Entering Gaussian System, Link 0=g09 Initial command: /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe /work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70317.inp -scrdir=/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 70318. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 23-Oct-2014 ****************************************** %rwf=B3LYP_631g2_Opt_S0_NoSymm_input0569-190032.rwf,1024GB %Mem=8000MB %NprocShared=8 Will use up to 8 processors via shared memory. --------------------------------- #P B3LYP/6-31G* # Opt Freq NoSymm --------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Thu Oct 23 01:29:34 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) ------------------------------------------------------ input0569.dat, no previous checkpoint file, 21/10/2014 ------------------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 6 -6.04748 -0.13047 1.07387 6 -5.65357 -1.53463 -0.8 6 -6.92901 -0.91778 -1.46659 6 -7.97525 -0.47458 -0.39078 6 -7.27277 0.28222 0.70856 1 -7.3841 -1.68742 -2.13422 1 -8.73733 0.18831 -0.87054 1 -7.75153 1.17255 1.12931 1 -5.64494 -2.64678 -0.87067 8 -5.48762 -1.30215 0.5912 8 -4.39386 -0.9818 -1.10488 8 -6.69172 0.13301 -2.35697 1 -6.12664 0.78783 -1.93785 8 -8.58517 -1.64814 0.09978 1 -9.38296 -1.38099 0.53515 6 -5.12036 0.61712 1.98336 8 -5.71957 1.02902 3.10767 8 -3.87189 0.87032 1.71131 6 -5.007 1.78113 4.08573 1 -5.77947 1.9293 4.84659 1 -4.16494 1.21442 4.50164 1 -4.66926 2.74671 3.68968 6 -2.88105 0.24588 -2.43463 6 -1.54146 -1.27811 -1.14498 6 -1.66029 -2.33101 -2.27884 6 -3.11359 -2.23917 -2.86147 6 -3.88028 -0.94787 -2.4281 1 -2.493 0.38709 -3.47335 1 -1.45947 -3.34302 -1.84805 1 -3.05493 -2.21182 -3.98079 1 -4.69741 -0.76548 -3.16731 1 -2.2382 -1.5845 -0.32034 8 -1.736 0.04374 -1.60827 8 -0.38545 -1.09823 -0.38828 8 -0.80861 -2.09975 -3.37621 1 0.06583 -2.37329 -3.11864 8 -3.88429 -3.3494 -2.46638 1 -3.55772 -4.09432 -2.9534 6 -3.50427 1.57405 -1.95859 8 -2.59691 2.57299 -1.85583 8 -4.66601 1.81092 -1.65739 6 1.57253 0.28459 -0.06688 6 3.59172 -0.9711 0.19917 6 3.25249 -1.68137 -1.14933 6 1.73675 -2.02627 -1.19656 6 0.85894 -0.74825 -0.99606 1 2.13618 0.99701 -0.72371 1 3.85124 -2.62424 -1.20107 1 1.50113 -2.49602 -2.18458 1 0.70468 -0.2618 -1.99005 1 3.94582 -1.70369 0.98879 8 2.4959 -0.33921 0.81806 8 4.53472 0.0464 -0.04804 8 3.50598 -0.90369 -2.29741 1 4.44383 -0.77088 -2.34235 8 1.42027 -3.07413 -0.31941 1 1.54697 -2.76238 0.5695 6 0.61397 1.12512 0.78394 8 0.23857 0.92467 2.08191 8 0.09509 2.16185 0.41675 6 0.37396 -0.32553 2.71637 1 0.14837 -1.17471 2.06091 1 1.37832 -0.43607 3.13865 1 -0.36576 -0.26677 3.52172 6 6.64421 -0.29447 1.24654 6 7.76654 1.00653 -0.4246 6 6.56656 2.00086 -0.53754 6 5.70043 1.96171 0.75429 6 5.3114 0.48193 1.06531 1 7.21232 0.21094 2.0721 1 5.9561 1.72435 -1.43043 1 6.25474 2.38948 1.62363 1 4.71732 0.42732 2.00907 1 8.1998 0.76775 -1.42289 8 7.42224 -0.27923 0.05017 8 8.7022 1.49741 0.48961 1 9.55552 1.16413 0.2482 8 6.99727 3.28809 -0.87707 1 7.46031 3.6514 -0.13121 8 4.58025 2.79908 0.69554 1 4.0952 2.58815 -0.09404 6 6.48988 -1.76082 1.65796 8 7.50497 -2.56618 2.05663 8 5.45095 -2.39189 1.74162 6 8.82393 -2.0756 2.13571 1 9.37329 -2.93909 2.52127 1 9.21664 -1.78701 1.15486 1 8.90634 -1.23444 2.83349 6 -3.00049 3.83782 -1.36623 1 -3.70677 4.32351 -2.04797 1 -3.43787 3.78325 -0.36207 1 -2.05098 4.37999 -1.33929 19 -2.98556 0.99573 1.33151 Add atom 93 valence 3 ND= 2 dihedral 18 16 93 1 NAtoms= 93 NQM= 93 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 12 12 12 12 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 16 16 16 1 16 1 12 16 16 AtmWgt= 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 NucSpn= 1 0 0 0 1 0 1 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 1 1 12 12 12 12 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 1 1 16 16 1 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 0 0 1 0 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 12 16 16 12 1 1 1 12 1 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 0 0 0 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 91 92 93 IAtWgt= 1 1 39 AtmWgt= 1.0078250 1.0078250 38.9637079 NucSpn= 1 1 3 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 5.8500000 NMagM= 2.7928460 2.7928460 0.3914660 AtZNuc= 1.0000000 1.0000000 19.0000000 Leave Link 101 at Thu Oct 23 01:29:34 2014, MaxMem= 1048576000 cpu: 2.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3435 estimate D2E/DX2 ! ! R2 R(1,10) 1.3854 estimate D2E/DX2 ! ! R3 R(1,16) 1.4985 estimate D2E/DX2 ! ! R4 R(1,93) 3.2726 estimate D2E/DX2 ! ! R5 R(2,3) 1.5658 estimate D2E/DX2 ! ! R6 R(2,9) 1.1144 estimate D2E/DX2 ! ! R7 R(2,10) 1.4202 estimate D2E/DX2 ! ! R8 R(2,11) 1.4091 estimate D2E/DX2 ! ! R9 R(3,4) 1.5647 estimate D2E/DX2 ! ! R10 R(3,6) 1.1159 estimate D2E/DX2 ! ! R11 R(3,12) 1.3976 estimate D2E/DX2 ! ! R12 R(4,5) 1.5082 estimate D2E/DX2 ! ! R13 R(4,7) 1.1182 estimate D2E/DX2 ! ! R14 R(4,14) 1.4106 estimate D2E/DX2 ! ! R15 R(5,8) 1.095 estimate D2E/DX2 ! ! R16 R(11,27) 1.4198 estimate D2E/DX2 ! ! R17 R(12,13) 0.9611 estimate D2E/DX2 ! ! R18 R(14,15) 0.9473 estimate D2E/DX2 ! ! R19 R(16,17) 1.3389 estimate D2E/DX2 ! ! R20 R(16,18) 1.3026 estimate D2E/DX2 ! ! R21 R(16,93) 2.264 estimate D2E/DX2 ! ! R22 R(17,19) 1.4248 estimate D2E/DX2 ! ! R23 R(18,93) 0.9724 estimate D2E/DX2 ! ! R24 R(19,20) 1.0943 estimate D2E/DX2 ! ! R25 R(19,21) 1.0969 estimate D2E/DX2 ! ! R26 R(19,22) 1.0969 estimate D2E/DX2 ! ! R27 R(23,27) 1.5568 estimate D2E/DX2 ! ! R28 R(23,28) 1.1178 estimate D2E/DX2 ! ! R29 R(23,33) 1.4265 estimate D2E/DX2 ! ! R30 R(23,39) 1.5424 estimate D2E/DX2 ! ! R31 R(24,25) 1.5519 estimate D2E/DX2 ! ! R32 R(24,32) 1.1222 estimate D2E/DX2 ! ! R33 R(24,33) 1.4141 estimate D2E/DX2 ! ! R34 R(24,34) 1.3933 estimate D2E/DX2 ! ! R35 R(25,26) 1.5684 estimate D2E/DX2 ! ! R36 R(25,29) 1.1181 estimate D2E/DX2 ! ! R37 R(25,35) 1.4082 estimate D2E/DX2 ! ! R38 R(26,27) 1.563 estimate D2E/DX2 ! ! R39 R(26,30) 1.1212 estimate D2E/DX2 ! ! R40 R(26,37) 1.4081 estimate D2E/DX2 ! ! R41 R(27,31) 1.1169 estimate D2E/DX2 ! ! R42 R(34,46) 1.4284 estimate D2E/DX2 ! ! R43 R(35,36) 0.9517 estimate D2E/DX2 ! ! R44 R(37,38) 0.948 estimate D2E/DX2 ! ! R45 R(39,40) 1.3534 estimate D2E/DX2 ! ! R46 R(39,41) 1.2233 estimate D2E/DX2 ! ! R47 R(40,89) 1.415 estimate D2E/DX2 ! ! R48 R(42,46) 1.5618 estimate D2E/DX2 ! ! R49 R(42,47) 1.121 estimate D2E/DX2 ! ! R50 R(42,52) 1.423 estimate D2E/DX2 ! ! R51 R(42,58) 1.5327 estimate D2E/DX2 ! ! R52 R(43,44) 1.5614 estimate D2E/DX2 ! ! R53 R(43,51) 1.1338 estimate D2E/DX2 ! ! R54 R(43,52) 1.4082 estimate D2E/DX2 ! ! R55 R(43,53) 1.4091 estimate D2E/DX2 ! ! R56 R(44,45) 1.5552 estimate D2E/DX2 ! ! R57 R(44,48) 1.1181 estimate D2E/DX2 ! ! R58 R(44,54) 1.4097 estimate D2E/DX2 ! ! R59 R(45,46) 1.5634 estimate D2E/DX2 ! ! R60 R(45,49) 1.1191 estimate D2E/DX2 ! ! R61 R(45,56) 1.4027 estimate D2E/DX2 ! ! R62 R(46,50) 1.1173 estimate D2E/DX2 ! ! R63 R(53,69) 1.4256 estimate D2E/DX2 ! ! R64 R(54,55) 0.9483 estimate D2E/DX2 ! ! R65 R(56,57) 0.9505 estimate D2E/DX2 ! ! R66 R(58,59) 1.366 estimate D2E/DX2 ! ! R67 R(58,60) 1.2161 estimate D2E/DX2 ! ! R68 R(59,61) 1.4085 estimate D2E/DX2 ! ! R69 R(61,62) 1.0962 estimate D2E/DX2 ! ! R70 R(61,63) 1.0951 estimate D2E/DX2 ! ! R71 R(61,64) 1.0951 estimate D2E/DX2 ! ! R72 R(65,69) 1.5531 estimate D2E/DX2 ! ! R73 R(65,70) 1.1224 estimate D2E/DX2 ! ! R74 R(65,75) 1.4272 estimate D2E/DX2 ! ! R75 R(65,82) 1.5308 estimate D2E/DX2 ! ! R76 R(66,67) 1.5625 estimate D2E/DX2 ! ! R77 R(66,74) 1.1141 estimate D2E/DX2 ! ! R78 R(66,75) 1.4132 estimate D2E/DX2 ! ! R79 R(66,76) 1.3972 estimate D2E/DX2 ! ! R80 R(67,68) 1.5558 estimate D2E/DX2 ! ! R81 R(67,71) 1.1164 estimate D2E/DX2 ! ! R82 R(67,78) 1.3992 estimate D2E/DX2 ! ! R83 R(68,69) 1.5613 estimate D2E/DX2 ! ! R84 R(68,72) 1.1162 estimate D2E/DX2 ! ! R85 R(68,80) 1.3998 estimate D2E/DX2 ! ! R86 R(69,73) 1.1165 estimate D2E/DX2 ! ! R87 R(76,77) 0.9474 estimate D2E/DX2 ! ! R88 R(78,79) 0.9501 estimate D2E/DX2 ! ! R89 R(80,81) 0.9504 estimate D2E/DX2 ! ! R90 R(82,83) 1.3557 estimate D2E/DX2 ! ! R91 R(82,84) 1.2185 estimate D2E/DX2 ! ! R92 R(83,85) 1.4095 estimate D2E/DX2 ! ! R93 R(85,86) 1.0937 estimate D2E/DX2 ! ! R94 R(85,87) 1.0952 estimate D2E/DX2 ! ! R95 R(85,88) 1.096 estimate D2E/DX2 ! ! R96 R(89,90) 1.0952 estimate D2E/DX2 ! ! R97 R(89,91) 1.0966 estimate D2E/DX2 ! ! R98 R(89,92) 1.0937 estimate D2E/DX2 ! ! A1 A(5,1,10) 122.25 estimate D2E/DX2 ! ! A2 A(5,1,16) 125.1699 estimate D2E/DX2 ! ! A3 A(5,1,93) 140.2615 estimate D2E/DX2 ! ! A4 A(10,1,16) 112.5423 estimate D2E/DX2 ! ! A5 A(10,1,93) 86.5817 estimate D2E/DX2 ! ! A6 A(3,2,9) 111.8675 estimate D2E/DX2 ! ! A7 A(3,2,10) 116.5979 estimate D2E/DX2 ! ! A8 A(3,2,11) 118.7875 estimate D2E/DX2 ! ! A9 A(9,2,10) 102.9776 estimate D2E/DX2 ! ! A10 A(9,2,11) 111.771 estimate D2E/DX2 ! ! A11 A(10,2,11) 92.48 estimate D2E/DX2 ! ! A12 A(2,3,4) 111.3176 estimate D2E/DX2 ! ! A13 A(2,3,6) 108.3729 estimate D2E/DX2 ! ! A14 A(2,3,12) 115.4118 estimate D2E/DX2 ! ! A15 A(4,3,6) 109.5133 estimate D2E/DX2 ! ! A16 A(4,3,12) 109.7907 estimate D2E/DX2 ! ! A17 A(6,3,12) 101.9264 estimate D2E/DX2 ! ! A18 A(3,4,5) 109.3807 estimate D2E/DX2 ! ! A19 A(3,4,7) 109.1848 estimate D2E/DX2 ! ! A20 A(3,4,14) 107.0109 estimate D2E/DX2 ! ! A21 A(5,4,7) 109.4329 estimate D2E/DX2 ! ! A22 A(5,4,14) 111.4293 estimate D2E/DX2 ! ! A23 A(7,4,14) 110.3475 estimate D2E/DX2 ! ! A24 A(1,5,4) 117.9579 estimate D2E/DX2 ! ! A25 A(1,5,8) 122.9596 estimate D2E/DX2 ! ! A26 A(4,5,8) 118.9755 estimate D2E/DX2 ! ! A27 A(1,10,2) 115.6266 estimate D2E/DX2 ! ! A28 A(2,11,27) 122.3046 estimate D2E/DX2 ! ! A29 A(3,12,13) 109.5274 estimate D2E/DX2 ! ! A30 A(4,14,15) 106.819 estimate D2E/DX2 ! ! A31 A(1,16,17) 112.7201 estimate D2E/DX2 ! ! A32 A(1,16,18) 124.2759 estimate D2E/DX2 ! ! A33 A(17,16,18) 122.9901 estimate D2E/DX2 ! ! A34 A(17,16,93) 127.7565 estimate D2E/DX2 ! ! A35 A(16,17,19) 120.9969 estimate D2E/DX2 ! ! A36 A(17,19,20) 101.2869 estimate D2E/DX2 ! ! A37 A(17,19,21) 111.8071 estimate D2E/DX2 ! ! A38 A(17,19,22) 111.7651 estimate D2E/DX2 ! ! A39 A(20,19,21) 110.3772 estimate D2E/DX2 ! ! A40 A(20,19,22) 110.4378 estimate D2E/DX2 ! ! A41 A(21,19,22) 110.8128 estimate D2E/DX2 ! ! A42 A(27,23,28) 108.8808 estimate D2E/DX2 ! ! A43 A(27,23,33) 113.837 estimate D2E/DX2 ! ! A44 A(27,23,39) 113.5565 estimate D2E/DX2 ! ! A45 A(28,23,33) 106.1144 estimate D2E/DX2 ! ! A46 A(28,23,39) 108.5594 estimate D2E/DX2 ! ! A47 A(33,23,39) 105.5192 estimate D2E/DX2 ! ! A48 A(25,24,32) 107.7052 estimate D2E/DX2 ! ! A49 A(25,24,33) 112.6001 estimate D2E/DX2 ! ! A50 A(25,24,34) 123.2248 estimate D2E/DX2 ! ! A51 A(32,24,33) 114.2385 estimate D2E/DX2 ! ! A52 A(32,24,34) 98.7008 estimate D2E/DX2 ! ! A53 A(33,24,34) 99.8684 estimate D2E/DX2 ! ! A54 A(24,25,26) 107.6158 estimate D2E/DX2 ! ! A55 A(24,25,29) 108.5931 estimate D2E/DX2 ! ! A56 A(24,25,35) 114.3072 estimate D2E/DX2 ! ! A57 A(26,25,29) 111.2572 estimate D2E/DX2 ! ! A58 A(26,25,35) 105.1474 estimate D2E/DX2 ! ! A59 A(29,25,35) 109.8932 estimate D2E/DX2 ! ! A60 A(25,26,27) 113.571 estimate D2E/DX2 ! ! A61 A(25,26,30) 108.8935 estimate D2E/DX2 ! ! A62 A(25,26,37) 110.9015 estimate D2E/DX2 ! ! A63 A(27,26,30) 106.3979 estimate D2E/DX2 ! ! A64 A(27,26,37) 107.7653 estimate D2E/DX2 ! ! A65 A(30,26,37) 109.147 estimate D2E/DX2 ! ! A66 A(11,27,23) 104.7391 estimate D2E/DX2 ! ! A67 A(11,27,26) 114.5877 estimate D2E/DX2 ! ! A68 A(11,27,31) 110.86 estimate D2E/DX2 ! ! A69 A(23,27,26) 108.5114 estimate D2E/DX2 ! ! A70 A(23,27,31) 109.9747 estimate D2E/DX2 ! ! A71 A(26,27,31) 108.0762 estimate D2E/DX2 ! ! A72 A(23,33,24) 115.6368 estimate D2E/DX2 ! ! A73 A(24,34,46) 121.5561 estimate D2E/DX2 ! ! A74 A(25,35,36) 107.3123 estimate D2E/DX2 ! ! A75 A(26,37,38) 106.6698 estimate D2E/DX2 ! ! A76 A(23,39,40) 112.837 estimate D2E/DX2 ! ! A77 A(23,39,41) 128.7883 estimate D2E/DX2 ! ! A78 A(40,39,41) 118.3641 estimate D2E/DX2 ! ! A79 A(39,40,89) 119.6559 estimate D2E/DX2 ! ! A80 A(46,42,47) 107.5419 estimate D2E/DX2 ! ! A81 A(46,42,52) 112.1208 estimate D2E/DX2 ! ! A82 A(46,42,58) 114.0265 estimate D2E/DX2 ! ! A83 A(47,42,52) 108.4641 estimate D2E/DX2 ! ! A84 A(47,42,58) 106.9295 estimate D2E/DX2 ! ! A85 A(52,42,58) 107.5181 estimate D2E/DX2 ! ! A86 A(44,43,51) 112.0488 estimate D2E/DX2 ! ! A87 A(44,43,52) 114.4943 estimate D2E/DX2 ! ! A88 A(44,43,53) 108.8049 estimate D2E/DX2 ! ! A89 A(51,43,52) 103.1133 estimate D2E/DX2 ! ! A90 A(51,43,53) 112.3163 estimate D2E/DX2 ! ! A91 A(52,43,53) 105.8928 estimate D2E/DX2 ! ! A92 A(43,44,45) 109.8069 estimate D2E/DX2 ! ! A93 A(43,44,48) 107.8912 estimate D2E/DX2 ! ! A94 A(43,44,54) 114.4158 estimate D2E/DX2 ! ! A95 A(45,44,48) 109.4815 estimate D2E/DX2 ! ! A96 A(45,44,54) 105.8356 estimate D2E/DX2 ! ! A97 A(48,44,54) 109.3437 estimate D2E/DX2 ! ! A98 A(44,45,46) 111.2264 estimate D2E/DX2 ! ! A99 A(44,45,49) 108.9715 estimate D2E/DX2 ! ! A100 A(44,45,56) 111.5043 estimate D2E/DX2 ! ! A101 A(46,45,49) 109.7644 estimate D2E/DX2 ! ! A102 A(46,45,56) 113.817 estimate D2E/DX2 ! ! A103 A(49,45,56) 101.012 estimate D2E/DX2 ! ! A104 A(34,46,42) 107.8732 estimate D2E/DX2 ! ! A105 A(34,46,45) 110.0853 estimate D2E/DX2 ! ! A106 A(34,46,50) 111.4021 estimate D2E/DX2 ! ! A107 A(42,46,45) 111.1222 estimate D2E/DX2 ! ! A108 A(42,46,50) 107.7238 estimate D2E/DX2 ! ! A109 A(45,46,50) 108.6232 estimate D2E/DX2 ! ! A110 A(42,52,43) 115.3622 estimate D2E/DX2 ! ! A111 A(43,53,69) 116.6259 estimate D2E/DX2 ! ! A112 A(44,54,55) 107.0799 estimate D2E/DX2 ! ! A113 A(45,56,57) 108.0423 estimate D2E/DX2 ! ! A114 A(42,58,59) 128.2342 estimate D2E/DX2 ! ! A115 A(42,58,60) 124.5234 estimate D2E/DX2 ! ! A116 A(59,58,60) 107.1432 estimate D2E/DX2 ! ! A117 A(58,59,61) 122.1318 estimate D2E/DX2 ! ! A118 A(59,61,62) 113.4829 estimate D2E/DX2 ! ! A119 A(59,61,63) 110.5759 estimate D2E/DX2 ! ! A120 A(59,61,64) 102.633 estimate D2E/DX2 ! ! A121 A(62,61,63) 109.9453 estimate D2E/DX2 ! ! A122 A(62,61,64) 110.0169 estimate D2E/DX2 ! ! A123 A(63,61,64) 109.9586 estimate D2E/DX2 ! ! A124 A(69,65,70) 107.1636 estimate D2E/DX2 ! ! A125 A(69,65,75) 111.3878 estimate D2E/DX2 ! ! A126 A(69,65,82) 115.0697 estimate D2E/DX2 ! ! A127 A(70,65,75) 109.6236 estimate D2E/DX2 ! ! A128 A(70,65,82) 106.5405 estimate D2E/DX2 ! ! A129 A(75,65,82) 106.887 estimate D2E/DX2 ! ! A130 A(67,66,74) 111.7322 estimate D2E/DX2 ! ! A131 A(67,66,75) 114.5924 estimate D2E/DX2 ! ! A132 A(67,66,76) 109.7558 estimate D2E/DX2 ! ! A133 A(74,66,75) 101.5821 estimate D2E/DX2 ! ! A134 A(74,66,76) 113.6508 estimate D2E/DX2 ! ! A135 A(75,66,76) 105.2467 estimate D2E/DX2 ! ! A136 A(66,67,68) 110.5801 estimate D2E/DX2 ! ! A137 A(66,67,71) 108.6712 estimate D2E/DX2 ! ! A138 A(66,67,78) 111.505 estimate D2E/DX2 ! ! A139 A(68,67,71) 110.6978 estimate D2E/DX2 ! ! A140 A(68,67,78) 113.3288 estimate D2E/DX2 ! ! A141 A(71,67,78) 101.6597 estimate D2E/DX2 ! ! A142 A(67,68,69) 109.1453 estimate D2E/DX2 ! ! A143 A(67,68,72) 111.135 estimate D2E/DX2 ! ! A144 A(67,68,80) 113.3032 estimate D2E/DX2 ! ! A145 A(69,68,72) 109.378 estimate D2E/DX2 ! ! A146 A(69,68,80) 112.0815 estimate D2E/DX2 ! ! A147 A(72,68,80) 101.5851 estimate D2E/DX2 ! ! A148 A(53,69,65) 113.9496 estimate D2E/DX2 ! ! A149 A(53,69,68) 105.647 estimate D2E/DX2 ! ! A150 A(53,69,73) 110.8117 estimate D2E/DX2 ! ! A151 A(65,69,68) 106.4521 estimate D2E/DX2 ! ! A152 A(65,69,73) 109.4834 estimate D2E/DX2 ! ! A153 A(68,69,73) 110.3233 estimate D2E/DX2 ! ! A154 A(65,75,66) 115.0969 estimate D2E/DX2 ! ! A155 A(66,76,77) 108.2306 estimate D2E/DX2 ! ! A156 A(67,78,79) 108.1383 estimate D2E/DX2 ! ! A157 A(68,80,81) 108.0909 estimate D2E/DX2 ! ! A158 A(65,82,83) 124.9315 estimate D2E/DX2 ! ! A159 A(65,82,84) 126.9092 estimate D2E/DX2 ! ! A160 A(83,82,84) 108.0935 estimate D2E/DX2 ! ! A161 A(82,83,85) 120.6912 estimate D2E/DX2 ! ! A162 A(83,85,86) 102.4176 estimate D2E/DX2 ! ! A163 A(83,85,87) 112.1482 estimate D2E/DX2 ! ! A164 A(83,85,88) 111.9142 estimate D2E/DX2 ! ! A165 A(86,85,87) 110.0993 estimate D2E/DX2 ! ! A166 A(86,85,88) 110.105 estimate D2E/DX2 ! ! A167 A(87,85,88) 109.9355 estimate D2E/DX2 ! ! A168 A(40,89,90) 111.404 estimate D2E/DX2 ! ! A169 A(40,89,91) 112.7114 estimate D2E/DX2 ! ! A170 A(40,89,92) 101.7714 estimate D2E/DX2 ! ! A171 A(90,89,91) 109.5635 estimate D2E/DX2 ! ! A172 A(90,89,92) 110.8144 estimate D2E/DX2 ! ! A173 A(91,89,92) 110.3866 estimate D2E/DX2 ! ! A174 A(1,93,18) 29.9528 estimate D2E/DX2 ! ! D1 D(10,1,5,4) -7.7093 estimate D2E/DX2 ! ! D2 D(10,1,5,8) 176.0952 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 169.8848 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -6.3106 estimate D2E/DX2 ! ! D5 D(93,1,5,4) 122.7317 estimate D2E/DX2 ! ! D6 D(93,1,5,8) -53.4638 estimate D2E/DX2 ! ! D7 D(5,1,10,2) 43.4686 estimate D2E/DX2 ! ! D8 D(16,1,10,2) -134.4022 estimate D2E/DX2 ! ! D9 D(93,1,10,2) -107.3609 estimate D2E/DX2 ! ! D10 D(5,1,16,17) 48.7878 estimate D2E/DX2 ! ! D11 D(5,1,16,18) -129.89 estimate D2E/DX2 ! ! D12 D(10,1,16,17) -133.4151 estimate D2E/DX2 ! ! D13 D(10,1,16,18) 47.9071 estimate D2E/DX2 ! ! D14 D(5,1,93,18) 86.5533 estimate D2E/DX2 ! ! D15 D(10,1,93,18) -133.598 estimate D2E/DX2 ! ! D16 D(9,2,3,4) 103.1058 estimate D2E/DX2 ! ! D17 D(9,2,3,6) -17.3867 estimate D2E/DX2 ! ! D18 D(9,2,3,12) -130.8944 estimate D2E/DX2 ! ! D19 D(10,2,3,4) -15.0309 estimate D2E/DX2 ! ! D20 D(10,2,3,6) -135.5235 estimate D2E/DX2 ! ! D21 D(10,2,3,12) 110.9688 estimate D2E/DX2 ! ! D22 D(11,2,3,4) -124.3207 estimate D2E/DX2 ! ! D23 D(11,2,3,6) 115.1867 estimate D2E/DX2 ! ! D24 D(11,2,3,12) 1.6791 estimate D2E/DX2 ! ! D25 D(3,2,10,1) -28.6205 estimate D2E/DX2 ! ! D26 D(9,2,10,1) -151.4988 estimate D2E/DX2 ! ! D27 D(11,2,10,1) 95.4871 estimate D2E/DX2 ! ! D28 D(3,2,11,27) -60.1329 estimate D2E/DX2 ! ! D29 D(9,2,11,27) 72.4826 estimate D2E/DX2 ! ! D30 D(10,2,11,27) 177.5137 estimate D2E/DX2 ! ! D31 D(2,3,4,5) 45.799 estimate D2E/DX2 ! ! D32 D(2,3,4,7) 165.523 estimate D2E/DX2 ! ! D33 D(2,3,4,14) -75.0409 estimate D2E/DX2 ! ! D34 D(6,3,4,5) 165.6179 estimate D2E/DX2 ! ! D35 D(6,3,4,7) -74.6581 estimate D2E/DX2 ! ! D36 D(6,3,4,14) 44.778 estimate D2E/DX2 ! ! D37 D(12,3,4,5) -83.2494 estimate D2E/DX2 ! ! D38 D(12,3,4,7) 36.4747 estimate D2E/DX2 ! ! D39 D(12,3,4,14) 155.9108 estimate D2E/DX2 ! ! D40 D(2,3,12,13) -50.6646 estimate D2E/DX2 ! ! D41 D(4,3,12,13) 76.112 estimate D2E/DX2 ! ! D42 D(6,3,12,13) -167.8589 estimate D2E/DX2 ! ! D43 D(3,4,5,1) -37.0036 estimate D2E/DX2 ! ! D44 D(3,4,5,8) 139.3477 estimate D2E/DX2 ! ! D45 D(7,4,5,1) -156.5749 estimate D2E/DX2 ! ! D46 D(7,4,5,8) 19.7763 estimate D2E/DX2 ! ! D47 D(14,4,5,1) 81.1103 estimate D2E/DX2 ! ! D48 D(14,4,5,8) -102.5384 estimate D2E/DX2 ! ! D49 D(3,4,14,15) -162.7795 estimate D2E/DX2 ! ! D50 D(5,4,14,15) 77.6908 estimate D2E/DX2 ! ! D51 D(7,4,14,15) -44.0954 estimate D2E/DX2 ! ! D52 D(2,11,27,23) 154.8017 estimate D2E/DX2 ! ! D53 D(2,11,27,26) -86.4208 estimate D2E/DX2 ! ! D54 D(2,11,27,31) 36.2303 estimate D2E/DX2 ! ! D55 D(1,16,17,19) -178.7267 estimate D2E/DX2 ! ! D56 D(18,16,17,19) -0.0293 estimate D2E/DX2 ! ! D57 D(93,16,17,19) -1.2743 estimate D2E/DX2 ! ! D58 D(18,16,93,1) 170.3117 estimate D2E/DX2 ! ! D59 D(16,17,19,20) -179.3905 estimate D2E/DX2 ! ! D60 D(16,17,19,21) -61.8556 estimate D2E/DX2 ! ! D61 D(16,17,19,22) 63.0224 estimate D2E/DX2 ! ! D62 D(28,23,27,11) -175.5614 estimate D2E/DX2 ! ! D63 D(28,23,27,26) 61.6323 estimate D2E/DX2 ! ! D64 D(28,23,27,31) -56.3923 estimate D2E/DX2 ! ! D65 D(33,23,27,11) 66.2873 estimate D2E/DX2 ! ! D66 D(33,23,27,26) -56.519 estimate D2E/DX2 ! ! D67 D(33,23,27,31) -174.5436 estimate D2E/DX2 ! ! D68 D(39,23,27,11) -54.4921 estimate D2E/DX2 ! ! D69 D(39,23,27,26) -177.2984 estimate D2E/DX2 ! ! D70 D(39,23,27,31) 64.677 estimate D2E/DX2 ! ! D71 D(27,23,33,24) 12.6287 estimate D2E/DX2 ! ! D72 D(28,23,33,24) -107.1 estimate D2E/DX2 ! ! D73 D(39,23,33,24) 137.8085 estimate D2E/DX2 ! ! D74 D(27,23,39,40) 174.4567 estimate D2E/DX2 ! ! D75 D(27,23,39,41) -4.3218 estimate D2E/DX2 ! ! D76 D(28,23,39,40) -64.2938 estimate D2E/DX2 ! ! D77 D(28,23,39,41) 116.9276 estimate D2E/DX2 ! ! D78 D(33,23,39,40) 49.1028 estimate D2E/DX2 ! ! D79 D(33,23,39,41) -129.6757 estimate D2E/DX2 ! ! D80 D(32,24,25,26) 65.3726 estimate D2E/DX2 ! ! D81 D(32,24,25,29) -55.1685 estimate D2E/DX2 ! ! D82 D(32,24,25,35) -178.2526 estimate D2E/DX2 ! ! D83 D(33,24,25,26) -61.4746 estimate D2E/DX2 ! ! D84 D(33,24,25,29) 177.9843 estimate D2E/DX2 ! ! D85 D(33,24,25,35) 54.9002 estimate D2E/DX2 ! ! D86 D(34,24,25,26) 178.8839 estimate D2E/DX2 ! ! D87 D(34,24,25,29) 58.3429 estimate D2E/DX2 ! ! D88 D(34,24,25,35) -64.7412 estimate D2E/DX2 ! ! D89 D(25,24,33,23) 48.1928 estimate D2E/DX2 ! ! D90 D(32,24,33,23) -75.0835 estimate D2E/DX2 ! ! D91 D(34,24,33,23) -179.3666 estimate D2E/DX2 ! ! D92 D(25,24,34,46) 59.2289 estimate D2E/DX2 ! ! D93 D(32,24,34,46) 177.1348 estimate D2E/DX2 ! ! D94 D(33,24,34,46) -66.2385 estimate D2E/DX2 ! ! D95 D(24,25,26,27) 14.2912 estimate D2E/DX2 ! ! D96 D(24,25,26,30) 132.6417 estimate D2E/DX2 ! ! D97 D(24,25,26,37) -107.2397 estimate D2E/DX2 ! ! D98 D(29,25,26,27) 133.1386 estimate D2E/DX2 ! ! D99 D(29,25,26,30) -108.5109 estimate D2E/DX2 ! ! D100 D(29,25,26,37) 11.6077 estimate D2E/DX2 ! ! D101 D(35,25,26,27) -107.943 estimate D2E/DX2 ! ! D102 D(35,25,26,30) 10.4074 estimate D2E/DX2 ! ! D103 D(35,25,26,37) 130.5261 estimate D2E/DX2 ! ! D104 D(24,25,35,36) 77.0098 estimate D2E/DX2 ! ! D105 D(26,25,35,36) -165.1963 estimate D2E/DX2 ! ! D106 D(29,25,35,36) -45.3682 estimate D2E/DX2 ! ! D107 D(25,26,27,11) -77.6108 estimate D2E/DX2 ! ! D108 D(25,26,27,23) 39.0211 estimate D2E/DX2 ! ! D109 D(25,26,27,31) 158.2453 estimate D2E/DX2 ! ! D110 D(30,26,27,11) 162.6103 estimate D2E/DX2 ! ! D111 D(30,26,27,23) -80.7578 estimate D2E/DX2 ! ! D112 D(30,26,27,31) 38.4664 estimate D2E/DX2 ! ! D113 D(37,26,27,11) 45.6544 estimate D2E/DX2 ! ! D114 D(37,26,27,23) 162.2863 estimate D2E/DX2 ! ! D115 D(37,26,27,31) -78.4895 estimate D2E/DX2 ! ! D116 D(25,26,37,38) -71.9892 estimate D2E/DX2 ! ! D117 D(27,26,37,38) 163.1318 estimate D2E/DX2 ! ! D118 D(30,26,37,38) 47.9784 estimate D2E/DX2 ! ! D119 D(24,34,46,42) 140.6277 estimate D2E/DX2 ! ! D120 D(24,34,46,45) -97.9685 estimate D2E/DX2 ! ! D121 D(24,34,46,50) 22.5968 estimate D2E/DX2 ! ! D122 D(23,39,40,89) -176.8341 estimate D2E/DX2 ! ! D123 D(41,39,40,89) 2.0839 estimate D2E/DX2 ! ! D124 D(39,40,89,90) -65.7076 estimate D2E/DX2 ! ! D125 D(39,40,89,91) 57.9305 estimate D2E/DX2 ! ! D126 D(39,40,89,92) 176.1576 estimate D2E/DX2 ! ! D127 D(47,42,46,34) -145.7977 estimate D2E/DX2 ! ! D128 D(47,42,46,45) 93.4452 estimate D2E/DX2 ! ! D129 D(47,42,46,50) -25.4276 estimate D2E/DX2 ! ! D130 D(52,42,46,34) 95.0562 estimate D2E/DX2 ! ! D131 D(52,42,46,45) -25.7009 estimate D2E/DX2 ! ! D132 D(52,42,46,50) -144.5737 estimate D2E/DX2 ! ! D133 D(58,42,46,34) -27.4201 estimate D2E/DX2 ! ! D134 D(58,42,46,45) -148.1771 estimate D2E/DX2 ! ! D135 D(58,42,46,50) 92.95 estimate D2E/DX2 ! ! D136 D(46,42,52,43) 64.2289 estimate D2E/DX2 ! ! D137 D(47,42,52,43) -54.3737 estimate D2E/DX2 ! ! D138 D(58,42,52,43) -169.6715 estimate D2E/DX2 ! ! D139 D(46,42,58,59) 97.2649 estimate D2E/DX2 ! ! D140 D(46,42,58,60) -86.8324 estimate D2E/DX2 ! ! D141 D(47,42,58,59) -144.0083 estimate D2E/DX2 ! ! D142 D(47,42,58,60) 31.8944 estimate D2E/DX2 ! ! D143 D(52,42,58,59) -27.6978 estimate D2E/DX2 ! ! D144 D(52,42,58,60) 148.2049 estimate D2E/DX2 ! ! D145 D(51,43,44,45) 93.6186 estimate D2E/DX2 ! ! D146 D(51,43,44,48) -25.6401 estimate D2E/DX2 ! ! D147 D(51,43,44,54) -147.5642 estimate D2E/DX2 ! ! D148 D(52,43,44,45) -23.3509 estimate D2E/DX2 ! ! D149 D(52,43,44,48) -142.6096 estimate D2E/DX2 ! ! D150 D(52,43,44,54) 95.4663 estimate D2E/DX2 ! ! D151 D(53,43,44,45) -141.5823 estimate D2E/DX2 ! ! D152 D(53,43,44,48) 99.159 estimate D2E/DX2 ! ! D153 D(53,43,44,54) -22.7651 estimate D2E/DX2 ! ! D154 D(44,43,52,42) -37.0539 estimate D2E/DX2 ! ! D155 D(51,43,52,42) -159.0392 estimate D2E/DX2 ! ! D156 D(53,43,52,42) 82.8156 estimate D2E/DX2 ! ! D157 D(44,43,53,69) -158.4943 estimate D2E/DX2 ! ! D158 D(51,43,53,69) -33.8526 estimate D2E/DX2 ! ! D159 D(52,43,53,69) 77.9778 estimate D2E/DX2 ! ! D160 D(43,44,45,46) 56.5577 estimate D2E/DX2 ! ! D161 D(43,44,45,49) 177.6972 estimate D2E/DX2 ! ! D162 D(43,44,45,56) -71.6599 estimate D2E/DX2 ! ! D163 D(48,44,45,46) 174.8366 estimate D2E/DX2 ! ! D164 D(48,44,45,49) -64.0238 estimate D2E/DX2 ! ! D165 D(48,44,45,56) 46.6191 estimate D2E/DX2 ! ! D166 D(54,44,45,46) -67.4176 estimate D2E/DX2 ! ! D167 D(54,44,45,49) 53.7219 estimate D2E/DX2 ! ! D168 D(54,44,45,56) 164.3649 estimate D2E/DX2 ! ! D169 D(43,44,54,55) 65.637 estimate D2E/DX2 ! ! D170 D(45,44,54,55) -173.3274 estimate D2E/DX2 ! ! D171 D(48,44,54,55) -55.4894 estimate D2E/DX2 ! ! D172 D(44,45,46,34) -151.0591 estimate D2E/DX2 ! ! D173 D(44,45,46,42) -31.6146 estimate D2E/DX2 ! ! D174 D(44,45,46,50) 86.7168 estimate D2E/DX2 ! ! D175 D(49,45,46,34) 88.2669 estimate D2E/DX2 ! ! D176 D(49,45,46,42) -152.2885 estimate D2E/DX2 ! ! D177 D(49,45,46,50) -33.9571 estimate D2E/DX2 ! ! D178 D(56,45,46,34) -24.096 estimate D2E/DX2 ! ! D179 D(56,45,46,42) 95.3486 estimate D2E/DX2 ! ! D180 D(56,45,46,50) -146.3201 estimate D2E/DX2 ! ! D181 D(44,45,56,57) 67.0752 estimate D2E/DX2 ! ! D182 D(46,45,56,57) -59.7431 estimate D2E/DX2 ! ! D183 D(49,45,56,57) -177.2892 estimate D2E/DX2 ! ! D184 D(43,53,69,65) 90.7663 estimate D2E/DX2 ! ! D185 D(43,53,69,68) -152.7316 estimate D2E/DX2 ! ! D186 D(43,53,69,73) -33.2383 estimate D2E/DX2 ! ! D187 D(42,58,59,61) -19.7634 estimate D2E/DX2 ! ! D188 D(60,58,59,61) 163.7686 estimate D2E/DX2 ! ! D189 D(58,59,61,62) -38.258 estimate D2E/DX2 ! ! D190 D(58,59,61,63) 85.8229 estimate D2E/DX2 ! ! D191 D(58,59,61,64) -156.933 estimate D2E/DX2 ! ! D192 D(70,65,69,53) 173.7107 estimate D2E/DX2 ! ! D193 D(70,65,69,68) 57.678 estimate D2E/DX2 ! ! D194 D(70,65,69,73) -61.5718 estimate D2E/DX2 ! ! D195 D(75,65,69,53) 53.8131 estimate D2E/DX2 ! ! D196 D(75,65,69,68) -62.2196 estimate D2E/DX2 ! ! D197 D(75,65,69,73) 178.5306 estimate D2E/DX2 ! ! D198 D(82,65,69,53) -68.032 estimate D2E/DX2 ! ! D199 D(82,65,69,68) 175.9353 estimate D2E/DX2 ! ! D200 D(82,65,69,73) 56.6854 estimate D2E/DX2 ! ! D201 D(69,65,75,66) 58.5757 estimate D2E/DX2 ! ! D202 D(70,65,75,66) -59.856 estimate D2E/DX2 ! ! D203 D(82,65,75,66) -174.9502 estimate D2E/DX2 ! ! D204 D(69,65,82,83) -169.96 estimate D2E/DX2 ! ! D205 D(69,65,82,84) 6.7317 estimate D2E/DX2 ! ! D206 D(70,65,82,83) -51.3541 estimate D2E/DX2 ! ! D207 D(70,65,82,84) 125.3375 estimate D2E/DX2 ! ! D208 D(75,65,82,83) 65.7932 estimate D2E/DX2 ! ! D209 D(75,65,82,84) -117.5151 estimate D2E/DX2 ! ! D210 D(74,66,67,68) 161.5465 estimate D2E/DX2 ! ! D211 D(74,66,67,71) 39.8521 estimate D2E/DX2 ! ! D212 D(74,66,67,78) -71.3975 estimate D2E/DX2 ! ! D213 D(75,66,67,68) 46.7041 estimate D2E/DX2 ! ! D214 D(75,66,67,71) -74.9903 estimate D2E/DX2 ! ! D215 D(75,66,67,78) 173.7601 estimate D2E/DX2 ! ! D216 D(76,66,67,68) -71.4387 estimate D2E/DX2 ! ! D217 D(76,66,67,71) 166.867 estimate D2E/DX2 ! ! D218 D(76,66,67,78) 55.6174 estimate D2E/DX2 ! ! D219 D(67,66,75,65) -50.1364 estimate D2E/DX2 ! ! D220 D(74,66,75,65) -170.7648 estimate D2E/DX2 ! ! D221 D(76,66,75,65) 70.5302 estimate D2E/DX2 ! ! D222 D(67,66,76,77) -152.3001 estimate D2E/DX2 ! ! D223 D(74,66,76,77) -26.3706 estimate D2E/DX2 ! ! D224 D(75,66,76,77) 83.9057 estimate D2E/DX2 ! ! D225 D(66,67,68,69) -52.2496 estimate D2E/DX2 ! ! D226 D(66,67,68,72) 68.4648 estimate D2E/DX2 ! ! D227 D(66,67,68,80) -177.8984 estimate D2E/DX2 ! ! D228 D(71,67,68,69) 68.2424 estimate D2E/DX2 ! ! D229 D(71,67,68,72) -171.0432 estimate D2E/DX2 ! ! D230 D(71,67,68,80) -57.4064 estimate D2E/DX2 ! ! D231 D(78,67,68,69) -178.2906 estimate D2E/DX2 ! ! D232 D(78,67,68,72) -57.5763 estimate D2E/DX2 ! ! D233 D(78,67,68,80) 56.0605 estimate D2E/DX2 ! ! D234 D(66,67,78,79) -70.0403 estimate D2E/DX2 ! ! D235 D(68,67,78,79) 55.5072 estimate D2E/DX2 ! ! D236 D(71,67,78,79) 174.3241 estimate D2E/DX2 ! ! D237 D(67,68,69,53) -62.0819 estimate D2E/DX2 ! ! D238 D(67,68,69,65) 59.4022 estimate D2E/DX2 ! ! D239 D(67,68,69,73) 178.1029 estimate D2E/DX2 ! ! D240 D(72,68,69,53) 176.135 estimate D2E/DX2 ! ! D241 D(72,68,69,65) -62.3808 estimate D2E/DX2 ! ! D242 D(72,68,69,73) 56.3199 estimate D2E/DX2 ! ! D243 D(80,68,69,53) 64.27 estimate D2E/DX2 ! ! D244 D(80,68,69,65) -174.2458 estimate D2E/DX2 ! ! D245 D(80,68,69,73) -55.5451 estimate D2E/DX2 ! ! D246 D(67,68,80,81) 53.1989 estimate D2E/DX2 ! ! D247 D(69,68,80,81) -70.864 estimate D2E/DX2 ! ! D248 D(72,68,80,81) 172.4775 estimate D2E/DX2 ! ! D249 D(65,82,83,85) 0.794 estimate D2E/DX2 ! ! D250 D(84,82,83,85) -176.4235 estimate D2E/DX2 ! ! D251 D(82,83,85,86) 177.5706 estimate D2E/DX2 ! ! D252 D(82,83,85,87) -64.4251 estimate D2E/DX2 ! ! D253 D(82,83,85,88) 59.6682 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 535 maximum allowed number of steps= 558. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:29:34 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.047476 -0.130473 1.073866 2 6 0 -5.653565 -1.534630 -0.799996 3 6 0 -6.929014 -0.917780 -1.466594 4 6 0 -7.975246 -0.474575 -0.390781 5 6 0 -7.272766 0.282221 0.708563 6 1 0 -7.384096 -1.687421 -2.134215 7 1 0 -8.737325 0.188307 -0.870542 8 1 0 -7.751528 1.172550 1.129308 9 1 0 -5.644941 -2.646779 -0.870667 10 8 0 -5.487621 -1.302154 0.591204 11 8 0 -4.393859 -0.981804 -1.104878 12 8 0 -6.691715 0.133008 -2.356974 13 1 0 -6.126635 0.787832 -1.937851 14 8 0 -8.585174 -1.648135 0.099778 15 1 0 -9.382959 -1.380991 0.535147 16 6 0 -5.120365 0.617124 1.983358 17 8 0 -5.719570 1.029019 3.107671 18 8 0 -3.871891 0.870316 1.711310 19 6 0 -5.007003 1.781132 4.085728 20 1 0 -5.779472 1.929296 4.846594 21 1 0 -4.164944 1.214416 4.501644 22 1 0 -4.669257 2.746713 3.689675 23 6 0 -2.881046 0.245878 -2.434633 24 6 0 -1.541458 -1.278106 -1.144984 25 6 0 -1.660285 -2.331008 -2.278839 26 6 0 -3.113589 -2.239168 -2.861474 27 6 0 -3.880278 -0.947866 -2.428103 28 1 0 -2.492997 0.387093 -3.473346 29 1 0 -1.459469 -3.343019 -1.848049 30 1 0 -3.054934 -2.211816 -3.980790 31 1 0 -4.697412 -0.765475 -3.167306 32 1 0 -2.238198 -1.584496 -0.320337 33 8 0 -1.735996 0.043741 -1.608265 34 8 0 -0.385449 -1.098228 -0.388275 35 8 0 -0.808608 -2.099749 -3.376213 36 1 0 0.065829 -2.373286 -3.118645 37 8 0 -3.884293 -3.349400 -2.466379 38 1 0 -3.557718 -4.094318 -2.953395 39 6 0 -3.504268 1.574049 -1.958586 40 8 0 -2.596908 2.572994 -1.855830 41 8 0 -4.666010 1.810916 -1.657389 42 6 0 1.572534 0.284590 -0.066880 43 6 0 3.591721 -0.971102 0.199165 44 6 0 3.252490 -1.681373 -1.149331 45 6 0 1.736745 -2.026266 -1.196555 46 6 0 0.858944 -0.748246 -0.996064 47 1 0 2.136183 0.997005 -0.723709 48 1 0 3.851244 -2.624239 -1.201066 49 1 0 1.501127 -2.496016 -2.184584 50 1 0 0.704675 -0.261796 -1.990052 51 1 0 3.945822 -1.703687 0.988788 52 8 0 2.495897 -0.339210 0.818055 53 8 0 4.534725 0.046402 -0.048041 54 8 0 3.505984 -0.903686 -2.297412 55 1 0 4.443827 -0.770884 -2.342346 56 8 0 1.420273 -3.074134 -0.319405 57 1 0 1.546968 -2.762376 0.569500 58 6 0 0.613973 1.125124 0.783944 59 8 0 0.238570 0.924668 2.081915 60 8 0 0.095086 2.161854 0.416747 61 6 0 0.373960 -0.325533 2.716370 62 1 0 0.148366 -1.174711 2.060906 63 1 0 1.378315 -0.436072 3.138654 64 1 0 -0.365760 -0.266768 3.521718 65 6 0 6.644208 -0.294470 1.246543 66 6 0 7.766543 1.006533 -0.424602 67 6 0 6.566562 2.000859 -0.537539 68 6 0 5.700429 1.961705 0.754291 69 6 0 5.311399 0.481931 1.065314 70 1 0 7.212317 0.210936 2.072096 71 1 0 5.956104 1.724352 -1.430427 72 1 0 6.254735 2.389482 1.623625 73 1 0 4.717321 0.427315 2.009070 74 1 0 8.199799 0.767754 -1.422891 75 8 0 7.422241 -0.279231 0.050168 76 8 0 8.702198 1.497408 0.489614 77 1 0 9.555517 1.164125 0.248196 78 8 0 6.997266 3.288091 -0.877070 79 1 0 7.460312 3.651397 -0.131214 80 8 0 4.580251 2.799078 0.695539 81 1 0 4.095205 2.588148 -0.094043 82 6 0 6.489882 -1.760820 1.657960 83 8 0 7.504975 -2.566177 2.056628 84 8 0 5.450952 -2.391891 1.741624 85 6 0 8.823927 -2.075602 2.135709 86 1 0 9.373290 -2.939094 2.521268 87 1 0 9.216641 -1.787009 1.154863 88 1 0 8.906343 -1.234438 2.833487 89 6 0 -3.000492 3.837818 -1.366233 90 1 0 -3.706766 4.323508 -2.047968 91 1 0 -3.437866 3.783249 -0.362068 92 1 0 -2.050981 4.379994 -1.339294 93 19 0 -2.985563 0.995725 1.331510 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1118207 0.0236408 0.0227882 Leave Link 202 at Thu Oct 23 01:29:34 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8957.0016987041 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 01:29:34 2014, MaxMem= 1048576000 cpu: 0.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.03D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 761 762 769 782 785 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 01:29:37 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 01:29:37 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3493.80848070445 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Oct 23 01:29:53 2014, MaxMem= 1048576000 cpu: 129.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3492.57504369532 DIIS: error= 1.57D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3492.57504369532 IErMin= 1 ErrMin= 1.57D-02 ErrMax= 1.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D+00 BMatP= 1.58D+00 IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= -0.024 Goal= None Shift= 0.000 GapD= -0.024 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=4.48D-03 MaxDP=7.65D-01 OVMax= 9.67D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.12D-03 CP: 9.97D-01 E= -3492.83635887197 Delta-E= -0.261315176645 Rises=F Damp=T DIIS: error= 7.75D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3492.83635887197 IErMin= 2 ErrMin= 7.75D-03 ErrMax= 7.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-01 BMatP= 1.58D+00 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.75D-02 Coeff-Com: -0.425D+00 0.143D+01 Coeff-En: 0.234D+00 0.766D+00 Coeff: -0.374D+00 0.137D+01 Gap= -0.409 Goal= None Shift= 0.000 RMSDP=1.81D-03 MaxDP=1.83D-01 DE=-2.61D-01 OVMax= 7.53D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.78D-03 CP: 9.94D-01 7.27D-01 E= -3492.95097240298 Delta-E= -0.114613531012 Rises=F Damp=F DIIS: error= 1.91D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3492.95097240298 IErMin= 2 ErrMin= 7.75D-03 ErrMax= 1.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-01 BMatP= 3.34D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.446D+00 0.554D+00 Coeff: 0.000D+00 0.446D+00 0.554D+00 Gap= 0.381 Goal= None Shift= 0.000 RMSDP=3.18D-03 MaxDP=6.27D-01 DE=-1.15D-01 OVMax= 9.93D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.87D-03 CP: 9.92D-01 2.17D+00 -1.26D-01 E= -3491.01123812011 Delta-E= 1.939734282871 Rises=F Damp=F DIIS: error= 3.76D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -3492.95097240298 IErMin= 2 ErrMin= 7.75D-03 ErrMax= 3.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D+00 BMatP= 3.34D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.698D+00 0.302D+00 Coeff: 0.000D+00 0.000D+00 0.698D+00 0.302D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.40D-03 MaxDP=6.24D-01 DE= 1.94D+00 OVMax= 6.57D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 9.90D-04 CP: 9.97D-01 8.33D-01 2.26D-01 2.10D-01 E= -3493.69205984080 Delta-E= -2.680821720687 Rises=F Damp=F DIIS: error= 4.13D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3493.69205984080 IErMin= 5 ErrMin= 4.13D-03 ErrMax= 4.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-01 BMatP= 3.34D-01 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.13D-02 Coeff-Com: -0.247D+00 0.508D+00 0.274D+00 0.158D-01 0.449D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.237D+00 0.487D+00 0.263D+00 0.152D-01 0.472D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.43D-04 MaxDP=4.08D-02 DE=-2.68D+00 OVMax= 6.04D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 4.46D-04 CP: 9.96D-01 8.32D-01 3.64D-01 1.58D-01 8.39D-01 E= -3493.74478992948 Delta-E= -0.052730088679 Rises=F Damp=F DIIS: error= 3.97D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3493.74478992948 IErMin= 6 ErrMin= 3.97D-03 ErrMax= 3.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-02 BMatP= 1.19D-01 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.97D-02 Coeff-Com: -0.208D+00 0.339D+00 0.903D-01-0.188D-01 0.333D+00 0.465D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.279D+00 0.721D+00 Coeff: -0.200D+00 0.325D+00 0.867D-01-0.181D-01 0.331D+00 0.475D+00 Gap= 0.029 Goal= None Shift= 0.000 RMSDP=2.79D-04 MaxDP=2.95D-02 DE=-5.27D-02 OVMax= 6.65D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 2.04D-04 CP: 9.96D-01 8.98D-01 3.24D-01 1.54D-01 9.37D-01 CP: 7.17D-01 E= -3493.78401626503 Delta-E= -0.039226335550 Rises=F Damp=F DIIS: error= 1.35D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3493.78401626503 IErMin= 7 ErrMin= 1.35D-03 ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-03 BMatP= 4.86D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.35D-02 Coeff-Com: -0.943D-01 0.142D+00-0.456D-02-0.504D-02 0.951D-01 0.241D+00 Coeff-Com: 0.625D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.930D-01 0.140D+00-0.449D-02-0.497D-02 0.938D-01 0.238D+00 Coeff: 0.630D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=1.07D-02 DE=-3.92D-02 OVMax= 4.52D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 8.71D-05 CP: 9.96D-01 9.16D-01 2.98D-01 1.67D-01 9.79D-01 CP: 7.60D-01 9.35D-01 E= -3493.78873547350 Delta-E= -0.004719208473 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3493.78873547350 IErMin= 8 ErrMin= 1.05D-03 ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-03 BMatP= 4.58D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 Coeff-Com: -0.340D-01 0.517D-01-0.250D-01 0.125D-02-0.365D-02 0.682D-01 Coeff-Com: 0.373D+00 0.569D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.337D-01 0.511D-01-0.247D-01 0.124D-02-0.361D-02 0.675D-01 Coeff: 0.369D+00 0.573D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=5.35D-05 MaxDP=6.23D-03 DE=-4.72D-03 OVMax= 1.92D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 3.57D-05 CP: 9.96D-01 9.24D-01 2.92D-01 1.68D-01 9.88D-01 CP: 7.87D-01 1.10D+00 1.08D+00 E= -3493.78974117530 Delta-E= -0.001005701803 Rises=F Damp=F DIIS: error= 2.82D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3493.78974117530 IErMin= 9 ErrMin= 2.82D-04 ErrMax= 2.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 1.18D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03 Coeff-Com: -0.669D-02 0.107D-01-0.107D-01 0.126D-02-0.921D-02-0.762D-03 Coeff-Com: 0.224D-02 0.180D+00 0.833D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.667D-02 0.107D-01-0.107D-01 0.126D-02-0.919D-02-0.760D-03 Coeff: 0.224D-02 0.180D+00 0.833D+00 Gap= 0.029 Goal= None Shift= 0.000 RMSDP=4.80D-05 MaxDP=5.20D-03 DE=-1.01D-03 OVMax= 2.15D-02 Cycle 10 Pass 1 IDiag 1: RMSU= 2.74D-05 CP: 9.96D-01 9.31D-01 2.85D-01 1.73D-01 9.98D-01 CP: 8.10D-01 1.17D+00 1.34D+00 1.47D+00 E= -3493.78998886420 Delta-E= -0.000247688895 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3493.78998886420 IErMin=10 ErrMin= 1.61D-04 ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-05 BMatP= 1.61D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: 0.383D-03-0.568D-03-0.747D-03 0.369D-03-0.163D-03-0.974D-02 Coeff-Com: -0.922D-01-0.301D-01 0.604D+00 0.529D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.383D-03-0.567D-03-0.746D-03 0.368D-03-0.162D-03-0.973D-02 Coeff: -0.921D-01-0.301D-01 0.603D+00 0.530D+00 Gap= 0.029 Goal= None Shift= 0.000 RMSDP=3.24D-05 MaxDP=4.83D-03 DE=-2.48D-04 OVMax= 1.56D-02 Cycle 11 Pass 1 IDiag 1: RMSU= 1.70D-05 CP: 9.96D-01 9.35D-01 2.83D-01 1.76D-01 9.98D-01 CP: 8.17D-01 1.21D+00 1.47D+00 2.01D+00 1.41D+00 E= -3493.79007353640 Delta-E= -0.000084672201 Rises=F Damp=F DIIS: error= 3.91D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3493.79007353640 IErMin=11 ErrMin= 3.91D-05 ErrMax= 3.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-06 BMatP= 5.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-03 0.980D-03 0.940D-03-0.551D-04 0.348D-02-0.121D-02 Coeff-Com: -0.479D-01-0.311D-01 0.273D+00 0.296D+00 0.506D+00 Coeff: -0.734D-03 0.980D-03 0.940D-03-0.551D-04 0.348D-02-0.121D-02 Coeff: -0.479D-01-0.311D-01 0.273D+00 0.296D+00 0.506D+00 Gap= 0.029 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=2.94D-03 DE=-8.47D-05 OVMax= 9.68D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 6.46D-06 CP: 9.96D-01 9.35D-01 2.83D-01 1.77D-01 9.95D-01 CP: 8.22D-01 1.23D+00 1.51D+00 2.28D+00 1.83D+00 CP: 1.51D+00 E= -3493.79010325145 Delta-E= -0.000029715047 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3493.79010325145 IErMin=12 ErrMin= 2.37D-05 ErrMax= 2.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-06 BMatP= 7.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.687D-03 0.980D-03 0.517D-03-0.732D-04 0.246D-02 0.180D-02 Coeff-Com: -0.126D-01-0.575D-02 0.824D-01 0.735D-01 0.191D+00 0.667D+00 Coeff: -0.687D-03 0.980D-03 0.517D-03-0.732D-04 0.246D-02 0.180D-02 Coeff: -0.126D-01-0.575D-02 0.824D-01 0.735D-01 0.191D+00 0.667D+00 Gap= 0.029 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=3.95D-03 DE=-2.97D-05 OVMax= 1.29D-02 Cycle 13 Pass 1 IDiag 1: RMSU= 3.17D-06 CP: 9.96D-01 9.35D-01 2.83D-01 1.78D-01 9.91D-01 CP: 8.27D-01 1.25D+00 1.56D+00 2.63D+00 2.36D+00 CP: 2.27D+00 1.83D+00 E= -3493.79013535290 Delta-E= -0.000032101450 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3493.79013535290 IErMin=12 ErrMin= 2.37D-05 ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-06 BMatP= 2.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.787D-03 0.113D-02 0.251D-03-0.731D-04 0.225D-02 0.373D-02 Coeff-Com: 0.381D-02 0.891D-02-0.749D-02-0.382D-01-0.139D+00 0.555D+00 Coeff-Com: 0.611D+00 Coeff: -0.787D-03 0.113D-02 0.251D-03-0.731D-04 0.225D-02 0.373D-02 Coeff: 0.381D-02 0.891D-02-0.749D-02-0.382D-01-0.139D+00 0.555D+00 Coeff: 0.611D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.96D-05 MaxDP=4.55D-03 DE=-3.21D-05 OVMax= 1.50D-02 Cycle 14 Pass 1 IDiag 1: RMSU= 3.16D-06 CP: 9.96D-01 9.36D-01 2.82D-01 1.80D-01 9.85D-01 CP: 8.34D-01 1.28D+00 1.62D+00 3.00D+00 2.98D+00 CP: 3.00D+00 2.93D+00 1.71D+00 E= -3493.79017262536 Delta-E= -0.000037272461 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3493.79017262536 IErMin=12 ErrMin= 2.37D-05 ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-06 BMatP= 2.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.136D-02-0.272D-04-0.349D-04 0.260D-02 0.596D-02 Coeff-Com: 0.122D-01 0.179D-01-0.564D-01-0.959D-01-0.443D+00 0.234D+00 Coeff-Com: 0.140D+00 0.118D+01 Coeff: -0.101D-02 0.136D-02-0.272D-04-0.349D-04 0.260D-02 0.596D-02 Coeff: 0.122D-01 0.179D-01-0.564D-01-0.959D-01-0.443D+00 0.234D+00 Coeff: 0.140D+00 0.118D+01 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=5.84D-05 MaxDP=8.85D-03 DE=-3.73D-05 OVMax= 2.94D-02 Cycle 15 Pass 1 IDiag 1: RMSU= 5.05D-05 CP: 9.96D-01 9.39D-01 2.82D-01 1.83D-01 9.73D-01 CP: 8.48D-01 1.32D+00 1.73D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 E= -3493.79023897761 Delta-E= -0.000066352255 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3493.79023897761 IErMin=12 ErrMin= 2.37D-05 ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-06 BMatP= 2.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-02 0.213D-02 0.117D-03-0.813D-04 0.358D-02 0.749D-02 Coeff-Com: 0.525D-03 0.626D-02 0.140D-01-0.199D-01-0.317D+00 0.222D+00 Coeff-Com: -0.107D+01 0.319D+00 0.183D+01 Coeff: -0.150D-02 0.213D-02 0.117D-03-0.813D-04 0.358D-02 0.749D-02 Coeff: 0.525D-03 0.626D-02 0.140D-01-0.199D-01-0.317D+00 0.222D+00 Coeff: -0.107D+01 0.319D+00 0.183D+01 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=1.49D-02 DE=-6.64D-05 OVMax= 5.06D-02 Cycle 16 Pass 1 IDiag 1: RMSU= 1.55D-05 CP: 9.96D-01 9.45D-01 2.81D-01 1.91D-01 9.47D-01 CP: 8.69D-01 1.36D+00 1.88D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.85D+00 E= -3493.79031213893 Delta-E= -0.000073161322 Rises=F Damp=F DIIS: error= 3.14D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3493.79031213893 IErMin=12 ErrMin= 2.37D-05 ErrMax= 3.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 2.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02 0.151D-02 0.492D-03-0.110D-03 0.295D-02 0.455D-02 Coeff-Com: -0.671D-02-0.597D-02 0.734D-01 0.239D-01 0.608D-01 0.633D+00 Coeff-Com: -0.168D+00-0.931D+00 0.527D+00 0.786D+00 Coeff: -0.103D-02 0.151D-02 0.492D-03-0.110D-03 0.295D-02 0.455D-02 Coeff: -0.671D-02-0.597D-02 0.734D-01 0.239D-01 0.608D-01 0.633D+00 Coeff: -0.168D+00-0.931D+00 0.527D+00 0.786D+00 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.30D-05 MaxDP=4.74D-03 DE=-7.32D-05 OVMax= 1.65D-02 Cycle 17 Pass 1 IDiag 1: RMSU= 3.74D-06 CP: 9.96D-01 9.41D-01 2.82D-01 1.88D-01 9.54D-01 CP: 8.63D-01 1.33D+00 1.81D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.26D+00 CP: 7.25D-01 E= -3493.79029701489 Delta-E= 0.000015124044 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -3493.79031213893 IErMin=12 ErrMin= 2.37D-05 ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 2.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.827D-04 0.126D-03-0.672D-04-0.183D-04 0.722D-03 0.195D-02 Coeff-Com: -0.224D-02 0.422D-04 0.264D-01-0.120D-01-0.935D-01 0.262D+00 Coeff-Com: -0.398D+00-0.471D+00 0.547D+00 0.697D+00 0.442D+00 Coeff: -0.827D-04 0.126D-03-0.672D-04-0.183D-04 0.722D-03 0.195D-02 Coeff: -0.224D-02 0.422D-04 0.264D-01-0.120D-01-0.935D-01 0.262D+00 Coeff: -0.398D+00-0.471D+00 0.547D+00 0.697D+00 0.442D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=7.44D-05 MaxDP=1.08D-02 DE= 1.51D-05 OVMax= 3.72D-02 Cycle 18 Pass 1 IDiag 1: RMSU= 3.04D-05 CP: 9.96D-01 9.47D-01 2.80D-01 1.94D-01 9.34D-01 CP: 8.77D-01 1.37D+00 1.94D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.55D+00 2.84D-01 E= -3493.79031835885 Delta-E= -0.000021343958 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3493.79031835885 IErMin=12 ErrMin= 2.37D-05 ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 1.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-03-0.202D-03 0.273D-05-0.682D-05 0.276D-04 0.170D-03 Coeff-Com: 0.371D-03 0.272D-03 0.101D-01-0.158D-01-0.136D-01 0.171D+00 Coeff-Com: 0.373D-01-0.272D+00-0.239D+00 0.324D+00 0.494D+00 0.503D+00 Coeff: 0.138D-03-0.202D-03 0.273D-05-0.682D-05 0.276D-04 0.170D-03 Coeff: 0.371D-03 0.272D-03 0.101D-01-0.158D-01-0.136D-01 0.171D+00 Coeff: 0.373D-01-0.272D+00-0.239D+00 0.324D+00 0.494D+00 0.503D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=8.81D-06 MaxDP=1.31D-03 DE=-2.13D-05 OVMax= 4.38D-03 Cycle 19 Pass 1 IDiag 1: RMSU= 6.36D-07 CP: 9.96D-01 9.46D-01 2.81D-01 1.93D-01 9.36D-01 CP: 8.76D-01 1.36D+00 1.92D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.48D+00 7.18D-01 7.53D-01 E= -3493.79032059485 Delta-E= -0.000002235998 Rises=F Damp=F DIIS: error= 3.22D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3493.79032059485 IErMin=19 ErrMin= 3.22D-06 ErrMax= 3.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 1.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.511D-04-0.729D-04-0.151D-04-0.411D-05-0.756D-04-0.338D-04 Coeff-Com: 0.111D-02 0.134D-02-0.123D-02-0.941D-02-0.201D-01 0.155D-01 Coeff-Com: -0.160D-01 0.499D-01-0.116D+00 0.268D-01 0.177D+00 0.174D+00 Coeff-Com: 0.717D+00 Coeff: 0.511D-04-0.729D-04-0.151D-04-0.411D-05-0.756D-04-0.338D-04 Coeff: 0.111D-02 0.134D-02-0.123D-02-0.941D-02-0.201D-01 0.155D-01 Coeff: -0.160D-01 0.499D-01-0.116D+00 0.268D-01 0.177D+00 0.174D+00 Coeff: 0.717D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=2.86D-04 DE=-2.24D-06 OVMax= 9.76D-04 Cycle 20 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 9.96D-01 9.46D-01 2.81D-01 1.93D-01 9.35D-01 CP: 8.76D-01 1.36D+00 1.92D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.50D+00 7.35D-01 8.11D-01 9.76D-01 E= -3493.79032058651 Delta-E= 0.000000008335 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3493.79032059485 IErMin=20 ErrMin= 2.55D-06 ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-04-0.291D-04-0.781D-05-0.116D-05-0.413D-04-0.280D-04 Coeff-Com: 0.605D-03 0.775D-03-0.133D-02-0.381D-02-0.105D-01-0.956D-02 Coeff-Com: -0.112D-01 0.697D-01-0.424D-01-0.260D-01 0.453D-01-0.367D-02 Coeff-Com: 0.350D+00 0.642D+00 Coeff: 0.192D-04-0.291D-04-0.781D-05-0.116D-05-0.413D-04-0.280D-04 Coeff: 0.605D-03 0.775D-03-0.133D-02-0.381D-02-0.105D-01-0.956D-02 Coeff: -0.112D-01 0.697D-01-0.424D-01-0.260D-01 0.453D-01-0.367D-02 Coeff: 0.350D+00 0.642D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=2.56D-04 DE= 8.33D-09 OVMax= 8.76D-04 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -3493.79032061482 Delta-E= -0.000000028311 Rises=F Damp=F DIIS: error= 4.91D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3493.79032061482 IErMin=20 ErrMin= 4.91D-07 ErrMax= 4.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-05-0.600D-05-0.428D-05-0.152D-04-0.660D-05 0.185D-03 Coeff-Com: 0.285D-03-0.252D-03-0.793D-03-0.425D-02-0.946D-02-0.107D-01 Coeff-Com: 0.333D-01-0.235D-02-0.181D-01 0.496D-02-0.351D-01 0.101D+00 Coeff-Com: 0.365D+00 0.577D+00 Coeff: 0.371D-05-0.600D-05-0.428D-05-0.152D-04-0.660D-05 0.185D-03 Coeff: 0.285D-03-0.252D-03-0.793D-03-0.425D-02-0.946D-02-0.107D-01 Coeff: 0.333D-01-0.235D-02-0.181D-01 0.496D-02-0.351D-01 0.101D+00 Coeff: 0.365D+00 0.577D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=5.78D-05 DE=-2.83D-08 OVMax= 1.98D-04 Cycle 22 Pass 1 IDiag 1: RMSU= 4.10D-07 CP: 1.00D+00 E= -3493.79032061478 Delta-E= 0.000000000042 Rises=F Damp=F DIIS: error= 3.88D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3493.79032061482 IErMin=20 ErrMin= 3.88D-07 ErrMax= 3.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-07-0.747D-06-0.448D-05-0.221D-05 0.422D-04 0.604D-04 Coeff-Com: -0.129D-05-0.661D-04-0.108D-02-0.397D-02-0.135D-02 0.119D-01 Coeff-Com: -0.394D-03-0.806D-02-0.260D-02-0.231D-01 0.331D-02 0.110D+00 Coeff-Com: 0.345D+00 0.570D+00 Coeff: -0.181D-07-0.747D-06-0.448D-05-0.221D-05 0.422D-04 0.604D-04 Coeff: -0.129D-05-0.661D-04-0.108D-02-0.397D-02-0.135D-02 0.119D-01 Coeff: -0.394D-03-0.806D-02-0.260D-02-0.231D-01 0.331D-02 0.110D+00 Coeff: 0.345D+00 0.570D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.35D-07 MaxDP=6.36D-05 DE= 4.18D-11 OVMax= 2.17D-04 Cycle 23 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 -3.05D-02 E= -3493.79032061621 Delta-E= -0.000000001432 Rises=F Damp=F DIIS: error= 9.76D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3493.79032061621 IErMin=20 ErrMin= 9.76D-08 ErrMax= 9.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-11 BMatP= 3.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-06-0.152D-05-0.106D-06 0.190D-05 0.438D-05 0.283D-04 Coeff-Com: 0.244D-04-0.435D-03-0.120D-02-0.150D-04 0.350D-02 0.651D-03 Coeff-Com: -0.179D-02-0.187D-02-0.793D-02-0.125D-01 0.140D-01 0.130D+00 Coeff-Com: 0.368D+00 0.509D+00 Coeff: -0.480D-06-0.152D-05-0.106D-06 0.190D-05 0.438D-05 0.283D-04 Coeff: 0.244D-04-0.435D-03-0.120D-02-0.150D-04 0.350D-02 0.651D-03 Coeff: -0.179D-02-0.187D-02-0.793D-02-0.125D-01 0.140D-01 0.130D+00 Coeff: 0.368D+00 0.509D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.39D-08 MaxDP=5.76D-06 DE=-1.43D-09 OVMax= 2.11D-05 Cycle 24 Pass 1 IDiag 1: RMSU= 6.48D-09 CP: 1.00D+00 -1.36D-01 9.99D-01 E= -3493.79032061582 Delta-E= 0.000000000395 Rises=F Damp=F DIIS: error= 4.77D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3493.79032061621 IErMin=20 ErrMin= 4.77D-08 ErrMax= 4.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-12 BMatP= 2.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-06-0.951D-06-0.949D-05-0.107D-04 0.490D-04 0.676D-04 Coeff-Com: -0.224D-04-0.301D-03-0.121D-03 0.401D-03 0.429D-03 0.653D-04 Coeff-Com: -0.666D-03-0.947D-03-0.665D-02-0.386D-02 0.345D-01 0.143D+00 Coeff-Com: 0.270D+00 0.564D+00 Coeff: -0.212D-06-0.951D-06-0.949D-05-0.107D-04 0.490D-04 0.676D-04 Coeff: -0.224D-04-0.301D-03-0.121D-03 0.401D-03 0.429D-03 0.653D-04 Coeff: -0.666D-03-0.947D-03-0.665D-02-0.386D-02 0.345D-01 0.143D+00 Coeff: 0.270D+00 0.564D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=7.69D-06 DE= 3.95D-10 OVMax= 2.60D-05 Cycle 25 Pass 1 IDiag 1: RMSU= 2.15D-09 CP: 1.00D+00 -1.07D-02 9.04D-01 9.19D-01 E= -3493.79032061598 Delta-E= -0.000000000160 Rises=F Damp=F DIIS: error= 1.24D-08 at cycle 25 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -3493.79032061621 IErMin=20 ErrMin= 1.24D-08 ErrMax= 1.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-13 BMatP= 6.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-06-0.313D-05-0.474D-05 0.753D-05 0.212D-04 0.226D-04 Coeff-Com: -0.615D-05 0.671D-04-0.188D-03 0.148D-04 0.310D-03-0.197D-03 Coeff-Com: 0.847D-03-0.249D-02-0.525D-02-0.173D-02 0.206D-01 0.491D-01 Coeff-Com: 0.295D+00 0.644D+00 Coeff: -0.411D-06-0.313D-05-0.474D-05 0.753D-05 0.212D-04 0.226D-04 Coeff: -0.615D-05 0.671D-04-0.188D-03 0.148D-04 0.310D-03-0.197D-03 Coeff: 0.847D-03-0.249D-02-0.525D-02-0.173D-02 0.206D-01 0.491D-01 Coeff: 0.295D+00 0.644D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.51D-09 MaxDP=3.96D-07 DE=-1.60D-10 OVMax= 1.18D-06 SCF Done: E(RB3LYP) = -3493.79032062 A.U. after 25 cycles NFock= 25 Conv=0.25D-08 -V/T= 2.0055 KE= 3.474770538309D+03 PE=-2.607547643318D+04 EE= 1.014991387555D+04 Leave Link 502 at Thu Oct 23 01:41:27 2014, MaxMem= 1048576000 cpu: 5528.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -130.28737 -19.52453 -19.31037 -19.31007 -19.29006 Alpha occ. eigenvalues -- -19.28494 -19.27753 -19.26989 -19.26968 -19.26928 Alpha occ. eigenvalues -- -19.26899 -19.26037 -19.25897 -19.25835 -19.25231 Alpha occ. eigenvalues -- -19.25092 -19.25058 -19.24899 -19.24525 -19.24384 Alpha occ. eigenvalues -- -19.22758 -19.22238 -19.21888 -19.20981 -19.20144 Alpha occ. eigenvalues -- -13.73094 -11.08925 -11.05599 -11.05585 -10.44566 Alpha occ. eigenvalues -- -10.43866 -10.41088 -10.40706 -10.37978 -10.37903 Alpha occ. eigenvalues -- -10.37784 -10.37716 -10.37596 -10.37350 -10.36387 Alpha occ. eigenvalues -- -10.35782 -10.35480 -10.35449 -10.35394 -10.35244 Alpha occ. eigenvalues -- -10.35227 -10.34898 -10.34516 -10.34203 -10.34167 Alpha occ. eigenvalues -- -10.33855 -10.32982 -10.32704 -10.31650 -10.31229 Alpha occ. eigenvalues -- -10.30845 -10.24432 -2.29518 -1.41876 -1.29614 Alpha occ. eigenvalues -- -1.29172 -1.22976 -1.22482 -1.21060 -1.20950 Alpha occ. eigenvalues -- -1.19193 -1.19013 -1.18547 -1.17091 -1.14829 Alpha occ. eigenvalues -- -1.14419 -1.13689 -1.13364 -1.13159 -1.12720 Alpha occ. eigenvalues -- -1.12618 -1.12534 -1.12261 -1.11464 -1.11123 Alpha occ. eigenvalues -- -1.10043 -1.09909 -1.09561 -1.09433 -1.08508 Alpha occ. eigenvalues -- -0.91481 -0.90072 -0.88678 -0.87376 -0.86539 Alpha occ. eigenvalues -- -0.85920 -0.84825 -0.84230 -0.83562 -0.83321 Alpha occ. eigenvalues -- -0.82023 -0.79973 -0.78768 -0.77815 -0.77354 Alpha occ. eigenvalues -- -0.75322 -0.74372 -0.73381 -0.73023 -0.72232 Alpha occ. eigenvalues -- -0.70124 -0.69715 -0.69382 -0.68920 -0.68595 Alpha occ. eigenvalues -- -0.67582 -0.67184 -0.66866 -0.66320 -0.65988 Alpha occ. eigenvalues -- -0.64781 -0.64607 -0.64356 -0.63926 -0.63490 Alpha occ. eigenvalues -- -0.62945 -0.62399 -0.61424 -0.61287 -0.61000 Alpha occ. eigenvalues -- -0.60906 -0.60175 -0.59941 -0.59621 -0.59464 Alpha occ. eigenvalues -- -0.59120 -0.58708 -0.58336 -0.58134 -0.57813 Alpha occ. eigenvalues -- -0.57630 -0.57324 -0.57126 -0.56987 -0.56630 Alpha occ. eigenvalues -- -0.56243 -0.55463 -0.55393 -0.55047 -0.54541 Alpha occ. eigenvalues -- -0.54039 -0.53778 -0.53421 -0.52987 -0.52870 Alpha occ. eigenvalues -- -0.52720 -0.52531 -0.51863 -0.51714 -0.51285 Alpha occ. eigenvalues -- -0.51048 -0.50508 -0.50135 -0.50070 -0.49693 Alpha occ. eigenvalues -- -0.49658 -0.48876 -0.48513 -0.48075 -0.47941 Alpha occ. eigenvalues -- -0.47390 -0.47000 -0.46945 -0.46738 -0.46087 Alpha occ. eigenvalues -- -0.46041 -0.45784 -0.45557 -0.45373 -0.44997 Alpha occ. eigenvalues -- -0.44520 -0.44150 -0.43796 -0.43435 -0.42852 Alpha occ. eigenvalues -- -0.42197 -0.42060 -0.41822 -0.41709 -0.41544 Alpha occ. eigenvalues -- -0.41233 -0.40921 -0.40705 -0.40567 -0.40158 Alpha occ. eigenvalues -- -0.39875 -0.39255 -0.38894 -0.38692 -0.38552 Alpha occ. eigenvalues -- -0.37581 -0.37364 -0.37188 -0.37063 -0.37052 Alpha occ. eigenvalues -- -0.36399 -0.35782 -0.34843 -0.34363 -0.34337 Alpha occ. eigenvalues -- -0.33636 -0.32249 -0.31693 -0.22805 Alpha virt. eigenvalues -- -0.19467 -0.13412 -0.12773 -0.11216 -0.11025 Alpha virt. eigenvalues -- -0.09696 -0.09303 -0.07450 -0.06856 -0.06298 Alpha virt. eigenvalues -- -0.05574 -0.04993 -0.04828 -0.03726 -0.02749 Alpha virt. eigenvalues -- -0.02432 -0.02146 -0.01680 -0.01309 -0.00899 Alpha virt. eigenvalues -- -0.00365 0.00272 0.00821 0.00939 0.01289 Alpha virt. eigenvalues -- 0.01564 0.01833 0.01858 0.02687 0.02846 Alpha virt. eigenvalues -- 0.02976 0.03427 0.03748 0.03842 0.04200 Alpha virt. eigenvalues -- 0.04315 0.04648 0.04721 0.04883 0.05113 Alpha virt. eigenvalues -- 0.05294 0.05658 0.05939 0.06152 0.06447 Alpha virt. eigenvalues -- 0.06790 0.06959 0.07202 0.07264 0.07517 Alpha virt. eigenvalues -- 0.07613 0.07795 0.08048 0.08440 0.08720 Alpha virt. eigenvalues -- 0.08812 0.08884 0.09093 0.09429 0.09942 Alpha virt. eigenvalues -- 0.10397 0.10724 0.10786 0.11017 0.11102 Alpha virt. eigenvalues -- 0.11320 0.11464 0.11636 0.12018 0.12108 Alpha virt. eigenvalues -- 0.12323 0.12365 0.12769 0.13637 0.13741 Alpha virt. eigenvalues -- 0.14004 0.14407 0.14764 0.14902 0.15484 Alpha virt. eigenvalues -- 0.15974 0.16482 0.16852 0.17406 0.18226 Alpha virt. eigenvalues -- 0.18300 0.18588 0.19408 0.19459 0.19882 Alpha virt. eigenvalues -- 0.20714 0.20914 0.21461 0.21714 0.22086 Alpha virt. eigenvalues -- 0.22247 0.22909 0.23706 0.24003 0.24431 Alpha virt. eigenvalues -- 0.24744 0.25363 0.25767 0.25915 0.27404 Alpha virt. eigenvalues -- 0.27707 0.29008 0.29694 0.30678 0.31801 Alpha virt. eigenvalues -- 0.33076 0.33480 0.35478 0.38406 0.39198 Alpha virt. eigenvalues -- 0.40778 0.40882 0.41296 0.41639 0.41842 Alpha virt. eigenvalues -- 0.42404 0.42478 0.43049 0.43302 0.43749 Alpha virt. eigenvalues -- 0.44252 0.44676 0.44993 0.45248 0.45659 Alpha virt. eigenvalues -- 0.45756 0.46232 0.46340 0.46610 0.46920 Alpha virt. eigenvalues -- 0.47552 0.47732 0.47887 0.48110 0.48566 Alpha virt. eigenvalues -- 0.48959 0.49355 0.49757 0.50267 0.50661 Alpha virt. eigenvalues -- 0.50747 0.50998 0.51161 0.51379 0.51619 Alpha virt. eigenvalues -- 0.52113 0.52351 0.52802 0.53144 0.53396 Alpha virt. eigenvalues -- 0.54078 0.54244 0.54946 0.55063 0.55272 Alpha virt. eigenvalues -- 0.55791 0.55954 0.56325 0.57198 0.57423 Alpha virt. eigenvalues -- 0.57992 0.58704 0.58802 0.59021 0.59623 Alpha virt. eigenvalues -- 0.60298 0.60321 0.60427 0.60769 0.61225 Alpha virt. eigenvalues -- 0.61814 0.62479 0.62835 0.63743 0.63808 Alpha virt. eigenvalues -- 0.65088 0.65329 0.66527 0.66783 0.66870 Alpha virt. eigenvalues -- 0.67853 0.68196 0.69127 0.69614 0.69853 Alpha virt. eigenvalues -- 0.70499 0.70748 0.71233 0.71634 0.72177 Alpha virt. eigenvalues -- 0.72415 0.73000 0.73118 0.73921 0.73943 Alpha virt. eigenvalues -- 0.74392 0.74572 0.74689 0.74928 0.75455 Alpha virt. eigenvalues -- 0.75529 0.75806 0.76003 0.76253 0.76597 Alpha virt. eigenvalues -- 0.76856 0.77120 0.77371 0.77503 0.77734 Alpha virt. eigenvalues -- 0.77911 0.78033 0.78290 0.78576 0.78868 Alpha virt. eigenvalues -- 0.79121 0.79629 0.79889 0.80252 0.80442 Alpha virt. eigenvalues -- 0.80769 0.80856 0.81508 0.81702 0.81810 Alpha virt. eigenvalues -- 0.82103 0.82365 0.82783 0.83753 0.84061 Alpha virt. eigenvalues -- 0.84676 0.84930 0.85274 0.85909 0.86604 Alpha virt. eigenvalues -- 0.86759 0.87026 0.87765 0.87936 0.88319 Alpha virt. eigenvalues -- 0.88788 0.89303 0.89521 0.89869 0.90348 Alpha virt. eigenvalues -- 0.90654 0.90931 0.91792 0.92007 0.92275 Alpha virt. eigenvalues -- 0.92789 0.93072 0.93588 0.94039 0.94712 Alpha virt. eigenvalues -- 0.95010 0.95456 0.95737 0.96024 0.96221 Alpha virt. eigenvalues -- 0.96549 0.96723 0.97284 0.97786 0.98410 Alpha virt. eigenvalues -- 0.98695 0.99479 0.99656 1.00033 1.00508 Alpha virt. eigenvalues -- 1.00771 1.01425 1.01968 1.02561 1.02957 Alpha virt. eigenvalues -- 1.03393 1.04008 1.04154 1.04785 1.05862 Alpha virt. eigenvalues -- 1.06304 1.06518 1.07489 1.07760 1.07965 Alpha virt. eigenvalues -- 1.08979 1.09197 1.09695 1.10043 1.10267 Alpha virt. eigenvalues -- 1.10672 1.10946 1.11323 1.11698 1.12768 Alpha virt. eigenvalues -- 1.13290 1.13514 1.14556 1.14983 1.15615 Alpha virt. eigenvalues -- 1.16203 1.17187 1.17494 1.19051 1.19273 Alpha virt. eigenvalues -- 1.19746 1.20549 1.21107 1.21869 1.22246 Alpha virt. eigenvalues -- 1.22821 1.23753 1.24101 1.24506 1.24824 Alpha virt. eigenvalues -- 1.25052 1.26097 1.26590 1.26690 1.27893 Alpha virt. eigenvalues -- 1.28489 1.28738 1.29636 1.30383 1.30759 Alpha virt. eigenvalues -- 1.31448 1.31918 1.32764 1.33480 1.33877 Alpha virt. eigenvalues -- 1.34243 1.34956 1.35152 1.35917 1.36209 Alpha virt. eigenvalues -- 1.37125 1.37722 1.38174 1.39010 1.39734 Alpha virt. eigenvalues -- 1.40065 1.40852 1.41019 1.41169 1.41554 Alpha virt. eigenvalues -- 1.42263 1.42551 1.43720 1.44407 1.44939 Alpha virt. eigenvalues -- 1.45088 1.45917 1.46909 1.47533 1.47660 Alpha virt. eigenvalues -- 1.48296 1.48805 1.50300 1.50615 1.50669 Alpha virt. eigenvalues -- 1.51071 1.51960 1.52880 1.53119 1.54808 Alpha virt. eigenvalues -- 1.55101 1.55267 1.55815 1.56432 1.56574 Alpha virt. eigenvalues -- 1.57264 1.57862 1.58179 1.58690 1.58875 Alpha virt. eigenvalues -- 1.59182 1.59583 1.60606 1.61026 1.61203 Alpha virt. eigenvalues -- 1.61585 1.61835 1.62745 1.63378 1.63905 Alpha virt. eigenvalues -- 1.64176 1.64517 1.65057 1.65121 1.65434 Alpha virt. eigenvalues -- 1.65780 1.66139 1.66392 1.67337 1.67635 Alpha virt. eigenvalues -- 1.68269 1.68499 1.69277 1.69736 1.70315 Alpha virt. eigenvalues -- 1.70762 1.70970 1.71334 1.72284 1.72611 Alpha virt. eigenvalues -- 1.72970 1.73170 1.73322 1.73640 1.73783 Alpha virt. eigenvalues -- 1.74350 1.74727 1.75513 1.75987 1.76329 Alpha virt. eigenvalues -- 1.76416 1.76788 1.77343 1.77832 1.78049 Alpha virt. eigenvalues -- 1.78492 1.79292 1.79682 1.80105 1.80604 Alpha virt. eigenvalues -- 1.81425 1.81916 1.82872 1.83108 1.83334 Alpha virt. eigenvalues -- 1.83769 1.84869 1.84982 1.85856 1.86326 Alpha virt. eigenvalues -- 1.86472 1.87816 1.88270 1.88644 1.89588 Alpha virt. eigenvalues -- 1.90137 1.90302 1.91328 1.91734 1.91843 Alpha virt. eigenvalues -- 1.92046 1.92622 1.93352 1.93920 1.94173 Alpha virt. eigenvalues -- 1.94495 1.94689 1.95905 1.96110 1.96552 Alpha virt. eigenvalues -- 1.97038 1.97308 1.97875 1.98464 1.98821 Alpha virt. eigenvalues -- 1.99609 2.00164 2.00332 2.00918 2.01706 Alpha virt. eigenvalues -- 2.01790 2.02333 2.02607 2.03029 2.03280 Alpha virt. eigenvalues -- 2.03487 2.03835 2.04292 2.05064 2.05180 Alpha virt. eigenvalues -- 2.05557 2.06174 2.06381 2.06864 2.07354 Alpha virt. eigenvalues -- 2.07956 2.08910 2.10015 2.10176 2.10414 Alpha virt. eigenvalues -- 2.10741 2.11622 2.12322 2.12891 2.13096 Alpha virt. eigenvalues -- 2.13259 2.14333 2.14809 2.15898 2.16716 Alpha virt. eigenvalues -- 2.16774 2.17286 2.17690 2.18469 2.18764 Alpha virt. eigenvalues -- 2.19077 2.19250 2.19728 2.20313 2.20484 Alpha virt. eigenvalues -- 2.21083 2.21428 2.21803 2.22565 2.24520 Alpha virt. eigenvalues -- 2.25548 2.26206 2.26747 2.27694 2.28309 Alpha virt. eigenvalues -- 2.28610 2.29736 2.30672 2.31792 2.32157 Alpha virt. eigenvalues -- 2.33191 2.34364 2.35155 2.35926 2.36643 Alpha virt. eigenvalues -- 2.36679 2.37186 2.38198 2.38316 2.39287 Alpha virt. eigenvalues -- 2.39925 2.40445 2.41260 2.41860 2.42465 Alpha virt. eigenvalues -- 2.42957 2.43187 2.43597 2.44191 2.44744 Alpha virt. eigenvalues -- 2.45879 2.46367 2.47108 2.47293 2.47447 Alpha virt. eigenvalues -- 2.47732 2.48184 2.48544 2.48588 2.49399 Alpha virt. eigenvalues -- 2.50015 2.50563 2.50700 2.51606 2.52174 Alpha virt. eigenvalues -- 2.52604 2.54024 2.54769 2.55120 2.56582 Alpha virt. eigenvalues -- 2.56971 2.57059 2.58038 2.59719 2.61008 Alpha virt. eigenvalues -- 2.61311 2.61521 2.62324 2.65153 2.66078 Alpha virt. eigenvalues -- 2.66482 2.67162 2.68385 2.69187 2.69452 Alpha virt. eigenvalues -- 2.70056 2.71362 2.73391 2.74299 2.74782 Alpha virt. eigenvalues -- 2.75509 2.76346 2.78420 2.79304 2.79647 Alpha virt. eigenvalues -- 2.80794 2.80896 2.81805 2.82518 2.82894 Alpha virt. eigenvalues -- 2.84571 2.84870 2.85021 2.86219 2.87252 Alpha virt. eigenvalues -- 2.88854 2.89503 2.89883 2.90728 2.91935 Alpha virt. eigenvalues -- 2.92545 2.93123 2.94436 2.95989 2.96966 Alpha virt. eigenvalues -- 2.98220 3.00164 3.00933 3.01518 3.03580 Alpha virt. eigenvalues -- 3.05126 3.06192 3.07418 3.07968 3.09178 Alpha virt. eigenvalues -- 3.10987 3.22142 3.66188 3.70604 3.71065 Alpha virt. eigenvalues -- 3.75836 3.77252 3.78576 3.82605 3.84453 Alpha virt. eigenvalues -- 3.87048 3.90285 3.91016 3.92689 3.92875 Alpha virt. eigenvalues -- 3.93364 3.96354 3.99852 4.02833 4.03757 Alpha virt. eigenvalues -- 4.06953 4.07982 4.12473 4.13124 4.13632 Alpha virt. eigenvalues -- 4.15417 4.17132 4.17790 4.18785 4.20059 Alpha virt. eigenvalues -- 4.20666 4.21685 4.24356 4.26591 4.28700 Alpha virt. eigenvalues -- 4.30634 4.32103 4.32745 4.36368 4.38452 Alpha virt. eigenvalues -- 4.41142 4.44380 4.50543 4.51854 4.53862 Alpha virt. eigenvalues -- 4.55129 4.56110 4.57874 4.59762 4.65590 Alpha virt. eigenvalues -- 4.70037 4.73034 4.80516 4.85167 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.335182 2 C 0.343445 3 C 0.069232 4 C 0.064423 5 C -0.206118 6 H 0.166400 7 H 0.146620 8 H 0.155333 9 H 0.189614 10 O -0.513502 11 O -0.534745 12 O -0.655884 13 H 0.447809 14 O -0.609420 15 H 0.400400 16 C 0.059811 17 O -0.413073 18 O 0.044841 19 C -0.268039 20 H 0.226589 21 H 0.150084 22 H 0.159646 23 C 0.049170 24 C 0.330700 25 C 0.040369 26 C 0.124102 27 C 0.055904 28 H 0.206177 29 H 0.172322 30 H 0.172145 31 H 0.208788 32 H 0.146831 33 O -0.498476 34 O -0.518449 35 O -0.628259 36 H 0.425863 37 O -0.619137 38 H 0.417981 39 C 0.588867 40 O -0.412803 41 O -0.466197 42 C 0.011128 43 C 0.303850 44 C 0.040683 45 C 0.081391 46 C 0.105065 47 H 0.198763 48 H 0.168799 49 H 0.146032 50 H 0.199589 51 H 0.230661 52 O -0.512581 53 O -0.526961 54 O -0.625033 55 H 0.419020 56 O -0.606913 57 H 0.410636 58 C 0.630158 59 O -0.448322 60 O -0.452202 61 C -0.256702 62 H 0.179030 63 H 0.205684 64 H 0.158137 65 C 0.031379 66 C 0.279525 67 C 0.099032 68 C 0.083268 69 C 0.094251 70 H 0.169531 71 H 0.149329 72 H 0.156005 73 H 0.160676 74 H 0.158928 75 O -0.485890 76 O -0.611435 77 H 0.419219 78 O -0.603738 79 H 0.406199 80 O -0.613241 81 H 0.402135 82 C 0.601171 83 O -0.401535 84 O -0.450333 85 C -0.237716 86 H 0.189974 87 H 0.169833 88 H 0.158862 89 C -0.233492 90 H 0.204672 91 H 0.157539 92 H 0.210113 93 K 0.721284 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.335182 2 C 0.533060 3 C 0.235631 4 C 0.211043 5 C -0.050785 10 O -0.513502 11 O -0.534745 12 O -0.208075 14 O -0.209020 16 C 0.059811 17 O -0.413073 18 O 0.044841 19 C 0.268281 23 C 0.255347 24 C 0.477532 25 C 0.212691 26 C 0.296247 27 C 0.264692 33 O -0.498476 34 O -0.518449 35 O -0.202396 37 O -0.201155 39 C 0.588867 40 O -0.412803 41 O -0.466197 42 C 0.209892 43 C 0.534510 44 C 0.209482 45 C 0.227423 46 C 0.304654 52 O -0.512581 53 O -0.526961 54 O -0.206014 56 O -0.196278 58 C 0.630158 59 O -0.448322 60 O -0.452202 61 C 0.286147 65 C 0.200909 66 C 0.438453 67 C 0.248361 68 C 0.239273 69 C 0.254927 75 O -0.485890 76 O -0.192216 78 O -0.197539 80 O -0.211106 82 C 0.601171 83 O -0.401535 84 O -0.450333 85 C 0.280953 89 C 0.338831 93 K 0.721284 Electronic spatial extent (au): = 46333.1170 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8542 Y= 1.5531 Z= 3.5488 Tot= 4.2946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -166.0066 YY= -303.6846 ZZ= -273.6217 XY= -18.2193 XZ= -3.7385 YZ= 20.0482 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 81.7643 YY= -55.9137 ZZ= -25.8507 XY= -18.2193 XZ= -3.7385 YZ= 20.0482 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 992.1788 YYY= 89.8569 ZZZ= 131.5451 XYY= -70.9084 XXY= 103.8255 XXZ= 203.5642 XZZ= -16.6082 YZZ= 20.6446 YYZ= -43.2947 XYZ= -51.9268 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32265.2601 YYYY= -5406.9695 ZZZZ= -5335.1916 XXXY= -667.2075 XXXZ= -1178.2910 YYYX= -166.4490 YYYZ= -301.8533 ZZZX= -1612.1990 ZZZY= -282.6325 XXYY= -8651.6949 XXZZ= -8007.4216 YYZZ= -1703.0611 XXYZ= 223.2694 YYXZ= -327.1456 ZZXY= -158.4237 N-N= 8.957001698704D+03 E-N=-2.607547643132D+04 KE= 3.474770538309D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 01:41:28 2014, MaxMem= 1048576000 cpu: 4.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 01:41:28 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 01:41:28 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 01:42:45 2014, MaxMem= 1048576000 cpu: 609.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.29486678D-01 6.11039239D-01 1.39618977D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040539407 0.026275826 0.012163381 2 6 0.004417016 -0.023503096 0.022052309 3 6 -0.017802540 -0.007602801 -0.009296058 4 6 0.002251344 0.000188989 0.003977101 5 6 -0.007944022 0.006733644 -0.006812609 6 1 0.003706280 0.003160398 0.016147120 7 1 0.012530617 -0.007026940 -0.000215217 8 1 0.010229015 -0.002438740 -0.003715382 9 1 0.000258834 0.015557461 -0.006679581 10 8 -0.026234149 0.003024037 0.019421456 11 8 0.020622865 0.005645597 -0.037233849 12 8 0.003149785 -0.000403960 -0.010177629 13 1 0.006318212 0.010781091 0.005620358 14 8 0.007188683 -0.020864338 -0.011464328 15 1 -0.018520561 0.002941524 0.013253305 16 6 -0.188818521 -0.057536937 -0.035934141 17 8 0.008399053 0.030161706 0.050656904 18 8 -3.242787758 -0.479463571 1.478358192 19 6 -0.022612958 -0.013020358 -0.007559824 20 1 0.009236358 0.004463078 0.004487631 21 1 0.002882977 -0.000817201 0.003897697 22 1 0.003115579 0.006548459 -0.003013222 23 6 -0.003741012 0.004369726 -0.024555551 24 6 0.003148842 -0.002464218 0.019236981 25 6 -0.001245405 -0.001845591 0.002854459 26 6 -0.003269021 0.001975229 -0.003124227 27 6 0.001244859 0.008230968 -0.016433855 28 1 -0.008129637 0.000518636 0.009071127 29 1 -0.007493811 0.011305438 -0.001623097 30 1 0.006897416 0.002729768 0.014141499 31 1 0.009869282 0.000503523 0.011007303 32 1 -0.001691828 0.003834513 -0.017967339 33 8 -0.022664272 0.001281551 0.003641669 34 8 0.018213717 -0.015866087 0.009949460 35 8 -0.008554883 0.010337804 -0.004967500 36 1 0.017150854 -0.004541623 -0.000572379 37 8 -0.012798584 0.015661679 0.013387402 38 1 0.005043605 -0.020201149 -0.010178009 39 6 -0.006045367 0.030137650 0.002552849 40 8 0.008933009 -0.037214664 -0.008670339 41 8 0.005150899 -0.010691806 -0.001343034 42 6 0.013786972 0.004922792 -0.001991022 43 6 0.007082067 -0.008443712 0.014246333 44 6 -0.000682873 -0.010766325 0.000100506 45 6 0.006603328 -0.009610923 -0.011180755 46 6 0.000055328 0.008667873 -0.015462859 47 1 -0.011180242 -0.006652415 0.009307416 48 1 -0.009637616 0.008349343 0.003803081 49 1 0.010172912 0.013017768 0.008726059 50 1 -0.001027539 -0.005805182 0.014908253 51 1 -0.005899829 0.018317863 -0.024914052 52 8 -0.028940851 -0.006626770 0.005797091 53 8 0.013881153 -0.010478364 -0.007167912 54 8 -0.021854287 0.003114798 -0.000528410 55 1 0.021859919 0.006676571 -0.000991828 56 8 -0.004525522 -0.006421671 -0.007439206 57 1 0.002411309 0.004662001 0.021254067 58 6 -0.024231259 0.038881370 0.011663135 59 8 0.005771134 -0.022531955 -0.010400610 60 8 0.006049305 -0.000338488 -0.037287077 61 6 0.004804302 -0.016021816 0.019035722 62 1 -0.000079223 0.003063136 -0.000428611 63 1 -0.002936951 -0.002048455 0.000443195 64 1 0.002804652 -0.007059147 0.003497093 65 6 0.007914673 0.002029196 0.006085475 66 6 0.004661264 -0.009402111 -0.002891279 67 6 -0.002596707 -0.005855552 -0.006115478 68 6 0.003331225 -0.002294598 0.009380235 69 6 0.005993488 0.004257637 0.012198490 70 1 -0.006518614 -0.003990978 -0.008711987 71 1 0.004031344 -0.005894065 0.015230265 72 1 0.001801865 -0.010684708 -0.010736547 73 1 0.005682513 0.002253915 -0.011263224 74 1 -0.002753597 0.010672720 0.009257311 75 8 -0.020841728 -0.018326303 -0.004400418 76 8 -0.013752121 0.029927338 0.001789691 77 1 0.020578267 -0.007452878 -0.003795626 78 8 -0.005816383 -0.001637936 -0.013523059 79 1 0.013001032 0.008457942 0.016269881 80 8 0.001752061 0.006832086 0.011414869 81 1 -0.010876075 -0.004152707 -0.017685020 82 6 -0.008147700 -0.047294542 0.016199401 83 8 0.005262824 0.027453563 -0.010714577 84 8 -0.017155433 0.020612214 -0.006201913 85 6 0.018710750 -0.003971883 0.001974166 86 1 0.005779086 0.005439252 0.000186532 87 1 -0.000883817 -0.000175972 0.001154430 88 1 0.001018117 -0.000400403 0.000465166 89 6 0.004321910 0.015162643 -0.002029921 90 1 -0.000337761 -0.001597997 0.001651782 91 1 -0.001023802 -0.001645730 -0.000780431 92 1 -0.005276160 0.004307520 0.002572082 93 19 3.397709111 0.489638829 -1.496310941 ------------------------------------------------------------------- Cartesian Forces: Max 3.397709111 RMS 0.311304137 Leave Link 716 at Thu Oct 23 01:42:45 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 2.406499106 RMS 0.130411556 Search for a local minimum. Step number 1 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13041D+00 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00296 0.00310 0.00333 0.00359 Eigenvalues --- 0.00414 0.00460 0.00474 0.00580 0.00660 Eigenvalues --- 0.00662 0.00702 0.00732 0.01023 0.01096 Eigenvalues --- 0.01190 0.01237 0.01316 0.01353 0.01364 Eigenvalues --- 0.01366 0.01430 0.01493 0.01551 0.01564 Eigenvalues --- 0.01567 0.01571 0.01572 0.01579 0.01583 Eigenvalues --- 0.01585 0.01656 0.01692 0.01694 0.01702 Eigenvalues --- 0.01724 0.01729 0.01780 0.01973 0.02142 Eigenvalues --- 0.02278 0.02308 0.02347 0.02499 0.02697 Eigenvalues --- 0.02795 0.02907 0.03025 0.03146 0.03262 Eigenvalues --- 0.03484 0.03826 0.03947 0.04062 0.04232 Eigenvalues --- 0.04359 0.04404 0.04494 0.04576 0.04596 Eigenvalues --- 0.04650 0.04651 0.04658 0.04665 0.04735 Eigenvalues --- 0.04847 0.04883 0.04885 0.04944 0.04996 Eigenvalues --- 0.05139 0.05159 0.05262 0.05299 0.05403 Eigenvalues --- 0.05775 0.05876 0.06262 0.06319 0.06345 Eigenvalues --- 0.06508 0.06655 0.06667 0.06670 0.06719 Eigenvalues --- 0.06935 0.06944 0.06994 0.07148 0.07271 Eigenvalues --- 0.07340 0.07349 0.07352 0.07500 0.08365 Eigenvalues --- 0.08491 0.08502 0.09702 0.09885 0.09929 Eigenvalues --- 0.09969 0.09973 0.09987 0.10061 0.10485 Eigenvalues --- 0.10900 0.10990 0.10991 0.11006 0.11044 Eigenvalues --- 0.11107 0.11159 0.11243 0.12638 0.12748 Eigenvalues --- 0.12958 0.15070 0.15442 0.15666 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16126 0.16302 0.16319 0.16714 Eigenvalues --- 0.16939 0.17393 0.17793 0.18033 0.18254 Eigenvalues --- 0.18587 0.19001 0.19316 0.19417 0.19845 Eigenvalues --- 0.19855 0.19967 0.20369 0.20890 0.21210 Eigenvalues --- 0.21236 0.21692 0.23314 0.24703 0.24982 Eigenvalues --- 0.24987 0.24997 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25021 0.25378 Eigenvalues --- 0.25477 0.25498 0.25523 0.25733 0.26114 Eigenvalues --- 0.26324 0.26445 0.26629 0.26802 0.26971 Eigenvalues --- 0.27053 0.28305 0.29173 0.29352 0.29827 Eigenvalues --- 0.30202 0.30443 0.31324 0.31340 0.31444 Eigenvalues --- 0.31462 0.31655 0.31748 0.31756 0.31761 Eigenvalues --- 0.31789 0.31835 0.31883 0.31921 0.31931 Eigenvalues --- 0.31948 0.31986 0.32136 0.32166 0.34023 Eigenvalues --- 0.34026 0.34056 0.34107 0.34127 0.34213 Eigenvalues --- 0.34218 0.34228 0.34231 0.34246 0.34316 Eigenvalues --- 0.34385 0.34394 0.37588 0.39438 0.39536 Eigenvalues --- 0.39879 0.40600 0.41216 0.41555 0.41621 Eigenvalues --- 0.41747 0.41967 0.42268 0.42490 0.43215 Eigenvalues --- 0.43902 0.44056 0.44089 0.44138 0.44153 Eigenvalues --- 0.44241 0.44286 0.44307 0.45176 0.45262 Eigenvalues --- 0.45653 0.45754 0.46023 0.46086 0.46747 Eigenvalues --- 0.51761 0.53824 0.53857 0.54300 0.55231 Eigenvalues --- 0.57289 0.57441 0.57574 0.57598 0.57657 Eigenvalues --- 0.58076 0.58132 0.58281 0.58298 0.93935 Eigenvalues --- 0.96072 0.97135 11.49338 RFO step: Lambda=-8.06582224D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.18533402 RMS(Int)= 0.00363693 Iteration 2 RMS(Cart)= 0.04444120 RMS(Int)= 0.00037043 Iteration 3 RMS(Cart)= 0.00042413 RMS(Int)= 0.00029461 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00029461 ITry= 1 IFail=0 DXMaxC= 1.40D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53892 -0.00993 0.00000 -0.00170 -0.00170 2.53722 R2 2.61796 -0.01945 0.00000 -0.00740 -0.00740 2.61056 R3 2.83182 -0.21924 0.00000 -0.03329 -0.03164 2.80019 R4 6.18435 0.28037 0.00000 0.02238 0.02069 6.20504 R5 2.95887 0.00352 0.00000 -0.00279 -0.00279 2.95608 R6 2.10596 -0.01510 0.00000 -0.01152 -0.01152 2.09444 R7 2.68382 0.01083 0.00000 0.00871 0.00868 2.69251 R8 2.66272 0.02501 0.00000 0.01725 0.01725 2.67997 R9 2.95693 0.00608 0.00000 -0.00061 -0.00058 2.95635 R10 2.10869 -0.01335 0.00000 -0.01020 -0.01020 2.09849 R11 2.64105 0.01231 0.00000 0.00837 0.00837 2.64942 R12 2.85015 0.01055 0.00000 0.00708 0.00708 2.85723 R13 2.11307 -0.01261 0.00000 -0.00966 -0.00966 2.10341 R14 2.66572 0.02043 0.00000 0.01412 0.01412 2.67984 R15 2.06916 -0.00788 0.00000 -0.00591 -0.00591 2.06326 R16 2.68304 -0.00117 0.00000 -0.00081 -0.00081 2.68223 R17 1.81628 0.01351 0.00000 0.00856 0.00856 1.82483 R18 1.79013 0.02252 0.00000 0.01395 0.01395 1.80408 R19 2.53025 0.04865 0.00000 0.03032 0.03032 2.56057 R20 2.46158 -1.18920 0.00000 -0.00671 -0.00355 2.45803 R21 4.27831 1.06525 0.00000 0.13851 0.13683 4.41514 R22 2.69246 -0.00668 0.00000 -0.00470 -0.00470 2.68776 R23 1.83756 2.40650 0.00000 0.16976 0.17248 2.01004 R24 2.06800 -0.00280 0.00000 -0.00209 -0.00209 2.06591 R25 2.07286 0.00411 0.00000 0.00308 0.00308 2.07595 R26 2.07292 0.00782 0.00000 0.00587 0.00587 2.07878 R27 2.94187 -0.01493 0.00000 -0.01253 -0.01252 2.92935 R28 2.11231 -0.01119 0.00000 -0.00856 -0.00856 2.10375 R29 2.69568 0.00072 0.00000 0.00078 0.00077 2.69645 R30 2.91475 -0.00553 0.00000 -0.00437 -0.00437 2.91039 R31 2.93264 -0.00785 0.00000 -0.00676 -0.00673 2.92591 R32 2.12068 -0.01320 0.00000 -0.01014 -0.01014 2.11053 R33 2.67231 0.01400 0.00000 0.01028 0.01027 2.68258 R34 2.63298 0.01333 0.00000 0.00901 0.00901 2.64199 R35 2.96391 0.00097 0.00000 0.00079 0.00079 2.96470 R36 2.11284 -0.01220 0.00000 -0.00934 -0.00934 2.10350 R37 2.66114 0.01046 0.00000 0.00721 0.00721 2.66835 R38 2.95371 -0.00617 0.00000 -0.00473 -0.00475 2.94896 R39 2.11873 -0.01369 0.00000 -0.01051 -0.01051 2.10822 R40 2.66089 0.00873 0.00000 0.00601 0.00601 2.66691 R41 2.11058 -0.01442 0.00000 -0.01103 -0.01103 2.09954 R42 2.69934 -0.00671 0.00000 -0.00474 -0.00474 2.69460 R43 1.79852 0.01691 0.00000 0.01055 0.01055 1.80908 R44 1.79149 0.02284 0.00000 0.01417 0.01417 1.80566 R45 2.55760 -0.01162 0.00000 -0.00741 -0.00741 2.55019 R46 2.31171 -0.00729 0.00000 -0.00360 -0.00360 2.30811 R47 2.67406 0.01564 0.00000 0.01087 0.01087 2.68492 R48 2.95145 -0.02134 0.00000 -0.01694 -0.01696 2.93449 R49 2.11840 -0.01530 0.00000 -0.01175 -0.01175 2.10665 R50 2.68902 -0.00348 0.00000 -0.00223 -0.00222 2.68680 R51 2.89643 -0.00590 0.00000 -0.00463 -0.00463 2.89180 R52 2.95064 -0.00278 0.00000 -0.00235 -0.00233 2.94831 R53 2.14263 -0.03103 0.00000 -0.02409 -0.02409 2.11854 R54 2.66119 0.02282 0.00000 0.01591 0.01592 2.67711 R55 2.66289 0.00624 0.00000 0.00431 0.00431 2.66720 R56 2.93891 -0.00713 0.00000 -0.00600 -0.00599 2.93292 R57 2.11293 -0.01238 0.00000 -0.00948 -0.00948 2.10345 R58 2.66387 0.00664 0.00000 0.00458 0.00458 2.66845 R59 2.95431 -0.00234 0.00000 -0.00205 -0.00207 2.95224 R60 2.11479 -0.01531 0.00000 -0.01174 -0.01174 2.10305 R61 2.65072 0.01043 0.00000 0.00714 0.00714 2.65786 R62 2.11146 -0.01565 0.00000 -0.01198 -0.01198 2.09949 R63 2.69408 0.00881 0.00000 0.00620 0.00620 2.70028 R64 1.79196 0.02260 0.00000 0.01402 0.01402 1.80598 R65 1.79613 0.02173 0.00000 0.01353 0.01353 1.80966 R66 2.58128 0.01524 0.00000 0.00991 0.00991 2.59119 R67 2.29809 0.00839 0.00000 0.00406 0.00406 2.30215 R68 2.66168 0.03017 0.00000 0.02079 0.02079 2.68247 R69 2.07150 -0.00210 0.00000 -0.00158 -0.00158 2.06992 R70 2.06946 -0.00232 0.00000 -0.00174 -0.00174 2.06773 R71 2.06942 0.00030 0.00000 0.00022 0.00022 2.06965 R72 2.93487 0.00531 0.00000 0.00431 0.00431 2.93919 R73 2.12098 -0.01150 0.00000 -0.00884 -0.00884 2.11213 R74 2.69700 -0.00107 0.00000 -0.00084 -0.00084 2.69616 R75 2.89274 -0.00125 0.00000 -0.00098 -0.00098 2.89176 R76 2.95269 -0.01326 0.00000 -0.01068 -0.01068 2.94201 R77 2.10542 -0.01165 0.00000 -0.00889 -0.00889 2.09653 R78 2.67056 0.01730 0.00000 0.01208 0.01207 2.68264 R79 2.64035 0.01115 0.00000 0.00758 0.00758 2.64792 R80 2.94005 -0.01061 0.00000 -0.00838 -0.00838 2.93168 R81 2.10970 -0.01292 0.00000 -0.00988 -0.00988 2.09982 R82 2.64410 0.00782 0.00000 0.00533 0.00533 2.64943 R83 2.95052 -0.00892 0.00000 -0.00729 -0.00728 2.94324 R84 2.10939 -0.01156 0.00000 -0.00884 -0.00884 2.10055 R85 2.64524 0.00917 0.00000 0.00625 0.00625 2.65149 R86 2.10989 -0.01265 0.00000 -0.00968 -0.00968 2.10022 R87 1.79027 0.02212 0.00000 0.01371 0.01371 1.80398 R88 1.79544 0.02234 0.00000 0.01390 0.01390 1.80935 R89 1.79594 0.02117 0.00000 0.01318 0.01318 1.80912 R90 2.56192 0.00350 0.00000 0.00224 0.00224 2.56416 R91 2.30254 0.00353 0.00000 0.00172 0.00172 2.30426 R92 2.66348 0.02357 0.00000 0.01626 0.01626 2.67974 R93 2.06670 -0.00133 0.00000 -0.00099 -0.00099 2.06571 R94 2.06972 -0.00140 0.00000 -0.00105 -0.00105 2.06867 R95 2.07116 0.00007 0.00000 0.00005 0.00005 2.07122 R96 2.06964 -0.00152 0.00000 -0.00114 -0.00114 2.06851 R97 2.07235 -0.00023 0.00000 -0.00017 -0.00017 2.07218 R98 2.06686 -0.00238 0.00000 -0.00178 -0.00178 2.06507 A1 2.13366 0.04939 0.00000 0.00523 0.00517 2.13884 A2 2.18463 -0.19760 0.00000 -0.01844 -0.01812 2.16650 A3 2.44802 -0.06210 0.00000 0.00124 0.00123 2.44926 A4 1.96423 0.15143 0.00000 0.01366 0.01333 1.97756 A5 1.51114 -0.05954 0.00000 -0.01864 -0.01887 1.49226 A6 1.95246 0.00181 0.00000 -0.00272 -0.00272 1.94973 A7 2.03502 -0.00754 0.00000 -0.00646 -0.00651 2.02851 A8 2.07323 -0.00806 0.00000 -0.00249 -0.00246 2.07077 A9 1.79730 0.00287 0.00000 0.00530 0.00530 1.80259 A10 1.95077 0.00464 0.00000 0.00449 0.00448 1.95525 A11 1.61408 0.00814 0.00000 0.00379 0.00379 1.61787 A12 1.94286 0.01489 0.00000 0.00379 0.00379 1.94665 A13 1.89146 -0.00590 0.00000 -0.00333 -0.00333 1.88814 A14 2.01432 -0.00844 0.00000 -0.00432 -0.00431 2.01000 A15 1.91137 -0.00080 0.00000 -0.00067 -0.00067 1.91070 A16 1.91621 -0.00783 0.00000 -0.00070 -0.00070 1.91551 A17 1.77895 0.00740 0.00000 0.00526 0.00526 1.78421 A18 1.90905 -0.00929 0.00000 -0.00375 -0.00380 1.90526 A19 1.90563 -0.00731 0.00000 -0.00668 -0.00671 1.89893 A20 1.86769 0.00592 0.00000 0.00208 0.00211 1.86980 A21 1.90996 0.00064 0.00000 -0.00107 -0.00110 1.90886 A22 1.94481 0.00988 0.00000 0.00832 0.00833 1.95313 A23 1.92593 -0.00023 0.00000 0.00081 0.00081 1.92674 A24 2.05875 -0.02812 0.00000 -0.00654 -0.00654 2.05222 A25 2.14605 0.00887 0.00000 -0.00155 -0.00155 2.14450 A26 2.07651 0.01919 0.00000 0.00804 0.00804 2.08455 A27 2.01807 -0.02127 0.00000 -0.00175 -0.00174 2.01633 A28 2.13462 0.09417 0.00000 0.07673 0.07673 2.21134 A29 1.91161 0.00209 0.00000 0.00186 0.00186 1.91347 A30 1.86434 0.00683 0.00000 0.00609 0.00609 1.87043 A31 1.96734 0.10640 0.00000 0.03381 0.03327 2.00061 A32 2.16902 0.06369 0.00000 0.00595 0.00749 2.17651 A33 2.14658 -0.16834 0.00000 -0.03947 -0.04056 2.10602 A34 2.22977 0.19952 0.00000 0.01207 0.01262 2.24239 A35 2.11179 -0.00700 0.00000 -0.00570 -0.00570 2.10609 A36 1.76779 0.01699 0.00000 0.01522 0.01521 1.78300 A37 1.95140 0.00084 0.00000 0.00069 0.00068 1.95208 A38 1.95067 -0.00297 0.00000 -0.00269 -0.00270 1.94797 A39 1.92644 -0.00683 0.00000 -0.00600 -0.00603 1.92042 A40 1.92750 -0.00441 0.00000 -0.00380 -0.00381 1.92369 A41 1.93405 -0.00246 0.00000 -0.00235 -0.00236 1.93169 A42 1.90033 0.00254 0.00000 0.00268 0.00273 1.90306 A43 1.98683 -0.01760 0.00000 -0.01597 -0.01594 1.97089 A44 1.98193 0.01766 0.00000 0.01515 0.01512 1.99705 A45 1.85205 0.01352 0.00000 0.01284 0.01283 1.86488 A46 1.89472 -0.01113 0.00000 -0.00988 -0.00991 1.88481 A47 1.84166 -0.00536 0.00000 -0.00506 -0.00498 1.83668 A48 1.87981 -0.01047 0.00000 -0.01026 -0.01025 1.86957 A49 1.96524 -0.00797 0.00000 -0.00720 -0.00725 1.95800 A50 2.15068 0.01526 0.00000 0.01396 0.01397 2.16465 A51 1.99384 0.00542 0.00000 0.00503 0.00495 1.99879 A52 1.72265 -0.00333 0.00000 -0.00290 -0.00285 1.71980 A53 1.74303 0.00358 0.00000 0.00373 0.00373 1.74676 A54 1.87825 -0.00794 0.00000 -0.00737 -0.00740 1.87085 A55 1.89531 -0.00529 0.00000 -0.00480 -0.00487 1.89043 A56 1.99504 0.00757 0.00000 0.00657 0.00661 2.00164 A57 1.94180 -0.00394 0.00000 -0.00461 -0.00465 1.93715 A58 1.83517 0.00742 0.00000 0.00764 0.00764 1.84281 A59 1.91800 0.00210 0.00000 0.00244 0.00246 1.92046 A60 1.98219 0.00158 0.00000 0.00129 0.00126 1.98345 A61 1.90055 0.00303 0.00000 0.00233 0.00235 1.90290 A62 1.93560 -0.00460 0.00000 -0.00346 -0.00347 1.93213 A63 1.85699 -0.00489 0.00000 -0.00392 -0.00393 1.85307 A64 1.88086 0.00198 0.00000 0.00095 0.00098 1.88184 A65 1.90497 0.00302 0.00000 0.00292 0.00292 1.90789 A66 1.82804 -0.01790 0.00000 -0.01692 -0.01689 1.81115 A67 1.99993 -0.00017 0.00000 -0.00008 -0.00011 1.99983 A68 1.93487 0.01344 0.00000 0.01289 0.01287 1.94774 A69 1.89388 0.00747 0.00000 0.00556 0.00552 1.89940 A70 1.91942 -0.00142 0.00000 -0.00070 -0.00069 1.91873 A71 1.88629 -0.00183 0.00000 -0.00116 -0.00115 1.88513 A72 2.01824 0.01148 0.00000 0.01027 0.01020 2.02844 A73 2.12155 0.04108 0.00000 0.03347 0.03347 2.15503 A74 1.87295 0.00949 0.00000 0.00845 0.00845 1.88141 A75 1.86174 0.00704 0.00000 0.00627 0.00627 1.86801 A76 1.96938 -0.02059 0.00000 -0.01677 -0.01677 1.95260 A77 2.24778 -0.00024 0.00000 -0.00019 -0.00019 2.24759 A78 2.06584 0.02084 0.00000 0.01698 0.01698 2.08282 A79 2.08839 -0.00962 0.00000 -0.00784 -0.00784 2.08055 A80 1.87696 0.00825 0.00000 0.00733 0.00735 1.88431 A81 1.95688 0.00357 0.00000 0.00255 0.00253 1.95941 A82 1.99014 -0.03271 0.00000 -0.02863 -0.02857 1.96157 A83 1.89306 -0.00342 0.00000 -0.00214 -0.00221 1.89085 A84 1.86627 0.00874 0.00000 0.00773 0.00771 1.87398 A85 1.87655 0.01658 0.00000 0.01416 0.01412 1.89066 A86 1.95562 -0.00167 0.00000 -0.00203 -0.00203 1.95359 A87 1.99830 -0.00820 0.00000 -0.00674 -0.00674 1.99157 A88 1.89900 -0.00760 0.00000 -0.00679 -0.00678 1.89222 A89 1.79967 0.00249 0.00000 0.00244 0.00242 1.80208 A90 1.96029 -0.00033 0.00000 -0.00042 -0.00047 1.95982 A91 1.84818 0.01675 0.00000 0.01486 0.01485 1.86303 A92 1.91649 0.00296 0.00000 0.00241 0.00242 1.91891 A93 1.88306 -0.00377 0.00000 -0.00337 -0.00336 1.87970 A94 1.99693 -0.00157 0.00000 -0.00159 -0.00160 1.99533 A95 1.91081 -0.00214 0.00000 -0.00206 -0.00206 1.90875 A96 1.84718 -0.00009 0.00000 0.00017 0.00017 1.84735 A97 1.90841 0.00466 0.00000 0.00447 0.00447 1.91288 A98 1.94127 -0.00329 0.00000 -0.00327 -0.00332 1.93795 A99 1.90191 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-0.00911 -0.00910 -1.25594 D217 2.91238 -0.00568 0.00000 -0.00522 -0.00522 2.90716 D218 0.97071 -0.00918 0.00000 -0.00893 -0.00892 0.96179 D219 -0.87504 0.00075 0.00000 0.00022 0.00022 -0.87483 D220 -2.98041 0.00043 0.00000 0.00043 0.00046 -2.97995 D221 1.23098 -0.00858 0.00000 -0.00733 -0.00737 1.22361 D222 -2.65814 0.00282 0.00000 0.00291 0.00285 -2.65529 D223 -0.46025 -0.00875 0.00000 -0.00831 -0.00831 -0.46857 D224 1.46443 0.00472 0.00000 0.00414 0.00420 1.46863 D225 -0.91193 -0.00533 0.00000 -0.00469 -0.00469 -0.91662 D226 1.19494 -0.00511 0.00000 -0.00484 -0.00484 1.19010 D227 -3.10491 -0.00165 0.00000 -0.00141 -0.00140 -3.10632 D228 1.19106 -0.00509 0.00000 -0.00485 -0.00485 1.18620 D229 -2.98527 -0.00487 0.00000 -0.00500 -0.00500 -2.99027 D230 -1.00193 -0.00141 0.00000 -0.00156 -0.00157 -1.00350 D231 -3.11176 -0.00044 0.00000 -0.00034 -0.00033 -3.11209 D232 -1.00490 -0.00022 0.00000 -0.00048 -0.00049 -1.00538 D233 0.97844 0.00324 0.00000 0.00295 0.00295 0.98139 D234 -1.22243 0.00142 0.00000 0.00169 0.00169 -1.22075 D235 0.96878 0.00247 0.00000 0.00218 0.00217 0.97095 D236 3.04253 0.00001 0.00000 0.00021 0.00022 3.04275 D237 -1.08353 -0.00547 0.00000 -0.00511 -0.00511 -1.08865 D238 1.03676 0.00130 0.00000 0.00106 0.00106 1.03783 D239 3.10848 0.00202 0.00000 0.00188 0.00187 3.11035 D240 3.07414 -0.00311 0.00000 -0.00270 -0.00270 3.07144 D241 -1.08875 0.00365 0.00000 0.00347 0.00347 -1.08528 D242 0.98297 0.00437 0.00000 0.00429 0.00428 0.98725 D243 1.12172 -0.00786 0.00000 -0.00749 -0.00748 1.11424 D244 -3.04116 -0.00110 0.00000 -0.00131 -0.00131 -3.04247 D245 -0.96945 -0.00037 0.00000 -0.00049 -0.00050 -0.96995 D246 0.92850 0.00030 0.00000 0.00013 0.00013 0.92863 D247 -1.23681 0.00052 0.00000 0.00057 0.00056 -1.23625 D248 3.01030 -0.00146 0.00000 -0.00138 -0.00138 3.00892 D249 0.01386 -0.00128 0.00000 -0.00122 -0.00124 0.01262 D250 -3.07917 -0.00038 0.00000 -0.00051 -0.00048 -3.07965 D251 3.09919 -0.00029 0.00000 -0.00026 -0.00026 3.09893 D252 -1.12443 0.00224 0.00000 0.00214 0.00214 -1.12229 D253 1.04141 -0.00160 0.00000 -0.00151 -0.00151 1.03990 Item Value Threshold Converged? Maximum Force 2.406499 0.000450 NO RMS Force 0.130412 0.000300 NO Maximum Displacement 1.402604 0.001800 NO RMS Displacement 0.228514 0.001200 NO Predicted change in Energy=-4.290370D-01 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:42:45 2014, MaxMem= 1048576000 cpu: 4.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.792171 -0.032797 1.120117 2 6 0 -5.633215 -1.517943 -0.724880 3 6 0 -6.959594 -0.893465 -1.270547 4 6 0 -7.874492 -0.383007 -0.108720 5 6 0 -7.036992 0.405279 0.872751 6 1 0 -7.497282 -1.673588 -1.849723 7 1 0 -8.661945 0.277518 -0.535998 8 1 0 -7.436491 1.327350 1.299690 9 1 0 -5.658057 -2.625536 -0.756672 10 8 0 -5.317954 -1.236535 0.635823 11 8 0 -4.396946 -1.000128 -1.188286 12 8 0 -6.792883 0.121573 -2.223196 13 1 0 -6.169158 0.779473 -1.890579 14 8 0 -8.460842 -1.525030 0.493789 15 1 0 -9.208312 -1.221776 1.004415 16 6 0 -4.784208 0.723429 1.899766 17 8 0 -5.236934 1.220263 3.076289 18 8 0 -3.556979 0.929275 1.521022 19 6 0 -4.383006 1.986557 3.916849 20 1 0 -5.037246 2.215699 4.762200 21 1 0 -3.516333 1.404493 4.258724 22 1 0 -4.057683 2.915293 3.425206 23 6 0 -2.934727 0.207770 -2.555028 24 6 0 -1.590232 -1.359040 -1.298610 25 6 0 -1.735752 -2.387626 -2.446718 26 6 0 -3.202045 -2.269549 -2.992012 27 6 0 -3.938574 -0.973195 -2.531337 28 1 0 -2.572438 0.355551 -3.597260 29 1 0 -1.544827 -3.403142 -2.032813 30 1 0 -3.173632 -2.231380 -4.106618 31 1 0 -4.769194 -0.778666 -3.243108 32 1 0 -2.281564 -1.678311 -0.481621 33 8 0 -1.782811 -0.025632 -1.745921 34 8 0 -0.429477 -1.196302 -0.536517 35 8 0 -0.897493 -2.152945 -3.558504 36 1 0 -0.015086 -2.442263 -3.325873 37 8 0 -3.977224 -3.375453 -2.582444 38 1 0 -3.675261 -4.130191 -3.084635 39 6 0 -3.513709 1.545727 -2.058450 40 8 0 -2.567740 2.505026 -1.980722 41 8 0 -4.660355 1.807949 -1.729419 42 6 0 1.467043 0.176340 -0.088336 43 6 0 3.513837 -1.028344 0.208992 44 6 0 3.247928 -1.680371 -1.183239 45 6 0 1.750060 -2.066703 -1.309533 46 6 0 0.829878 -0.823165 -1.091531 47 1 0 2.037787 0.934192 -0.673717 48 1 0 3.872995 -2.598845 -1.251692 49 1 0 1.571486 -2.492540 -2.322102 50 1 0 0.705014 -0.299734 -2.063515 51 1 0 3.855914 -1.781524 0.965646 52 8 0 2.363793 -0.461760 0.811754 53 8 0 4.442914 0.020633 0.039956 54 8 0 3.522684 -0.837415 -2.282293 55 1 0 4.463776 -0.671049 -2.283550 56 8 0 1.429502 -3.163521 -0.489523 57 1 0 1.510340 -2.889181 0.424405 58 6 0 0.416561 0.928696 0.731536 59 8 0 -0.008411 0.603763 1.994075 60 8 0 -0.120855 1.956959 0.360083 61 6 0 0.178211 -0.689318 2.549142 62 1 0 0.041166 -1.494936 1.819760 63 1 0 1.165207 -0.772298 3.014131 64 1 0 -0.598555 -0.747756 3.319014 65 6 0 6.552895 -0.275760 1.369136 66 6 0 7.640563 1.124349 -0.250993 67 6 0 6.398781 2.057298 -0.357512 68 6 0 5.516903 1.945660 0.913942 69 6 0 5.188437 0.446977 1.181998 70 1 0 7.078520 0.234670 2.213185 71 1 0 5.815482 1.773399 -1.259664 72 1 0 6.038080 2.373179 1.797782 73 1 0 4.583370 0.346281 2.108785 74 1 0 8.098428 0.934981 -1.243639 75 8 0 7.348208 -0.193805 0.187454 76 8 0 8.533069 1.660360 0.686846 77 1 0 9.416491 1.382571 0.455097 78 8 0 6.778685 3.372719 -0.659155 79 1 0 7.218555 3.740636 0.107585 80 8 0 4.357138 2.733073 0.853632 81 1 0 3.892576 2.517662 0.044752 82 6 0 6.486471 -1.757781 1.744482 83 8 0 7.576258 -2.467527 2.131503 84 8 0 5.482807 -2.448119 1.798644 85 6 0 8.851896 -1.854956 2.223122 86 1 0 9.487528 -2.662753 2.595092 87 1 0 9.214115 -1.513300 1.248226 88 1 0 8.854439 -1.021223 2.934590 89 6 0 -2.919961 3.787069 -1.479744 90 1 0 -3.627913 4.292755 -2.144010 91 1 0 -3.337919 3.740945 -0.467023 92 1 0 -1.959136 4.307558 -1.469946 93 19 0 -2.673265 0.976381 0.930924 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1119191 0.0244259 0.0234514 Leave Link 202 at Thu Oct 23 01:42:45 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9033.2324526716 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 01:42:45 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.03D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 767 770 783 790 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 01:42:48 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 01:42:49 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.010019 -0.013351 -0.027284 Rot= 0.999998 0.001178 0.001306 0.000193 Ang= 0.20 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3494.34769391033 Leave Link 401 at Thu Oct 23 01:43:07 2014, MaxMem= 1048576000 cpu: 148.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3494.14657382937 DIIS: error= 1.01D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3494.14657382937 IErMin= 1 ErrMin= 1.01D-02 ErrMax= 1.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-01 BMatP= 1.96D-01 IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.76D-03 MaxDP=1.76D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.75D-03 CP: 9.87D-01 E= -3493.15015063314 Delta-E= 0.996423196224 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.64D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3494.14657382937 IErMin= 1 ErrMin= 1.01D-02 ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D+00 BMatP= 1.96D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.906D+00 0.943D-01 Coeff: 0.906D+00 0.943D-01 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=8.40D-04 MaxDP=1.27D-01 DE= 9.96D-01 OVMax= 4.00D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 8.31D-04 CP: 9.99D-01 6.97D-02 E= -3494.31171933658 Delta-E= -1.161568703434 Rises=F Damp=F DIIS: error= 6.17D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3494.31171933658 IErMin= 3 ErrMin= 6.17D-03 ErrMax= 6.17D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.11D-02 BMatP= 1.96D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D+00 0.111D+00 0.728D+00 Coeff: 0.161D+00 0.111D+00 0.728D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=4.32D-04 MaxDP=6.14D-02 DE=-1.16D+00 OVMax= 1.34D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 3.50D-04 CP: 9.98D-01 1.64D-01 7.71D-01 E= -3494.34099607698 Delta-E= -0.029276740403 Rises=F Damp=F DIIS: error= 2.98D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3494.34099607698 IErMin= 4 ErrMin= 2.98D-03 ErrMax= 2.98D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-02 BMatP= 6.11D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-01 0.512D-01 0.410D+00 0.523D+00 Coeff: 0.154D-01 0.512D-01 0.410D+00 0.523D+00 Gap= 0.029 Goal= None Shift= 0.000 RMSDP=3.01D-04 MaxDP=3.10D-02 DE=-2.93D-02 OVMax= 1.25D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.59D-04 CP: 9.98D-01 1.58D-01 9.05D-01 3.46D-01 E= -3494.35137150815 Delta-E= -0.010375431166 Rises=F Damp=F DIIS: error= 1.30D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3494.35137150815 IErMin= 5 ErrMin= 1.30D-03 ErrMax= 1.30D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.33D-03 BMatP= 1.77D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.874D-02 0.231D-01 0.204D+00 0.364D+00 0.417D+00 Coeff: -0.874D-02 0.231D-01 0.204D+00 0.364D+00 0.417D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.70D-04 MaxDP=1.92D-02 DE=-1.04D-02 OVMax= 8.02D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 5.97D-05 CP: 9.98D-01 1.78D-01 8.45D-01 5.93D-01 2.57D-01 E= -3494.35490796402 Delta-E= -0.003536455870 Rises=F Damp=F DIIS: error= 6.16D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3494.35490796402 IErMin= 6 ErrMin= 6.16D-04 ErrMax= 6.16D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.70D-04 BMatP= 4.33D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D-02 0.555D-02 0.668D-01 0.152D+00 0.279D+00 0.503D+00 Coeff: -0.582D-02 0.555D-02 0.668D-01 0.152D+00 0.279D+00 0.503D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=6.38D-05 MaxDP=6.74D-03 DE=-3.54D-03 OVMax= 2.98D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.97D-05 CP: 9.98D-01 1.68D-01 8.70D-01 5.24D-01 4.88D-01 CP: 4.71D-01 E= -3494.35536058489 Delta-E= -0.000452620874 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3494.35536058489 IErMin= 7 ErrMin= 1.38D-04 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.10D-05 BMatP= 4.70D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-02 0.135D-02 0.233D-01 0.620D-01 0.138D+00 0.319D+00 Coeff-Com: 0.459D+00 Coeff: -0.277D-02 0.135D-02 0.233D-01 0.620D-01 0.138D+00 0.319D+00 Coeff: 0.459D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=1.66D-03 DE=-4.53D-04 OVMax= 6.45D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 6.48D-06 CP: 9.98D-01 1.70D-01 8.65D-01 5.42D-01 4.50D-01 CP: 5.81D-01 6.43D-01 E= -3494.35540098451 Delta-E= -0.000040399624 Rises=F Damp=F DIIS: error= 6.27D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3494.35540098451 IErMin= 8 ErrMin= 6.27D-05 ErrMax= 6.27D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.93D-06 BMatP= 5.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.782D-03-0.541D-04 0.338D-02 0.140D-01 0.410D-01 0.125D+00 Coeff-Com: 0.295D+00 0.522D+00 Coeff: -0.782D-03-0.541D-04 0.338D-02 0.140D-01 0.410D-01 0.125D+00 Coeff: 0.295D+00 0.522D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=5.22D-06 MaxDP=4.72D-04 DE=-4.04D-05 OVMax= 2.19D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.83D-06 CP: 9.98D-01 1.69D-01 8.67D-01 5.38D-01 4.68D-01 CP: 5.70D-01 7.27D-01 7.21D-01 E= -3494.35540608577 Delta-E= -0.000005101256 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3494.35540608577 IErMin= 9 ErrMin= 1.76D-05 ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.34D-07 BMatP= 6.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-03-0.142D-03-0.289D-03 0.211D-02 0.932D-02 0.432D-01 Coeff-Com: 0.120D+00 0.317D+00 0.509D+00 Coeff: -0.175D-03-0.142D-03-0.289D-03 0.211D-02 0.932D-02 0.432D-01 Coeff: 0.120D+00 0.317D+00 0.509D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=2.19D-04 DE=-5.10D-06 OVMax= 4.35D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 9.98D-01 1.70D-01 8.67D-01 5.39D-01 4.69D-01 CP: 5.70D-01 7.45D-01 8.15D-01 9.14D-01 E= -3494.35540682332 Delta-E= -0.000000737546 Rises=F Damp=F DIIS: error= 5.56D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3494.35540682332 IErMin=10 ErrMin= 5.56D-06 ErrMax= 5.56D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.72D-08 BMatP= 8.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-05-0.448D-04-0.431D-03-0.474D-03-0.112D-02 0.815D-02 Coeff-Com: 0.120D-01 0.819D-01 0.209D+00 0.691D+00 Coeff: 0.706D-05-0.448D-04-0.431D-03-0.474D-03-0.112D-02 0.815D-02 Coeff: 0.120D-01 0.819D-01 0.209D+00 0.691D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=8.35D-05 DE=-7.38D-07 OVMax= 4.47D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.65D-07 CP: 9.98D-01 1.70D-01 8.67D-01 5.38D-01 4.72D-01 CP: 5.69D-01 7.61D-01 8.58D-01 1.10D+00 1.23D+00 E= -3494.35540689277 Delta-E= -0.000000069453 Rises=F Damp=F DIIS: error= 5.48D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3494.35540689277 IErMin=11 ErrMin= 5.48D-06 ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.67D-08 BMatP= 7.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-04 0.657D-05-0.221D-03-0.576D-03-0.273D-02-0.223D-03 Coeff-Com: -0.164D-01 0.186D-02 0.328D-01 0.463D+00 0.522D+00 Coeff: 0.246D-04 0.657D-05-0.221D-03-0.576D-03-0.273D-02-0.223D-03 Coeff: -0.164D-01 0.186D-02 0.328D-01 0.463D+00 0.522D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=5.22D-07 MaxDP=4.28D-05 DE=-6.95D-08 OVMax= 2.22D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.10D-07 CP: 9.98D-01 1.70D-01 8.67D-01 5.38D-01 4.73D-01 CP: 5.69D-01 7.69D-01 8.84D-01 1.20D+00 1.44D+00 CP: 1.14D+00 E= -3494.35540693603 Delta-E= -0.000000043261 Rises=F Damp=F DIIS: error= 3.49D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3494.35540693603 IErMin=12 ErrMin= 3.49D-06 ErrMax= 3.49D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-08 BMatP= 4.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.803D-05 0.226D-04-0.174D-04-0.125D-03-0.173D-02-0.624D-03 Coeff-Com: -0.162D-01-0.167D-01-0.509D-01 0.118D+00 0.252D+00 0.716D+00 Coeff: 0.803D-05 0.226D-04-0.174D-04-0.125D-03-0.173D-02-0.624D-03 Coeff: -0.162D-01-0.167D-01-0.509D-01 0.118D+00 0.252D+00 0.716D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=4.69D-07 MaxDP=3.82D-05 DE=-4.33D-08 OVMax= 2.14D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 9.98D-01 1.70D-01 8.67D-01 5.38D-01 4.74D-01 CP: 5.68D-01 7.74D-01 9.04D-01 1.28D+00 1.64D+00 CP: 1.44D+00 1.42D+00 E= -3494.35540695455 Delta-E= -0.000000018517 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3494.35540695455 IErMin=13 ErrMin= 2.40D-06 ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.70D-09 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-05 0.165D-04 0.634D-04 0.200D-03-0.389D-03 0.103D-02 Coeff-Com: -0.618D-02-0.643D-02-0.502D-01-0.617D-01-0.553D-01 0.468D+00 Coeff-Com: 0.711D+00 Coeff: -0.650D-05 0.165D-04 0.634D-04 0.200D-03-0.389D-03 0.103D-02 Coeff: -0.618D-02-0.643D-02-0.502D-01-0.617D-01-0.553D-01 0.468D+00 Coeff: 0.711D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=2.87D-05 DE=-1.85D-08 OVMax= 1.63D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 6.53D-08 CP: 9.98D-01 1.70D-01 8.67D-01 5.38D-01 4.75D-01 CP: 5.67D-01 7.78D-01 9.17D-01 1.33D+00 1.79D+00 CP: 1.68D+00 1.95D+00 1.36D+00 E= -3494.35540696354 Delta-E= -0.000000008993 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3494.35540696354 IErMin=14 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.15D-09 BMatP= 7.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-05 0.189D-05 0.312D-04 0.188D-03 0.200D-03 0.166D-02 Coeff-Com: 0.118D-02 0.600D-02-0.116D-01-0.514D-01-0.124D+00 0.151D-01 Coeff-Com: 0.386D+00 0.776D+00 Coeff: -0.602D-05 0.189D-05 0.312D-04 0.188D-03 0.200D-03 0.166D-02 Coeff: 0.118D-02 0.600D-02-0.116D-01-0.514D-01-0.124D+00 0.151D-01 Coeff: 0.386D+00 0.776D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=1.78D-05 DE=-8.99D-09 OVMax= 9.36D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 3.41D-08 CP: 9.98D-01 1.70D-01 8.67D-01 5.38D-01 4.76D-01 CP: 5.67D-01 7.80D-01 9.23D-01 1.36D+00 1.87D+00 CP: 1.83D+00 2.31D+00 1.79D+00 1.32D+00 E= -3494.35540696625 Delta-E= -0.000000002707 Rises=F Damp=F DIIS: error= 4.88D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3494.35540696625 IErMin=15 ErrMin= 4.88D-07 ErrMax= 4.88D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.04D-10 BMatP= 2.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-05-0.673D-06 0.112D-04 0.101D-03 0.169D-03 0.103D-02 Coeff-Com: 0.154D-02 0.530D-02-0.712D-03-0.247D-01-0.788D-01-0.695D-01 Coeff-Com: 0.123D+00 0.469D+00 0.573D+00 Coeff: -0.325D-05-0.673D-06 0.112D-04 0.101D-03 0.169D-03 0.103D-02 Coeff: 0.154D-02 0.530D-02-0.712D-03-0.247D-01-0.788D-01-0.695D-01 Coeff: 0.123D+00 0.469D+00 0.573D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=8.31D-08 MaxDP=7.75D-06 DE=-2.71D-09 OVMax= 3.78D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 9.98D-01 1.70D-01 8.68D-01 5.38D-01 4.76D-01 CP: 5.67D-01 7.81D-01 9.25D-01 1.37D+00 1.90D+00 CP: 1.89D+00 2.47D+00 2.01D+00 1.59D+00 1.13D+00 E= -3494.35540696674 Delta-E= -0.000000000495 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3494.35540696674 IErMin=16 ErrMin= 2.22D-07 ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.87D-11 BMatP= 4.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.901D-06-0.633D-06-0.216D-05 0.192D-04 0.499D-04 0.294D-03 Coeff-Com: 0.693D-03 0.231D-02 0.288D-02-0.168D-02-0.205D-01-0.547D-01 Coeff-Com: -0.379D-01 0.824D-01 0.352D+00 0.674D+00 Coeff: -0.901D-06-0.633D-06-0.216D-05 0.192D-04 0.499D-04 0.294D-03 Coeff: 0.693D-03 0.231D-02 0.288D-02-0.168D-02-0.205D-01-0.547D-01 Coeff: -0.379D-01 0.824D-01 0.352D+00 0.674D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=5.38D-08 MaxDP=5.83D-06 DE=-4.95D-10 OVMax= 2.48D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 6.36D-09 CP: 9.98D-01 1.70D-01 8.68D-01 5.38D-01 4.76D-01 CP: 5.67D-01 7.81D-01 9.26D-01 1.38D+00 1.91D+00 CP: 1.93D+00 2.59D+00 2.16D+00 1.80D+00 1.37D+00 CP: 1.16D+00 E= -3494.35540696705 Delta-E= -0.000000000309 Rises=F Damp=F DIIS: error= 5.31D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3494.35540696705 IErMin=17 ErrMin= 5.31D-08 ErrMax= 5.31D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.36D-12 BMatP= 7.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-06-0.187D-06-0.476D-05-0.110D-04-0.172D-04-0.239D-04 Coeff-Com: 0.401D-04 0.399D-03 0.210D-02 0.606D-02 0.732D-02-0.115D-01 Coeff-Com: -0.506D-01-0.732D-01 0.531D-01 0.425D+00 0.641D+00 Coeff: 0.153D-06-0.187D-06-0.476D-05-0.110D-04-0.172D-04-0.239D-04 Coeff: 0.401D-04 0.399D-03 0.210D-02 0.606D-02 0.732D-02-0.115D-01 Coeff: -0.506D-01-0.732D-01 0.531D-01 0.425D+00 0.641D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=2.50D-06 DE=-3.09D-10 OVMax= 7.93D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 2.26D-09 CP: 9.98D-01 1.70D-01 8.68D-01 5.38D-01 4.76D-01 CP: 5.67D-01 7.81D-01 9.25D-01 1.38D+00 1.92D+00 CP: 1.94D+00 2.62D+00 2.22D+00 1.89D+00 1.52D+00 CP: 1.38D+00 9.74D-01 E= -3494.35540696675 Delta-E= 0.000000000300 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -3494.35540696705 IErMin=18 ErrMin= 1.25D-08 ErrMax= 1.25D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.27D-13 BMatP= 7.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-06 0.249D-07-0.194D-05-0.754D-05-0.149D-04-0.521D-04 Coeff-Com: -0.768D-04-0.127D-03 0.630D-03 0.302D-02 0.656D-02 0.289D-02 Coeff-Com: -0.187D-01-0.512D-01-0.311D-01 0.973D-01 0.287D+00 0.704D+00 Coeff: 0.166D-06 0.249D-07-0.194D-05-0.754D-05-0.149D-04-0.521D-04 Coeff: -0.768D-04-0.127D-03 0.630D-03 0.302D-02 0.656D-02 0.289D-02 Coeff: -0.187D-01-0.512D-01-0.311D-01 0.973D-01 0.287D+00 0.704D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=6.46D-09 MaxDP=9.03D-07 DE= 3.00D-10 OVMax= 2.94D-06 SCF Done: E(RB3LYP) = -3494.35540697 A.U. after 18 cycles NFock= 18 Conv=0.65D-08 -V/T= 2.0062 KE= 3.472744145866D+03 PE=-2.622673186053D+04 EE= 1.022639985503D+04 Leave Link 502 at Thu Oct 23 01:51:10 2014, MaxMem= 1048576000 cpu: 3848.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 01:51:11 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 01:51:11 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 01:52:30 2014, MaxMem= 1048576000 cpu: 634.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.90094746D+00 5.93163829D-01 5.43399558D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039462466 0.028796064 0.014758761 2 6 0.007955065 -0.016373264 0.019978403 3 6 -0.016838420 -0.004128573 -0.006332002 4 6 0.004298728 -0.000110465 0.007701787 5 6 -0.014613062 0.001438537 -0.010291126 6 1 0.004119344 0.002192414 0.012784847 7 1 0.009704604 -0.006225728 -0.001874639 8 1 0.008417425 -0.001742547 -0.004415176 9 1 0.001121625 0.011599878 -0.006985226 10 8 -0.020209845 -0.001324585 0.013505642 11 8 0.015536734 0.003679258 -0.032015984 12 8 0.005987620 0.000152343 -0.008713353 13 1 0.003446306 0.007053575 0.004170318 14 8 0.001834524 -0.016792941 -0.009391245 15 1 -0.010152769 0.002698093 0.010321116 16 6 -0.206643571 -0.044427844 -0.009051381 17 8 0.017731694 0.019902150 0.033865009 18 8 -1.724408950 -0.096485845 1.282575142 19 6 -0.018805972 -0.008680887 -0.004228906 20 1 0.007568811 0.003429037 0.002438066 21 1 0.001622749 0.000707338 0.002510647 22 1 0.002871966 0.004187933 -0.002242026 23 6 -0.004244428 0.002846606 -0.024101970 24 6 0.004753987 -0.002621073 0.014912980 25 6 0.001328532 -0.000618242 0.001015849 26 6 -0.003580531 -0.000907414 -0.001536431 27 6 -0.005140802 0.006645259 -0.011434177 28 1 -0.005169689 -0.000017932 0.007285019 29 1 -0.006494272 0.008763693 -0.001023875 30 1 0.007652641 0.001896540 0.010844492 31 1 0.006336661 0.000381350 0.009047690 32 1 -0.003178543 0.004498343 -0.016077632 33 8 -0.017381659 0.001397695 0.007993748 34 8 0.013015641 -0.018965934 0.009018771 35 8 -0.004603869 0.009174026 -0.001159282 36 1 0.011974252 -0.003670434 -0.000891774 37 8 -0.009061258 0.012265665 0.009975230 38 1 0.002294995 -0.013222359 -0.006666018 39 6 -0.009627565 0.023690062 0.001427172 40 8 0.008442148 -0.028374680 -0.006018435 41 8 0.004984285 -0.009089852 -0.004123947 42 6 0.015883817 0.005833017 -0.000392300 43 6 0.008804794 -0.002585263 0.012012484 44 6 -0.000150024 -0.008176367 -0.001347361 45 6 0.004424840 -0.010386966 -0.008166183 46 6 -0.000060023 0.008610811 -0.015555322 47 1 -0.009715859 -0.004745845 0.006456442 48 1 -0.008329824 0.005850221 0.002997820 49 1 0.007141123 0.011554603 0.006327073 50 1 -0.001771412 -0.004863312 0.010789738 51 1 -0.002186161 0.013922463 -0.017035529 52 8 -0.022861290 -0.007179623 0.003141724 53 8 0.010287424 -0.011805629 -0.006477927 54 8 -0.015009325 0.002719961 0.000056630 55 1 0.013875388 0.005525026 0.000606970 56 8 -0.003797516 -0.002368298 -0.002233061 57 1 0.001242809 0.001700543 0.013857836 58 6 -0.012914130 0.021577239 0.016099688 59 8 0.004375706 -0.010193364 -0.020078824 60 8 -0.002766504 -0.001120026 -0.022844919 61 6 0.004095946 -0.017859005 0.018308731 62 1 -0.000754692 0.004149391 0.000115304 63 1 -0.002605758 0.000023367 -0.000785678 64 1 0.002686363 -0.004536342 0.001060961 65 6 0.005109828 0.001966574 0.003627457 66 6 0.005221705 -0.009413486 0.000773788 67 6 -0.000783233 -0.003030222 -0.005992014 68 6 0.001065556 -0.001157157 0.008232952 69 6 0.005657953 0.002265717 0.010920105 70 1 -0.005290746 -0.002136338 -0.007287677 71 1 0.002830405 -0.005831257 0.012183972 72 1 0.002683653 -0.008787562 -0.008709129 73 1 0.004222659 0.001898636 -0.008686417 74 1 -0.002183547 0.009223127 0.007551573 75 8 -0.016311543 -0.012479731 -0.006197628 76 8 -0.010369615 0.021441519 -0.000635398 77 1 0.013759313 -0.004029252 -0.001907586 78 8 -0.003709213 0.000185157 -0.007913455 79 1 0.008802800 0.004989451 0.010471822 80 8 -0.001332281 0.004729820 0.006368690 81 1 -0.005834003 -0.002734680 -0.011830366 82 6 -0.005391561 -0.041307913 0.013721741 83 8 -0.000854145 0.023820463 -0.009285325 84 8 -0.011882648 0.019432589 -0.006833029 85 6 0.014536632 -0.002662904 0.001370498 86 1 0.003452065 0.004570276 0.000384221 87 1 -0.001390247 -0.000487067 0.001227054 88 1 0.000621974 -0.000608582 0.000333601 89 6 0.003780390 0.014010834 -0.002178405 90 1 -0.000399337 -0.001731894 0.001364987 91 1 -0.001336671 -0.001584877 -0.000668002 92 1 -0.004082077 0.003463599 0.001952708 93 19 1.897202645 0.106723302 -1.306831116 ------------------------------------------------------------------- Cartesian Forces: Max 1.897202645 RMS 0.189503449 Leave Link 716 at Thu Oct 23 01:52:30 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 1.512650858 RMS 0.081088476 Search for a local minimum. Step number 2 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .81088D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.65D-01 DEPred=-4.29D-01 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D-01 9.7074D-01 Trust test= 1.32D+00 RLast= 3.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.26183980 RMS(Int)= 0.01413237 Iteration 2 RMS(Cart)= 0.18412328 RMS(Int)= 0.00420939 Iteration 3 RMS(Cart)= 0.02102077 RMS(Int)= 0.00161802 Iteration 4 RMS(Cart)= 0.00011050 RMS(Int)= 0.00161673 Iteration 5 RMS(Cart)= 0.00000175 RMS(Int)= 0.00161673 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00161673 ITry= 1 IFail=0 DXMaxC= 2.84D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53722 -0.00124 -0.00340 0.00000 -0.00340 2.53383 R2 2.61056 -0.00938 -0.01479 0.00000 -0.01476 2.59580 R3 2.80019 -0.10858 -0.06327 0.00000 -0.05528 2.74491 R4 6.20504 0.13708 0.04139 0.00000 0.03371 6.23875 R5 2.95608 -0.00016 -0.00558 0.00000 -0.00563 2.95045 R6 2.09444 -0.01141 -0.02305 0.00000 -0.02305 2.07139 R7 2.69251 0.01046 0.01737 0.00000 0.01725 2.70975 R8 2.67997 0.01246 0.03450 0.00000 0.03450 2.71448 R9 2.95635 0.00229 -0.00116 0.00000 -0.00103 2.95532 R10 2.09849 -0.01020 -0.02040 0.00000 -0.02040 2.07808 R11 2.64942 0.00942 0.01673 0.00000 0.01673 2.66615 R12 2.85723 0.00744 0.01416 0.00000 0.01415 2.87138 R13 2.10341 -0.00984 -0.01932 0.00000 -0.01932 2.08409 R14 2.67984 0.01519 0.02824 0.00000 0.02824 2.70809 R15 2.06326 -0.00628 -0.01181 0.00000 -0.01181 2.05145 R16 2.68223 -0.00338 -0.00163 0.00000 -0.00163 2.68060 R17 1.82483 0.00847 0.01711 0.00000 0.01711 1.84195 R18 1.80408 0.01433 0.02790 0.00000 0.02790 1.83198 R19 2.56057 0.03157 0.06065 0.00000 0.06065 2.62122 R20 2.45803 -0.62148 -0.00710 0.00000 0.00979 2.46782 R21 4.41514 0.66404 0.27366 0.00000 0.26347 4.67861 R22 2.68776 -0.00515 -0.00940 0.00000 -0.00940 2.67836 R23 2.01004 1.51265 0.34495 0.00000 0.35844 2.36848 R24 2.06591 -0.00193 -0.00419 0.00000 -0.00419 2.06172 R25 2.07595 0.00169 0.00617 0.00000 0.00617 2.08212 R26 2.07878 0.00539 0.01173 0.00000 0.01173 2.09052 R27 2.92935 -0.01614 -0.02504 0.00000 -0.02496 2.90438 R28 2.10375 -0.00850 -0.01713 0.00000 -0.01713 2.08662 R29 2.69645 0.00291 0.00154 0.00000 0.00145 2.69790 R30 2.91039 -0.00300 -0.00874 0.00000 -0.00874 2.90165 R31 2.92591 -0.00958 -0.01345 0.00000 -0.01325 2.91266 R32 2.11053 -0.01108 -0.02029 0.00000 -0.02029 2.09024 R33 2.68258 0.01371 0.02054 0.00000 0.02046 2.70304 R34 2.64199 0.00615 0.01801 0.00000 0.01801 2.66000 R35 2.96470 0.00046 0.00158 0.00000 0.00158 2.96629 R36 2.10350 -0.00949 -0.01868 0.00000 -0.01868 2.08481 R37 2.66835 0.00691 0.01442 0.00000 0.01442 2.68276 R38 2.94896 -0.00440 -0.00950 0.00000 -0.00963 2.93933 R39 2.10822 -0.01058 -0.02103 0.00000 -0.02103 2.08719 R40 2.66691 0.00543 0.01203 0.00000 0.01203 2.67894 R41 2.09954 -0.01047 -0.02207 0.00000 -0.02207 2.07748 R42 2.69460 -0.00730 -0.00949 0.00000 -0.00949 2.68511 R43 1.80908 0.01193 0.02111 0.00000 0.02111 1.83018 R44 1.80566 0.01467 0.02833 0.00000 0.02833 1.83399 R45 2.55019 -0.00595 -0.01482 0.00000 -0.01482 2.53537 R46 2.30811 -0.00774 -0.00719 0.00000 -0.00719 2.30092 R47 2.68492 0.01344 0.02174 0.00000 0.02174 2.70666 R48 2.93449 -0.01700 -0.03392 0.00000 -0.03406 2.90043 R49 2.10665 -0.01159 -0.02350 0.00000 -0.02350 2.08315 R50 2.68680 -0.00451 -0.00444 0.00000 -0.00440 2.68240 R51 2.89180 -0.00285 -0.00925 0.00000 -0.00925 2.88255 R52 2.94831 -0.00061 -0.00466 0.00000 -0.00455 2.94376 R53 2.11854 -0.02152 -0.04819 0.00000 -0.04819 2.07035 R54 2.67711 0.01710 0.03184 0.00000 0.03191 2.70902 R55 2.66720 0.00022 0.00861 0.00000 0.00861 2.67581 R56 2.93292 -0.00517 -0.01198 0.00000 -0.01192 2.92100 R57 2.10345 -0.00969 -0.01896 0.00000 -0.01896 2.08450 R58 2.66845 0.00419 0.00916 0.00000 0.00916 2.67762 R59 2.95224 -0.00455 -0.00414 0.00000 -0.00427 2.94797 R60 2.10305 -0.01132 -0.02347 0.00000 -0.02347 2.07958 R61 2.65786 0.00788 0.01428 0.00000 0.01428 2.67214 R62 2.09949 -0.01153 -0.02395 0.00000 -0.02395 2.07554 R63 2.70028 0.00286 0.01240 0.00000 0.01240 2.71269 R64 1.80598 0.01463 0.02805 0.00000 0.02805 1.83403 R65 1.80966 0.01382 0.02707 0.00000 0.02707 1.83673 R66 2.59119 0.00305 0.01981 0.00000 0.01981 2.61100 R67 2.30215 0.00724 0.00812 0.00000 0.00812 2.31027 R68 2.68247 0.02436 0.04159 0.00000 0.04159 2.72406 R69 2.06992 -0.00303 -0.00316 0.00000 -0.00316 2.06676 R70 2.06773 -0.00269 -0.00347 0.00000 -0.00347 2.06426 R71 2.06965 -0.00092 0.00045 0.00000 0.00045 2.07009 R72 2.93919 -0.00437 0.00862 0.00000 0.00861 2.94780 R73 2.11213 -0.00897 -0.01768 0.00000 -0.01768 2.09445 R74 2.69616 -0.00070 -0.00168 0.00000 -0.00168 2.69448 R75 2.89176 -0.00243 -0.00195 0.00000 -0.00195 2.88981 R76 2.94201 -0.00916 -0.02136 0.00000 -0.02136 2.92065 R77 2.09653 -0.00923 -0.01778 0.00000 -0.01778 2.07875 R78 2.68264 0.01239 0.02415 0.00000 0.02410 2.70674 R79 2.64792 0.00712 0.01515 0.00000 0.01515 2.66307 R80 2.93168 -0.00758 -0.01676 0.00000 -0.01676 2.91492 R81 2.09982 -0.00989 -0.01976 0.00000 -0.01976 2.08006 R82 2.64943 0.00569 0.01065 0.00000 0.01065 2.66008 R83 2.94324 -0.00755 -0.01456 0.00000 -0.01452 2.92873 R84 2.10055 -0.00905 -0.01768 0.00000 -0.01768 2.08287 R85 2.65149 0.00728 0.01250 0.00000 0.01250 2.66399 R86 2.10022 -0.00971 -0.01935 0.00000 -0.01935 2.08086 R87 1.80398 0.01437 0.02741 0.00000 0.02741 1.83140 R88 1.80935 0.01435 0.02781 0.00000 0.02781 1.83715 R89 1.80912 0.01344 0.02636 0.00000 0.02636 1.83548 R90 2.56416 -0.00145 0.00447 0.00000 0.00447 2.56863 R91 2.30426 -0.00153 0.00343 0.00000 0.00343 2.30769 R92 2.67974 0.01606 0.03253 0.00000 0.03253 2.71227 R93 2.06571 -0.00124 -0.00199 0.00000 -0.00199 2.06372 R94 2.06867 -0.00170 -0.00210 0.00000 -0.00210 2.06657 R95 2.07122 -0.00024 0.00011 0.00000 0.00011 2.07132 R96 2.06851 -0.00137 -0.00227 0.00000 -0.00227 2.06623 R97 2.07218 -0.00004 -0.00034 0.00000 -0.00034 2.07183 R98 2.06507 -0.00192 -0.00357 0.00000 -0.00357 2.06151 A1 2.13884 0.02906 0.01035 0.00000 0.00989 2.14873 A2 2.16650 -0.13468 -0.03625 0.00000 -0.03446 2.13205 A3 2.44926 -0.04472 0.00246 0.00000 0.00258 2.45184 A4 1.97756 0.10708 0.02665 0.00000 0.02485 2.00241 A5 1.49226 -0.03650 -0.03775 0.00000 -0.03866 1.45360 A6 1.94973 0.00325 -0.00545 0.00000 -0.00551 1.94422 A7 2.02851 -0.00521 -0.01301 0.00000 -0.01326 2.01525 A8 2.07077 -0.01218 -0.00492 0.00000 -0.00473 2.06604 A9 1.80259 0.00105 0.01059 0.00000 0.01057 1.81316 A10 1.95525 0.00504 0.00895 0.00000 0.00887 1.96411 A11 1.61787 0.01021 0.00759 0.00000 0.00759 1.62547 A12 1.94665 0.01049 0.00759 0.00000 0.00754 1.95420 A13 1.88814 -0.00417 -0.00666 0.00000 -0.00665 1.88148 A14 2.01000 -0.00841 -0.00862 0.00000 -0.00858 2.00143 A15 1.91070 -0.00102 -0.00134 0.00000 -0.00131 1.90939 A16 1.91551 -0.00360 -0.00139 0.00000 -0.00136 1.91415 A17 1.78421 0.00635 0.01051 0.00000 0.01048 1.79469 A18 1.90526 -0.00453 -0.00759 0.00000 -0.00781 1.89744 A19 1.89893 -0.00624 -0.01341 0.00000 -0.01353 1.88540 A20 1.86980 0.00193 0.00421 0.00000 0.00434 1.87414 A21 1.90886 -0.00038 -0.00221 0.00000 -0.00244 1.90642 A22 1.95313 0.00836 0.01665 0.00000 0.01670 1.96984 A23 1.92674 0.00041 0.00162 0.00000 0.00159 1.92832 A24 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2.59702 0.01292 0.02072 0.00000 0.02114 2.61817 D145 1.63363 0.00006 -0.00064 0.00000 -0.00064 1.63300 D146 -0.44472 0.00246 0.00556 0.00000 0.00553 -0.43919 D147 -2.57491 0.00048 0.00115 0.00000 0.00112 -2.57379 D148 -0.40495 0.00313 0.00519 0.00000 0.00518 -0.39977 D149 -2.48331 0.00553 0.01140 0.00000 0.01135 -2.47196 D150 1.66969 0.00355 0.00698 0.00000 0.00693 1.67662 D151 -2.47829 -0.00651 -0.01443 0.00000 -0.01441 -2.49270 D152 1.72653 -0.00411 -0.00823 0.00000 -0.00824 1.71830 D153 -0.40365 -0.00610 -0.01265 0.00000 -0.01266 -0.41630 D154 -0.65286 -0.00611 -0.01229 0.00000 -0.01214 -0.66500 D155 -2.77729 -0.00208 -0.00307 0.00000 -0.00287 -2.78017 D156 1.43699 -0.00693 -0.01683 0.00000 -0.01704 1.41995 D157 -2.76329 0.00166 0.00591 0.00000 0.00576 -2.75753 D158 -0.59575 -0.00473 -0.00981 0.00000 -0.00984 -0.60559 D159 1.36704 0.00431 0.01215 0.00000 0.01233 1.37937 D160 0.99294 0.00523 0.01164 0.00000 0.01146 1.00440 D161 3.10298 0.00037 0.00315 0.00000 0.00302 3.10599 D162 -1.24420 0.00580 0.01301 0.00000 0.01290 -1.23129 D163 3.05341 0.00221 0.00387 0.00000 0.00379 3.05720 D164 -1.11974 -0.00265 -0.00462 0.00000 -0.00465 -1.12438 D165 0.81628 0.00277 0.00524 0.00000 0.00524 0.82152 D166 -1.17042 0.00617 0.01249 0.00000 0.01239 -1.15802 D167 0.93962 0.00131 0.00399 0.00000 0.00395 0.94358 D168 2.87563 0.00674 0.01385 0.00000 0.01384 2.88948 D169 1.14234 -0.00326 -0.00648 0.00000 -0.00648 1.13586 D170 -3.02619 -0.00061 -0.00211 0.00000 -0.00211 -3.02829 D171 -0.96959 -0.00101 -0.00223 0.00000 -0.00223 -0.97181 D172 -2.62312 0.01243 0.02671 0.00000 0.02691 -2.59621 D173 -0.55831 -0.00699 -0.01307 0.00000 -0.01313 -0.57145 D174 1.51178 -0.00118 -0.00343 0.00000 -0.00367 1.50811 D175 1.55809 0.01623 0.03509 0.00000 0.03530 1.59339 D176 -2.66028 -0.00319 -0.00470 0.00000 -0.00475 -2.66503 D177 -0.59019 0.00263 0.00495 0.00000 0.00472 -0.58547 D178 -0.40873 0.01112 0.02365 0.00000 0.02384 -0.38489 D179 1.65608 -0.00830 -0.01613 0.00000 -0.01621 1.63987 D180 -2.55701 -0.00249 -0.00649 0.00000 -0.00674 -2.56375 D181 1.16899 -0.00295 -0.00339 0.00000 -0.00351 1.16548 D182 -1.04112 0.00167 0.00320 0.00000 0.00335 -1.03776 D183 -3.09468 0.00006 -0.00079 0.00000 -0.00083 -3.09551 D184 1.59915 0.00582 0.02996 0.00000 0.03013 1.62929 D185 -2.65249 0.00617 0.02635 0.00000 0.02618 -2.62631 D186 -0.57537 0.00220 0.00951 0.00000 0.00950 -0.56586 D187 -0.33622 0.00897 0.01743 0.00000 0.01780 -0.31842 D188 2.86022 0.00068 0.00384 0.00000 0.00346 2.86368 D189 -0.66659 0.00070 0.00228 0.00000 0.00223 -0.66436 D190 1.49520 -0.00231 -0.00539 0.00000 -0.00547 1.48973 D191 -2.73948 -0.00029 -0.00096 0.00000 -0.00083 -2.74030 D192 3.02375 -0.00230 -0.01614 0.00000 -0.01625 3.00751 D193 1.00617 -0.00045 -0.00100 0.00000 -0.00106 1.00511 D194 -1.07355 0.00014 0.00215 0.00000 0.00217 -1.07138 D195 0.93333 -0.00098 -0.01177 0.00000 -0.01179 0.92155 D196 -1.08425 0.00088 0.00337 0.00000 0.00340 -1.08085 D197 3.11921 0.00146 0.00653 0.00000 0.00663 3.12584 D198 -1.19593 -0.00239 -0.01710 0.00000 -0.01722 -1.21315 D199 3.06967 -0.00054 -0.00196 0.00000 -0.00204 3.06764 D200 0.98995 0.00004 0.00120 0.00000 0.00120 0.99115 D201 1.02002 0.00016 -0.00463 0.00000 -0.00473 1.01530 D202 -1.04147 0.00252 0.00642 0.00000 0.00632 -1.03516 D203 -3.03792 0.00515 0.03108 0.00000 0.03094 -3.00698 D204 -2.96735 -0.00076 -0.00199 0.00000 -0.00204 -2.96939 D205 0.11680 0.00031 -0.00138 0.00000 -0.00134 0.11546 D206 -0.89601 -0.00112 0.00058 0.00000 0.00034 -0.89567 D207 2.18815 -0.00004 0.00119 0.00000 0.00104 2.18918 D208 1.14269 -0.00277 -0.01124 0.00000 -0.01108 1.13161 D209 -2.05634 -0.00169 -0.01062 0.00000 -0.01038 -2.06672 D210 2.82106 0.00131 0.00308 0.00000 0.00300 2.82406 D211 0.70098 0.00481 0.01086 0.00000 0.01078 0.71176 D212 -1.24440 0.00160 0.00345 0.00000 0.00336 -1.24104 D213 0.81604 0.00160 0.00179 0.00000 0.00185 0.81788 D214 -1.30404 0.00511 0.00957 0.00000 0.00963 -1.29441 D215 3.03377 0.00190 0.00216 0.00000 0.00221 3.03597 D216 -1.25594 -0.00762 -0.01821 0.00000 -0.01818 -1.27412 D217 2.90716 -0.00411 -0.01043 0.00000 -0.01039 2.89677 D218 0.96179 -0.00732 -0.01784 0.00000 -0.01782 0.94397 D219 -0.87483 -0.00090 0.00043 0.00000 0.00041 -0.87442 D220 -2.97995 -0.00006 0.00092 0.00000 0.00110 -2.97885 D221 1.22361 -0.00730 -0.01475 0.00000 -0.01498 1.20863 D222 -2.65529 0.00175 0.00570 0.00000 0.00535 -2.64993 D223 -0.46857 -0.00738 -0.01663 0.00000 -0.01665 -0.48522 D224 1.46863 0.00439 0.00841 0.00000 0.00878 1.47741 D225 -0.91662 -0.00236 -0.00938 0.00000 -0.00934 -0.92596 D226 1.19010 -0.00360 -0.00968 0.00000 -0.00967 1.18043 D227 -3.10632 -0.00052 -0.00281 0.00000 -0.00279 -3.10911 D228 1.18620 -0.00295 -0.00970 0.00000 -0.00968 1.17652 D229 -2.99027 -0.00418 -0.01000 0.00000 -0.01001 -3.00028 D230 -1.00350 -0.00111 -0.00313 0.00000 -0.00313 -1.00663 D231 -3.11209 0.00088 -0.00067 0.00000 -0.00066 -3.11276 D232 -1.00538 -0.00035 -0.00097 0.00000 -0.00099 -1.00637 D233 0.98139 0.00272 0.00590 0.00000 0.00589 0.98728 D234 -1.22075 0.00118 0.00337 0.00000 0.00337 -1.21738 D235 0.97095 0.00251 0.00434 0.00000 0.00429 0.97524 D236 3.04275 0.00055 0.00045 0.00000 0.00050 3.04325 D237 -1.08865 -0.00247 -0.01023 0.00000 -0.01022 -1.09887 D238 1.03783 -0.00132 0.00212 0.00000 0.00211 1.03993 D239 3.11035 0.00048 0.00373 0.00000 0.00365 3.11400 D240 3.07144 0.00027 -0.00540 0.00000 -0.00538 3.06605 D241 -1.08528 0.00143 0.00695 0.00000 0.00695 -1.07833 D242 0.98725 0.00322 0.00856 0.00000 0.00849 0.99574 D243 1.11424 -0.00420 -0.01496 0.00000 -0.01494 1.09931 D244 -3.04247 -0.00304 -0.00261 0.00000 -0.00261 -3.04508 D245 -0.96995 -0.00125 -0.00100 0.00000 -0.00106 -0.97101 D246 0.92863 0.00004 0.00026 0.00000 0.00030 0.92893 D247 -1.23625 -0.00005 0.00113 0.00000 0.00109 -1.23516 D248 3.00892 -0.00134 -0.00275 0.00000 -0.00276 3.00617 D249 0.01262 -0.00066 -0.00248 0.00000 -0.00263 0.00999 D250 -3.07965 -0.00033 -0.00097 0.00000 -0.00082 -3.08048 D251 3.09893 -0.00033 -0.00052 0.00000 -0.00050 3.09843 D252 -1.12229 0.00178 0.00428 0.00000 0.00428 -1.11801 D253 1.03990 -0.00113 -0.00302 0.00000 -0.00304 1.03686 Item Value Threshold Converged? Maximum Force 1.512651 0.000450 NO RMS Force 0.081088 0.000300 NO Maximum Displacement 2.836939 0.001800 NO RMS Displacement 0.462209 0.001200 NO Predicted change in Energy=-4.206039D-01 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:52:31 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.226294 0.143513 1.170301 2 6 0 -5.523099 -1.474417 -0.539364 3 6 0 -6.917841 -0.829710 -0.816391 4 6 0 -7.537848 -0.199876 0.473818 5 6 0 -6.474386 0.633538 1.168988 6 1 0 -7.584005 -1.618971 -1.193978 7 1 0 -8.370251 0.455540 0.167514 8 1 0 -6.722847 1.606225 1.582059 9 1 0 -5.590530 -2.567344 -0.489661 10 8 0 -4.911923 -1.110348 0.705666 11 8 0 -4.398413 -1.026842 -1.312744 12 8 0 -6.931448 0.118136 -1.861351 13 1 0 -6.224555 0.774587 -1.721907 14 8 0 -8.020543 -1.276982 1.286531 15 1 0 -8.639336 -0.906546 1.934368 16 6 0 -4.096534 0.906907 1.671051 17 8 0 -4.230249 1.557447 2.888808 18 8 0 -2.937149 1.031475 1.083068 19 6 0 -3.156396 2.325790 3.403884 20 1 0 -3.536003 2.702086 4.354997 21 1 0 -2.260791 1.710494 3.586323 22 1 0 -2.912479 3.173584 2.736390 23 6 0 -3.056390 0.155882 -2.751368 24 6 0 -1.692251 -1.495414 -1.579205 25 6 0 -1.895676 -2.469859 -2.755949 26 6 0 -3.387866 -2.303679 -3.213865 27 6 0 -4.063218 -1.003776 -2.690889 28 1 0 -2.753147 0.323240 -3.799833 29 1 0 -1.719533 -3.492010 -2.380037 30 1 0 -3.426578 -2.238561 -4.315758 31 1 0 -4.923462 -0.785789 -3.339765 32 1 0 -2.367431 -1.844225 -0.775500 33 8 0 -1.886717 -0.138403 -1.987502 34 8 0 -0.517651 -1.367533 -0.814139 35 8 0 -1.093581 -2.220346 -3.900419 36 1 0 -0.195413 -2.538309 -3.726733 37 8 0 -4.163109 -3.406039 -2.774000 38 1 0 -3.913297 -4.175865 -3.309582 39 6 0 -3.546242 1.506228 -2.208847 40 8 0 -2.534049 2.386672 -2.190505 41 8 0 -4.657281 1.811876 -1.815519 42 6 0 1.249684 -0.039180 -0.133447 43 6 0 3.342472 -1.146869 0.226977 44 6 0 3.215434 -1.669284 -1.235072 45 6 0 1.764974 -2.123696 -1.516057 46 6 0 0.764049 -0.953432 -1.266600 47 1 0 1.818754 0.797498 -0.570849 48 1 0 3.891148 -2.535515 -1.334143 49 1 0 1.693191 -2.453054 -2.563626 50 1 0 0.688491 -0.356018 -2.185137 51 1 0 3.669620 -1.936564 0.912292 52 8 0 2.095342 -0.713719 0.785650 53 8 0 4.233532 -0.046493 0.213592 54 8 0 3.516524 -0.700793 -2.224551 55 1 0 4.455890 -0.473405 -2.136170 56 8 0 1.448862 -3.311662 -0.817271 57 1 0 1.442053 -3.121547 0.135885 58 6 0 0.040930 0.536069 0.597841 59 8 0 -0.449731 -0.032681 1.757506 60 8 0 -0.522848 1.551838 0.217077 61 6 0 -0.136897 -1.381404 2.158793 62 1 0 -0.095857 -2.071201 1.311066 63 1 0 0.805523 -1.417463 2.709963 64 1 0 -0.955616 -1.668752 2.827474 65 6 0 6.340056 -0.255090 1.611721 66 6 0 7.339799 1.332309 0.096805 67 6 0 6.023933 2.136729 -0.003702 68 6 0 5.123100 1.881906 1.222225 69 6 0 4.919670 0.356803 1.408248 70 1 0 6.780662 0.258512 2.489495 71 1 0 5.495492 1.841010 -0.922878 72 1 0 5.579046 2.304813 2.132237 73 1 0 4.300509 0.165454 2.298500 74 1 0 7.837737 1.242646 -0.879962 75 8 0 7.158574 -0.040219 0.464143 76 8 0 8.135289 1.950858 1.081968 77 1 0 9.068260 1.789177 0.875468 78 8 0 6.296456 3.498796 -0.231714 79 1 0 6.688758 3.872461 0.575507 80 8 0 3.891362 2.564115 1.153483 81 1 0 3.469008 2.343267 0.307167 82 6 0 6.452786 -1.748420 1.921204 83 8 0 7.661045 -2.243887 2.298319 84 8 0 5.530666 -2.549006 1.915557 85 6 0 8.815010 -1.399373 2.421472 86 1 0 9.602150 -2.067704 2.776959 87 1 0 9.105670 -0.967198 1.459877 88 1 0 8.657883 -0.599695 3.154449 89 6 0 -2.782043 3.695885 -1.665195 90 1 0 -3.498034 4.240079 -2.287082 91 1 0 -3.151554 3.660930 -0.633564 92 1 0 -1.803339 4.176705 -1.697111 93 19 0 -2.198752 0.883234 0.081235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1116483 0.0262214 0.0249773 Leave Link 202 at Thu Oct 23 01:52:31 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9224.2436660898 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 01:52:31 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 737 744 751 751 770 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 01:52:34 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 01:52:34 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.012375 -0.029669 -0.054895 Rot= 0.999993 0.002303 0.002818 0.000412 Ang= 0.42 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3494.76693761287 Leave Link 401 at Thu Oct 23 01:52:53 2014, MaxMem= 1048576000 cpu: 152.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3494.05946736997 DIIS: error= 1.03D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3494.05946736997 IErMin= 1 ErrMin= 1.03D-02 ErrMax= 1.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-01 BMatP= 6.14D-01 IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.22D-03 MaxDP=2.18D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.20D-03 CP: 9.80D-01 E= -3493.65171278554 Delta-E= 0.407754584434 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.66D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3494.05946736997 IErMin= 1 ErrMin= 1.03D-02 ErrMax= 1.66D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D+00 BMatP= 6.14D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.721D+00 0.279D+00 Coeff: 0.721D+00 0.279D+00 Gap= -0.079 Goal= None Shift= 0.000 RMSDP=2.98D-03 MaxDP=3.89D-01 DE= 4.08D-01 OVMax= 9.30D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.86D-03 CP: 9.88D-01 3.70D-01 E= -3494.26148930220 Delta-E= -0.609776516656 Rises=F Damp=F DIIS: error= 1.43D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3494.26148930220 IErMin= 1 ErrMin= 1.03D-02 ErrMax= 1.43D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.99D-01 BMatP= 6.14D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D+00 0.303D+00 0.527D+00 Coeff: 0.170D+00 0.303D+00 0.527D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=2.82D-03 MaxDP=4.91D-01 DE=-6.10D-01 OVMax= 9.63D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.15D-03 CP: 9.82D-01 6.74D-01 1.32D-01 E= -3494.46299561790 Delta-E= -0.201506315707 Rises=F Damp=F DIIS: error= 1.26D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3494.46299561790 IErMin= 1 ErrMin= 1.03D-02 ErrMax= 1.26D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.87D-01 BMatP= 5.99D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.618D-01 0.192D+00 0.408D+00 0.338D+00 Coeff: 0.618D-01 0.192D+00 0.408D+00 0.338D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=2.45D-03 MaxDP=3.74D-01 DE=-2.02D-01 OVMax= 9.34D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 9.27D-04 CP: 9.82D-01 5.79D-01 8.25D-01 6.39D-02 E= -3494.75506374010 Delta-E= -0.292068122193 Rises=F Damp=F DIIS: error= 5.66D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3494.75506374010 IErMin= 5 ErrMin= 5.66D-03 ErrMax= 5.66D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-01 BMatP= 3.87D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-01 0.707D-01 0.129D+00 0.312D+00 0.472D+00 Coeff: 0.156D-01 0.707D-01 0.129D+00 0.312D+00 0.472D+00 Gap= 0.001 Goal= None Shift= 0.000 RMSDP=1.73D-03 MaxDP=2.55D-01 DE=-2.92D-01 OVMax= 6.70D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 7.30D-04 CP: 9.83D-01 6.90D-01 3.38D-01 5.67D-01 6.15D-01 E= -3494.83014755277 Delta-E= -0.075083812675 Rises=F Damp=F DIIS: error= 3.84D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3494.83014755277 IErMin= 6 ErrMin= 3.84D-03 ErrMax= 3.84D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.33D-02 BMatP= 1.06D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.549D-02-0.817D-02-0.218D-01 0.648D-01 0.436D+00 0.523D+00 Coeff: 0.549D-02-0.817D-02-0.218D-01 0.648D-01 0.436D+00 0.523D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=8.85D-04 MaxDP=1.39D-01 DE=-7.51D-02 OVMax= 3.40D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 1.97D-04 CP: 9.83D-01 6.47D-01 5.88D-01 3.47D-01 1.01D+00 CP: 7.66D-01 E= -3494.87428699280 Delta-E= -0.044139440028 Rises=F Damp=F DIIS: error= 1.34D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3494.87428699280 IErMin= 7 ErrMin= 1.34D-03 ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.30D-03 BMatP= 4.33D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.130D-01-0.388D-01-0.340D-01 0.134D+00 0.373D+00 Coeff-Com: 0.579D+00 Coeff: 0.240D-03-0.130D-01-0.388D-01-0.340D-01 0.134D+00 0.373D+00 Coeff: 0.579D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.13D-04 MaxDP=2.74D-02 DE=-4.41D-02 OVMax= 7.93D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 9.76D-05 CP: 9.83D-01 6.56D-01 5.32D-01 3.99D-01 9.73D-01 CP: 8.49D-01 7.70D-01 E= -3494.87985531531 Delta-E= -0.005568322513 Rises=F Damp=F DIIS: error= 5.52D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3494.87985531531 IErMin= 8 ErrMin= 5.52D-04 ErrMax= 5.52D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-03 BMatP= 7.30D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-03-0.359D-02-0.129D-01-0.258D-01 0.170D-01 0.155D+00 Coeff-Com: 0.373D+00 0.496D+00 Coeff: 0.227D-03-0.359D-02-0.129D-01-0.258D-01 0.170D-01 0.155D+00 Coeff: 0.373D+00 0.496D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=7.08D-05 MaxDP=4.58D-03 DE=-5.57D-03 OVMax= 2.53D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 4.13D-05 CP: 9.83D-01 6.58D-01 5.35D-01 3.90D-01 9.67D-01 CP: 8.60D-01 7.46D-01 4.39D-01 E= -3494.88079277237 Delta-E= -0.000937457062 Rises=F Damp=F DIIS: error= 2.20D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3494.88079277237 IErMin= 9 ErrMin= 2.20D-04 ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-04 BMatP= 1.28D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-03-0.104D-02-0.453D-02-0.102D-01-0.115D-02 0.548D-01 Coeff-Com: 0.174D+00 0.317D+00 0.471D+00 Coeff: 0.283D-03-0.104D-02-0.453D-02-0.102D-01-0.115D-02 0.548D-01 Coeff: 0.174D+00 0.317D+00 0.471D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.54D-05 MaxDP=2.31D-03 DE=-9.37D-04 OVMax= 1.42D-02 Cycle 10 Pass 1 IDiag 1: RMSU= 1.76D-05 CP: 9.83D-01 6.57D-01 5.33D-01 3.93D-01 9.73D-01 CP: 8.55D-01 7.88D-01 6.35D-01 5.08D-01 E= -3494.88095282269 Delta-E= -0.000160050315 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3494.88095282269 IErMin=10 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.29D-05 BMatP= 1.76D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.675D-04 0.432D-04-0.573D-03-0.335D-02-0.241D-02 0.141D-01 Coeff-Com: 0.630D-01 0.134D+00 0.309D+00 0.486D+00 Coeff: 0.675D-04 0.432D-04-0.573D-03-0.335D-02-0.241D-02 0.141D-01 Coeff: 0.630D-01 0.134D+00 0.309D+00 0.486D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.01D-03 DE=-1.60D-04 OVMax= 3.74D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 4.33D-06 CP: 9.83D-01 6.57D-01 5.35D-01 3.91D-01 9.73D-01 CP: 8.54D-01 7.85D-01 6.12D-01 6.35D-01 8.05D-01 E= -3494.88097509615 Delta-E= -0.000022273465 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3494.88097509615 IErMin=11 ErrMin= 2.47D-05 ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.33D-06 BMatP= 2.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-05 0.136D-03 0.238D-03-0.408D-03-0.133D-02-0.557D-03 Coeff-Com: 0.109D-01 0.297D-01 0.131D+00 0.284D+00 0.546D+00 Coeff: -0.254D-05 0.136D-03 0.238D-03-0.408D-03-0.133D-02-0.557D-03 Coeff: 0.109D-01 0.297D-01 0.131D+00 0.284D+00 0.546D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.04D-06 MaxDP=2.28D-04 DE=-2.23D-05 OVMax= 1.03D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 9.83D-01 6.57D-01 5.35D-01 3.91D-01 9.73D-01 CP: 8.53D-01 7.89D-01 6.27D-01 6.45D-01 8.80D-01 CP: 7.94D-01 E= -3494.88097693366 Delta-E= -0.000001837501 Rises=F Damp=F DIIS: error= 8.71D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3494.88097693366 IErMin=12 ErrMin= 8.71D-06 ErrMax= 8.71D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.17D-07 BMatP= 2.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-04 0.674D-04 0.253D-03 0.342D-03-0.618D-03-0.282D-02 Coeff-Com: -0.452D-02-0.616D-02 0.319D-01 0.770D-01 0.330D+00 0.574D+00 Coeff: 0.130D-04 0.674D-04 0.253D-03 0.342D-03-0.618D-03-0.282D-02 Coeff: -0.452D-02-0.616D-02 0.319D-01 0.770D-01 0.330D+00 0.574D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=9.64D-05 DE=-1.84D-06 OVMax= 3.82D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 6.93D-07 CP: 9.83D-01 6.57D-01 5.35D-01 3.91D-01 9.74D-01 CP: 8.53D-01 7.89D-01 6.26D-01 6.65D-01 8.94D-01 CP: 8.82D-01 9.00D-01 E= -3494.88097729922 Delta-E= -0.000000365568 Rises=F Damp=F DIIS: error= 6.09D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3494.88097729922 IErMin=13 ErrMin= 6.09D-06 ErrMax= 6.09D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.23D-08 BMatP= 4.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.741D-05 0.191D-04 0.730D-04 0.268D-03-0.315D-03-0.125D-02 Coeff-Com: -0.406D-02-0.756D-02 0.200D-02 0.227D-02 0.118D+00 0.323D+00 Coeff-Com: 0.568D+00 Coeff: 0.741D-05 0.191D-04 0.730D-04 0.268D-03-0.315D-03-0.125D-02 Coeff: -0.406D-02-0.756D-02 0.200D-02 0.227D-02 0.118D+00 0.323D+00 Coeff: 0.568D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.86D-07 MaxDP=3.88D-05 DE=-3.66D-07 OVMax= 1.51D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 2.53D-07 CP: 9.83D-01 6.57D-01 5.35D-01 3.91D-01 9.74D-01 CP: 8.53D-01 7.90D-01 6.27D-01 6.70D-01 9.05D-01 CP: 9.10D-01 9.72D-01 8.68D-01 E= -3494.88097733611 Delta-E= -0.000000036891 Rises=F Damp=F DIIS: error= 4.18D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3494.88097733611 IErMin=14 ErrMin= 4.18D-06 ErrMax= 4.18D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.33D-08 BMatP= 9.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-05 0.281D-05-0.160D-04 0.117D-03-0.242D-03-0.722D-04 Coeff-Com: -0.166D-02-0.317D-02-0.168D-02-0.662D-02 0.294D-01 0.111D+00 Coeff-Com: 0.351D+00 0.522D+00 Coeff: 0.162D-05 0.281D-05-0.160D-04 0.117D-03-0.242D-03-0.722D-04 Coeff: -0.166D-02-0.317D-02-0.168D-02-0.662D-02 0.294D-01 0.111D+00 Coeff: 0.351D+00 0.522D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=2.16D-05 DE=-3.69D-08 OVMax= 6.13D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 9.83D-01 6.57D-01 5.35D-01 3.91D-01 9.74D-01 CP: 8.53D-01 7.90D-01 6.28D-01 6.71D-01 9.08D-01 CP: 9.21D-01 9.93D-01 9.29D-01 7.82D-01 E= -3494.88097736546 Delta-E= -0.000000029348 Rises=F Damp=F DIIS: error= 3.25D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3494.88097736546 IErMin=15 ErrMin= 3.25D-06 ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.45D-08 BMatP= 5.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-05-0.223D-05-0.285D-04-0.909D-05-0.205D-03 0.574D-03 Coeff-Com: 0.265D-03 0.751D-03-0.507D-03-0.994D-03-0.143D-01-0.346D-01 Coeff-Com: 0.727D-02 0.225D+00 0.816D+00 Coeff: 0.412D-05-0.223D-05-0.285D-04-0.909D-05-0.205D-03 0.574D-03 Coeff: 0.265D-03 0.751D-03-0.507D-03-0.994D-03-0.143D-01-0.346D-01 Coeff: 0.727D-02 0.225D+00 0.816D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=2.98D-05 DE=-2.93D-08 OVMax= 7.53D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 6.02D-08 CP: 9.83D-01 6.57D-01 5.35D-01 3.91D-01 9.74D-01 CP: 8.53D-01 7.90D-01 6.28D-01 6.72D-01 9.11D-01 CP: 9.26D-01 1.01D+00 9.79D-01 9.05D-01 8.56D-01 E= -3494.88097738497 Delta-E= -0.000000019510 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3494.88097738497 IErMin=16 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.32D-09 BMatP= 2.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-05 0.308D-07-0.873D-05-0.289D-04-0.123D-03 0.423D-03 Coeff-Com: 0.457D-03 0.113D-02 0.249D-03 0.233D-02-0.128D-01-0.409D-01 Coeff-Com: -0.857D-01-0.498D-01 0.465D+00 0.719D+00 Coeff: 0.170D-05 0.308D-07-0.873D-05-0.289D-04-0.123D-03 0.423D-03 Coeff: 0.457D-03 0.113D-02 0.249D-03 0.233D-02-0.128D-01-0.409D-01 Coeff: -0.857D-01-0.498D-01 0.465D+00 0.719D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=2.25D-05 DE=-1.95D-08 OVMax= 4.66D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 3.43D-08 CP: 9.83D-01 6.57D-01 5.35D-01 3.91D-01 9.74D-01 CP: 8.53D-01 7.90D-01 6.28D-01 6.72D-01 9.11D-01 CP: 9.28D-01 1.01D+00 9.98D-01 9.55D-01 1.05D+00 CP: 7.75D-01 E= -3494.88097739014 Delta-E= -0.000000005164 Rises=F Damp=F DIIS: error= 4.87D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3494.88097739014 IErMin=17 ErrMin= 4.87D-07 ErrMax= 4.87D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-09 BMatP= 6.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-06 0.163D-05 0.138D-05-0.141D-04-0.535D-04 0.157D-03 Coeff-Com: 0.197D-03 0.524D-03 0.483D-03 0.249D-02-0.269D-02-0.117D-01 Coeff-Com: -0.490D-01-0.928D-01 0.921D-01 0.456D+00 0.605D+00 Coeff: 0.176D-06 0.163D-05 0.138D-05-0.141D-04-0.535D-04 0.157D-03 Coeff: 0.197D-03 0.524D-03 0.483D-03 0.249D-02-0.269D-02-0.117D-01 Coeff: -0.490D-01-0.928D-01 0.921D-01 0.456D+00 0.605D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.97D-08 MaxDP=6.42D-06 DE=-5.16D-09 OVMax= 1.85D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 9.83D-01 6.57D-01 5.35D-01 3.91D-01 9.74D-01 CP: 8.53D-01 7.90D-01 6.28D-01 6.72D-01 9.12D-01 CP: 9.27D-01 1.01D+00 9.97D-01 9.47D-01 1.08D+00 CP: 9.67D-01 8.07D-01 E= -3494.88097739139 Delta-E= -0.000000001257 Rises=F Damp=F DIIS: error= 2.49D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3494.88097739139 IErMin=18 ErrMin= 2.49D-07 ErrMax= 2.49D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.41D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-06 0.716D-06 0.802D-06-0.325D-05-0.147D-04 0.361D-04 Coeff-Com: 0.519D-04 0.152D-03 0.244D-03 0.124D-02 0.373D-03 0.171D-03 Coeff-Com: -0.160D-01-0.516D-01-0.235D-01 0.146D+00 0.329D+00 0.614D+00 Coeff: -0.118D-06 0.716D-06 0.802D-06-0.325D-05-0.147D-04 0.361D-04 Coeff: 0.519D-04 0.152D-03 0.244D-03 0.124D-02 0.373D-03 0.171D-03 Coeff: -0.160D-01-0.516D-01-0.235D-01 0.146D+00 0.329D+00 0.614D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=2.76D-06 DE=-1.26D-09 OVMax= 6.19D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 5.65D-09 CP: 9.83D-01 6.57D-01 5.35D-01 3.91D-01 9.74D-01 CP: 8.53D-01 7.90D-01 6.28D-01 6.72D-01 9.12D-01 CP: 9.27D-01 1.01D+00 9.94D-01 9.46D-01 1.09D+00 CP: 9.86D-01 9.24D-01 8.58D-01 E= -3494.88097739143 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 7.79D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3494.88097739143 IErMin=19 ErrMin= 7.79D-08 ErrMax= 7.79D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.92D-11 BMatP= 1.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-07 0.152D-06-0.342D-07 0.515D-06-0.700D-06-0.392D-05 Coeff-Com: 0.207D-06 0.119D-04 0.834D-04 0.454D-03 0.800D-03 0.249D-02 Coeff-Com: -0.206D-02-0.193D-01-0.352D-01 0.123D-01 0.106D+00 0.357D+00 Coeff-Com: 0.577D+00 Coeff: -0.412D-07 0.152D-06-0.342D-07 0.515D-06-0.700D-06-0.392D-05 Coeff: 0.207D-06 0.119D-04 0.834D-04 0.454D-03 0.800D-03 0.249D-02 Coeff: -0.206D-02-0.193D-01-0.352D-01 0.123D-01 0.106D+00 0.357D+00 Coeff: 0.577D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.89D-09 MaxDP=1.19D-06 DE=-3.46D-11 OVMax= 3.24D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 2.30D-09 CP: 9.83D-01 6.57D-01 5.35D-01 3.91D-01 9.74D-01 CP: 8.53D-01 7.90D-01 6.28D-01 6.72D-01 9.12D-01 CP: 9.27D-01 1.01D+00 9.93D-01 9.43D-01 1.09D+00 CP: 1.01D+00 9.55D-01 9.76D-01 8.71D-01 E= -3494.88097739116 Delta-E= 0.000000000271 Rises=F Damp=F DIIS: error= 2.29D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3494.88097739143 IErMin=20 ErrMin= 2.29D-08 ErrMax= 2.29D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-12 BMatP= 1.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-07-0.337D-07-0.220D-06 0.734D-06 0.155D-05-0.710D-05 Coeff-Com: -0.572D-05-0.103D-04 0.163D-04 0.124D-03 0.422D-03 0.156D-02 Coeff-Com: 0.981D-03-0.487D-02-0.193D-01-0.141D-01 0.188D-01 0.123D+00 Coeff-Com: 0.346D+00 0.547D+00 Coeff: 0.193D-07-0.337D-07-0.220D-06 0.734D-06 0.155D-05-0.710D-05 Coeff: -0.572D-05-0.103D-04 0.163D-04 0.124D-03 0.422D-03 0.156D-02 Coeff: 0.981D-03-0.487D-02-0.193D-01-0.141D-01 0.188D-01 0.123D+00 Coeff: 0.346D+00 0.547D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.40D-09 MaxDP=3.26D-07 DE= 2.71D-10 OVMax= 7.70D-07 SCF Done: E(RB3LYP) = -3494.88097739 A.U. after 20 cycles NFock= 20 Conv=0.24D-08 -V/T= 2.0063 KE= 3.473047395855D+03 PE=-2.661589730004D+04 EE= 1.042372526070D+04 Leave Link 502 at Thu Oct 23 02:02:50 2014, MaxMem= 1048576000 cpu: 4762.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:02:51 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:02:51 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:04:19 2014, MaxMem= 1048576000 cpu: 697.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.28755859D-01 9.31138723D-01-5.04412179D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025943397 0.023636552 0.014254531 2 6 0.017744923 -0.003580475 0.008139166 3 6 -0.010169142 0.003722257 -0.005762243 4 6 0.001777054 -0.003411028 0.005880293 5 6 -0.022171915 -0.007072964 -0.009199619 6 1 0.002136611 0.000081929 0.008231647 7 1 0.003842329 -0.004113223 -0.003230546 8 1 0.004413827 0.000297145 -0.002081056 9 1 0.001534258 0.003645665 -0.006381664 10 8 -0.017488307 -0.000624817 0.008755594 11 8 0.000790139 0.000756898 -0.016117683 12 8 0.008715426 0.000934330 -0.003559410 13 1 -0.000524163 0.000552878 0.001105246 14 8 0.000370888 -0.001040908 -0.002709409 15 1 0.001145541 -0.000320798 0.001395693 16 6 -0.095618305 -0.021478776 0.077444018 17 8 -0.022956397 0.021601863 -0.037572784 18 8 -0.667532155 0.092296528 1.057002197 19 6 0.005413380 0.002061449 0.001974147 20 1 0.002066596 0.002082440 -0.000357717 21 1 -0.001205033 0.001525990 -0.002687577 22 1 -0.000277607 -0.004105729 0.005268018 23 6 0.000813305 -0.003117956 -0.019095226 24 6 0.011772387 -0.002348083 0.008676380 25 6 0.006680623 0.002924796 -0.003075763 26 6 -0.001684694 -0.006159619 0.002041159 27 6 -0.013614888 0.003172773 -0.003225464 28 1 -0.000427373 -0.000492539 0.002468676 29 1 -0.004705191 0.003025793 -0.000134761 30 1 0.008071421 0.000624267 0.003774369 31 1 -0.000653928 0.000332131 0.005222727 32 1 -0.005588100 0.007426579 -0.010860981 33 8 -0.005738276 -0.013002922 -0.017427358 34 8 -0.000731280 -0.028219760 -0.001393403 35 8 0.000622395 0.005571844 0.003594068 36 1 0.001545566 -0.000722909 -0.000580119 37 8 -0.004480159 0.005002724 0.003112151 38 1 -0.001104861 -0.000003118 0.000472323 39 6 -0.011877567 0.014260977 -0.007960750 40 8 0.003239130 -0.011328974 -0.004814387 41 8 0.002456016 -0.005094194 -0.001381667 42 6 0.012886794 0.010316471 0.001386183 43 6 0.003193898 0.011067617 0.008212447 44 6 0.000129671 -0.002105757 -0.002262272 45 6 -0.001460819 -0.011266424 -0.003414578 46 6 0.005052191 0.007044654 -0.015033270 47 1 -0.005899062 -0.000411829 0.001643233 48 1 -0.004646402 0.000984371 0.000796421 49 1 0.003796949 0.007379831 0.001060488 50 1 -0.002266617 -0.001946047 0.002456118 51 1 0.003034468 0.003774280 -0.003141479 52 8 -0.005490100 -0.009003148 -0.002281151 53 8 0.007619016 -0.012711803 -0.005600828 54 8 -0.001809490 0.002669680 0.001102397 55 1 -0.001122192 0.001772203 0.001949278 56 8 -0.003497350 0.001866552 0.008224019 57 1 0.000885579 -0.000921983 -0.000559092 58 6 0.055990965 -0.007755952 0.039787272 59 8 0.006410728 0.008831091 -0.022683246 60 8 0.202613093 0.070599286 0.006920114 61 6 -0.000602385 -0.010696250 0.010674594 62 1 -0.002403488 0.004776984 0.001522371 63 1 -0.001677971 0.003279126 -0.001369201 64 1 0.000558790 0.001206214 -0.002092074 65 6 -0.001023136 0.001896396 -0.001993171 66 6 0.005006491 -0.010405680 0.007681986 67 6 0.001223387 0.002598738 -0.004933057 68 6 -0.004716668 0.000923055 0.005926693 69 6 0.004481365 -0.001968818 0.006262836 70 1 -0.003710817 0.001552007 -0.003846242 71 1 0.000605918 -0.005815387 0.005895669 72 1 0.004169126 -0.005009308 -0.004007122 73 1 0.000931037 0.000724269 -0.003597297 74 1 -0.000266556 0.006908396 0.003780316 75 8 -0.009467447 0.000070182 -0.009214268 76 8 -0.000152045 0.007869892 -0.004680618 77 1 0.000032060 -0.000213983 0.001061786 78 8 -0.000509049 0.003928441 0.002364894 79 1 0.002026620 -0.001782790 -0.000944828 80 8 -0.004519590 0.001451334 -0.003640851 81 1 0.001857637 -0.000574720 0.000262969 82 6 -0.003968044 -0.026834767 0.008960411 83 8 -0.007144645 0.013642724 -0.006500410 84 8 0.001866792 0.017123447 -0.004716984 85 6 0.007410109 -0.002539456 0.000498372 86 1 -0.000181646 0.001553452 0.000790248 87 1 -0.001967529 -0.001600422 0.001631315 88 1 -0.000092092 -0.001038228 -0.000036278 89 6 0.002487795 0.010851179 -0.000324170 90 1 -0.000437492 -0.001707751 0.000605667 91 1 -0.000792928 -0.001194282 -0.001455528 92 1 -0.002008956 0.001631796 0.000867693 93 19 0.515018167 -0.170087900 -1.083200593 ------------------------------------------------------------------- Cartesian Forces: Max 1.083200593 RMS 0.105744434 Leave Link 716 at Thu Oct 23 02:04:19 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.959171196 RMS 0.109248585 Search for a local minimum. Step number 3 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10925D+00 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00300 0.00309 0.00330 0.00359 Eigenvalues --- 0.00414 0.00461 0.00476 0.00580 0.00676 Eigenvalues --- 0.00683 0.00750 0.00776 0.01055 0.01080 Eigenvalues --- 0.01144 0.01237 0.01241 0.01352 0.01361 Eigenvalues --- 0.01364 0.01399 0.01493 0.01540 0.01551 Eigenvalues --- 0.01564 0.01567 0.01571 0.01579 0.01583 Eigenvalues --- 0.01585 0.01656 0.01677 0.01694 0.01702 Eigenvalues --- 0.01724 0.01729 0.01747 0.02143 0.02164 Eigenvalues --- 0.02278 0.02308 0.02373 0.02499 0.02668 Eigenvalues --- 0.02761 0.02869 0.03059 0.03164 0.03271 Eigenvalues --- 0.03294 0.03516 0.03845 0.04066 0.04126 Eigenvalues --- 0.04264 0.04375 0.04430 0.04503 0.04564 Eigenvalues --- 0.04628 0.04653 0.04662 0.04752 0.04764 Eigenvalues --- 0.04806 0.04829 0.04873 0.05051 0.05087 Eigenvalues --- 0.05131 0.05199 0.05268 0.05371 0.05486 Eigenvalues --- 0.05598 0.05803 0.05880 0.06249 0.06267 Eigenvalues --- 0.06445 0.06643 0.06670 0.06701 0.06723 Eigenvalues --- 0.06759 0.06895 0.06999 0.07077 0.07102 Eigenvalues --- 0.07276 0.07288 0.07365 0.07407 0.07885 Eigenvalues --- 0.08440 0.08747 0.09459 0.09574 0.09903 Eigenvalues --- 0.09982 0.10012 0.10028 0.10045 0.10127 Eigenvalues --- 0.10415 0.10806 0.10823 0.10832 0.10840 Eigenvalues --- 0.10865 0.11123 0.11157 0.11787 0.12611 Eigenvalues --- 0.12736 0.13080 0.14644 0.15274 0.15505 Eigenvalues --- 0.15724 0.15881 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16130 0.16339 Eigenvalues --- 0.16637 0.16975 0.17391 0.17830 0.17918 Eigenvalues --- 0.18208 0.18856 0.19245 0.19332 0.19469 Eigenvalues --- 0.19961 0.19993 0.20255 0.20441 0.20521 Eigenvalues --- 0.21155 0.21297 0.22857 0.23710 0.24724 Eigenvalues --- 0.24984 0.24989 0.24993 0.24996 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25319 0.25468 Eigenvalues --- 0.25496 0.25516 0.25729 0.26092 0.26317 Eigenvalues --- 0.26423 0.26607 0.26765 0.26939 0.27055 Eigenvalues --- 0.28291 0.28863 0.29335 0.29364 0.30378 Eigenvalues --- 0.30565 0.31030 0.31330 0.31372 0.31451 Eigenvalues --- 0.31534 0.31680 0.31751 0.31758 0.31780 Eigenvalues --- 0.31810 0.31862 0.31903 0.31926 0.31943 Eigenvalues --- 0.31977 0.32105 0.32158 0.33831 0.34025 Eigenvalues --- 0.34056 0.34100 0.34127 0.34154 0.34214 Eigenvalues --- 0.34219 0.34230 0.34231 0.34310 0.34377 Eigenvalues --- 0.34393 0.34708 0.39131 0.39407 0.39879 Eigenvalues --- 0.40574 0.40927 0.41578 0.41636 0.41754 Eigenvalues --- 0.42003 0.42294 0.42471 0.43249 0.43897 Eigenvalues --- 0.44000 0.44059 0.44131 0.44159 0.44281 Eigenvalues --- 0.44303 0.44722 0.45177 0.45225 0.45669 Eigenvalues --- 0.45767 0.46041 0.46114 0.46568 0.51698 Eigenvalues --- 0.53801 0.53813 0.54085 0.54707 0.55434 Eigenvalues --- 0.57302 0.57536 0.57587 0.57639 0.57957 Eigenvalues --- 0.58106 0.58225 0.58290 0.70827 0.93985 Eigenvalues --- 0.96084 0.97194 7.48870 RFO step: Lambda=-1.82249395D+00 EMin= 2.29977865D-03 Quartic linear search produced a step of 0.06650. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.31042001 RMS(Int)= 0.01423487 Iteration 2 RMS(Cart)= 0.18462656 RMS(Int)= 0.00267709 Iteration 3 RMS(Cart)= 0.00662184 RMS(Int)= 0.00090200 Iteration 4 RMS(Cart)= 0.00001395 RMS(Int)= 0.00090197 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00090197 ITry= 1 IFail=0 DXMaxC= 3.27D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.30526342 RMS(Int)= 0.01177251 Iteration 2 RMS(Cart)= 0.13915543 RMS(Int)= 0.00144752 Iteration 3 RMS(Cart)= 0.00418260 RMS(Int)= 0.00075890 Iteration 4 RMS(Cart)= 0.00000454 RMS(Int)= 0.00075890 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00075890 ITry= 2 IFail=0 DXMaxC= 2.93D+00 DCOld= 3.27D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53383 -0.06028 -0.00023 -0.00796 -0.00733 2.52650 R2 2.59580 0.03682 -0.00098 0.00023 -0.00070 2.59510 R3 2.74491 -0.07233 -0.00368 -0.02934 -0.02641 2.71850 R4 6.23875 -0.17967 0.00224 -0.00821 -0.00850 6.23024 R5 2.95045 0.06160 -0.00037 0.00733 0.00617 2.95662 R6 2.07139 -0.00402 -0.00153 -0.00575 -0.00671 2.06468 R7 2.70975 -0.04412 0.00115 -0.00082 0.00042 2.71017 R8 2.71448 0.23142 0.00229 0.03715 0.03573 2.75020 R9 2.95532 0.00699 -0.00007 0.00141 0.00116 2.95647 R10 2.07808 -0.00418 -0.00136 -0.00518 -0.00602 2.07206 R11 2.66615 0.00274 0.00111 0.00515 0.00575 2.67189 R12 2.87138 -0.10029 0.00094 -0.01001 -0.00809 2.86330 R13 2.08409 -0.00445 -0.00128 -0.00498 -0.00577 2.07833 R14 2.70809 -0.00023 0.00188 0.00778 0.00888 2.71697 R15 2.05145 -0.00154 -0.00079 -0.00304 -0.00352 2.04792 R16 2.68060 0.07554 -0.00011 0.00854 0.00758 2.68818 R17 1.84195 0.00015 0.00114 0.00527 0.00589 1.84783 R18 1.83198 0.00008 0.00186 0.00892 0.00988 1.84187 R19 2.62122 -0.01680 0.00403 0.01732 0.01962 2.64084 R20 2.46782 -0.27824 0.00065 -0.10151 -0.08398 2.38384 R21 4.67861 0.33538 0.01752 0.16572 0.16297 4.84158 R22 2.67836 0.00692 -0.00063 -0.00168 -0.00214 2.67622 R23 2.36848 0.95917 0.02384 0.38438 0.37445 2.74293 R24 2.06172 -0.00031 -0.00028 -0.00100 -0.00118 2.06054 R25 2.08212 -0.00227 0.00041 0.00093 0.00124 2.08336 R26 2.09052 -0.00639 0.00078 0.00185 0.00245 2.09297 R27 2.90438 0.20970 -0.00166 0.02325 0.01904 2.92343 R28 2.08662 -0.00254 -0.00114 -0.00420 -0.00492 2.08171 R29 2.69790 0.27154 0.00010 0.03474 0.03129 2.72919 R30 2.90165 0.00364 -0.00058 -0.00115 -0.00161 2.90004 R31 2.91266 -0.00883 -0.00088 -0.00373 -0.00429 2.90837 R32 2.09024 -0.00682 -0.00135 -0.00560 -0.00639 2.08385 R33 2.70304 0.03617 0.00136 0.01000 0.01047 2.71350 R34 2.66000 0.23626 0.00120 0.03340 0.03126 2.69126 R35 2.96629 -0.05592 0.00011 -0.00792 -0.00687 2.95942 R36 2.08481 -0.00360 -0.00124 -0.00472 -0.00549 2.07932 R37 2.68276 -0.00035 0.00096 0.00383 0.00441 2.68717 R38 2.93933 -0.04870 -0.00064 -0.00914 -0.00878 2.93055 R39 2.08719 -0.00401 -0.00140 -0.00527 -0.00614 2.08105 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0.00038 -0.00014 -0.00018 -0.00031 -2.96970 D205 0.11546 0.00164 -0.00009 0.00028 0.00017 0.11563 D206 -0.89567 -0.00259 0.00002 -0.00038 -0.00033 -0.89600 D207 2.18918 -0.00132 0.00007 0.00009 0.00014 2.18933 D208 1.13161 0.00118 -0.00074 -0.00044 -0.00113 1.13048 D209 -2.06672 0.00244 -0.00069 0.00002 -0.00065 -2.06738 D210 2.82406 0.00142 0.00020 0.00030 0.00046 2.82452 D211 0.71176 0.00379 0.00072 0.00163 0.00217 0.71393 D212 -1.24104 0.00116 0.00022 0.00067 0.00082 -1.24022 D213 0.81788 0.00247 0.00012 0.00055 0.00062 0.81851 D214 -1.29441 0.00483 0.00064 0.00188 0.00233 -1.29208 D215 3.03597 0.00221 0.00015 0.00092 0.00098 3.03695 D216 -1.27412 -0.00383 -0.00121 -0.00286 -0.00378 -1.27790 D217 2.89677 -0.00146 -0.00069 -0.00153 -0.00207 2.89470 D218 0.94397 -0.00409 -0.00118 -0.00249 -0.00343 0.94054 D219 -0.87442 -0.00298 0.00003 -0.00017 -0.00013 -0.87455 D220 -2.97885 -0.00079 0.00007 -0.00009 0.00000 -2.97885 D221 1.20863 -0.00401 -0.00100 -0.00322 -0.00392 1.20471 D222 -2.64993 0.00029 0.00036 0.00038 0.00067 -2.64926 D223 -0.48522 -0.00456 -0.00111 -0.00270 -0.00354 -0.48876 D224 1.47741 0.00296 0.00058 0.00189 0.00231 1.47973 D225 -0.92596 0.00131 -0.00062 -0.00089 -0.00142 -0.92737 D226 1.18043 -0.00129 -0.00064 -0.00122 -0.00174 1.17869 D227 -3.10911 0.00091 -0.00019 -0.00018 -0.00034 -3.10945 D228 1.17652 -0.00029 -0.00064 -0.00093 -0.00148 1.17504 D229 -3.00028 -0.00289 -0.00067 -0.00127 -0.00181 -3.00209 D230 -1.00663 -0.00069 -0.00021 -0.00022 -0.00041 -1.00704 D231 -3.11276 0.00205 -0.00004 0.00038 0.00030 -3.11246 D232 -1.00637 -0.00055 -0.00007 0.00005 -0.00003 -1.00640 D233 0.98728 0.00165 0.00039 0.00109 0.00137 0.98865 D234 -1.21738 0.00101 0.00022 0.00023 0.00043 -1.21695 D235 0.97524 0.00229 0.00029 0.00109 0.00126 0.97650 D236 3.04325 0.00121 0.00003 0.00014 0.00016 3.04341 D237 -1.09887 0.00148 -0.00068 -0.00076 -0.00136 -1.10023 D238 1.03993 -0.00365 0.00014 -0.00054 -0.00035 1.03958 D239 3.11400 -0.00075 0.00024 0.00014 0.00037 3.11437 D240 3.06605 0.00418 -0.00036 0.00021 -0.00017 3.06589 D241 -1.07833 -0.00094 0.00046 0.00043 0.00085 -1.07748 D242 0.99574 0.00196 0.00056 0.00111 0.00156 0.99730 D243 1.09931 0.00049 -0.00099 -0.00131 -0.00217 1.09714 D244 -3.04508 -0.00463 -0.00017 -0.00109 -0.00116 -3.04623 D245 -0.97101 -0.00174 -0.00007 -0.00041 -0.00044 -0.97145 D246 0.92893 0.00014 0.00002 0.00015 0.00016 0.92909 D247 -1.23516 -0.00005 0.00007 -0.00003 0.00005 -1.23511 D248 3.00617 -0.00058 -0.00018 -0.00045 -0.00059 3.00557 D249 0.00999 0.00044 -0.00017 -0.00018 -0.00035 0.00965 D250 -3.08048 0.00021 -0.00005 0.00009 0.00004 -3.08044 D251 3.09843 -0.00072 -0.00003 -0.00020 -0.00021 3.09822 D252 -1.11801 0.00042 0.00028 0.00055 0.00078 -1.11724 D253 1.03686 -0.00049 -0.00020 -0.00042 -0.00058 1.03628 Item Value Threshold Converged? Maximum Force 0.959171 0.000450 NO RMS Force 0.109249 0.000300 NO Maximum Displacement 2.930392 0.001800 NO RMS Displacement 0.440089 0.001200 NO Predicted change in Energy=-9.670351D-01 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:04:19 2014, MaxMem= 1048576000 cpu: 4.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.837750 0.028249 1.119258 2 6 0 -5.637978 -1.563251 -0.622335 3 6 0 -7.048781 -1.082660 -1.098323 4 6 0 -7.941782 -0.567601 0.078503 5 6 0 -7.115841 0.373120 0.932127 6 1 0 -7.545051 -1.936312 -1.575066 7 1 0 -8.787758 -0.014816 -0.355455 8 1 0 -7.536283 1.300264 1.303701 9 1 0 -5.582535 -2.654142 -0.597460 10 8 0 -5.287226 -1.161010 0.708827 11 8 0 -4.453991 -0.975725 -1.231446 12 8 0 -7.015885 -0.114873 -2.128582 13 1 0 -6.423325 0.620439 -1.874927 14 8 0 -8.410574 -1.719461 0.800028 15 1 0 -9.170432 -1.444758 1.345137 16 6 0 -4.951792 0.925720 1.811429 17 8 0 -5.375264 1.532262 2.997055 18 8 0 -3.771506 1.244375 1.500461 19 6 0 -4.516445 2.431977 3.674217 20 1 0 -5.086699 2.739214 4.551354 21 1 0 -3.583680 1.943644 4.001193 22 1 0 -4.288673 3.317282 3.048899 23 6 0 -3.052741 0.287788 -2.628372 24 6 0 -1.626360 -1.250881 -1.341259 25 6 0 -1.752787 -2.256782 -2.499202 26 6 0 -3.222746 -2.182288 -3.034179 27 6 0 -4.011215 -0.925659 -2.582376 28 1 0 -2.713999 0.432446 -3.666559 29 1 0 -1.547428 -3.259767 -2.095996 30 1 0 -3.195107 -2.140663 -4.134291 31 1 0 -4.842615 -0.774815 -3.280529 32 1 0 -2.308356 -1.591407 -0.544433 33 8 0 -1.880329 0.082248 -1.810454 34 8 0 -0.427615 -1.134989 -0.581135 35 8 0 -0.914676 -1.984734 -3.615272 36 1 0 -0.005268 -2.254754 -3.400866 37 8 0 -3.965015 -3.316715 -2.613064 38 1 0 -3.643844 -4.088877 -3.115831 39 6 0 -3.627207 1.630471 -2.156896 40 8 0 -2.654016 2.550091 -2.135449 41 8 0 -4.765178 1.894380 -1.821071 42 6 0 1.489128 0.145778 0.002867 43 6 0 3.518424 -1.115077 0.277449 44 6 0 3.267685 -1.656965 -1.153368 45 6 0 1.777157 -2.001952 -1.345035 46 6 0 0.863611 -0.761912 -1.081794 47 1 0 2.086020 0.924993 -0.490944 48 1 0 3.864645 -2.574389 -1.263917 49 1 0 1.632937 -2.345995 -2.376587 50 1 0 0.778322 -0.185251 -2.008439 51 1 0 3.820090 -1.906000 0.962233 52 8 0 2.338220 -0.570911 0.887918 53 8 0 4.494318 -0.093036 0.178228 54 8 0 3.587892 -0.735806 -2.183351 55 1 0 4.550548 -0.579566 -2.151837 56 8 0 1.411679 -3.147750 -0.596350 57 1 0 1.465867 -2.934085 0.355408 58 6 0 0.411679 0.844965 0.804196 59 8 0 -0.032464 0.347946 2.016888 60 8 0 -0.054180 1.905770 0.412885 61 6 0 0.179837 -1.022490 2.436209 62 1 0 0.082485 -1.729564 1.608638 63 1 0 1.156257 -1.140436 2.909871 64 1 0 -0.603204 -1.215046 3.177459 65 6 0 6.664804 -0.424066 1.453002 66 6 0 7.683249 1.034818 -0.178292 67 6 0 6.428658 1.931299 -0.225905 68 6 0 5.592284 1.786624 1.059212 69 6 0 5.286047 0.291140 1.314111 70 1 0 7.196320 0.081033 2.280446 71 1 0 5.822023 1.647203 -1.095471 72 1 0 6.135881 2.200664 1.920514 73 1 0 4.713375 0.179172 2.244404 74 1 0 8.108357 0.877262 -1.177438 75 8 0 7.421994 -0.311063 0.250265 76 8 0 8.582041 1.632796 0.731513 77 1 0 9.491962 1.397180 0.475096 78 8 0 6.789654 3.261511 -0.521110 79 1 0 7.263528 3.630995 0.249670 80 8 0 4.411294 2.560424 1.039365 81 1 0 3.918803 2.343761 0.224889 82 6 0 6.688631 -1.910347 1.810290 83 8 0 7.889908 -2.462750 2.126311 84 8 0 5.707788 -2.633468 1.889850 85 6 0 9.103765 -1.686815 2.140485 86 1 0 9.873784 -2.387140 2.469801 87 1 0 9.353076 -1.308505 1.145741 88 1 0 9.045294 -0.853098 2.849573 89 6 0 -2.981705 3.869732 -1.671924 90 1 0 -3.695077 4.355048 -2.342898 91 1 0 -3.393194 3.855132 -0.655925 92 1 0 -2.027495 4.397114 -1.681827 93 19 0 -2.817342 1.144241 0.411251 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1117564 0.0236841 0.0228005 Leave Link 202 at Thu Oct 23 02:04:19 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8960.1511788853 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 02:04:19 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.03D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 763 770 770 776 783 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 02:04:22 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:04:23 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.026233 0.032436 0.042007 Rot= 0.999995 -0.002373 -0.001405 0.001411 Ang= -0.36 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.27952322768 Leave Link 401 at Thu Oct 23 02:04:41 2014, MaxMem= 1048576000 cpu: 146.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3494.98426511879 DIIS: error= 7.35D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3494.98426511879 IErMin= 1 ErrMin= 7.35D-03 ErrMax= 7.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-01 BMatP= 2.71D-01 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.35D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.804 Goal= None Shift= 0.000 GapD= 0.804 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.65D-03 MaxDP=1.77D-01 OVMax= 4.38D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.64D-03 CP: 9.96D-01 E= -3495.42641405962 Delta-E= -0.442148940834 Rises=F Damp=F DIIS: error= 3.49D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3495.42641405962 IErMin= 2 ErrMin= 3.49D-03 ErrMax= 3.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-02 BMatP= 2.71D-01 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.49D-02 Coeff-Com: 0.131D+00 0.869D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.127D+00 0.873D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=9.65D-04 MaxDP=1.25D-01 DE=-4.42D-01 OVMax= 2.49D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 8.76D-04 CP: 9.94D-01 7.54D-01 E= -3495.31250429745 Delta-E= 0.113909762176 Rises=F Damp=F DIIS: error= 8.34D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3495.42641405962 IErMin= 2 ErrMin= 3.49D-03 ErrMax= 8.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-01 BMatP= 5.08D-02 IDIUse=3 WtCom= 9.87D-02 WtEn= 9.01D-01 Coeff-Com: -0.307D-02 0.673D+00 0.330D+00 Coeff-En: 0.000D+00 0.729D+00 0.271D+00 Coeff: -0.303D-03 0.723D+00 0.277D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.21D-04 MaxDP=9.56D-02 DE= 1.14D-01 OVMax= 2.44D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 2.76D-04 CP: 9.93D-01 9.69D-01 5.09D-01 E= -3495.47242284409 Delta-E= -0.159918546638 Rises=F Damp=F DIIS: error= 1.79D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3495.47242284409 IErMin= 4 ErrMin= 1.79D-03 ErrMax= 1.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-03 BMatP= 5.08D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-02 Coeff-Com: -0.263D-01 0.346D+00 0.112D+00 0.567D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.258D-01 0.340D+00 0.110D+00 0.575D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=2.18D-02 DE=-1.60D-01 OVMax= 2.47D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.05D-04 CP: 9.93D-01 1.00D+00 4.56D-01 9.33D-01 E= -3495.47633984565 Delta-E= -0.003917001566 Rises=F Damp=F DIIS: error= 8.66D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3495.47633984565 IErMin= 5 ErrMin= 8.66D-04 ErrMax= 8.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-03 BMatP= 6.47D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.66D-03 Coeff-Com: -0.962D-02 0.108D+00 0.191D-01 0.393D+00 0.490D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.218D+00 0.782D+00 Coeff: -0.954D-02 0.107D+00 0.189D-01 0.391D+00 0.492D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=7.81D-05 MaxDP=7.89D-03 DE=-3.92D-03 OVMax= 2.51D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 5.04D-05 CP: 9.93D-01 1.02D+00 4.21D-01 1.02D+00 6.45D-01 E= -3495.47796299011 Delta-E= -0.001623144453 Rises=F Damp=F DIIS: error= 3.42D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3495.47796299011 IErMin= 6 ErrMin= 3.42D-04 ErrMax= 3.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-04 BMatP= 2.06D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.42D-03 Coeff-Com: -0.269D-02 0.149D-01-0.298D-02 0.156D+00 0.321D+00 0.514D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.529D-01 0.947D+00 Coeff: -0.268D-02 0.149D-01-0.297D-02 0.155D+00 0.320D+00 0.516D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=2.33D-03 DE=-1.62D-03 OVMax= 8.11D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 9.93D-01 1.03D+00 4.18D-01 1.07D+00 7.16D-01 CP: 9.61D-01 E= -3495.47819524629 Delta-E= -0.000232256189 Rises=F Damp=F DIIS: error= 8.32D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3495.47819524629 IErMin= 7 ErrMin= 8.32D-05 ErrMax= 8.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-05 BMatP= 2.58D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.160D-01-0.295D-02 0.740D-02 0.103D+00 0.254D+00 Coeff-Com: 0.655D+00 Coeff: 0.230D-03-0.160D-01-0.295D-02 0.740D-02 0.103D+00 0.254D+00 Coeff: 0.655D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=1.29D-03 DE=-2.32D-04 OVMax= 6.41D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 6.23D-06 CP: 9.93D-01 1.03D+00 4.18D-01 1.10D+00 7.65D-01 CP: 1.09D+00 1.03D+00 E= -3495.47823175846 Delta-E= -0.000036512163 Rises=F Damp=F DIIS: error= 4.53D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3495.47823175846 IErMin= 8 ErrMin= 4.53D-05 ErrMax= 4.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-06 BMatP= 2.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.884D-03-0.151D-01 0.731D-03-0.396D-01-0.173D-01-0.235D-02 Coeff-Com: 0.354D+00 0.719D+00 Coeff: 0.884D-03-0.151D-01 0.731D-03-0.396D-01-0.173D-01-0.235D-02 Coeff: 0.354D+00 0.719D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=8.92D-04 DE=-3.65D-05 OVMax= 4.33D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.12D-06 CP: 9.93D-01 1.03D+00 4.18D-01 1.13D+00 8.00D-01 CP: 1.17D+00 1.18D+00 9.79D-01 E= -3495.47824313925 Delta-E= -0.000011380795 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3495.47824313925 IErMin= 9 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-07 BMatP= 7.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-03-0.486D-02 0.113D-02-0.180D-01-0.185D-01-0.396D-01 Coeff-Com: 0.504D-01 0.315D+00 0.714D+00 Coeff: 0.364D-03-0.486D-02 0.113D-02-0.180D-01-0.185D-01-0.396D-01 Coeff: 0.504D-01 0.315D+00 0.714D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=2.82D-04 DE=-1.14D-05 OVMax= 1.44D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 9.93D-01 1.03D+00 4.18D-01 1.13D+00 8.08D-01 CP: 1.20D+00 1.23D+00 1.11D+00 9.62D-01 E= -3495.47824417961 Delta-E= -0.000001040358 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3495.47824417961 IErMin=10 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 8.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.940D-04-0.663D-03 0.675D-03-0.454D-02-0.731D-02-0.241D-01 Coeff-Com: -0.270D-01 0.769D-01 0.454D+00 0.532D+00 Coeff: 0.940D-04-0.663D-03 0.675D-03-0.454D-02-0.731D-02-0.241D-01 Coeff: -0.270D-01 0.769D-01 0.454D+00 0.532D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=8.50D-05 DE=-1.04D-06 OVMax= 3.64D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.55D-07 CP: 9.93D-01 1.03D+00 4.18D-01 1.13D+00 8.10D-01 CP: 1.20D+00 1.25D+00 1.14D+00 1.04D+00 6.87D-01 E= -3495.47824440572 Delta-E= -0.000000226106 Rises=F Damp=F DIIS: error= 3.83D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3495.47824440572 IErMin=11 ErrMin= 3.83D-06 ErrMax= 3.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-08 BMatP= 2.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-05 0.231D-03 0.239D-03-0.274D-03-0.181D-02-0.927D-02 Coeff-Com: -0.247D-01-0.192D-02 0.175D+00 0.331D+00 0.531D+00 Coeff: 0.395D-05 0.231D-03 0.239D-03-0.274D-03-0.181D-02-0.927D-02 Coeff: -0.247D-01-0.192D-02 0.175D+00 0.331D+00 0.531D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=2.85D-05 DE=-2.26D-07 OVMax= 9.64D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 9.93D-01 1.03D+00 4.18D-01 1.14D+00 8.11D-01 CP: 1.21D+00 1.25D+00 1.15D+00 1.06D+00 7.58D-01 CP: 6.87D-01 E= -3495.47824443545 Delta-E= -0.000000029737 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3495.47824443545 IErMin=12 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-09 BMatP= 3.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.901D-05 0.183D-03 0.424D-04 0.404D-03 0.175D-04-0.179D-02 Coeff-Com: -0.933D-02-0.105D-01 0.403D-01 0.113D+00 0.299D+00 0.569D+00 Coeff: -0.901D-05 0.183D-03 0.424D-04 0.404D-03 0.175D-04-0.179D-02 Coeff: -0.933D-02-0.105D-01 0.403D-01 0.113D+00 0.299D+00 0.569D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.52D-08 MaxDP=8.77D-06 DE=-2.97D-08 OVMax= 1.10D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 4.94D-08 CP: 9.93D-01 1.03D+00 4.18D-01 1.14D+00 8.11D-01 CP: 1.21D+00 1.25D+00 1.15D+00 1.07D+00 7.72D-01 CP: 7.52D-01 7.70D-01 E= -3495.47824443870 Delta-E= -0.000000003241 Rises=F Damp=F DIIS: error= 3.22D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3495.47824443870 IErMin=13 ErrMin= 3.22D-07 ErrMax= 3.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-10 BMatP= 3.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-05 0.792D-04 0.383D-05 0.257D-03 0.217D-03-0.567D-04 Coeff-Com: -0.260D-02-0.552D-02 0.713D-02 0.333D-01 0.126D+00 0.332D+00 Coeff-Com: 0.509D+00 Coeff: -0.463D-05 0.792D-04 0.383D-05 0.257D-03 0.217D-03-0.567D-04 Coeff: -0.260D-02-0.552D-02 0.713D-02 0.333D-01 0.126D+00 0.332D+00 Coeff: 0.509D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=2.81D-06 DE=-3.24D-09 OVMax= 4.49D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 9.93D-01 1.03D+00 4.18D-01 1.14D+00 8.11D-01 CP: 1.21D+00 1.25D+00 1.15D+00 1.07D+00 7.72D-01 CP: 7.59D-01 7.89D-01 7.04D-01 E= -3495.47824443900 Delta-E= -0.000000000307 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3495.47824443900 IErMin=14 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-11 BMatP= 4.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-05 0.139D-04-0.417D-05 0.674D-04 0.925D-04 0.204D-03 Coeff-Com: 0.349D-04-0.131D-02-0.192D-02-0.137D-04 0.201D-01 0.832D-01 Coeff-Com: 0.271D+00 0.629D+00 Coeff: -0.108D-05 0.139D-04-0.417D-05 0.674D-04 0.925D-04 0.204D-03 Coeff: 0.349D-04-0.131D-02-0.192D-02-0.137D-04 0.201D-01 0.832D-01 Coeff: 0.271D+00 0.629D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=9.47D-07 DE=-3.07D-10 OVMax= 2.29D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 7.24D-09 CP: 9.93D-01 1.03D+00 4.18D-01 1.14D+00 8.11D-01 CP: 1.21D+00 1.25D+00 1.15D+00 1.07D+00 7.74D-01 CP: 7.64D-01 8.04D-01 7.58D-01 7.42D-01 E= -3495.47824443883 Delta-E= 0.000000000169 Rises=F Damp=F DIIS: error= 3.96D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3495.47824443900 IErMin=15 ErrMin= 3.96D-08 ErrMax= 3.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-12 BMatP= 4.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-06 0.120D-05-0.269D-05 0.172D-04 0.382D-04 0.142D-03 Coeff-Com: 0.291D-03-0.305D-03-0.216D-02-0.375D-02-0.697D-03 0.175D-01 Coeff-Com: 0.112D+00 0.377D+00 0.500D+00 Coeff: -0.232D-06 0.120D-05-0.269D-05 0.172D-04 0.382D-04 0.142D-03 Coeff: 0.291D-03-0.305D-03-0.216D-02-0.375D-02-0.697D-03 0.175D-01 Coeff: 0.112D+00 0.377D+00 0.500D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.13D-09 MaxDP=4.28D-07 DE= 1.69D-10 OVMax= 1.14D-06 SCF Done: E(RB3LYP) = -3495.47824444 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0067 KE= 3.472070228146D+03 PE=-2.609360527317D+04 EE= 1.016590562170D+04 Leave Link 502 at Thu Oct 23 02:11:30 2014, MaxMem= 1048576000 cpu: 3263.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:11:31 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:11:31 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:12:48 2014, MaxMem= 1048576000 cpu: 615.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.61691209D+00 7.81450686D-01 3.47020250D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008519062 -0.008389447 0.009862314 2 6 0.023622034 0.003021829 0.001048965 3 6 -0.005260565 0.004434042 -0.009844631 4 6 -0.002072032 -0.007887637 -0.002533651 5 6 -0.010149819 -0.009709602 -0.007554344 6 1 -0.000114295 -0.000549513 0.007162696 7 1 0.003381695 -0.003230563 -0.002864168 8 1 0.003026057 0.000595437 0.001965830 9 1 0.002498349 0.002637125 -0.004285021 10 8 -0.017000400 0.009602303 0.012949711 11 8 -0.010060264 -0.001009923 -0.005038161 12 8 0.009095301 0.005150687 0.002076473 13 1 0.000505511 -0.000763506 -0.001256704 14 8 0.002739456 0.008723376 -0.000068461 15 1 0.003737828 -0.001682580 -0.001234394 16 6 0.027136968 0.065781733 0.103997523 17 8 -0.044477780 -0.030640543 -0.039510995 18 8 -0.647172490 0.010095892 0.690670778 19 6 0.010770988 0.010779027 0.001445498 20 1 0.000236297 0.000901236 -0.000327844 21 1 -0.003710382 0.001458224 -0.004698579 22 1 -0.000243003 -0.007096327 0.004597267 23 6 0.006667936 -0.008507640 -0.005530949 24 6 0.017610197 0.004577086 0.004673181 25 6 0.004053675 0.002961186 -0.002610915 26 6 -0.002143606 -0.007139837 0.002731689 27 6 -0.003605745 0.003667006 -0.005076402 28 1 -0.001314040 -0.001036262 0.000877054 29 1 -0.003548268 0.000900808 -0.000428718 30 1 0.006327758 0.000901893 0.002159253 31 1 -0.001079097 0.000909521 0.003319996 32 1 -0.003937343 0.005907663 -0.007469000 33 8 -0.006711952 -0.010676231 -0.002915591 34 8 -0.006234570 -0.012652546 -0.006107164 35 8 0.002887596 0.003261968 0.003521580 36 1 -0.003233635 0.000610374 -0.001177017 37 8 -0.003744710 -0.001557232 -0.000638350 38 1 -0.002277753 0.004074906 0.003127818 39 6 0.003377086 0.011877117 -0.009574603 40 8 -0.000250593 -0.006824980 -0.003777379 41 8 -0.009524685 -0.007051182 0.001753878 42 6 0.012355584 0.000023638 -0.000880613 43 6 0.000557953 0.015945708 0.007906556 44 6 0.000290458 -0.000918675 -0.004031566 45 6 -0.002930385 -0.009349310 0.001154673 46 6 -0.001584699 0.002249845 -0.009120272 47 1 -0.004605653 -0.000221313 0.000186842 48 1 -0.003181520 -0.000123684 0.000198094 49 1 0.004613020 0.005037479 -0.001014018 50 1 -0.002730397 -0.000048239 0.001716265 51 1 0.004037340 0.000270512 -0.000401068 52 8 -0.000427773 -0.011354678 -0.003035904 53 8 0.007395849 -0.012599502 -0.004437599 54 8 0.003052166 0.002731018 0.000392687 55 1 -0.005918535 0.000866792 0.002276875 56 8 -0.001115447 0.002683665 0.010509589 57 1 0.000120336 -0.000757110 -0.005517561 58 6 -0.012068320 0.016086655 0.018960223 59 8 0.003959210 0.002827451 -0.025029581 60 8 0.003642829 -0.016352213 0.007144353 61 6 0.000539010 -0.002829921 0.006947058 62 1 -0.001884361 0.003829350 0.000782445 63 1 -0.001039614 0.002398784 -0.000686205 64 1 0.000340736 0.001176499 -0.002030821 65 6 -0.002911126 0.002016466 -0.003111486 66 6 0.004063926 -0.010806959 0.009951796 67 6 0.001819857 0.003895301 -0.004696305 68 6 -0.006857171 0.002569858 0.005212391 69 6 0.003880087 -0.003172821 0.003913168 70 1 -0.003036645 0.002570402 -0.002542732 71 1 -0.000386036 -0.005641119 0.004396232 72 1 0.003985499 -0.004503631 -0.002550825 73 1 -0.000236680 0.000273040 -0.002157529 74 1 0.001370875 0.006460264 0.002164104 75 8 -0.008118801 0.003671275 -0.009354553 76 8 0.004259755 0.004258987 -0.006446035 77 1 -0.004585787 0.000776928 0.002159143 78 8 0.001805381 0.005187388 0.005552587 79 1 -0.000718444 -0.004134292 -0.004650528 80 8 -0.004481390 -0.000081431 -0.006681300 81 1 0.003730805 0.000283737 0.004054181 82 6 -0.005754849 -0.020741111 0.008819007 83 8 -0.005943522 0.011056957 -0.005560763 84 8 0.007210664 0.014645574 -0.004370731 85 6 0.004670994 -0.003636413 0.000046448 86 1 -0.000614473 0.000696523 0.000896825 87 1 -0.002185210 -0.001477824 0.001782793 88 1 -0.000363660 -0.001215312 -0.000099677 89 6 0.002521343 0.006487606 -0.001270614 90 1 -0.000596575 -0.001486871 0.000203052 91 1 -0.000073632 -0.001286943 -0.001417185 92 1 -0.001521150 0.000968957 0.000755409 93 19 0.674359535 -0.045632173 -0.730405785 ------------------------------------------------------------------- Cartesian Forces: Max 0.730405785 RMS 0.082879285 Leave Link 716 at Thu Oct 23 02:12:48 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.719050708 RMS 0.037876506 Search for a local minimum. Step number 4 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37877D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.97D-01 DEPred=-9.67D-01 R= 6.18D-01 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 8.4853D-01 1.5280D+00 Trust test= 6.18D-01 RLast= 5.09D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00298 0.00313 0.00333 0.00359 Eigenvalues --- 0.00413 0.00459 0.00477 0.00579 0.00687 Eigenvalues --- 0.00706 0.00784 0.00787 0.01067 0.01116 Eigenvalues --- 0.01234 0.01279 0.01313 0.01352 0.01364 Eigenvalues --- 0.01387 0.01406 0.01493 0.01551 0.01559 Eigenvalues --- 0.01565 0.01567 0.01571 0.01579 0.01583 Eigenvalues --- 0.01585 0.01656 0.01679 0.01694 0.01702 Eigenvalues --- 0.01724 0.01729 0.01835 0.02143 0.02261 Eigenvalues --- 0.02278 0.02308 0.02389 0.02499 0.02606 Eigenvalues --- 0.02666 0.02942 0.03073 0.03166 0.03215 Eigenvalues --- 0.03283 0.03539 0.03815 0.04055 0.04233 Eigenvalues --- 0.04343 0.04421 0.04465 0.04570 0.04635 Eigenvalues --- 0.04663 0.04688 0.04722 0.04734 0.04766 Eigenvalues --- 0.04801 0.04866 0.04955 0.05056 0.05096 Eigenvalues --- 0.05102 0.05252 0.05258 0.05277 0.05444 Eigenvalues --- 0.05525 0.05875 0.05990 0.06269 0.06372 Eigenvalues --- 0.06458 0.06602 0.06647 0.06678 0.06706 Eigenvalues --- 0.06755 0.06935 0.06993 0.07090 0.07094 Eigenvalues --- 0.07335 0.07354 0.07370 0.07446 0.08188 Eigenvalues --- 0.08527 0.08764 0.09439 0.09534 0.09837 Eigenvalues --- 0.09956 0.10034 0.10041 0.10095 0.10380 Eigenvalues --- 0.10609 0.10799 0.10803 0.10820 0.10842 Eigenvalues --- 0.11037 0.11099 0.11274 0.12521 0.12661 Eigenvalues --- 0.12861 0.13815 0.14336 0.15291 0.15449 Eigenvalues --- 0.15884 0.15986 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16205 0.16630 Eigenvalues --- 0.16742 0.17054 0.17467 0.17746 0.17988 Eigenvalues --- 0.18295 0.18828 0.19294 0.19436 0.19540 Eigenvalues --- 0.19758 0.20015 0.20290 0.20522 0.20556 Eigenvalues --- 0.21124 0.21261 0.22762 0.23598 0.24726 Eigenvalues --- 0.24887 0.24986 0.24990 0.24997 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25004 0.25006 0.25298 0.25489 Eigenvalues --- 0.25496 0.25500 0.25748 0.26092 0.26323 Eigenvalues --- 0.26416 0.26609 0.26767 0.26939 0.27054 Eigenvalues --- 0.28299 0.29088 0.29352 0.29796 0.30387 Eigenvalues --- 0.30912 0.31291 0.31331 0.31384 0.31452 Eigenvalues --- 0.31560 0.31685 0.31751 0.31758 0.31781 Eigenvalues --- 0.31813 0.31864 0.31905 0.31926 0.31944 Eigenvalues --- 0.31977 0.32111 0.32159 0.34000 0.34025 Eigenvalues --- 0.34056 0.34105 0.34127 0.34210 0.34216 Eigenvalues --- 0.34223 0.34231 0.34233 0.34314 0.34383 Eigenvalues --- 0.34394 0.38422 0.39133 0.39418 0.39880 Eigenvalues --- 0.40721 0.40932 0.41604 0.41657 0.41755 Eigenvalues --- 0.42037 0.42405 0.42545 0.43283 0.43897 Eigenvalues --- 0.44000 0.44059 0.44133 0.44167 0.44281 Eigenvalues --- 0.44303 0.45038 0.45164 0.45556 0.45717 Eigenvalues --- 0.45880 0.46061 0.46366 0.47278 0.51780 Eigenvalues --- 0.53812 0.53824 0.54303 0.55227 0.57053 Eigenvalues --- 0.57306 0.57540 0.57588 0.57642 0.58012 Eigenvalues --- 0.58110 0.58240 0.58290 0.93907 0.96056 Eigenvalues --- 0.97064 1.08418 9.62091 RFO step: Lambda=-1.65588970D+00 EMin= 2.29977421D-03 Quartic linear search produced a step of 1.62116. Iteration 1 RMS(Cart)= 0.29360180 RMS(Int)= 0.04323558 Iteration 2 RMS(Cart)= 0.10967746 RMS(Int)= 0.02687219 Iteration 3 RMS(Cart)= 0.01800312 RMS(Int)= 0.01334423 Iteration 4 RMS(Cart)= 0.01641629 RMS(Int)= 0.00501468 Iteration 5 RMS(Cart)= 0.00173481 RMS(Int)= 0.00484335 Iteration 6 RMS(Cart)= 0.00003820 RMS(Int)= 0.00484331 Iteration 7 RMS(Cart)= 0.00000114 RMS(Int)= 0.00484331 Iteration 8 RMS(Cart)= 0.00000003 RMS(Int)= 0.00484331 ITry= 1 IFail=0 DXMaxC= 3.36D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.30079048 RMS(Int)= 0.04137194 Iteration 2 RMS(Cart)= 0.12465283 RMS(Int)= 0.02502806 Iteration 3 RMS(Cart)= 0.01798313 RMS(Int)= 0.01174079 Iteration 4 RMS(Cart)= 0.01598093 RMS(Int)= 0.00454404 Iteration 5 RMS(Cart)= 0.00037334 RMS(Int)= 0.00453392 Iteration 6 RMS(Cart)= 0.00000869 RMS(Int)= 0.00453392 Iteration 7 RMS(Cart)= 0.00000027 RMS(Int)= 0.00453392 ITry= 2 IFail=0 DXMaxC= 3.47D+00 DCOld= 3.36D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.30665920 RMS(Int)= 0.03957076 Iteration 2 RMS(Cart)= 0.14276915 RMS(Int)= 0.02322620 Iteration 3 RMS(Cart)= 0.01799408 RMS(Int)= 0.01021083 Iteration 4 RMS(Cart)= 0.01398668 RMS(Int)= 0.00424298 Iteration 5 RMS(Cart)= 0.00043251 RMS(Int)= 0.00423454 Iteration 6 RMS(Cart)= 0.00001143 RMS(Int)= 0.00423454 Iteration 7 RMS(Cart)= 0.00000033 RMS(Int)= 0.00423454 ITry= 3 IFail=0 DXMaxC= 3.59D+00 DCOld= 3.36D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.31079591 RMS(Int)= 0.03782612 Iteration 2 RMS(Cart)= 0.16425696 RMS(Int)= 0.02151475 Iteration 3 RMS(Cart)= 0.01766993 RMS(Int)= 0.00893048 Iteration 4 RMS(Cart)= 0.01201735 RMS(Int)= 0.00395112 Iteration 5 RMS(Cart)= 0.00034355 RMS(Int)= 0.00394567 Iteration 6 RMS(Cart)= 0.00000877 RMS(Int)= 0.00394567 Iteration 7 RMS(Cart)= 0.00000024 RMS(Int)= 0.00394567 ITry= 4 IFail=0 DXMaxC= 3.70D+00 DCOld= 3.36D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.31298425 RMS(Int)= 0.03613010 Iteration 2 RMS(Cart)= 0.18910237 RMS(Int)= 0.01990287 Iteration 3 RMS(Cart)= 0.01741841 RMS(Int)= 0.00771183 Iteration 4 RMS(Cart)= 0.01014654 RMS(Int)= 0.00367123 Iteration 5 RMS(Cart)= 0.00026707 RMS(Int)= 0.00366787 Iteration 6 RMS(Cart)= 0.00000656 RMS(Int)= 0.00366787 Iteration 7 RMS(Cart)= 0.00000017 RMS(Int)= 0.00366787 ITry= 5 IFail=0 DXMaxC= 3.80D+00 DCOld= 3.36D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.31322680 RMS(Int)= 0.03447369 Iteration 2 RMS(Cart)= 0.21703060 RMS(Int)= 0.01835076 Iteration 3 RMS(Cart)= 0.01762330 RMS(Int)= 0.00651264 Iteration 4 RMS(Cart)= 0.00827211 RMS(Int)= 0.00340366 Iteration 5 RMS(Cart)= 0.00019902 RMS(Int)= 0.00340176 Iteration 6 RMS(Cart)= 0.00000468 RMS(Int)= 0.00340176 Iteration 7 RMS(Cart)= 0.00000011 RMS(Int)= 0.00340176 ITry= 6 IFail=0 DXMaxC= 3.91D+00 DCOld= 3.36D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.31170395 RMS(Int)= 0.03284955 Iteration 2 RMS(Cart)= 0.24656733 RMS(Int)= 0.01694727 Iteration 3 RMS(Cart)= 0.01892059 RMS(Int)= 0.00538381 Iteration 4 RMS(Cart)= 0.00645433 RMS(Int)= 0.00314899 Iteration 5 RMS(Cart)= 0.00014095 RMS(Int)= 0.00314803 Iteration 6 RMS(Cart)= 0.00000316 RMS(Int)= 0.00314803 Iteration 7 RMS(Cart)= 0.00000007 RMS(Int)= 0.00314803 ITry= 7 IFail=0 DXMaxC= 4.02D+00 DCOld= 3.36D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.30873357 RMS(Int)= 0.03125392 Iteration 2 RMS(Cart)= 0.27321426 RMS(Int)= 0.01588639 Iteration 3 RMS(Cart)= 0.02312322 RMS(Int)= 0.00445272 Iteration 4 RMS(Cart)= 0.00487804 RMS(Int)= 0.00290791 Iteration 5 RMS(Cart)= 0.00009673 RMS(Int)= 0.00290745 Iteration 6 RMS(Cart)= 0.00000206 RMS(Int)= 0.00290745 Iteration 7 RMS(Cart)= 0.00000004 RMS(Int)= 0.00290745 ITry= 8 IFail=0 DXMaxC= 4.13D+00 DCOld= 3.36D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.30470577 RMS(Int)= 0.02968875 Iteration 2 RMS(Cart)= 0.29676996 RMS(Int)= 0.01505798 Iteration 3 RMS(Cart)= 0.03129735 RMS(Int)= 0.00364908 Iteration 4 RMS(Cart)= 0.00339308 RMS(Int)= 0.00268106 Iteration 5 RMS(Cart)= 0.00006104 RMS(Int)= 0.00268087 Iteration 6 RMS(Cart)= 0.00000123 RMS(Int)= 0.00268087 Iteration 7 RMS(Cart)= 0.00000002 RMS(Int)= 0.00268087 ITry= 9 IFail=0 DXMaxC= 4.23D+00 DCOld= 3.36D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.30002062 RMS(Int)= 0.02816320 Iteration 2 RMS(Cart)= 0.31548616 RMS(Int)= 0.01444516 Iteration 3 RMS(Cart)= 0.04535114 RMS(Int)= 0.00299647 Iteration 4 RMS(Cart)= 0.00203775 RMS(Int)= 0.00246933 Iteration 5 RMS(Cart)= 0.00003334 RMS(Int)= 0.00246927 Iteration 6 RMS(Cart)= 0.00000063 RMS(Int)= 0.00246927 ITry=10 IFail=0 DXMaxC= 4.33D+00 DCOld= 3.36D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.08563977 RMS(Int)= 0.04770479 XScale= 4.98781620 RedQX1 iteration 1 Try 2 RMS(Cart)= 0.08562881 RMS(Int)= 0.03591164 XScale= 2.48204130 RedQX1 iteration 1 Try 3 RMS(Cart)= 0.08564729 RMS(Int)= 0.02462380 XScale= 1.64607840 RedQX1 iteration 1 Try 4 RMS(Cart)= 0.08588986 RMS(Int)= 0.01481156 XScale= 1.23026424 RedQX1 iteration 1 Try 5 RMS(Cart)= 0.08750908 RMS(Int)= 0.00879425 XScale= 0.98456646 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.01750182 RMS(Int)= 0.01282235 XScale= 1.17280292 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.01758576 RMS(Int)= 0.01087068 XScale= 1.12069925 RedQX1 iteration 2 Try 3 RMS(Cart)= 0.01772097 RMS(Int)= 0.00894728 XScale= 1.07330670 RedQX1 iteration 2 Try 4 RMS(Cart)= 0.01798386 RMS(Int)= 0.00705629 XScale= 1.03012495 RedQX1 iteration 2 Try 5 RMS(Cart)= 0.01880229 RMS(Int)= 0.00544497 XScale= 0.99101213 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00376046 RMS(Int)= 0.00658446 XScale= 1.02236573 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00379846 RMS(Int)= 0.00612978 XScale= 1.01482916 RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00385515 RMS(Int)= 0.00570688 XScale= 1.00759100 RedQX1 iteration 3 Try 4 RMS(Cart)= 0.00395472 RMS(Int)= 0.00534168 XScale= 1.00084198 RedQX1 iteration 3 Try 5 RMS(Cart)= 0.00421736 RMS(Int)= 0.00508443 XScale= 0.99531114 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00084347 RMS(Int)= 0.00526724 XScale= 0.99977095 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00085527 RMS(Int)= 0.00519918 XScale= 0.99878779 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00068421 RMS(Int)= 0.00521181 XScale= 0.99898603 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00013684 RMS(Int)= 0.00525553 XScale= 0.99961500 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00013714 RMS(Int)= 0.00524400 XScale= 0.99946156 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00013745 RMS(Int)= 0.00523266 XScale= 0.99931080 RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00013778 RMS(Int)= 0.00522150 XScale= 0.99916289 RedQX1 iteration 6 Try 5 RMS(Cart)= 0.00013813 RMS(Int)= 0.00521052 XScale= 0.99901801 RedQX1 iteration 6 Try 6 RMS(Cart)= 0.00013849 RMS(Int)= 0.00519974 XScale= 0.99887637 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00011080 RMS(Int)= 0.00520187 XScale= 0.99890474 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00002216 RMS(Int)= 0.00520877 XScale= 0.99899538 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000443 RMS(Int)= 0.00521017 XScale= 0.99901349 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00520982 XScale= 0.99900896 RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00520947 XScale= 0.99900445 RedQX1 iteration 9 Try 4 RMS(Cart)= 0.00000443 RMS(Int)= 0.00520912 XScale= 0.99899993 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000441 RMS(Int)= 0.00520912 XScale= 0.99899996 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00520940 XScale= 0.99900355 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00520933 XScale= 0.99900265 RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00520926 XScale= 0.99900175 RedQX1 iteration 11 Try 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00520919 XScale= 0.99900086 RedQX1 iteration 11 Try 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.00520912 XScale= 0.99899996 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00520912 XScale= 0.99899996 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00520918 XScale= 0.99900068 RedQX1 iteration 13 Try 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00520917 XScale= 0.99900050 RedQX1 iteration 13 Try 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00520915 XScale= 0.99900032 RedQX1 iteration 13 Try 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00520914 XScale= 0.99900014 RedQX1 iteration 13 Try 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00520912 XScale= 0.99899996 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00520912 XScale= 0.99899996 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00520914 XScale= 0.99900010 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52650 -0.00021 -0.01188 0.00606 -0.00356 2.52293 R2 2.59510 -0.00014 -0.00113 -0.01729 -0.01637 2.57873 R3 2.71850 0.01315 -0.04281 -0.00822 -0.01975 2.69874 R4 6.23024 0.02980 -0.01378 0.04422 0.01040 6.24064 R5 2.95662 -0.00133 0.01000 -0.01362 -0.00284 2.95378 R6 2.06468 -0.00260 -0.01088 -0.01781 -0.02824 2.03644 R7 2.71017 0.04149 0.00068 0.06103 0.06482 2.77499 R8 2.75020 -0.00822 0.05792 -0.01098 0.04734 2.79755 R9 2.95647 -0.01145 0.00188 -0.01452 -0.00956 2.94691 R10 2.07206 -0.00263 -0.00975 -0.01598 -0.02435 2.04771 R11 2.67189 0.00263 0.00931 0.01632 0.02649 2.69838 R12 2.86330 -0.00758 -0.01311 0.01425 0.00439 2.86769 R13 2.07833 -0.00310 -0.00935 -0.01561 -0.02390 2.05443 R14 2.71697 -0.00840 0.01440 0.01494 0.03036 2.74733 R15 2.04792 0.00001 -0.00571 -0.00807 -0.01299 2.03493 R16 2.68818 0.02077 0.01229 0.00939 0.02161 2.70979 R17 1.84783 -0.00059 0.00954 0.01573 0.02658 1.87441 R18 1.84187 -0.00408 0.01602 0.02352 0.04159 1.88346 R19 2.64084 -0.03200 0.03181 0.03147 0.07055 2.71139 R20 2.38384 -0.22793 -0.13615 -0.03373 -0.11198 2.27186 R21 4.84158 0.25028 0.26420 0.24501 0.48351 5.32509 R22 2.67622 0.00860 -0.00347 0.00019 0.00239 2.67861 R23 2.74293 0.71905 0.60704 0.49508 1.13358 3.87651 R24 2.06054 -0.00013 -0.00191 -0.00308 -0.00109 2.05945 R25 2.08336 -0.00518 0.00202 -0.00056 0.00367 2.08703 R26 2.09297 -0.00832 0.00397 0.00048 0.00534 2.09830 R27 2.92343 -0.01111 0.03087 -0.04885 -0.01807 2.90535 R28 2.08171 -0.00137 -0.00797 -0.01261 -0.02019 2.06151 R29 2.72919 -0.00215 0.05073 -0.03916 0.01149 2.74068 R30 2.90004 0.00052 -0.00261 -0.00549 -0.00756 2.89248 R31 2.90837 -0.01169 -0.00696 -0.01596 -0.02256 2.88581 R32 2.08385 -0.00479 -0.01036 -0.01752 -0.02757 2.05628 R33 2.71350 -0.00388 0.01697 0.00526 0.02284 2.73635 R34 2.69126 -0.01488 0.05068 -0.03203 0.01869 2.70994 R35 2.95942 -0.00659 -0.01114 -0.00078 -0.01144 2.94798 R36 2.07932 -0.00164 -0.00890 -0.01377 -0.02236 2.05696 R37 2.68717 -0.00130 0.00714 0.01083 0.01803 2.70520 R38 2.93055 -0.00087 -0.01423 -0.00318 -0.01692 2.91364 R39 2.08105 -0.00196 -0.00995 -0.01555 -0.02518 2.05587 R40 2.68263 0.00188 0.00599 0.01195 0.01805 2.70068 R41 2.07130 -0.00117 -0.01002 -0.01582 -0.02554 2.04576 R42 2.71036 -0.00375 0.04094 -0.04571 -0.00444 2.70593 R43 1.83790 -0.00345 0.01252 0.01682 0.02922 1.86712 R44 1.84397 -0.00559 0.01617 0.02257 0.03880 1.88277 R45 2.53058 -0.00151 -0.00776 -0.01574 -0.02292 2.50766 R46 2.29693 0.00787 -0.00646 -0.00120 -0.00761 2.28932 R47 2.71469 0.00367 0.01302 0.01988 0.03349 2.74819 R48 2.92246 0.00457 0.03572 -0.04794 -0.01194 2.91052 R49 2.07638 -0.00274 -0.01098 -0.01805 -0.02864 2.04775 R50 2.68442 0.00235 0.00328 -0.00655 -0.00315 2.68127 R51 2.86085 0.01115 -0.03517 0.02648 -0.00820 2.85265 R52 2.92984 -0.00117 -0.02256 0.01047 -0.01175 2.91809 R53 2.05754 0.00067 -0.02077 -0.03037 -0.05084 2.00669 R54 2.71337 -0.00167 0.00705 0.03171 0.03884 2.75221 R55 2.67700 -0.00778 0.00193 0.00125 0.00381 2.68082 R56 2.91375 -0.00417 -0.01176 -0.00601 -0.01728 2.89647 R57 2.07891 -0.00164 -0.00905 -0.01393 -0.02261 2.05630 R58 2.68044 -0.00025 0.00457 0.00739 0.01205 2.69248 R59 2.95279 -0.00329 0.00782 -0.01191 -0.00383 2.94896 R60 2.07291 -0.00123 -0.01082 -0.01661 -0.02720 2.04570 R61 2.67712 0.00134 0.00808 0.01275 0.02099 2.69811 R62 2.06878 -0.00127 -0.01095 -0.01710 -0.02781 2.04097 R63 2.71533 -0.00697 0.00429 0.00426 0.00894 2.72427 R64 1.84392 -0.00563 0.01603 0.02221 0.03827 1.88219 R65 1.84617 -0.00553 0.01530 0.02128 0.03651 1.88268 R66 2.61501 -0.02082 0.00650 0.00165 0.00814 2.62315 R67 2.31092 -0.01786 0.00106 0.00141 0.00325 2.31417 R68 2.73782 -0.00318 0.02231 0.03054 0.05278 2.79060 R69 2.06517 -0.00290 -0.00258 -0.00447 -0.00687 2.05831 R70 2.06289 -0.00149 -0.00222 -0.00356 -0.00567 2.05722 R71 2.06982 -0.00182 -0.00045 -0.00115 -0.00147 2.06835 R72 2.94687 -0.01414 -0.00150 -0.00742 -0.00854 2.93833 R73 2.08924 -0.00219 -0.00845 -0.01355 -0.02149 2.06774 R74 2.69422 0.00212 -0.00042 0.00093 0.00116 2.69538 R75 2.88903 0.00095 -0.00127 0.00004 -0.00090 2.88812 R76 2.91529 -0.00082 -0.00868 -0.01326 -0.02162 2.89367 R77 2.07339 -0.00237 -0.00868 -0.01394 -0.02208 2.05131 R78 2.71445 -0.00035 0.01249 0.01895 0.03164 2.74608 R79 2.66790 -0.00084 0.00781 0.01210 0.02038 2.68828 R80 2.91041 -0.00127 -0.00731 -0.01161 -0.01820 2.89221 R81 2.07428 -0.00181 -0.00937 -0.01473 -0.02360 2.05068 R82 2.66373 0.00108 0.00592 0.00977 0.01612 2.67985 R83 2.92464 -0.00280 -0.00663 -0.01077 -0.01674 2.90789 R84 2.07764 -0.00172 -0.00848 -0.01323 -0.02119 2.05645 R85 2.66840 0.00078 0.00715 0.01081 0.01811 2.68650 R86 2.07520 -0.00173 -0.00918 -0.01438 -0.02294 2.05226 R87 1.84112 -0.00504 0.01577 0.02213 0.03789 1.87901 R88 1.84689 -0.00558 0.01578 0.02195 0.03794 1.88483 R89 1.84465 -0.00533 0.01487 0.02082 0.03577 1.88042 R90 2.56897 -0.00681 0.00055 -0.00070 0.00004 2.56902 R91 2.30770 -0.01475 0.00001 -0.00478 -0.00400 2.30371 R92 2.72260 -0.00173 0.01674 0.02505 0.04223 2.76483 R93 2.06304 -0.00061 -0.00111 -0.00190 -0.00296 2.06008 R94 2.06559 -0.00263 -0.00159 -0.00378 -0.00490 2.06069 R95 2.07122 -0.00097 -0.00017 -0.00079 -0.00059 2.07063 R96 2.06546 -0.00040 -0.00125 -0.00186 -0.00275 2.06271 R97 2.07164 -0.00127 -0.00032 -0.00144 -0.00134 2.07030 R98 2.06036 -0.00087 -0.00186 -0.00326 -0.00493 2.05543 A1 2.17097 0.00178 0.03607 -0.00938 0.02333 2.19430 A2 2.08882 -0.05792 -0.07008 -0.04330 -0.10470 1.98412 A3 2.43168 -0.02219 -0.03268 -0.00404 -0.03395 2.39773 A4 2.02326 0.05565 0.03380 0.05216 0.07894 2.10220 A5 1.43204 -0.00575 -0.03494 -0.00811 -0.04499 1.38706 A6 1.93840 0.02299 -0.00945 0.02510 0.01354 1.95194 A7 2.00067 -0.02152 -0.02363 -0.01685 -0.04021 1.96047 A8 2.07402 -0.06638 0.01294 -0.08247 -0.06821 2.00580 A9 1.81986 -0.01393 0.01085 -0.01601 -0.00445 1.81541 A10 1.95123 0.00212 -0.02089 0.01441 -0.00845 1.94278 A11 1.64715 0.08769 0.03515 0.08833 0.12343 1.77058 A12 1.96814 0.01187 0.02261 0.00665 0.02865 1.99679 A13 1.87680 0.00279 -0.00759 0.00454 -0.00206 1.87474 A14 1.99429 -0.01763 -0.01156 -0.01854 -0.03072 1.96357 A15 1.90183 -0.01430 -0.01227 -0.01241 -0.02473 1.87709 A16 1.91351 0.00971 -0.00105 0.01203 0.01252 1.92603 A17 1.79939 0.00632 0.00762 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-0.89600 -0.00248 -0.00053 -0.00157 -0.00185 -0.89785 D207 2.18933 -0.00135 0.00023 0.00003 0.00021 2.18953 D208 1.13048 0.00147 -0.00183 -0.00020 -0.00179 1.12870 D209 -2.06738 0.00260 -0.00106 0.00140 0.00027 -2.06710 D210 2.82452 0.00146 0.00075 0.00139 0.00204 2.82656 D211 0.71393 0.00359 0.00352 0.00607 0.00954 0.72347 D212 -1.24022 0.00115 0.00133 0.00260 0.00370 -1.23652 D213 0.81851 0.00233 0.00101 0.00219 0.00334 0.82185 D214 -1.29208 0.00446 0.00379 0.00687 0.01084 -1.28124 D215 3.03695 0.00202 0.00159 0.00340 0.00500 3.04196 D216 -1.27790 -0.00303 -0.00613 -0.00924 -0.01524 -1.29315 D217 2.89470 -0.00090 -0.00336 -0.00457 -0.00775 2.88695 D218 0.94054 -0.00335 -0.00556 -0.00803 -0.01358 0.92696 D219 -0.87455 -0.00307 -0.00020 -0.00141 -0.00154 -0.87609 D220 -2.97885 -0.00093 0.00001 -0.00082 -0.00068 -2.97953 D221 1.20471 -0.00289 -0.00635 -0.01018 -0.01680 1.18791 D222 -2.64926 0.00008 0.00109 0.00105 0.00184 -2.64742 D223 -0.48876 -0.00380 -0.00573 -0.00890 -0.01449 -0.50325 D224 1.47973 0.00226 0.00375 0.00591 0.00994 1.48967 D225 -0.92737 0.00170 -0.00230 -0.00208 -0.00448 -0.93185 D226 1.17869 -0.00098 -0.00283 -0.00383 -0.00653 1.17216 D227 -3.10945 0.00085 -0.00056 -0.00034 -0.00088 -3.11033 D228 1.17504 0.00010 -0.00241 -0.00259 -0.00523 1.16981 D229 -3.00209 -0.00259 -0.00293 -0.00434 -0.00728 -3.00937 D230 -1.00704 -0.00076 -0.00066 -0.00085 -0.00163 -1.00867 D231 -3.11246 0.00218 0.00048 0.00189 0.00234 -3.11012 D232 -1.00640 -0.00051 -0.00004 0.00014 0.00028 -1.00611 D233 0.98865 0.00132 0.00222 0.00362 0.00593 0.99458 D234 -1.21695 0.00101 0.00070 0.00105 0.00153 -1.21541 D235 0.97650 0.00210 0.00205 0.00396 0.00578 0.98229 D236 3.04341 0.00122 0.00026 0.00075 0.00090 3.04431 D237 -1.10023 0.00195 -0.00221 -0.00158 -0.00371 -1.10394 D238 1.03958 -0.00354 -0.00057 -0.00236 -0.00304 1.03654 D239 3.11437 -0.00074 0.00060 0.00043 0.00100 3.11537 D240 3.06589 0.00451 -0.00027 0.00207 0.00183 3.06771 D241 -1.07748 -0.00098 0.00137 0.00129 0.00249 -1.07499 D242 0.99730 0.00182 0.00253 0.00407 0.00654 1.00384 D243 1.09714 0.00121 -0.00352 -0.00329 -0.00664 1.09050 D244 -3.04623 -0.00428 -0.00188 -0.00407 -0.00597 -3.05221 D245 -0.97145 -0.00148 -0.00071 -0.00128 -0.00192 -0.97337 D246 0.92909 0.00026 0.00026 0.00084 0.00105 0.93014 D247 -1.23511 0.00002 0.00008 0.00023 0.00028 -1.23483 D248 3.00557 -0.00035 -0.00096 -0.00120 -0.00229 3.00328 D249 0.00965 0.00068 -0.00056 0.00000 -0.00086 0.00878 D250 -3.08044 0.00029 0.00007 0.00071 0.00099 -3.07945 D251 3.09822 -0.00073 -0.00034 -0.00101 -0.00131 3.09691 D252 -1.11724 0.00025 0.00126 0.00144 0.00265 -1.11459 D253 1.03628 -0.00031 -0.00093 -0.00129 -0.00205 1.03424 Item Value Threshold Converged? Maximum Force 0.719051 0.000450 NO RMS Force 0.037877 0.000300 NO Maximum Displacement 3.383968 0.001800 NO RMS Displacement 0.423877 0.001200 NO Predicted change in Energy=-4.081603D-01 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:12:50 2014, MaxMem= 1048576000 cpu: 7.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.317919 -0.065255 1.196437 2 6 0 -5.647289 -1.537215 -0.581813 3 6 0 -6.981609 -1.102191 -1.269961 4 6 0 -8.112802 -0.689151 -0.279177 5 6 0 -7.545462 0.245380 0.773264 6 1 0 -7.341954 -1.948444 -1.842853 7 1 0 -8.872865 -0.167916 -0.855828 8 1 0 -8.071681 1.124849 1.103729 9 1 0 -5.526269 -2.608037 -0.582875 10 8 0 -5.610095 -1.176529 0.841178 11 8 0 -4.433537 -0.858039 -1.088868 12 8 0 -6.783899 -0.083326 -2.250666 13 1 0 -6.273041 0.671231 -1.858840 14 8 0 -8.648782 -1.914622 0.290511 15 1 0 -9.539596 -1.716980 0.691469 16 6 0 -5.800934 0.840932 2.171661 17 8 0 -6.633029 1.308645 3.242892 18 8 0 -4.733274 1.339428 2.410268 19 6 0 -6.084873 2.235696 4.164463 20 1 0 -6.877418 2.440451 4.883940 21 1 0 -5.216086 1.815828 4.701715 22 1 0 -5.796235 3.180029 3.656670 23 6 0 -3.018375 0.389799 -2.572650 24 6 0 -1.539874 -1.046144 -1.178665 25 6 0 -1.668412 -2.110401 -2.266267 26 6 0 -3.133099 -2.083803 -2.802545 27 6 0 -3.948419 -0.827003 -2.437920 28 1 0 -2.694328 0.461051 -3.611877 29 1 0 -1.459594 -3.076328 -1.809976 30 1 0 -3.089107 -2.104397 -3.889381 31 1 0 -4.764477 -0.737719 -3.143632 32 1 0 -2.208655 -1.331126 -0.368996 33 8 0 -1.831764 0.251858 -1.750269 34 8 0 -0.305338 -0.931322 -0.458105 35 8 0 -0.828496 -1.891437 -3.404630 36 1 0 0.101690 -2.142407 -3.185566 37 8 0 -3.878029 -3.202134 -2.315873 38 1 0 -3.547422 -4.024628 -2.770687 39 6 0 -3.602199 1.760186 -2.220478 40 8 0 -2.622620 2.651874 -2.299489 41 8 0 -4.742442 2.026214 -1.909507 42 6 0 1.690191 0.259603 0.054663 43 6 0 3.669519 -1.096976 0.324648 44 6 0 3.342239 -1.660005 -1.075492 45 6 0 1.840360 -1.929281 -1.220928 46 6 0 0.994155 -0.639681 -0.984075 47 1 0 2.315769 0.979539 -0.459710 48 1 0 3.875793 -2.603588 -1.170538 49 1 0 1.663822 -2.286463 -2.227480 50 1 0 0.923885 -0.104596 -1.919609 51 1 0 3.942810 -1.864970 1.005177 52 8 0 2.512524 -0.471666 0.950321 53 8 0 4.711047 -0.149754 0.150028 54 8 0 3.683798 -0.777468 -2.140632 55 1 0 4.673639 -0.666794 -2.139117 56 8 0 1.429767 -3.037744 -0.420135 57 1 0 1.515143 -2.795552 0.542469 58 6 0 0.658239 1.049419 0.822793 59 8 0 0.222129 0.571353 2.050844 60 8 0 0.293279 2.116918 0.346438 61 6 0 0.380005 -0.822448 2.512474 62 1 0 0.234671 -1.532871 1.699728 63 1 0 1.355685 -0.975530 2.970443 64 1 0 -0.393923 -0.974408 3.271371 65 6 0 6.922658 -0.551028 1.331516 66 6 0 7.933640 0.784017 -0.422062 67 6 0 6.729460 1.729716 -0.441498 68 6 0 5.959207 1.691267 0.880481 69 6 0 5.587392 0.238777 1.226752 70 1 0 7.516863 -0.041606 2.096167 71 1 0 6.064715 1.436291 -1.247487 72 1 0 6.567476 2.109123 1.680257 73 1 0 5.064148 0.209896 2.177960 74 1 0 8.291652 0.565191 -1.423196 75 8 0 7.618491 -0.540281 0.086472 76 8 0 8.902764 1.419632 0.402871 77 1 0 9.811648 1.139563 0.112722 78 8 0 7.151477 3.028441 -0.823942 79 1 0 7.700655 3.410792 -0.084321 80 8 0 4.811613 2.530347 0.875833 81 1 0 4.259752 2.292884 0.082588 82 6 0 6.892447 -2.017350 1.761371 83 8 0 8.117100 -2.546818 2.022204 84 8 0 5.863861 -2.652564 1.918354 85 6 0 9.362809 -1.786880 1.915794 86 1 0 10.150410 -2.471516 2.231037 87 1 0 9.547073 -1.468636 0.889201 88 1 0 9.363527 -0.915351 2.579922 89 6 0 -2.952592 4.028252 -1.965382 90 1 0 -3.671102 4.437013 -2.678209 91 1 0 -3.365458 4.105061 -0.953512 92 1 0 -2.010900 4.569448 -2.023585 93 19 0 -3.276816 1.202531 0.972191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1088108 0.0217083 0.0211457 Leave Link 202 at Thu Oct 23 02:12:50 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8731.0952372612 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 02:12:50 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.04D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 729 745 755 767 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 02:12:53 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:12:53 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.016453 0.017306 0.061986 Rot= 0.999993 -0.002996 -0.002159 0.001021 Ang= -0.44 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.70368101632 Leave Link 401 at Thu Oct 23 02:13:11 2014, MaxMem= 1048576000 cpu: 141.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.39608200706 DIIS: error= 1.08D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.39608200706 IErMin= 1 ErrMin= 1.08D-02 ErrMax= 1.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-01 BMatP= 3.34D-01 IDIUse=3 WtCom= 8.92D-01 WtEn= 1.08D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.63D-03 MaxDP=1.33D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.63D-03 CP: 9.92D-01 E= -3494.89801074472 Delta-E= 0.498071262336 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.41D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3495.39608200706 IErMin= 1 ErrMin= 1.08D-02 ErrMax= 1.41D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D+00 BMatP= 3.34D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.823D+00 0.177D+00 Coeff: 0.823D+00 0.177D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.22D-03 MaxDP=1.27D-01 DE= 4.98D-01 OVMax= 1.23D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.05D-03 CP: 9.95D-01 3.81D-01 E= -3495.77355655850 Delta-E= -0.875545813780 Rises=F Damp=F DIIS: error= 6.95D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3495.77355655850 IErMin= 3 ErrMin= 6.95D-03 ErrMax= 6.95D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.88D-01 BMatP= 3.34D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D+00 0.215D+00 0.657D+00 Coeff: 0.128D+00 0.215D+00 0.657D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=5.19D-04 MaxDP=9.33D-02 DE=-8.76D-01 OVMax= 9.69D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.86D-04 CP: 9.93D-01 5.01D-01 7.28D-01 E= -3495.86775391719 Delta-E= -0.094197358683 Rises=F Damp=F DIIS: error= 5.75D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3495.86775391719 IErMin= 4 ErrMin= 5.75D-03 ErrMax= 5.75D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.51D-02 BMatP= 1.88D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-02 0.109D+00 0.420D+00 0.476D+00 Coeff: -0.497D-02 0.109D+00 0.420D+00 0.476D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=2.50D-04 MaxDP=4.79D-02 DE=-9.42D-02 OVMax= 5.81D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.15D-04 CP: 9.93D-01 5.15D-01 7.86D-01 4.51D-01 E= -3495.90810436124 Delta-E= -0.040350444058 Rises=F Damp=F DIIS: error= 9.39D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3495.90810436124 IErMin= 5 ErrMin= 9.39D-04 ErrMax= 9.39D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.11D-03 BMatP= 5.51D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.978D-02 0.281D-01 0.151D+00 0.263D+00 0.568D+00 Coeff: -0.978D-02 0.281D-01 0.151D+00 0.263D+00 0.568D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=7.32D-05 MaxDP=9.75D-03 DE=-4.04D-02 OVMax= 1.92D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 4.60D-05 CP: 9.93D-01 5.14D-01 7.90D-01 5.09D-01 5.45D-01 E= -3495.91061991404 Delta-E= -0.002515552793 Rises=F Damp=F DIIS: error= 4.06D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3495.91061991404 IErMin= 6 ErrMin= 4.06D-04 ErrMax= 4.06D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.03D-04 BMatP= 4.11D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-02 0.582D-02 0.457D-01 0.109D+00 0.354D+00 0.490D+00 Coeff: -0.422D-02 0.582D-02 0.457D-01 0.109D+00 0.354D+00 0.490D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=2.93D-05 MaxDP=4.05D-03 DE=-2.52D-03 OVMax= 7.48D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.48D-05 CP: 9.93D-01 5.13D-01 7.92D-01 5.14D-01 6.19D-01 CP: 4.89D-01 E= -3495.91115012796 Delta-E= -0.000530213920 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3495.91115012796 IErMin= 7 ErrMin= 1.27D-04 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.20D-05 BMatP= 7.03D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02 0.961D-03 0.111D-01 0.363D-01 0.145D+00 0.278D+00 Coeff-Com: 0.530D+00 Coeff: -0.154D-02 0.961D-03 0.111D-01 0.363D-01 0.145D+00 0.278D+00 Coeff: 0.530D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=8.51D-06 MaxDP=7.70D-04 DE=-5.30D-04 OVMax= 1.27D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.41D-06 CP: 9.93D-01 5.13D-01 7.91D-01 5.17D-01 6.30D-01 CP: 5.40D-01 6.04D-01 E= -3495.91118629894 Delta-E= -0.000036170981 Rises=F Damp=F DIIS: error= 5.02D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3495.91118629894 IErMin= 8 ErrMin= 5.02D-05 ErrMax= 5.02D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.50D-06 BMatP= 5.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-03-0.149D-03 0.160D-02 0.108D-01 0.512D-01 0.120D+00 Coeff-Com: 0.320D+00 0.497D+00 Coeff: -0.441D-03-0.149D-03 0.160D-02 0.108D-01 0.512D-01 0.120D+00 Coeff: 0.320D+00 0.497D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=2.78D-04 DE=-3.62D-05 OVMax= 4.71D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 9.93D-01 5.13D-01 7.91D-01 5.16D-01 6.32D-01 CP: 5.47D-01 6.47D-01 5.64D-01 E= -3495.91119124631 Delta-E= -0.000004947375 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3495.91119124631 IErMin= 9 ErrMin= 1.53D-05 ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.01D-07 BMatP= 6.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-03-0.176D-03-0.367D-04 0.326D-02 0.176D-01 0.478D-01 Coeff-Com: 0.144D+00 0.296D+00 0.492D+00 Coeff: -0.121D-03-0.176D-03-0.367D-04 0.326D-02 0.176D-01 0.478D-01 Coeff: 0.144D+00 0.296D+00 0.492D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=9.76D-07 MaxDP=1.08D-04 DE=-4.95D-06 OVMax= 1.61D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.15D-07 CP: 9.93D-01 5.13D-01 7.91D-01 5.16D-01 6.31D-01 CP: 5.50D-01 6.51D-01 6.10D-01 5.94D-01 E= -3495.91119169082 Delta-E= -0.000000444506 Rises=F Damp=F DIIS: error= 4.50D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3495.91119169082 IErMin=10 ErrMin= 4.50D-06 ErrMax= 4.50D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.27D-08 BMatP= 6.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-04-0.722D-04-0.256D-03 0.344D-03 0.263D-02 0.106D-01 Coeff-Com: 0.373D-01 0.986D-01 0.295D+00 0.556D+00 Coeff: -0.111D-04-0.722D-04-0.256D-03 0.344D-03 0.263D-02 0.106D-01 Coeff: 0.373D-01 0.986D-01 0.295D+00 0.556D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=3.60D-05 DE=-4.45D-07 OVMax= 6.02D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.29D-07 CP: 9.93D-01 5.13D-01 7.91D-01 5.16D-01 6.31D-01 CP: 5.50D-01 6.53D-01 6.20D-01 6.45D-01 6.94D-01 E= -3495.91119174226 Delta-E= -0.000000051441 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3495.91119174226 IErMin=11 ErrMin= 1.75D-06 ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.11D-09 BMatP= 7.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.770D-05-0.201D-04-0.138D-03-0.189D-03-0.638D-03 0.190D-03 Coeff-Com: 0.322D-02 0.181D-01 0.108D+00 0.315D+00 0.557D+00 Coeff: 0.770D-05-0.201D-04-0.138D-03-0.189D-03-0.638D-03 0.190D-03 Coeff: 0.322D-02 0.181D-01 0.108D+00 0.315D+00 0.557D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=1.39D-05 DE=-5.14D-08 OVMax= 2.68D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 8.99D-08 CP: 9.93D-01 5.13D-01 7.91D-01 5.16D-01 6.31D-01 CP: 5.51D-01 6.54D-01 6.20D-01 6.65D-01 7.31D-01 CP: 6.29D-01 E= -3495.91119174855 Delta-E= -0.000000006286 Rises=F Damp=F DIIS: error= 7.26D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3495.91119174855 IErMin=12 ErrMin= 7.26D-07 ErrMax= 7.26D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-09 BMatP= 8.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.562D-05-0.325D-05-0.542D-04-0.162D-03-0.720D-03-0.117D-02 Coeff-Com: -0.250D-02-0.936D-03 0.308D-01 0.123D+00 0.345D+00 0.507D+00 Coeff: 0.562D-05-0.325D-05-0.542D-04-0.162D-03-0.720D-03-0.117D-02 Coeff: -0.250D-02-0.936D-03 0.308D-01 0.123D+00 0.345D+00 0.507D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.30D-08 MaxDP=5.83D-06 DE=-6.29D-09 OVMax= 1.57D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.18D-08 CP: 9.93D-01 5.13D-01 7.91D-01 5.16D-01 6.31D-01 CP: 5.51D-01 6.54D-01 6.21D-01 6.67D-01 7.50D-01 CP: 7.11D-01 6.06D-01 E= -3495.91119174952 Delta-E= -0.000000000977 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3495.91119174952 IErMin=13 ErrMin= 2.45D-07 ErrMax= 2.45D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.79D-10 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-05 0.171D-05-0.115D-04-0.733D-04-0.351D-03-0.763D-03 Coeff-Com: -0.210D-02-0.349D-02 0.212D-02 0.257D-01 0.127D+00 0.306D+00 Coeff-Com: 0.546D+00 Coeff: 0.163D-05 0.171D-05-0.115D-04-0.733D-04-0.351D-03-0.763D-03 Coeff: -0.210D-02-0.349D-02 0.212D-02 0.257D-01 0.127D+00 0.306D+00 Coeff: 0.546D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=1.93D-06 DE=-9.77D-10 OVMax= 2.94D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 9.68D-09 CP: 9.93D-01 5.13D-01 7.91D-01 5.16D-01 6.31D-01 CP: 5.51D-01 6.54D-01 6.21D-01 6.69D-01 7.54D-01 CP: 7.23D-01 6.85D-01 6.92D-01 E= -3495.91119174988 Delta-E= -0.000000000360 Rises=F Damp=F DIIS: error= 5.72D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3495.91119174988 IErMin=14 ErrMin= 5.72D-08 ErrMax= 5.72D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-11 BMatP= 1.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-06 0.900D-06 0.704D-06-0.170D-04-0.837D-04-0.225D-03 Coeff-Com: -0.711D-03-0.149D-02-0.229D-02-0.153D-02 0.225D-01 0.891D-01 Coeff-Com: 0.252D+00 0.642D+00 Coeff: 0.363D-06 0.900D-06 0.704D-06-0.170D-04-0.837D-04-0.225D-03 Coeff: -0.711D-03-0.149D-02-0.229D-02-0.153D-02 0.225D-01 0.891D-01 Coeff: 0.252D+00 0.642D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.07D-09 MaxDP=4.75D-07 DE=-3.60D-10 OVMax= 5.30D-07 SCF Done: E(RB3LYP) = -3495.91119175 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0075 KE= 3.469728292232D+03 PE=-2.563433292025D+04 EE= 9.937598199010D+03 Leave Link 502 at Thu Oct 23 02:19:10 2014, MaxMem= 1048576000 cpu: 2863.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:19:11 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:19:11 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:20:21 2014, MaxMem= 1048576000 cpu: 560.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.94087725D+00 5.09227480D-01 2.47261240D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023140390 -0.001777397 0.002254137 2 6 0.012872947 0.021985717 0.004218521 3 6 0.001811843 0.011821614 -0.010689718 4 6 -0.001026668 -0.010539969 0.004083267 5 6 -0.007991444 -0.022914966 -0.022579000 6 1 -0.003183508 -0.006194572 -0.000218655 7 1 -0.002730218 -0.000126043 -0.005807714 8 1 -0.001292727 0.002336414 0.004172081 9 1 0.005053806 -0.005062301 -0.001438162 10 8 0.006932130 0.006264560 -0.014203676 11 8 -0.017797144 -0.001577932 0.019593848 12 8 0.005107886 0.008216724 0.014186637 13 1 -0.005245090 -0.010071338 -0.006901882 14 8 -0.010393596 0.017231747 0.004525468 15 1 0.021094629 -0.002980386 -0.008743557 16 6 -0.025595623 0.056194746 0.127211976 17 8 -0.048621643 -0.042991148 -0.045892902 18 8 0.018976802 -0.004528133 0.013162861 19 6 0.010544027 0.009241343 0.000119533 20 1 -0.003107610 -0.001562170 -0.001801260 21 1 -0.003847605 0.002853098 -0.005336390 22 1 -0.000265393 -0.008189059 0.005262262 23 6 0.005749425 -0.012359260 0.008147871 24 6 0.025200484 0.008683836 -0.007753023 25 6 0.005036907 0.004407364 -0.008797791 26 6 -0.003437764 -0.012270628 0.007885479 27 6 0.000827058 -0.002500871 0.000070646 28 1 0.001358707 -0.002749555 -0.005442579 29 1 -0.000945221 -0.006021073 0.001682993 30 1 0.004924656 -0.000466980 -0.006307348 31 1 -0.007265762 0.001519816 -0.001403024 32 1 -0.007667117 0.003655061 0.000675349 33 8 -0.002549244 -0.002900691 0.015866548 34 8 -0.018820323 -0.006885534 -0.005521581 35 8 0.011056920 -0.000687200 0.008274798 36 1 -0.017584780 0.003569289 -0.002844966 37 8 0.005116867 -0.014474876 -0.010216525 38 1 -0.007031739 0.019533776 0.009957186 39 6 0.013530933 -0.003456992 -0.005443014 40 8 -0.002076444 0.012384215 0.002507541 41 8 -0.014866848 -0.000774913 0.007126916 42 6 0.008551112 -0.004470802 0.001922009 43 6 -0.006477895 0.032761564 -0.001951097 44 6 0.001083624 0.006616172 -0.005293997 45 6 -0.006710473 -0.009209509 0.012858924 46 6 0.000236678 -0.005086803 -0.005753067 47 1 0.000833885 0.005368794 -0.005738458 48 1 0.001423314 -0.006137412 -0.001892173 49 1 0.002923835 -0.000754546 -0.008895446 50 1 -0.003149724 0.006145611 -0.006324495 51 1 0.007461726 -0.013202578 0.013105490 52 8 0.011190483 -0.014793287 -0.005018257 53 8 0.002436458 -0.012447121 -0.001984955 54 8 0.018457226 0.001400586 0.000834338 55 1 -0.023187457 -0.001509598 0.003326659 56 8 0.001992980 0.009352076 0.021082519 57 1 -0.000566608 -0.003447264 -0.022251527 58 6 0.000041381 0.008655635 0.010540924 59 8 -0.004335493 0.004679190 -0.018539131 60 8 -0.007844518 -0.022144017 0.023837147 61 6 -0.000137643 0.008549763 -0.000225794 62 1 -0.001734820 0.002835797 -0.000816408 63 1 0.000583972 0.003785998 -0.000714295 64 1 -0.001110229 0.004464684 -0.002249516 65 6 -0.007949528 0.001709008 -0.008479304 66 6 0.004002583 -0.011157956 0.020200544 67 6 0.005279176 0.011571416 -0.004134698 68 6 -0.014130283 0.006452686 0.002026792 69 6 0.003163557 -0.006290235 -0.002448759 70 1 0.000576844 0.006095533 0.002058200 71 1 -0.004684715 -0.005787648 -0.002622457 72 1 0.005887405 -0.000986078 0.003446058 73 1 -0.004265634 -0.000471215 0.004694209 74 1 0.004693966 0.003816281 -0.004182330 75 8 -0.002452390 0.014782124 -0.011458863 76 8 0.016770786 -0.010558028 -0.012441304 77 1 -0.020425479 0.005319600 0.006759172 78 8 0.007914070 0.008446988 0.016981530 79 1 -0.010877216 -0.011848454 -0.016780257 80 8 -0.008673533 -0.006007667 -0.017808693 81 1 0.013319129 0.003626364 0.016847694 82 6 -0.000811126 0.003006163 0.003719234 83 8 -0.004621630 0.000209306 -0.001740644 84 8 0.017414295 0.002387500 -0.001281318 85 6 -0.004517251 -0.005247285 0.000640866 86 1 -0.002746278 -0.002554815 0.001722577 87 1 -0.002743823 -0.001549523 0.001388988 88 1 -0.001572855 -0.001632642 -0.000212184 89 6 0.001594093 -0.000003371 -0.001046348 90 1 -0.000820783 -0.001697022 -0.000622837 91 1 0.000283464 -0.002175691 -0.001280717 92 1 0.001051318 -0.000704807 -0.000274306 93 19 0.088667896 -0.005998795 -0.077173398 ------------------------------------------------------------------- Cartesian Forces: Max 0.127211976 RMS 0.014968002 Leave Link 716 at Thu Oct 23 02:20:21 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.073332835 RMS 0.009481283 Search for a local minimum. Step number 5 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .94813D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.33D-01 DEPred=-4.08D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.37D+00 DXNew= 1.4270D+00 4.1024D+00 Trust test= 1.06D+00 RLast= 1.37D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00298 0.00314 0.00334 0.00359 Eigenvalues --- 0.00404 0.00458 0.00477 0.00576 0.00712 Eigenvalues --- 0.00714 0.00837 0.00843 0.01083 0.01124 Eigenvalues --- 0.01236 0.01321 0.01352 0.01364 0.01395 Eigenvalues --- 0.01413 0.01493 0.01501 0.01551 0.01559 Eigenvalues --- 0.01565 0.01567 0.01571 0.01579 0.01583 Eigenvalues --- 0.01585 0.01656 0.01664 0.01694 0.01702 Eigenvalues --- 0.01724 0.01729 0.01855 0.01857 0.02143 Eigenvalues --- 0.02278 0.02308 0.02320 0.02499 0.02568 Eigenvalues --- 0.02663 0.02990 0.03077 0.03163 0.03175 Eigenvalues --- 0.03384 0.03571 0.03766 0.04016 0.04293 Eigenvalues --- 0.04407 0.04454 0.04463 0.04600 0.04663 Eigenvalues --- 0.04670 0.04723 0.04731 0.04765 0.04795 Eigenvalues --- 0.04882 0.04905 0.05037 0.05065 0.05136 Eigenvalues --- 0.05149 0.05272 0.05317 0.05358 0.05585 Eigenvalues --- 0.05679 0.05924 0.06070 0.06287 0.06352 Eigenvalues --- 0.06501 0.06562 0.06616 0.06676 0.06703 Eigenvalues --- 0.06818 0.06893 0.07001 0.07148 0.07196 Eigenvalues --- 0.07346 0.07391 0.07403 0.07560 0.08124 Eigenvalues --- 0.08545 0.08792 0.09300 0.09348 0.09638 Eigenvalues --- 0.09988 0.10067 0.10093 0.10118 0.10177 Eigenvalues --- 0.10396 0.10667 0.10743 0.10747 0.10752 Eigenvalues --- 0.11003 0.11088 0.11306 0.12449 0.12715 Eigenvalues --- 0.13145 0.13318 0.14137 0.15310 0.15374 Eigenvalues --- 0.15838 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16012 0.16222 0.16711 Eigenvalues --- 0.16847 0.17103 0.17448 0.17921 0.18146 Eigenvalues --- 0.18534 0.18715 0.19072 0.19323 0.19579 Eigenvalues --- 0.19756 0.20064 0.20361 0.20573 0.20630 Eigenvalues --- 0.21114 0.21256 0.22423 0.23845 0.24647 Eigenvalues --- 0.24738 0.24982 0.24991 0.24995 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25002 0.25004 0.25298 0.25345 0.25496 Eigenvalues --- 0.25498 0.25504 0.25805 0.26097 0.26329 Eigenvalues --- 0.26451 0.26623 0.26788 0.26954 0.27066 Eigenvalues --- 0.28302 0.29087 0.29350 0.30036 0.30393 Eigenvalues --- 0.31205 0.31332 0.31388 0.31452 0.31573 Eigenvalues --- 0.31688 0.31751 0.31758 0.31780 0.31810 Eigenvalues --- 0.31859 0.31898 0.31925 0.31937 0.31950 Eigenvalues --- 0.31984 0.32123 0.32161 0.34004 0.34025 Eigenvalues --- 0.34056 0.34107 0.34127 0.34213 0.34217 Eigenvalues --- 0.34227 0.34231 0.34237 0.34314 0.34384 Eigenvalues --- 0.34394 0.38965 0.39411 0.39871 0.40477 Eigenvalues --- 0.40924 0.41127 0.41620 0.41685 0.41822 Eigenvalues --- 0.42060 0.42448 0.42849 0.43325 0.43891 Eigenvalues --- 0.44020 0.44059 0.44131 0.44170 0.44282 Eigenvalues --- 0.44305 0.45086 0.45179 0.45629 0.45739 Eigenvalues --- 0.45970 0.46066 0.46413 0.50376 0.51796 Eigenvalues --- 0.53794 0.53879 0.54336 0.55220 0.57076 Eigenvalues --- 0.57384 0.57586 0.57635 0.57951 0.58107 Eigenvalues --- 0.58229 0.58291 0.58644 0.74320 0.93937 Eigenvalues --- 0.96076 0.97113 8.95769 RFO step: Lambda=-1.28317996D-01 EMin= 2.30005782D-03 Quartic linear search produced a step of 0.13430. Iteration 1 RMS(Cart)= 0.23087632 RMS(Int)= 0.00885584 Iteration 2 RMS(Cart)= 0.03571469 RMS(Int)= 0.00119205 Iteration 3 RMS(Cart)= 0.00058625 RMS(Int)= 0.00118133 Iteration 4 RMS(Cart)= 0.00000607 RMS(Int)= 0.00118133 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00118133 ITry= 1 IFail=0 DXMaxC= 1.63D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52293 0.01214 -0.00048 0.01869 0.01799 2.54092 R2 2.57873 -0.01347 -0.00220 -0.01922 -0.02149 2.55724 R3 2.69874 0.03016 -0.00265 0.07113 0.07043 2.76917 R4 6.24064 0.01388 0.00140 0.07484 0.07436 6.31500 R5 2.95378 -0.00157 -0.00038 -0.00068 -0.00093 2.95286 R6 2.03644 0.00560 -0.00379 0.01714 0.01335 2.04979 R7 2.77499 -0.01906 0.00871 -0.04778 -0.03931 2.73568 R8 2.79755 -0.04181 0.00636 -0.07018 -0.06382 2.73372 R9 2.94691 -0.00713 -0.00128 -0.01922 -0.02007 2.92684 R10 2.04771 0.00601 -0.00327 0.01804 0.01477 2.06249 R11 2.69838 -0.00634 0.00356 -0.01416 -0.01061 2.68777 R12 2.86769 -0.00027 0.00059 -0.00775 -0.00726 2.86043 R13 2.05443 0.00493 -0.00321 0.01520 0.01199 2.06642 R14 2.74733 -0.01761 0.00408 -0.03781 -0.03373 2.71359 R15 2.03493 0.00382 -0.00174 0.01071 0.00897 2.04390 R16 2.70979 -0.00781 0.00290 -0.01209 -0.00919 2.70060 R17 1.87441 -0.01309 0.00357 -0.02360 -0.02003 1.85439 R18 1.88346 -0.02296 0.00559 -0.03931 -0.03372 1.84974 R19 2.71139 -0.02255 0.00948 -0.04185 -0.03237 2.67902 R20 2.27186 0.03529 -0.01504 0.04484 0.03169 2.30356 R21 5.32509 0.05420 0.06493 0.18706 0.25307 5.57816 R22 2.67861 0.00167 0.00032 0.00548 0.00580 2.68441 R23 3.87651 0.04386 0.15224 0.05508 0.20635 4.08286 R24 2.05945 0.00078 -0.00015 0.00319 0.00304 2.06250 R25 2.08703 -0.00670 0.00049 -0.01620 -0.01570 2.07133 R26 2.09830 -0.00945 0.00072 -0.02371 -0.02300 2.07531 R27 2.90535 -0.01271 -0.00243 -0.01243 -0.01481 2.89054 R28 2.06151 0.00541 -0.00271 0.01594 0.01323 2.07474 R29 2.74068 -0.01112 0.00154 -0.00356 -0.00200 2.73868 R30 2.89248 0.00394 -0.00102 0.01236 0.01135 2.90383 R31 2.88581 0.00157 -0.00303 0.00676 0.00376 2.88957 R32 2.05628 0.00426 -0.00370 0.01353 0.00983 2.06611 R33 2.73635 -0.01312 0.00307 -0.02642 -0.02337 2.71298 R34 2.70994 -0.02896 0.00251 -0.03970 -0.03719 2.67276 R35 2.94798 -0.00237 -0.00154 -0.01015 -0.01172 2.93625 R36 2.05696 0.00586 -0.00300 0.01722 0.01422 2.07117 R37 2.70520 -0.00770 0.00242 -0.01704 -0.01462 2.69057 R38 2.91364 0.00154 -0.00227 0.00230 -0.00001 2.91363 R39 2.05587 0.00651 -0.00338 0.01929 0.01591 2.07178 R40 2.70068 -0.00306 0.00242 -0.00778 -0.00536 2.69532 R41 2.04576 0.00652 -0.00343 0.01936 0.01593 2.06168 R42 2.70593 -0.00644 -0.00060 0.00692 0.00633 2.71226 R43 1.86712 -0.01809 0.00392 -0.03140 -0.02748 1.83964 R44 1.88277 -0.02300 0.00521 -0.03979 -0.03458 1.84819 R45 2.50766 0.00531 -0.00308 0.01114 0.00807 2.51573 R46 2.28932 0.01565 -0.00102 0.01669 0.01567 2.30499 R47 2.74819 -0.00554 0.00450 -0.01345 -0.00895 2.73923 R48 2.91052 0.00500 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0.09841 1.77189 D15 -2.29782 0.00021 0.00067 0.02512 0.02011 -2.27771 D16 1.79941 0.00370 -0.00104 0.02442 0.02335 1.82276 D17 -0.28275 0.00341 0.00095 0.02576 0.02669 -0.25606 D18 -2.26769 0.00052 0.00105 0.00981 0.01084 -2.25686 D19 -0.23437 -0.00106 0.00206 -0.00155 0.00060 -0.23377 D20 -2.31652 -0.00135 0.00405 -0.00020 0.00394 -2.31258 D21 1.98172 -0.00425 0.00415 -0.01615 -0.01191 1.96980 D22 -2.24678 0.00652 -0.00949 0.03528 0.02579 -2.22099 D23 1.95425 0.00623 -0.00750 0.03663 0.02913 1.98338 D24 -0.03070 0.00334 -0.00740 0.02068 0.01328 -0.01742 D25 -0.51893 -0.00016 0.00097 -0.00705 -0.00687 -0.52580 D26 -2.63304 -0.00738 0.00216 -0.03688 -0.03503 -2.66806 D27 1.63180 -0.00791 -0.00213 -0.02616 -0.02902 1.60278 D28 -1.00026 -0.00375 0.00331 -0.00655 -0.00332 -1.00358 D29 1.24132 -0.00185 -0.00376 0.00789 0.00413 1.24545 D30 -3.11965 -0.00850 0.00296 -0.01198 -0.00894 -3.12859 D31 0.81264 -0.00068 -0.00135 0.00396 0.00291 0.81554 D32 2.88479 0.00033 -0.00023 0.00661 0.00652 2.89130 D33 -1.32301 0.00202 -0.00079 0.01505 0.01440 -1.30861 D34 2.89347 -0.00114 -0.00158 0.00020 -0.00122 2.89224 D35 -1.31757 -0.00013 -0.00046 0.00284 0.00239 -1.31518 D36 0.75782 0.00155 -0.00102 0.01129 0.01027 0.76809 D37 -1.42264 0.00066 -0.00028 0.01145 0.01128 -1.41136 D38 0.64951 0.00166 0.00084 0.01410 0.01489 0.66440 D39 2.72490 0.00335 0.00028 0.02254 0.02277 2.74766 D40 -0.90940 0.00368 -0.00147 0.01737 0.01584 -0.89356 D41 1.34394 -0.00152 0.00183 -0.00171 0.00016 1.34410 D42 -2.93160 0.00103 -0.00029 0.00701 0.00674 -2.92486 D43 -0.67709 -0.00204 -0.00022 -0.01086 -0.01123 -0.68832 D44 2.40023 -0.00284 0.00051 -0.02094 -0.02095 2.37928 D45 -2.72497 0.00072 -0.00005 0.00234 0.00250 -2.72248 D46 0.35235 -0.00009 0.00068 -0.00774 -0.00722 0.34512 D47 1.39890 -0.00177 -0.00058 -0.01312 -0.01356 1.38534 D48 -1.80697 -0.00258 0.00015 -0.02319 -0.02328 -1.83025 D49 -2.83168 -0.00175 0.00085 -0.00844 -0.00767 -2.83935 D50 1.35147 0.00194 -0.00062 0.00581 0.00524 1.35672 D51 -0.79583 -0.00201 -0.00115 -0.01249 -0.01361 -0.80945 D52 2.77002 -0.01097 0.00313 -0.01882 -0.01561 2.75441 D53 -1.44298 -0.00741 0.00499 -0.01961 -0.01468 -1.45767 D54 0.67720 -0.00336 0.00107 -0.00526 -0.00422 0.67298 D55 -3.11170 0.00593 0.00187 0.04988 0.05492 -3.05679 D56 0.08144 0.00423 0.00570 0.01572 0.02967 0.11111 D57 -0.09949 -0.00928 -0.00721 -0.06005 -0.07867 -0.17816 D58 2.97894 0.00177 0.00062 -0.01271 -0.00625 2.97269 D59 -3.13267 -0.00024 0.00001 -0.00210 -0.00214 -3.13481 D60 -1.06867 0.00037 0.00083 0.00054 0.00140 -1.06727 D61 1.08243 -0.00076 -0.00083 -0.00410 -0.00491 1.07752 D62 -3.07827 0.00071 0.00017 0.00185 0.00190 -3.07637 D63 1.08138 -0.00050 0.00032 0.00119 0.00139 1.08277 D64 -0.96769 -0.00287 0.00165 -0.01359 -0.01204 -0.97972 D65 1.13787 -0.00443 0.00108 -0.01332 -0.01230 1.12557 D66 -0.98566 -0.00564 0.00122 -0.01398 -0.01281 -0.99847 D67 -3.03473 -0.00801 0.00256 -0.02877 -0.02624 -3.06097 D68 -0.98910 -0.00017 -0.00218 -0.00249 -0.00457 -0.99367 D69 -3.11264 -0.00138 -0.00203 -0.00315 -0.00507 -3.11771 D70 1.12148 -0.00376 -0.00070 -0.01794 -0.01850 1.10298 D71 0.22462 0.00661 -0.00097 0.01960 0.01874 0.24336 D72 -1.84963 0.00250 0.00052 0.01158 0.01206 -1.83757 D73 2.46594 -0.00437 0.00219 -0.01912 -0.01693 2.44901 D74 3.05754 0.00122 0.00215 0.02322 0.02546 3.08300 D75 -0.07414 0.00050 0.00120 0.01848 0.01980 -0.05435 D76 -1.11397 -0.00036 0.00045 0.00656 0.00682 -1.10714 D77 2.03753 -0.00107 -0.00050 0.00181 0.00116 2.03869 D78 0.87506 0.00630 0.00036 0.02711 0.02752 0.90258 D79 -2.25662 0.00558 -0.00060 0.02237 0.02185 -2.23477 D80 1.10326 -0.00387 -0.00061 -0.02377 -0.02431 1.07895 D81 -0.96771 -0.00013 -0.00048 -0.01203 -0.01250 -0.98021 D82 -3.12543 -0.00272 -0.00054 -0.02399 -0.02452 3.13324 D83 -1.05598 -0.00428 0.00230 -0.00830 -0.00590 -1.06189 D84 -3.12696 -0.00054 0.00243 0.00344 0.00591 -3.12105 D85 0.99851 -0.00313 0.00237 -0.00852 -0.00611 0.99240 D86 3.06736 -0.00012 -0.00065 -0.01053 -0.01107 3.05629 D87 0.99639 0.00362 -0.00052 0.00122 0.00074 0.99712 D88 -1.16134 0.00104 -0.00058 -0.01074 -0.01128 -1.17261 D89 0.83065 -0.00229 -0.00046 -0.01632 -0.01669 0.81396 D90 -1.25795 -0.00068 0.00163 -0.01426 -0.01250 -1.27045 D91 3.10627 0.00957 -0.00456 -0.02186 -0.02626 3.08000 D92 1.05379 0.01125 -0.00223 0.02269 0.02052 1.07431 D93 3.08387 0.00976 -0.00261 0.02413 0.02140 3.10526 D94 -1.11963 0.00112 -0.00055 0.00409 0.00360 -1.11604 D95 0.27531 0.00299 -0.00038 0.00086 0.00048 0.27579 D96 2.33502 0.00192 -0.00065 0.00104 0.00049 2.33551 D97 -1.83866 0.00405 -0.00009 0.01061 0.01055 -1.82810 D98 2.32222 0.00044 -0.00017 0.00111 0.00093 2.32315 D99 -1.90126 -0.00063 -0.00043 0.00129 0.00095 -1.90032 D100 0.20825 0.00150 0.00013 0.01085 0.01101 0.21926 D101 -1.86963 0.00231 0.00018 0.00806 0.00821 -1.86141 D102 0.19008 0.00124 -0.00009 0.00824 0.00823 0.19831 D103 2.29959 0.00337 0.00047 0.01780 0.01829 2.31788 D104 1.33746 0.00273 -0.00032 0.00623 0.00588 1.34334 D105 -2.86916 -0.00121 0.00057 0.00609 0.00666 -2.86249 D106 -0.78984 -0.00030 0.00008 -0.00275 -0.00264 -0.79248 D107 -1.36456 0.00709 -0.00547 0.01108 0.00551 -1.35905 D108 0.70544 -0.00432 0.00150 -0.01166 -0.01028 0.69516 D109 2.76946 -0.00098 -0.00067 0.00109 0.00030 2.76977 D110 2.84031 0.00959 -0.00404 0.02561 0.02163 2.86194 D111 -1.37287 -0.00182 0.00293 0.00287 0.00583 -1.36704 D112 0.69115 0.00152 0.00076 0.01562 0.01642 0.70757 D113 0.79301 0.00842 -0.00424 0.01847 0.01429 0.80730 D114 2.86301 -0.00299 0.00273 -0.00427 -0.00151 2.86150 D115 -1.35615 0.00034 0.00056 0.00848 0.00908 -1.34707 D116 -1.24566 -0.00310 0.00095 -0.00563 -0.00479 -1.25045 D117 2.83312 0.00336 -0.00082 0.00935 0.00854 2.84166 D118 0.83788 -0.00037 -0.00026 -0.00502 -0.00519 0.83269 D119 2.48868 -0.00562 0.00400 0.00984 0.01394 2.50262 D120 -1.69661 -0.00374 0.00357 0.01089 0.01427 -1.68234 D121 0.42247 0.00007 0.00200 0.00215 0.00423 0.42670 D122 -3.11293 -0.00215 -0.00141 -0.01556 -0.01702 -3.12996 D123 0.01921 -0.00154 -0.00058 -0.01118 -0.01170 0.00750 D124 -1.12885 0.00099 0.00080 0.00445 0.00521 -1.12364 D125 0.99502 -0.00050 -0.00073 -0.00161 -0.00230 0.99272 D126 3.07261 0.00001 -0.00010 0.00052 0.00042 3.07303 D127 -2.52829 0.00407 -0.00056 -0.00883 -0.00933 -2.53762 D128 1.62966 0.00122 -0.00088 0.00628 0.00548 1.63514 D129 -0.43720 -0.00098 0.00039 -0.00123 -0.00075 -0.43794 D130 1.66171 0.00519 -0.00070 -0.00742 -0.00817 1.65354 D131 -0.46354 0.00234 -0.00102 0.00770 0.00664 -0.45690 D132 -2.53039 0.00014 0.00024 0.00018 0.00041 -2.52998 D133 -0.49007 0.00031 -0.00253 -0.03245 -0.03499 -0.52505 D134 -2.61531 -0.00254 -0.00285 -0.01734 -0.02018 -2.63549 D135 1.60102 -0.00474 -0.00159 -0.02485 -0.02641 1.57462 D136 1.15434 0.00064 0.00147 0.00176 0.00326 1.15759 D137 -0.95171 0.00263 0.00023 0.01816 0.01845 -0.93326 D138 -2.97999 -0.00049 0.00084 0.03816 0.03895 -2.94104 D139 1.67908 0.00027 -0.00026 0.00092 0.00070 1.67977 D140 -1.51687 0.00363 -0.00064 0.01595 0.01573 -1.50113 D141 -2.53964 -0.00310 -0.00075 -0.01503 -0.01599 -2.55563 D142 0.54760 0.00025 -0.00114 -0.00001 -0.00095 0.54665 D143 -0.49900 0.00112 -0.00115 -0.01031 -0.01188 -0.51088 D144 2.58825 0.00448 -0.00154 0.00471 0.00315 2.59140 D145 1.63182 0.00015 -0.00011 0.00031 0.00016 1.63199 D146 -0.43368 0.00096 0.00059 0.00336 0.00395 -0.42973 D147 -2.57225 -0.00050 0.00013 -0.00533 -0.00521 -2.57746 D148 -0.39711 -0.00008 0.00048 -0.00319 -0.00275 -0.39985 D149 -2.46261 0.00073 0.00118 -0.00015 0.00104 -2.46157 D150 1.68200 -0.00073 0.00072 -0.00883 -0.00812 1.67388 D151 -2.51061 -0.00231 -0.00195 -0.01233 -0.01433 -2.52494 D152 1.70708 -0.00149 -0.00124 -0.00928 -0.01054 1.69653 D153 -0.43150 -0.00295 -0.00171 -0.01797 -0.01970 -0.45120 D154 -0.66895 -0.00337 -0.00083 -0.01028 -0.01119 -0.68014 D155 -2.78010 -0.00283 -0.00018 -0.01215 -0.01239 -2.79248 D156 1.40646 0.00073 -0.00160 0.00573 0.00406 1.41052 D157 -2.75786 0.00135 0.00006 0.00297 0.00307 -2.75479 D158 -0.61772 -0.00007 -0.00133 -0.00044 -0.00179 -0.61950 D159 1.39261 -0.00213 0.00131 -0.00863 -0.00735 1.38527 D160 1.01552 0.00118 0.00123 0.00719 0.00839 1.02391 D161 3.10627 -0.00022 0.00003 -0.00150 -0.00140 3.10487 D162 -1.22449 0.00210 0.00090 0.01047 0.01138 -1.21311 D163 3.06289 0.00103 0.00060 0.00883 0.00938 3.07227 D164 -1.12955 -0.00037 -0.00060 0.00015 -0.00041 -1.12996 D165 0.82288 0.00195 0.00027 0.01212 0.01237 0.83525 D166 -1.14386 0.00207 0.00153 0.01425 0.01574 -1.12812 D167 0.94689 0.00067 0.00033 0.00557 0.00595 0.95284 D168 2.89932 0.00299 0.00119 0.01754 0.01873 2.91805 D169 1.12597 -0.00158 -0.00102 -0.01076 -0.01177 1.11420 D170 -3.02764 -0.00149 -0.00002 -0.01303 -0.01305 -3.04069 D171 -0.97557 -0.00218 -0.00041 -0.01636 -0.01678 -0.99235 D172 -2.63041 0.00222 -0.00150 -0.02065 -0.02214 -2.65256 D173 -0.56858 -0.00184 -0.00051 -0.00323 -0.00369 -0.57227 D174 1.50548 -0.00073 -0.00038 -0.00500 -0.00535 1.50013 D175 1.57405 0.00480 -0.00005 -0.00188 -0.00193 1.57213 D176 -2.64730 0.00074 0.00094 0.01554 0.01652 -2.63078 D177 -0.57323 0.00185 0.00107 0.01377 0.01486 -0.55837 D178 -0.41100 0.00145 -0.00100 -0.02009 -0.02110 -0.43210 D179 1.65083 -0.00261 -0.00001 -0.00266 -0.00265 1.64818 D180 -2.55829 -0.00151 0.00012 -0.00444 -0.00431 -2.56260 D181 1.17594 -0.00221 0.00046 -0.00236 -0.00194 1.17400 D182 -1.04728 0.00223 -0.00040 0.00270 0.00230 -1.04497 D183 -3.09800 -0.00106 -0.00019 -0.00847 -0.00862 -3.10662 D184 1.63702 -0.00272 0.00069 -0.01656 -0.01528 1.62175 D185 -2.61531 -0.00063 0.00109 -0.00197 -0.00130 -2.61660 D186 -0.56296 0.00179 0.00028 0.01117 0.01127 -0.55169 D187 -0.32043 0.00301 0.00018 0.01355 0.01313 -0.30730 D188 2.87892 -0.00226 0.00117 -0.00723 -0.00546 2.87346 D189 -0.66393 -0.00143 0.00002 -0.00770 -0.00758 -0.67150 D190 1.48540 0.00043 -0.00045 0.00175 0.00120 1.48659 D191 -2.73947 0.00034 0.00011 0.00072 0.00084 -2.73864 D192 3.00486 0.00515 -0.00018 0.02830 0.02770 3.03256 D193 1.00564 -0.00125 0.00006 -0.00173 -0.00187 1.00377 D194 -1.07139 -0.00086 -0.00002 -0.00513 -0.00539 -1.07678 D195 0.92158 0.00622 0.00010 0.03065 0.03081 0.95240 D196 -1.07764 -0.00018 0.00035 0.00062 0.00124 -1.07640 D197 3.12852 0.00021 0.00027 -0.00278 -0.00228 3.12624 D198 -1.21483 0.00438 -0.00007 0.02880 0.02857 -1.18626 D199 3.06913 -0.00202 0.00018 -0.00123 -0.00100 3.06813 D200 0.99210 -0.00163 0.00010 -0.00463 -0.00452 0.98758 D201 1.01306 0.00607 -0.00020 0.02273 0.02244 1.03550 D202 -1.02892 0.00414 0.00070 0.02109 0.02159 -1.00733 D203 -2.99649 -0.00900 0.00098 -0.03602 -0.03518 -3.03167 D204 -2.96994 0.00108 -0.00003 0.00519 0.00497 -2.96497 D205 0.11745 0.00169 0.00024 0.01029 0.01043 0.12787 D206 -0.89785 -0.00223 -0.00025 -0.00954 -0.01053 -0.90838 D207 2.18953 -0.00162 0.00003 -0.00445 -0.00508 2.18446 D208 1.12870 0.00291 -0.00024 0.01788 0.01845 1.14714 D209 -2.06710 0.00351 0.00004 0.02297 0.02390 -2.04321 D210 2.82656 0.00162 0.00027 0.01126 0.01159 2.83815 D211 0.72347 0.00274 0.00128 0.01915 0.02044 0.74391 D212 -1.23652 0.00097 0.00050 0.00950 0.01001 -1.22651 D213 0.82185 0.00205 0.00045 0.01176 0.01224 0.83409 D214 -1.28124 0.00317 0.00146 0.01964 0.02109 -1.26015 D215 3.04196 0.00141 0.00067 0.01000 0.01066 3.05262 D216 -1.29315 0.00025 -0.00205 0.00352 0.00151 -1.29164 D217 2.88695 0.00138 -0.00104 0.01140 0.01036 2.89731 D218 0.92696 -0.00039 -0.00182 0.00176 -0.00007 0.92689 D219 -0.87609 -0.00411 -0.00021 -0.02395 -0.02407 -0.90017 D220 -2.97953 -0.00166 -0.00009 -0.01410 -0.01409 -2.99363 D221 1.18791 0.00085 -0.00226 -0.00127 -0.00351 1.18440 D222 -2.64742 -0.00041 0.00025 -0.00124 -0.00099 -2.64842 D223 -0.50325 -0.00093 -0.00195 -0.00561 -0.00756 -0.51081 D224 1.48967 -0.00026 0.00134 -0.00518 -0.00384 1.48583 D225 -0.93185 0.00320 -0.00060 0.01555 0.01494 -0.91692 D226 1.17216 0.00039 -0.00088 0.00066 -0.00027 1.17189 D227 -3.11033 0.00148 -0.00012 0.00815 0.00799 -3.10234 D228 1.16981 0.00123 -0.00070 0.00494 0.00424 1.17405 D229 -3.00937 -0.00158 -0.00098 -0.00995 -0.01097 -3.02033 D230 -1.00867 -0.00049 -0.00022 -0.00246 -0.00271 -1.01138 D231 -3.11012 0.00192 0.00031 0.01014 0.01048 -3.09964 D232 -1.00611 -0.00090 0.00004 -0.00475 -0.00473 -1.01084 D233 0.99458 0.00019 0.00080 0.00274 0.00353 0.99811 D234 -1.21541 0.00146 0.00021 0.01170 0.01199 -1.20342 D235 0.98229 0.00152 0.00078 0.01108 0.01180 0.99409 D236 3.04431 0.00157 0.00012 0.01141 0.01150 3.05582 D237 -1.10394 0.00278 -0.00050 0.00858 0.00789 -1.09605 D238 1.03654 -0.00313 -0.00041 -0.01583 -0.01632 1.02022 D239 3.11537 -0.00052 0.00013 -0.00428 -0.00432 3.11105 D240 3.06771 0.00458 0.00025 0.02041 0.02054 3.08826 D241 -1.07499 -0.00134 0.00033 -0.00400 -0.00367 -1.07866 D242 1.00384 0.00127 0.00088 0.00755 0.00833 1.01217 D243 1.09050 0.00233 -0.00089 0.00869 0.00772 1.09822 D244 -3.05221 -0.00358 -0.00080 -0.01572 -0.01650 -3.06870 D245 -0.97337 -0.00097 -0.00026 -0.00417 -0.00450 -0.97787 D246 0.93014 0.00005 0.00014 0.00119 0.00137 0.93151 D247 -1.23483 0.00007 0.00004 0.00006 0.00013 -1.23470 D248 3.00328 0.00017 -0.00031 0.00072 0.00034 3.00362 D249 0.00878 0.00151 -0.00012 0.01028 0.01004 0.01882 D250 -3.07945 0.00038 0.00013 0.00324 0.00351 -3.07594 D251 3.09691 -0.00093 -0.00018 -0.00563 -0.00580 3.09110 D252 -1.11459 -0.00063 0.00036 -0.00472 -0.00432 -1.11891 D253 1.03424 0.00013 -0.00027 -0.00038 -0.00070 1.03354 Item Value Threshold Converged? Maximum Force 0.073333 0.000450 NO RMS Force 0.009481 0.000300 NO Maximum Displacement 1.632272 0.001800 NO RMS Displacement 0.258302 0.001200 NO Predicted change in Energy=-8.349169D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:20:22 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.338842 -0.138230 1.126538 2 6 0 -5.564030 -1.583349 -0.576847 3 6 0 -6.831855 -1.147547 -1.379572 4 6 0 -8.029738 -0.743769 -0.484654 5 6 0 -7.534879 0.184494 0.603764 6 1 0 -7.143972 -1.999289 -1.986467 7 1 0 -8.741129 -0.224004 -1.132348 8 1 0 -8.068151 1.080665 0.890686 9 1 0 -5.417040 -2.658036 -0.581469 10 8 0 -5.621042 -1.246384 0.829894 11 8 0 -4.357236 -0.881451 -0.955940 12 8 0 -6.557035 -0.118587 -2.322267 13 1 0 -6.082634 0.625370 -1.892827 14 8 0 -8.596529 -1.950627 0.048506 15 1 0 -9.495412 -1.744868 0.376829 16 6 0 -5.863566 0.765407 2.177681 17 8 0 -6.898708 1.169941 3.057819 18 8 0 -4.747933 1.189046 2.426340 19 6 0 -6.576797 2.130362 4.053745 20 1 0 -7.507350 2.278557 4.604490 21 1 0 -5.801000 1.762196 4.734941 22 1 0 -6.252450 3.081311 3.610406 23 6 0 -2.966862 0.343616 -2.437141 24 6 0 -1.488388 -0.992774 -0.999973 25 6 0 -1.565933 -2.095907 -2.056010 26 6 0 -3.014800 -2.137730 -2.615763 27 6 0 -3.861210 -0.889256 -2.296169 28 1 0 -2.625562 0.398859 -3.479188 29 1 0 -1.344797 -3.050452 -1.564891 30 1 0 -2.934255 -2.192838 -3.707750 31 1 0 -4.679568 -0.832071 -3.015399 32 1 0 -2.183402 -1.265374 -0.201201 33 8 0 -1.797303 0.282028 -1.583526 34 8 0 -0.278917 -0.849276 -0.280942 35 8 0 -0.716023 -1.875610 -3.176859 36 1 0 0.200260 -2.091433 -2.928775 37 8 0 -3.757198 -3.246345 -2.111621 38 1 0 -3.406862 -4.060294 -2.525476 39 6 0 -3.653499 1.680837 -2.118351 40 8 0 -2.768732 2.672004 -2.202296 41 8 0 -4.827360 1.836202 -1.825607 42 6 0 1.761985 0.404216 0.103750 43 6 0 3.747280 -0.952543 0.259711 44 6 0 3.322791 -1.545081 -1.101551 45 6 0 1.818897 -1.826543 -1.136906 46 6 0 0.987332 -0.531819 -0.877445 47 1 0 2.347196 1.114378 -0.484886 48 1 0 3.854256 -2.496635 -1.217841 49 1 0 1.588906 -2.205292 -2.136040 50 1 0 0.849580 -0.007832 -1.824835 51 1 0 4.082883 -1.725172 0.949936 52 8 0 2.647898 -0.323108 0.949716 53 8 0 4.771686 -0.023552 0.008127 54 8 0 3.576212 -0.675919 -2.196169 55 1 0 4.545124 -0.557606 -2.248480 56 8 0 1.465693 -2.907520 -0.282251 57 1 0 1.616212 -2.626888 0.642694 58 6 0 0.802287 1.264699 0.931700 59 8 0 0.379386 0.955756 2.190181 60 8 0 0.422356 2.309369 0.454677 61 6 0 0.444994 -0.350963 2.831225 62 1 0 0.223526 -1.145764 2.122592 63 1 0 1.419696 -0.497562 3.292005 64 1 0 -0.327841 -0.312571 3.602627 65 6 0 6.924122 -0.563484 1.117694 66 6 0 8.026405 0.813696 -0.532591 67 6 0 6.878767 1.839590 -0.484961 68 6 0 6.100959 1.755287 0.836461 69 6 0 5.655889 0.301414 1.086955 70 1 0 7.562150 -0.144089 1.909714 71 1 0 6.194020 1.634649 -1.312364 72 1 0 6.740129 2.078148 1.665130 73 1 0 5.129517 0.240666 2.044046 74 1 0 8.377110 0.657580 -1.554181 75 8 0 7.611978 -0.509448 -0.135070 76 8 0 9.040050 1.300436 0.326103 77 1 0 9.905985 0.977029 0.010382 78 8 0 7.374826 3.132942 -0.771160 79 1 0 7.937283 3.402919 -0.016725 80 8 0 5.007451 2.655068 0.884227 81 1 0 4.466163 2.493199 0.086368 82 6 0 6.701045 -2.045757 1.458684 83 8 0 7.759972 -2.843956 1.712212 84 8 0 5.593375 -2.521570 1.558182 85 6 0 9.148999 -2.437076 1.720039 86 1 0 9.692505 -3.335277 2.014019 87 1 0 9.462606 -2.112309 0.730650 88 1 0 9.329566 -1.647374 2.455176 89 6 0 -3.243478 4.011431 -1.916438 90 1 0 -3.986170 4.314820 -2.657138 91 1 0 -3.684750 4.060605 -0.916878 92 1 0 -2.359690 4.644148 -1.971705 93 19 0 -3.178472 0.935421 0.963307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1120630 0.0217867 0.0212072 Leave Link 202 at Thu Oct 23 02:20:22 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8770.9201082267 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 02:20:22 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 747 758 766 775 782 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 02:20:24 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:20:25 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.026360 -0.000318 -0.007033 Rot= 0.999992 -0.003240 -0.001579 -0.001980 Ang= -0.47 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.76185356882 Leave Link 401 at Thu Oct 23 02:20:42 2014, MaxMem= 1048576000 cpu: 141.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.77705671359 DIIS: error= 8.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.77705671359 IErMin= 1 ErrMin= 8.28D-03 ErrMax= 8.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 BMatP= 1.16D-01 IDIUse=3 WtCom= 9.17D-01 WtEn= 8.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.861 Goal= None Shift= 0.000 GapD= 0.861 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.43D-04 MaxDP=3.77D-02 OVMax= 6.13D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.42D-04 CP: 9.98D-01 E= -3495.97590366160 Delta-E= -0.198846948015 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3495.97590366160 IErMin= 2 ErrMin= 1.43D-03 ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-03 BMatP= 1.16D-01 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 Coeff-Com: -0.691D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.682D-02 0.101D+01 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.77D-04 MaxDP=2.30D-02 DE=-1.99D-01 OVMax= 2.54D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.76D-04 CP: 9.98D-01 1.03D+00 E= -3495.97177383224 Delta-E= 0.004129829362 Rises=F Damp=F DIIS: error= 2.94D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3495.97590366160 IErMin= 2 ErrMin= 1.43D-03 ErrMax= 2.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-02 BMatP= 4.86D-03 IDIUse=3 WtCom= 1.56D-01 WtEn= 8.44D-01 Coeff-Com: -0.437D-01 0.645D+00 0.398D+00 Coeff-En: 0.000D+00 0.650D+00 0.350D+00 Coeff: -0.681D-02 0.649D+00 0.358D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=1.55D-02 DE= 4.13D-03 OVMax= 1.93D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.78D-05 CP: 9.98D-01 1.06D+00 4.66D-01 E= -3495.98058679394 Delta-E= -0.008812961705 Rises=F Damp=F DIIS: error= 3.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3495.98058679394 IErMin= 4 ErrMin= 3.70D-04 ErrMax= 3.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 4.86D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03 Coeff-Com: -0.219D-01 0.266D+00 0.171D+00 0.585D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.219D-01 0.265D+00 0.170D+00 0.587D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=3.54D-03 DE=-8.81D-03 OVMax= 3.88D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.83D-05 CP: 9.98D-01 1.07D+00 4.51D-01 6.62D-01 E= -3495.98068285315 Delta-E= -0.000096059206 Rises=F Damp=F DIIS: error= 2.49D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3495.98068285315 IErMin= 5 ErrMin= 2.49D-04 ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-05 BMatP= 1.89D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: -0.678D-02 0.658D-01 0.449D-01 0.398D+00 0.498D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.312D+00 0.688D+00 Coeff: -0.677D-02 0.657D-01 0.448D-01 0.397D+00 0.499D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=9.68D-06 MaxDP=1.61D-03 DE=-9.61D-05 OVMax= 1.51D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.24D-06 CP: 9.98D-01 1.07D+00 4.54D-01 7.69D-01 6.15D-01 E= -3495.98074574081 Delta-E= -0.000062887664 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3495.98074574081 IErMin= 6 ErrMin= 3.31D-05 ErrMax= 3.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 8.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-02 0.132D-01 0.992D-02 0.163D+00 0.260D+00 0.556D+00 Coeff: -0.182D-02 0.132D-01 0.992D-02 0.163D+00 0.260D+00 0.556D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=2.55D-06 MaxDP=2.04D-04 DE=-6.29D-05 OVMax= 2.76D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 9.98D-01 1.07D+00 4.58D-01 7.86D-01 6.52D-01 CP: 7.06D-01 E= -3495.98074857777 Delta-E= -0.000002836958 Rises=F Damp=F DIIS: error= 9.81D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3495.98074857777 IErMin= 7 ErrMin= 9.81D-06 ErrMax= 9.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-07 BMatP= 3.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.988D-04-0.390D-02-0.208D-02 0.258D-01 0.613D-01 0.286D+00 Coeff-Com: 0.633D+00 Coeff: 0.988D-04-0.390D-02-0.208D-02 0.258D-01 0.613D-01 0.286D+00 Coeff: 0.633D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=8.15D-07 MaxDP=9.44D-05 DE=-2.84D-06 OVMax= 1.13D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.52D-07 CP: 9.98D-01 1.07D+00 4.58D-01 7.88D-01 6.60D-01 CP: 7.67D-01 7.13D-01 E= -3495.98074889443 Delta-E= -0.000000316657 Rises=F Damp=F DIIS: error= 4.82D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3495.98074889443 IErMin= 8 ErrMin= 4.82D-06 ErrMax= 4.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-08 BMatP= 4.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-03-0.323D-02-0.194D-02 0.381D-02 0.176D-01 0.128D+00 Coeff-Com: 0.373D+00 0.483D+00 Coeff: 0.182D-03-0.323D-02-0.194D-02 0.381D-02 0.176D-01 0.128D+00 Coeff: 0.373D+00 0.483D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=3.11D-05 DE=-3.17D-07 OVMax= 5.97D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.53D-07 CP: 9.98D-01 1.07D+00 4.58D-01 7.89D-01 6.62D-01 CP: 7.75D-01 7.58D-01 6.64D-01 E= -3495.98074894007 Delta-E= -0.000000045640 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3495.98074894007 IErMin= 9 ErrMin= 2.07D-06 ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-09 BMatP= 6.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.833D-04-0.115D-02-0.740D-03-0.209D-02-0.358D-03 0.232D-01 Coeff-Com: 0.105D+00 0.299D+00 0.577D+00 Coeff: 0.833D-04-0.115D-02-0.740D-03-0.209D-02-0.358D-03 0.232D-01 Coeff: 0.105D+00 0.299D+00 0.577D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=1.60D-05 DE=-4.56D-08 OVMax= 1.87D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.14D-08 CP: 9.98D-01 1.07D+00 4.58D-01 7.89D-01 6.62D-01 CP: 7.79D-01 7.72D-01 7.54D-01 7.43D-01 E= -3495.98074894762 Delta-E= -0.000000007552 Rises=F Damp=F DIIS: error= 6.61D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3495.98074894762 IErMin=10 ErrMin= 6.61D-07 ErrMax= 6.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 9.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-04-0.286D-03-0.201D-03-0.180D-02-0.247D-02-0.214D-02 Coeff-Com: 0.160D-01 0.120D+00 0.339D+00 0.532D+00 Coeff: 0.282D-04-0.286D-03-0.201D-03-0.180D-02-0.247D-02-0.214D-02 Coeff: 0.160D-01 0.120D+00 0.339D+00 0.532D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=4.40D-08 MaxDP=4.15D-06 DE=-7.55D-09 OVMax= 5.90D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.20D-08 CP: 9.98D-01 1.07D+00 4.58D-01 7.89D-01 6.63D-01 CP: 7.80D-01 7.78D-01 7.71D-01 8.01D-01 7.40D-01 E= -3495.98074894886 Delta-E= -0.000000001235 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3495.98074894886 IErMin=11 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-06 0.573D-04 0.291D-04-0.585D-03-0.125D-02-0.544D-02 Coeff-Com: -0.107D-01 0.121D-01 0.796D-01 0.290D+00 0.637D+00 Coeff: 0.114D-06 0.573D-04 0.291D-04-0.585D-03-0.125D-02-0.544D-02 Coeff: -0.107D-01 0.121D-01 0.796D-01 0.290D+00 0.637D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=1.83D-06 DE=-1.24D-09 OVMax= 2.64D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 9.98D-01 1.07D+00 4.58D-01 7.89D-01 6.63D-01 CP: 7.80D-01 7.78D-01 7.81D-01 8.21D-01 8.08D-01 CP: 7.29D-01 E= -3495.98074894912 Delta-E= -0.000000000260 Rises=F Damp=F DIIS: error= 9.61D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3495.98074894912 IErMin=12 ErrMin= 9.61D-08 ErrMax= 9.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-05 0.607D-04 0.358D-04-0.187D-03-0.527D-03-0.304D-02 Coeff-Com: -0.794D-02-0.409D-02 0.154D-01 0.119D+00 0.369D+00 0.512D+00 Coeff: -0.250D-05 0.607D-04 0.358D-04-0.187D-03-0.527D-03-0.304D-02 Coeff: -0.794D-02-0.409D-02 0.154D-01 0.119D+00 0.369D+00 0.512D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=6.07D-09 MaxDP=6.57D-07 DE=-2.60D-10 OVMax= 1.80D-06 SCF Done: E(RB3LYP) = -3495.98074895 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0075 KE= 3.470126698480D+03 PE=-2.571419836633D+04 EE= 9.977170810670D+03 Leave Link 502 at Thu Oct 23 02:25:45 2014, MaxMem= 1048576000 cpu: 2412.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:25:46 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:25:46 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:26:58 2014, MaxMem= 1048576000 cpu: 572.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.39738288D+00 7.11513843D-02 5.23073300D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026412685 0.016224794 0.013981890 2 6 0.007363057 0.008914147 0.008582231 3 6 0.000433140 0.004442381 -0.012386387 4 6 -0.000633115 -0.002753742 0.000189516 5 6 0.002810188 -0.017006424 -0.016420840 6 1 -0.001399011 -0.002268803 0.001889985 7 1 -0.000615346 -0.001084563 -0.002268809 8 1 0.000164971 -0.001192816 0.002474892 9 1 0.002266695 -0.000382665 -0.002717434 10 8 0.003829486 0.002460853 -0.006209107 11 8 -0.009169317 -0.004262717 0.002883984 12 8 -0.007281446 -0.003098899 0.007894482 13 1 -0.001695184 -0.003313866 -0.002812729 14 8 -0.003396030 0.007100277 0.001086837 15 1 0.007908203 -0.001872492 -0.001536452 16 6 -0.031872672 0.026186875 0.070901701 17 8 0.016329853 -0.025136478 -0.045048372 18 8 -0.023276496 -0.001910065 0.021826936 19 6 0.003508333 0.007209325 0.006770089 20 1 0.000667171 0.000359452 -0.000223265 21 1 -0.000249247 -0.000093865 -0.002215767 22 1 0.000086709 -0.002431805 0.000191139 23 6 0.005450074 -0.002818584 -0.000770572 24 6 0.019682803 0.000131061 -0.002037015 25 6 0.000786765 -0.000788400 -0.005122190 26 6 -0.005131139 -0.007153760 0.002918036 27 6 0.005275738 -0.001191265 -0.006736759 28 1 0.001040502 -0.000562726 -0.000362959 29 1 0.000366616 -0.000891966 0.000592110 30 1 0.002531388 0.000159568 -0.000930021 31 1 -0.001071214 0.001342912 0.002382023 32 1 -0.003854181 0.000615644 -0.001249014 33 8 -0.006753827 0.000096498 0.009157298 34 8 -0.008578321 0.000104593 0.000994654 35 8 -0.000181398 0.001903724 0.003146150 36 1 -0.006780946 0.000515959 -0.002626651 37 8 0.003899500 -0.004684357 -0.004561744 38 1 -0.002814588 0.005735093 0.003278801 39 6 0.006590850 0.001738389 -0.005849608 40 8 -0.004440676 -0.000465458 0.001595216 41 8 0.002948858 0.006803591 0.004512049 42 6 0.001986353 -0.004935320 0.004214416 43 6 -0.011145958 0.007875948 0.004842966 44 6 0.001839863 0.001740124 -0.002260460 45 6 -0.003046236 -0.007223461 0.007461721 46 6 0.002471134 0.001396179 -0.004150463 47 1 -0.001724578 0.000587137 -0.002171237 48 1 -0.000096791 -0.001422271 -0.001781583 49 1 0.005168110 0.000241586 -0.001036741 50 1 -0.002222540 0.002069808 0.001084579 51 1 -0.004196723 0.005004982 -0.005040466 52 8 -0.004643475 -0.007347415 -0.001188086 53 8 0.003603067 -0.004675893 -0.002044514 54 8 0.005807596 -0.000172074 -0.001568868 55 1 -0.007225511 0.001701986 0.002182574 56 8 0.001511079 0.006124085 0.005915644 57 1 -0.000698618 -0.000960293 -0.006099770 58 6 -0.000222264 0.003158030 0.006829855 59 8 -0.002066114 -0.007068923 -0.005991170 60 8 -0.005362411 0.001339146 -0.001273035 61 6 0.002506719 0.008841651 -0.004589007 62 1 0.000257584 -0.001625032 -0.002042115 63 1 0.001867242 -0.000480670 -0.000289687 64 1 0.000719388 -0.000307399 0.000059985 65 6 0.005710165 -0.001514731 -0.001043568 66 6 0.001034926 -0.008937351 0.011177264 67 6 0.003612198 0.006488479 -0.004980802 68 6 -0.007535899 0.005132430 0.002884365 69 6 0.000880310 0.000489884 0.000901336 70 1 0.001855335 0.000534714 0.000682868 71 1 -0.001384656 -0.004239368 0.000669706 72 1 0.002796711 -0.002272315 0.000125451 73 1 -0.001164572 0.000089320 0.000396089 74 1 0.002525793 0.003317691 -0.000847646 75 8 -0.000864791 0.003743670 -0.003265339 76 8 0.003305074 -0.002655458 -0.005979288 77 1 -0.006475614 0.001438605 0.003055779 78 8 0.001381361 0.001350732 0.007272817 79 1 -0.002135361 -0.002943353 -0.006411545 80 8 -0.002009059 -0.003232752 -0.007158607 81 1 0.003095847 0.000905721 0.005385946 82 6 0.011947923 0.000542399 0.002142494 83 8 -0.002426124 0.003208087 -0.001978438 84 8 0.004674684 -0.010146917 0.005852052 85 6 -0.006843613 0.000738177 -0.000093664 86 1 0.000014426 0.000297524 -0.000057778 87 1 -0.000081979 0.001382376 -0.002322389 88 1 -0.000842015 0.000702462 0.000133057 89 6 0.000288020 0.001057101 -0.000516797 90 1 -0.000184407 -0.000694323 -0.000137395 91 1 0.000111147 -0.000779609 -0.000436068 92 1 0.000297867 -0.000396708 -0.000294519 93 19 0.054995325 -0.004147820 -0.041384248 ------------------------------------------------------------------- Cartesian Forces: Max 0.070901701 RMS 0.008823551 Leave Link 716 at Thu Oct 23 02:26:58 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.045744919 RMS 0.006121759 Search for a local minimum. Step number 6 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .61218D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.96D-02 DEPred=-8.35D-02 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 6.86D-01 DXNew= 2.4000D+00 2.0570D+00 Trust test= 8.33D-01 RLast= 6.86D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00297 0.00314 0.00334 0.00359 Eigenvalues --- 0.00406 0.00459 0.00478 0.00569 0.00714 Eigenvalues --- 0.00729 0.00795 0.00817 0.01090 0.01110 Eigenvalues --- 0.01230 0.01288 0.01334 0.01364 0.01401 Eigenvalues --- 0.01410 0.01493 0.01549 0.01554 0.01567 Eigenvalues --- 0.01568 0.01571 0.01579 0.01583 0.01585 Eigenvalues --- 0.01655 0.01656 0.01694 0.01703 0.01724 Eigenvalues --- 0.01729 0.01862 0.01881 0.01983 0.02142 Eigenvalues --- 0.02278 0.02309 0.02349 0.02500 0.02570 Eigenvalues --- 0.02718 0.02990 0.03062 0.03177 0.03220 Eigenvalues --- 0.03443 0.03593 0.03881 0.04202 0.04383 Eigenvalues --- 0.04414 0.04433 0.04475 0.04666 0.04681 Eigenvalues --- 0.04710 0.04719 0.04743 0.04783 0.04837 Eigenvalues --- 0.04903 0.04908 0.05098 0.05150 0.05193 Eigenvalues --- 0.05250 0.05346 0.05360 0.05394 0.05583 Eigenvalues --- 0.05877 0.05935 0.06259 0.06318 0.06382 Eigenvalues --- 0.06513 0.06599 0.06635 0.06642 0.06737 Eigenvalues --- 0.06768 0.06870 0.06989 0.07084 0.07097 Eigenvalues --- 0.07275 0.07325 0.07331 0.07501 0.08163 Eigenvalues --- 0.08364 0.08492 0.09331 0.09346 0.09647 Eigenvalues --- 0.09973 0.10142 0.10192 0.10217 0.10279 Eigenvalues --- 0.10437 0.10737 0.10754 0.10789 0.10882 Eigenvalues --- 0.10931 0.11014 0.11041 0.11851 0.12599 Eigenvalues --- 0.12663 0.13103 0.14248 0.14797 0.15186 Eigenvalues --- 0.15544 0.15957 0.15993 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16030 0.16126 0.16627 Eigenvalues --- 0.16759 0.17085 0.17495 0.17578 0.17967 Eigenvalues --- 0.18392 0.18726 0.19336 0.19375 0.19594 Eigenvalues --- 0.19812 0.20021 0.20462 0.20490 0.20832 Eigenvalues --- 0.21069 0.21223 0.21919 0.22534 0.24222 Eigenvalues --- 0.24707 0.24985 0.24993 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25001 Eigenvalues --- 0.25002 0.25247 0.25301 0.25469 0.25495 Eigenvalues --- 0.25498 0.25775 0.26109 0.26326 0.26403 Eigenvalues --- 0.26607 0.26787 0.26906 0.26995 0.28290 Eigenvalues --- 0.29001 0.29332 0.30012 0.30362 0.31048 Eigenvalues --- 0.31332 0.31376 0.31452 0.31537 0.31669 Eigenvalues --- 0.31750 0.31758 0.31777 0.31801 0.31849 Eigenvalues --- 0.31873 0.31921 0.31932 0.31947 0.31983 Eigenvalues --- 0.32119 0.32160 0.33978 0.34024 0.34055 Eigenvalues --- 0.34079 0.34125 0.34187 0.34217 0.34225 Eigenvalues --- 0.34230 0.34236 0.34314 0.34384 0.34394 Eigenvalues --- 0.37890 0.39003 0.39224 0.39476 0.39879 Eigenvalues --- 0.40973 0.41050 0.41606 0.41794 0.42053 Eigenvalues --- 0.42087 0.42730 0.42857 0.43185 0.43834 Eigenvalues --- 0.43953 0.44076 0.44093 0.44154 0.44285 Eigenvalues --- 0.44318 0.44687 0.45186 0.45629 0.45739 Eigenvalues --- 0.46036 0.46064 0.46394 0.47742 0.51392 Eigenvalues --- 0.53695 0.53967 0.54279 0.54945 0.55800 Eigenvalues --- 0.57334 0.57585 0.57632 0.57888 0.58104 Eigenvalues --- 0.58220 0.58290 0.60160 0.81253 0.94181 Eigenvalues --- 0.96228 0.98392 8.90602 RFO step: Lambda=-7.50130611D-02 EMin= 2.30050248D-03 Quartic linear search produced a step of 0.07338. Iteration 1 RMS(Cart)= 0.26388191 RMS(Int)= 0.01201991 Iteration 2 RMS(Cart)= 0.06999581 RMS(Int)= 0.00124426 Iteration 3 RMS(Cart)= 0.00206021 RMS(Int)= 0.00101882 Iteration 4 RMS(Cart)= 0.00000379 RMS(Int)= 0.00101882 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00101882 ITry= 1 IFail=0 DXMaxC= 1.39D+00 DCOld= 1.00D+10 DXMaxT= 2.06D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54092 0.00050 0.00132 0.01049 0.01129 2.55221 R2 2.55724 0.00344 -0.00158 -0.00919 -0.01095 2.54629 R3 2.76917 0.01501 0.00517 0.05860 0.06404 2.83321 R4 6.31500 0.01133 0.00546 0.04201 0.04842 6.36342 R5 2.95286 0.00613 -0.00007 0.01625 0.01662 2.96948 R6 2.04979 0.00070 0.00098 0.00224 0.00322 2.05301 R7 2.73568 0.00167 -0.00288 -0.01673 -0.01976 2.71592 R8 2.73372 -0.00529 -0.00468 -0.03223 -0.03692 2.69681 R9 2.92684 -0.00232 -0.00147 -0.01748 -0.01833 2.90852 R10 2.06249 0.00112 0.00108 0.00480 0.00588 2.06837 R11 2.68777 -0.00974 -0.00078 -0.01841 -0.01919 2.66859 R12 2.86043 0.00148 -0.00053 0.00005 -0.00079 2.85964 R13 2.06642 0.00123 0.00088 0.00393 0.00481 2.07122 R14 2.71359 -0.00635 -0.00248 -0.02198 -0.02445 2.68914 R15 2.04390 -0.00041 0.00066 0.00050 0.00116 2.04506 R16 2.70060 0.00710 -0.00067 0.00759 0.00692 2.70752 R17 1.85439 -0.00456 -0.00147 -0.01340 -0.01487 1.83952 R18 1.84974 -0.00817 -0.00247 -0.02302 -0.02549 1.82425 R19 2.67902 -0.04574 -0.00238 -0.06587 -0.06825 2.61077 R20 2.30356 -0.00159 0.00233 0.06531 0.06657 2.37013 R21 5.57816 0.02219 0.01857 0.20265 0.22300 5.80116 R22 2.68441 0.00749 0.00043 0.01431 0.01474 2.69915 R23 4.08286 0.03400 0.01514 0.15860 0.17030 4.25316 R24 2.06250 -0.00063 0.00022 -0.00107 -0.00085 2.06165 R25 2.07133 -0.00152 -0.00115 -0.00989 -0.01104 2.06029 R26 2.07531 -0.00216 -0.00169 -0.01364 -0.01533 2.05998 R27 2.89054 0.00515 -0.00109 0.00801 0.00680 2.89734 R28 2.07474 0.00064 0.00097 0.00374 0.00471 2.07946 R29 2.73868 -0.00620 -0.00015 -0.00862 -0.00885 2.72983 R30 2.90383 0.00360 0.00083 0.01299 0.01382 2.91765 R31 2.88957 0.00143 0.00028 0.00007 0.00042 2.88999 R32 2.06611 0.00138 0.00072 0.00301 0.00373 2.06984 R33 2.71298 -0.00352 -0.00171 -0.01364 -0.01531 2.69767 R34 2.67276 -0.01152 -0.00273 -0.03277 -0.03550 2.63726 R35 2.93625 -0.00068 -0.00086 -0.00885 -0.00961 2.92664 R36 2.07117 0.00111 0.00104 0.00497 0.00602 2.07719 R37 2.69057 -0.00419 -0.00107 -0.01153 -0.01261 2.67797 R38 2.91363 0.00418 0.00000 0.00967 0.00966 2.92330 R39 2.07178 0.00111 0.00117 0.00521 0.00638 2.07816 R40 2.69532 -0.00184 -0.00039 -0.00284 -0.00323 2.69209 R41 2.06168 -0.00070 0.00117 0.00051 0.00168 2.06336 R42 2.71226 -0.00278 0.00046 -0.00061 -0.00015 2.71211 R43 1.83964 -0.00717 -0.00202 -0.02014 -0.02216 1.81749 R44 1.84819 -0.00717 -0.00254 -0.02189 -0.02442 1.82377 R45 2.51573 -0.00356 0.00059 -0.00524 -0.00465 2.51108 R46 2.30499 -0.00089 0.00115 0.00671 0.00786 2.31285 R47 2.73923 -0.00118 -0.00066 -0.00106 -0.00171 2.73752 R48 2.95124 -0.01009 0.00299 -0.00769 -0.00471 2.94653 R49 2.06430 0.00063 0.00121 0.00372 0.00493 2.06923 R50 2.69211 -0.00149 0.00080 0.00237 0.00309 2.69520 R51 2.89502 -0.00035 0.00311 0.01297 0.01608 2.91110 R52 2.91798 0.00281 -0.00001 0.00244 0.00249 2.92047 R53 2.05798 -0.00804 0.00376 -0.00680 -0.00304 2.05494 R54 2.72601 -0.00258 -0.00192 -0.01125 -0.01312 2.71290 R55 2.65621 0.00307 -0.00181 -0.00518 -0.00698 2.64922 R56 2.89206 0.00088 -0.00032 -0.00302 -0.00339 2.88867 R57 2.07133 0.00138 0.00110 0.00597 0.00708 2.07840 R58 2.68438 0.00021 -0.00059 -0.00142 -0.00202 2.68236 R59 2.94890 0.00134 0.00000 0.00516 0.00517 2.95407 R60 2.06544 -0.00022 0.00145 0.00330 0.00474 2.07019 R61 2.68826 -0.00424 -0.00072 -0.00901 -0.00973 2.67853 R62 2.06239 0.00033 0.00157 0.00542 0.00700 2.06938 R63 2.70653 0.01047 -0.00130 0.01439 0.01308 2.71961 R64 1.84722 -0.00707 -0.00257 -0.02207 -0.02463 1.82259 R65 1.84859 -0.00615 -0.00250 -0.02056 -0.02306 1.82553 R66 2.57590 -0.01274 -0.00347 -0.04026 -0.04373 2.53217 R67 2.28589 0.00334 -0.00208 -0.01129 -0.01336 2.27253 R68 2.75327 -0.00853 -0.00274 -0.02438 -0.02712 2.72615 R69 2.05530 0.00247 -0.00022 0.00323 0.00301 2.05831 R70 2.05612 0.00162 -0.00008 0.00215 0.00207 2.05818 R71 2.06474 -0.00048 -0.00026 -0.00276 -0.00302 2.06172 R72 2.90146 0.01737 -0.00271 0.03096 0.02817 2.92963 R73 2.07893 0.00177 0.00082 0.00526 0.00608 2.08501 R74 2.70269 0.00002 0.00054 0.00232 0.00296 2.70565 R75 2.90500 0.00306 0.00124 0.01641 0.01765 2.92265 R76 2.91030 -0.00192 0.00122 -0.00262 -0.00133 2.90897 R77 2.06232 0.00113 0.00081 0.00357 0.00437 2.06670 R78 2.72572 -0.00700 -0.00149 -0.01850 -0.01997 2.70575 R79 2.67364 -0.00447 -0.00107 -0.01160 -0.01267 2.66097 R80 2.90198 -0.00024 0.00072 0.00142 0.00204 2.90401 R81 2.06618 0.00115 0.00114 0.00545 0.00658 2.07277 R82 2.67297 -0.00190 -0.00050 -0.00416 -0.00467 2.66830 R83 2.91201 0.00002 0.00030 -0.00006 0.00024 2.91225 R84 2.06963 0.00106 0.00097 0.00458 0.00554 2.07518 R85 2.67758 -0.00238 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-1.07976 D195 0.95240 -0.00825 0.00226 -0.04285 -0.04088 0.91152 D196 -1.07640 0.00161 0.00009 -0.00382 -0.00347 -1.07987 D197 3.12624 0.00299 -0.00017 0.02167 0.02229 -3.13466 D198 -1.18626 -0.00948 0.00210 -0.07643 -0.07516 -1.26142 D199 3.06813 0.00038 -0.00007 -0.03740 -0.03776 3.03038 D200 0.98758 0.00176 -0.00033 -0.01191 -0.01200 0.97559 D201 1.03550 -0.00337 0.00165 0.01201 0.01364 1.04914 D202 -1.00733 0.00242 0.00158 0.03751 0.03882 -0.96852 D203 -3.03167 0.02043 -0.00258 0.10450 0.10114 -2.93054 D204 -2.96497 -0.00171 0.00036 -0.01409 -0.01334 -2.97831 D205 0.12787 -0.00214 0.00077 -0.01661 -0.01549 0.11239 D206 -0.90838 0.00226 -0.00077 -0.00688 -0.00837 -0.91675 D207 2.18446 0.00183 -0.00037 -0.00940 -0.01052 2.17394 D208 1.14714 -0.00670 0.00135 -0.05382 -0.05209 1.09505 D209 -2.04321 -0.00713 0.00175 -0.05634 -0.05424 -2.09744 D210 2.83815 0.00182 0.00085 0.01692 0.01767 2.85582 D211 0.74391 0.00283 0.00150 0.02706 0.02851 0.77242 D212 -1.22651 0.00134 0.00073 0.01126 0.01194 -1.21457 D213 0.83409 -0.00093 0.00090 0.00519 0.00611 0.84020 D214 -1.26015 0.00008 0.00155 0.01532 0.01695 -1.24320 D215 3.05262 -0.00141 0.00078 -0.00047 0.00038 3.05300 D216 -1.29164 -0.00028 0.00011 -0.00247 -0.00240 -1.29404 D217 2.89731 0.00073 0.00076 0.00767 0.00844 2.90575 D218 0.92689 -0.00076 0.00000 -0.00813 -0.00813 0.91877 D219 -0.90017 0.00043 -0.00177 -0.01050 -0.01263 -0.91280 D220 -2.99363 -0.00089 -0.00103 -0.01068 -0.01188 -3.00550 D221 1.18440 0.00007 -0.00026 -0.00669 -0.00716 1.17723 D222 -2.64842 0.00128 -0.00007 -0.00086 -0.00098 -2.64940 D223 -0.51081 -0.00132 -0.00055 -0.01730 -0.01784 -0.52865 D224 1.48583 -0.00205 -0.00028 -0.00567 -0.00593 1.47990 D225 -0.91692 -0.00277 0.00110 -0.01277 -0.01155 -0.92846 D226 1.17189 -0.00207 -0.00002 -0.01633 -0.01632 1.15557 D227 -3.10234 -0.00075 0.00059 -0.00503 -0.00439 -3.10673 D228 1.17405 -0.00272 0.00031 -0.01876 -0.01837 1.15569 D229 -3.02033 -0.00201 -0.00080 -0.02232 -0.02313 -3.04347 D230 -1.01138 -0.00069 -0.00020 -0.01102 -0.01120 -1.02258 D231 -3.09964 -0.00126 0.00077 -0.00536 -0.00453 -3.10417 D232 -1.01084 -0.00056 -0.00035 -0.00893 -0.00930 -1.02014 D233 0.99811 0.00076 0.00026 0.00238 0.00263 1.00075 D234 -1.20342 0.00269 0.00088 0.02227 0.02315 -1.18027 D235 0.99409 0.00051 0.00087 0.01302 0.01388 1.00797 D236 3.05582 0.00099 0.00084 0.01468 0.01554 3.07136 D237 -1.09605 -0.00582 0.00058 -0.02289 -0.02233 -1.11838 D238 1.02022 0.00316 -0.00120 0.00774 0.00661 1.02683 D239 3.11105 0.00220 -0.00032 0.01199 0.01140 3.12245 D240 3.08826 -0.00537 0.00151 -0.01589 -0.01433 3.07392 D241 -1.07866 0.00361 -0.00027 0.01473 0.01461 -1.06405 D242 1.01217 0.00265 0.00061 0.01898 0.01939 1.03156 D243 1.09822 -0.00665 0.00057 -0.03070 -0.03009 1.06812 D244 -3.06870 0.00233 -0.00121 -0.00008 -0.00115 -3.06985 D245 -0.97787 0.00137 -0.00033 0.00417 0.00363 -0.97424 D246 0.93151 0.00032 0.00010 0.00343 0.00356 0.93507 D247 -1.23470 0.00057 0.00001 0.00412 0.00411 -1.23059 D248 3.00362 -0.00014 0.00002 0.00060 0.00061 3.00424 D249 0.01882 -0.00075 0.00074 -0.00776 -0.00699 0.01183 D250 -3.07594 -0.00113 0.00026 -0.00746 -0.00724 -3.08318 D251 3.09110 0.00004 -0.00043 -0.00080 -0.00122 3.08988 D252 -1.11891 0.00099 -0.00032 0.00586 0.00550 -1.11341 D253 1.03354 -0.00060 -0.00005 -0.00269 -0.00271 1.03083 Item Value Threshold Converged? Maximum Force 0.045745 0.000450 NO RMS Force 0.006122 0.000300 NO Maximum Displacement 1.387657 0.001800 NO RMS Displacement 0.324557 0.001200 NO Predicted change in Energy=-5.790446D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:26:58 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.396196 0.058098 1.145054 2 6 0 -5.477343 -1.420794 -0.443062 3 6 0 -6.840531 -1.306665 -1.216317 4 6 0 -8.030629 -1.012183 -0.285813 5 6 0 -7.652359 0.113528 0.652076 6 1 0 -7.026658 -2.280191 -1.680658 7 1 0 -8.854797 -0.721551 -0.947323 8 1 0 -8.309851 0.944585 0.871616 9 1 0 -5.177104 -2.460993 -0.352952 10 8 0 -5.529450 -0.947093 0.912830 11 8 0 -4.360848 -0.663794 -0.908866 12 8 0 -6.844116 -0.388700 -2.289401 13 1 0 -6.499864 0.479024 -2.013509 14 8 0 -8.325898 -2.204128 0.433286 15 1 0 -9.212072 -2.118035 0.806363 16 6 0 -5.991172 1.130786 2.111030 17 8 0 -7.074978 1.391394 2.927217 18 8 0 -4.873165 1.693862 2.188956 19 6 0 -6.922245 2.509138 3.803255 20 1 0 -7.857068 2.555958 4.363740 21 1 0 -6.083233 2.362677 4.483896 22 1 0 -6.772242 3.435858 3.249188 23 6 0 -2.895300 0.472167 -2.395453 24 6 0 -1.488591 -1.033608 -1.068657 25 6 0 -1.695129 -2.082326 -2.162428 26 6 0 -3.161870 -1.990254 -2.650999 27 6 0 -3.893826 -0.683770 -2.263225 28 1 0 -2.582674 0.516026 -3.449600 29 1 0 -1.536125 -3.074500 -1.716834 30 1 0 -3.114671 -2.012132 -3.749483 31 1 0 -4.730578 -0.563123 -2.954238 32 1 0 -2.198812 -1.290613 -0.275406 33 8 0 -1.721829 0.280550 -1.575084 34 8 0 -0.287205 -0.976603 -0.360803 35 8 0 -0.899320 -1.874933 -3.316509 36 1 0 -0.001666 -2.171086 -3.138981 37 8 0 -3.976813 -3.050150 -2.159117 38 1 0 -3.714720 -3.864838 -2.605211 39 6 0 -3.383922 1.890978 -2.032120 40 8 0 -2.384403 2.757883 -2.155272 41 8 0 -4.507660 2.210035 -1.666931 42 6 0 1.770202 0.180131 0.097311 43 6 0 3.704886 -1.218435 0.301093 44 6 0 3.318430 -1.755993 -1.095363 45 6 0 1.814856 -2.017120 -1.183413 46 6 0 1.002075 -0.706021 -0.930274 47 1 0 2.394988 0.889319 -0.455589 48 1 0 3.840796 -2.715175 -1.224833 49 1 0 1.632499 -2.370785 -2.204088 50 1 0 0.903351 -0.147256 -1.866872 51 1 0 4.000792 -2.023588 0.969424 52 8 0 2.589648 -0.602853 0.963106 53 8 0 4.752230 -0.304551 0.118783 54 8 0 3.610572 -0.848647 -2.147122 55 1 0 4.567278 -0.726521 -2.149805 56 8 0 1.414783 -3.095924 -0.355649 57 1 0 1.539180 -2.817701 0.561045 58 6 0 0.788065 1.062847 0.890607 59 8 0 0.300711 0.732816 2.094384 60 8 0 0.444149 2.118465 0.428474 61 6 0 0.370504 -0.583913 2.679620 62 1 0 0.210943 -1.346853 1.918800 63 1 0 1.329273 -0.715435 3.179320 64 1 0 -0.441733 -0.597058 3.407913 65 6 0 7.053170 -0.661215 1.137556 66 6 0 7.884760 0.944305 -0.453413 67 6 0 6.606566 1.791514 -0.318942 68 6 0 5.898101 1.521026 1.017648 69 6 0 5.656452 0.009193 1.193546 70 1 0 7.649648 -0.164879 1.921918 71 1 0 5.923649 1.526611 -1.135371 72 1 0 6.530181 1.875129 1.842870 73 1 0 5.168700 -0.148777 2.163428 74 1 0 8.224808 0.913460 -1.492395 75 8 0 7.675132 -0.435159 -0.132101 76 8 0 8.843995 1.523308 0.399487 77 1 0 9.724199 1.344934 0.048670 78 8 0 6.908521 3.153715 -0.535719 79 1 0 7.459721 3.438427 0.204758 80 8 0 4.696500 2.254601 1.144978 81 1 0 4.166458 2.059321 0.361800 82 6 0 7.198293 -2.173163 1.428967 83 8 0 8.424113 -2.684705 1.560209 84 8 0 6.280166 -2.933521 1.599175 85 6 0 9.640167 -1.926623 1.464086 86 1 0 10.426821 -2.650701 1.674551 87 1 0 9.749120 -1.514152 0.462733 88 1 0 9.663302 -1.130332 2.212997 89 6 0 -2.669790 4.145269 -1.851546 90 1 0 -3.403263 4.534325 -2.560584 91 1 0 -3.058733 4.234005 -0.835027 92 1 0 -1.717078 4.662589 -1.946259 93 19 0 -3.356311 1.381409 0.555838 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1118111 0.0215859 0.0208386 Leave Link 202 at Thu Oct 23 02:26:58 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8756.6731055072 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 02:26:58 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.00D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 744 764 777 777 783 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 02:27:01 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:27:01 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.009384 0.016298 -0.009104 Rot= 0.999992 0.001439 0.000900 0.003630 Ang= 0.46 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.77889013919 Leave Link 401 at Thu Oct 23 02:27:19 2014, MaxMem= 1048576000 cpu: 140.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.56019930596 DIIS: error= 9.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.56019930596 IErMin= 1 ErrMin= 9.70D-03 ErrMax= 9.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-01 BMatP= 2.46D-01 IDIUse=3 WtCom= 9.03D-01 WtEn= 9.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.866 Goal= None Shift= 0.000 GapD= 0.866 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.37D-04 MaxDP=7.12D-02 OVMax= 8.21D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.35D-04 CP: 9.95D-01 E= -3495.97363215436 Delta-E= -0.413432848400 Rises=F Damp=F DIIS: error= 4.69D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3495.97363215436 IErMin= 2 ErrMin= 4.69D-03 ErrMax= 4.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-02 BMatP= 2.46D-01 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.69D-02 Coeff-Com: 0.311D-01 0.969D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.297D-01 0.970D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.27D-04 MaxDP=6.19D-02 DE=-4.13D-01 OVMax= 5.89D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.27D-04 CP: 9.94D-01 1.00D+00 E= -3495.94651674443 Delta-E= 0.027115409925 Rises=F Damp=F DIIS: error= 9.35D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3495.97363215436 IErMin= 2 ErrMin= 4.69D-03 ErrMax= 9.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-02 BMatP= 1.64D-02 IDIUse=3 WtCom= 9.37D-02 WtEn= 9.06D-01 Coeff-Com: -0.451D-01 0.680D+00 0.365D+00 Coeff-En: 0.000D+00 0.714D+00 0.286D+00 Coeff: -0.422D-02 0.711D+00 0.293D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.83D-04 MaxDP=3.64D-02 DE= 2.71D-02 OVMax= 3.77D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 5.28D-05 CP: 9.95D-01 1.04D+00 4.79D-01 E= -3495.98725924411 Delta-E= -0.040742499677 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3495.98725924411 IErMin= 4 ErrMin= 1.28D-03 ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 1.64D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.231D-01 0.284D+00 0.696D-01 0.669D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.228D-01 0.280D+00 0.687D-01 0.674D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=4.00D-05 MaxDP=5.94D-03 DE=-4.07D-02 OVMax= 5.99D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.58D-05 CP: 9.95D-01 1.06D+00 4.01D-01 7.87D-01 E= -3495.98803111971 Delta-E= -0.000771875597 Rises=F Damp=F DIIS: error= 2.85D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3495.98803111971 IErMin= 5 ErrMin= 2.85D-04 ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 1.17D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: -0.724D-02 0.735D-01-0.114D-01 0.427D+00 0.519D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.417D-01 0.958D+00 Coeff: -0.722D-02 0.733D-01-0.114D-01 0.425D+00 0.520D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=1.36D-03 DE=-7.72D-04 OVMax= 2.79D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.11D-06 CP: 9.95D-01 1.06D+00 4.04D-01 8.89D-01 6.52D-01 E= -3495.98815351555 Delta-E= -0.000122395839 Rises=F Damp=F DIIS: error= 8.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3495.98815351555 IErMin= 6 ErrMin= 8.29D-05 ErrMax= 8.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 1.76D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-02 0.203D-01-0.118D-01 0.195D+00 0.300D+00 0.499D+00 Coeff: -0.241D-02 0.203D-01-0.118D-01 0.195D+00 0.300D+00 0.499D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=4.59D-06 MaxDP=5.93D-04 DE=-1.22D-04 OVMax= 1.02D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.12D-06 CP: 9.95D-01 1.06D+00 4.04D-01 9.04D-01 6.95D-01 CP: 6.21D-01 E= -3495.98816209433 Delta-E= -0.000008578783 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3495.98816209433 IErMin= 7 ErrMin= 5.01D-05 ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-06 BMatP= 1.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-03-0.170D-02-0.552D-02 0.434D-01 0.962D-01 0.328D+00 Coeff-Com: 0.540D+00 Coeff: -0.142D-03-0.170D-02-0.552D-02 0.434D-01 0.962D-01 0.328D+00 Coeff: 0.540D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=2.50D-04 DE=-8.58D-06 OVMax= 4.85D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 9.95D-01 1.06D+00 4.05D-01 9.06D-01 6.96D-01 CP: 6.87D-01 5.98D-01 E= -3495.98816386507 Delta-E= -0.000001770735 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3495.98816386507 IErMin= 8 ErrMin= 1.35D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-07 BMatP= 2.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-03-0.325D-02-0.192D-02 0.407D-02 0.230D-01 0.134D+00 Coeff-Com: 0.318D+00 0.526D+00 Coeff: 0.171D-03-0.325D-02-0.192D-02 0.407D-02 0.230D-01 0.134D+00 Coeff: 0.318D+00 0.526D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=5.65D-07 MaxDP=5.49D-05 DE=-1.77D-06 OVMax= 8.34D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.43D-07 CP: 9.95D-01 1.06D+00 4.05D-01 9.06D-01 7.01D-01 CP: 7.02D-01 6.45D-01 6.46D-01 E= -3495.98816405926 Delta-E= -0.000000194195 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3495.98816405926 IErMin= 9 ErrMin= 2.13D-06 ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 2.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.869D-04-0.127D-02-0.363D-03-0.211D-02 0.130D-02 0.286D-01 Coeff-Com: 0.935D-01 0.231D+00 0.650D+00 Coeff: 0.869D-04-0.127D-02-0.363D-03-0.211D-02 0.130D-02 0.286D-01 Coeff: 0.935D-01 0.231D+00 0.650D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=1.18D-05 DE=-1.94D-07 OVMax= 1.49D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 9.95D-01 1.06D+00 4.05D-01 9.06D-01 7.02D-01 CP: 7.03D-01 6.60D-01 6.82D-01 7.65D-01 E= -3495.98816406700 Delta-E= -0.000000007736 Rises=F Damp=F DIIS: error= 7.08D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3495.98816406700 IErMin=10 ErrMin= 7.08D-07 ErrMax= 7.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-04-0.392D-03-0.290D-04-0.149D-02-0.148D-02 0.301D-02 Coeff-Com: 0.217D-01 0.772D-01 0.366D+00 0.536D+00 Coeff: 0.319D-04-0.392D-03-0.290D-04-0.149D-02-0.148D-02 0.301D-02 Coeff: 0.217D-01 0.772D-01 0.366D+00 0.536D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=6.18D-08 MaxDP=6.81D-06 DE=-7.74D-09 OVMax= 1.01D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.67D-08 CP: 9.95D-01 1.06D+00 4.05D-01 9.06D-01 7.02D-01 CP: 7.04D-01 6.60D-01 6.89D-01 8.31D-01 7.31D-01 E= -3495.98816406916 Delta-E= -0.000000002157 Rises=F Damp=F DIIS: error= 3.90D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3495.98816406916 IErMin=11 ErrMin= 3.90D-07 ErrMax= 3.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-10 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-05-0.189D-04 0.465D-04-0.588D-03-0.124D-02-0.339D-02 Coeff-Com: -0.308D-02 0.831D-02 0.126D+00 0.360D+00 0.514D+00 Coeff: 0.476D-05-0.189D-04 0.465D-04-0.588D-03-0.124D-02-0.339D-02 Coeff: -0.308D-02 0.831D-02 0.126D+00 0.360D+00 0.514D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=3.39D-06 DE=-2.16D-09 OVMax= 4.36D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 9.95D-01 1.06D+00 4.05D-01 9.06D-01 7.02D-01 CP: 7.04D-01 6.60D-01 6.92D-01 8.47D-01 7.84D-01 CP: 6.10D-01 E= -3495.98816406896 Delta-E= 0.000000000193 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3495.98816406916 IErMin=12 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-11 BMatP= 5.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.659D-06 0.334D-04 0.317D-04-0.189D-03-0.584D-03-0.246D-02 Coeff-Com: -0.450D-02-0.420D-02 0.331D-01 0.154D+00 0.310D+00 0.515D+00 Coeff: -0.659D-06 0.334D-04 0.317D-04-0.189D-03-0.584D-03-0.246D-02 Coeff: -0.450D-02-0.420D-02 0.331D-01 0.154D+00 0.310D+00 0.515D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=8.74D-09 MaxDP=8.05D-07 DE= 1.93D-10 OVMax= 1.02D-06 SCF Done: E(RB3LYP) = -3495.98816407 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0074 KE= 3.470352510701D+03 PE=-2.568542563748D+04 EE= 9.962411857206D+03 Leave Link 502 at Thu Oct 23 02:32:23 2014, MaxMem= 1048576000 cpu: 2426.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:32:24 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:32:24 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:33:35 2014, MaxMem= 1048576000 cpu: 561.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.48241065D+00 8.16917230D-01-1.53552780D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025814447 0.020492914 0.016842896 2 6 0.005121802 -0.007158048 0.008551722 3 6 0.003603866 -0.003323661 -0.003883876 4 6 -0.000334171 0.003579145 0.001207467 5 6 0.010959833 -0.009744151 -0.010098669 6 1 0.001361171 0.000810218 0.001079735 7 1 -0.000822539 -0.000643134 0.000617291 8 1 -0.000253504 -0.001715229 0.001584610 9 1 -0.002683676 -0.000277150 -0.000291079 10 8 0.002669874 0.000189115 -0.002786340 11 8 -0.003041726 0.004765892 -0.010174455 12 8 0.005658333 0.006532591 -0.004485813 13 1 -0.000845451 -0.000630406 0.004085169 14 8 0.003743969 -0.001852139 -0.002625783 15 1 -0.003368163 -0.000060380 0.003190053 16 6 0.003406449 0.008193517 0.022615479 17 8 0.037634902 -0.000451220 -0.025329483 18 8 -0.067271270 -0.015686112 0.024626380 19 6 -0.003465236 0.006604502 0.011150174 20 1 0.000940610 0.000678820 0.000215926 21 1 0.001459231 -0.001413323 0.000716573 22 1 0.000127328 0.001166898 -0.003004924 23 6 0.007823305 -0.000573601 -0.004216324 24 6 0.006991195 -0.002541092 0.003749848 25 6 0.001807230 -0.000824534 -0.000871964 26 6 -0.007141362 -0.003824051 -0.000148253 27 6 0.000751334 0.000803575 -0.004452983 28 1 0.000922157 -0.000887519 0.000534084 29 1 0.001399642 0.000466842 -0.000500510 30 1 0.000477777 0.000093128 0.000976925 31 1 -0.000658833 0.002647185 0.001546349 32 1 -0.002779622 0.002048814 -0.000058029 33 8 -0.007437163 0.003639695 0.002555360 34 8 0.001999597 -0.007560877 0.001855248 35 8 -0.003804222 0.003428474 -0.000959702 36 1 0.006642877 -0.002249652 0.000543053 37 8 0.000885378 0.005130186 0.000272726 38 1 0.000925291 -0.004706378 -0.002201151 39 6 -0.007026166 0.005243409 -0.018489056 40 8 0.000526890 -0.001839247 -0.000775987 41 8 0.000481618 -0.005838908 -0.004638572 42 6 -0.001680348 0.001662526 0.001779129 43 6 0.000528516 0.006614445 0.006394048 44 6 0.002633215 -0.001765382 -0.001167907 45 6 -0.006398531 -0.005409180 -0.000415980 46 6 0.002299556 0.004226135 -0.004620426 47 1 -0.000992360 -0.001813735 -0.000874838 48 1 -0.000454234 0.001186864 -0.002487082 49 1 0.000069098 0.000455841 -0.000361720 50 1 -0.001438265 -0.000208223 0.002344305 51 1 0.002146882 -0.002341088 0.001755928 52 8 -0.002277946 -0.004530518 -0.001265217 53 8 0.008492839 -0.008828511 -0.004693880 54 8 -0.004890740 -0.002669020 0.000825495 55 1 0.005630808 0.003397487 0.000991072 56 8 -0.000070200 0.002361891 -0.003564712 57 1 0.000047817 0.000770126 0.005523960 58 6 0.005434105 -0.006338097 0.005698658 59 8 -0.003282286 -0.007028766 0.003264468 60 8 -0.005078575 0.014782241 -0.012853514 61 6 0.002002507 0.003415804 -0.000428046 62 1 -0.000274075 -0.001408185 0.001290605 63 1 0.000396270 -0.001708692 0.000532472 64 1 0.000238779 -0.001717204 0.000856009 65 6 0.003811028 -0.003578481 -0.002024397 66 6 0.000981036 -0.005827105 0.003117244 67 6 0.000526446 0.003482229 -0.005043992 68 6 -0.002188355 0.006395159 0.005547297 69 6 -0.001669502 0.001903577 0.002463333 70 1 -0.001992994 0.001795915 -0.000307493 71 1 0.001164160 -0.002524359 0.001603544 72 1 0.000459551 -0.001039182 -0.000919211 73 1 0.000997596 -0.003128344 -0.001409751 74 1 0.000893136 0.002374952 0.000078600 75 8 -0.004846132 0.002258468 -0.003457525 76 8 -0.003542626 0.001981357 0.001916427 77 1 0.004476820 -0.001389027 -0.000729599 78 8 -0.005772478 -0.002200838 -0.001786583 79 1 0.005008053 0.001915272 0.002553462 80 8 0.003793763 0.000009080 0.003174196 81 1 -0.002760732 -0.000166855 -0.003409826 82 6 -0.002065163 0.004705675 -0.000160966 83 8 0.011241141 0.000952546 -0.001163024 84 8 -0.022141073 0.000922252 -0.001539448 85 6 -0.002214867 -0.001848934 0.000190054 86 1 0.001321304 0.000927868 -0.000024554 87 1 0.001567326 0.000916750 -0.000520095 88 1 0.001169888 0.001248415 0.000116719 89 6 -0.000269082 -0.000054730 -0.001256636 90 1 -0.000242806 0.000219959 0.000322736 91 1 -0.000035498 0.001419221 0.000403875 92 1 0.000087176 -0.000646154 0.000041305 93 19 0.037585943 -0.006845554 -0.004822634 ------------------------------------------------------------------- Cartesian Forces: Max 0.067271270 RMS 0.007391968 Leave Link 716 at Thu Oct 23 02:33:35 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.083197754 RMS 0.009938535 Search for a local minimum. Step number 7 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .99385D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -7.42D-03 DEPred=-5.79D-02 R= 1.28D-01 Trust test= 1.28D-01 RLast= 7.51D-01 DXMaxT set to 2.06D+00 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00297 0.00317 0.00335 0.00361 Eigenvalues --- 0.00411 0.00467 0.00482 0.00581 0.00699 Eigenvalues --- 0.00716 0.00779 0.00785 0.01086 0.01113 Eigenvalues --- 0.01253 0.01311 0.01330 0.01364 0.01436 Eigenvalues --- 0.01490 0.01493 0.01551 0.01562 0.01567 Eigenvalues --- 0.01570 0.01579 0.01583 0.01585 0.01636 Eigenvalues --- 0.01656 0.01694 0.01700 0.01724 0.01728 Eigenvalues --- 0.01824 0.02025 0.02049 0.02178 0.02274 Eigenvalues --- 0.02277 0.02312 0.02359 0.02500 0.02555 Eigenvalues --- 0.02706 0.02975 0.03074 0.03185 0.03232 Eigenvalues --- 0.03647 0.03767 0.03842 0.04023 0.04223 Eigenvalues --- 0.04410 0.04455 0.04483 0.04574 0.04628 Eigenvalues --- 0.04723 0.04728 0.04757 0.04771 0.04774 Eigenvalues --- 0.04838 0.04920 0.04998 0.05188 0.05221 Eigenvalues --- 0.05289 0.05324 0.05396 0.05466 0.05658 Eigenvalues --- 0.05806 0.06051 0.06212 0.06327 0.06531 Eigenvalues --- 0.06544 0.06607 0.06633 0.06679 0.06802 Eigenvalues --- 0.06857 0.06936 0.06965 0.07057 0.07180 Eigenvalues --- 0.07185 0.07298 0.07325 0.07405 0.07891 Eigenvalues --- 0.08160 0.08752 0.09174 0.09256 0.09388 Eigenvalues --- 0.09765 0.10065 0.10258 0.10329 0.10378 Eigenvalues --- 0.10437 0.10450 0.10713 0.10802 0.10887 Eigenvalues --- 0.10915 0.10970 0.10982 0.11435 0.12377 Eigenvalues --- 0.12821 0.13225 0.13800 0.15161 0.15311 Eigenvalues --- 0.15760 0.15827 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16011 0.16065 0.16383 0.16548 Eigenvalues --- 0.16740 0.16998 0.17364 0.17563 0.18074 Eigenvalues --- 0.18330 0.19152 0.19230 0.19446 0.19503 Eigenvalues --- 0.19935 0.20104 0.20626 0.20699 0.20963 Eigenvalues --- 0.21058 0.21340 0.22255 0.23002 0.24477 Eigenvalues --- 0.24727 0.24984 0.24990 0.24994 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25061 0.25257 0.25472 0.25502 0.25514 Eigenvalues --- 0.25773 0.26095 0.26294 0.26396 0.26601 Eigenvalues --- 0.26751 0.26897 0.26991 0.27689 0.28307 Eigenvalues --- 0.29109 0.29369 0.30144 0.30355 0.30952 Eigenvalues --- 0.31331 0.31372 0.31452 0.31505 0.31668 Eigenvalues --- 0.31748 0.31758 0.31773 0.31795 0.31852 Eigenvalues --- 0.31881 0.31922 0.31933 0.31947 0.31982 Eigenvalues --- 0.32119 0.32161 0.33985 0.34024 0.34055 Eigenvalues --- 0.34099 0.34127 0.34203 0.34217 0.34225 Eigenvalues --- 0.34230 0.34242 0.34314 0.34384 0.34394 Eigenvalues --- 0.38924 0.38986 0.39392 0.39837 0.40161 Eigenvalues --- 0.40786 0.41352 0.41628 0.41810 0.42035 Eigenvalues --- 0.42105 0.42425 0.42990 0.43400 0.43947 Eigenvalues --- 0.44053 0.44087 0.44153 0.44278 0.44292 Eigenvalues --- 0.44536 0.45133 0.45598 0.45723 0.45825 Eigenvalues --- 0.46026 0.46158 0.46948 0.50215 0.52888 Eigenvalues --- 0.53789 0.54031 0.54287 0.55348 0.57266 Eigenvalues --- 0.57515 0.57589 0.57639 0.57969 0.58107 Eigenvalues --- 0.58234 0.58292 0.70468 0.90994 0.94130 Eigenvalues --- 0.96535 1.02912 8.83177 RFO step: Lambda=-5.61392779D-02 EMin= 2.30926082D-03 Quartic linear search produced a step of -0.47071. Iteration 1 RMS(Cart)= 0.15611320 RMS(Int)= 0.01845062 Iteration 2 RMS(Cart)= 0.16732256 RMS(Int)= 0.01086286 Iteration 3 RMS(Cart)= 0.14653972 RMS(Int)= 0.00387540 Iteration 4 RMS(Cart)= 0.00917469 RMS(Int)= 0.00061130 Iteration 5 RMS(Cart)= 0.00002382 RMS(Int)= 0.00061123 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00061123 ITry= 1 IFail=0 DXMaxC= 2.81D+00 DCOld= 1.00D+10 DXMaxT= 2.06D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55221 -0.00460 -0.00531 0.00357 -0.00152 2.55070 R2 2.54629 0.01137 0.00516 0.01614 0.02099 2.56728 R3 2.83321 0.00644 -0.03014 0.08005 0.05004 2.88325 R4 6.36342 0.01100 -0.02279 0.07331 0.05106 6.41448 R5 2.96948 -0.00877 -0.00782 0.01787 0.00979 2.97927 R6 2.05301 -0.00050 -0.00151 0.01102 0.00951 2.06252 R7 2.71592 0.03407 0.00930 0.00447 0.01325 2.72917 R8 2.69681 0.00624 0.01738 -0.01809 -0.00071 2.69610 R9 2.90852 -0.00386 0.00863 -0.02236 -0.01346 2.89506 R10 2.06837 -0.00141 -0.00277 0.01139 0.00862 2.07699 R11 2.66859 0.00413 0.00903 -0.02993 -0.02090 2.64769 R12 2.85964 0.00083 0.00037 -0.00683 -0.00590 2.85374 R13 2.07122 0.00008 -0.00226 0.01235 0.01009 2.08132 R14 2.68914 0.00181 0.01151 -0.03217 -0.02066 2.66848 R15 2.04506 -0.00084 -0.00054 0.00294 0.00240 2.04745 R16 2.70752 0.02536 -0.00326 0.04068 0.03742 2.74494 R17 1.83952 0.00030 0.00700 -0.02122 -0.01422 1.82530 R18 1.82425 0.00432 0.01200 -0.03313 -0.02113 1.80312 R19 2.61077 -0.03715 0.03213 -0.14521 -0.11309 2.49769 R20 2.37013 -0.04958 -0.03134 -0.00772 -0.03846 2.33167 R21 5.80116 -0.00123 -0.10497 0.09542 -0.01160 5.78956 R22 2.69915 0.01097 -0.00694 0.03304 0.02610 2.72525 R23 4.25316 0.02807 -0.08016 0.05116 -0.02743 4.22573 R24 2.06165 -0.00067 0.00040 -0.00121 -0.00081 2.06084 R25 2.06029 0.00176 0.00520 -0.00901 -0.00381 2.05648 R26 2.05998 0.00254 0.00722 -0.01353 -0.00631 2.05367 R27 2.89734 -0.00576 -0.00320 0.03688 0.03362 2.93097 R28 2.07946 -0.00028 -0.00222 0.00973 0.00751 2.08697 R29 2.72983 -0.00380 0.00417 0.00010 0.00453 2.73435 R30 2.91765 -0.00507 -0.00650 0.01312 0.00661 2.92426 R31 2.88999 -0.00207 -0.00020 0.01125 0.01085 2.90083 R32 2.06984 0.00128 -0.00176 0.01394 0.01218 2.08203 R33 2.69767 0.00513 0.00721 -0.01370 -0.00629 2.69138 R34 2.63726 -0.00663 0.01671 -0.03025 -0.01354 2.62372 R35 2.92664 0.00431 0.00452 -0.00170 0.00266 2.92929 R36 2.07719 -0.00042 -0.00283 0.01183 0.00900 2.08619 R37 2.67797 0.00210 0.00593 -0.01760 -0.01167 2.66630 R38 2.92330 0.00442 -0.00455 0.01871 0.01416 2.93746 R39 2.07816 -0.00096 -0.00300 0.01229 0.00928 2.08744 R40 2.69209 -0.00201 0.00152 -0.01121 -0.00969 2.68240 R41 2.06336 -0.00018 -0.00079 0.00703 0.00624 2.06960 R42 2.71211 -0.00594 0.00007 0.01455 0.01462 2.72673 R43 1.81749 0.00699 0.01043 -0.02548 -0.01505 1.80243 R44 1.82377 0.00524 0.01150 -0.03045 -0.01895 1.80481 R45 2.51108 -0.00042 0.00219 -0.00245 -0.00026 2.51082 R46 2.31285 -0.00335 -0.00370 0.00434 0.00064 2.31349 R47 2.73752 0.00088 0.00081 -0.00992 -0.00911 2.72840 R48 2.94653 -0.00592 0.00222 0.00170 0.00393 2.95045 R49 2.06923 -0.00130 -0.00232 0.01112 0.00880 2.07803 R50 2.69520 -0.00157 -0.00145 0.00198 0.00058 2.69578 R51 2.91110 -0.00048 -0.00757 -0.00770 -0.01527 2.89583 R52 2.92047 0.00297 -0.00117 0.00194 0.00074 2.92121 R53 2.05494 0.00340 0.00143 0.00057 0.00200 2.05694 R54 2.71290 -0.00154 0.00617 -0.02934 -0.02319 2.68971 R55 2.64922 -0.00079 0.00329 -0.00224 0.00105 2.65027 R56 2.88867 0.00364 0.00160 0.00728 0.00890 2.89757 R57 2.07840 -0.00096 -0.00333 0.01248 0.00915 2.08755 R58 2.68236 -0.00073 0.00095 -0.00466 -0.00371 2.67865 R59 2.95407 -0.00312 -0.00243 0.01005 0.00760 2.96167 R60 2.07019 0.00018 -0.00223 0.01052 0.00829 2.07847 R61 2.67853 -0.00123 0.00458 -0.01865 -0.01406 2.66446 R62 2.06938 -0.00198 -0.00329 0.01085 0.00755 2.07694 R63 2.71961 -0.00650 -0.00616 0.01643 0.01027 2.72988 R64 1.82259 0.00601 0.01160 -0.02985 -0.01825 1.80434 R65 1.82553 0.00547 0.01085 -0.02771 -0.01686 1.80867 R66 2.53217 0.00737 0.02058 -0.04498 -0.02440 2.50777 R67 2.27253 0.01937 0.00629 -0.00138 0.00491 2.27744 R68 2.72615 0.00232 0.01277 -0.04216 -0.02939 2.69676 R69 2.05831 0.00012 -0.00142 0.00811 0.00669 2.06501 R70 2.05818 0.00080 -0.00097 0.00655 0.00558 2.06377 R71 2.06172 0.00041 0.00142 -0.00226 -0.00084 2.06088 R72 2.92963 -0.01488 -0.01326 0.03750 0.02423 2.95385 R73 2.08501 -0.00049 -0.00286 0.01297 0.01011 2.09512 R74 2.70565 -0.00159 -0.00139 0.00093 -0.00053 2.70512 R75 2.92265 -0.00928 -0.00831 0.00608 -0.00223 2.92042 R76 2.90897 0.00260 0.00063 0.00477 0.00542 2.91438 R77 2.06670 0.00014 -0.00206 0.01133 0.00927 2.07597 R78 2.70575 -0.00113 0.00940 -0.03376 -0.02437 2.68137 R79 2.66097 0.00160 0.00597 -0.01866 -0.01270 2.64827 R80 2.90401 0.00267 -0.00096 0.00936 0.00847 2.91248 R81 2.07277 -0.00131 -0.00310 0.01167 0.00857 2.08134 R82 2.66830 -0.00056 0.00220 -0.01009 -0.00790 2.66041 R83 2.91225 0.00345 -0.00011 0.01143 0.01132 2.92357 R84 2.07518 -0.00076 -0.00261 0.01073 0.00812 2.08330 R85 2.67127 -0.00098 0.00297 -0.01269 -0.00971 2.66155 R86 2.07313 -0.00124 -0.00274 0.01062 0.00788 2.08101 R87 1.82204 0.00461 0.01121 -0.03023 -0.01901 1.80303 R88 1.82551 0.00538 0.01154 -0.03001 -0.01848 1.80703 R89 1.82478 0.00432 0.01068 -0.02817 -0.01749 1.80729 R90 2.52229 0.01104 0.01365 -0.02883 -0.01518 2.50711 R91 2.27559 0.01608 0.00485 -0.00075 0.00410 2.27968 R92 2.71405 0.00224 0.00996 -0.03273 -0.02277 2.69128 R93 2.05920 0.00033 0.00048 0.00000 0.00048 2.05968 R94 2.05686 0.00098 -0.00082 0.00807 0.00726 2.06412 R95 2.06619 0.00102 0.00048 0.00145 0.00193 2.06812 R96 2.06325 0.00003 0.00008 0.00076 0.00084 2.06409 R97 2.06358 0.00050 0.00154 -0.00202 -0.00048 2.06310 R98 2.05646 -0.00023 0.00009 0.00104 0.00113 2.05759 A1 2.17244 -0.01015 0.00986 -0.04709 -0.03653 2.13591 A2 2.04550 0.01149 -0.01974 0.06521 0.04364 2.08914 A3 2.43356 0.02101 -0.01037 0.09030 0.07802 2.51158 A4 2.06123 -0.00168 0.01029 -0.01932 -0.00797 2.05327 A5 1.24751 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-2.73928 D158 -0.61564 -0.00016 -0.00182 0.00584 0.00403 -0.61161 D159 1.40073 -0.00021 -0.00728 0.00935 0.00206 1.40278 D160 1.04664 -0.00006 -0.01070 0.01232 0.00162 1.04827 D161 3.12040 -0.00072 -0.00731 0.00991 0.00256 3.12296 D162 -1.18485 0.00117 -0.01330 0.02037 0.00705 -1.17779 D163 3.08784 0.00069 -0.00733 0.01060 0.00328 3.09112 D164 -1.12159 0.00003 -0.00394 0.00820 0.00422 -1.11737 D165 0.85635 0.00192 -0.00994 0.01866 0.00871 0.86507 D166 -1.10268 0.00122 -0.01197 0.01510 0.00314 -1.09954 D167 0.97107 0.00056 -0.00858 0.01270 0.00408 0.97515 D168 2.94901 0.00245 -0.01458 0.02316 0.00857 2.95759 D169 1.09465 -0.00111 0.00920 -0.01628 -0.00710 1.08754 D170 -3.06571 -0.00220 0.01177 -0.02577 -0.01396 -3.07967 D171 -1.01638 -0.00139 0.01131 -0.02128 -0.00998 -1.02635 D172 -2.63943 0.00219 -0.00618 0.00233 -0.00396 -2.64338 D173 -0.58154 -0.00154 0.00436 -0.00498 -0.00063 -0.58217 D174 1.49119 -0.00007 0.00421 -0.00873 -0.00449 1.48670 D175 1.60997 0.00265 -0.01781 0.02048 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-0.01342 0.02401 0.01061 0.78303 D212 -1.21457 0.00052 -0.00562 0.01133 0.00573 -1.20884 D213 0.84020 0.00223 -0.00288 0.00547 0.00262 0.84282 D214 -1.24320 0.00263 -0.00798 0.01208 0.00409 -1.23911 D215 3.05300 0.00188 -0.00018 -0.00060 -0.00080 3.05221 D216 -1.29404 0.00075 0.00113 0.00770 0.00885 -1.28519 D217 2.90575 0.00115 -0.00397 0.01431 0.01031 2.91606 D218 0.91877 0.00040 0.00383 0.00163 0.00543 0.92420 D219 -0.91280 -0.00301 0.00595 -0.01441 -0.00824 -0.92104 D220 -3.00550 -0.00095 0.00559 -0.01473 -0.00907 -3.01457 D221 1.17723 -0.00160 0.00337 -0.00423 -0.00079 1.17644 D222 -2.64940 -0.00085 0.00046 -0.00085 -0.00039 -2.64979 D223 -0.52865 -0.00121 0.00840 -0.01074 -0.00237 -0.53103 D224 1.47990 0.00040 0.00279 -0.01200 -0.00918 1.47073 D225 -0.92846 0.00346 0.00544 -0.00397 0.00140 -0.92706 D226 1.15557 0.00118 0.00768 -0.00867 -0.00102 1.15455 D227 -3.10673 0.00134 0.00207 -0.00155 0.00047 -3.10626 D228 1.15569 0.00158 0.00864 -0.01014 -0.00153 1.15415 D229 -3.04347 -0.00071 0.01089 -0.01484 -0.00395 -3.04742 D230 -1.02258 -0.00054 0.00527 -0.00772 -0.00246 -1.02504 D231 -3.10417 0.00183 0.00213 -0.00013 0.00197 -3.10220 D232 -1.02014 -0.00046 0.00438 -0.00483 -0.00045 -1.02059 D233 1.00075 -0.00029 -0.00124 0.00229 0.00104 1.00179 D234 -1.18027 0.00064 -0.01090 0.02335 0.01247 -1.16780 D235 1.00797 0.00163 -0.00653 0.01111 0.00457 1.01254 D236 3.07136 0.00176 -0.00731 0.01604 0.00872 3.08007 D237 -1.11838 0.00470 0.01051 -0.02458 -0.01410 -1.13247 D238 1.02683 -0.00422 -0.00311 0.00152 -0.00167 1.02516 D239 3.12245 -0.00220 -0.00537 0.00327 -0.00202 3.12043 D240 3.07392 0.00608 0.00675 -0.01648 -0.00977 3.06416 D241 -1.06405 -0.00284 -0.00688 0.00962 0.00266 -1.06140 D242 1.03156 -0.00083 -0.00913 0.01136 0.00231 1.03387 D243 1.06812 0.00558 0.01416 -0.02521 -0.01108 1.05705 D244 -3.06985 -0.00334 0.00054 0.00088 0.00135 -3.06851 D245 -0.97424 -0.00132 -0.00171 0.00263 0.00100 -0.97324 D246 0.93507 -0.00033 -0.00168 0.00330 0.00162 0.93669 D247 -1.23059 -0.00028 -0.00193 -0.00011 -0.00204 -1.23263 D248 3.00424 0.00002 -0.00029 -0.00081 -0.00110 3.00313 D249 0.01183 -0.00010 0.00329 -0.00409 -0.00089 0.01094 D250 -3.08318 -0.00031 0.00341 -0.01099 -0.00749 -3.09067 D251 3.08988 -0.00031 0.00057 -0.00151 -0.00094 3.08895 D252 -1.11341 -0.00028 -0.00259 0.00351 0.00095 -1.11246 D253 1.03083 -0.00028 0.00128 -0.00417 -0.00292 1.02791 Item Value Threshold Converged? Maximum Force 0.083198 0.000450 NO RMS Force 0.009939 0.000300 NO Maximum Displacement 2.812778 0.001800 NO RMS Displacement 0.461209 0.001200 NO Predicted change in Energy=-5.540129D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:33:35 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.714422 -0.081597 1.247706 2 6 0 -5.638253 -1.192727 -0.592780 3 6 0 -6.841368 -0.726568 -1.498732 4 6 0 -8.121697 -0.484582 -0.692992 5 6 0 -7.816846 0.293218 0.565024 6 1 0 -7.049777 -1.535449 -2.213075 7 1 0 -8.791620 0.067877 -1.370517 8 1 0 -8.440881 1.106713 0.915311 9 1 0 -5.454931 -2.260878 -0.721935 10 8 0 -5.901457 -1.083800 0.823065 11 8 0 -4.393420 -0.527412 -0.800760 12 8 0 -6.595551 0.400713 -2.293644 13 1 0 -6.226860 1.118775 -1.763146 14 8 0 -8.647743 -1.749428 -0.350268 15 1 0 -9.558945 -1.633852 -0.091830 16 6 0 -6.426351 0.532636 2.614323 17 8 0 -7.604537 0.707930 3.187115 18 8 0 -5.320528 0.803642 3.089865 19 6 0 -7.551834 1.417056 4.441758 20 1 0 -8.587909 1.470452 4.777903 21 1 0 -6.943018 0.874219 5.162133 22 1 0 -7.145155 2.416201 4.310017 23 6 0 -2.785548 0.448767 -2.426030 24 6 0 -1.483763 -0.968387 -0.912635 25 6 0 -1.744499 -2.104812 -1.911108 26 6 0 -3.200645 -1.987843 -2.429582 27 6 0 -3.880049 -0.616644 -2.156644 28 1 0 -2.462482 0.315636 -3.473669 29 1 0 -1.636852 -3.066139 -1.379133 30 1 0 -3.131523 -2.104315 -3.525876 31 1 0 -4.706235 -0.507323 -2.867208 32 1 0 -2.220461 -1.100322 -0.104089 33 8 0 -1.633847 0.288798 -1.564823 34 8 0 -0.291432 -0.902255 -0.204353 35 8 0 -0.943049 -2.030560 -3.069955 36 1 0 -0.067693 -2.350094 -2.866490 37 8 0 -4.069700 -2.963047 -1.874065 38 1 0 -3.841449 -3.813208 -2.244575 39 6 0 -3.136710 1.952287 -2.322517 40 8 0 -2.059376 2.691505 -2.563912 41 8 0 -4.221781 2.457368 -2.065048 42 6 0 1.826268 0.234264 0.092017 43 6 0 3.704510 -1.202569 0.436644 44 6 0 3.285340 -1.883495 -0.886326 45 6 0 1.767346 -2.096402 -0.924474 46 6 0 1.003602 -0.732025 -0.817489 47 1 0 2.456424 0.858337 -0.558102 48 1 0 3.776054 -2.872881 -0.911641 49 1 0 1.562982 -2.562758 -1.899402 50 1 0 0.904176 -0.266219 -1.807990 51 1 0 3.978208 -1.940038 1.188993 52 8 0 2.630220 -0.480675 1.028793 53 8 0 4.779155 -0.348509 0.149204 54 8 0 3.593690 -1.115121 -2.036881 55 1 0 4.543489 -1.020048 -2.059601 56 8 0 1.339902 -3.043885 0.028203 57 1 0 1.486023 -2.660251 0.892800 58 6 0 0.916556 1.231390 0.817573 59 8 0 0.488862 1.025272 2.056796 60 8 0 0.568842 2.246969 0.269738 61 6 0 0.614776 -0.242919 2.698937 62 1 0 0.424755 -1.054855 1.992704 63 1 0 1.608125 -0.334891 3.143320 64 1 0 -0.149364 -0.228614 3.476901 65 6 0 7.136787 -0.611522 1.139772 66 6 0 7.927468 0.760345 -0.664799 67 6 0 6.660910 1.639230 -0.621760 68 6 0 5.985213 1.554761 0.760863 69 6 0 5.733819 0.077652 1.146123 70 1 0 7.758368 -0.022555 1.844007 71 1 0 5.953621 1.274553 -1.383225 72 1 0 6.649281 2.007636 1.515372 73 1 0 5.271778 0.056435 2.145504 74 1 0 8.247296 0.593747 -1.702478 75 8 0 7.721781 -0.551747 -0.165358 76 8 0 8.911537 1.416773 0.086630 77 1 0 9.771274 1.178202 -0.251430 78 8 0 6.968507 2.953779 -1.020913 79 1 0 7.540241 3.322566 -0.348967 80 8 0 4.797979 2.309841 0.824205 81 1 0 4.245880 2.024776 0.097167 82 6 0 7.340390 -2.072900 1.599382 83 8 0 8.592171 -2.493247 1.727836 84 8 0 6.492479 -2.876337 1.900767 85 6 0 9.697623 -1.633876 1.467635 86 1 0 10.571845 -2.238098 1.709742 87 1 0 9.707771 -1.334732 0.417162 88 1 0 9.665243 -0.752484 2.115566 89 6 0 -2.206094 4.127393 -2.528031 90 1 0 -2.883109 4.448641 -3.322703 91 1 0 -2.597322 4.445005 -1.559541 92 1 0 -1.199103 4.510766 -2.684695 93 19 0 -3.464470 0.692913 1.847608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1086742 0.0206058 0.0203620 Leave Link 202 at Thu Oct 23 02:33:35 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8628.7242091863 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 02:33:35 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 770 781 782 786 794 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 02:33:38 2014, MaxMem= 1048576000 cpu: 22.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:33:38 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.010454 -0.047835 0.107200 Rot= 0.999979 -0.006035 -0.002252 -0.001195 Ang= -0.75 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.76401574290 Leave Link 401 at Thu Oct 23 02:33:56 2014, MaxMem= 1048576000 cpu: 138.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.21240101596 DIIS: error= 1.09D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.21240101596 IErMin= 1 ErrMin= 1.09D-02 ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-01 BMatP= 4.01D-01 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.74D-03 MaxDP=8.90D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.74D-03 CP: 9.89D-01 E= -3494.92202099443 Delta-E= 0.290380021537 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.68D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3495.21240101596 IErMin= 1 ErrMin= 1.09D-02 ErrMax= 2.68D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.38D+00 BMatP= 4.01D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.791D+00 0.209D+00 Coeff: 0.791D+00 0.209D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.33D-03 MaxDP=8.28D-02 DE= 2.90D-01 OVMax= 1.27D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.12D-03 CP: 9.92D-01 4.09D-01 E= -3495.83141568844 Delta-E= -0.909394694017 Rises=F Damp=F DIIS: error= 1.10D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3495.83141568844 IErMin= 1 ErrMin= 1.09D-02 ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.89D-01 BMatP= 4.01D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D-01 0.245D+00 0.714D+00 Coeff: 0.404D-01 0.245D+00 0.714D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=5.30D-04 MaxDP=5.69D-02 DE=-9.09D-01 OVMax= 6.97D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.54D-04 CP: 9.90D-01 5.56D-01 7.33D-01 E= -3495.94058773971 Delta-E= -0.109172051265 Rises=F Damp=F DIIS: error= 4.16D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3495.94058773971 IErMin= 4 ErrMin= 4.16D-03 ErrMax= 4.16D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.90D-02 BMatP= 1.89D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-01 0.112D+00 0.421D+00 0.487D+00 Coeff: -0.202D-01 0.112D+00 0.421D+00 0.487D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.30D-04 MaxDP=2.59D-02 DE=-1.09D-01 OVMax= 3.11D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.16D-04 CP: 9.90D-01 5.59D-01 7.87D-01 4.67D-01 E= -3495.96879921459 Delta-E= -0.028211474877 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3495.96879921459 IErMin= 5 ErrMin= 1.10D-03 ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.92D-03 BMatP= 3.90D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.285D-01 0.144D+00 0.283D+00 0.556D+00 Coeff: -0.116D-01 0.285D-01 0.144D+00 0.283D+00 0.556D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=7.14D-05 MaxDP=7.47D-03 DE=-2.82D-02 OVMax= 8.52D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.14D-05 CP: 9.90D-01 5.60D-01 7.88D-01 5.31D-01 5.38D-01 E= -3495.97137087065 Delta-E= -0.002571656069 Rises=F Damp=F DIIS: error= 4.61D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3495.97137087065 IErMin= 6 ErrMin= 4.61D-04 ErrMax= 4.61D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.22D-04 BMatP= 3.92D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-02 0.534D-02 0.413D-01 0.118D+00 0.332D+00 0.507D+00 Coeff: -0.352D-02 0.534D-02 0.413D-01 0.118D+00 0.332D+00 0.507D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=2.40D-03 DE=-2.57D-03 OVMax= 2.67D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 9.90D-01 5.58D-01 7.90D-01 5.44D-01 6.13D-01 CP: 5.37D-01 E= -3495.97176327271 Delta-E= -0.000392402058 Rises=F Damp=F DIIS: error= 7.77D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3495.97176327271 IErMin= 7 ErrMin= 7.77D-05 ErrMax= 7.77D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.24D-05 BMatP= 5.22D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.981D-03 0.348D-03 0.780D-02 0.365D-01 0.125D+00 0.267D+00 Coeff-Com: 0.565D+00 Coeff: -0.981D-03 0.348D-03 0.780D-02 0.365D-01 0.125D+00 0.267D+00 Coeff: 0.565D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=6.53D-06 MaxDP=7.05D-04 DE=-3.92D-04 OVMax= 8.14D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.11D-06 CP: 9.90D-01 5.58D-01 7.89D-01 5.46D-01 6.19D-01 CP: 5.80D-01 6.40D-01 E= -3495.97178518712 Delta-E= -0.000021914411 Rises=F Damp=F DIIS: error= 3.04D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3495.97178518712 IErMin= 8 ErrMin= 3.04D-05 ErrMax= 3.04D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.70D-06 BMatP= 3.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-03-0.239D-03 0.138D-02 0.129D-01 0.493D-01 0.121D+00 Coeff-Com: 0.331D+00 0.485D+00 Coeff: -0.325D-03-0.239D-03 0.138D-02 0.129D-01 0.493D-01 0.121D+00 Coeff: 0.331D+00 0.485D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=3.12D-04 DE=-2.19D-05 OVMax= 3.45D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 9.90D-01 5.59D-01 7.89D-01 5.45D-01 6.21D-01 CP: 5.86D-01 6.72D-01 5.85D-01 E= -3495.97178793003 Delta-E= -0.000002742911 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3495.97178793003 IErMin= 9 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.59D-07 BMatP= 3.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.874D-04-0.164D-03-0.458D-04 0.353D-02 0.146D-01 0.408D-01 Coeff-Com: 0.128D+00 0.280D+00 0.533D+00 Coeff: -0.874D-04-0.164D-03-0.458D-04 0.353D-02 0.146D-01 0.408D-01 Coeff: 0.128D+00 0.280D+00 0.533D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=7.70D-07 MaxDP=1.17D-04 DE=-2.74D-06 OVMax= 1.26D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.45D-07 CP: 9.90D-01 5.59D-01 7.89D-01 5.45D-01 6.21D-01 CP: 5.89D-01 6.78D-01 6.37D-01 6.65D-01 E= -3495.97178817896 Delta-E= -0.000000248927 Rises=F Damp=F DIIS: error= 4.01D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3495.97178817896 IErMin=10 ErrMin= 4.01D-06 ErrMax= 4.01D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.72D-08 BMatP= 3.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.848D-06-0.530D-04-0.295D-03-0.156D-03-0.450D-04 0.349D-02 Coeff-Com: 0.181D-01 0.849D-01 0.337D+00 0.557D+00 Coeff: 0.848D-06-0.530D-04-0.295D-03-0.156D-03-0.450D-04 0.349D-02 Coeff: 0.181D-01 0.849D-01 0.337D+00 0.557D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=3.05D-07 MaxDP=3.69D-05 DE=-2.49D-07 OVMax= 4.18D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.02D-07 CP: 9.90D-01 5.59D-01 7.89D-01 5.46D-01 6.21D-01 CP: 5.89D-01 6.82D-01 6.48D-01 7.28D-01 6.56D-01 E= -3495.97178822893 Delta-E= -0.000000049971 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3495.97178822893 IErMin=11 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.25D-09 BMatP= 6.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-04-0.119D-04-0.152D-03-0.469D-03-0.168D-02-0.267D-02 Coeff-Com: -0.494D-02 0.135D-01 0.124D+00 0.308D+00 0.565D+00 Coeff: 0.111D-04-0.119D-04-0.152D-03-0.469D-03-0.168D-02-0.267D-02 Coeff: -0.494D-02 0.135D-01 0.124D+00 0.308D+00 0.565D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=1.08D-05 DE=-5.00D-08 OVMax= 1.36D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.08D-08 CP: 9.90D-01 5.59D-01 7.89D-01 5.46D-01 6.21D-01 CP: 5.89D-01 6.82D-01 6.51D-01 7.51D-01 6.94D-01 CP: 6.79D-01 E= -3495.97178823326 Delta-E= -0.000000004333 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3495.97178823326 IErMin=12 ErrMin= 4.45D-07 ErrMax= 4.45D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.44D-10 BMatP= 6.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-05-0.117D-05-0.558D-04-0.250D-03-0.949D-03-0.186D-02 Coeff-Com: -0.462D-02-0.109D-02 0.358D-01 0.117D+00 0.325D+00 0.530D+00 Coeff: 0.589D-05-0.117D-05-0.558D-04-0.250D-03-0.949D-03-0.186D-02 Coeff: -0.462D-02-0.109D-02 0.358D-01 0.117D+00 0.325D+00 0.530D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=4.12D-08 MaxDP=4.62D-06 DE=-4.33D-09 OVMax= 1.18D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 9.90D-01 5.59D-01 7.89D-01 5.46D-01 6.21D-01 CP: 5.89D-01 6.82D-01 6.52D-01 7.53D-01 7.13D-01 CP: 7.37D-01 6.36D-01 E= -3495.97178823348 Delta-E= -0.000000000211 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3495.97178823348 IErMin=13 ErrMin= 2.17D-07 ErrMax= 2.17D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-10 BMatP= 8.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-05 0.120D-05-0.137D-04-0.958D-04-0.376D-03-0.836D-03 Coeff-Com: -0.233D-02-0.285D-02 0.455D-02 0.301D-01 0.127D+00 0.341D+00 Coeff-Com: 0.504D+00 Coeff: 0.207D-05 0.120D-05-0.137D-04-0.958D-04-0.376D-03-0.836D-03 Coeff: -0.233D-02-0.285D-02 0.455D-02 0.301D-01 0.127D+00 0.341D+00 Coeff: 0.504D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=1.58D-06 DE=-2.11D-10 OVMax= 4.02D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.24D-09 CP: 9.90D-01 5.59D-01 7.89D-01 5.46D-01 6.21D-01 CP: 5.89D-01 6.82D-01 6.52D-01 7.54D-01 7.15D-01 CP: 7.47D-01 7.23D-01 6.05D-01 E= -3495.97178823406 Delta-E= -0.000000000580 Rises=F Damp=F DIIS: error= 4.02D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3495.97178823406 IErMin=14 ErrMin= 4.02D-08 ErrMax= 4.02D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.06D-12 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-06 0.652D-06 0.467D-06-0.145D-04-0.601D-04-0.168D-03 Coeff-Com: -0.525D-03-0.117D-02-0.219D-02-0.117D-03 0.206D-01 0.970D-01 Coeff-Com: 0.238D+00 0.648D+00 Coeff: 0.304D-06 0.652D-06 0.467D-06-0.145D-04-0.601D-04-0.168D-03 Coeff: -0.525D-03-0.117D-02-0.219D-02-0.117D-03 0.206D-01 0.970D-01 Coeff: 0.238D+00 0.648D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=4.21D-09 MaxDP=3.88D-07 DE=-5.80D-10 OVMax= 7.53D-07 SCF Done: E(RB3LYP) = -3495.97178823 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0073 KE= 3.470577311610D+03 PE=-2.543052432421D+04 EE= 9.835251015181D+03 Leave Link 502 at Thu Oct 23 02:39:43 2014, MaxMem= 1048576000 cpu: 2765.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:39:43 2014, MaxMem= 1048576000 cpu: 4.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:39:43 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:40:51 2014, MaxMem= 1048576000 cpu: 537.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.97388854D+00 2.03009226D-01 1.63582648D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013852466 0.012896759 0.007897297 2 6 -0.007657622 -0.018233249 0.005263479 3 6 0.002223988 -0.003502746 -0.000382220 4 6 -0.001557589 0.004573681 -0.001482007 5 6 0.010694915 -0.001037034 -0.002718441 6 1 0.000943407 0.001144962 0.004376624 7 1 0.000996250 -0.001190808 0.003471443 8 1 -0.001083650 -0.002336964 0.000479503 9 1 -0.007466414 0.006773229 0.001564330 10 8 0.015975113 0.009829955 0.000342141 11 8 -0.001853633 0.013169236 -0.006761514 12 8 0.004512170 0.004906180 -0.006923440 13 1 0.005953682 0.006058269 0.001694949 14 8 0.008529280 -0.010570495 -0.003831734 15 1 -0.014862479 0.000217349 0.005821306 16 6 -0.005433909 -0.018147296 -0.025445203 17 8 0.012216666 0.012146128 0.015305137 18 8 -0.044271337 -0.001119531 0.016306837 19 6 -0.010214591 0.000783685 0.009383021 20 1 0.001234818 0.000229638 0.000608711 21 1 0.000973859 -0.002339814 0.000981648 22 1 0.001429554 0.003484576 -0.002590461 23 6 0.002950970 0.003956298 0.003640808 24 6 -0.003109696 0.005176531 -0.004127967 25 6 -0.000648381 -0.004149231 0.004516627 26 6 -0.007863810 0.002111177 -0.001008572 27 6 0.010895995 0.000982757 -0.006203845 28 1 -0.000535827 -0.004139884 0.003107061 29 1 0.001358818 0.002042220 -0.002161351 30 1 -0.000430267 0.001062823 0.004038242 31 1 0.003069290 0.004719401 0.003060017 32 1 -0.000973256 0.001049515 -0.002903567 33 8 -0.009393764 0.000765613 0.003419672 34 8 0.011118803 -0.007659633 0.003412809 35 8 -0.006873062 0.004575649 -0.004892376 36 1 0.014414363 -0.004889036 0.001900061 37 8 0.003522517 0.004664688 0.000154846 38 1 0.003412745 -0.014671817 -0.005492472 39 6 -0.012947897 0.012021302 0.006027784 40 8 0.006724986 -0.006919384 -0.004078586 41 8 0.000229865 -0.016132560 0.001636336 42 6 -0.001172780 0.002791931 -0.002713599 43 6 0.007325350 0.005589555 0.006804195 44 6 0.002222979 -0.004014325 -0.000843907 45 6 -0.004527080 -0.002207646 -0.006721053 46 6 0.000724466 0.004457375 -0.004636734 47 1 -0.001151342 -0.004462872 0.001799315 48 1 -0.002131824 0.003369272 -0.002088771 49 1 -0.000203635 0.001677265 0.002096571 50 1 -0.001536503 -0.002499962 0.004707378 51 1 0.002806393 -0.002446266 0.001960838 52 8 -0.001413219 -0.002237577 -0.003342733 53 8 0.013319861 -0.009089212 -0.006543211 54 8 -0.015015379 -0.002930223 0.001391557 55 1 0.015690599 0.004178284 0.000226790 56 8 -0.001715731 -0.004434281 -0.008653363 57 1 0.001578312 0.003790309 0.013604919 58 6 0.002012320 0.007978516 -0.011989917 59 8 -0.007618672 -0.006027304 0.013065673 60 8 0.000660030 0.006365960 -0.010366652 61 6 0.001819175 -0.003977891 0.007556470 62 1 -0.000992257 0.000680847 0.004559558 63 1 -0.003220899 -0.002363192 0.001348394 64 1 -0.000462093 -0.002574057 0.002826498 65 6 -0.002456297 -0.001855843 -0.001175267 66 6 0.000654761 -0.002831984 -0.003808223 67 6 -0.001194035 -0.001781408 -0.004344325 68 6 0.001307915 0.005354974 0.005953384 69 6 -0.002364549 0.000446225 0.003418357 70 1 -0.006001042 0.001492935 -0.003257798 71 1 0.002910850 -0.001453951 0.004041957 72 1 -0.001175912 -0.002249713 -0.002549765 73 1 0.002642604 -0.003230147 -0.002978844 74 1 -0.000208881 0.002900859 0.002015119 75 8 -0.012225044 -0.002125551 -0.003923823 76 8 -0.009420440 0.010585927 0.007006126 77 1 0.013768058 -0.003484531 -0.004224060 78 8 -0.010708606 -0.004823085 -0.008550391 79 1 0.011011564 0.006286129 0.009144674 80 8 0.007326552 0.004592809 0.010357551 81 1 -0.008152541 -0.003254099 -0.010297201 82 6 -0.011475269 -0.004211035 0.002737064 83 8 0.015720969 0.002661108 -0.002771405 84 8 -0.026061911 0.007152662 -0.002989760 85 6 0.010454268 -0.002497709 -0.000545034 86 1 0.002017349 0.001760136 0.000180877 87 1 0.003002137 -0.000962611 0.003577068 88 1 0.002892539 0.000562189 -0.000577440 89 6 -0.000768381 -0.002697024 0.000305282 90 1 0.000009027 0.000803010 0.000138553 91 1 -0.000118562 0.000157653 0.000170060 92 1 -0.000537634 0.000688565 -0.000176254 93 19 0.039800036 -0.001903133 -0.028331630 ------------------------------------------------------------------- Cartesian Forces: Max 0.044271337 RMS 0.007603587 Leave Link 716 at Thu Oct 23 02:40:51 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.071224251 RMS 0.008144357 Search for a local minimum. Step number 8 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .81444D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 1.64D-02 DEPred=-5.54D-02 R=-2.96D-01 Trust test=-2.96D-01 RLast= 6.21D-01 DXMaxT set to 1.03D+00 ITU= -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70507. Iteration 1 RMS(Cart)= 0.16409627 RMS(Int)= 0.01090513 Iteration 2 RMS(Cart)= 0.16604702 RMS(Int)= 0.00507166 Iteration 3 RMS(Cart)= 0.01228523 RMS(Int)= 0.00008214 Iteration 4 RMS(Cart)= 0.00005011 RMS(Int)= 0.00008038 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008038 ITry= 1 IFail=0 DXMaxC= 2.00D+00 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55070 -0.00915 0.00107 0.00000 0.00107 2.55176 R2 2.56728 -0.00094 -0.01480 0.00000 -0.01473 2.55255 R3 2.88325 -0.00505 -0.03528 0.00000 -0.03533 2.84792 R4 6.41448 -0.00374 -0.03600 0.00000 -0.03624 6.37824 R5 2.97927 -0.00498 -0.00690 0.00000 -0.00688 2.97238 R6 2.06252 -0.00807 -0.00670 0.00000 -0.00670 2.05581 R7 2.72917 -0.01162 -0.00935 0.00000 -0.00922 2.71995 R8 2.69610 -0.00017 0.00050 0.00000 0.00050 2.69660 R9 2.89506 0.01077 0.00949 0.00000 0.00938 2.90443 R10 2.07699 -0.00387 -0.00608 0.00000 -0.00608 2.07091 R11 2.64769 0.01362 0.01473 0.00000 0.01473 2.66242 R12 2.85374 0.00427 0.00416 0.00000 0.00407 2.85782 R13 2.08132 -0.00334 -0.00711 0.00000 -0.00711 2.07420 R14 2.66848 0.01212 0.01457 0.00000 0.01457 2.68305 R15 2.04745 -0.00098 -0.00169 0.00000 -0.00169 2.04576 R16 2.74494 -0.00268 -0.02638 0.00000 -0.02638 2.71856 R17 1.82530 0.00771 0.01003 0.00000 0.01003 1.83533 R18 1.80312 0.01580 0.01490 0.00000 0.01490 1.81802 R19 2.49769 0.00713 0.07973 0.00000 0.07973 2.57742 R20 2.33167 -0.01688 0.02712 0.00000 0.02711 2.35878 R21 5.78956 0.01459 0.00818 0.00000 0.00847 5.79803 R22 2.72525 0.00811 -0.01840 0.00000 -0.01840 2.70685 R23 4.22573 0.03133 0.01934 0.00000 0.01934 4.24507 R24 2.06084 -0.00097 0.00057 0.00000 0.00057 2.06141 R25 2.05648 0.00236 0.00269 0.00000 0.00269 2.05916 R26 2.05367 0.00405 0.00445 0.00000 0.00445 2.05812 R27 2.93097 -0.02275 -0.02371 0.00000 -0.02368 2.90728 R28 2.08697 -0.00261 -0.00529 0.00000 -0.00529 2.08167 R29 2.73435 -0.00839 -0.00319 0.00000 -0.00323 2.73112 R30 2.92426 -0.00978 -0.00466 0.00000 -0.00466 2.91959 R31 2.90083 -0.00053 -0.00765 0.00000 -0.00761 2.89322 R32 2.08203 -0.00161 -0.00859 0.00000 -0.00859 2.07344 R33 2.69138 0.00008 0.00443 0.00000 0.00439 2.69577 R34 2.62372 0.00197 0.00955 0.00000 0.00955 2.63327 R35 2.92929 0.00597 -0.00187 0.00000 -0.00185 2.92745 R36 2.08619 -0.00269 -0.00634 0.00000 -0.00634 2.07984 R37 2.66630 0.00673 0.00823 0.00000 0.00823 2.67453 R38 2.93746 0.01073 -0.00999 0.00000 -0.00999 2.92747 R39 2.08744 -0.00415 -0.00655 0.00000 -0.00655 2.08090 R40 2.68240 0.00054 0.00683 0.00000 0.00683 2.68923 R41 2.06960 -0.00383 -0.00440 0.00000 -0.00440 2.06520 R42 2.72673 -0.00976 -0.01031 0.00000 -0.01031 2.71642 R43 1.80243 0.01527 0.01061 0.00000 0.01061 1.81305 R44 1.80481 0.01601 0.01336 0.00000 0.01336 1.81818 R45 2.51082 0.00053 0.00018 0.00000 0.00018 2.51101 R46 2.31349 -0.00651 -0.00045 0.00000 -0.00045 2.31304 R47 2.72840 -0.00088 0.00643 0.00000 0.00643 2.73483 R48 2.95045 -0.00523 -0.00277 0.00000 -0.00277 2.94768 R49 2.07803 -0.00426 -0.00620 0.00000 -0.00620 2.07183 R50 2.69578 -0.00083 -0.00041 0.00000 -0.00041 2.69537 R51 2.89583 0.00800 0.01077 0.00000 0.01077 2.90660 R52 2.92121 0.00192 -0.00052 0.00000 -0.00052 2.92069 R53 2.05694 0.00372 -0.00141 0.00000 -0.00141 2.05553 R54 2.68971 0.00396 0.01635 0.00000 0.01635 2.70606 R55 2.65027 -0.00135 -0.00074 0.00000 -0.00074 2.64953 R56 2.89757 0.00233 -0.00627 0.00000 -0.00627 2.89129 R57 2.08755 -0.00392 -0.00645 0.00000 -0.00645 2.08110 R58 2.67865 -0.00049 0.00261 0.00000 0.00261 2.68127 R59 2.96167 -0.00312 -0.00536 0.00000 -0.00536 2.95631 R60 2.07847 -0.00253 -0.00584 0.00000 -0.00584 2.07263 R61 2.66446 0.00382 0.00992 0.00000 0.00992 2.67438 R62 2.07694 -0.00516 -0.00533 0.00000 -0.00533 2.07161 R63 2.72988 -0.01152 -0.00724 0.00000 -0.00724 2.72264 R64 1.80434 0.01602 0.01287 0.00000 0.01287 1.81721 R65 1.80867 0.01405 0.01189 0.00000 0.01189 1.82056 R66 2.50777 0.03300 0.01720 0.00000 0.01720 2.52498 R67 2.27744 0.00989 -0.00346 0.00000 -0.00346 2.27398 R68 2.69676 0.01440 0.02073 0.00000 0.02073 2.71748 R69 2.06501 -0.00328 -0.00472 0.00000 -0.00472 2.06029 R70 2.06377 -0.00218 -0.00394 0.00000 -0.00394 2.05983 R71 2.06088 0.00231 0.00059 0.00000 0.00059 2.06147 R72 2.95385 -0.02131 -0.01708 0.00000 -0.01707 2.93678 R73 2.09512 -0.00464 -0.00713 0.00000 -0.00713 2.08799 R74 2.70512 -0.00037 0.00038 0.00000 0.00038 2.70550 R75 2.92042 -0.00479 0.00157 0.00000 0.00157 2.92199 R76 2.91438 -0.00005 -0.00382 0.00000 -0.00383 2.91056 R77 2.07597 -0.00240 -0.00654 0.00000 -0.00654 2.06943 R78 2.68137 0.00684 0.01719 0.00000 0.01719 2.69856 R79 2.64827 0.00787 0.00895 0.00000 0.00895 2.65722 R80 2.91248 0.00074 -0.00597 0.00000 -0.00597 2.90650 R81 2.08134 -0.00418 -0.00604 0.00000 -0.00604 2.07530 R82 2.66041 0.00126 0.00557 0.00000 0.00557 2.66598 R83 2.92357 0.00195 -0.00798 0.00000 -0.00798 2.91558 R84 2.08330 -0.00338 -0.00573 0.00000 -0.00573 2.07757 R85 2.66155 0.00142 0.00685 0.00000 0.00685 2.66840 R86 2.08101 -0.00375 -0.00556 0.00000 -0.00556 2.07546 R87 1.80303 0.01477 0.01341 0.00000 0.01341 1.81643 R88 1.80703 0.01543 0.01303 0.00000 0.01303 1.82006 R89 1.80729 0.01350 0.01233 0.00000 0.01233 1.81962 R90 2.50711 0.03167 0.01071 0.00000 0.01071 2.51782 R91 2.27968 0.01281 -0.00289 0.00000 -0.00289 2.27680 R92 2.69128 0.01309 0.01605 0.00000 0.01605 2.70734 R93 2.05968 0.00068 -0.00034 0.00000 -0.00034 2.05935 R94 2.06412 -0.00367 -0.00512 0.00000 -0.00512 2.05900 R95 2.06812 0.00002 -0.00136 0.00000 -0.00136 2.06676 R96 2.06409 0.00013 -0.00059 0.00000 -0.00059 2.06350 R97 2.06310 0.00024 0.00034 0.00000 0.00034 2.06344 R98 2.05759 -0.00023 -0.00079 0.00000 -0.00079 2.05679 A1 2.13591 0.00728 0.02576 0.00000 0.02553 2.16144 A2 2.08914 -0.00073 -0.03077 0.00000 -0.03034 2.05880 A3 2.51158 -0.00527 -0.05501 0.00000 -0.05469 2.45689 A4 2.05327 -0.00628 0.00562 0.00000 0.00545 2.05872 A5 1.21389 -0.00860 0.02370 0.00000 0.02307 1.23696 A6 1.92789 -0.00294 0.00041 0.00000 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D181 1.17624 -0.00161 -0.00170 0.00000 -0.00170 1.17454 D182 -1.03168 0.00087 -0.00268 0.00000 -0.00268 -1.03436 D183 -3.11990 0.00035 0.00142 0.00000 0.00142 -3.11848 D184 1.80035 -0.00968 -0.00725 0.00000 -0.00726 1.79309 D185 -2.46571 -0.00374 -0.00422 0.00000 -0.00420 -2.46991 D186 -0.45896 0.00228 0.00088 0.00000 0.00087 -0.45809 D187 -0.22629 -0.00006 -0.02039 0.00000 -0.02038 -0.24667 D188 2.92168 -0.00051 -0.01115 0.00000 -0.01116 2.91052 D189 -0.67409 -0.00219 0.00057 0.00000 0.00057 -0.67352 D190 1.47133 0.00051 0.00426 0.00000 0.00426 1.47559 D191 -2.74764 -0.00073 0.00339 0.00000 0.00339 -2.74425 D192 2.96880 0.00991 -0.00168 0.00000 -0.00166 2.96715 D193 0.98413 -0.00211 -0.00642 0.00000 -0.00640 0.97774 D194 -1.06945 -0.00217 -0.00727 0.00000 -0.00725 -1.07671 D195 0.91170 0.00972 -0.00013 0.00000 -0.00013 0.91157 D196 -1.07297 -0.00230 -0.00486 0.00000 -0.00487 -1.07784 D197 -3.12656 -0.00236 -0.00571 0.00000 -0.00573 -3.13229 D198 -1.25597 0.00857 -0.00384 0.00000 -0.00384 -1.25981 D199 3.04254 -0.00345 -0.00858 0.00000 -0.00858 3.03396 D200 0.98896 -0.00350 -0.00943 0.00000 -0.00943 0.97952 D201 1.04905 0.00686 0.00006 0.00000 0.00008 1.04913 D202 -0.96825 0.00275 -0.00018 0.00000 -0.00017 -0.96842 D203 -2.90152 -0.01841 -0.02046 0.00000 -0.02046 -2.92198 D204 -2.98288 0.00214 0.00322 0.00000 0.00324 -2.97964 D205 0.11305 0.00204 -0.00046 0.00000 -0.00046 0.11259 D206 -0.91101 -0.00295 -0.00405 0.00000 -0.00400 -0.91501 D207 2.18492 -0.00305 -0.00774 0.00000 -0.00770 2.17721 D208 1.08767 0.00601 0.00520 0.00000 0.00515 1.09282 D209 -2.09959 0.00591 0.00151 0.00000 0.00145 -2.09814 D210 2.86497 0.00018 -0.00645 0.00000 -0.00645 2.85851 D211 0.78303 0.00096 -0.00748 0.00000 -0.00748 0.77555 D212 -1.20884 0.00032 -0.00404 0.00000 -0.00404 -1.21287 D213 0.84282 0.00264 -0.00185 0.00000 -0.00186 0.84097 D214 -1.23911 0.00342 -0.00288 0.00000 -0.00289 -1.24200 D215 3.05221 0.00278 0.00056 0.00000 0.00056 3.05276 D216 -1.28519 -0.00112 -0.00624 0.00000 -0.00624 -1.29143 D217 2.91606 -0.00034 -0.00727 0.00000 -0.00727 2.90880 D218 0.92420 -0.00098 -0.00383 0.00000 -0.00382 0.92037 D219 -0.92104 -0.00375 0.00581 0.00000 0.00581 -0.91524 D220 -3.01457 -0.00090 0.00639 0.00000 0.00639 -3.00817 D221 1.17644 -0.00419 0.00056 0.00000 0.00056 1.17701 D222 -2.64979 -0.00120 0.00028 0.00000 0.00028 -2.64951 D223 -0.53103 -0.00243 0.00167 0.00000 0.00168 -0.52935 D224 1.47073 0.00280 0.00647 0.00000 0.00646 1.47719 D225 -0.92706 0.00326 -0.00099 0.00000 -0.00099 -0.92805 D226 1.15455 0.00114 0.00072 0.00000 0.00072 1.15527 D227 -3.10626 0.00118 -0.00033 0.00000 -0.00033 -3.10659 D228 1.15415 0.00145 0.00108 0.00000 0.00108 1.15523 D229 -3.04742 -0.00067 0.00279 0.00000 0.00279 -3.04463 D230 -1.02504 -0.00064 0.00173 0.00000 0.00174 -1.02331 D231 -3.10220 0.00180 -0.00139 0.00000 -0.00139 -3.10359 D232 -1.02059 -0.00032 0.00032 0.00000 0.00032 -1.02027 D233 1.00179 -0.00028 -0.00074 0.00000 -0.00073 1.00106 D234 -1.16780 -0.00006 -0.00879 0.00000 -0.00879 -1.17660 D235 1.01254 0.00222 -0.00322 0.00000 -0.00322 1.00931 D236 3.08007 0.00157 -0.00615 0.00000 -0.00614 3.07393 D237 -1.13247 0.00631 0.00994 0.00000 0.00995 -1.12253 D238 1.02516 -0.00412 0.00118 0.00000 0.00119 1.02635 D239 3.12043 -0.00207 0.00142 0.00000 0.00143 3.12186 D240 3.06416 0.00725 0.00689 0.00000 0.00689 3.07105 D241 -1.06140 -0.00318 -0.00187 0.00000 -0.00187 -1.06327 D242 1.03387 -0.00113 -0.00163 0.00000 -0.00163 1.03225 D243 1.05705 0.00682 0.00781 0.00000 0.00781 1.06486 D244 -3.06851 -0.00360 -0.00095 0.00000 -0.00095 -3.06945 D245 -0.97324 -0.00156 -0.00070 0.00000 -0.00070 -0.97394 D246 0.93669 -0.00053 -0.00114 0.00000 -0.00115 0.93555 D247 -1.23263 -0.00024 0.00144 0.00000 0.00144 -1.23119 D248 3.00313 0.00006 0.00078 0.00000 0.00078 3.00391 D249 0.01094 0.00074 0.00063 0.00000 0.00064 0.01158 D250 -3.09067 0.00231 0.00528 0.00000 0.00527 -3.08540 D251 3.08895 -0.00103 0.00066 0.00000 0.00066 3.08961 D252 -1.11246 -0.00203 -0.00067 0.00000 -0.00067 -1.11313 D253 1.02791 0.00018 0.00206 0.00000 0.00206 1.02997 Item Value Threshold Converged? Maximum Force 0.071224 0.000450 NO RMS Force 0.008144 0.000300 NO Maximum Displacement 1.996007 0.001800 NO RMS Displacement 0.327202 0.001200 NO Predicted change in Energy=-1.336306D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:40:51 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.479221 0.014774 1.181918 2 6 0 -5.532777 -1.363643 -0.499107 3 6 0 -6.857024 -1.143827 -1.318934 4 6 0 -8.072083 -0.867227 -0.419283 5 6 0 -7.700111 0.162265 0.624177 6 1 0 -7.059174 -2.074707 -1.860736 7 1 0 -8.855740 -0.495912 -1.092169 8 1 0 -8.342427 0.993456 0.885927 9 1 0 -5.272206 -2.419532 -0.472550 10 8 0 -5.636154 -0.999258 0.889499 11 8 0 -4.373114 -0.629749 -0.890063 12 8 0 -6.785784 -0.153386 -2.318401 13 1 0 -6.425522 0.676037 -1.964108 14 8 0 -8.441239 -2.093311 0.194146 15 1 0 -9.335836 -2.000305 0.535600 16 6 0 -6.086602 0.964382 2.284328 17 8 0 -7.201164 1.188755 3.037765 18 8 0 -4.956348 1.453188 2.488363 19 6 0 -7.056421 2.198354 4.043517 20 1 0 -8.025428 2.237807 4.542940 21 1 0 -6.275548 1.930461 4.754738 22 1 0 -6.821167 3.167047 3.604830 23 6 0 -2.863227 0.461848 -2.417484 24 6 0 -1.489688 -1.019650 -1.031468 25 6 0 -1.709706 -2.096089 -2.097730 26 6 0 -3.172737 -1.996966 -2.597272 27 6 0 -3.890589 -0.670215 -2.244722 28 1 0 -2.544405 0.453070 -3.471874 29 1 0 -1.566370 -3.079898 -1.625598 30 1 0 -3.116937 -2.047166 -3.695875 31 1 0 -4.723249 -0.553220 -2.942809 32 1 0 -2.209639 -1.239933 -0.233327 33 8 0 -1.697649 0.279561 -1.582660 34 8 0 -0.292174 -0.959291 -0.321497 35 8 0 -0.909845 -1.928384 -3.253224 36 1 0 -0.018850 -2.231390 -3.066658 37 8 0 -4.004478 -3.032561 -2.086482 38 1 0 -3.751245 -3.858726 -2.509604 39 6 0 -3.313525 1.911708 -2.130936 40 8 0 -2.290016 2.743992 -2.290169 41 8 0 -4.428925 2.288164 -1.795743 42 6 0 1.782090 0.194796 0.091872 43 6 0 3.700207 -1.216107 0.340900 44 6 0 3.307217 -1.797901 -1.035995 45 6 0 1.799364 -2.046158 -1.111286 46 6 0 1.000131 -0.717579 -0.902732 47 1 0 2.409697 0.880050 -0.489977 48 1 0 3.820792 -2.767179 -1.133675 49 1 0 1.612832 -2.434308 -2.119993 50 1 0 0.903045 -0.186287 -1.856707 51 1 0 3.988292 -2.001848 1.035735 52 8 0 2.595373 -0.568110 0.981228 53 8 0 4.755967 -0.318347 0.128288 54 8 0 3.606369 -0.930862 -2.118552 55 1 0 4.561107 -0.816205 -2.125753 56 8 0 1.389374 -3.087505 -0.245055 57 1 0 1.518113 -2.776721 0.657704 58 6 0 0.819177 1.112242 0.864436 59 8 0 0.347046 0.819288 2.079588 60 8 0 0.474671 2.156207 0.375081 61 6 0 0.433365 -0.482772 2.683841 62 1 0 0.266926 -1.261396 1.939058 63 1 0 1.401825 -0.600736 3.169950 64 1 0 -0.366602 -0.488359 3.425493 65 6 0 7.071648 -0.644915 1.145325 66 6 0 7.894767 0.893694 -0.511407 67 6 0 6.619590 1.751115 -0.406686 68 6 0 5.917679 1.535492 0.944774 69 6 0 5.672772 0.030996 1.183378 70 1 0 7.673722 -0.119376 1.908318 71 1 0 5.931310 1.455140 -1.209626 72 1 0 6.557366 1.920655 1.751706 73 1 0 5.190321 -0.086611 2.162988 74 1 0 8.231234 0.822207 -1.551078 75 8 0 7.685613 -0.468095 -0.135891 76 8 0 8.859501 1.497956 0.314058 77 1 0 9.734531 1.301665 -0.031960 78 8 0 6.923672 3.101687 -0.678296 79 1 0 7.479380 3.413111 0.044083 80 8 0 4.719869 2.275760 1.050425 81 1 0 4.184971 2.052236 0.281593 82 6 0 7.233570 -2.143791 1.488901 83 8 0 8.467589 -2.627479 1.624754 84 8 0 6.335055 -2.919438 1.695429 85 6 0 9.652963 -1.835238 1.484173 86 1 0 10.466401 -2.524447 1.709747 87 1 0 9.735234 -1.455463 0.466244 88 1 0 9.658005 -1.011111 2.203152 89 6 0 -2.536300 4.152374 -2.066072 90 1 0 -3.251530 4.523216 -2.803155 91 1 0 -2.930154 4.309976 -1.059920 92 1 0 -1.566123 4.632218 -2.180692 93 19 0 -3.335783 1.221887 0.950000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1108868 0.0213113 0.0207610 Leave Link 202 at Thu Oct 23 02:40:51 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8716.2351877553 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 02:40:51 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 743 756 774 776 783 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 02:40:54 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:40:54 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.000004 -0.011986 0.031445 Rot= 0.999998 -0.001752 -0.000661 -0.000243 Ang= -0.22 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.010862 0.034963 -0.076340 Rot= 0.999987 0.004761 0.001457 0.000872 Ang= 0.58 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.95D-01 Max alpha theta= 16.479 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 02:40:59 2014, MaxMem= 1048576000 cpu: 34.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.99470257919 DIIS: error= 8.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.99470257919 IErMin= 1 ErrMin= 8.44D-04 ErrMax= 8.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-03 BMatP= 2.65D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 120.841 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=9.16D-03 OVMax= 1.05D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.14D-04 CP: 1.00D+00 E= -3495.99586180542 Delta-E= -0.001159226225 Rises=F Damp=F DIIS: error= 6.97D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3495.99586180542 IErMin= 2 ErrMin= 6.97D-04 ErrMax= 6.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-03 BMatP= 2.65D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.97D-03 Coeff-Com: 0.399D+00 0.601D+00 Coeff-En: 0.153D+00 0.847D+00 Coeff: 0.397D+00 0.603D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=5.45D-05 MaxDP=9.87D-03 DE=-1.16D-03 OVMax= 1.17D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 4.98D-05 CP: 1.00D+00 8.06D-01 E= -3495.99635711130 Delta-E= -0.000495305883 Rises=F Damp=F DIIS: error= 6.19D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3495.99635711130 IErMin= 3 ErrMin= 6.19D-04 ErrMax= 6.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-04 BMatP= 1.48D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.19D-03 Coeff-Com: 0.197D-01 0.424D+00 0.557D+00 Coeff-En: 0.000D+00 0.385D+00 0.615D+00 Coeff: 0.196D-01 0.423D+00 0.557D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=5.86D-03 DE=-4.95D-04 OVMax= 6.35D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 1.00D+00 8.93D-01 5.73D-01 E= -3495.99691764084 Delta-E= -0.000560529541 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3495.99691764084 IErMin= 4 ErrMin= 2.26D-04 ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-05 BMatP= 8.26D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 Coeff-Com: -0.606D-02 0.249D+00 0.366D+00 0.391D+00 Coeff-En: 0.000D+00 0.000D+00 0.778D-03 0.999D+00 Coeff: -0.605D-02 0.248D+00 0.365D+00 0.393D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=8.37D-06 MaxDP=1.20D-03 DE=-5.61D-04 OVMax= 2.51D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.44D-06 CP: 1.00D+00 9.00D-01 6.08D-01 4.61D-01 E= -3495.99697369531 Delta-E= -0.000056054467 Rises=F Damp=F DIIS: error= 4.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3495.99697369531 IErMin= 5 ErrMin= 4.49D-05 ErrMax= 4.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-06 BMatP= 7.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-02 0.107D+00 0.162D+00 0.218D+00 0.518D+00 Coeff: -0.450D-02 0.107D+00 0.162D+00 0.218D+00 0.518D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=2.97D-04 DE=-5.61D-05 OVMax= 4.69D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 9.02D-01 6.06D-01 4.76D-01 6.22D-01 E= -3495.99697552180 Delta-E= -0.000001826496 Rises=F Damp=F DIIS: error= 9.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3495.99697552180 IErMin= 6 ErrMin= 9.29D-06 ErrMax= 9.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 2.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-02 0.262D-01 0.414D-01 0.652D-01 0.263D+00 0.605D+00 Coeff: -0.155D-02 0.262D-01 0.414D-01 0.652D-01 0.263D+00 0.605D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=5.45D-07 MaxDP=6.53D-05 DE=-1.83D-06 OVMax= 1.19D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.82D-07 CP: 1.00D+00 9.02D-01 6.08D-01 4.79D-01 6.83D-01 CP: 7.30D-01 E= -3495.99697566812 Delta-E= -0.000000146314 Rises=F Damp=F DIIS: error= 3.43D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3495.99697566812 IErMin= 7 ErrMin= 3.43D-06 ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-03 0.406D-02 0.707D-02 0.141D-01 0.925D-01 0.326D+00 Coeff-Com: 0.557D+00 Coeff: -0.409D-03 0.406D-02 0.707D-02 0.141D-01 0.925D-01 0.326D+00 Coeff: 0.557D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=2.05D-05 DE=-1.46D-07 OVMax= 7.39D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 9.02D-01 6.08D-01 4.81D-01 6.92D-01 CP: 7.79D-01 6.31D-01 E= -3495.99697568437 Delta-E= -0.000000016249 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3495.99697568437 IErMin= 8 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-04-0.160D-02-0.205D-02-0.118D-02 0.195D-01 0.118D+00 Coeff-Com: 0.358D+00 0.510D+00 Coeff: -0.241D-04-0.160D-02-0.205D-02-0.118D-02 0.195D-01 0.118D+00 Coeff: 0.358D+00 0.510D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=9.07D-08 MaxDP=1.30D-05 DE=-1.62D-08 OVMax= 3.54D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.90D-08 CP: 1.00D+00 9.02D-01 6.08D-01 4.81D-01 6.93D-01 CP: 7.90D-01 7.23D-01 5.64D-01 E= -3495.99697568831 Delta-E= -0.000000003940 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3495.99697568831 IErMin= 9 ErrMin= 3.57D-07 ErrMax= 3.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-10 BMatP= 5.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-04-0.134D-02-0.189D-02-0.206D-02 0.257D-02 0.370D-01 Coeff-Com: 0.154D+00 0.298D+00 0.513D+00 Coeff: 0.247D-04-0.134D-02-0.189D-02-0.206D-02 0.257D-02 0.370D-01 Coeff: 0.154D+00 0.298D+00 0.513D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=2.49D-06 DE=-3.94D-09 OVMax= 6.15D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 9.02D-01 6.08D-01 4.81D-01 6.94D-01 CP: 7.92D-01 7.23D-01 6.28D-01 6.54D-01 E= -3495.99697568834 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 7.54D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3495.99697568834 IErMin=10 ErrMin= 7.54D-08 ErrMax= 7.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-11 BMatP= 4.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-04-0.522D-03-0.748D-03-0.906D-03-0.520D-03 0.691D-02 Coeff-Com: 0.427D-01 0.101D+00 0.256D+00 0.596D+00 Coeff: 0.153D-04-0.522D-03-0.748D-03-0.906D-03-0.520D-03 0.691D-02 Coeff: 0.427D-01 0.101D+00 0.256D+00 0.596D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=6.97D-09 MaxDP=6.91D-07 DE=-3.64D-11 OVMax= 9.04D-07 SCF Done: E(RB3LYP) = -3495.99697569 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0074 KE= 3.470324993065D+03 PE=-2.560470028560D+04 EE= 9.922143129096D+03 Leave Link 502 at Thu Oct 23 02:45:03 2014, MaxMem= 1048576000 cpu: 1947.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:45:04 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:45:04 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:46:13 2014, MaxMem= 1048576000 cpu: 555.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.52969097D+00 6.99145244D-01 3.87543313D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022329718 0.017954425 0.014419888 2 6 0.002234608 -0.011153480 0.008482791 3 6 0.003484377 -0.003352167 -0.002924855 4 6 -0.000889676 0.003687465 0.000531987 5 6 0.011002009 -0.006678262 -0.008510242 6 1 0.001394608 0.001065823 0.002052052 7 1 -0.000160428 -0.000591732 0.001386105 8 1 -0.000505297 -0.001944214 0.001294133 9 1 -0.004013083 0.001568507 0.000027471 10 8 0.006736954 0.003781449 -0.003407384 11 8 -0.002571713 0.008692351 -0.008411426 12 8 0.005077532 0.005857423 -0.005135743 13 1 0.001304972 0.001675197 0.003088882 14 8 0.005286426 -0.004237518 -0.002672866 15 1 -0.006552099 -0.000060723 0.004289529 16 6 -0.001876930 -0.003034682 0.011667831 17 8 0.033054896 0.004810205 -0.014254627 18 8 -0.061140924 -0.010701292 0.019953753 19 6 -0.005308132 0.004567383 0.011240488 20 1 0.001060695 0.000566431 0.000329363 21 1 0.001349604 -0.001658910 0.000839179 22 1 0.000430975 0.001843163 -0.003064417 23 6 0.005312781 0.000970360 -0.001664321 24 6 0.003716791 -0.000309648 0.000920508 25 6 0.001092177 -0.002072622 0.000750670 26 6 -0.007438169 -0.001940090 -0.000142107 27 6 0.004073894 0.001589089 -0.005117886 28 1 0.000623097 -0.002147004 0.001283500 29 1 0.001360495 0.000965786 -0.000963451 30 1 0.000236260 0.000330469 0.001908774 31 1 0.000131384 0.003267290 0.002185480 32 1 -0.002205467 0.001378892 -0.000992496 33 8 -0.008305460 0.003299289 0.004534500 34 8 0.004902129 -0.007358057 0.002630743 35 8 -0.004635527 0.003830871 -0.002039907 36 1 0.008888995 -0.002977633 0.000883484 37 8 0.001031419 0.005221707 0.000210390 38 1 0.001696766 -0.007472604 -0.003310841 39 6 -0.006368893 0.004825263 -0.002094489 40 8 0.002417082 -0.002641442 -0.002439567 41 8 0.000096066 -0.010373411 0.001940001 42 6 -0.001347736 0.002008006 0.000593841 43 6 0.002669739 0.006368800 0.006487228 44 6 0.002536191 -0.002479064 -0.001134258 45 6 -0.005837494 -0.004309624 -0.002180169 46 6 0.001770916 0.004233937 -0.004681378 47 1 -0.001046188 -0.002616193 -0.000117562 48 1 -0.000988848 0.001813679 -0.002308863 49 1 -0.000043646 0.000799179 0.000426131 50 1 -0.001468131 -0.000919974 0.003012820 51 1 0.002348322 -0.002366105 0.001867416 52 8 -0.002414265 -0.003706712 -0.001464730 53 8 0.009817925 -0.008900847 -0.005177208 54 8 -0.007812022 -0.002781404 0.000978863 55 1 0.008534758 0.003673765 0.000803416 56 8 -0.000449523 0.000599374 -0.005219123 57 1 0.000419793 0.001361577 0.007952784 58 6 0.005308163 -0.002123314 0.000427838 59 8 -0.005316842 -0.006718639 0.005974704 60 8 -0.003878336 0.012335239 -0.012032162 61 6 0.002039313 0.000689242 0.001942956 62 1 -0.000457693 -0.000793572 0.002156218 63 1 -0.000610014 -0.001839619 0.000602435 64 1 0.000093897 -0.002026341 0.001354248 65 6 0.002098764 -0.003058696 -0.001821927 66 6 0.000995204 -0.004861568 0.001188731 67 6 0.000034734 0.001917426 -0.004945270 68 6 -0.001137624 0.006058340 0.005674159 69 6 -0.001809678 0.001390621 0.002728732 70 1 -0.003111305 0.001809046 -0.001191005 71 1 0.001654557 -0.002237429 0.002361839 72 1 -0.000039710 -0.001383485 -0.001449462 73 1 0.001482853 -0.003109041 -0.001864825 74 1 0.000549011 0.002475524 0.000669957 75 8 -0.006717607 0.000941519 -0.003673497 76 8 -0.005291338 0.004229463 0.003554861 77 1 0.007180672 -0.001860891 -0.001731999 78 8 -0.007141388 -0.002785305 -0.003823392 79 1 0.006675700 0.003016711 0.004607000 80 8 0.004668646 0.001151206 0.005420924 81 1 -0.004207683 -0.000842573 -0.005548296 82 6 -0.004887638 0.002129802 0.000415287 83 8 0.012572626 0.001507379 -0.001518635 84 8 -0.023262008 0.002946618 -0.001984197 85 6 0.001129053 -0.002121357 0.000009443 86 1 0.001533161 0.001168304 0.000038825 87 1 0.001769370 0.000374006 0.000543557 88 1 0.001664760 0.001016666 -0.000078188 89 6 -0.000347185 -0.001571877 -0.000704361 90 1 -0.000149143 0.000492885 0.000260172 91 1 -0.000113351 0.000721499 0.000310137 92 1 -0.000135610 -0.000214744 -0.000060779 93 19 0.036778402 -0.002644783 -0.027358115 ------------------------------------------------------------------- Cartesian Forces: Max 0.061140924 RMS 0.006936106 Leave Link 716 at Thu Oct 23 02:46:13 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.039020744 RMS 0.005500019 Search for a local minimum. Step number 9 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .55000D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 ITU= 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00298 0.00317 0.00335 0.00361 Eigenvalues --- 0.00409 0.00467 0.00482 0.00581 0.00709 Eigenvalues --- 0.00739 0.00776 0.00783 0.01090 0.01118 Eigenvalues --- 0.01263 0.01329 0.01364 0.01381 0.01435 Eigenvalues --- 0.01493 0.01520 0.01551 0.01563 0.01567 Eigenvalues --- 0.01571 0.01579 0.01583 0.01585 0.01640 Eigenvalues --- 0.01656 0.01694 0.01701 0.01724 0.01728 Eigenvalues --- 0.01822 0.02039 0.02134 0.02208 0.02261 Eigenvalues --- 0.02281 0.02310 0.02498 0.02519 0.02631 Eigenvalues --- 0.02858 0.02970 0.03082 0.03195 0.03274 Eigenvalues --- 0.03647 0.03814 0.03911 0.04189 0.04264 Eigenvalues --- 0.04430 0.04483 0.04503 0.04580 0.04666 Eigenvalues --- 0.04721 0.04728 0.04759 0.04768 0.04783 Eigenvalues --- 0.04879 0.04917 0.05075 0.05176 0.05224 Eigenvalues --- 0.05279 0.05329 0.05368 0.05473 0.05661 Eigenvalues --- 0.05850 0.06059 0.06270 0.06300 0.06491 Eigenvalues --- 0.06545 0.06620 0.06669 0.06763 0.06808 Eigenvalues --- 0.06867 0.06953 0.07026 0.07101 0.07153 Eigenvalues --- 0.07191 0.07295 0.07391 0.07409 0.08017 Eigenvalues --- 0.08722 0.08809 0.09261 0.09310 0.09599 Eigenvalues --- 0.09759 0.10099 0.10260 0.10321 0.10347 Eigenvalues --- 0.10381 0.10412 0.10721 0.10820 0.10914 Eigenvalues --- 0.10963 0.10969 0.11051 0.11490 0.12421 Eigenvalues --- 0.12832 0.13508 0.14205 0.14943 0.15356 Eigenvalues --- 0.15782 0.15847 0.15958 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16017 0.16038 0.16149 0.16548 Eigenvalues --- 0.16983 0.17029 0.17394 0.17543 0.18080 Eigenvalues --- 0.18366 0.19208 0.19295 0.19513 0.19583 Eigenvalues --- 0.20032 0.20135 0.20634 0.20717 0.20984 Eigenvalues --- 0.21092 0.21360 0.22298 0.23706 0.24569 Eigenvalues --- 0.24681 0.24750 0.24990 0.24991 0.24995 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25015 0.25261 0.25457 0.25477 0.25516 Eigenvalues --- 0.25781 0.26080 0.26297 0.26388 0.26585 Eigenvalues --- 0.26760 0.26881 0.26987 0.28286 0.28973 Eigenvalues --- 0.29322 0.29889 0.30330 0.30784 0.31329 Eigenvalues --- 0.31369 0.31452 0.31484 0.31645 0.31740 Eigenvalues --- 0.31752 0.31758 0.31782 0.31813 0.31865 Eigenvalues --- 0.31911 0.31927 0.31945 0.31979 0.32116 Eigenvalues --- 0.32159 0.33954 0.34024 0.34055 0.34060 Eigenvalues --- 0.34125 0.34176 0.34216 0.34225 0.34229 Eigenvalues --- 0.34230 0.34313 0.34383 0.34393 0.35762 Eigenvalues --- 0.38906 0.38960 0.39347 0.39769 0.40050 Eigenvalues --- 0.40801 0.41386 0.41605 0.41778 0.42025 Eigenvalues --- 0.42046 0.42498 0.42948 0.43403 0.43944 Eigenvalues --- 0.44057 0.44087 0.44152 0.44280 0.44302 Eigenvalues --- 0.44608 0.45152 0.45606 0.45730 0.45900 Eigenvalues --- 0.46037 0.46184 0.47267 0.50669 0.52915 Eigenvalues --- 0.53758 0.53883 0.54314 0.55318 0.57015 Eigenvalues --- 0.57397 0.57586 0.57633 0.57922 0.58106 Eigenvalues --- 0.58228 0.58291 0.76063 0.94075 0.95959 Eigenvalues --- 0.97150 1.47682 8.88694 RFO step: Lambda=-5.15834411D-02 EMin= 2.30944429D-03 Quartic linear search produced a step of -0.15132. Iteration 1 RMS(Cart)= 0.22228147 RMS(Int)= 0.00857923 Iteration 2 RMS(Cart)= 0.05012467 RMS(Int)= 0.00062815 Iteration 3 RMS(Cart)= 0.00101021 RMS(Int)= 0.00049559 Iteration 4 RMS(Cart)= 0.00000203 RMS(Int)= 0.00049559 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049559 ITry= 1 IFail=0 DXMaxC= 1.17D+00 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55176 -0.00775 0.00007 -0.01627 -0.01630 2.53547 R2 2.55255 0.00591 -0.00095 0.01985 0.01897 2.57152 R3 2.84792 0.00116 -0.00223 -0.01863 -0.02097 2.82695 R4 6.37824 0.00408 -0.00224 -0.04638 -0.04826 6.32998 R5 2.97238 -0.00711 -0.00044 -0.02692 -0.02731 2.94507 R6 2.05581 -0.00248 -0.00042 -0.01157 -0.01199 2.04382 R7 2.71995 0.00279 -0.00061 0.02842 0.02776 2.74771 R8 2.69660 -0.00254 0.00003 0.02267 0.02271 2.71930 R9 2.90443 0.00550 0.00062 0.01455 0.01534 2.91977 R10 2.07091 -0.00218 -0.00038 -0.01131 -0.01169 2.05922 R11 2.66242 0.00707 0.00093 0.01791 0.01885 2.68127 R12 2.85782 0.00240 0.00028 0.00714 0.00726 2.86508 R13 2.07420 -0.00094 -0.00045 -0.00672 -0.00717 2.06703 R14 2.68305 0.00474 0.00092 0.01985 0.02078 2.70382 R15 2.04576 -0.00088 -0.00011 -0.00571 -0.00582 2.03994 R16 2.71856 0.00261 -0.00167 0.02093 0.01926 2.73781 R17 1.83533 0.00304 0.00063 0.01020 0.01084 1.84616 R18 1.81802 0.00761 0.00094 0.02200 0.02294 1.84095 R19 2.57742 -0.02604 0.00505 -0.04039 -0.03535 2.54208 R20 2.35878 -0.03902 0.00172 -0.04824 -0.04676 2.31202 R21 5.79803 0.00775 0.00047 -0.03428 -0.03354 5.76449 R22 2.70685 0.01006 -0.00116 0.02265 0.02149 2.72834 R23 4.24507 0.03169 0.00122 0.00788 0.00841 4.25349 R24 2.06141 -0.00077 0.00004 -0.00308 -0.00304 2.05836 R25 2.05916 0.00192 0.00017 0.00974 0.00991 2.06908 R26 2.05812 0.00297 0.00028 0.01480 0.01508 2.07320 R27 2.90728 -0.01477 -0.00150 -0.03577 -0.03739 2.86990 R28 2.08167 -0.00103 -0.00034 -0.00725 -0.00758 2.07409 R29 2.73112 -0.00676 -0.00020 -0.00439 -0.00457 2.72655 R30 2.91959 -0.00741 -0.00030 -0.02660 -0.02689 2.89270 R31 2.89322 0.00014 -0.00049 -0.00031 -0.00083 2.89239 R32 2.07344 0.00045 -0.00054 -0.00223 -0.00278 2.07066 R33 2.69577 0.00297 0.00029 0.01843 0.01880 2.71457 R34 2.63327 -0.00411 0.00060 0.00647 0.00707 2.64034 R35 2.92745 0.00615 -0.00012 0.01952 0.01943 2.94688 R36 2.07984 -0.00110 -0.00040 -0.00791 -0.00832 2.07153 R37 2.67453 0.00345 0.00052 0.01178 0.01230 2.68682 R38 2.92747 0.00535 -0.00063 0.01075 0.01013 2.93760 R39 2.08090 -0.00191 -0.00041 -0.01086 -0.01127 2.06963 R40 2.68923 -0.00107 0.00043 -0.00066 -0.00023 2.68900 R41 2.06520 -0.00115 -0.00028 -0.00861 -0.00888 2.05632 R42 2.71642 -0.00752 -0.00065 -0.01117 -0.01183 2.70459 R43 1.81305 0.00937 0.00067 0.02384 0.02451 1.83756 R44 1.81818 0.00832 0.00085 0.02373 0.02457 1.84275 R45 2.51101 -0.00041 0.00001 -0.00430 -0.00429 2.50672 R46 2.31304 -0.00275 -0.00003 -0.00759 -0.00761 2.30542 R47 2.73483 -0.00047 0.00041 0.00396 0.00437 2.73920 R48 2.94768 -0.00624 -0.00018 -0.02141 -0.02158 2.92611 R49 2.07183 -0.00217 -0.00039 -0.01206 -0.01245 2.05937 R50 2.69537 -0.00158 -0.00003 -0.00591 -0.00594 2.68943 R51 2.90660 0.00170 0.00068 -0.01341 -0.01273 2.89386 R52 2.92069 0.00299 -0.00003 0.00515 0.00510 2.92579 R53 2.05553 0.00352 -0.00009 -0.00419 -0.00428 2.05125 R54 2.70606 0.00019 0.00104 0.00657 0.00758 2.71364 R55 2.64953 -0.00106 -0.00005 0.00389 0.00384 2.65338 R56 2.89129 0.00333 -0.00040 0.01020 0.00980 2.90110 R57 2.08110 -0.00185 -0.00041 -0.01027 -0.01068 2.07043 R58 2.68127 -0.00066 0.00017 0.00112 0.00128 2.68255 R59 2.95631 -0.00329 -0.00034 -0.00885 -0.00917 2.94714 R60 2.07263 -0.00067 -0.00037 -0.00812 -0.00849 2.06414 R61 2.67438 0.00024 0.00063 0.00320 0.00383 2.67821 R62 2.07161 -0.00294 -0.00034 -0.01533 -0.01567 2.05594 R63 2.72264 -0.00801 -0.00046 -0.01310 -0.01356 2.70908 R64 1.81721 0.00891 0.00081 0.02494 0.02575 1.84296 R65 1.82056 0.00795 0.00075 0.02324 0.02399 1.84455 R66 2.52498 0.01479 0.00109 0.03829 0.03938 2.56435 R67 2.27398 0.01671 -0.00022 0.02671 0.02649 2.30046 R68 2.71748 0.00620 0.00131 0.02447 0.02578 2.74327 R69 2.06029 -0.00084 -0.00030 -0.00153 -0.00183 2.05846 R70 2.05983 -0.00007 -0.00025 0.00015 -0.00010 2.05973 R71 2.06147 0.00086 0.00004 0.00308 0.00312 2.06459 R72 2.93678 -0.01703 -0.00108 -0.05079 -0.05224 2.88454 R73 2.08799 -0.00166 -0.00045 -0.00866 -0.00911 2.07889 R74 2.70550 -0.00129 0.00002 -0.00510 -0.00498 2.70052 R75 2.92199 -0.00838 0.00010 -0.03138 -0.03128 2.89071 R76 2.91056 0.00194 -0.00024 0.00279 0.00290 2.91345 R77 2.06943 -0.00063 -0.00041 -0.00563 -0.00605 2.06338 R78 2.69856 0.00106 0.00109 0.00813 0.00929 2.70784 R79 2.65722 0.00339 0.00057 0.01122 0.01179 2.66901 R80 2.90650 0.00213 -0.00038 0.00399 0.00353 2.91004 R81 2.07530 -0.00216 -0.00038 -0.01138 -0.01176 2.06354 R82 2.66598 -0.00003 0.00035 0.00218 0.00253 2.66851 R83 2.91558 0.00298 -0.00051 0.00803 0.00747 2.92306 R84 2.07757 -0.00157 -0.00036 -0.00891 -0.00927 2.06830 R85 2.66840 -0.00024 0.00043 0.00220 0.00263 2.67104 R86 2.07546 -0.00198 -0.00035 -0.01076 -0.01111 2.06434 R87 1.81643 0.00754 0.00085 0.02191 0.02276 1.83919 R88 1.82006 0.00828 0.00082 0.02383 0.02466 1.84472 R89 1.81962 0.00696 0.00078 0.02102 0.02180 1.84142 R90 2.51782 0.01648 0.00068 0.03334 0.03402 2.55183 R91 2.27680 0.01511 -0.00018 0.02214 0.02195 2.29875 R92 2.70734 0.00524 0.00102 0.02021 0.02123 2.72856 R93 2.05935 0.00041 -0.00002 0.00089 0.00087 2.06021 R94 2.05900 -0.00025 -0.00032 0.00096 0.00064 2.05964 R95 2.06676 0.00073 -0.00009 0.00299 0.00291 2.06967 R96 2.06350 0.00009 -0.00004 -0.00018 -0.00021 2.06329 R97 2.06344 0.00043 0.00002 0.00196 0.00199 2.06542 R98 2.05679 -0.00021 -0.00005 -0.00125 -0.00130 2.05549 A1 2.16144 -0.00122 0.00166 -0.01495 -0.01308 2.14836 A2 2.05880 0.00493 -0.00201 0.03889 0.03694 2.09573 A3 2.45689 -0.00029 -0.00353 0.00363 0.00035 2.45724 A4 2.05872 -0.00355 0.00038 -0.02209 -0.02219 2.03652 A5 1.23696 -0.00425 0.00160 -0.03025 -0.03002 1.20694 A6 1.92839 0.00415 0.00001 0.03163 0.03245 1.96084 A7 1.98996 0.00074 0.00031 -0.01599 -0.01587 1.97409 A8 2.05954 -0.01806 0.00173 -0.12814 -0.12562 1.93392 A9 1.81251 -0.00096 0.00125 0.00379 0.00396 1.81647 A10 1.88726 0.00889 0.00120 0.05695 0.05774 1.94500 A11 1.76449 0.00749 -0.00477 0.06984 0.06201 1.82650 A12 1.96669 -0.00059 0.00025 0.00492 0.00502 1.97172 A13 1.86950 0.00061 -0.00041 -0.00245 -0.00274 1.86676 A14 2.01022 -0.00603 -0.00035 -0.04094 -0.04113 1.96909 A15 1.87175 -0.00025 -0.00020 -0.00270 -0.00319 1.86856 A16 1.90573 0.00434 0.00070 0.02143 0.02226 1.92798 A17 1.82942 0.00236 -0.00006 0.02255 0.02223 1.85165 A18 1.90916 0.00050 -0.00131 0.00586 0.00463 1.91378 A19 1.84052 0.00126 0.00013 0.00385 0.00407 1.84459 A20 1.87868 -0.00175 0.00042 -0.00766 -0.00740 1.87128 A21 1.94798 -0.00171 -0.00057 -0.01249 -0.01309 1.93489 A22 1.93233 0.00163 0.00131 0.00917 0.01049 1.94282 A23 1.95128 0.00004 -0.00005 0.00125 0.00123 1.95251 A24 2.01864 0.00154 -0.00081 0.00329 0.00231 2.02095 A25 2.11817 -0.00056 0.00037 -0.00123 -0.00096 2.11720 A26 2.14548 -0.00098 0.00028 -0.00313 -0.00295 2.14253 A27 2.03056 0.00232 -0.00201 0.02389 0.02154 2.05210 A28 2.11309 0.02136 0.00718 0.01426 0.02144 2.13453 A29 1.93942 -0.00402 0.00046 -0.02483 -0.02436 1.91506 A30 1.88771 0.00237 -0.00009 0.01473 0.01464 1.90235 A31 1.87010 0.01356 0.00140 0.08971 0.09205 1.96214 A32 2.21708 0.00111 -0.00003 0.00578 0.00554 2.22263 A33 2.19597 -0.01464 -0.00137 -0.09526 -0.09765 2.09831 A34 2.85455 -0.01262 -0.00099 -0.08744 -0.08847 2.76607 A35 2.00561 0.00647 0.00081 0.02532 0.02612 2.03174 A36 1.83091 0.00231 -0.00002 0.01919 0.01920 1.85012 A37 1.93630 -0.00155 0.00043 -0.00589 -0.00548 1.93082 A38 1.94541 -0.00306 0.00038 -0.01775 -0.01737 1.92803 A39 1.92479 0.00009 -0.00035 -0.00396 -0.00431 1.92048 A40 1.92210 0.00054 -0.00025 0.00028 0.00008 1.92218 A41 1.90369 0.00165 -0.00018 0.00814 0.00791 1.91159 A42 1.87014 0.00471 0.00044 0.01783 0.01821 1.88835 A43 1.96155 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0.01003 0.01004 -0.78283 D107 -1.38996 0.00834 0.00151 -0.00374 -0.00224 -1.39220 D108 0.68634 -0.00175 -0.00141 -0.01490 -0.01638 0.66996 D109 2.76919 -0.00189 -0.00002 -0.03785 -0.03809 2.73111 D110 2.85411 0.00892 0.00126 0.01272 0.01396 2.86807 D111 -1.35277 -0.00116 -0.00167 0.00156 -0.00018 -1.35295 D112 0.73008 -0.00131 -0.00028 -0.02139 -0.02188 0.70819 D113 0.79418 0.00805 0.00136 0.01291 0.01437 0.80856 D114 2.87049 -0.00203 -0.00156 0.00175 0.00024 2.87073 D115 -1.32985 -0.00217 -0.00018 -0.02120 -0.02147 -1.35132 D116 -1.24040 -0.00072 -0.00012 0.00759 0.00752 -1.23288 D117 2.83888 0.00064 -0.00009 -0.00580 -0.00592 2.83297 D118 0.82544 0.00005 0.00025 -0.00209 -0.00186 0.82357 D119 2.47121 -0.00407 0.00098 0.03556 0.03659 2.50780 D120 -1.73158 -0.00170 0.00125 0.04049 0.04172 -1.68985 D121 0.41333 0.00048 0.00075 0.03479 0.03551 0.44884 D122 3.13710 -0.00019 0.00063 0.00325 0.00414 3.14125 D123 -0.01260 -0.00037 -0.00010 -0.00839 -0.00875 -0.02134 D124 -1.11743 0.00002 0.00005 0.00123 0.00128 -1.11615 D125 0.99155 0.00037 -0.00017 0.00329 0.00313 0.99468 D126 3.07546 0.00019 -0.00011 0.00217 0.00206 3.07752 D127 -2.52855 0.00311 -0.00026 -0.01560 -0.01587 -2.54442 D128 1.64361 -0.00026 -0.00067 -0.02059 -0.02126 1.62235 D129 -0.44449 -0.00152 -0.00017 -0.02205 -0.02226 -0.46674 D130 1.64135 0.00382 0.00036 -0.00457 -0.00422 1.63713 D131 -0.46967 0.00045 -0.00005 -0.00956 -0.00961 -0.47928 D132 -2.55777 -0.00081 0.00046 -0.01103 -0.01060 -2.56837 D133 -0.53541 0.00303 -0.00033 -0.01665 -0.01697 -0.55239 D134 -2.64644 -0.00034 -0.00075 -0.02164 -0.02236 -2.66880 D135 1.54865 -0.00160 -0.00024 -0.02311 -0.02336 1.52529 D136 1.19441 0.00145 -0.00028 0.01626 0.01599 1.21040 D137 -0.90366 0.00186 -0.00029 0.02650 0.02618 -0.87748 D138 -2.91649 -0.00302 -0.00047 0.01589 0.01545 -2.90105 D139 1.67331 0.00007 -0.00022 -0.00431 -0.00462 1.66869 D140 -1.48421 0.00204 -0.00081 -0.01058 -0.01136 -1.49558 D141 -2.57640 -0.00130 -0.00009 -0.01070 -0.01088 -2.58728 D142 0.54927 0.00066 -0.00068 -0.01696 -0.01763 0.53164 D143 -0.50817 0.00140 -0.00046 -0.00771 -0.00816 -0.51633 D144 2.61750 0.00336 -0.00105 -0.01397 -0.01491 2.60259 D145 1.62328 0.00014 0.00004 -0.00241 -0.00235 1.62092 D146 -0.43169 0.00013 0.00014 -0.00414 -0.00401 -0.43570 D147 -2.59079 0.00046 0.00013 -0.00255 -0.00241 -2.59320 D148 -0.40457 0.00047 0.00002 -0.00289 -0.00286 -0.40743 D149 -2.45954 0.00045 0.00012 -0.00462 -0.00451 -2.46405 D150 1.66455 0.00078 0.00011 -0.00304 -0.00292 1.66163 D151 -2.53426 -0.00210 -0.00010 -0.02157 -0.02164 -2.55591 D152 1.69396 -0.00212 0.00000 -0.02330 -0.02329 1.67066 D153 -0.46514 -0.00178 -0.00001 -0.02172 -0.02170 -0.48684 D154 -0.70045 -0.00152 0.00015 -0.00598 -0.00577 -0.70622 D155 -2.80280 -0.00062 -0.00002 -0.00128 -0.00121 -2.80402 D156 1.39138 0.00039 -0.00003 0.00356 0.00356 1.39494 D157 -2.74314 0.00130 -0.00025 0.01156 0.01129 -2.73185 D158 -0.61446 -0.00033 -0.00018 -0.00224 -0.00235 -0.61680 D159 1.40133 0.00001 -0.00009 0.00512 0.00499 1.40632 D160 1.04713 0.00028 -0.00007 0.00763 0.00753 1.05465 D161 3.12115 -0.00068 -0.00011 0.00147 0.00130 3.12245 D162 -1.18276 0.00102 -0.00032 0.01402 0.01368 -1.16908 D163 3.08881 0.00095 -0.00015 0.01263 0.01248 3.10130 D164 -1.12034 -0.00001 -0.00019 0.00647 0.00626 -1.11409 D165 0.85892 0.00169 -0.00039 0.01902 0.01864 0.87756 D166 -1.10176 0.00151 -0.00014 0.01632 0.01619 -1.08556 D167 0.97227 0.00055 -0.00018 0.01016 0.00996 0.98224 D168 2.95154 0.00225 -0.00038 0.02271 0.02235 2.97389 D169 1.09255 -0.00118 0.00032 -0.01617 -0.01584 1.07672 D170 -3.06983 -0.00200 0.00062 -0.02229 -0.02169 -3.09151 D171 -1.01932 -0.00137 0.00045 -0.01763 -0.01719 -1.03651 D172 -2.64059 0.00264 0.00018 0.00038 0.00053 -2.64006 D173 -0.58173 -0.00210 0.00003 -0.00455 -0.00454 -0.58627 D174 1.48986 0.00009 0.00020 0.00525 0.00541 1.49528 D175 1.61072 0.00306 -0.00011 0.00089 0.00076 1.61148 D176 -2.61360 -0.00168 -0.00026 -0.00404 -0.00432 -2.61792 D177 -0.54201 0.00051 -0.00009 0.00576 0.00564 -0.53637 D178 -0.42283 0.00210 0.00019 -0.00400 -0.00381 -0.42663 D179 1.63603 -0.00263 0.00005 -0.00893 -0.00888 1.62715 D180 -2.57556 -0.00045 0.00022 0.00087 0.00107 -2.57448 D181 1.17454 -0.00195 -0.00011 -0.00773 -0.00786 1.16667 D182 -1.03436 0.00161 -0.00017 0.00500 0.00486 -1.02950 D183 -3.11848 0.00061 0.00009 0.00544 0.00553 -3.11295 D184 1.79309 -0.00786 -0.00046 -0.06791 -0.06611 1.72699 D185 -2.46991 -0.00400 -0.00027 -0.03560 -0.03765 -2.50756 D186 -0.45809 0.00250 0.00006 0.02449 0.02405 -0.43404 D187 -0.24667 0.00301 -0.00129 0.02040 0.01894 -0.22773 D188 2.91052 0.00118 -0.00070 0.02736 0.02682 2.93734 D189 -0.67352 -0.00103 0.00004 -0.00982 -0.00977 -0.68329 D190 1.47559 -0.00037 0.00027 -0.00705 -0.00682 1.46878 D191 -2.74425 -0.00062 0.00021 -0.00835 -0.00812 -2.75236 D192 2.96715 0.00919 -0.00011 0.06891 0.06727 3.03442 D193 0.97774 -0.00184 -0.00041 0.00496 0.00419 0.98193 D194 -1.07671 -0.00198 -0.00046 -0.02171 -0.02193 -1.09864 D195 0.91157 0.00856 -0.00001 0.05522 0.05465 0.96621 D196 -1.07784 -0.00247 -0.00031 -0.00873 -0.00843 -1.08627 D197 -3.13229 -0.00261 -0.00036 -0.03540 -0.03455 3.11635 D198 -1.25981 0.00880 -0.00024 0.08069 0.07908 -1.18073 D199 3.03396 -0.00222 -0.00054 0.01674 0.01601 3.04997 D200 0.97952 -0.00236 -0.00060 -0.00993 -0.01012 0.96940 D201 1.04913 0.00670 0.00000 0.02694 0.02659 1.07572 D202 -0.96842 0.00185 -0.00001 0.01156 0.01094 -0.95749 D203 -2.92198 -0.01363 -0.00130 -0.07202 -0.07435 -2.99632 D204 -2.97964 0.00013 0.00020 -0.01407 -0.01362 -2.99326 D205 0.11259 0.00118 -0.00003 -0.00445 -0.00438 0.10821 D206 -0.91501 -0.00303 -0.00026 -0.02375 -0.02537 -0.94039 D207 2.17721 -0.00198 -0.00050 -0.01412 -0.01614 2.16107 D208 1.09282 0.00284 0.00034 0.02350 0.02519 1.11801 D209 -2.09814 0.00389 0.00010 0.03313 0.03442 -2.06371 D210 2.85851 0.00068 -0.00041 0.00774 0.00729 2.86580 D211 0.77555 0.00118 -0.00047 0.01636 0.01586 0.79141 D212 -1.21287 0.00046 -0.00026 0.01274 0.01244 -1.20044 D213 0.84097 0.00235 -0.00012 0.01530 0.01527 0.85624 D214 -1.24200 0.00285 -0.00018 0.02393 0.02384 -1.21815 D215 3.05276 0.00213 0.00004 0.02030 0.02042 3.07319 D216 -1.29143 0.00025 -0.00040 0.00325 0.00286 -1.28857 D217 2.90880 0.00074 -0.00046 0.01188 0.01143 2.92023 D218 0.92037 0.00002 -0.00024 0.00825 0.00801 0.92838 D219 -0.91524 -0.00317 0.00037 -0.02714 -0.02702 -0.94226 D220 -3.00817 -0.00090 0.00040 -0.01564 -0.01530 -3.02347 D221 1.17701 -0.00228 0.00003 -0.02743 -0.02760 1.14941 D222 -2.64951 -0.00098 0.00002 -0.00371 -0.00376 -2.65327 D223 -0.52935 -0.00155 0.00011 -0.01363 -0.01358 -0.54292 D224 1.47719 0.00110 0.00041 0.00058 0.00112 1.47830 D225 -0.92805 0.00347 -0.00006 0.02205 0.02209 -0.90596 D226 1.15527 0.00117 0.00005 0.00667 0.00666 1.16193 D227 -3.10659 0.00128 -0.00002 0.01013 0.01009 -3.09650 D228 1.15523 0.00161 0.00007 0.00908 0.00923 1.16446 D229 -3.04463 -0.00069 0.00018 -0.00630 -0.00620 -3.05083 D230 -1.02331 -0.00057 0.00011 -0.00284 -0.00278 -1.02608 D231 -3.10359 0.00187 -0.00009 0.01277 0.01281 -3.09078 D232 -1.02027 -0.00043 0.00002 -0.00260 -0.00262 -1.02289 D233 1.00106 -0.00031 -0.00005 0.00086 0.00080 1.00186 D234 -1.17660 0.00043 -0.00056 0.01023 0.00979 -1.16681 D235 1.00931 0.00181 -0.00020 0.01931 0.01900 1.02831 D236 3.07393 0.00170 -0.00039 0.01750 0.01710 3.09103 D237 -1.12253 0.00520 0.00063 0.02666 0.02697 -1.09555 D238 1.02635 -0.00431 0.00007 -0.02186 -0.02184 1.00450 D239 3.12186 -0.00223 0.00009 -0.01544 -0.01610 3.10576 D240 3.07105 0.00648 0.00044 0.03936 0.03974 3.11079 D241 -1.06327 -0.00303 -0.00012 -0.00916 -0.00908 -1.07234 D242 1.03225 -0.00095 -0.00010 -0.00274 -0.00333 1.02892 D243 1.06486 0.00600 0.00049 0.03580 0.03625 1.10111 D244 -3.06945 -0.00351 -0.00006 -0.01272 -0.01257 -3.08202 D245 -0.97394 -0.00143 -0.00004 -0.00630 -0.00682 -0.98076 D246 0.93555 -0.00041 -0.00007 -0.00310 -0.00310 0.93245 D247 -1.23119 -0.00035 0.00009 -0.00389 -0.00381 -1.23500 D248 3.00391 0.00000 0.00005 -0.00214 -0.00215 3.00176 D249 0.01158 0.00010 0.00004 0.00420 0.00448 0.01606 D250 -3.08540 0.00028 0.00034 0.00004 0.00013 -3.08527 D251 3.08961 -0.00042 0.00004 -0.00445 -0.00441 3.08520 D252 -1.11313 -0.00061 -0.00004 -0.00569 -0.00572 -1.11885 D253 1.02997 -0.00010 0.00013 -0.00321 -0.00309 1.02688 Item Value Threshold Converged? Maximum Force 0.039021 0.000450 NO RMS Force 0.005500 0.000300 NO Maximum Displacement 1.166160 0.001800 NO RMS Displacement 0.265183 0.001200 NO Predicted change in Energy=-3.211971D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:46:14 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.560533 0.108107 1.147386 2 6 0 -5.504231 -1.459153 -0.344534 3 6 0 -6.713562 -1.222841 -1.298730 4 6 0 -8.008465 -0.840196 -0.547685 5 6 0 -7.707882 0.246634 0.465779 6 1 0 -6.906195 -2.167015 -1.807512 7 1 0 -8.698974 -0.477492 -1.314563 8 1 0 -8.332363 1.118358 0.589977 9 1 0 -5.289232 -2.509965 -0.205601 10 8 0 -5.735408 -0.964310 1.003012 11 8 0 -4.344242 -0.740924 -0.802001 12 8 0 -6.433392 -0.276711 -2.318300 13 1 0 -6.059364 0.534114 -1.921949 14 8 0 -8.494455 -2.025517 0.089514 15 1 0 -9.425090 -1.890075 0.343722 16 6 0 -6.184676 1.108853 2.193873 17 8 0 -7.249316 1.550277 2.887610 18 8 0 -5.066623 1.539663 2.441324 19 6 0 -7.005926 2.620987 3.825065 20 1 0 -7.967063 2.837832 4.289434 21 1 0 -6.283079 2.310170 4.586451 22 1 0 -6.629606 3.509632 3.303241 23 6 0 -2.879468 0.296942 -2.349849 24 6 0 -1.442740 -1.098595 -0.914328 25 6 0 -1.599323 -2.191939 -1.973943 26 6 0 -3.077708 -2.174857 -2.469810 27 6 0 -3.844750 -0.859499 -2.156784 28 1 0 -2.557231 0.302866 -3.399023 29 1 0 -1.399762 -3.156921 -1.493682 30 1 0 -3.022884 -2.238978 -3.561755 31 1 0 -4.663956 -0.767334 -2.867058 32 1 0 -2.151833 -1.359320 -0.120684 33 8 0 -1.728178 0.187455 -1.487124 34 8 0 -0.237660 -0.978297 -0.217549 35 8 0 -0.790787 -1.990949 -3.126074 36 1 0 0.127584 -2.246749 -2.934471 37 8 0 -3.846063 -3.253349 -1.948955 38 1 0 -3.546195 -4.082248 -2.365975 39 6 0 -3.482353 1.677982 -2.080671 40 8 0 -2.555602 2.609470 -2.262487 41 8 0 -4.631933 1.887000 -1.729783 42 6 0 1.778926 0.242502 0.148135 43 6 0 3.772842 -1.062952 0.254204 44 6 0 3.351317 -1.595885 -1.136989 45 6 0 1.853545 -1.932309 -1.154826 46 6 0 1.007477 -0.658916 -0.846826 47 1 0 2.356678 0.964881 -0.428038 48 1 0 3.912307 -2.519886 -1.315599 49 1 0 1.633182 -2.279394 -2.166798 50 1 0 0.837887 -0.102937 -1.766489 51 1 0 4.135380 -1.866622 0.887400 52 8 0 2.656741 -0.515459 0.972990 53 8 0 4.783850 -0.110681 0.047906 54 8 0 3.552134 -0.647825 -2.174274 55 1 0 4.507228 -0.454044 -2.211169 56 8 0 1.540468 -3.029997 -0.314795 57 1 0 1.695968 -2.762168 0.610865 58 6 0 0.800352 1.086942 0.969352 59 8 0 0.386584 0.686594 2.198156 60 8 0 0.425556 2.141832 0.491144 61 6 0 0.574035 -0.640511 2.755842 62 1 0 0.429596 -1.409234 1.997717 63 1 0 1.560617 -0.730155 3.210423 64 1 0 -0.192296 -0.740338 3.528112 65 6 0 6.989801 -0.621108 0.986781 66 6 0 7.954830 1.066513 -0.412557 67 6 0 6.752706 2.002055 -0.174647 68 6 0 6.016399 1.648095 1.130701 69 6 0 5.675461 0.139365 1.142286 70 1 0 7.637549 -0.277647 1.806947 71 1 0 6.057282 1.875750 -1.007021 72 1 0 6.672237 1.858968 1.981191 73 1 0 5.186319 -0.111261 2.086359 74 1 0 8.293003 1.135978 -1.448438 75 8 0 7.610606 -0.316482 -0.263818 76 8 0 8.957221 1.460066 0.501307 77 1 0 9.832538 1.245963 0.133594 78 8 0 7.162467 3.351626 -0.244068 79 1 0 7.752944 3.520191 0.514783 80 8 0 4.874016 2.451920 1.346735 81 1 0 4.320407 2.391660 0.547102 82 6 0 6.867092 -2.141492 1.102357 83 8 0 8.012543 -2.855074 1.149757 84 8 0 5.779903 -2.679897 1.191115 85 6 0 9.341729 -2.291931 1.118690 86 1 0 10.015340 -3.141552 1.232570 87 1 0 9.529228 -1.788141 0.170560 88 1 0 9.502297 -1.597147 1.949954 89 6 0 -2.950978 3.987827 -2.050528 90 1 0 -3.711421 4.274330 -2.779750 91 1 0 -3.346818 4.121991 -1.040623 92 1 0 -2.041082 4.568595 -2.184445 93 19 0 -3.354563 1.074442 1.056140 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1124837 0.0217366 0.0208003 Leave Link 202 at Thu Oct 23 02:46:14 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8758.5072095257 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 02:46:14 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 771 779 780 781 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 02:46:17 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:46:17 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.026569 0.002658 0.012801 Rot= 0.999994 -0.002602 -0.000700 -0.002044 Ang= -0.39 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.78754231706 Leave Link 401 at Thu Oct 23 02:46:35 2014, MaxMem= 1048576000 cpu: 141.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.72448971289 DIIS: error= 7.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.72448971289 IErMin= 1 ErrMin= 7.24D-03 ErrMax= 7.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-01 BMatP= 1.61D-01 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.24D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.869 Goal= None Shift= 0.000 GapD= 0.869 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.50D-04 MaxDP=6.03D-02 OVMax= 6.57D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.50D-04 CP: 9.97D-01 E= -3496.00262696870 Delta-E= -0.278137255807 Rises=F Damp=F DIIS: error= 1.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.00262696870 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-03 BMatP= 1.61D-01 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: -0.254D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.251D-01 0.103D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.77D-04 MaxDP=2.06D-02 DE=-2.78D-01 OVMax= 1.91D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.72D-04 CP: 9.97D-01 1.05D+00 E= -3495.99896326184 Delta-E= 0.003663706855 Rises=F Damp=F DIIS: error= 2.35D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.00262696870 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 2.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-02 BMatP= 5.09D-03 IDIUse=3 WtCom= 1.71D-01 WtEn= 8.29D-01 Coeff-Com: -0.448D-01 0.649D+00 0.396D+00 Coeff-En: 0.000D+00 0.636D+00 0.364D+00 Coeff: -0.766D-02 0.638D+00 0.370D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=1.52D-02 DE= 3.66D-03 OVMax= 1.98D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.38D-05 CP: 9.97D-01 1.07D+00 4.35D-01 E= -3496.00782121232 Delta-E= -0.008857950475 Rises=F Damp=F DIIS: error= 3.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.00782121232 IErMin= 4 ErrMin= 3.43D-04 ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-04 BMatP= 5.09D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 Coeff-Com: -0.205D-01 0.240D+00 0.190D+00 0.591D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.204D-01 0.239D+00 0.189D+00 0.592D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=3.42D-03 DE=-8.86D-03 OVMax= 4.43D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.99D-05 CP: 9.97D-01 1.08D+00 4.63D-01 7.11D-01 E= -3496.00797764611 Delta-E= -0.000156433789 Rises=F Damp=F DIIS: error= 2.77D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.00797764611 IErMin= 5 ErrMin= 2.77D-04 ErrMax= 2.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 2.93D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.77D-03 Coeff-Com: -0.654D-02 0.620D-01 0.677D-01 0.402D+00 0.475D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.275D+00 0.725D+00 Coeff: -0.652D-02 0.619D-01 0.676D-01 0.401D+00 0.476D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=1.53D-03 DE=-1.56D-04 OVMax= 1.46D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.93D-06 CP: 9.97D-01 1.08D+00 4.66D-01 8.01D-01 6.11D-01 E= -3496.00805931092 Delta-E= -0.000081664815 Rises=F Damp=F DIIS: error= 3.36D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.00805931092 IErMin= 6 ErrMin= 3.36D-05 ErrMax= 3.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-06 BMatP= 1.10D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.590D-02 0.138D-01 0.130D+00 0.219D+00 0.632D+00 Coeff: -0.115D-02 0.590D-02 0.138D-01 0.130D+00 0.219D+00 0.632D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=2.68D-04 DE=-8.17D-05 OVMax= 3.08D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 9.97D-01 1.08D+00 4.70D-01 8.16D-01 6.51D-01 CP: 7.51D-01 E= -3496.00806187810 Delta-E= -0.000002567172 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.00806187810 IErMin= 7 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-07 BMatP= 3.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-03-0.526D-02-0.144D-02 0.188D-01 0.570D-01 0.340D+00 Coeff-Com: 0.591D+00 Coeff: 0.229D-03-0.526D-02-0.144D-02 0.188D-01 0.570D-01 0.340D+00 Coeff: 0.591D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=7.85D-05 DE=-2.57D-06 OVMax= 2.02D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.99D-07 CP: 9.97D-01 1.08D+00 4.70D-01 8.19D-01 6.60D-01 CP: 8.13D-01 6.93D-01 E= -3496.00806234628 Delta-E= -0.000000468186 Rises=F Damp=F DIIS: error= 4.89D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.00806234628 IErMin= 8 ErrMin= 4.89D-06 ErrMax= 4.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-08 BMatP= 5.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-03-0.345D-02-0.192D-02 0.324D-03 0.148D-01 0.141D+00 Coeff-Com: 0.339D+00 0.510D+00 Coeff: 0.216D-03-0.345D-02-0.192D-02 0.324D-03 0.148D-01 0.141D+00 Coeff: 0.339D+00 0.510D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=3.77D-07 MaxDP=3.31D-05 DE=-4.68D-07 OVMax= 9.99D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.92D-07 CP: 9.97D-01 1.08D+00 4.70D-01 8.20D-01 6.61D-01 CP: 8.27D-01 7.47D-01 7.21D-01 E= -3496.00806240167 Delta-E= -0.000000055388 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.00806240167 IErMin= 9 ErrMin= 2.61D-06 ErrMax= 2.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 7.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.898D-04-0.114D-02-0.938D-03-0.347D-02-0.156D-02 0.234D-01 Coeff-Com: 0.101D+00 0.317D+00 0.566D+00 Coeff: 0.898D-04-0.114D-02-0.938D-03-0.347D-02-0.156D-02 0.234D-01 Coeff: 0.101D+00 0.317D+00 0.566D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=1.81D-05 DE=-5.54D-08 OVMax= 3.88D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 9.97D-01 1.08D+00 4.70D-01 8.20D-01 6.62D-01 CP: 8.30D-01 7.60D-01 8.08D-01 7.12D-01 E= -3496.00806241237 Delta-E= -0.000000010701 Rises=F Damp=F DIIS: error= 9.63D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.00806241237 IErMin=10 ErrMin= 9.63D-07 ErrMax= 9.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-04-0.181D-03-0.277D-03-0.204D-02-0.287D-02-0.623D-02 Coeff-Com: 0.123D-01 0.113D+00 0.334D+00 0.552D+00 Coeff: 0.230D-04-0.181D-03-0.277D-03-0.204D-02-0.287D-02-0.623D-02 Coeff: 0.123D-01 0.113D+00 0.334D+00 0.552D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=5.35D-08 MaxDP=7.73D-06 DE=-1.07D-08 OVMax= 8.08D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.71D-08 CP: 9.97D-01 1.08D+00 4.70D-01 8.20D-01 6.62D-01 CP: 8.31D-01 7.68D-01 8.23D-01 7.81D-01 7.52D-01 E= -3496.00806241344 Delta-E= -0.000000001071 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.00806241344 IErMin=11 ErrMin= 3.13D-07 ErrMax= 3.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 1.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-05 0.881D-04-0.316D-05-0.617D-03-0.140D-02-0.751D-02 Coeff-Com: -0.978D-02 0.126D-01 0.101D+00 0.317D+00 0.588D+00 Coeff: -0.157D-05 0.881D-04-0.316D-05-0.617D-03-0.140D-02-0.751D-02 Coeff: -0.978D-02 0.126D-01 0.101D+00 0.317D+00 0.588D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=1.96D-06 DE=-1.07D-09 OVMax= 3.08D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 9.97D-01 1.08D+00 4.70D-01 8.20D-01 6.62D-01 CP: 8.31D-01 7.69D-01 8.31D-01 8.02D-01 8.07D-01 CP: 6.90D-01 E= -3496.00806241362 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.00806241362 IErMin=12 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-11 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-05 0.696D-04 0.238D-04-0.184D-03-0.589D-03-0.392D-02 Coeff-Com: -0.707D-02-0.287D-02 0.298D-01 0.138D+00 0.356D+00 0.490D+00 Coeff: -0.302D-05 0.696D-04 0.238D-04-0.184D-03-0.589D-03-0.392D-02 Coeff: -0.707D-02-0.287D-02 0.298D-01 0.138D+00 0.356D+00 0.490D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=8.01D-09 MaxDP=8.66D-07 DE=-1.76D-10 OVMax= 2.58D-06 SCF Done: E(RB3LYP) = -3496.00806241 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0074 KE= 3.470160371436D+03 PE=-2.569017529931D+04 EE= 9.965499655938D+03 Leave Link 502 at Thu Oct 23 02:51:38 2014, MaxMem= 1048576000 cpu: 2418.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:51:39 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:51:39 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:52:50 2014, MaxMem= 1048576000 cpu: 568.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.83912406D+00 4.57033976D-01 5.14476782D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017048443 0.009743818 0.008917001 2 6 -0.003041518 0.012041205 -0.002350831 3 6 -0.002575426 -0.002015342 -0.002739203 4 6 -0.000973189 0.000781632 0.000748017 5 6 0.007020760 -0.008796667 -0.008762895 6 1 -0.000969529 -0.001149080 -0.002037351 7 1 -0.002050885 -0.000504428 -0.000264632 8 1 -0.002876372 0.000317655 0.002414098 9 1 0.002286281 -0.002731836 0.000008539 10 8 0.017175447 0.001538487 -0.009094420 11 8 0.000611553 -0.007919363 0.007854185 12 8 -0.015465283 0.002858450 0.006248372 13 1 0.000488048 0.000590337 -0.000476057 14 8 -0.001184730 0.001920865 -0.001403571 15 1 0.004439679 0.000682504 -0.000394922 16 6 -0.017053656 0.009353963 0.019889813 17 8 0.001732368 -0.005922849 -0.011425111 18 8 -0.014665175 -0.000367625 0.013069281 19 6 0.002766300 0.003592780 0.002578231 20 1 -0.000966209 -0.001699750 -0.001572716 21 1 -0.000760010 -0.000262814 -0.002200402 22 1 -0.000458288 -0.002656307 0.000730303 23 6 0.006087914 -0.004193491 0.001330931 24 6 0.004670856 -0.000499672 -0.004075472 25 6 0.001454605 -0.000014676 -0.001868780 26 6 -0.001811902 -0.002417204 0.003891599 27 6 0.006550434 -0.008274412 -0.004051533 28 1 0.003359755 -0.002682801 -0.000446952 29 1 0.001065664 -0.001391156 -0.000047467 30 1 0.000885121 0.000878346 -0.002096852 31 1 0.000877690 -0.001302336 0.002492161 32 1 -0.002239448 0.002967350 0.000702103 33 8 -0.003697132 0.005215311 0.007688623 34 8 -0.005432463 -0.006681603 -0.000314556 35 8 -0.000361293 0.001096157 0.000574262 36 1 -0.005581920 -0.000009140 -0.000348698 37 8 0.000163631 -0.000307603 0.000195070 38 1 -0.001064475 0.004485239 0.001759355 39 6 0.005333740 -0.003885948 -0.003088616 40 8 -0.004280359 0.004197441 0.000467477 41 8 -0.002298341 0.006608846 0.001887876 42 6 0.000785807 0.002216117 0.000745205 43 6 -0.009120827 0.001458462 0.001494191 44 6 0.001420468 0.001978116 0.001703369 45 6 -0.000633435 -0.001675434 0.004486996 46 6 0.002442851 0.001200536 -0.003149405 47 1 0.001514627 0.000923383 -0.001784167 48 1 0.001031733 -0.000964430 -0.002022572 49 1 0.001881571 -0.001204325 -0.001151951 50 1 -0.001741501 0.002170819 -0.001178704 51 1 -0.004099183 0.002942926 -0.001849618 52 8 -0.000407906 -0.001734007 -0.002212729 53 8 0.000822299 0.000895100 -0.001520906 54 8 0.002796426 -0.001013602 -0.002605972 55 1 -0.004820696 0.000552004 0.002774368 56 8 0.000753414 0.002547215 0.003392647 57 1 -0.000014247 -0.000098556 -0.004916823 58 6 0.005861912 0.001616688 0.000207795 59 8 -0.005656860 0.003937752 -0.005907399 60 8 -0.005528317 -0.009409089 0.011705743 61 6 0.001504089 0.002776299 -0.000872980 62 1 -0.000437554 0.000612459 -0.000002712 63 1 0.000325800 0.001066783 -0.000882388 64 1 -0.000487730 0.001865395 -0.000520522 65 6 0.004602507 0.001874393 0.002372390 66 6 0.000235029 -0.003326059 0.003461833 67 6 0.002304780 0.004117419 0.000338660 68 6 -0.006429060 -0.000103871 -0.001196442 69 6 -0.000469823 0.003908349 -0.000532638 70 1 0.002095766 -0.000943748 0.000894768 71 1 -0.001469192 -0.002140580 -0.001467635 72 1 0.001343491 -0.000960814 0.001066942 73 1 -0.000375708 -0.000212467 0.001689296 74 1 0.001967962 0.001733079 -0.000440695 75 8 -0.000180610 0.002611431 -0.001873829 76 8 0.001933801 -0.001737328 -0.002047110 77 1 -0.003833259 -0.000151525 0.001541549 78 8 -0.000225994 0.000359402 0.003448263 79 1 -0.001236290 -0.002153363 -0.004449528 80 8 -0.000899111 -0.001347671 -0.003712772 81 1 0.001683521 0.000126979 0.002969577 82 6 0.006433957 0.005320730 -0.000477985 83 8 -0.011004025 -0.004143477 -0.000456856 84 8 0.021874848 -0.011885821 0.003376391 85 6 -0.002629693 0.001843294 0.000050485 86 1 -0.001420476 -0.000957343 0.000103637 87 1 -0.001056537 0.000110361 -0.000322126 88 1 -0.001260263 -0.000057081 -0.000209231 89 6 0.000001540 -0.000193542 -0.000134219 90 1 -0.000043603 -0.000154684 -0.000255775 91 1 0.000262362 -0.000284625 0.000023229 92 1 0.000302713 0.000035609 -0.000218472 93 19 0.039184827 -0.007131945 -0.023859430 ------------------------------------------------------------------- Cartesian Forces: Max 0.039184827 RMS 0.005264335 Leave Link 716 at Thu Oct 23 02:52:50 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.034226456 RMS 0.005506542 Search for a local minimum. Step number 10 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .55065D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 DE= -1.11D-02 DEPred=-3.21D-02 R= 3.45D-01 Trust test= 3.45D-01 RLast= 5.57D-01 DXMaxT set to 1.03D+00 ITU= 0 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00300 0.00317 0.00336 0.00361 Eigenvalues --- 0.00410 0.00472 0.00481 0.00572 0.00749 Eigenvalues --- 0.00757 0.00820 0.00846 0.01081 0.01108 Eigenvalues --- 0.01283 0.01312 0.01364 0.01391 0.01452 Eigenvalues --- 0.01493 0.01526 0.01552 0.01565 0.01568 Eigenvalues --- 0.01571 0.01580 0.01583 0.01585 0.01649 Eigenvalues --- 0.01656 0.01695 0.01701 0.01724 0.01728 Eigenvalues --- 0.01824 0.02007 0.02039 0.02132 0.02244 Eigenvalues --- 0.02280 0.02309 0.02493 0.02515 0.02751 Eigenvalues --- 0.02865 0.03004 0.03088 0.03198 0.03371 Eigenvalues --- 0.03670 0.03928 0.04280 0.04391 0.04469 Eigenvalues --- 0.04487 0.04510 0.04610 0.04724 0.04736 Eigenvalues --- 0.04760 0.04786 0.04809 0.04834 0.04907 Eigenvalues --- 0.04933 0.04967 0.05249 0.05275 0.05313 Eigenvalues --- 0.05368 0.05400 0.05473 0.05626 0.05744 Eigenvalues --- 0.05832 0.06028 0.06367 0.06468 0.06545 Eigenvalues --- 0.06559 0.06606 0.06651 0.06761 0.06817 Eigenvalues --- 0.06892 0.06948 0.07041 0.07099 0.07139 Eigenvalues --- 0.07185 0.07226 0.07331 0.07572 0.07958 Eigenvalues --- 0.08404 0.08736 0.09194 0.09220 0.09416 Eigenvalues --- 0.09648 0.10020 0.10137 0.10182 0.10203 Eigenvalues --- 0.10327 0.10664 0.10675 0.10794 0.10796 Eigenvalues --- 0.10822 0.10844 0.11069 0.11467 0.12377 Eigenvalues --- 0.12826 0.13383 0.14712 0.14901 0.15526 Eigenvalues --- 0.15694 0.15755 0.15945 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16028 0.16114 0.16533 0.16676 Eigenvalues --- 0.16913 0.17324 0.17588 0.18079 0.18175 Eigenvalues --- 0.18856 0.19198 0.19301 0.19419 0.19754 Eigenvalues --- 0.20140 0.20340 0.20508 0.20850 0.20979 Eigenvalues --- 0.21161 0.21679 0.22220 0.23933 0.24398 Eigenvalues --- 0.24659 0.24871 0.24985 0.24993 0.24997 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25014 Eigenvalues --- 0.25220 0.25398 0.25457 0.25493 0.25717 Eigenvalues --- 0.26061 0.26283 0.26389 0.26556 0.26752 Eigenvalues --- 0.26830 0.26900 0.28036 0.28410 0.29176 Eigenvalues --- 0.29673 0.29895 0.30339 0.30939 0.31330 Eigenvalues --- 0.31369 0.31452 0.31535 0.31680 0.31749 Eigenvalues --- 0.31758 0.31777 0.31803 0.31846 0.31884 Eigenvalues --- 0.31925 0.31944 0.31975 0.32066 0.32153 Eigenvalues --- 0.32172 0.33988 0.34025 0.34055 0.34112 Eigenvalues --- 0.34130 0.34208 0.34217 0.34225 0.34229 Eigenvalues --- 0.34259 0.34312 0.34383 0.34393 0.38208 Eigenvalues --- 0.38896 0.39226 0.39402 0.39775 0.39958 Eigenvalues --- 0.40800 0.41405 0.41591 0.41864 0.42013 Eigenvalues --- 0.42161 0.42782 0.43337 0.43443 0.43943 Eigenvalues --- 0.44055 0.44085 0.44155 0.44279 0.44299 Eigenvalues --- 0.45010 0.45284 0.45610 0.45732 0.45889 Eigenvalues --- 0.46057 0.46291 0.49034 0.51908 0.52570 Eigenvalues --- 0.53712 0.54285 0.55039 0.56501 0.56715 Eigenvalues --- 0.57484 0.57608 0.57644 0.57908 0.58106 Eigenvalues --- 0.58231 0.58291 0.74388 0.94066 0.96345 Eigenvalues --- 0.97185 1.31897 8.90273 RFO step: Lambda=-2.93312484D-02 EMin= 2.32308668D-03 Quartic linear search produced a step of -0.35034. Iteration 1 RMS(Cart)= 0.27562077 RMS(Int)= 0.00938308 Iteration 2 RMS(Cart)= 0.04381497 RMS(Int)= 0.00030871 Iteration 3 RMS(Cart)= 0.00077065 RMS(Int)= 0.00025460 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00025460 ITry= 1 IFail=0 DXMaxC= 1.38D+00 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53547 -0.00087 0.00571 -0.01235 -0.00667 2.52879 R2 2.57152 -0.00058 -0.00665 0.01274 0.00612 2.57764 R3 2.82695 -0.00135 0.00735 0.00555 0.01317 2.84012 R4 6.32998 0.00734 0.01691 -0.03238 -0.01513 6.31485 R5 2.94507 0.01482 0.00957 0.01820 0.02777 2.97284 R6 2.04382 0.00311 0.00420 -0.00099 0.00321 2.04703 R7 2.74771 -0.01033 -0.00973 -0.00494 -0.01476 2.73295 R8 2.71930 -0.00486 -0.00795 0.00300 -0.00496 2.71435 R9 2.91977 -0.00175 -0.00537 0.00448 -0.00074 2.91903 R10 2.05922 0.00212 0.00410 -0.00166 0.00243 2.06165 R11 2.68127 -0.00480 -0.00660 0.00184 -0.00476 2.67651 R12 2.86508 -0.00037 -0.00254 -0.00382 -0.00641 2.85866 R13 2.06703 0.00131 0.00251 0.00023 0.00274 2.06977 R14 2.70382 -0.00406 -0.00728 -0.00026 -0.00754 2.69628 R15 2.03994 0.00220 0.00204 0.00067 0.00271 2.04265 R16 2.73781 -0.00220 -0.00675 0.01650 0.00975 2.74757 R17 1.84616 0.00048 -0.00380 0.00212 -0.00167 1.84449 R18 1.84095 -0.00425 -0.00804 0.00221 -0.00582 1.83513 R19 2.54208 -0.01024 0.01238 -0.06753 -0.05515 2.48693 R20 2.31202 -0.00024 0.01638 -0.01790 -0.00160 2.31041 R21 5.76449 0.01678 0.01175 0.07138 0.08283 5.84732 R22 2.72834 -0.00097 -0.00753 0.02313 0.01560 2.74394 R23 4.25349 0.02095 -0.00295 0.08614 0.08296 4.33645 R24 2.05836 -0.00016 0.00107 -0.00251 -0.00145 2.05692 R25 2.06908 -0.00196 -0.00347 0.00010 -0.00338 2.06570 R26 2.07320 -0.00266 -0.00528 0.00078 -0.00450 2.06870 R27 2.86990 0.00152 0.01310 -0.01214 0.00105 2.87095 R28 2.07409 0.00140 0.00266 -0.00010 0.00256 2.07665 R29 2.72655 -0.00633 0.00160 -0.00499 -0.00340 2.72315 R30 2.89270 0.00576 0.00942 -0.00631 0.00311 2.89582 R31 2.89239 0.00287 0.00029 0.01154 0.01185 2.90424 R32 2.07066 0.00125 0.00097 0.00350 0.00448 2.07514 R33 2.71457 -0.00170 -0.00659 0.00609 -0.00056 2.71400 R34 2.64034 -0.00482 -0.00248 -0.00529 -0.00777 2.63257 R35 2.94688 -0.00048 -0.00681 0.01005 0.00320 2.95008 R36 2.07153 0.00140 0.00291 -0.00012 0.00279 2.07432 R37 2.68682 -0.00341 -0.00431 -0.00029 -0.00460 2.68222 R38 2.93760 -0.00556 -0.00355 -0.00379 -0.00734 2.93026 R39 2.06963 0.00208 0.00395 -0.00103 0.00292 2.07255 R40 2.68900 -0.00197 0.00008 -0.00513 -0.00505 2.68395 R41 2.05632 -0.00240 0.00311 -0.00815 -0.00504 2.05128 R42 2.70459 0.00112 0.00414 0.00460 0.00875 2.71334 R43 1.83756 -0.00534 -0.00859 0.00436 -0.00423 1.83333 R44 1.84275 -0.00489 -0.00861 0.00309 -0.00552 1.83723 R45 2.50672 -0.00008 0.00150 -0.00331 -0.00181 2.50491 R46 2.30542 0.00384 0.00267 0.00045 0.00311 2.30854 R47 2.73920 -0.00080 -0.00153 -0.00026 -0.00179 2.73741 R48 2.92611 0.00065 0.00756 0.00296 0.01054 2.93664 R49 2.05937 0.00236 0.00436 -0.00173 0.00264 2.06201 R50 2.68943 0.00065 0.00208 -0.00087 0.00120 2.69062 R51 2.89386 0.00618 0.00446 -0.00106 0.00340 2.89726 R52 2.92579 0.00073 -0.00179 0.00121 -0.00057 2.92522 R53 2.05125 -0.00463 0.00150 -0.00501 -0.00351 2.04774 R54 2.71364 -0.00043 -0.00266 -0.00491 -0.00753 2.70611 R55 2.65338 0.00395 -0.00135 0.00324 0.00189 2.65527 R56 2.90110 0.00061 -0.00343 0.00785 0.00437 2.90547 R57 2.07043 0.00167 0.00374 -0.00130 0.00244 2.07287 R58 2.68255 -0.00072 -0.00045 -0.00187 -0.00232 2.68023 R59 2.94714 0.00158 0.00321 0.00063 0.00384 2.95098 R60 2.06414 0.00107 0.00297 -0.00042 0.00255 2.06670 R61 2.67821 -0.00296 -0.00134 -0.00534 -0.00668 2.67153 R62 2.05594 0.00238 0.00549 -0.00349 0.00200 2.05794 R63 2.70908 0.00923 0.00475 0.00259 0.00734 2.71642 R64 1.84296 -0.00472 -0.00902 0.00415 -0.00487 1.83809 R65 1.84455 -0.00469 -0.00841 0.00329 -0.00512 1.83943 R66 2.56435 -0.00899 -0.01380 0.00375 -0.01004 2.55431 R67 2.30046 -0.01105 -0.00928 0.00647 -0.00281 2.29765 R68 2.74327 -0.00654 -0.00903 -0.00133 -0.01037 2.73290 R69 2.05846 -0.00037 0.00064 -0.00130 -0.00066 2.05780 R70 2.05973 -0.00016 0.00003 0.00047 0.00051 2.06024 R71 2.06459 -0.00020 -0.00109 0.00107 -0.00002 2.06457 R72 2.88454 0.02115 0.01830 0.00280 0.02124 2.90577 R73 2.07889 0.00161 0.00319 -0.00072 0.00247 2.08136 R74 2.70052 0.00185 0.00174 0.00005 0.00175 2.70227 R75 2.89071 0.00898 0.01096 -0.00359 0.00737 2.89808 R76 2.91345 -0.00177 -0.00102 0.00038 -0.00076 2.91269 R77 2.06338 0.00114 0.00212 0.00052 0.00264 2.06602 R78 2.70784 -0.00380 -0.00325 -0.00823 -0.01153 2.69631 R79 2.66901 -0.00220 -0.00413 0.00092 -0.00321 2.66581 R80 2.91004 -0.00098 -0.00124 0.00418 0.00299 2.91302 R81 2.06354 0.00230 0.00412 -0.00120 0.00292 2.06646 R82 2.66851 -0.00209 -0.00089 -0.00326 -0.00415 2.66436 R83 2.92306 -0.00258 -0.00262 0.00543 0.00286 2.92591 R84 2.06830 0.00145 0.00325 -0.00121 0.00204 2.07034 R85 2.67104 -0.00144 -0.00092 -0.00317 -0.00409 2.66695 R86 2.06434 0.00168 0.00389 -0.00202 0.00187 2.06621 R87 1.83919 -0.00400 -0.00797 0.00287 -0.00511 1.83408 R88 1.84472 -0.00458 -0.00864 0.00342 -0.00522 1.83950 R89 1.84142 -0.00340 -0.00764 0.00303 -0.00460 1.83682 R90 2.55183 -0.01307 -0.01192 0.00352 -0.00839 2.54344 R91 2.29875 -0.01404 -0.00769 0.00370 -0.00399 2.29476 R92 2.72856 -0.00549 -0.00744 -0.00065 -0.00809 2.72047 R93 2.06021 -0.00012 -0.00030 0.00041 0.00011 2.06032 R94 2.05964 0.00015 -0.00022 0.00105 0.00083 2.06046 R95 2.06967 -0.00038 -0.00102 0.00129 0.00027 2.06994 R96 2.06329 0.00016 0.00007 0.00028 0.00035 2.06364 R97 2.06542 -0.00011 -0.00070 0.00024 -0.00045 2.06497 R98 2.05549 0.00030 0.00046 -0.00029 0.00017 2.05566 A1 2.14836 -0.00084 0.00458 -0.01994 -0.01496 2.13340 A2 2.09573 0.00125 -0.01294 0.05654 0.04249 2.13822 A3 2.45724 0.00299 -0.00012 0.01505 0.01148 2.46872 A4 2.03652 -0.00056 0.00777 -0.03445 -0.02619 2.01033 A5 1.20694 -0.00448 0.01052 -0.08567 -0.07487 1.13207 A6 1.96084 -0.00128 -0.01137 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-0.58672 D159 1.40632 0.00246 -0.00175 0.04338 0.04170 1.44801 D160 1.05465 0.00097 -0.00264 0.02561 0.02295 1.07760 D161 3.12245 0.00112 -0.00046 0.01979 0.01936 -3.14137 D162 -1.16908 0.00116 -0.00479 0.03490 0.03011 -1.13896 D163 3.10130 0.00078 -0.00437 0.03276 0.02834 3.12964 D164 -1.11409 0.00092 -0.00219 0.02694 0.02476 -1.08933 D165 0.87756 0.00096 -0.00653 0.04205 0.03551 0.91308 D166 -1.08556 0.00052 -0.00567 0.03701 0.03131 -1.05425 D167 0.98224 0.00066 -0.00349 0.03119 0.02773 1.00996 D168 2.97389 0.00070 -0.00783 0.04631 0.03848 3.01237 D169 1.07672 -0.00142 0.00555 -0.04763 -0.04203 1.03469 D170 -3.09151 -0.00200 0.00760 -0.05969 -0.05215 3.13952 D171 -1.03651 -0.00158 0.00602 -0.05222 -0.04619 -1.08270 D172 -2.64006 0.00343 -0.00019 -0.01315 -0.01333 -2.65339 D173 -0.58627 -0.00105 0.00159 -0.00088 0.00079 -0.58548 D174 1.49528 -0.00070 -0.00190 0.00009 -0.00177 1.49351 D175 1.61148 0.00393 -0.00026 -0.00243 -0.00270 1.60878 D176 -2.61792 -0.00055 0.00151 0.00984 0.01142 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-0.00985 -0.00224 -1.10088 D195 0.96621 -0.00853 -0.01914 0.00897 -0.01004 0.95617 D196 -1.08627 0.00243 0.00295 -0.00091 0.00185 -1.08442 D197 3.11635 0.00311 0.01211 -0.00548 0.00626 3.12261 D198 -1.18073 -0.00914 -0.02771 0.01342 -0.01384 -1.19456 D199 3.04997 0.00182 -0.00561 0.00355 -0.00194 3.04803 D200 0.96940 0.00250 0.00354 -0.00103 0.00247 0.97187 D201 1.07572 -0.00493 -0.00932 0.02869 0.01942 1.09514 D202 -0.95749 0.00092 -0.00383 0.03261 0.02892 -0.92857 D203 -2.99632 0.01751 0.02605 0.02322 0.04958 -2.94674 D204 -2.99326 -0.00178 0.00477 -0.03137 -0.02666 -3.01991 D205 0.10821 -0.00284 0.00154 -0.02761 -0.02607 0.08214 D206 -0.94039 0.00302 0.00889 -0.02513 -0.01585 -0.95624 D207 2.16107 0.00196 0.00565 -0.02137 -0.01526 2.14581 D208 1.11801 -0.00456 -0.00882 -0.01985 -0.02910 1.08892 D209 -2.06371 -0.00561 -0.01206 -0.01609 -0.02851 -2.09222 D210 2.86580 0.00108 -0.00255 0.03167 0.02911 2.89491 D211 0.79141 0.00142 -0.00556 0.04494 0.03938 0.83079 D212 -1.20044 0.00113 -0.00436 0.03295 0.02859 -1.17185 D213 0.85624 -0.00131 -0.00535 0.02584 0.02045 0.87669 D214 -1.21815 -0.00097 -0.00835 0.03911 0.03073 -1.18743 D215 3.07319 -0.00125 -0.00715 0.02712 0.01993 3.09312 D216 -1.28857 0.00057 -0.00100 0.02269 0.02168 -1.26689 D217 2.92023 0.00091 -0.00400 0.03596 0.03195 2.95218 D218 0.92838 0.00063 -0.00281 0.02396 0.02116 0.94954 D219 -0.94226 0.00005 0.00947 -0.04442 -0.03489 -0.97715 D220 -3.02347 -0.00147 0.00536 -0.03980 -0.03442 -3.05789 D221 1.14941 0.00004 0.00967 -0.04431 -0.03460 1.11481 D222 -2.65327 0.00065 0.00132 -0.01442 -0.01313 -2.66640 D223 -0.54292 -0.00026 0.00476 -0.02520 -0.02043 -0.56335 D224 1.47830 -0.00204 -0.00039 -0.01034 -0.01072 1.46758 D225 -0.90596 -0.00292 -0.00774 0.00403 -0.00372 -0.90967 D226 1.16193 -0.00155 -0.00233 -0.00882 -0.01112 1.15081 D227 -3.09650 -0.00099 -0.00353 -0.00144 -0.00495 -3.10145 D228 1.16446 -0.00224 -0.00323 -0.01021 -0.01345 1.15102 D229 -3.05083 -0.00087 0.00217 -0.02305 -0.02085 -3.07168 D230 -1.02608 -0.00031 0.00097 -0.01568 -0.01468 -1.04077 D231 -3.09078 -0.00173 -0.00449 0.00110 -0.00341 -3.09420 D232 -1.02289 -0.00036 0.00092 -0.01175 -0.01082 -1.03371 D233 1.00186 0.00020 -0.00028 -0.00437 -0.00465 0.99721 D234 -1.16681 0.00209 -0.00343 0.04275 0.03930 -1.12751 D235 1.02831 0.00064 -0.00666 0.03984 0.03320 1.06152 D236 3.09103 0.00090 -0.00599 0.04186 0.03587 3.12690 D237 -1.09555 -0.00497 -0.00945 -0.00020 -0.00955 -1.10510 D238 1.00450 0.00379 0.00765 -0.01153 -0.00384 1.00066 D239 3.10576 0.00282 0.00564 -0.00332 0.00256 3.10832 D240 3.11079 -0.00581 -0.01392 0.01162 -0.00228 3.10851 D241 -1.07234 0.00294 0.00318 0.00029 0.00343 -1.06891 D242 1.02892 0.00198 0.00117 0.00850 0.00983 1.03875 D243 1.10111 -0.00580 -0.01270 0.00527 -0.00741 1.09370 D244 -3.08202 0.00296 0.00440 -0.00606 -0.00171 -3.08373 D245 -0.98076 0.00199 0.00239 0.00215 0.00470 -0.97606 D246 0.93245 0.00021 0.00109 -0.00097 0.00007 0.93252 D247 -1.23500 0.00009 0.00134 -0.00482 -0.00347 -1.23847 D248 3.00176 0.00015 0.00075 -0.00186 -0.00108 3.00068 D249 0.01606 -0.00031 -0.00157 -0.00100 -0.00267 0.01339 D250 -3.08527 -0.00040 -0.00005 -0.00445 -0.00439 -3.08966 D251 3.08520 -0.00012 0.00154 -0.00901 -0.00747 3.07774 D252 -1.11885 0.00006 0.00200 -0.00803 -0.00603 -1.12487 D253 1.02688 -0.00029 0.00108 -0.00855 -0.00746 1.01942 Item Value Threshold Converged? Maximum Force 0.034226 0.000450 NO RMS Force 0.005507 0.000300 NO Maximum Displacement 1.379105 0.001800 NO RMS Displacement 0.307724 0.001200 NO Predicted change in Energy=-2.787046D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:52:51 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.468363 0.158236 1.155839 2 6 0 -5.648878 -1.324214 -0.571413 3 6 0 -6.910177 -0.879176 -1.399598 4 6 0 -8.106197 -0.517165 -0.491560 5 6 0 -7.644863 0.440974 0.584323 6 1 0 -7.212828 -1.738085 -2.000360 7 1 0 -8.843550 -0.038472 -1.144855 8 1 0 -8.191860 1.336586 0.843305 9 1 0 -5.538738 -2.401149 -0.532840 10 8 0 -5.744615 -0.948679 0.821911 11 8 0 -4.409551 -0.735995 -0.997125 12 8 0 -6.681173 0.201806 -2.285641 13 1 0 -6.231080 0.922915 -1.805938 14 8 0 -8.597002 -1.735201 0.066372 15 1 0 -9.479018 -1.579900 0.441849 16 6 0 -5.883681 0.996082 2.258090 17 8 0 -6.804469 1.485078 3.061180 18 8 0 -4.696075 1.246802 2.404804 19 6 0 -6.352245 2.421338 4.074738 20 1 0 -7.241123 2.706869 4.634330 21 1 0 -5.623021 1.939285 4.731073 22 1 0 -5.899815 3.296312 3.597128 23 6 0 -2.806313 0.153156 -2.516588 24 6 0 -1.497205 -1.151986 -0.901750 25 6 0 -1.620074 -2.298620 -1.917656 26 6 0 -3.074222 -2.302008 -2.485567 27 6 0 -3.823667 -0.955986 -2.309496 28 1 0 -2.395711 0.050565 -3.530736 29 1 0 -1.447116 -3.241222 -1.382407 30 1 0 -2.954022 -2.430668 -3.568085 31 1 0 -4.589886 -0.885306 -3.075132 32 1 0 -2.261531 -1.359411 -0.141068 33 8 0 -1.741132 0.107633 -1.547113 34 8 0 -0.323773 -1.024182 -0.161854 35 8 0 -0.767928 -2.156710 -3.043855 36 1 0 0.136227 -2.416477 -2.806734 37 8 0 -3.888351 -3.333555 -1.946755 38 1 0 -3.580822 -4.188315 -2.293205 39 6 0 -3.412412 1.558731 -2.444103 40 8 0 -2.482887 2.468084 -2.701231 41 8 0 -4.579083 1.803933 -2.177415 42 6 0 1.741180 0.167372 0.220277 43 6 0 3.681739 -1.194492 0.375138 44 6 0 3.267282 -1.709485 -1.024572 45 6 0 1.762040 -2.021597 -1.052132 46 6 0 0.941306 -0.723239 -0.770655 47 1 0 2.363170 0.839256 -0.373312 48 1 0 3.819344 -2.638541 -1.212473 49 1 0 1.552544 -2.376338 -2.065217 50 1 0 0.789561 -0.171172 -1.697021 51 1 0 4.012899 -2.011215 1.005636 52 8 0 2.568784 -0.620477 1.069759 53 8 0 4.717523 -0.264037 0.186103 54 8 0 3.485288 -0.749861 -2.045954 55 1 0 4.434264 -0.536466 -2.044294 56 8 0 1.420060 -3.092020 -0.194328 57 1 0 1.573349 -2.805002 0.723061 58 6 0 0.818573 1.108750 1.003345 59 8 0 0.353822 0.803504 2.235367 60 8 0 0.528870 2.168870 0.483205 61 6 0 0.470063 -0.482184 2.887253 62 1 0 0.301158 -1.299114 2.187336 63 1 0 1.443876 -0.583132 3.366945 64 1 0 -0.313152 -0.488983 3.648917 65 6 0 7.032571 -0.641478 0.973127 66 6 0 7.739876 1.273016 -0.266271 67 6 0 6.458084 2.046827 0.099683 68 6 0 5.826750 1.486897 1.389695 69 6 0 5.644950 -0.045441 1.262393 70 1 0 7.683524 -0.302145 1.794231 71 1 0 5.741970 1.913652 -0.715941 72 1 0 6.505081 1.679136 2.228264 73 1 0 5.228406 -0.429793 2.197418 74 1 0 8.037693 1.500967 -1.293222 75 8 0 7.538758 -0.139567 -0.266509 76 8 0 8.726243 1.661791 0.664300 77 1 0 9.604794 1.569843 0.262214 78 8 0 6.716850 3.431883 0.149975 79 1 0 7.343851 3.586897 0.878253 80 8 0 4.620826 2.135435 1.731569 81 1 0 4.036471 2.097130 0.955780 82 6 0 7.132368 -2.171220 0.930079 83 8 0 8.362907 -2.705586 0.821665 84 8 0 6.160740 -2.892729 1.029918 85 6 0 9.579371 -1.938163 0.760322 86 1 0 10.381749 -2.676130 0.743221 87 1 0 9.609864 -1.326559 -0.141828 88 1 0 9.698088 -1.303676 1.645284 89 6 0 -2.891682 3.857754 -2.692563 90 1 0 -3.619536 4.037177 -3.486643 91 1 0 -3.331897 4.121729 -1.727888 92 1 0 -1.977063 4.421336 -2.863377 93 19 0 -3.188012 0.668866 0.774586 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1111711 0.0220120 0.0211225 Leave Link 202 at Thu Oct 23 02:52:51 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8774.7810236106 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 02:52:51 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 753 759 771 782 792 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 02:52:54 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:52:54 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.012576 -0.047806 -0.027958 Rot= 0.999992 -0.003273 0.002131 -0.000379 Ang= -0.45 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.79550483910 Leave Link 401 at Thu Oct 23 02:53:12 2014, MaxMem= 1048576000 cpu: 141.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.74351053231 DIIS: error= 7.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.74351053231 IErMin= 1 ErrMin= 7.83D-03 ErrMax= 7.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-01 BMatP= 1.56D-01 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.83D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.856 Goal= None Shift= 0.000 GapD= 0.856 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.54D-04 MaxDP=4.20D-02 OVMax= 5.31D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.53D-04 CP: 9.97D-01 E= -3496.00898566094 Delta-E= -0.265475128630 Rises=F Damp=F DIIS: error= 2.63D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.00898566094 IErMin= 2 ErrMin= 2.63D-03 ErrMax= 2.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-03 BMatP= 1.56D-01 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.63D-02 Coeff-Com: -0.744D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.725D-02 0.101D+01 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=2.22D-04 MaxDP=3.44D-02 DE=-2.65D-01 OVMax= 3.58D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.20D-04 CP: 9.96D-01 1.02D+00 E= -3496.00046481616 Delta-E= 0.008520844780 Rises=F Damp=F DIIS: error= 5.29D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.00898566094 IErMin= 2 ErrMin= 2.63D-03 ErrMax= 5.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-02 BMatP= 6.63D-03 IDIUse=3 WtCom= 1.21D-01 WtEn= 8.79D-01 Coeff-Com: -0.458D-01 0.674D+00 0.372D+00 Coeff-En: 0.000D+00 0.690D+00 0.310D+00 Coeff: -0.554D-02 0.688D+00 0.317D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=2.39D-02 DE= 8.52D-03 OVMax= 2.59D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.27D-05 CP: 9.96D-01 1.06D+00 4.75D-01 E= -3496.01531999630 Delta-E= -0.014855180143 Rises=F Damp=F DIIS: error= 3.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.01531999630 IErMin= 4 ErrMin= 3.19D-04 ErrMax= 3.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-04 BMatP= 6.63D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03 Coeff-Com: -0.229D-01 0.278D+00 0.127D+00 0.618D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.228D-01 0.277D+00 0.127D+00 0.619D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.56D-05 MaxDP=2.52D-03 DE=-1.49D-02 OVMax= 2.52D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.97D-05 CP: 9.96D-01 1.07D+00 4.38D-01 7.18D-01 E= -3496.01546943943 Delta-E= -0.000149443127 Rises=F Damp=F DIIS: error= 2.68D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.01546943943 IErMin= 5 ErrMin= 2.68D-04 ErrMax= 2.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-05 BMatP= 2.52D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03 Coeff-Com: -0.645D-02 0.621D-01 0.170D-01 0.391D+00 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.229D+00 0.771D+00 Coeff: -0.643D-02 0.620D-01 0.170D-01 0.391D+00 0.537D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=9.46D-06 MaxDP=1.23D-03 DE=-1.49D-04 OVMax= 1.58D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.75D-06 CP: 9.96D-01 1.07D+00 4.40D-01 8.29D-01 7.08D-01 E= -3496.01553403810 Delta-E= -0.000064598667 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.01553403810 IErMin= 6 ErrMin= 3.21D-05 ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 8.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02 0.595D-02-0.232D-02 0.132D+00 0.250D+00 0.615D+00 Coeff: -0.116D-02 0.595D-02-0.232D-02 0.132D+00 0.250D+00 0.615D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=2.29D-04 DE=-6.46D-05 OVMax= 2.95D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 9.96D-01 1.07D+00 4.43D-01 8.47D-01 7.29D-01 CP: 7.11D-01 E= -3496.01553670812 Delta-E= -0.000002670018 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.01553670812 IErMin= 7 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-07 BMatP= 3.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.539D-02-0.359D-02 0.201D-01 0.647D-01 0.325D+00 Coeff-Com: 0.599D+00 Coeff: 0.230D-03-0.539D-02-0.359D-02 0.201D-01 0.647D-01 0.325D+00 Coeff: 0.599D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=9.97D-07 MaxDP=1.16D-04 DE=-2.67D-06 OVMax= 1.60D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.82D-07 CP: 9.96D-01 1.07D+00 4.43D-01 8.47D-01 7.44D-01 CP: 7.77D-01 7.15D-01 E= -3496.01553712688 Delta-E= -0.000000418762 Rises=F Damp=F DIIS: error= 6.81D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.01553712688 IErMin= 8 ErrMin= 6.81D-06 ErrMax= 6.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-08 BMatP= 5.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-03-0.375D-02-0.197D-02 0.161D-02 0.190D-01 0.149D+00 Coeff-Com: 0.367D+00 0.469D+00 Coeff: 0.228D-03-0.375D-02-0.197D-02 0.161D-02 0.190D-01 0.149D+00 Coeff: 0.367D+00 0.469D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=3.73D-07 MaxDP=5.73D-05 DE=-4.19D-07 OVMax= 6.74D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.81D-07 CP: 9.96D-01 1.07D+00 4.43D-01 8.48D-01 7.46D-01 CP: 7.85D-01 7.60D-01 6.80D-01 E= -3496.01553719202 Delta-E= -0.000000065142 Rises=F Damp=F DIIS: error= 2.58D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.01553719202 IErMin= 9 ErrMin= 2.58D-06 ErrMax= 2.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 9.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D-04-0.134D-02-0.555D-03-0.282D-02-0.660D-03 0.310D-01 Coeff-Com: 0.115D+00 0.299D+00 0.561D+00 Coeff: 0.996D-04-0.134D-02-0.555D-03-0.282D-02-0.660D-03 0.310D-01 Coeff: 0.115D+00 0.299D+00 0.561D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=1.87D-05 DE=-6.51D-08 OVMax= 2.52D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 9.96D-01 1.07D+00 4.43D-01 8.49D-01 7.46D-01 CP: 7.90D-01 7.79D-01 7.53D-01 7.39D-01 E= -3496.01553720353 Delta-E= -0.000000011509 Rises=F Damp=F DIIS: error= 5.41D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.01553720353 IErMin=10 ErrMin= 5.41D-07 ErrMax= 5.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 1.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-04-0.116D-03 0.110D-04-0.167D-02-0.326D-02-0.645D-02 Coeff-Com: 0.401D-02 0.837D-01 0.288D+00 0.636D+00 Coeff: 0.169D-04-0.116D-03 0.110D-04-0.167D-02-0.326D-02-0.645D-02 Coeff: 0.401D-02 0.837D-01 0.288D+00 0.636D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=5.01D-08 MaxDP=4.19D-06 DE=-1.15D-08 OVMax= 6.38D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.55D-08 CP: 9.96D-01 1.07D+00 4.43D-01 8.49D-01 7.47D-01 CP: 7.91D-01 7.84D-01 7.79D-01 8.07D-01 8.14D-01 E= -3496.01553720456 Delta-E= -0.000000001033 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.01553720456 IErMin=11 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-05 0.104D-03 0.744D-04-0.583D-03-0.175D-02-0.759D-02 Coeff-Com: -0.125D-01 0.898D-02 0.936D-01 0.364D+00 0.555D+00 Coeff: -0.263D-05 0.104D-03 0.744D-04-0.583D-03-0.175D-02-0.759D-02 Coeff: -0.125D-01 0.898D-02 0.936D-01 0.364D+00 0.555D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=1.11D-06 DE=-1.03D-09 OVMax= 2.72D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 9.96D-01 1.07D+00 4.43D-01 8.49D-01 7.47D-01 CP: 7.91D-01 7.85D-01 7.87D-01 8.25D-01 8.53D-01 CP: 6.49D-01 E= -3496.01553720485 Delta-E= -0.000000000291 Rises=F Damp=F DIIS: error= 6.15D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.01553720485 IErMin=12 ErrMin= 6.15D-08 ErrMax= 6.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-05 0.645D-04 0.368D-04-0.145D-03-0.595D-03-0.334D-02 Coeff-Com: -0.683D-02-0.332D-02 0.215D-01 0.128D+00 0.294D+00 0.571D+00 Coeff: -0.292D-05 0.645D-04 0.368D-04-0.145D-03-0.595D-03-0.334D-02 Coeff: -0.683D-02-0.332D-02 0.215D-01 0.128D+00 0.294D+00 0.571D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=6.53D-09 MaxDP=4.89D-07 DE=-2.91D-10 OVMax= 1.43D-06 SCF Done: E(RB3LYP) = -3496.01553720 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0074 KE= 3.470212786305D+03 PE=-2.572178012867D+04 EE= 9.980770781549D+03 Leave Link 502 at Thu Oct 23 02:58:15 2014, MaxMem= 1048576000 cpu: 2418.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:58:16 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:58:16 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:59:27 2014, MaxMem= 1048576000 cpu: 570.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.64078863D+00 3.20981778D-01 4.00889765D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007928528 0.006111924 0.009959390 2 6 -0.004977443 0.002222715 0.001681481 3 6 0.000925218 0.004375450 -0.000460384 4 6 -0.000220577 -0.002430997 0.000387342 5 6 0.002326519 -0.003341834 -0.006160682 6 1 -0.000161253 0.000575402 -0.003258371 7 1 -0.001017926 -0.001262463 -0.000066041 8 1 -0.002445103 -0.000184030 0.002457731 9 1 -0.001574806 -0.002884192 -0.002573064 10 8 0.015612224 0.002150879 -0.004629712 11 8 0.000091756 -0.004924462 -0.003623724 12 8 0.001039817 -0.007353565 0.004536960 13 1 0.001750258 -0.003734524 -0.006361221 14 8 -0.000772381 0.000107786 -0.000339672 15 1 0.001632932 0.000620821 0.000331232 16 6 -0.005368113 -0.000412788 0.000502675 17 8 -0.011587269 0.004955991 0.004654164 18 8 -0.006555754 0.001320468 0.013438878 19 6 0.001830775 0.000327373 -0.000008540 20 1 -0.001152017 -0.001207993 -0.001268704 21 1 -0.000612548 0.000242408 -0.001143621 22 1 -0.000383254 -0.001448862 0.000620232 23 6 0.000865726 0.001456626 -0.003655833 24 6 0.004956948 -0.004994511 -0.010335737 25 6 -0.001180396 -0.000540079 -0.000395143 26 6 -0.003289800 -0.003410421 0.001479079 27 6 -0.004872692 -0.006136152 0.004892849 28 1 0.003643128 -0.002624157 0.001612318 29 1 0.000887770 -0.000336954 -0.000316896 30 1 0.000516026 -0.000043681 -0.001260022 31 1 -0.006199615 0.001893035 -0.000674807 32 1 0.001902174 -0.001770197 -0.000822881 33 8 -0.003665826 0.002739281 0.006404028 34 8 -0.003662000 -0.001646217 0.003644283 35 8 -0.001637095 0.002108404 0.000500840 36 1 -0.004351820 -0.000697334 -0.000872705 37 8 0.000343144 0.002307976 0.001741758 38 1 -0.000311583 0.002026652 0.000572362 39 6 -0.005728271 0.000989272 0.002795720 40 8 -0.000232442 0.002280410 -0.001930219 41 8 0.011879484 0.008584490 0.000469684 42 6 -0.002507896 0.000985916 -0.000704543 43 6 0.000633069 0.003592189 -0.000059486 44 6 0.000859802 0.000041964 0.000899155 45 6 0.002212746 0.001080290 0.003071314 46 6 0.003097840 0.000426730 -0.002531869 47 1 0.000959563 -0.000553782 -0.001441409 48 1 0.000655348 -0.000110740 -0.001386378 49 1 0.002616928 -0.001148673 0.000877538 50 1 -0.001116408 0.001649250 -0.000375044 51 1 0.001881609 -0.002917314 0.002710710 52 8 -0.000452119 -0.002734543 0.000983674 53 8 0.001397183 -0.002898442 -0.002173156 54 8 0.000566717 -0.001731711 -0.002021446 55 1 -0.001689046 0.000840024 0.002248312 56 8 0.000311917 0.000595040 0.000572157 57 1 -0.000299287 0.000392860 -0.002217164 58 6 0.004903584 0.002592323 -0.000155285 59 8 -0.005204961 0.002367901 -0.004576747 60 8 -0.005282274 -0.007513407 0.007776889 61 6 0.001626832 0.001191832 -0.000197887 62 1 0.000072580 -0.000234299 -0.001077514 63 1 0.000525779 0.000613141 -0.001012284 64 1 0.000052013 0.001473348 -0.000351891 65 6 0.000487686 0.001593047 0.001155524 66 6 0.000106829 -0.000775887 0.000570226 67 6 0.001411482 0.001402019 0.000657801 68 6 -0.003204562 -0.000380753 0.000155585 69 6 -0.000259262 0.002864668 0.000025264 70 1 0.000509873 -0.000242979 0.000100833 71 1 -0.000455996 -0.000901381 -0.001151000 72 1 0.000325003 -0.000219047 0.000790508 73 1 0.000694709 -0.001481089 0.000753740 74 1 0.001210499 0.000948745 0.000080478 75 8 -0.001412380 0.001630023 -0.001530158 76 8 0.001029408 0.000391847 -0.000004645 77 1 -0.001396628 -0.000700516 0.000465905 78 8 -0.001370573 0.000046147 0.001337053 79 1 0.000143748 -0.001258024 -0.002232211 80 8 -0.000445204 -0.000893220 -0.001132851 81 1 0.001146174 0.000392423 0.001090636 82 6 -0.001350701 0.003507207 -0.000105986 83 8 -0.004203197 -0.003695331 -0.000674393 84 8 0.004990401 0.001241311 -0.000744483 85 6 -0.000290258 0.000649223 0.000346448 86 1 -0.000791990 -0.000865296 0.000195218 87 1 -0.000484004 -0.000701094 0.000146905 88 1 -0.000740071 -0.000178015 -0.000164595 89 6 -0.000352855 0.000019380 0.000657121 90 1 0.000150657 -0.000227454 -0.000221981 91 1 0.000210927 -0.000666674 0.000072912 92 1 0.000163301 0.000273866 -0.000378565 93 19 0.028040076 0.004215008 -0.011643959 ------------------------------------------------------------------- Cartesian Forces: Max 0.028040076 RMS 0.003522682 Leave Link 716 at Thu Oct 23 02:59:27 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.027354548 RMS 0.004966042 Search for a local minimum. Step number 11 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49660D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -7.47D-03 DEPred=-2.79D-02 R= 2.68D-01 Trust test= 2.68D-01 RLast= 7.01D-01 DXMaxT set to 1.03D+00 ITU= 0 0 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00298 0.00320 0.00336 0.00362 Eigenvalues --- 0.00433 0.00482 0.00485 0.00569 0.00740 Eigenvalues --- 0.00754 0.00809 0.00825 0.01039 0.01099 Eigenvalues --- 0.01312 0.01333 0.01364 0.01428 0.01445 Eigenvalues --- 0.01493 0.01499 0.01552 0.01565 0.01568 Eigenvalues --- 0.01571 0.01580 0.01583 0.01585 0.01656 Eigenvalues --- 0.01686 0.01695 0.01697 0.01725 0.01728 Eigenvalues --- 0.01921 0.02025 0.02084 0.02133 0.02278 Eigenvalues --- 0.02306 0.02364 0.02496 0.02629 0.02740 Eigenvalues --- 0.02950 0.03074 0.03157 0.03217 0.03667 Eigenvalues --- 0.03742 0.04155 0.04279 0.04388 0.04435 Eigenvalues --- 0.04477 0.04493 0.04572 0.04691 0.04703 Eigenvalues --- 0.04800 0.04818 0.04823 0.04872 0.04915 Eigenvalues --- 0.04942 0.05114 0.05192 0.05266 0.05291 Eigenvalues --- 0.05321 0.05425 0.05479 0.05541 0.05749 Eigenvalues --- 0.05921 0.06103 0.06389 0.06491 0.06564 Eigenvalues --- 0.06582 0.06603 0.06704 0.06825 0.06847 Eigenvalues --- 0.06933 0.06949 0.07008 0.07067 0.07120 Eigenvalues --- 0.07165 0.07223 0.07323 0.07852 0.08204 Eigenvalues --- 0.08473 0.08850 0.09156 0.09212 0.09529 Eigenvalues --- 0.09823 0.10136 0.10158 0.10311 0.10321 Eigenvalues --- 0.10470 0.10710 0.10749 0.10795 0.10798 Eigenvalues --- 0.10813 0.10828 0.11077 0.11586 0.12225 Eigenvalues --- 0.12625 0.14140 0.14424 0.14940 0.15379 Eigenvalues --- 0.15693 0.15875 0.15972 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16053 0.16203 0.16539 0.16730 Eigenvalues --- 0.16821 0.17249 0.17528 0.17920 0.18002 Eigenvalues --- 0.18697 0.19199 0.19259 0.19410 0.19496 Eigenvalues --- 0.20122 0.20153 0.20537 0.20832 0.21069 Eigenvalues --- 0.21316 0.22076 0.22349 0.24139 0.24496 Eigenvalues --- 0.24632 0.24803 0.24920 0.24981 0.24994 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25005 Eigenvalues --- 0.25219 0.25417 0.25439 0.25487 0.25702 Eigenvalues --- 0.26089 0.26255 0.26294 0.26571 0.26749 Eigenvalues --- 0.26865 0.26891 0.28251 0.28869 0.29264 Eigenvalues --- 0.29880 0.30194 0.30648 0.31157 0.31328 Eigenvalues --- 0.31371 0.31452 0.31543 0.31703 0.31749 Eigenvalues --- 0.31758 0.31779 0.31806 0.31827 0.31896 Eigenvalues --- 0.31926 0.31944 0.31978 0.32112 0.32159 Eigenvalues --- 0.32528 0.33968 0.34024 0.34055 0.34118 Eigenvalues --- 0.34131 0.34210 0.34218 0.34225 0.34230 Eigenvalues --- 0.34243 0.34314 0.34383 0.34393 0.38418 Eigenvalues --- 0.38951 0.39208 0.39560 0.39857 0.40112 Eigenvalues --- 0.40820 0.41372 0.41690 0.41827 0.41976 Eigenvalues --- 0.42078 0.42686 0.43399 0.43568 0.43988 Eigenvalues --- 0.44057 0.44087 0.44166 0.44282 0.44315 Eigenvalues --- 0.45099 0.45564 0.45719 0.45823 0.46010 Eigenvalues --- 0.46121 0.46488 0.49708 0.52204 0.52365 Eigenvalues --- 0.53809 0.54200 0.54782 0.56678 0.57151 Eigenvalues --- 0.57422 0.57587 0.57653 0.57955 0.58111 Eigenvalues --- 0.58224 0.58291 0.74104 0.94392 0.95870 Eigenvalues --- 0.96933 1.34747 8.82256 RFO step: Lambda=-3.85123247D-02 EMin= 2.29992898D-03 Quartic linear search produced a step of -0.40191. Iteration 1 RMS(Cart)= 0.21238849 RMS(Int)= 0.01079010 Iteration 2 RMS(Cart)= 0.08696766 RMS(Int)= 0.00160731 Iteration 3 RMS(Cart)= 0.00457121 RMS(Int)= 0.00025681 Iteration 4 RMS(Cart)= 0.00000727 RMS(Int)= 0.00025680 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025680 ITry= 1 IFail=0 DXMaxC= 2.01D+00 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52879 0.00290 0.00268 0.00227 0.00478 2.53358 R2 2.57764 0.01827 -0.00246 0.01859 0.01612 2.59377 R3 2.84012 -0.00234 -0.00529 0.02016 0.01472 2.85484 R4 6.31485 0.01282 0.00608 0.10766 0.11366 6.42851 R5 2.97284 -0.00407 -0.01116 0.03505 0.02405 2.99689 R6 2.04703 0.00261 -0.00129 0.01516 0.01387 2.06089 R7 2.73295 0.01274 0.00593 -0.01975 -0.01369 2.71927 R8 2.71435 -0.00828 0.00199 -0.02716 -0.02517 2.68918 R9 2.91903 -0.00475 0.00030 -0.01683 -0.01653 2.90251 R10 2.06165 0.00139 -0.00098 0.01159 0.01061 2.07227 R11 2.67651 -0.00687 0.00191 -0.01906 -0.01715 2.65936 R12 2.85866 -0.00324 0.00258 -0.01765 -0.01523 2.84344 R13 2.06977 0.00017 -0.00110 0.00799 0.00689 2.07666 R14 2.69628 -0.00092 0.00303 -0.01971 -0.01668 2.67961 R15 2.04265 0.00167 -0.00109 0.00983 0.00874 2.05139 R16 2.74757 -0.00642 -0.00392 -0.00675 -0.01067 2.73690 R17 1.84449 -0.00508 0.00067 -0.01105 -0.01038 1.83411 R18 1.83513 -0.00126 0.00234 -0.01862 -0.01628 1.81886 R19 2.48693 0.01114 0.02216 -0.03502 -0.01286 2.47407 R20 2.31041 0.00265 0.00064 0.01268 0.01334 2.32375 R21 5.84732 0.00876 -0.03329 0.13241 0.09920 5.94652 R22 2.74394 -0.00270 -0.00627 0.00414 -0.00213 2.74181 R23 4.33645 0.01358 -0.03334 0.08304 0.04977 4.38622 R24 2.05692 -0.00003 0.00058 0.00012 0.00070 2.05762 R25 2.06570 -0.00120 0.00136 -0.01017 -0.00881 2.05689 R26 2.06870 -0.00159 0.00181 -0.01446 -0.01265 2.05605 R27 2.87095 0.01185 -0.00042 0.03257 0.03197 2.90292 R28 2.07665 0.00012 -0.00103 0.00805 0.00702 2.08367 R29 2.72315 -0.00168 0.00137 -0.00190 -0.00059 2.72256 R30 2.89582 0.00799 -0.00125 0.02759 0.02633 2.92215 R31 2.90424 -0.00362 -0.00476 0.00266 -0.00206 2.90218 R32 2.07514 -0.00156 -0.00180 0.00574 0.00394 2.07908 R33 2.71400 0.00124 0.00023 -0.00807 -0.00775 2.70625 R34 2.63257 -0.00055 0.00312 -0.01142 -0.00829 2.62428 R35 2.95008 -0.00401 -0.00129 -0.00952 -0.01069 2.93939 R36 2.07432 0.00027 -0.00112 0.00871 0.00759 2.08191 R37 2.68222 -0.00316 0.00185 -0.01441 -0.01256 2.66967 R38 2.93026 -0.00095 0.00295 -0.01201 -0.00907 2.92119 R39 2.07255 0.00131 -0.00117 0.01199 0.01082 2.08336 R40 2.68395 -0.00229 0.00203 -0.00934 -0.00731 2.67664 R41 2.05128 0.00498 0.00203 0.00663 0.00865 2.05993 R42 2.71334 0.00177 -0.00352 0.01956 0.01604 2.72938 R43 1.83333 -0.00408 0.00170 -0.01944 -0.01774 1.81559 R44 1.83723 -0.00208 0.00222 -0.02008 -0.01786 1.81937 R45 2.50491 0.00147 0.00073 0.00371 0.00443 2.50934 R46 2.30854 -0.00952 -0.00125 0.00356 0.00231 2.31085 R47 2.73741 -0.00062 0.00072 -0.00630 -0.00558 2.73183 R48 2.93664 -0.00499 -0.00423 0.02354 0.01930 2.95594 R49 2.06201 0.00099 -0.00106 0.01225 0.01119 2.07320 R50 2.69062 0.00068 -0.00048 0.00733 0.00686 2.69748 R51 2.89726 0.00250 -0.00137 0.01740 0.01604 2.91330 R52 2.92522 0.00147 0.00023 -0.00384 -0.00361 2.92161 R53 2.04774 0.00435 0.00141 0.01282 0.01423 2.06197 R54 2.70611 -0.00010 0.00303 -0.01558 -0.01256 2.69355 R55 2.65527 -0.00228 -0.00076 -0.00341 -0.00417 2.65110 R56 2.90547 0.00029 -0.00176 0.00256 0.00082 2.90629 R57 2.07287 0.00066 -0.00098 0.00977 0.00878 2.08166 R58 2.68023 -0.00094 0.00093 -0.00559 -0.00466 2.67557 R59 2.95098 0.00240 -0.00154 0.01241 0.01085 2.96183 R60 2.06670 -0.00094 -0.00103 0.00797 0.00695 2.07364 R61 2.67153 -0.00175 0.00268 -0.01180 -0.00912 2.66241 R62 2.05794 0.00131 -0.00080 0.01354 0.01273 2.07068 R63 2.71642 -0.00233 -0.00295 0.00761 0.00466 2.72108 R64 1.83809 -0.00146 0.00196 -0.01923 -0.01727 1.82081 R65 1.83943 -0.00202 0.00206 -0.01950 -0.01745 1.82198 R66 2.55431 -0.00679 0.00404 -0.03406 -0.03002 2.52429 R67 2.29765 -0.00862 0.00113 -0.02219 -0.02106 2.27659 R68 2.73290 -0.00371 0.00417 -0.02902 -0.02485 2.70805 R69 2.05780 0.00086 0.00027 -0.00013 0.00014 2.05793 R70 2.06024 -0.00003 -0.00020 -0.00004 -0.00024 2.06000 R71 2.06457 -0.00029 0.00001 -0.00158 -0.00157 2.06300 R72 2.90577 -0.00458 -0.00854 0.03236 0.02381 2.92958 R73 2.08136 0.00030 -0.00099 0.00823 0.00723 2.08859 R74 2.70227 0.00036 -0.00070 0.00607 0.00538 2.70765 R75 2.89808 -0.00011 -0.00296 0.02221 0.01925 2.91733 R76 2.91269 0.00134 0.00031 0.00296 0.00328 2.91597 R77 2.06602 0.00045 -0.00106 0.00766 0.00660 2.07262 R78 2.69631 0.00005 0.00463 -0.01703 -0.01237 2.68394 R79 2.66581 -0.00004 0.00129 -0.00893 -0.00764 2.65817 R80 2.91302 0.00122 -0.00120 0.00440 0.00319 2.91621 R81 2.06646 0.00127 -0.00118 0.01203 0.01085 2.07731 R82 2.66436 -0.00145 0.00167 -0.00832 -0.00665 2.65771 R83 2.92591 -0.00221 -0.00115 -0.00418 -0.00536 2.92055 R84 2.07034 0.00077 -0.00082 0.00885 0.00803 2.07837 R85 2.66695 -0.00084 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0.95617 0.00242 0.00404 -0.00491 -0.00087 0.95530 D196 -1.08442 -0.00015 -0.00074 0.01275 0.01199 -1.07243 D197 3.12261 -0.00076 -0.00252 0.01139 0.00885 3.13146 D198 -1.19456 0.00276 0.00556 0.00349 0.00911 -1.18546 D199 3.04803 0.00019 0.00078 0.02115 0.02196 3.06999 D200 0.97187 -0.00042 -0.00099 0.01979 0.01883 0.99070 D201 1.09514 0.00169 -0.00780 0.00137 -0.00643 1.08871 D202 -0.92857 -0.00103 -0.01162 0.00112 -0.01048 -0.93904 D203 -2.94674 -0.00664 -0.01993 0.02222 0.00240 -2.94434 D204 -3.01991 -0.00061 0.01071 -0.00996 0.00070 -3.01922 D205 0.08214 -0.00048 0.01048 -0.00933 0.00114 0.08328 D206 -0.95624 -0.00090 0.00637 0.00772 0.01404 -0.94220 D207 2.14581 -0.00076 0.00613 0.00834 0.01448 2.16030 D208 1.08892 0.00166 0.01169 -0.00105 0.01067 1.09958 D209 -2.09222 0.00179 0.01146 -0.00042 0.01111 -2.08111 D210 2.89491 0.00053 -0.01170 0.01563 0.00396 2.89886 D211 0.83079 0.00034 -0.01583 0.01844 0.00263 0.83342 D212 -1.17185 0.00047 -0.01149 0.01374 0.00226 -1.16959 D213 0.87669 0.00121 -0.00822 0.00830 0.00011 0.87680 D214 -1.18743 0.00102 -0.01235 0.01112 -0.00122 -1.18865 D215 3.09312 0.00115 -0.00801 0.00641 -0.00159 3.09153 D216 -1.26689 0.00069 -0.00871 0.01196 0.00325 -1.26363 D217 2.95218 0.00050 -0.01284 0.01477 0.00192 2.95410 D218 0.94954 0.00063 -0.00850 0.01007 0.00155 0.95109 D219 -0.97715 -0.00177 0.01402 -0.02200 -0.00790 -0.98505 D220 -3.05789 -0.00109 0.01383 -0.02293 -0.00908 -3.06696 D221 1.11481 -0.00096 0.01391 -0.01443 -0.00050 1.11431 D222 -2.66640 -0.00096 0.00528 -0.00756 -0.00226 -2.66867 D223 -0.56335 -0.00038 0.00821 -0.00959 -0.00139 -0.56475 D224 1.46758 0.00005 0.00431 -0.01170 -0.00739 1.46019 D225 -0.90967 0.00119 0.00149 0.00174 0.00321 -0.90646 D226 1.15081 0.00030 0.00447 -0.00280 0.00165 1.15246 D227 -3.10145 0.00052 0.00199 0.00141 0.00338 -3.09807 D228 1.15102 0.00071 0.00540 -0.00185 0.00355 1.15456 D229 -3.07168 -0.00019 0.00838 -0.00639 0.00198 -3.06970 D230 -1.04077 0.00004 0.00590 -0.00218 0.00372 -1.03705 D231 -3.09420 0.00065 0.00137 0.00293 0.00430 -3.08990 D232 -1.03371 -0.00025 0.00435 -0.00162 0.00273 -1.03098 D233 0.99721 -0.00002 0.00187 0.00260 0.00447 1.00167 D234 -1.12751 0.00058 -0.01580 0.02590 0.01011 -1.11739 D235 1.06152 0.00112 -0.01334 0.01913 0.00578 1.06729 D236 3.12690 0.00124 -0.01442 0.02298 0.00857 3.13546 D237 -1.10510 0.00130 0.00384 -0.01393 -0.01008 -1.11519 D238 1.00066 -0.00174 0.00154 -0.00405 -0.00256 0.99810 D239 3.10832 -0.00095 -0.00103 0.00233 0.00127 3.10960 D240 3.10851 0.00169 0.00092 -0.01069 -0.00976 3.09875 D241 -1.06891 -0.00134 -0.00138 -0.00082 -0.00223 -1.07115 D242 1.03875 -0.00056 -0.00395 0.00556 0.00160 1.04035 D243 1.09370 0.00180 0.00298 -0.01183 -0.00884 1.08486 D244 -3.08373 -0.00123 0.00069 -0.00196 -0.00132 -3.08504 D245 -0.97606 -0.00045 -0.00189 0.00442 0.00252 -0.97354 D246 0.93252 -0.00038 -0.00003 -0.00082 -0.00085 0.93167 D247 -1.23847 -0.00037 0.00139 -0.00567 -0.00428 -1.24274 D248 3.00068 0.00003 0.00044 -0.00108 -0.00065 3.00003 D249 0.01339 0.00018 0.00107 0.00104 0.00202 0.01541 D250 -3.08966 -0.00005 0.00177 -0.00276 -0.00091 -3.09057 D251 3.07774 -0.00039 0.00300 -0.00712 -0.00412 3.07362 D252 -1.12487 -0.00058 0.00242 -0.00703 -0.00459 -1.12946 D253 1.01942 -0.00036 0.00300 -0.00656 -0.00358 1.01584 Item Value Threshold Converged? Maximum Force 0.027355 0.000450 NO RMS Force 0.004966 0.000300 NO Maximum Displacement 2.011882 0.001800 NO RMS Displacement 0.290206 0.001200 NO Predicted change in Energy=-3.170954D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:59:28 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.583288 0.248662 1.219259 2 6 0 -5.492535 -1.178137 -0.413165 3 6 0 -6.844816 -1.113412 -1.239106 4 6 0 -8.060624 -0.912745 -0.322235 5 6 0 -7.794755 0.207581 0.646401 6 1 0 -6.973731 -2.092756 -1.715331 7 1 0 -8.908014 -0.675910 -0.980622 8 1 0 -8.540823 0.961974 0.875945 9 1 0 -5.177875 -2.214711 -0.287217 10 8 0 -5.620999 -0.687410 0.933435 11 8 0 -4.337876 -0.487879 -0.877263 12 8 0 -6.906254 -0.156953 -2.269554 13 1 0 -6.603328 0.707062 -1.947502 14 8 0 -8.257901 -2.136099 0.367094 15 1 0 -9.133996 -2.124975 0.765508 16 6 0 -6.236793 1.248286 2.297665 17 8 0 -7.299410 1.475419 3.027953 18 8 0 -5.130621 1.764422 2.446306 19 6 0 -7.189486 2.508623 4.040637 20 1 0 -8.166359 2.526366 4.521252 21 1 0 -6.405034 2.248289 4.748880 22 1 0 -6.964457 3.464846 3.572901 23 6 0 -2.724085 0.313328 -2.477937 24 6 0 -1.455449 -1.147155 -0.980028 25 6 0 -1.741319 -2.251580 -2.008181 26 6 0 -3.221272 -2.105130 -2.463962 27 6 0 -3.840205 -0.709938 -2.219128 28 1 0 -2.377271 0.164476 -3.513966 29 1 0 -1.622582 -3.222964 -1.502166 30 1 0 -3.182608 -2.219797 -3.559769 31 1 0 -4.657116 -0.584513 -2.929884 32 1 0 -2.202971 -1.318264 -0.191121 33 8 0 -1.617568 0.147512 -1.570307 34 8 0 -0.263259 -1.110376 -0.268803 35 8 0 -0.981008 -2.157311 -3.195126 36 1 0 -0.101571 -2.509231 -3.034435 37 8 0 -4.095947 -3.053845 -1.879906 38 1 0 -3.898307 -3.918895 -2.253471 39 6 0 -3.115983 1.805576 -2.374183 40 8 0 -2.081032 2.578200 -2.682740 41 8 0 -4.204950 2.253707 -2.044511 42 6 0 1.800089 0.080078 0.150613 43 6 0 3.744606 -1.277245 0.330472 44 6 0 3.358890 -1.798396 -1.073057 45 6 0 1.855022 -2.115257 -1.130010 46 6 0 1.018714 -0.816328 -0.865599 47 1 0 2.418370 0.770170 -0.436849 48 1 0 3.924900 -2.726938 -1.248804 49 1 0 1.678434 -2.474086 -2.151862 50 1 0 0.878380 -0.244649 -1.789811 51 1 0 4.076691 -2.096505 0.970112 52 8 0 2.623767 -0.712218 1.005847 53 8 0 4.766829 -0.331893 0.158691 54 8 0 3.587233 -0.844145 -2.093794 55 1 0 4.525108 -0.625587 -2.061872 56 8 0 1.499445 -3.183387 -0.282885 57 1 0 1.631253 -2.884536 0.624257 58 6 0 0.855487 1.004103 0.944709 59 8 0 0.356334 0.740371 2.155346 60 8 0 0.510057 2.044774 0.445680 61 6 0 0.471752 -0.504992 2.854879 62 1 0 0.339974 -1.351253 2.182254 63 1 0 1.432464 -0.559289 3.367143 64 1 0 -0.341083 -0.479278 3.583184 65 6 0 7.108554 -0.656673 0.963066 66 6 0 7.757115 1.262140 -0.307810 67 6 0 6.448713 2.007232 0.029782 68 6 0 5.824382 1.450787 1.326712 69 6 0 5.692686 -0.086276 1.233802 70 1 0 7.749376 -0.296592 1.788435 71 1 0 5.741261 1.838076 -0.794406 72 1 0 6.492400 1.681651 2.169367 73 1 0 5.277673 -0.462963 2.178258 74 1 0 8.060631 1.482680 -1.338429 75 8 0 7.602387 -0.149465 -0.282670 76 8 0 8.726588 1.685892 0.619119 77 1 0 9.599708 1.604598 0.223204 78 8 0 6.665333 3.396584 0.056787 79 1 0 7.280878 3.570701 0.778270 80 8 0 4.597106 2.063463 1.645203 81 1 0 4.027575 1.990999 0.870986 82 6 0 7.273161 -2.191101 0.921697 83 8 0 8.492830 -2.723351 0.832075 84 8 0 6.366828 -2.981206 1.003373 85 6 0 9.696561 -1.954163 0.787863 86 1 0 10.492970 -2.698778 0.787683 87 1 0 9.733969 -1.348771 -0.117230 88 1 0 9.792523 -1.317946 1.673169 89 6 0 -2.283420 4.009146 -2.647326 90 1 0 -3.022550 4.297348 -3.398245 91 1 0 -2.623902 4.319607 -1.657184 92 1 0 -1.306822 4.434708 -2.871428 93 19 0 -3.444842 1.513966 0.870592 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1071289 0.0215096 0.0206159 Leave Link 202 at Thu Oct 23 02:59:28 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8678.8462108492 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 02:59:28 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 753 771 779 780 790 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 02:59:31 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:59:31 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.005141 0.078446 0.005330 Rot= 0.999992 0.002108 -0.001198 0.003319 Ang= 0.47 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.80637858733 Leave Link 401 at Thu Oct 23 02:59:49 2014, MaxMem= 1048576000 cpu: 139.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.68730775581 DIIS: error= 7.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.68730775581 IErMin= 1 ErrMin= 7.13D-03 ErrMax= 7.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-01 BMatP= 1.88D-01 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.13D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.903 Goal= None Shift= 0.000 GapD= 0.903 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.19D-04 MaxDP=5.15D-02 OVMax= 7.07D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.18D-04 CP: 9.96D-01 E= -3496.00885034435 Delta-E= -0.321542588537 Rises=F Damp=F DIIS: error= 1.24D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.00885034435 IErMin= 2 ErrMin= 1.24D-03 ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-03 BMatP= 1.88D-01 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 Coeff-Com: -0.175D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.173D-01 0.102D+01 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=2.25D-04 MaxDP=2.15D-02 DE=-3.22D-01 OVMax= 2.81D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.25D-04 CP: 9.96D-01 1.02D+00 E= -3496.00240688489 Delta-E= 0.006443459457 Rises=F Damp=F DIIS: error= 2.46D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.00885034435 IErMin= 2 ErrMin= 1.24D-03 ErrMax= 2.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 6.70D-03 IDIUse=3 WtCom= 1.68D-01 WtEn= 8.32D-01 Coeff-Com: -0.442D-01 0.658D+00 0.386D+00 Coeff-En: 0.000D+00 0.662D+00 0.338D+00 Coeff: -0.742D-02 0.661D+00 0.346D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=1.54D-02 DE= 6.44D-03 OVMax= 2.14D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.87D-05 CP: 9.96D-01 1.05D+00 4.70D-01 E= -3496.01547982959 Delta-E= -0.013072944699 Rises=F Damp=F DIIS: error= 2.71D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.01547982959 IErMin= 4 ErrMin= 2.71D-04 ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-04 BMatP= 6.70D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 Coeff-Com: -0.214D-01 0.262D+00 0.168D+00 0.591D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.213D-01 0.261D+00 0.168D+00 0.593D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=2.50D-03 DE=-1.31D-02 OVMax= 4.58D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 9.96D-01 1.06D+00 4.53D-01 6.59D-01 E= -3496.01566043774 Delta-E= -0.000180608149 Rises=F Damp=F DIIS: error= 1.88D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.01566043774 IErMin= 5 ErrMin= 1.88D-04 ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 3.11D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: -0.664D-02 0.665D-01 0.486D-01 0.380D+00 0.512D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.261D+00 0.739D+00 Coeff: -0.663D-02 0.663D-01 0.485D-01 0.379D+00 0.513D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=1.26D-03 DE=-1.81D-04 OVMax= 2.13D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.50D-06 CP: 9.96D-01 1.06D+00 4.59D-01 7.61D-01 6.53D-01 E= -3496.01574407888 Delta-E= -0.000083641140 Rises=F Damp=F DIIS: error= 3.53D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.01574407888 IErMin= 6 ErrMin= 3.53D-05 ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-06 BMatP= 1.12D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.844D-02 0.876D-02 0.133D+00 0.255D+00 0.596D+00 Coeff: -0.133D-02 0.844D-02 0.876D-02 0.133D+00 0.255D+00 0.596D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=3.07D-06 MaxDP=2.45D-04 DE=-8.36D-05 OVMax= 3.47D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.03D-06 CP: 9.96D-01 1.06D+00 4.64D-01 7.75D-01 6.75D-01 CP: 7.05D-01 E= -3496.01574797207 Delta-E= -0.000003893185 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.01574797207 IErMin= 7 ErrMin= 1.48D-05 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-07 BMatP= 5.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03-0.424D-02-0.150D-02 0.239D-01 0.736D-01 0.310D+00 Coeff-Com: 0.598D+00 Coeff: 0.113D-03-0.424D-02-0.150D-02 0.239D-01 0.736D-01 0.310D+00 Coeff: 0.598D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=1.04D-04 DE=-3.89D-06 OVMax= 2.49D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.31D-07 CP: 9.96D-01 1.06D+00 4.64D-01 7.75D-01 6.87D-01 CP: 7.51D-01 6.32D-01 E= -3496.01574843906 Delta-E= -0.000000466989 Rises=F Damp=F DIIS: error= 6.56D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.01574843906 IErMin= 8 ErrMin= 6.56D-06 ErrMax= 6.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 6.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-03-0.341D-02-0.168D-02 0.476D-02 0.264D-01 0.147D+00 Coeff-Com: 0.378D+00 0.449D+00 Coeff: 0.178D-03-0.341D-02-0.168D-02 0.476D-02 0.264D-01 0.147D+00 Coeff: 0.378D+00 0.449D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=4.43D-07 MaxDP=3.90D-05 DE=-4.67D-07 OVMax= 1.19D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.67D-07 CP: 9.96D-01 1.06D+00 4.63D-01 7.76D-01 6.89D-01 CP: 7.58D-01 6.88D-01 5.62D-01 E= -3496.01574853844 Delta-E= -0.000000099379 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.01574853844 IErMin= 9 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.815D-04-0.122D-02-0.707D-03-0.142D-02 0.220D-02 0.294D-01 Coeff-Com: 0.111D+00 0.258D+00 0.603D+00 Coeff: 0.815D-04-0.122D-02-0.707D-03-0.142D-02 0.220D-02 0.294D-01 Coeff: 0.111D+00 0.258D+00 0.603D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=1.43D-05 DE=-9.94D-08 OVMax= 1.91D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.72D-08 CP: 9.96D-01 1.06D+00 4.64D-01 7.76D-01 6.89D-01 CP: 7.60D-01 6.98D-01 6.21D-01 7.36D-01 E= -3496.01574854719 Delta-E= -0.000000008755 Rises=F Damp=F DIIS: error= 4.80D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.01574854719 IErMin=10 ErrMin= 4.80D-07 ErrMax= 4.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-04-0.279D-03-0.194D-03-0.113D-02-0.146D-02 0.394D-03 Coeff-Com: 0.195D-01 0.938D-01 0.330D+00 0.559D+00 Coeff: 0.236D-04-0.279D-03-0.194D-03-0.113D-02-0.146D-02 0.394D-03 Coeff: 0.195D-01 0.938D-01 0.330D+00 0.559D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=4.89D-08 MaxDP=4.16D-06 DE=-8.75D-09 OVMax= 6.72D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.20D-08 CP: 9.96D-01 1.06D+00 4.64D-01 7.76D-01 6.89D-01 CP: 7.60D-01 7.01D-01 6.40D-01 7.82D-01 6.80D-01 E= -3496.01574854766 Delta-E= -0.000000000473 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.01574854766 IErMin=11 ErrMin= 1.93D-07 ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-05 0.638D-05-0.171D-04-0.500D-03-0.126D-02-0.413D-02 Coeff-Com: -0.417D-02 0.211D-01 0.116D+00 0.336D+00 0.536D+00 Coeff: 0.299D-05 0.638D-05-0.171D-04-0.500D-03-0.126D-02-0.413D-02 Coeff: -0.417D-02 0.211D-01 0.116D+00 0.336D+00 0.536D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=2.09D-06 DE=-4.73D-10 OVMax= 4.10D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 9.96D-01 1.06D+00 4.64D-01 7.76D-01 6.89D-01 CP: 7.60D-01 7.01D-01 6.42D-01 8.00D-01 7.35D-01 CP: 6.49D-01 E= -3496.01574854812 Delta-E= -0.000000000453 Rises=F Damp=F DIIS: error= 9.12D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.01574854812 IErMin=12 ErrMin= 9.12D-08 ErrMax= 9.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-11 BMatP= 2.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.875D-06 0.354D-04 0.118D-04-0.170D-03-0.589D-03-0.253D-02 Coeff-Com: -0.473D-02 0.212D-02 0.328D-01 0.138D+00 0.316D+00 0.520D+00 Coeff: -0.875D-06 0.354D-04 0.118D-04-0.170D-03-0.589D-03-0.253D-02 Coeff: -0.473D-02 0.212D-02 0.328D-01 0.138D+00 0.316D+00 0.520D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=6.18D-09 MaxDP=7.39D-07 DE=-4.53D-10 OVMax= 1.75D-06 SCF Done: E(RB3LYP) = -3496.01574855 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0074 KE= 3.470307501740D+03 PE=-2.553119667285D+04 EE= 9.886027211710D+03 Leave Link 502 at Thu Oct 23 03:04:43 2014, MaxMem= 1048576000 cpu: 2340.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:04:43 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 03:04:43 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 03:05:52 2014, MaxMem= 1048576000 cpu: 545.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.59541891D+00 1.02486598D+00 6.79382380D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005185209 -0.002486548 0.002961463 2 6 -0.002214454 -0.016240227 0.009957899 3 6 0.005088647 -0.002007315 0.001780417 4 6 -0.000258206 0.000274439 -0.000913347 5 6 0.000764633 0.004692509 -0.001328948 6 1 0.002944480 0.003288252 -0.000773574 7 1 0.001490939 -0.000834832 0.000826871 8 1 0.000110907 -0.002500672 0.001326659 9 1 -0.010107377 0.001485855 0.001575109 10 8 0.005094711 0.013438731 0.003057343 11 8 -0.000283663 0.010265837 -0.012917345 12 8 0.010112530 0.004777576 -0.007164929 13 1 0.001391484 0.000935572 0.001591600 14 8 0.003579149 -0.005736414 -0.000748198 15 1 -0.005945910 -0.000300291 0.004440558 16 6 0.005654153 -0.014620298 -0.016276213 17 8 -0.005323316 0.011090905 0.010986814 18 8 -0.022073198 0.000238649 0.016701733 19 6 -0.002821632 -0.002243171 0.001010808 20 1 0.000786563 0.000845770 0.000703065 21 1 0.001066720 -0.000537044 0.001624162 22 1 0.000302311 0.002525049 -0.001282601 23 6 0.001520463 0.002991760 -0.001635555 24 6 -0.003068311 0.001087567 0.000913329 25 6 -0.000799933 -0.000139337 0.003407479 26 6 -0.002686046 -0.000375578 -0.003756701 27 6 0.000692795 0.003642695 0.000620016 28 1 0.001071037 -0.002005456 0.002587326 29 1 0.001249762 0.001217670 -0.001611616 30 1 -0.001045513 -0.000973598 0.002212715 31 1 -0.002255733 0.003531698 0.000025052 32 1 0.000711291 0.003304674 0.000232876 33 8 -0.008236384 0.003985582 0.002680650 34 8 0.008753668 -0.008045396 0.002283899 35 8 -0.001474445 0.002934949 -0.002277770 36 1 0.008174267 -0.002802879 0.000807108 37 8 0.000579495 0.002901992 0.000963786 38 1 0.001116286 -0.007302493 -0.002393250 39 6 -0.004327872 0.002988206 0.000266149 40 8 0.003569886 -0.003928977 -0.003170116 41 8 -0.000216626 -0.007712842 0.003425796 42 6 -0.003182025 0.001445168 0.000471170 43 6 0.003731021 -0.000562611 0.003279877 44 6 -0.000156002 -0.002636091 0.000941934 45 6 -0.001252739 0.001248211 -0.004452952 46 6 -0.001990560 0.005297224 -0.000570721 47 1 -0.000132766 -0.002626025 0.001572506 48 1 -0.001358213 0.001904442 -0.000905577 49 1 -0.002421573 0.000579948 0.001063641 50 1 -0.000166372 -0.002326566 0.002380763 51 1 0.000963713 0.000273389 0.000399735 52 8 -0.004702046 -0.000481767 0.001909253 53 8 0.007219432 -0.002974952 -0.003183228 54 8 -0.005654044 -0.002329861 -0.002084063 55 1 0.006979572 0.003789499 0.001278111 56 8 -0.000793695 -0.002254350 -0.004401366 57 1 -0.000022745 0.001481818 0.007112823 58 6 0.000093904 -0.003817970 -0.000860002 59 8 -0.002513724 -0.006747886 0.005897098 60 8 -0.002174253 0.013694164 -0.014507550 61 6 0.001682503 -0.001070624 0.001481961 62 1 -0.000061354 -0.001021334 -0.000535370 63 1 0.000664751 -0.001527082 0.000290627 64 1 0.000801098 -0.001770235 0.001210438 65 6 0.000086529 0.000201798 -0.000372112 66 6 0.000027024 0.000660619 -0.002528323 67 6 -0.001024722 -0.002227210 -0.002109796 68 6 0.001918023 0.000817178 0.002901442 69 6 -0.001188801 -0.002457109 0.001040114 70 1 -0.001514238 0.000101499 -0.001955059 71 1 0.002003841 -0.001010815 0.001825778 72 1 -0.000973601 -0.000235604 -0.001287510 73 1 0.001853084 -0.000843760 -0.001840039 74 1 0.000126448 0.000471747 0.001704037 75 8 -0.001931433 -0.003672068 -0.000931806 76 8 -0.005107899 0.003882480 0.005007262 77 1 0.006281931 -0.001236029 -0.002369916 78 8 -0.005697209 -0.000411355 -0.003942634 79 1 0.005999897 0.001878562 0.004372091 80 8 0.002819250 0.000491126 0.005351634 81 1 -0.003600627 -0.000279333 -0.004956055 82 6 -0.002202271 -0.000203630 -0.000134395 83 8 0.010631946 0.003294305 -0.001791803 84 8 -0.023268784 0.002363355 0.001423586 85 6 0.002430114 0.000036477 0.000242646 86 1 0.001456153 0.001452618 -0.000090667 87 1 0.001009874 0.000540562 -0.000585672 88 1 0.000832365 0.000676630 0.000190935 89 6 0.000022686 -0.001398582 -0.000180362 90 1 0.000028965 0.000382552 0.000283472 91 1 0.000011402 0.000511088 0.000109121 92 1 -0.000419273 0.000409224 0.000000711 93 19 0.026333094 -0.003415401 -0.019886305 ------------------------------------------------------------------- Cartesian Forces: Max 0.026333094 RMS 0.004911990 Leave Link 716 at Thu Oct 23 03:05:52 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.026683119 RMS 0.004834185 Search for a local minimum. Step number 12 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .48342D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.11D-04 DEPred=-3.17D-02 R= 6.66D-03 Trust test= 6.66D-03 RLast= 6.26D-01 DXMaxT set to 5.14D-01 ITU= -1 0 0 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00299 0.00320 0.00338 0.00362 Eigenvalues --- 0.00429 0.00480 0.00484 0.00568 0.00716 Eigenvalues --- 0.00763 0.00779 0.00791 0.01040 0.01097 Eigenvalues --- 0.01314 0.01364 0.01367 0.01435 0.01453 Eigenvalues --- 0.01493 0.01512 0.01552 0.01565 0.01568 Eigenvalues --- 0.01572 0.01580 0.01583 0.01585 0.01656 Eigenvalues --- 0.01675 0.01695 0.01698 0.01725 0.01728 Eigenvalues --- 0.01957 0.02068 0.02116 0.02188 0.02278 Eigenvalues --- 0.02308 0.02379 0.02495 0.02738 0.02762 Eigenvalues --- 0.02901 0.03070 0.03159 0.03213 0.03613 Eigenvalues --- 0.03721 0.03991 0.04209 0.04231 0.04404 Eigenvalues --- 0.04453 0.04478 0.04584 0.04645 0.04664 Eigenvalues --- 0.04687 0.04808 0.04816 0.04857 0.04872 Eigenvalues --- 0.04924 0.05075 0.05138 0.05226 0.05278 Eigenvalues --- 0.05312 0.05366 0.05438 0.05493 0.05732 Eigenvalues --- 0.05893 0.06119 0.06344 0.06480 0.06509 Eigenvalues --- 0.06589 0.06597 0.06717 0.06825 0.06877 Eigenvalues --- 0.06940 0.06976 0.07008 0.07127 0.07137 Eigenvalues --- 0.07194 0.07264 0.07380 0.07972 0.08460 Eigenvalues --- 0.08668 0.08928 0.09191 0.09278 0.09641 Eigenvalues --- 0.10084 0.10189 0.10213 0.10340 0.10355 Eigenvalues --- 0.10448 0.10748 0.10834 0.10841 0.10859 Eigenvalues --- 0.10888 0.10940 0.11108 0.11521 0.12280 Eigenvalues --- 0.12674 0.14162 0.14904 0.15370 0.15646 Eigenvalues --- 0.15707 0.15949 0.15981 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16016 0.16082 0.16156 0.16564 0.16836 Eigenvalues --- 0.17188 0.17480 0.17595 0.18048 0.18266 Eigenvalues --- 0.18892 0.19286 0.19382 0.19475 0.19980 Eigenvalues --- 0.20139 0.20228 0.20574 0.20951 0.21207 Eigenvalues --- 0.21712 0.21765 0.23192 0.24163 0.24639 Eigenvalues --- 0.24811 0.24909 0.24949 0.24983 0.24996 Eigenvalues --- 0.24998 0.25000 0.25000 0.25005 0.25251 Eigenvalues --- 0.25394 0.25428 0.25470 0.25700 0.26031 Eigenvalues --- 0.26252 0.26280 0.26551 0.26745 0.26795 Eigenvalues --- 0.26883 0.27942 0.28216 0.29103 0.29467 Eigenvalues --- 0.29878 0.30264 0.30835 0.31324 0.31362 Eigenvalues --- 0.31452 0.31522 0.31662 0.31749 0.31758 Eigenvalues --- 0.31775 0.31800 0.31820 0.31879 0.31925 Eigenvalues --- 0.31943 0.31968 0.32029 0.32119 0.32158 Eigenvalues --- 0.33925 0.34024 0.34054 0.34083 0.34123 Eigenvalues --- 0.34159 0.34215 0.34224 0.34226 0.34230 Eigenvalues --- 0.34312 0.34383 0.34393 0.34794 0.38526 Eigenvalues --- 0.38765 0.38997 0.39307 0.39709 0.40234 Eigenvalues --- 0.40803 0.41465 0.41612 0.41861 0.41999 Eigenvalues --- 0.42141 0.43001 0.43298 0.43765 0.43955 Eigenvalues --- 0.44056 0.44088 0.44156 0.44296 0.44348 Eigenvalues --- 0.45080 0.45551 0.45716 0.45823 0.46015 Eigenvalues --- 0.46225 0.46796 0.48125 0.51641 0.52523 Eigenvalues --- 0.53717 0.54180 0.54890 0.55615 0.56695 Eigenvalues --- 0.57441 0.57589 0.57634 0.57908 0.58106 Eigenvalues --- 0.58225 0.58291 0.73959 0.94128 0.96259 Eigenvalues --- 0.97605 1.34173 8.83226 RFO step: Lambda=-1.54604498D-02 EMin= 2.30030448D-03 Quartic linear search produced a step of -0.56607. Iteration 1 RMS(Cart)= 0.20622527 RMS(Int)= 0.00611563 Iteration 2 RMS(Cart)= 0.01768431 RMS(Int)= 0.00019484 Iteration 3 RMS(Cart)= 0.00009662 RMS(Int)= 0.00019283 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00019283 ITry= 1 IFail=0 DXMaxC= 1.01D+00 DCOld= 1.00D+10 DXMaxT= 5.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53358 -0.00043 -0.00271 0.00596 0.00340 2.53698 R2 2.59377 -0.01019 -0.00913 0.00640 -0.00253 2.59124 R3 2.85484 -0.00342 -0.00833 -0.01912 -0.02740 2.82744 R4 6.42851 0.00210 -0.06434 -0.00008 -0.06451 6.36401 R5 2.99689 -0.01562 -0.01361 -0.03124 -0.04497 2.95192 R6 2.06089 -0.00415 -0.00785 -0.00384 -0.01169 2.04920 R7 2.71927 -0.00374 0.00775 0.01260 0.02054 2.73980 R8 2.68918 -0.00192 0.01425 -0.00390 0.01035 2.69953 R9 2.90251 0.00617 0.00935 -0.00698 0.00207 2.90457 R10 2.07227 -0.00295 -0.00601 -0.00415 -0.01016 2.06211 R11 2.65936 0.00747 0.00971 0.00153 0.01124 2.67059 R12 2.84344 0.00604 0.00862 0.00285 0.01141 2.85485 R13 2.07666 -0.00182 -0.00390 -0.00485 -0.00875 2.06791 R14 2.67961 0.00733 0.00944 0.00931 0.01875 2.69836 R15 2.05139 -0.00153 -0.00495 -0.00069 -0.00564 2.04575 R16 2.73690 -0.00573 0.00604 -0.01333 -0.00729 2.72961 R17 1.83411 0.00180 0.00588 -0.00086 0.00502 1.83913 R18 1.81886 0.00725 0.00921 0.00667 0.01588 1.83474 R19 2.47407 0.01416 0.00728 0.04105 0.04833 2.52240 R20 2.32375 -0.00733 -0.00755 0.03039 0.02299 2.34674 R21 5.94652 0.00942 -0.05616 0.02759 -0.02879 5.91773 R22 2.74181 0.00181 0.00120 -0.00805 -0.00685 2.73496 R23 4.38622 0.01935 -0.02817 0.02190 -0.00596 4.38026 R24 2.05762 -0.00038 -0.00040 -0.00082 -0.00122 2.05640 R25 2.05689 0.00195 0.00499 0.00104 0.00603 2.06292 R26 2.05605 0.00284 0.00716 0.00222 0.00938 2.06543 R27 2.90292 -0.01232 -0.01810 0.00224 -0.01584 2.88708 R28 2.08367 -0.00182 -0.00397 -0.00434 -0.00831 2.07535 R29 2.72256 -0.00887 0.00033 -0.00736 -0.00702 2.71554 R30 2.92215 -0.00805 -0.01491 0.00268 -0.01223 2.90992 R31 2.90218 -0.00062 0.00117 -0.01042 -0.00922 2.89296 R32 2.07908 -0.00083 -0.00223 -0.00675 -0.00898 2.07010 R33 2.70625 0.00013 0.00439 0.00537 0.00976 2.71601 R34 2.62428 -0.00460 0.00470 -0.00010 0.00459 2.62887 R35 2.93939 0.00490 0.00605 -0.00159 0.00444 2.94383 R36 2.08191 -0.00168 -0.00430 -0.00434 -0.00863 2.07327 R37 2.66967 0.00485 0.00711 0.00268 0.00979 2.67945 R38 2.92119 0.00640 0.00513 0.00152 0.00662 2.92781 R39 2.08336 -0.00213 -0.00612 -0.00337 -0.00949 2.07387 R40 2.67664 0.00131 0.00414 0.00092 0.00506 2.68170 R41 2.05993 0.00208 -0.00490 0.00623 0.00133 2.06126 R42 2.72938 -0.01037 -0.00908 -0.00633 -0.01541 2.71397 R43 1.81559 0.00864 0.01004 0.00390 0.01394 1.82953 R44 1.81937 0.00772 0.01011 0.00606 0.01618 1.83555 R45 2.50934 0.00086 -0.00251 0.00052 -0.00199 2.50735 R46 2.31085 -0.00171 -0.00131 -0.00541 -0.00672 2.30413 R47 2.73183 -0.00004 0.00316 0.00320 0.00636 2.73819 R48 2.95594 -0.01022 -0.01092 -0.02057 -0.03153 2.92441 R49 2.07320 -0.00257 -0.00634 -0.00450 -0.01084 2.06237 R50 2.69748 -0.00146 -0.00388 -0.00017 -0.00407 2.69341 R51 2.91330 -0.00405 -0.00908 -0.00367 -0.01274 2.90055 R52 2.92161 0.00298 0.00204 0.00346 0.00552 2.92713 R53 2.06197 0.00032 -0.00805 -0.00067 -0.00872 2.05325 R54 2.69355 0.00297 0.00711 0.00829 0.01538 2.70893 R55 2.65110 0.00001 0.00236 -0.00094 0.00142 2.65253 R56 2.90629 0.00140 -0.00046 -0.00235 -0.00277 2.90352 R57 2.08166 -0.00216 -0.00497 -0.00414 -0.00911 2.07254 R58 2.67557 0.00178 0.00264 0.00205 0.00469 2.68026 R59 2.96183 -0.00494 -0.00614 -0.00302 -0.00916 2.95267 R60 2.07364 -0.00079 -0.00393 -0.00535 -0.00928 2.06436 R61 2.66241 0.00242 0.00516 0.00269 0.00785 2.67026 R62 2.07068 -0.00320 -0.00721 -0.00444 -0.01164 2.05903 R63 2.72108 -0.00568 -0.00264 -0.00457 -0.00721 2.71387 R64 1.82081 0.00770 0.00978 0.00643 0.01621 1.83702 R65 1.82198 0.00715 0.00988 0.00553 0.01540 1.83739 R66 2.52429 0.00975 0.01699 0.00119 0.01819 2.54247 R67 2.27659 0.01846 0.01192 0.00082 0.01275 2.28934 R68 2.70805 0.00613 0.01407 0.00663 0.02070 2.72875 R69 2.05793 0.00113 -0.00008 0.00162 0.00154 2.05947 R70 2.06000 0.00080 0.00013 -0.00001 0.00013 2.06013 R71 2.06300 0.00017 0.00089 -0.00038 0.00051 2.06351 R72 2.92958 -0.01322 -0.01348 -0.01860 -0.03211 2.89748 R73 2.08859 -0.00230 -0.00409 -0.00492 -0.00901 2.07958 R74 2.70765 -0.00187 -0.00305 -0.00081 -0.00386 2.70379 R75 2.91733 -0.00904 -0.01090 -0.00840 -0.01930 2.89803 R76 2.91597 0.00022 -0.00186 -0.00191 -0.00373 2.91223 R77 2.07262 -0.00147 -0.00374 -0.00393 -0.00767 2.06495 R78 2.68394 0.00329 0.00700 0.00790 0.01492 2.69886 R79 2.65817 0.00335 0.00432 0.00475 0.00908 2.66724 R80 2.91621 0.00068 -0.00181 -0.00124 -0.00304 2.91317 R81 2.07731 -0.00250 -0.00614 -0.00356 -0.00970 2.06761 R82 2.65771 0.00150 0.00377 0.00144 0.00521 2.66291 R83 2.92055 -0.00023 0.00303 -0.00957 -0.00655 2.91400 R84 2.07837 -0.00163 -0.00454 -0.00317 -0.00772 2.07065 R85 2.66110 0.00086 0.00331 0.00199 0.00529 2.66640 R86 2.07537 -0.00199 -0.00518 -0.00349 -0.00867 2.06670 R87 1.81816 0.00678 0.00901 0.00615 0.01516 1.83333 R88 1.82214 0.00744 0.00983 0.00610 0.01592 1.83807 R89 1.82143 0.00613 0.00871 0.00549 0.01419 1.83563 R90 2.52044 0.01270 0.01302 0.00287 0.01589 2.53633 R91 2.27739 0.01605 0.00983 0.00150 0.01133 2.28873 R92 2.70077 0.00628 0.01115 0.00683 0.01798 2.71875 R93 2.06034 0.00007 -0.00001 -0.00036 -0.00037 2.05997 R94 2.05893 0.00082 0.00087 -0.00057 0.00030 2.05922 R95 2.06815 0.00062 0.00101 -0.00013 0.00088 2.06903 R96 2.06426 -0.00011 -0.00036 -0.00052 -0.00088 2.06339 R97 2.06378 0.00024 0.00067 -0.00010 0.00057 2.06435 R98 2.05717 -0.00021 -0.00085 -0.00029 -0.00115 2.05603 A1 2.12190 0.00673 0.00651 -0.00780 -0.00133 2.12058 A2 2.13238 0.00029 0.00331 -0.01285 -0.00943 2.12295 A3 2.50017 -0.00191 -0.01780 0.01025 -0.00811 2.49206 A4 2.02541 -0.00673 -0.00853 0.01988 0.01156 2.03697 A5 1.14342 -0.00859 -0.00642 0.00282 -0.00338 1.14003 A6 1.92300 -0.00030 0.02221 -0.02010 0.00256 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-1.10602 D125 1.00173 0.00019 -0.00058 0.00157 0.00099 1.00271 D126 3.08467 0.00020 -0.00082 0.00337 0.00255 3.08722 D127 -2.55969 0.00208 -0.01337 -0.04191 -0.05528 -2.61498 D128 1.61134 -0.00058 -0.01153 -0.04832 -0.05996 1.55138 D129 -0.49296 -0.00126 -0.00387 -0.05100 -0.05492 -0.54787 D130 1.62325 0.00197 -0.00849 -0.03448 -0.04287 1.58038 D131 -0.48890 -0.00069 -0.00666 -0.04089 -0.04754 -0.53645 D132 -2.59320 -0.00137 0.00101 -0.04356 -0.04250 -2.63570 D133 -0.57901 0.00339 -0.01381 -0.03144 -0.04528 -0.62429 D134 -2.69117 0.00073 -0.01198 -0.03785 -0.04996 -2.74112 D135 1.48772 0.00005 -0.00431 -0.04053 -0.04491 1.44281 D136 1.23605 0.00145 0.00308 0.02875 0.03171 1.26777 D137 -0.83222 -0.00025 0.00217 0.02634 0.02838 -0.80385 D138 -2.84821 -0.00602 0.00459 0.00392 0.00843 -2.83977 D139 1.66879 -0.00105 0.00111 -0.02582 -0.02498 1.64381 D140 -1.45273 0.00005 -0.02220 -0.06836 -0.09048 -1.54321 D141 -2.60171 -0.00067 0.00316 -0.01963 -0.01678 -2.61849 D142 0.55995 0.00043 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D160 1.07472 0.00016 0.00163 0.01393 0.01550 1.09022 D161 -3.14149 -0.00061 0.00007 0.02276 0.02274 -3.11875 D162 -1.14343 0.00074 0.00253 0.02559 0.02805 -1.11538 D163 3.12925 0.00042 0.00022 0.01228 0.01250 -3.14144 D164 -1.08696 -0.00035 -0.00134 0.02111 0.01974 -1.06722 D165 0.91110 0.00100 0.00112 0.02393 0.02505 0.93615 D166 -1.05740 0.00071 0.00178 0.01525 0.01704 -1.04036 D167 1.00958 -0.00006 0.00022 0.02408 0.02428 1.03386 D168 3.00764 0.00129 0.00268 0.02691 0.02959 3.03723 D169 1.02312 -0.00114 0.00655 -0.02138 -0.01480 1.00832 D170 3.12737 -0.00169 0.00688 -0.02549 -0.01865 3.10872 D171 -1.09272 -0.00113 0.00567 -0.02199 -0.01632 -1.10904 D172 -2.64550 0.00363 -0.00446 0.04671 0.04220 -2.60331 D173 -0.58855 -0.00182 0.00174 0.01738 0.01905 -0.56950 D174 1.48557 0.00069 0.00449 0.02169 0.02615 1.51172 D175 1.62497 0.00264 -0.00916 0.03248 0.02332 1.64829 D176 -2.60127 -0.00281 -0.00296 0.00315 0.00018 -2.60109 D177 -0.52714 -0.00030 -0.00021 0.00746 0.00727 -0.51987 D178 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D196 -1.07243 -0.00154 -0.00679 -0.00436 -0.01112 -1.08355 D197 3.13146 -0.00161 -0.00501 -0.01475 -0.01967 3.11179 D198 -1.18546 0.00460 -0.00516 0.00549 0.00026 -1.18520 D199 3.06999 -0.00091 -0.01243 -0.00150 -0.01393 3.05607 D200 0.99070 -0.00098 -0.01066 -0.01189 -0.02247 0.96823 D201 1.08871 0.00357 0.00364 0.00621 0.00982 1.09853 D202 -0.93904 -0.00086 0.00593 -0.00229 0.00359 -0.93546 D203 -2.94434 -0.00945 -0.00136 -0.02569 -0.02703 -2.97137 D204 -3.01922 -0.00024 -0.00040 -0.04191 -0.04233 -3.06154 D205 0.08328 0.00055 -0.00065 -0.03986 -0.04055 0.04273 D206 -0.94220 -0.00188 -0.00795 -0.04214 -0.05028 -0.99247 D207 2.16030 -0.00109 -0.00820 -0.04009 -0.04850 2.11180 D208 1.09958 0.00075 -0.00604 -0.03447 -0.04026 1.05932 D209 -2.08111 0.00154 -0.00629 -0.03242 -0.03849 -2.11960 D210 2.89886 0.00046 -0.00224 0.01608 0.01385 2.91271 D211 0.83342 0.00041 -0.00149 0.02007 0.01860 0.85201 D212 -1.16959 0.00024 -0.00128 0.01998 0.01870 -1.15089 D213 0.87680 0.00181 -0.00006 0.01806 0.01803 0.89483 D214 -1.18865 0.00177 0.00069 0.02206 0.02278 -1.16587 D215 3.09153 0.00159 0.00090 0.02196 0.02288 3.11441 D216 -1.26363 0.00017 -0.00184 0.01493 0.01308 -1.25056 D217 2.95410 0.00012 -0.00109 0.01893 0.01782 2.97193 D218 0.95109 -0.00005 -0.00088 0.01883 0.01793 0.96902 D219 -0.98505 -0.00095 0.00447 -0.01075 -0.00618 -0.99123 D220 -3.06696 -0.00026 0.00514 -0.01059 -0.00539 -3.07236 D221 1.11431 -0.00193 0.00028 -0.01792 -0.01767 1.09665 D222 -2.66867 -0.00134 0.00128 -0.01018 -0.00895 -2.67762 D223 -0.56475 -0.00107 0.00079 -0.00987 -0.00910 -0.57384 D224 1.46019 0.00108 0.00419 -0.00101 0.00324 1.46343 D225 -0.90646 0.00121 -0.00182 -0.00727 -0.00908 -0.91554 D226 1.15246 0.00042 -0.00093 -0.00933 -0.01028 1.14218 D227 -3.09807 0.00054 -0.00192 -0.00445 -0.00637 -3.10444 D228 1.15456 0.00056 -0.00201 -0.01206 -0.01407 1.14050 D229 -3.06970 -0.00022 -0.00112 -0.01413 -0.01527 -3.08497 D230 -1.03705 -0.00011 -0.00210 -0.00924 -0.01136 -1.04840 D231 -3.08990 0.00079 -0.00243 -0.01024 -0.01266 -3.10256 D232 -1.03098 0.00000 -0.00155 -0.01230 -0.01386 -1.04484 D233 1.00167 0.00012 -0.00253 -0.00742 -0.00995 0.99173 D234 -1.11739 0.00045 -0.00572 0.01188 0.00619 -1.11120 D235 1.06729 0.00121 -0.00327 0.01632 0.01301 1.08031 D236 3.13546 0.00123 -0.00485 0.01544 0.01059 -3.13713 D237 -1.11519 0.00251 0.00571 0.01529 0.02098 -1.09420 D238 0.99810 -0.00288 0.00145 -0.00205 -0.00067 0.99743 D239 3.10960 -0.00181 -0.00072 0.00102 0.00021 3.10980 D240 3.09875 0.00328 0.00552 0.01631 0.02187 3.12062 D241 -1.07115 -0.00212 0.00127 -0.00103 0.00021 -1.07093 D242 1.04035 -0.00104 -0.00091 0.00204 0.00109 1.04144 D243 1.08486 0.00329 0.00500 0.01315 0.01818 1.10304 D244 -3.08504 -0.00210 0.00074 -0.00419 -0.00347 -3.08852 D245 -0.97354 -0.00102 -0.00143 -0.00112 -0.00260 -0.97614 D246 0.93167 -0.00013 0.00048 -0.00426 -0.00379 0.92789 D247 -1.24274 -0.00011 0.00242 0.00347 0.00590 -1.23684 D248 3.00003 -0.00006 0.00037 0.00087 0.00123 3.00126 D249 0.01541 -0.00029 -0.00114 -0.00395 -0.00506 0.01035 D250 -3.09057 -0.00023 0.00051 -0.00473 -0.00425 -3.09482 D251 3.07362 -0.00012 0.00233 -0.00205 0.00029 3.07391 D252 -1.12946 -0.00009 0.00260 -0.00162 0.00097 -1.12849 D253 1.01584 -0.00040 0.00203 -0.00356 -0.00153 1.01431 Item Value Threshold Converged? Maximum Force 0.026683 0.000450 NO RMS Force 0.004834 0.000300 NO Maximum Displacement 1.005712 0.001800 NO RMS Displacement 0.215149 0.001200 NO Predicted change in Energy=-1.137503D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:05:52 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.500860 0.287013 1.243253 2 6 0 -5.519184 -1.278322 -0.321256 3 6 0 -6.793451 -1.051088 -1.195743 4 6 0 -8.025609 -0.775758 -0.319128 5 6 0 -7.704559 0.337054 0.650846 6 1 0 -6.985168 -1.977674 -1.739295 7 1 0 -8.828538 -0.486669 -1.004118 8 1 0 -8.373202 1.170938 0.822599 9 1 0 -5.336026 -2.339159 -0.190937 10 8 0 -5.638343 -0.756645 1.026220 11 8 0 -4.346302 -0.641580 -0.830768 12 8 0 -6.634309 -0.045497 -2.175867 13 1 0 -6.253952 0.757759 -1.779288 14 8 0 -8.324472 -1.988907 0.372159 15 1 0 -9.213487 -1.921466 0.756546 16 6 0 -6.077721 1.311244 2.248521 17 8 0 -7.115642 1.750116 2.963918 18 8 0 -4.917783 1.729733 2.395444 19 6 0 -6.865735 2.846158 3.875433 20 1 0 -7.822165 3.044227 4.355215 21 1 0 -6.115516 2.555998 4.613456 22 1 0 -6.520583 3.723225 3.322057 23 6 0 -2.810306 0.163242 -2.461095 24 6 0 -1.447662 -1.206865 -0.937807 25 6 0 -1.682339 -2.340132 -1.939928 26 6 0 -3.176734 -2.281756 -2.375980 27 6 0 -3.859362 -0.907088 -2.164492 28 1 0 -2.463587 0.009404 -3.491740 29 1 0 -1.503371 -3.288080 -1.417381 30 1 0 -3.158332 -2.430513 -3.463142 31 1 0 -4.688897 -0.837921 -2.869383 32 1 0 -2.153219 -1.413330 -0.125668 33 8 0 -1.703205 0.068174 -1.549908 34 8 0 -0.238415 -1.070700 -0.263683 35 8 0 -0.922321 -2.236574 -3.132449 36 1 0 -0.017037 -2.537664 -2.967801 37 8 0 -3.982091 -3.263903 -1.743037 38 1 0 -3.743320 -4.137376 -2.094481 39 6 0 -3.257205 1.635037 -2.388402 40 8 0 -2.270037 2.411371 -2.816523 41 8 0 -4.335685 2.049125 -1.998418 42 6 0 1.788213 0.101741 0.133973 43 6 0 3.731783 -1.241547 0.285586 44 6 0 3.358676 -1.674605 -1.154056 45 6 0 1.863838 -2.022024 -1.228370 46 6 0 1.012348 -0.755061 -0.894995 47 1 0 2.431329 0.786675 -0.421301 48 1 0 3.941852 -2.572880 -1.390383 49 1 0 1.676549 -2.339156 -2.256823 50 1 0 0.845295 -0.160791 -1.792854 51 1 0 4.057888 -2.092531 0.877225 52 8 0 2.591834 -0.717645 0.979109 53 8 0 4.762085 -0.294588 0.176066 54 8 0 3.565810 -0.644446 -2.106703 55 1 0 4.502936 -0.392257 -2.050180 56 8 0 1.535167 -3.135318 -0.422619 57 1 0 1.665713 -2.877477 0.505741 58 6 0 0.820713 1.006205 0.909746 59 8 0 0.302056 0.636910 2.094976 60 8 0 0.563419 2.098031 0.452185 61 6 0 0.419074 -0.684539 2.665227 62 1 0 0.288669 -1.451360 1.901879 63 1 0 1.381559 -0.797974 3.164462 64 1 0 -0.387795 -0.751349 3.397949 65 6 0 7.069921 -0.655817 0.928832 66 6 0 7.697070 1.418543 -0.065167 67 6 0 6.377630 2.081903 0.375270 68 6 0 5.773163 1.352225 1.591274 69 6 0 5.664958 -0.155019 1.284115 70 1 0 7.718663 -0.395898 1.778892 71 1 0 5.671162 1.999249 -0.456112 72 1 0 6.442793 1.475528 2.449784 73 1 0 5.266152 -0.673002 2.160880 74 1 0 7.995730 1.785192 -1.050266 75 8 0 7.551020 0.009053 -0.243190 76 8 0 8.653919 1.734729 0.923084 77 1 0 9.539459 1.723589 0.526984 78 8 0 6.564377 3.464110 0.576118 79 1 0 7.194165 3.564941 1.310470 80 8 0 4.537614 1.898449 1.998671 81 1 0 3.958314 1.922417 1.219311 82 6 0 7.186411 -2.168354 0.704098 83 8 0 8.405714 -2.683708 0.482463 84 8 0 6.224851 -2.902683 0.759146 85 6 0 9.618657 -1.910544 0.453372 86 1 0 10.417569 -2.640497 0.322223 87 1 0 9.607215 -1.206313 -0.378109 88 1 0 9.771974 -1.376061 1.396553 89 6 0 -2.515558 3.839275 -2.835847 90 1 0 -3.322562 4.066936 -3.535243 91 1 0 -2.787130 4.189900 -1.837514 92 1 0 -1.578852 4.288761 -3.158792 93 19 0 -3.278772 1.184081 0.849891 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1088831 0.0220885 0.0209275 Leave Link 202 at Thu Oct 23 03:05:52 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8751.1627443729 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 03:05:52 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.86D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 736 748 748 760 772 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 03:05:55 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:05:55 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.003845 -0.027241 0.016486 Rot= 0.999994 -0.003097 0.000025 -0.001600 Ang= -0.40 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.80941939892 Leave Link 401 at Thu Oct 23 03:06:13 2014, MaxMem= 1048576000 cpu: 141.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.87121611957 DIIS: error= 3.75D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.87121611957 IErMin= 1 ErrMin= 3.75D-03 ErrMax= 3.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-02 BMatP= 8.55D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.75D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.870 Goal= None Shift= 0.000 GapD= 0.870 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.62D-04 MaxDP=2.75D-02 OVMax= 4.17D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.62D-04 CP: 9.99D-01 E= -3496.02679013879 Delta-E= -0.155574019211 Rises=F Damp=F DIIS: error= 7.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.02679013879 IErMin= 2 ErrMin= 7.93D-04 ErrMax= 7.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-03 BMatP= 8.55D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.93D-03 Coeff-Com: -0.312D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.310D-01 0.103D+01 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.41D-04 MaxDP=1.12D-02 DE=-1.56D-01 OVMax= 1.64D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.39D-04 CP: 9.98D-01 1.05D+00 E= -3496.02498813982 Delta-E= 0.001801998966 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.02679013879 IErMin= 2 ErrMin= 7.93D-04 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-03 BMatP= 2.67D-03 IDIUse=3 WtCom= 2.11D-01 WtEn= 7.89D-01 Coeff-Com: -0.474D-01 0.653D+00 0.395D+00 Coeff-En: 0.000D+00 0.625D+00 0.375D+00 Coeff: -0.100D-01 0.631D+00 0.379D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=8.62D-05 MaxDP=7.86D-03 DE= 1.80D-03 OVMax= 1.35D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.36D-05 CP: 9.98D-01 1.07D+00 4.37D-01 E= -3496.02972659304 Delta-E= -0.004738453215 Rises=F Damp=F DIIS: error= 3.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.02972659304 IErMin= 4 ErrMin= 3.16D-04 ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-04 BMatP= 2.67D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 Coeff-Com: -0.212D-01 0.240D+00 0.203D+00 0.578D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.211D-01 0.239D+00 0.203D+00 0.579D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=2.36D-03 DE=-4.74D-03 OVMax= 3.62D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.54D-05 CP: 9.98D-01 1.08D+00 4.71D-01 6.87D-01 E= -3496.02984209306 Delta-E= -0.000115500021 Rises=F Damp=F DIIS: error= 1.90D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.02984209306 IErMin= 5 ErrMin= 1.90D-04 ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-05 BMatP= 1.93D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: -0.660D-02 0.594D-01 0.756D-01 0.394D+00 0.477D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.235D+00 0.765D+00 Coeff: -0.659D-02 0.593D-01 0.755D-01 0.394D+00 0.478D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=8.12D-06 MaxDP=9.68D-04 DE=-1.16D-04 OVMax= 1.41D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.32D-06 CP: 9.98D-01 1.08D+00 4.76D-01 7.94D-01 6.24D-01 E= -3496.02988766800 Delta-E= -0.000045574945 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.02988766800 IErMin= 6 ErrMin= 2.31D-05 ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-06 BMatP= 5.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.359D-02 0.159D-01 0.130D+00 0.226D+00 0.626D+00 Coeff: -0.104D-02 0.359D-02 0.159D-01 0.130D+00 0.226D+00 0.626D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=1.77D-04 DE=-4.56D-05 OVMax= 2.53D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 9.98D-01 1.08D+00 4.80D-01 8.07D-01 6.55D-01 CP: 7.44D-01 E= -3496.02988920080 Delta-E= -0.000001532795 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.02988920080 IErMin= 7 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-07 BMatP= 2.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-03-0.666D-02-0.141D-02 0.211D-01 0.655D-01 0.365D+00 Coeff-Com: 0.556D+00 Coeff: 0.309D-03-0.666D-02-0.141D-02 0.211D-01 0.655D-01 0.365D+00 Coeff: 0.556D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=8.71D-07 MaxDP=8.67D-05 DE=-1.53D-06 OVMax= 2.00D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.58D-07 CP: 9.98D-01 1.08D+00 4.80D-01 8.10D-01 6.71D-01 CP: 8.08D-01 6.52D-01 E= -3496.02988956834 Delta-E= -0.000000367547 Rises=F Damp=F DIIS: error= 4.37D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.02988956834 IErMin= 8 ErrMin= 4.37D-06 ErrMax= 4.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-08 BMatP= 4.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-03-0.444D-02-0.234D-02 0.116D-02 0.192D-01 0.166D+00 Coeff-Com: 0.337D+00 0.483D+00 Coeff: 0.286D-03-0.444D-02-0.234D-02 0.116D-02 0.192D-01 0.166D+00 Coeff: 0.337D+00 0.483D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=3.13D-07 MaxDP=3.57D-05 DE=-3.68D-07 OVMax= 8.80D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.26D-07 CP: 9.98D-01 1.08D+00 4.80D-01 8.11D-01 6.71D-01 CP: 8.22D-01 7.09D-01 6.82D-01 E= -3496.02988961822 Delta-E= -0.000000049880 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.02988961822 IErMin= 9 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-09 BMatP= 6.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.861D-04-0.102D-02-0.926D-03-0.313D-02-0.221D-02 0.184D-01 Coeff-Com: 0.716D-01 0.256D+00 0.661D+00 Coeff: 0.861D-04-0.102D-02-0.926D-03-0.313D-02-0.221D-02 0.184D-01 Coeff: 0.716D-01 0.256D+00 0.661D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.00D-05 DE=-4.99D-08 OVMax= 2.04D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.64D-08 CP: 9.98D-01 1.08D+00 4.80D-01 8.11D-01 6.72D-01 CP: 8.28D-01 7.21D-01 7.73D-01 8.16D-01 E= -3496.02988962348 Delta-E= -0.000000005253 Rises=F Damp=F DIIS: error= 5.90D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.02988962348 IErMin=10 ErrMin= 5.90D-07 ErrMax= 5.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-10 BMatP= 5.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-04-0.480D-04-0.248D-03-0.193D-02-0.351D-02-0.914D-02 Coeff-Com: 0.150D-02 0.894D-01 0.377D+00 0.547D+00 Coeff: 0.155D-04-0.480D-04-0.248D-03-0.193D-02-0.351D-02-0.914D-02 Coeff: 0.150D-02 0.894D-01 0.377D+00 0.547D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=4.10D-08 MaxDP=4.50D-06 DE=-5.25D-09 OVMax= 5.58D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.74D-08 CP: 9.98D-01 1.08D+00 4.80D-01 8.11D-01 6.72D-01 CP: 8.28D-01 7.27D-01 7.91D-01 8.77D-01 7.03D-01 E= -3496.02988962370 Delta-E= -0.000000000218 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.02988962370 IErMin=11 ErrMin= 2.29D-07 ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 9.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-05 0.115D-03-0.155D-04-0.691D-03-0.172D-02-0.787D-02 Coeff-Com: -0.894D-02 0.163D-01 0.128D+00 0.319D+00 0.556D+00 Coeff: -0.283D-05 0.115D-03-0.155D-04-0.691D-03-0.172D-02-0.787D-02 Coeff: -0.894D-02 0.163D-01 0.128D+00 0.319D+00 0.556D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=1.57D-06 DE=-2.18D-10 OVMax= 2.31D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.93D-09 CP: 9.98D-01 1.08D+00 4.80D-01 8.11D-01 6.73D-01 CP: 8.29D-01 7.28D-01 7.96D-01 8.95D-01 7.50D-01 CP: 6.51D-01 E= -3496.02988962398 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.02988962398 IErMin=12 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-05 0.768D-04 0.189D-04-0.210D-03-0.658D-03-0.378D-02 Coeff-Com: -0.564D-02-0.585D-03 0.348D-01 0.131D+00 0.341D+00 0.505D+00 Coeff: -0.352D-05 0.768D-04 0.189D-04-0.210D-03-0.658D-03-0.378D-02 Coeff: -0.564D-02-0.585D-03 0.348D-01 0.131D+00 0.341D+00 0.505D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=6.02D-09 MaxDP=6.22D-07 DE=-2.80D-10 OVMax= 1.54D-06 SCF Done: E(RB3LYP) = -3496.02988962 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0075 KE= 3.470157580931D+03 PE=-2.567521624676D+04 EE= 9.957866031827D+03 Leave Link 502 at Thu Oct 23 03:11:14 2014, MaxMem= 1048576000 cpu: 2398.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:11:15 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 03:11:15 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 03:12:26 2014, MaxMem= 1048576000 cpu: 565.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.16345917D+00 6.24862318D-01 3.31362136D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012800240 -0.001009176 0.004830830 2 6 -0.003990452 -0.001726609 0.002487585 3 6 0.003819099 -0.000235307 0.000521997 4 6 -0.002030570 0.000611825 0.000593450 5 6 0.003889883 -0.000287532 -0.004951057 6 1 0.000664022 -0.000534946 -0.001543633 7 1 -0.001987333 0.000036258 0.000391974 8 1 -0.001421700 -0.001045309 0.001768933 9 1 0.000113289 -0.000817975 0.002200179 10 8 0.011901853 0.008356252 -0.006089423 11 8 0.001186773 -0.002281255 0.001907630 12 8 -0.002447396 0.002147091 0.000867666 13 1 0.002175434 -0.000282357 -0.000572370 14 8 -0.000258479 -0.000433618 -0.002170942 15 1 0.001379919 0.000818685 0.000202493 16 6 0.010697911 0.007665564 0.008643093 17 8 0.005988499 -0.001109672 -0.006013924 18 8 -0.036517990 -0.005167142 0.011496943 19 6 0.001585986 0.000741403 0.000708298 20 1 -0.000503775 -0.000367410 -0.000254583 21 1 0.000111375 -0.000177109 -0.000176411 22 1 -0.000001374 -0.000285274 0.000082218 23 6 0.002336222 -0.001880824 -0.002499465 24 6 0.002421049 0.003381576 -0.004488007 25 6 0.002011872 -0.000339902 0.000098647 26 6 -0.001240847 -0.002607912 0.000189530 27 6 -0.003460962 0.001413013 -0.002160315 28 1 0.002984361 -0.002524519 0.000506264 29 1 0.000802664 -0.001085632 -0.000317057 30 1 0.000011906 -0.000714814 -0.000840194 31 1 -0.001184575 0.002907454 0.000833264 32 1 -0.002505014 0.003249103 0.001816533 33 8 -0.003465602 0.003838200 0.006995318 34 8 0.000527192 -0.010855079 0.000017926 35 8 -0.000261419 0.002458034 -0.000088867 36 1 -0.000165350 -0.000984873 0.000710504 37 8 -0.000031099 0.000643723 0.000779714 38 1 -0.000046100 0.001086799 0.000309628 39 6 -0.001005186 -0.003023161 -0.003276100 40 8 0.000438570 0.002044741 -0.001968035 41 8 -0.002417643 -0.001359887 0.004660509 42 6 -0.002593919 0.003626356 -0.002419602 43 6 -0.000331719 0.001840836 -0.000960877 44 6 -0.000132395 -0.000752512 0.001492703 45 6 -0.001330436 0.000251700 0.001248655 46 6 0.001012121 0.002063296 -0.002384319 47 1 0.000070643 0.000532651 -0.000487848 48 1 0.000697043 -0.000074461 -0.001321916 49 1 -0.000466433 -0.000142177 -0.001630608 50 1 -0.001436643 0.000591812 -0.000898193 51 1 0.000618786 -0.001516360 0.001176780 52 8 0.001212845 -0.001664661 0.000305525 53 8 0.000059006 -0.002760927 -0.001153430 54 8 0.001731605 -0.001731843 -0.001696779 55 1 -0.000865887 0.001040042 0.001566182 56 8 -0.000448320 -0.000538509 0.001097773 57 1 -0.000474259 0.000099469 -0.000949902 58 6 0.011719180 -0.001062234 0.004253885 59 8 -0.006680596 0.001064731 -0.001212014 60 8 -0.007669353 -0.000622496 0.000772066 61 6 0.001448049 -0.000858910 0.001269199 62 1 -0.000252688 0.000702749 0.001345085 63 1 -0.000051842 0.000550597 -0.000111081 64 1 -0.000055638 0.000891410 0.000197205 65 6 0.001520592 0.000466365 0.000833210 66 6 -0.001406769 -0.001102237 0.001286132 67 6 0.000591501 0.001725248 -0.000616663 68 6 -0.001793763 0.000638166 0.000455670 69 6 -0.000403403 0.002610517 0.000466722 70 1 0.000870936 -0.000908111 0.000670859 71 1 -0.000243955 -0.000623417 -0.000836528 72 1 0.000101946 0.000194559 0.000767624 73 1 0.000664852 -0.000955621 0.000350743 74 1 0.001051423 0.000935210 -0.000132260 75 8 -0.000015401 0.002101643 -0.000472371 76 8 0.000777762 -0.000401036 -0.000822475 77 1 -0.000718091 -0.000825649 0.000459896 78 8 -0.001090238 -0.000048440 0.001329924 79 1 0.000517518 -0.000316515 -0.001524021 80 8 0.000003566 -0.000229295 -0.000972648 81 1 0.000461082 0.000270528 0.000862359 82 6 0.001174762 0.005351881 -0.000532364 83 8 -0.001458711 -0.003449293 -0.001153057 84 8 -0.000210005 -0.002191471 -0.000121217 85 6 -0.000623448 0.000495668 0.000298123 86 1 -0.000419909 -0.000618224 0.000216550 87 1 0.000064598 -0.000167601 -0.000090693 88 1 -0.000405349 0.000230317 0.000055234 89 6 -0.000523994 -0.000664189 0.001010266 90 1 -0.000054840 -0.000007313 -0.000182480 91 1 0.000226861 0.000063624 -0.000006010 92 1 0.000293431 -0.000431994 -0.000245374 93 19 0.027963131 -0.003936308 -0.017064381 ------------------------------------------------------------------- Cartesian Forces: Max 0.036517990 RMS 0.003942796 Leave Link 716 at Thu Oct 23 03:12:26 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023906020 RMS 0.002689229 Search for a local minimum. Step number 13 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26892D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -1.41D-02 DEPred=-1.14D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-01 DXNew= 8.6485D-01 1.9386D+00 Trust test= 1.24D+00 RLast= 6.46D-01 DXMaxT set to 8.65D-01 ITU= 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00298 0.00318 0.00346 0.00367 Eigenvalues --- 0.00450 0.00491 0.00495 0.00570 0.00729 Eigenvalues --- 0.00776 0.00825 0.00831 0.01039 0.01098 Eigenvalues --- 0.01319 0.01361 0.01364 0.01398 0.01459 Eigenvalues --- 0.01493 0.01538 0.01553 0.01564 0.01568 Eigenvalues --- 0.01572 0.01580 0.01584 0.01585 0.01656 Eigenvalues --- 0.01675 0.01695 0.01698 0.01725 0.01728 Eigenvalues --- 0.01993 0.02061 0.02103 0.02188 0.02278 Eigenvalues --- 0.02305 0.02399 0.02495 0.02723 0.02754 Eigenvalues --- 0.02947 0.03066 0.03105 0.03216 0.03658 Eigenvalues --- 0.03763 0.04164 0.04234 0.04385 0.04452 Eigenvalues --- 0.04532 0.04574 0.04605 0.04649 0.04693 Eigenvalues --- 0.04733 0.04811 0.04832 0.04850 0.04927 Eigenvalues --- 0.04954 0.05207 0.05251 0.05297 0.05323 Eigenvalues --- 0.05355 0.05378 0.05499 0.05526 0.05787 Eigenvalues --- 0.05924 0.06153 0.06364 0.06515 0.06563 Eigenvalues --- 0.06567 0.06615 0.06736 0.06848 0.06884 Eigenvalues --- 0.06964 0.07005 0.07022 0.07127 0.07180 Eigenvalues --- 0.07203 0.07271 0.07302 0.07940 0.08370 Eigenvalues --- 0.08565 0.08849 0.09136 0.09162 0.09619 Eigenvalues --- 0.09804 0.10177 0.10234 0.10295 0.10366 Eigenvalues --- 0.10470 0.10690 0.10757 0.10790 0.10797 Eigenvalues --- 0.10816 0.10854 0.11225 0.11530 0.12218 Eigenvalues --- 0.12657 0.14199 0.14708 0.15266 0.15514 Eigenvalues --- 0.15661 0.15839 0.15976 0.15978 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16018 0.16061 0.16199 0.16536 0.16730 Eigenvalues --- 0.17090 0.17420 0.17514 0.18036 0.18201 Eigenvalues --- 0.19133 0.19269 0.19346 0.19444 0.19847 Eigenvalues --- 0.19980 0.20099 0.20488 0.20865 0.21068 Eigenvalues --- 0.21184 0.21564 0.23076 0.24164 0.24644 Eigenvalues --- 0.24786 0.24903 0.24926 0.24974 0.24997 Eigenvalues --- 0.24999 0.25000 0.25002 0.25026 0.25198 Eigenvalues --- 0.25405 0.25417 0.25467 0.25615 0.26090 Eigenvalues --- 0.26228 0.26310 0.26573 0.26749 0.26876 Eigenvalues --- 0.26882 0.28144 0.28761 0.29251 0.29790 Eigenvalues --- 0.30034 0.30773 0.31262 0.31335 0.31439 Eigenvalues --- 0.31449 0.31507 0.31631 0.31750 0.31756 Eigenvalues --- 0.31762 0.31785 0.31813 0.31853 0.31908 Eigenvalues --- 0.31930 0.31944 0.32008 0.32152 0.32214 Eigenvalues --- 0.33944 0.33971 0.34024 0.34055 0.34115 Eigenvalues --- 0.34140 0.34215 0.34224 0.34228 0.34231 Eigenvalues --- 0.34308 0.34382 0.34390 0.34553 0.37446 Eigenvalues --- 0.38929 0.39185 0.39392 0.39814 0.40386 Eigenvalues --- 0.40795 0.41428 0.41701 0.41963 0.42006 Eigenvalues --- 0.42281 0.42698 0.43201 0.43913 0.43959 Eigenvalues --- 0.44059 0.44125 0.44264 0.44289 0.44670 Eigenvalues --- 0.45073 0.45514 0.45662 0.45744 0.46033 Eigenvalues --- 0.46100 0.46270 0.49937 0.51270 0.52324 Eigenvalues --- 0.53866 0.54284 0.55100 0.55736 0.57344 Eigenvalues --- 0.57585 0.57628 0.57840 0.58092 0.58216 Eigenvalues --- 0.58283 0.59462 0.73701 0.94283 0.96272 Eigenvalues --- 0.97869 1.34687 8.75016 RFO step: Lambda=-1.40800775D-02 EMin= 2.21973441D-03 Quartic linear search produced a step of -0.06620. Iteration 1 RMS(Cart)= 0.21192303 RMS(Int)= 0.00536026 Iteration 2 RMS(Cart)= 0.01788441 RMS(Int)= 0.00015081 Iteration 3 RMS(Cart)= 0.00010965 RMS(Int)= 0.00014812 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014812 ITry= 1 IFail=0 DXMaxC= 1.50D+00 DCOld= 1.00D+10 DXMaxT= 8.65D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53698 0.00066 -0.00023 -0.00204 -0.00222 2.53476 R2 2.59124 -0.00310 0.00017 0.00496 0.00513 2.59638 R3 2.82744 -0.00133 0.00181 -0.00255 -0.00079 2.82665 R4 6.36401 0.00777 0.00427 0.05318 0.05749 6.42150 R5 2.95192 -0.00106 0.00298 -0.01168 -0.00878 2.94314 R6 2.04920 0.00108 0.00077 0.00263 0.00340 2.05261 R7 2.73980 -0.00656 -0.00136 -0.00852 -0.01001 2.72979 R8 2.69953 -0.00962 -0.00069 -0.00893 -0.00961 2.68991 R9 2.90457 0.00083 -0.00014 0.00243 0.00242 2.90699 R10 2.06211 0.00111 0.00067 0.00248 0.00315 2.06526 R11 2.67059 0.00110 -0.00074 0.00121 0.00047 2.67106 R12 2.85485 0.00124 -0.00076 -0.00354 -0.00426 2.85059 R13 2.06791 0.00122 0.00058 0.00336 0.00394 2.07186 R14 2.69836 -0.00152 -0.00124 -0.00117 -0.00241 2.69595 R15 2.04575 0.00035 0.00037 0.00144 0.00182 2.04757 R16 2.72961 -0.00509 0.00048 -0.00419 -0.00370 2.72590 R17 1.83913 0.00038 -0.00033 -0.00151 -0.00184 1.83729 R18 1.83474 -0.00113 -0.00105 -0.00034 -0.00139 1.83335 R19 2.52240 -0.00901 -0.00320 -0.02483 -0.02803 2.49437 R20 2.34674 -0.02391 -0.00152 -0.03696 -0.03843 2.30832 R21 5.91773 0.00643 0.00191 0.04248 0.04423 5.96196 R22 2.73496 0.00036 0.00045 0.00752 0.00797 2.74293 R23 4.38026 0.01891 0.00039 0.05533 0.05587 4.43613 R24 2.05640 0.00026 0.00008 0.00020 0.00028 2.05669 R25 2.06292 0.00000 -0.00040 0.00047 0.00007 2.06299 R26 2.06543 -0.00027 -0.00062 -0.00030 -0.00092 2.06451 R27 2.88708 -0.00811 0.00105 -0.00385 -0.00278 2.88430 R28 2.07535 0.00082 0.00055 0.00194 0.00249 2.07785 R29 2.71554 -0.00351 0.00046 0.00153 0.00202 2.71755 R30 2.90992 -0.00235 0.00081 -0.00759 -0.00678 2.90314 R31 2.89296 0.00098 0.00061 0.00497 0.00553 2.89848 R32 2.07010 0.00235 0.00059 0.00662 0.00721 2.07731 R33 2.71601 -0.00092 -0.00065 0.00148 0.00081 2.71682 R34 2.62887 -0.00451 -0.00030 -0.00116 -0.00146 2.62740 R35 2.94383 0.00234 -0.00029 0.00480 0.00450 2.94833 R36 2.07327 0.00092 0.00057 0.00251 0.00308 2.07635 R37 2.67945 -0.00064 -0.00065 -0.00119 -0.00184 2.67761 R38 2.92781 0.00049 -0.00044 0.00125 0.00085 2.92866 R39 2.07387 0.00093 0.00063 0.00287 0.00350 2.07738 R40 2.68170 -0.00067 -0.00033 -0.00369 -0.00402 2.67768 R41 2.06126 0.00055 -0.00009 0.00593 0.00584 2.06710 R42 2.71397 -0.00366 0.00102 0.00406 0.00508 2.71905 R43 1.82953 0.00027 -0.00092 0.00220 0.00127 1.83080 R44 1.83555 -0.00110 -0.00107 -0.00021 -0.00128 1.83427 R45 2.50735 0.00133 0.00013 0.00274 0.00287 2.51022 R46 2.30413 0.00317 0.00044 0.00011 0.00056 2.30469 R47 2.73819 -0.00102 -0.00042 -0.00312 -0.00354 2.73465 R48 2.92441 0.00112 0.00209 0.01232 0.01440 2.93881 R49 2.06237 0.00062 0.00072 0.00155 0.00227 2.06463 R50 2.69341 0.00147 0.00027 0.00422 0.00451 2.69792 R51 2.90055 0.00466 0.00084 -0.00455 -0.00371 2.89684 R52 2.92713 0.00141 -0.00037 -0.00015 -0.00049 2.92664 R53 2.05325 0.00201 0.00058 0.00806 0.00864 2.06189 R54 2.70893 0.00018 -0.00102 -0.00423 -0.00521 2.70372 R55 2.65253 -0.00039 -0.00009 -0.00094 -0.00104 2.65149 R56 2.90352 0.00182 0.00018 0.00693 0.00709 2.91061 R57 2.07254 0.00072 0.00060 0.00173 0.00233 2.07488 R58 2.68026 -0.00029 -0.00031 -0.00067 -0.00098 2.67928 R59 2.95267 -0.00081 0.00061 -0.00040 0.00017 2.95284 R60 2.06436 0.00166 0.00061 0.00441 0.00503 2.06939 R61 2.67026 0.00065 -0.00052 -0.00080 -0.00132 2.66894 R62 2.05903 0.00128 0.00077 0.00237 0.00315 2.06218 R63 2.71387 0.00032 0.00048 -0.00238 -0.00190 2.71197 R64 1.83702 -0.00047 -0.00107 0.00114 0.00007 1.83709 R65 1.83739 -0.00094 -0.00102 0.00001 -0.00101 1.83638 R66 2.54247 0.00282 -0.00120 0.00381 0.00261 2.54508 R67 2.28934 0.00078 -0.00084 0.00497 0.00412 2.29346 R68 2.72875 -0.00002 -0.00137 -0.00228 -0.00365 2.72509 R69 2.05947 -0.00141 -0.00010 -0.00130 -0.00140 2.05807 R70 2.06013 -0.00015 -0.00001 0.00104 0.00104 2.06117 R71 2.06351 0.00012 -0.00003 0.00022 0.00019 2.06370 R72 2.89748 -0.00096 0.00213 -0.01118 -0.00906 2.88842 R73 2.07958 0.00082 0.00060 0.00186 0.00245 2.08203 R74 2.70379 0.00036 0.00026 -0.00011 0.00016 2.70395 R75 2.89803 0.00040 0.00128 -0.00715 -0.00588 2.89216 R76 2.91223 0.00105 0.00025 0.00393 0.00417 2.91641 R77 2.06495 0.00072 0.00051 0.00239 0.00290 2.06785 R78 2.69886 -0.00065 -0.00099 -0.00398 -0.00499 2.69387 R79 2.66724 -0.00048 -0.00060 -0.00026 -0.00086 2.66638 R80 2.91317 0.00120 0.00020 0.00659 0.00678 2.91995 R81 2.06761 0.00084 0.00064 0.00217 0.00281 2.07042 R82 2.66291 -0.00046 -0.00034 -0.00210 -0.00244 2.66047 R83 2.91400 0.00071 0.00043 0.00314 0.00359 2.91759 R84 2.07065 0.00069 0.00051 0.00206 0.00257 2.07322 R85 2.66640 -0.00042 -0.00035 -0.00229 -0.00264 2.66376 R86 2.06670 0.00049 0.00057 0.00127 0.00185 2.06854 R87 1.83333 -0.00083 -0.00100 -0.00003 -0.00103 1.83229 R88 1.83807 -0.00085 -0.00105 0.00026 -0.00079 1.83727 R89 1.83563 -0.00096 -0.00094 -0.00039 -0.00133 1.83430 R90 2.53633 -0.00113 -0.00105 0.00150 0.00045 2.53678 R91 2.28873 0.00149 -0.00075 0.00548 0.00473 2.29346 R92 2.71875 -0.00121 -0.00119 -0.00268 -0.00387 2.71488 R93 2.05997 0.00008 0.00002 0.00037 0.00040 2.06037 R94 2.05922 -0.00004 -0.00002 0.00140 0.00138 2.06060 R95 2.06903 0.00011 -0.00006 0.00098 0.00093 2.06996 R96 2.06339 0.00016 0.00006 0.00047 0.00053 2.06392 R97 2.06435 -0.00004 -0.00004 0.00004 0.00000 2.06436 R98 2.05603 0.00015 0.00008 0.00055 0.00062 2.05665 A1 2.12058 0.00226 0.00009 0.00875 0.00848 2.12905 A2 2.12295 0.00153 0.00062 0.01992 0.02051 2.14346 A3 2.49206 0.00080 0.00054 0.00092 0.00119 2.49325 A4 2.03697 -0.00374 -0.00077 -0.02567 -0.02686 2.01011 A5 1.14003 -0.00362 0.00022 -0.04594 -0.04570 1.09434 A6 1.92556 0.00255 -0.00017 0.00587 0.00565 1.93121 A7 1.98330 0.00485 -0.00026 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-1.16587 0.00052 -0.00151 0.02783 0.02632 -1.13955 D215 3.11441 0.00042 -0.00151 0.02432 0.02279 3.13721 D216 -1.25056 0.00080 -0.00087 0.02956 0.02870 -1.22186 D217 2.97193 0.00071 -0.00118 0.03208 0.03093 3.00285 D218 0.96902 0.00060 -0.00119 0.02857 0.02740 0.99642 D219 -0.99123 -0.00140 0.00041 -0.02967 -0.02928 -1.02051 D220 -3.07236 -0.00102 0.00036 -0.03097 -0.03060 -3.10296 D221 1.09665 -0.00005 0.00117 -0.02760 -0.02643 1.07022 D222 -2.67762 -0.00054 0.00059 -0.02385 -0.02332 -2.70094 D223 -0.57384 -0.00011 0.00060 -0.01876 -0.01817 -0.59202 D224 1.46343 -0.00081 -0.00021 -0.01869 -0.01883 1.44460 D225 -0.91554 0.00108 0.00060 0.00478 0.00543 -0.91011 D226 1.14218 0.00052 0.00068 0.00008 0.00078 1.14296 D227 -3.10444 0.00032 0.00042 -0.00035 0.00010 -3.10434 D228 1.14050 0.00061 0.00093 -0.00213 -0.00119 1.13931 D229 -3.08497 0.00004 0.00101 -0.00683 -0.00584 -3.09081 D230 -1.04840 -0.00016 0.00075 -0.00726 -0.00652 -1.05492 D231 -3.10256 0.00064 0.00084 0.00272 0.00358 -3.09897 D232 -1.04484 0.00008 0.00092 -0.00198 -0.00107 -1.04591 D233 0.99173 -0.00012 0.00066 -0.00241 -0.00175 0.98998 D234 -1.11120 0.00071 -0.00041 0.03716 0.03679 -1.07442 D235 1.08031 0.00074 -0.00086 0.03477 0.03387 1.11418 D236 -3.13713 0.00098 -0.00070 0.03895 0.03824 -3.09889 D237 -1.09420 0.00085 -0.00139 -0.00234 -0.00379 -1.09799 D238 0.99743 -0.00100 0.00004 -0.01856 -0.01850 0.97893 D239 3.10980 -0.00062 -0.00001 -0.01416 -0.01422 3.09559 D240 3.12062 0.00106 -0.00145 0.00030 -0.00118 3.11944 D241 -1.07093 -0.00078 -0.00001 -0.01592 -0.01589 -1.08683 D242 1.04144 -0.00040 -0.00007 -0.01153 -0.01161 1.02983 D243 1.10304 0.00114 -0.00120 0.00208 0.00084 1.10388 D244 -3.08852 -0.00070 0.00023 -0.01414 -0.01387 -3.10239 D245 -0.97614 -0.00032 0.00017 -0.00974 -0.00959 -0.98573 D246 0.92789 -0.00009 0.00025 -0.00277 -0.00253 0.92536 D247 -1.23684 -0.00023 -0.00039 -0.00423 -0.00460 -1.24144 D248 3.00126 -0.00005 -0.00008 -0.00188 -0.00196 2.99930 D249 0.01035 0.00009 0.00034 -0.00873 -0.00840 0.00195 D250 -3.09482 0.00017 0.00028 -0.00052 -0.00024 -3.09506 D251 3.07391 -0.00056 -0.00002 -0.01557 -0.01559 3.05832 D252 -1.12849 -0.00059 -0.00006 -0.01546 -0.01553 -1.14402 D253 1.01431 -0.00040 0.00010 -0.01577 -0.01567 0.99864 Item Value Threshold Converged? Maximum Force 0.023906 0.000450 NO RMS Force 0.002689 0.000300 NO Maximum Displacement 1.498434 0.001800 NO RMS Displacement 0.218320 0.001200 NO Predicted change in Energy=-9.847440D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:12:27 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.600827 0.348850 1.131658 2 6 0 -5.506436 -1.240235 -0.327631 3 6 0 -6.710482 -1.037222 -1.294419 4 6 0 -8.005319 -0.771133 -0.507655 5 6 0 -7.761788 0.360215 0.459926 6 1 0 -6.851908 -1.971047 -1.844307 7 1 0 -8.780217 -0.507876 -1.237229 8 1 0 -8.466329 1.173704 0.585966 9 1 0 -5.333577 -2.297400 -0.147812 10 8 0 -5.685232 -0.665052 0.985346 11 8 0 -4.324603 -0.599401 -0.795377 12 8 0 -6.476097 -0.043014 -2.271404 13 1 0 -6.097563 0.753671 -1.862409 14 8 0 -8.315078 -1.982296 0.179671 15 1 0 -9.217121 -1.918994 0.531139 16 6 0 -6.227877 1.404629 2.123449 17 8 0 -7.287623 1.881351 2.749535 18 8 0 -5.092757 1.805231 2.331071 19 6 0 -7.065507 2.996244 3.652046 20 1 0 -8.048028 3.226871 4.059444 21 1 0 -6.372732 2.700868 4.442363 22 1 0 -6.660518 3.847605 3.100046 23 6 0 -2.731372 0.110444 -2.395130 24 6 0 -1.467554 -1.231034 -0.782868 25 6 0 -1.676768 -2.365842 -1.793319 26 6 0 -3.161957 -2.312063 -2.268191 27 6 0 -3.821591 -0.918729 -2.109065 28 1 0 -2.312262 -0.105978 -3.388365 29 1 0 -1.503505 -3.316124 -1.269666 30 1 0 -3.119025 -2.491632 -3.351877 31 1 0 -4.641074 -0.831840 -2.828391 32 1 0 -2.210111 -1.413956 0.006775 33 8 0 -1.695262 0.047395 -1.399871 34 8 0 -0.269093 -1.138596 -0.084116 35 8 0 -0.887387 -2.251577 -2.964438 36 1 0 0.009241 -2.565674 -2.774672 37 8 0 -3.992703 -3.261058 -1.622389 38 1 0 -3.756640 -4.147556 -1.939503 39 6 0 -3.182413 1.579013 -2.399318 40 8 0 -2.202380 2.341439 -2.871296 41 8 0 -4.247720 2.003889 -1.984593 42 6 0 1.790499 0.063768 0.276503 43 6 0 3.730691 -1.296814 0.329889 44 6 0 3.299879 -1.710584 -1.098991 45 6 0 1.796992 -2.046923 -1.121801 46 6 0 0.964678 -0.782795 -0.733368 47 1 0 2.407920 0.745371 -0.313318 48 1 0 3.873932 -2.604177 -1.377393 49 1 0 1.568620 -2.346252 -2.150117 50 1 0 0.757894 -0.171452 -1.613336 51 1 0 4.078949 -2.160273 0.898805 52 8 0 2.626393 -0.774401 1.074632 53 8 0 4.757102 -0.350210 0.191582 54 8 0 3.482696 -0.666697 -2.040837 55 1 0 4.412697 -0.391206 -1.975478 56 8 0 1.484747 -3.168012 -0.321573 57 1 0 1.642695 -2.920328 0.604731 58 6 0 0.897968 0.983943 1.117086 59 8 0 0.465629 0.661697 2.351231 60 8 0 0.532397 2.030524 0.623158 61 6 0 0.739827 -0.582963 3.025888 62 1 0 0.643127 -1.430384 2.348662 63 1 0 1.735268 -0.557506 3.470999 64 1 0 -0.015510 -0.647685 3.811939 65 6 0 7.101831 -0.659648 0.734795 66 6 0 7.589926 1.547927 0.007736 67 6 0 6.274839 2.093124 0.603613 68 6 0 5.777310 1.185136 1.750601 69 6 0 5.717020 -0.276118 1.255825 70 1 0 7.820895 -0.497131 1.553588 71 1 0 5.523930 2.080054 -0.194102 72 1 0 6.495583 1.230035 2.578667 73 1 0 5.409607 -0.923427 2.083288 74 1 0 7.829605 2.066397 -0.925616 75 8 0 7.468080 0.177703 -0.366155 76 8 0 8.593343 1.740209 0.980909 77 1 0 9.456544 1.795519 0.542771 78 8 0 6.417151 3.444609 0.971460 79 1 0 7.109356 3.483968 1.653045 80 8 0 4.551288 1.613163 2.298908 81 1 0 3.920064 1.711783 1.568136 82 6 0 7.197719 -2.123392 0.298247 83 8 0 8.380493 -2.601919 -0.119016 84 8 0 6.243817 -2.870776 0.364743 85 6 0 9.578662 -1.811485 -0.178821 86 1 0 10.361863 -2.511590 -0.470713 87 1 0 9.482591 -1.016719 -0.919186 88 1 0 9.821552 -1.384943 0.800418 89 6 0 -2.441114 3.767925 -2.919095 90 1 0 -3.268135 3.983623 -3.599066 91 1 0 -2.675438 4.148908 -1.922447 92 1 0 -1.510654 4.196962 -3.286024 93 19 0 -3.326718 1.227519 0.896458 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1098583 0.0222333 0.0208962 Leave Link 202 at Thu Oct 23 03:12:27 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8761.2270328095 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 03:12:27 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.78D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 752 759 765 781 787 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 03:12:29 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:12:30 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.014562 -0.000249 0.010698 Rot= 0.999992 -0.003859 0.000543 0.000334 Ang= -0.45 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.81363039107 Leave Link 401 at Thu Oct 23 03:12:47 2014, MaxMem= 1048576000 cpu: 141.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.90833165577 DIIS: error= 4.92D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.90833165577 IErMin= 1 ErrMin= 4.92D-03 ErrMax= 4.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-02 BMatP= 6.80D-02 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.92D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.876 Goal= None Shift= 0.000 GapD= 0.876 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.04D-04 MaxDP=3.25D-02 OVMax= 4.67D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.04D-04 CP: 9.99D-01 E= -3496.03558895229 Delta-E= -0.127257296524 Rises=F Damp=F DIIS: error= 6.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.03558895229 IErMin= 2 ErrMin= 6.02D-04 ErrMax= 6.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-03 BMatP= 6.80D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.02D-03 Coeff-Com: -0.506D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.503D-01 0.105D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=7.67D-03 DE=-1.27D-01 OVMax= 1.03D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 9.48D-05 CP: 9.99D-01 1.07D+00 E= -3496.03558978308 Delta-E= -0.000000830787 Rises=F Damp=F DIIS: error= 9.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.03558978308 IErMin= 2 ErrMin= 6.02D-04 ErrMax= 9.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-03 BMatP= 1.54D-03 IDIUse=3 WtCom= 2.47D-01 WtEn= 7.53D-01 Coeff-Com: -0.477D-01 0.630D+00 0.417D+00 Coeff-En: 0.000D+00 0.500D+00 0.500D+00 Coeff: -0.118D-01 0.532D+00 0.480D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=6.56D-05 MaxDP=6.71D-03 DE=-8.31D-07 OVMax= 5.70D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.96D-05 CP: 9.99D-01 1.09D+00 3.88D-01 E= -3496.03735497174 Delta-E= -0.001765188654 Rises=F Damp=F DIIS: error= 3.33D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.03735497174 IErMin= 4 ErrMin= 3.33D-04 ErrMax= 3.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-04 BMatP= 1.54D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.33D-03 Coeff-Com: -0.152D-01 0.161D+00 0.287D+00 0.567D+00 Coeff-En: 0.000D+00 0.000D+00 0.110D+00 0.890D+00 Coeff: -0.152D-01 0.160D+00 0.287D+00 0.568D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=2.09D-03 DE=-1.77D-03 OVMax= 3.05D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.90D-06 CP: 9.99D-01 1.09D+00 5.28D-01 6.97D-01 E= -3496.03759107591 Delta-E= -0.000236104175 Rises=F Damp=F DIIS: error= 9.71D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.03759107591 IErMin= 5 ErrMin= 9.71D-05 ErrMax= 9.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-05 BMatP= 3.43D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-02 0.447D-01 0.145D+00 0.364D+00 0.452D+00 Coeff: -0.524D-02 0.447D-01 0.145D+00 0.364D+00 0.452D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=5.45D-06 MaxDP=8.27D-04 DE=-2.36D-04 OVMax= 1.26D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.38D-06 CP: 9.99D-01 1.09D+00 5.35D-01 7.53D-01 6.10D-01 E= -3496.03760823555 Delta-E= -0.000017159635 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.03760823555 IErMin= 6 ErrMin= 3.11D-05 ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 2.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-03-0.145D-02 0.382D-01 0.123D+00 0.268D+00 0.573D+00 Coeff: -0.553D-03-0.145D-02 0.382D-01 0.123D+00 0.268D+00 0.573D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=1.96D-04 DE=-1.72D-05 OVMax= 3.30D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 9.99D-01 1.09D+00 5.38D-01 7.66D-01 6.57D-01 CP: 6.66D-01 E= -3496.03760983403 Delta-E= -0.000001598482 Rises=F Damp=F DIIS: error= 7.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.03760983403 IErMin= 7 ErrMin= 7.21D-06 ErrMax= 7.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 2.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-03-0.743D-02 0.937D-03 0.175D-01 0.866D-01 0.317D+00 Coeff-Com: 0.585D+00 Coeff: 0.419D-03-0.743D-02 0.937D-03 0.175D-01 0.866D-01 0.317D+00 Coeff: 0.585D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=6.60D-07 MaxDP=6.86D-05 DE=-1.60D-06 OVMax= 1.06D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.29D-07 CP: 9.99D-01 1.09D+00 5.39D-01 7.70D-01 6.75D-01 CP: 7.43D-01 7.06D-01 E= -3496.03761004535 Delta-E= -0.000000211317 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.03761004535 IErMin= 8 ErrMin= 2.08D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 2.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-03-0.328D-02-0.269D-02-0.202D-02 0.181D-01 0.983D-01 Coeff-Com: 0.267D+00 0.625D+00 Coeff: 0.234D-03-0.328D-02-0.269D-02-0.202D-02 0.181D-01 0.983D-01 Coeff: 0.267D+00 0.625D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=1.34D-05 DE=-2.11D-07 OVMax= 3.79D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 9.99D-01 1.09D+00 5.39D-01 7.71D-01 6.78D-01 CP: 7.58D-01 7.66D-01 8.32D-01 E= -3496.03761005727 Delta-E= -0.000000011922 Rises=F Damp=F DIIS: error= 7.61D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.03761005727 IErMin= 9 ErrMin= 7.61D-07 ErrMax= 7.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-09 BMatP= 1.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.618D-04-0.600D-03-0.166D-02-0.403D-02-0.384D-02 0.391D-02 Coeff-Com: 0.556D-01 0.353D+00 0.598D+00 Coeff: 0.618D-04-0.600D-03-0.166D-02-0.403D-02-0.384D-02 0.391D-02 Coeff: 0.556D-01 0.353D+00 0.598D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=8.33D-08 MaxDP=8.70D-06 DE=-1.19D-08 OVMax= 1.84D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.94D-08 CP: 9.99D-01 1.09D+00 5.39D-01 7.72D-01 6.79D-01 CP: 7.60D-01 7.81D-01 9.11D-01 7.50D-01 E= -3496.03761006048 Delta-E= -0.000000003209 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.03761006048 IErMin=10 ErrMin= 3.44D-07 ErrMax= 3.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-10 BMatP= 3.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.742D-05 0.586D-04-0.609D-03-0.202D-02-0.421D-02-0.919D-02 Coeff-Com: -0.341D-03 0.125D+00 0.339D+00 0.552D+00 Coeff: 0.742D-05 0.586D-04-0.609D-03-0.202D-02-0.421D-02-0.919D-02 Coeff: -0.341D-03 0.125D+00 0.339D+00 0.552D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=3.27D-08 MaxDP=3.26D-06 DE=-3.21D-09 OVMax= 9.07D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 9.99D-01 1.09D+00 5.39D-01 7.72D-01 6.79D-01 CP: 7.61D-01 7.84D-01 9.32D-01 8.21D-01 6.52D-01 E= -3496.03761006093 Delta-E= -0.000000000458 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.03761006093 IErMin=11 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-11 BMatP= 4.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-05 0.132D-03-0.150D-03-0.720D-03-0.216D-02-0.652D-02 Coeff-Com: -0.851D-02 0.277D-01 0.128D+00 0.349D+00 0.513D+00 Coeff: -0.465D-05 0.132D-03-0.150D-03-0.720D-03-0.216D-02-0.652D-02 Coeff: -0.851D-02 0.277D-01 0.128D+00 0.349D+00 0.513D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.46D-06 DE=-4.58D-10 OVMax= 2.72D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.25D-09 CP: 9.99D-01 1.09D+00 5.39D-01 7.72D-01 6.79D-01 CP: 7.61D-01 7.85D-01 9.39D-01 8.27D-01 7.16D-01 CP: 5.81D-01 E= -3496.03761006113 Delta-E= -0.000000000191 Rises=F Damp=F DIIS: error= 6.04D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.03761006113 IErMin=12 ErrMin= 6.04D-08 ErrMax= 6.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-12 BMatP= 9.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-05 0.597D-04-0.103D-04-0.144D-03-0.618D-03-0.225D-02 Coeff-Com: -0.428D-02-0.877D-03 0.243D-01 0.114D+00 0.276D+00 0.593D+00 Coeff: -0.309D-05 0.597D-04-0.103D-04-0.144D-03-0.618D-03-0.225D-02 Coeff: -0.428D-02-0.877D-03 0.243D-01 0.114D+00 0.276D+00 0.593D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=3.89D-09 MaxDP=3.47D-07 DE=-1.91D-10 OVMax= 6.71D-07 SCF Done: E(RB3LYP) = -3496.03761006 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0074 KE= 3.470288947153D+03 PE=-2.569576786457D+04 EE= 9.968214274543D+03 Leave Link 502 at Thu Oct 23 03:17:45 2014, MaxMem= 1048576000 cpu: 2369.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:17:45 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 03:17:45 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 03:18:57 2014, MaxMem= 1048576000 cpu: 567.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.99785608D+00 8.03452185D-01 3.35380459D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007210593 -0.002522199 0.001746552 2 6 -0.004388489 -0.000143373 0.003538043 3 6 0.000274003 -0.002566119 0.000017550 4 6 -0.001151000 0.001336250 -0.001223916 5 6 0.002078311 0.000966820 -0.001960184 6 1 0.000841000 -0.000038581 -0.000390237 7 1 -0.000198902 -0.000188771 0.000306212 8 1 -0.000498302 -0.000893091 0.001450834 9 1 0.000677955 0.000885917 0.001164538 10 8 0.005187037 0.008817104 -0.003039749 11 8 0.002256807 -0.008751360 -0.000612962 12 8 -0.008353935 0.002916781 0.001336112 13 1 0.002348804 0.000926396 0.000082670 14 8 -0.000225932 -0.001207079 -0.001817537 15 1 0.000690450 0.000469397 0.000715474 16 6 -0.007146184 -0.003668459 0.000737314 17 8 -0.006739632 0.004519838 0.002286310 18 8 -0.004488523 0.002883680 0.009846497 19 6 -0.000157580 -0.001525993 -0.000655561 20 1 0.000046405 0.000136896 0.000099272 21 1 -0.000151194 0.000177972 -0.000081547 22 1 -0.000032697 -0.000051825 0.000209302 23 6 0.000847261 -0.001724246 -0.004274325 24 6 -0.000326752 0.000344679 -0.001539159 25 6 -0.001942510 -0.000308417 0.001049303 26 6 -0.000269564 -0.000496922 -0.000054341 27 6 0.001923927 0.000883232 -0.004871713 28 1 0.001674878 -0.000452709 0.001899811 29 1 0.000528971 0.000179427 -0.000572768 30 1 -0.000416165 -0.000845450 0.000333324 31 1 0.002903930 0.001143152 0.001245294 32 1 0.000843861 0.001763503 0.000370937 33 8 -0.002946970 0.003294576 0.005294963 34 8 0.003566012 -0.003373888 0.002521483 35 8 0.000416464 0.001481138 -0.000411229 36 1 -0.001925806 -0.001004450 -0.000715460 37 8 0.000212791 -0.000762990 0.000390583 38 1 -0.000024945 0.000264535 0.000276406 39 6 0.003804138 -0.001854511 -0.000175074 40 8 -0.002007814 0.000176911 -0.001902732 41 8 -0.002491592 0.001207862 0.002445627 42 6 -0.001243448 0.001198381 -0.000352413 43 6 -0.000400078 -0.000713672 -0.001141149 44 6 -0.000411535 -0.002032846 0.000563740 45 6 0.002406559 0.001892496 0.000995155 46 6 -0.001168609 0.002753310 -0.000811704 47 1 0.000938721 -0.000350876 0.000050464 48 1 -0.000330961 0.000150875 0.000072049 49 1 0.001611273 0.001001049 0.000723645 50 1 -0.000193234 -0.000118330 0.000373837 51 1 -0.000583340 0.000975011 -0.000622814 52 8 0.000823902 -0.000908949 -0.001237042 53 8 -0.000716089 -0.002084040 0.001047885 54 8 0.000312014 -0.000741605 -0.002073707 55 1 -0.000422357 0.000858129 0.001381545 56 8 0.001112254 -0.001135163 0.000036891 57 1 -0.000958332 -0.000038131 -0.000456236 58 6 -0.003630087 -0.002323444 0.000535362 59 8 -0.000985314 0.000874087 -0.003264606 60 8 -0.002728142 -0.000606313 0.000815040 61 6 0.000068592 0.000072098 0.001332501 62 1 -0.000695444 0.000036796 0.000305772 63 1 0.000162444 -0.000358700 -0.000754401 64 1 0.000081472 0.000477824 -0.000141253 65 6 0.003342330 0.000154518 0.001653434 66 6 -0.001589655 -0.000186559 0.000261321 67 6 0.000922126 0.000176141 -0.000036962 68 6 0.000076563 -0.000208622 -0.001365981 69 6 -0.000283267 0.005036943 0.002033631 70 1 -0.000359200 -0.001727427 0.000176466 71 1 0.000205987 -0.000435623 -0.000081444 72 1 -0.000106705 0.000047070 -0.000140091 73 1 0.001119846 -0.000242063 -0.000290552 74 1 0.000222120 0.000500097 0.000545124 75 8 -0.000299139 0.000028663 -0.000637568 76 8 -0.000275585 0.001531806 0.000025671 77 1 -0.000123254 -0.000716235 0.000076099 78 8 -0.000349069 0.000253138 0.000920952 79 1 0.000522691 -0.000010210 -0.000830030 80 8 -0.000926546 0.000024331 -0.000200146 81 1 0.000520620 -0.000092753 0.000308414 82 6 -0.000301280 -0.000836923 -0.000445627 83 8 -0.002881785 -0.001079032 -0.000973958 84 8 0.002705574 -0.000478907 -0.000656463 85 6 0.000817420 0.000555972 0.000126849 86 1 0.000008984 -0.000046688 0.000303226 87 1 0.000160990 -0.000431684 0.000081410 88 1 -0.000050602 0.000043570 -0.000213040 89 6 0.000172076 -0.000029228 -0.000010028 90 1 0.000033227 0.000083324 0.000023058 91 1 0.000184401 -0.000187734 0.000092631 92 1 -0.000157461 0.000294533 -0.000117737 93 19 0.025610405 -0.003294038 -0.013073139 ------------------------------------------------------------------- Cartesian Forces: Max 0.025610405 RMS 0.002610178 Leave Link 716 at Thu Oct 23 03:18:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.035721646 RMS 0.002976483 Search for a local minimum. Step number 14 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29765D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -7.72D-03 DEPred=-9.85D-03 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 6.21D-01 DXNew= 1.4545D+00 1.8622D+00 Trust test= 7.84D-01 RLast= 6.21D-01 DXMaxT set to 1.45D+00 ITU= 1 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00292 0.00314 0.00364 0.00389 Eigenvalues --- 0.00428 0.00491 0.00496 0.00554 0.00747 Eigenvalues --- 0.00786 0.00827 0.00896 0.00997 0.01080 Eigenvalues --- 0.01302 0.01347 0.01364 0.01412 0.01493 Eigenvalues --- 0.01506 0.01542 0.01554 0.01564 0.01567 Eigenvalues --- 0.01572 0.01583 0.01585 0.01613 0.01655 Eigenvalues --- 0.01671 0.01691 0.01695 0.01716 0.01728 Eigenvalues --- 0.01987 0.02005 0.02105 0.02253 0.02280 Eigenvalues --- 0.02305 0.02413 0.02495 0.02657 0.02790 Eigenvalues --- 0.03022 0.03110 0.03188 0.03226 0.03692 Eigenvalues --- 0.03758 0.04290 0.04332 0.04378 0.04482 Eigenvalues --- 0.04508 0.04532 0.04571 0.04665 0.04694 Eigenvalues --- 0.04746 0.04802 0.04850 0.04884 0.04938 Eigenvalues --- 0.04971 0.05075 0.05282 0.05288 0.05348 Eigenvalues --- 0.05397 0.05436 0.05473 0.05558 0.05769 Eigenvalues --- 0.05993 0.06156 0.06368 0.06492 0.06499 Eigenvalues --- 0.06591 0.06653 0.06750 0.06866 0.06902 Eigenvalues --- 0.06994 0.07029 0.07091 0.07106 0.07134 Eigenvalues --- 0.07190 0.07249 0.07306 0.08065 0.08432 Eigenvalues --- 0.08617 0.09034 0.09148 0.09169 0.09605 Eigenvalues --- 0.09894 0.10175 0.10217 0.10327 0.10345 Eigenvalues --- 0.10424 0.10663 0.10804 0.10824 0.10832 Eigenvalues --- 0.10863 0.10881 0.11239 0.11542 0.12220 Eigenvalues --- 0.12571 0.13992 0.14561 0.15368 0.15452 Eigenvalues --- 0.15722 0.15923 0.15956 0.15978 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16019 0.16071 0.16189 0.16635 0.16771 Eigenvalues --- 0.17260 0.17488 0.17839 0.18047 0.18238 Eigenvalues --- 0.19108 0.19209 0.19225 0.19407 0.19719 Eigenvalues --- 0.19886 0.20317 0.20380 0.20717 0.21154 Eigenvalues --- 0.21256 0.22081 0.23226 0.24158 0.24613 Eigenvalues --- 0.24732 0.24841 0.24929 0.24977 0.24982 Eigenvalues --- 0.24990 0.25000 0.25001 0.25180 0.25347 Eigenvalues --- 0.25399 0.25430 0.25487 0.25654 0.26110 Eigenvalues --- 0.26226 0.26274 0.26571 0.26810 0.26865 Eigenvalues --- 0.26889 0.28165 0.28611 0.29240 0.29766 Eigenvalues --- 0.30156 0.30805 0.31279 0.31337 0.31444 Eigenvalues --- 0.31467 0.31529 0.31637 0.31742 0.31758 Eigenvalues --- 0.31764 0.31785 0.31810 0.31887 0.31923 Eigenvalues --- 0.31940 0.31944 0.32019 0.32154 0.32254 Eigenvalues --- 0.33470 0.33960 0.34025 0.34055 0.34109 Eigenvalues --- 0.34129 0.34218 0.34221 0.34228 0.34234 Eigenvalues --- 0.34260 0.34313 0.34384 0.34395 0.37612 Eigenvalues --- 0.38988 0.39309 0.39404 0.39817 0.40363 Eigenvalues --- 0.40825 0.41521 0.41681 0.41959 0.42016 Eigenvalues --- 0.42181 0.43154 0.43275 0.43942 0.44014 Eigenvalues --- 0.44063 0.44127 0.44263 0.44294 0.44856 Eigenvalues --- 0.45117 0.45608 0.45737 0.46009 0.46045 Eigenvalues --- 0.46186 0.46600 0.51049 0.52030 0.53187 Eigenvalues --- 0.54223 0.54682 0.55370 0.56947 0.57324 Eigenvalues --- 0.57586 0.57619 0.57868 0.58105 0.58222 Eigenvalues --- 0.58291 0.59496 0.73530 0.94154 0.96309 Eigenvalues --- 0.97819 1.34080 8.59853 RFO step: Lambda=-1.37566717D-02 EMin= 2.14747191D-03 Quartic linear search produced a step of 0.15843. Iteration 1 RMS(Cart)= 0.13664068 RMS(Int)= 0.00260845 Iteration 2 RMS(Cart)= 0.00913734 RMS(Int)= 0.00027207 Iteration 3 RMS(Cart)= 0.00002163 RMS(Int)= 0.00027196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027196 ITry= 1 IFail=0 DXMaxC= 8.19D-01 DCOld= 1.00D+10 DXMaxT= 1.45D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53476 -0.00033 -0.00035 -0.00256 -0.00307 2.53168 R2 2.59638 -0.00441 0.00081 -0.00865 -0.00819 2.58819 R3 2.82665 -0.00040 -0.00012 -0.00116 -0.00120 2.82544 R4 6.42150 0.00691 0.00911 0.06609 0.07572 6.49723 R5 2.94314 0.00483 -0.00139 0.01539 0.01409 2.95723 R6 2.05261 -0.00056 0.00054 -0.00239 -0.00185 2.05076 R7 2.72979 -0.00181 -0.00159 -0.01160 -0.01354 2.71625 R8 2.68991 -0.00065 -0.00152 0.00065 -0.00088 2.68904 R9 2.90699 -0.00040 0.00038 -0.00318 -0.00231 2.90468 R10 2.06526 0.00012 0.00050 -0.00023 0.00027 2.06553 R11 2.67106 0.00073 0.00007 0.00289 0.00296 2.67402 R12 2.85059 0.00198 -0.00068 0.00148 0.00100 2.85159 R13 2.07186 -0.00011 0.00062 -0.00001 0.00061 2.07247 R14 2.69595 0.00000 -0.00038 -0.00052 -0.00090 2.69505 R15 2.04757 -0.00018 0.00029 -0.00106 -0.00077 2.04680 R16 2.72590 0.00069 -0.00059 0.00506 0.00448 2.73038 R17 1.83729 0.00171 -0.00029 0.00237 0.00208 1.83936 R18 1.83335 -0.00035 -0.00022 -0.00065 -0.00087 1.83248 R19 2.49437 0.00771 -0.00444 -0.01001 -0.01445 2.47992 R20 2.30832 0.00443 -0.00609 0.01781 0.01167 2.31999 R21 5.96196 0.01089 0.00701 0.10970 0.11617 6.07812 R22 2.74293 -0.00129 0.00126 0.00409 0.00535 2.74828 R23 4.43613 0.01169 0.00885 0.07153 0.08034 4.51647 R24 2.05669 0.00002 0.00005 -0.00069 -0.00064 2.05604 R25 2.06299 -0.00020 0.00001 -0.00065 -0.00063 2.06236 R26 2.06451 -0.00016 -0.00015 -0.00078 -0.00093 2.06358 R27 2.88430 -0.00433 -0.00044 -0.00658 -0.00677 2.87753 R28 2.07785 -0.00099 0.00039 -0.00293 -0.00253 2.07531 R29 2.71755 -0.00300 0.00032 0.00199 0.00224 2.71980 R30 2.90314 -0.00016 -0.00107 -0.00565 -0.00672 2.89642 R31 2.89848 0.00247 0.00088 0.01358 0.01453 2.91301 R32 2.07731 -0.00060 0.00114 0.00090 0.00204 2.07936 R33 2.71682 -0.00013 0.00013 0.00237 0.00233 2.71915 R34 2.62740 -0.00016 -0.00023 0.00319 0.00295 2.63036 R35 2.94833 0.00155 0.00071 0.00488 0.00549 2.95382 R36 2.07635 -0.00034 0.00049 -0.00106 -0.00058 2.07578 R37 2.67761 0.00013 -0.00029 -0.00009 -0.00038 2.67723 R38 2.92866 0.00051 0.00014 -0.00405 -0.00392 2.92474 R39 2.07738 -0.00021 0.00055 -0.00092 -0.00037 2.07701 R40 2.67768 0.00053 -0.00064 -0.00037 -0.00101 2.67667 R41 2.06710 -0.00290 0.00092 -0.00830 -0.00737 2.05972 R42 2.71905 -0.00224 0.00080 0.00578 0.00659 2.72564 R43 1.83080 -0.00160 0.00020 -0.00082 -0.00061 1.83019 R44 1.83427 -0.00034 -0.00020 -0.00018 -0.00038 1.83388 R45 2.51022 -0.00044 0.00046 -0.00171 -0.00125 2.50897 R46 2.30469 0.00343 0.00009 0.00446 0.00455 2.30924 R47 2.73465 0.00012 -0.00056 0.00149 0.00093 2.73558 R48 2.93881 -0.00773 0.00228 -0.00407 -0.00179 2.93701 R49 2.06463 0.00028 0.00036 -0.00094 -0.00058 2.06405 R50 2.69792 0.00044 0.00071 0.00461 0.00538 2.70329 R51 2.89684 0.00276 -0.00059 -0.00135 -0.00194 2.89491 R52 2.92664 0.00170 -0.00008 -0.00164 -0.00171 2.92493 R53 2.06189 -0.00128 0.00137 -0.00468 -0.00332 2.05857 R54 2.70372 0.00147 -0.00083 0.00067 -0.00009 2.70363 R55 2.65149 0.00142 -0.00016 0.00210 0.00194 2.65342 R56 2.91061 -0.00016 0.00112 0.00069 0.00177 2.91238 R57 2.07488 -0.00031 0.00037 -0.00150 -0.00113 2.07375 R58 2.67928 0.00053 -0.00016 0.00121 0.00106 2.68034 R59 2.95284 0.00080 0.00003 0.00575 0.00570 2.95854 R60 2.06939 -0.00129 0.00080 -0.00291 -0.00212 2.06727 R61 2.66894 0.00066 -0.00021 0.00125 0.00104 2.66998 R62 2.06218 -0.00033 0.00050 -0.00176 -0.00127 2.06091 R63 2.71197 0.00264 -0.00030 0.00693 0.00663 2.71860 R64 1.83709 -0.00007 0.00001 0.00109 0.00110 1.83819 R65 1.83638 -0.00060 -0.00016 -0.00039 -0.00055 1.83583 R66 2.54508 -0.00213 0.00041 -0.00305 -0.00264 2.54245 R67 2.29346 -0.00003 0.00065 0.00202 0.00267 2.29613 R68 2.72509 0.00008 -0.00058 0.00113 0.00055 2.72564 R69 2.05807 -0.00016 -0.00022 -0.00211 -0.00233 2.05575 R70 2.06117 -0.00017 0.00016 -0.00022 -0.00006 2.06111 R71 2.06370 -0.00019 0.00003 -0.00049 -0.00046 2.06324 R72 2.88842 0.00309 -0.00143 0.00713 0.00567 2.89409 R73 2.08203 -0.00036 0.00039 -0.00142 -0.00103 2.08100 R74 2.70395 0.00067 0.00003 0.00296 0.00307 2.70702 R75 2.89216 0.00270 -0.00093 0.00547 0.00454 2.89669 R76 2.91641 -0.00125 0.00066 -0.00587 -0.00518 2.91123 R77 2.06785 -0.00018 0.00046 -0.00078 -0.00032 2.06753 R78 2.69387 0.00114 -0.00079 -0.00044 -0.00125 2.69262 R79 2.66638 -0.00010 -0.00014 0.00008 -0.00006 2.66632 R80 2.91995 -0.00036 0.00107 -0.00067 0.00033 2.92028 R81 2.07042 -0.00008 0.00045 -0.00079 -0.00035 2.07008 R82 2.66047 0.00028 -0.00039 -0.00012 -0.00051 2.65997 R83 2.91759 -0.00052 0.00057 0.00017 0.00076 2.91835 R84 2.07322 -0.00017 0.00041 -0.00100 -0.00060 2.07262 R85 2.66376 0.00038 -0.00042 0.00000 -0.00042 2.66334 R86 2.06854 -0.00039 0.00029 -0.00234 -0.00205 2.06650 R87 1.83229 -0.00019 -0.00016 0.00012 -0.00004 1.83225 R88 1.83727 -0.00021 -0.00013 0.00024 0.00012 1.83739 R89 1.83430 -0.00058 -0.00021 -0.00068 -0.00089 1.83341 R90 2.53678 -0.00116 0.00007 -0.00352 -0.00345 2.53333 R91 2.29346 -0.00187 0.00075 0.00096 0.00170 2.29516 R92 2.71488 0.00084 -0.00061 0.00161 0.00100 2.71588 R93 2.06037 -0.00005 0.00006 -0.00023 -0.00017 2.06020 R94 2.06060 -0.00038 0.00022 -0.00044 -0.00022 2.06038 R95 2.06996 -0.00018 0.00015 0.00008 0.00023 2.07018 R96 2.06392 -0.00002 0.00008 -0.00010 -0.00002 2.06390 R97 2.06436 -0.00002 0.00000 -0.00049 -0.00049 2.06386 R98 2.05665 0.00002 0.00010 -0.00022 -0.00012 2.05653 A1 2.12905 0.00112 0.00134 0.01302 0.01464 2.14369 A2 2.14346 -0.00046 0.00325 0.02022 0.02228 2.16574 A3 2.49325 0.00087 0.00019 0.02477 0.02319 2.51644 A4 2.01011 -0.00068 -0.00425 -0.03259 -0.03639 1.97372 A5 1.09434 -0.00243 -0.00724 -0.07596 -0.08229 1.01205 A6 1.93121 0.00169 0.00090 0.00575 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0.91892 -0.00008 0.00382 0.01735 0.02111 0.94004 D214 -1.13955 0.00019 0.00417 0.02196 0.02612 -1.11343 D215 3.13721 0.00011 0.00361 0.01337 0.01694 -3.12904 D216 -1.22186 -0.00048 0.00455 0.00951 0.01403 -1.20782 D217 3.00285 -0.00021 0.00490 0.01412 0.01904 3.02189 D218 0.99642 -0.00029 0.00434 0.00553 0.00986 1.00629 D219 -1.02051 -0.00042 -0.00464 -0.02496 -0.02963 -1.05014 D220 -3.10296 -0.00049 -0.00485 -0.02387 -0.02872 -3.13168 D221 1.07022 -0.00062 -0.00419 -0.02279 -0.02702 1.04320 D222 -2.70094 -0.00005 -0.00370 -0.01805 -0.02181 -2.72275 D223 -0.59202 -0.00069 -0.00288 -0.02713 -0.02999 -0.62201 D224 1.44460 -0.00047 -0.00298 -0.02068 -0.02361 1.42099 D225 -0.91011 -0.00007 0.00086 0.00704 0.00790 -0.90221 D226 1.14296 0.00004 0.00012 0.00159 0.00167 1.14463 D227 -3.10434 0.00013 0.00002 0.00256 0.00255 -3.10179 D228 1.13931 -0.00019 -0.00019 0.00163 0.00143 1.14074 D229 -3.09081 -0.00008 -0.00093 -0.00382 -0.00480 -3.09561 D230 -1.05492 0.00001 -0.00103 -0.00285 -0.00392 -1.05884 D231 -3.09897 0.00005 0.00057 0.01186 0.01244 -3.08653 D232 -1.04591 0.00016 -0.00017 0.00641 0.00622 -1.03970 D233 0.98998 0.00025 -0.00028 0.00738 0.00710 0.99707 D234 -1.07442 0.00050 0.00583 0.03965 0.04558 -1.02883 D235 1.11418 0.00061 0.00537 0.03166 0.03693 1.15111 D236 -3.09889 0.00056 0.00606 0.03699 0.04304 -3.05585 D237 -1.09799 0.00007 -0.00060 -0.01539 -0.01619 -1.11418 D238 0.97893 0.00023 -0.00293 -0.02018 -0.02320 0.95573 D239 3.09559 -0.00009 -0.00225 -0.01772 -0.02008 3.07551 D240 3.11944 -0.00001 -0.00019 -0.00846 -0.00874 3.11070 D241 -1.08683 0.00016 -0.00252 -0.01324 -0.01575 -1.10257 D242 1.02983 -0.00016 -0.00184 -0.01078 -0.01263 1.01720 D243 1.10388 -0.00001 0.00013 -0.00981 -0.00979 1.09409 D244 -3.10239 0.00016 -0.00220 -0.01460 -0.01680 -3.11918 D245 -0.98573 -0.00016 -0.00152 -0.01214 -0.01368 -0.99941 D246 0.92536 -0.00001 -0.00040 0.00082 0.00039 0.92575 D247 -1.24144 -0.00004 -0.00073 -0.00659 -0.00728 -1.24872 D248 2.99930 0.00000 -0.00031 -0.00373 -0.00406 2.99523 D249 0.00195 0.00022 -0.00133 0.00479 0.00345 0.00541 D250 -3.09506 0.00007 -0.00004 -0.00166 -0.00169 -3.09675 D251 3.05832 -0.00049 -0.00247 -0.02248 -0.02495 3.03337 D252 -1.14402 -0.00049 -0.00246 -0.02106 -0.02351 -1.16753 D253 0.99864 -0.00034 -0.00248 -0.02155 -0.02403 0.97461 Item Value Threshold Converged? Maximum Force 0.035722 0.000450 NO RMS Force 0.002976 0.000300 NO Maximum Displacement 0.819137 0.001800 NO RMS Displacement 0.140836 0.001200 NO Predicted change in Energy=-9.905765D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:18:57 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.559755 0.383027 1.180036 2 6 0 -5.512134 -1.178774 -0.340463 3 6 0 -6.771272 -0.983769 -1.249008 4 6 0 -8.028936 -0.757892 -0.394665 5 6 0 -7.750207 0.372271 0.565600 6 1 0 -6.919747 -1.913673 -1.803946 7 1 0 -8.857352 -0.505114 -1.067414 8 1 0 -8.475576 1.151765 0.764034 9 1 0 -5.340402 -2.230006 -0.132829 10 8 0 -5.601326 -0.569965 0.958559 11 8 0 -4.330537 -0.590265 -0.871827 12 8 0 -6.640742 0.043785 -2.213067 13 1 0 -6.220927 0.830456 -1.822793 14 8 0 -8.261905 -1.990942 0.283005 15 1 0 -9.128152 -1.947804 0.716692 16 6 0 -6.140659 1.415365 2.177103 17 8 0 -7.164780 1.910185 2.831712 18 8 0 -4.977142 1.770205 2.343009 19 6 0 -6.878222 2.998615 3.752732 20 1 0 -7.839900 3.258991 4.189939 21 1 0 -6.176823 2.657420 4.516065 22 1 0 -6.452933 3.842512 3.205529 23 6 0 -2.694951 0.043299 -2.463373 24 6 0 -1.452269 -1.275263 -0.829808 25 6 0 -1.697965 -2.412050 -1.841524 26 6 0 -3.193976 -2.359949 -2.291520 27 6 0 -3.814668 -0.947085 -2.173428 28 1 0 -2.237598 -0.221107 -3.426172 29 1 0 -1.516063 -3.362768 -1.322251 30 1 0 -3.168439 -2.573871 -3.369304 31 1 0 -4.615971 -0.840284 -2.904535 32 1 0 -2.192578 -1.445571 -0.033752 33 8 0 -1.701977 0.012151 -1.421987 34 8 0 -0.242541 -1.220177 -0.143527 35 8 0 -0.943826 -2.303906 -3.035970 36 1 0 -0.055590 -2.656730 -2.879348 37 8 0 -4.026590 -3.275020 -1.601828 38 1 0 -3.807233 -4.175504 -1.889547 39 6 0 -3.155503 1.503391 -2.535868 40 8 0 -2.225914 2.241602 -3.130571 41 8 0 -4.202587 1.935868 -2.077771 42 6 0 1.784124 0.050112 0.221965 43 6 0 3.739290 -1.285443 0.349346 44 6 0 3.359878 -1.696169 -1.093933 45 6 0 1.863330 -2.057155 -1.166237 46 6 0 0.983640 -0.818505 -0.788117 47 1 0 2.417437 0.712408 -0.372414 48 1 0 3.960506 -2.574057 -1.363751 49 1 0 1.684188 -2.342977 -2.206884 50 1 0 0.764561 -0.209334 -1.665784 51 1 0 4.075440 -2.150288 0.920074 52 8 0 2.603770 -0.775352 1.054539 53 8 0 4.768551 -0.335383 0.251406 54 8 0 3.559870 -0.638519 -2.017601 55 1 0 4.465014 -0.313460 -1.871813 56 8 0 1.546569 -3.197871 -0.395071 57 1 0 1.647237 -2.956342 0.540504 58 6 0 0.881070 1.013341 0.998790 59 8 0 0.369092 0.765363 2.218011 60 8 0 0.578001 2.049726 0.441635 61 6 0 0.574729 -0.427297 3.002636 62 1 0 0.463954 -1.325732 2.399338 63 1 0 1.556942 -0.399697 3.476030 64 1 0 -0.206637 -0.394010 3.764495 65 6 0 7.107034 -0.644627 0.747273 66 6 0 7.590346 1.623560 0.221010 67 6 0 6.272631 2.125019 0.841883 68 6 0 5.773560 1.131102 1.914799 69 6 0 5.730784 -0.293457 1.320038 70 1 0 7.847904 -0.589059 1.560110 71 1 0 5.528990 2.164089 0.038481 72 1 0 6.490360 1.122266 2.744890 73 1 0 5.442248 -1.003319 2.100217 74 1 0 7.848949 2.225232 -0.655428 75 8 0 7.461270 0.294108 -0.275143 76 8 0 8.580553 1.727613 1.220738 77 1 0 9.452112 1.793789 0.801091 78 8 0 6.412976 3.444409 1.311812 79 1 0 7.127460 3.436174 1.971221 80 8 0 4.541684 1.507297 2.486905 81 1 0 3.912927 1.656003 1.763140 82 6 0 7.136505 -2.057152 0.152646 83 8 0 8.282224 -2.534024 -0.354382 84 8 0 6.154406 -2.771565 0.167451 85 6 0 9.508547 -1.784711 -0.366603 86 1 0 10.260177 -2.483436 -0.734559 87 1 0 9.431057 -0.922879 -1.029938 88 1 0 9.782394 -1.457902 0.642510 89 6 0 -2.484582 3.661543 -3.242038 90 1 0 -3.373279 3.830071 -3.854120 91 1 0 -2.629215 4.099390 -2.252007 92 1 0 -1.597740 4.073703 -3.719492 93 19 0 -3.238263 1.190132 0.809395 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1074657 0.0223931 0.0209494 Leave Link 202 at Thu Oct 23 03:18:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8752.8727485443 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 03:18:57 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.67D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 736 749 764 777 777 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 03:19:00 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:19:00 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.009058 0.002209 -0.017563 Rot= 0.999999 -0.001633 0.000469 -0.000254 Ang= -0.20 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.82387461673 Leave Link 401 at Thu Oct 23 03:19:18 2014, MaxMem= 1048576000 cpu: 142.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.96944899392 DIIS: error= 2.92D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.96944899392 IErMin= 1 ErrMin= 2.92D-03 ErrMax= 2.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-02 BMatP= 4.04D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.92D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.879 Goal= None Shift= 0.000 GapD= 0.879 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.95D-04 MaxDP=2.14D-02 OVMax= 3.07D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.95D-04 CP: 9.99D-01 E= -3496.04311685023 Delta-E= -0.073667856304 Rises=F Damp=F DIIS: error= 4.39D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.04311685023 IErMin= 2 ErrMin= 4.39D-04 ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-04 BMatP= 4.04D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 Coeff-Com: -0.474D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.472D-01 0.105D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=8.68D-05 MaxDP=6.10D-03 DE=-7.37D-02 OVMax= 8.78D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.40D-05 CP: 9.99D-01 1.06D+00 E= -3496.04284964817 Delta-E= 0.000267202058 Rises=F Damp=F DIIS: error= 7.58D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.04311685023 IErMin= 2 ErrMin= 4.39D-04 ErrMax= 7.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-03 BMatP= 9.90D-04 IDIUse=3 WtCom= 2.66D-01 WtEn= 7.34D-01 Coeff-Com: -0.475D-01 0.645D+00 0.403D+00 Coeff-En: 0.000D+00 0.561D+00 0.439D+00 Coeff: -0.126D-01 0.583D+00 0.429D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=5.47D-05 MaxDP=5.84D-03 DE= 2.67D-04 OVMax= 9.91D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.46D-05 CP: 9.99D-01 1.08D+00 4.27D-01 E= -3496.04423422639 Delta-E= -0.001384578225 Rises=F Damp=F DIIS: error= 3.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04423422639 IErMin= 4 ErrMin= 3.56D-04 ErrMax= 3.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 9.90D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.56D-03 Coeff-Com: -0.190D-01 0.214D+00 0.262D+00 0.542D+00 Coeff-En: 0.000D+00 0.000D+00 0.605D-01 0.940D+00 Coeff: -0.189D-01 0.214D+00 0.261D+00 0.544D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=2.44D-03 DE=-1.38D-03 OVMax= 4.31D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.86D-06 CP: 9.99D-01 1.08D+00 5.12D-01 6.52D-01 E= -3496.04435365625 Delta-E= -0.000119429862 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04435365625 IErMin= 5 ErrMin= 1.38D-04 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 1.77D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.599D-02 0.544D-01 0.120D+00 0.368D+00 0.463D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.868D-01 0.913D+00 Coeff: -0.598D-02 0.543D-01 0.120D+00 0.368D+00 0.464D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=6.79D-04 DE=-1.19D-04 OVMax= 1.35D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.97D-06 CP: 9.99D-01 1.08D+00 5.20D-01 7.33D-01 6.34D-01 E= -3496.04437272203 Delta-E= -0.000019065774 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04437272203 IErMin= 6 ErrMin= 1.86D-05 ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-07 BMatP= 2.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-03 0.364D-03 0.275D-01 0.115D+00 0.221D+00 0.638D+00 Coeff: -0.671D-03 0.364D-03 0.275D-01 0.115D+00 0.221D+00 0.638D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=9.21D-05 DE=-1.91D-05 OVMax= 1.71D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.93D-07 CP: 9.99D-01 1.08D+00 5.26D-01 7.50D-01 6.68D-01 CP: 7.38D-01 E= -3496.04437347824 Delta-E= -0.000000756210 Rises=F Damp=F DIIS: error= 6.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04437347824 IErMin= 7 ErrMin= 6.12D-06 ErrMax= 6.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 9.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-03-0.726D-02-0.110D-02 0.128D-01 0.553D-01 0.331D+00 Coeff-Com: 0.609D+00 Coeff: 0.413D-03-0.726D-02-0.110D-02 0.128D-01 0.553D-01 0.331D+00 Coeff: 0.609D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=5.07D-07 MaxDP=4.25D-05 DE=-7.56D-07 OVMax= 6.83D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.37D-07 CP: 9.99D-01 1.08D+00 5.26D-01 7.54D-01 6.81D-01 CP: 8.07D-01 7.33D-01 E= -3496.04437360671 Delta-E= -0.000000128475 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04437360671 IErMin= 8 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-09 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.304D-02-0.264D-02-0.401D-02 0.511D-02 0.852D-01 Coeff-Com: 0.249D+00 0.670D+00 Coeff: 0.219D-03-0.304D-02-0.264D-02-0.401D-02 0.511D-02 0.852D-01 Coeff: 0.249D+00 0.670D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=1.13D-05 DE=-1.28D-07 OVMax= 2.57D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 9.99D-01 1.08D+00 5.26D-01 7.54D-01 6.84D-01 CP: 8.22D-01 7.92D-01 8.76D-01 E= -3496.04437361277 Delta-E= -0.000000006059 Rises=F Damp=F DIIS: error= 5.73D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04437361277 IErMin= 9 ErrMin= 5.73D-07 ErrMax= 5.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 7.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.640D-04-0.672D-03-0.125D-02-0.378D-02-0.424D-02 0.391D-02 Coeff-Com: 0.572D-01 0.366D+00 0.583D+00 Coeff: 0.640D-04-0.672D-03-0.125D-02-0.378D-02-0.424D-02 0.391D-02 Coeff: 0.572D-01 0.366D+00 0.583D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=5.68D-08 MaxDP=5.21D-06 DE=-6.06D-09 OVMax= 9.00D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.11D-08 CP: 9.99D-01 1.08D+00 5.26D-01 7.55D-01 6.85D-01 CP: 8.25D-01 8.06D-01 9.41D-01 7.63D-01 E= -3496.04437361448 Delta-E= -0.000000001706 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04437361448 IErMin=10 ErrMin= 2.55D-07 ErrMax= 2.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-10 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-05 0.914D-04-0.297D-03-0.149D-02-0.310D-02-0.101D-01 Coeff-Com: -0.459D-02 0.105D+00 0.321D+00 0.594D+00 Coeff: 0.294D-05 0.914D-04-0.297D-03-0.149D-02-0.310D-02-0.101D-01 Coeff: -0.459D-02 0.105D+00 0.321D+00 0.594D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=2.92D-06 DE=-1.71D-09 OVMax= 3.56D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.46D-08 CP: 9.99D-01 1.08D+00 5.26D-01 7.55D-01 6.85D-01 CP: 8.25D-01 8.09D-01 9.62D-01 8.21D-01 7.02D-01 E= -3496.04437361449 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.04437361449 IErMin=11 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-11 BMatP= 2.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-05 0.133D-03-0.517D-04-0.527D-03-0.151D-02-0.692D-02 Coeff-Com: -0.944D-02 0.260D-01 0.141D+00 0.382D+00 0.469D+00 Coeff: -0.500D-05 0.133D-03-0.517D-04-0.527D-03-0.151D-02-0.692D-02 Coeff: -0.944D-02 0.260D-01 0.141D+00 0.382D+00 0.469D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=8.43D-09 MaxDP=1.05D-06 DE=-1.46D-11 OVMax= 1.53D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.53D-09 CP: 9.99D-01 1.08D+00 5.26D-01 7.55D-01 6.85D-01 CP: 8.26D-01 8.10D-01 9.67D-01 8.32D-01 7.49D-01 CP: 6.26D-01 E= -3496.04437361396 Delta-E= 0.000000000531 Rises=F Damp=F DIIS: error= 3.26D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.04437361449 IErMin=12 ErrMin= 3.26D-08 ErrMax= 3.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-12 BMatP= 5.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-05 0.646D-04 0.106D-04-0.993D-04-0.451D-03-0.261D-02 Coeff-Com: -0.488D-02 0.146D-03 0.356D-01 0.138D+00 0.276D+00 0.559D+00 Coeff: -0.334D-05 0.646D-04 0.106D-04-0.993D-04-0.451D-03-0.261D-02 Coeff: -0.488D-02 0.146D-03 0.356D-01 0.138D+00 0.276D+00 0.559D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.81D-09 MaxDP=2.37D-07 DE= 5.31D-10 OVMax= 3.52D-07 SCF Done: E(RB3LYP) = -3496.04437361 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0075 KE= 3.470183067291D+03 PE=-2.567928457851D+04 EE= 9.960184389056D+03 Leave Link 502 at Thu Oct 23 03:24:11 2014, MaxMem= 1048576000 cpu: 2336.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:24:12 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 03:24:12 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 03:25:23 2014, MaxMem= 1048576000 cpu: 565.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.76982821D+00 6.50704219D-01 5.14510653D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003215287 -0.000278560 0.002133985 2 6 -0.003200340 -0.004658047 -0.001746503 3 6 0.000870622 0.000707873 0.000172123 4 6 0.001575306 -0.000088771 -0.000636554 5 6 -0.001192012 -0.000928082 0.001434554 6 1 0.001695068 0.000410514 -0.001210536 7 1 0.001087884 -0.000351295 -0.000514631 8 1 -0.000470400 -0.000449951 0.001087289 9 1 -0.002015138 -0.001192169 -0.001002341 10 8 0.002857270 0.007298228 -0.001847805 11 8 0.005102183 -0.004732732 -0.001180426 12 8 0.001820346 0.000752711 0.000556098 13 1 0.001836868 -0.001674242 -0.000316593 14 8 -0.001290954 -0.000387178 0.000432846 15 1 0.000165547 0.000059568 0.001114357 16 6 0.004547752 -0.004496311 -0.005741939 17 8 -0.007863947 0.008459944 0.007538447 18 8 -0.010991776 0.001537674 0.008771548 19 6 -0.000522210 -0.002011520 -0.001252565 20 1 -0.000099616 0.000054632 0.000119307 21 1 -0.000190898 0.000301777 0.000157076 22 1 -0.000068522 0.000196815 0.000262020 23 6 0.000323973 0.000819211 -0.002506631 24 6 -0.004976712 -0.002171107 -0.000404713 25 6 -0.003680409 0.001126785 0.001193283 26 6 0.000222664 -0.000375114 -0.000002710 27 6 -0.005387578 -0.001640036 0.001732442 28 1 0.000989822 0.000238233 0.001728277 29 1 0.000827942 0.000375050 -0.000387613 30 1 -0.000278623 -0.001599804 0.000469923 31 1 -0.001708074 0.000719204 -0.001275579 32 1 0.002058885 -0.000478386 0.000712637 33 8 0.000499129 0.001427849 0.002687174 34 8 0.002838209 0.000169526 0.000007374 35 8 0.004208781 0.001086732 0.000838579 36 1 0.000534788 -0.000523485 -0.000380778 37 8 0.000305424 0.000787446 0.000787094 38 1 0.000113547 0.000306698 -0.000030574 39 6 -0.000949450 0.000379240 0.000561792 40 8 -0.001539270 0.000741216 -0.000984054 41 8 0.003382788 0.002405388 0.000375088 42 6 0.000027688 -0.000043513 0.000179097 43 6 -0.000765503 -0.001057142 -0.001453690 44 6 -0.000380833 -0.000775482 0.001623804 45 6 0.001518459 0.001322106 -0.001293383 46 6 0.000517194 0.001935849 0.000840294 47 1 0.000906382 -0.000703698 0.000227966 48 1 -0.001026092 -0.000123169 0.000458347 49 1 -0.001812348 0.000328337 -0.000680319 50 1 -0.000853855 -0.000475817 -0.000167397 51 1 -0.001461969 0.000656472 0.000475044 52 8 -0.002086897 0.000785848 0.001946562 53 8 -0.002000904 0.002729900 0.003089150 54 8 0.000011180 -0.000187349 -0.002435085 55 1 -0.000421253 0.000355092 0.000884149 56 8 0.001246770 -0.000984676 -0.000253926 57 1 -0.000892346 0.000189686 -0.000188398 58 6 -0.001959060 0.000156378 -0.002680477 59 8 -0.002760289 0.000674212 -0.001545649 60 8 -0.004260154 -0.001234476 0.002206404 61 6 0.002247117 0.000686198 -0.000389682 62 1 0.000071412 -0.001050336 -0.001697576 63 1 0.000616790 -0.000502402 -0.000608905 64 1 0.000529346 0.000126394 0.000134893 65 6 0.000395002 0.001347763 0.001100398 66 6 -0.001127961 0.001035698 -0.000584043 67 6 0.000348639 -0.001465260 0.000799976 68 6 0.000752061 -0.000453812 -0.002568141 69 6 -0.000650663 0.000965640 -0.000242025 70 1 -0.000587044 -0.000883090 0.000010737 71 1 -0.000066182 0.000455387 -0.000128231 72 1 -0.000222015 -0.000169606 0.000175836 73 1 0.000574903 -0.000113102 0.000896033 74 1 -0.000097088 -0.000211672 -0.000271260 75 8 0.002159378 -0.000911047 -0.000026343 76 8 -0.000145432 0.000608989 0.000506614 77 1 -0.000005827 -0.000600014 -0.000082005 78 8 -0.000516240 0.000113621 0.000432788 79 1 0.000286641 -0.000018673 -0.000488961 80 8 -0.000634116 -0.000184056 0.000340393 81 1 0.000126190 -0.000474980 -0.000249710 82 6 -0.001413930 -0.002086621 -0.000339372 83 8 -0.001402102 0.000278630 -0.001016931 84 8 0.005713416 -0.001112320 -0.000311309 85 6 0.000978936 0.000268542 0.000547731 86 1 0.000058357 0.000032878 0.000179272 87 1 -0.000090580 -0.000274098 -0.000125933 88 1 0.000037589 -0.000006133 -0.000363102 89 6 -0.000019083 -0.000165777 -0.000291408 90 1 0.000021181 0.000091346 0.000091276 91 1 0.000089549 -0.000186749 0.000194977 92 1 -0.000046246 0.000212642 -0.000115379 93 19 0.020248249 -0.001228061 -0.010193868 ------------------------------------------------------------------- Cartesian Forces: Max 0.020248249 RMS 0.002359830 Leave Link 716 at Thu Oct 23 03:25:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013430245 RMS 0.002647108 Search for a local minimum. Step number 15 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26471D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -6.76D-03 DEPred=-9.91D-03 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 7.35D-01 DXNew= 2.4462D+00 2.2051D+00 Trust test= 6.83D-01 RLast= 7.35D-01 DXMaxT set to 2.21D+00 ITU= 1 1 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00306 0.00315 0.00363 0.00404 Eigenvalues --- 0.00465 0.00495 0.00510 0.00558 0.00748 Eigenvalues --- 0.00762 0.00812 0.00831 0.01008 0.01079 Eigenvalues --- 0.01307 0.01364 0.01377 0.01415 0.01493 Eigenvalues --- 0.01534 0.01553 0.01562 0.01566 0.01570 Eigenvalues --- 0.01581 0.01585 0.01605 0.01641 0.01649 Eigenvalues --- 0.01672 0.01685 0.01699 0.01709 0.01728 Eigenvalues --- 0.01973 0.02016 0.02132 0.02198 0.02279 Eigenvalues --- 0.02304 0.02418 0.02494 0.02744 0.02847 Eigenvalues --- 0.03019 0.03100 0.03170 0.03304 0.03683 Eigenvalues --- 0.03789 0.04211 0.04287 0.04343 0.04403 Eigenvalues --- 0.04477 0.04549 0.04669 0.04688 0.04693 Eigenvalues --- 0.04763 0.04788 0.04875 0.04908 0.04951 Eigenvalues --- 0.04976 0.05069 0.05276 0.05319 0.05353 Eigenvalues --- 0.05373 0.05415 0.05503 0.05631 0.05775 Eigenvalues --- 0.06005 0.06172 0.06348 0.06405 0.06529 Eigenvalues --- 0.06628 0.06670 0.06743 0.06861 0.06959 Eigenvalues --- 0.07030 0.07051 0.07092 0.07125 0.07168 Eigenvalues --- 0.07211 0.07271 0.07373 0.08090 0.08421 Eigenvalues --- 0.08581 0.09088 0.09134 0.09221 0.09647 Eigenvalues --- 0.10067 0.10177 0.10205 0.10355 0.10370 Eigenvalues --- 0.10475 0.10635 0.10804 0.10825 0.10831 Eigenvalues --- 0.10898 0.11110 0.11295 0.11660 0.12179 Eigenvalues --- 0.12469 0.14112 0.14402 0.15228 0.15388 Eigenvalues --- 0.15595 0.15944 0.15965 0.15985 0.15996 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16026 0.16067 0.16128 0.16822 0.16935 Eigenvalues --- 0.17324 0.17527 0.17833 0.17967 0.18177 Eigenvalues --- 0.19028 0.19171 0.19307 0.19453 0.19532 Eigenvalues --- 0.20059 0.20314 0.20325 0.20788 0.21157 Eigenvalues --- 0.21259 0.22445 0.23376 0.24351 0.24600 Eigenvalues --- 0.24745 0.24893 0.24926 0.24962 0.24992 Eigenvalues --- 0.24997 0.25001 0.25052 0.25176 0.25365 Eigenvalues --- 0.25403 0.25436 0.25625 0.26048 0.26209 Eigenvalues --- 0.26280 0.26527 0.26655 0.26743 0.26883 Eigenvalues --- 0.27451 0.28429 0.29042 0.29519 0.29997 Eigenvalues --- 0.30496 0.30720 0.31314 0.31344 0.31446 Eigenvalues --- 0.31465 0.31532 0.31682 0.31749 0.31758 Eigenvalues --- 0.31769 0.31795 0.31832 0.31904 0.31924 Eigenvalues --- 0.31944 0.31982 0.32139 0.32168 0.33309 Eigenvalues --- 0.33959 0.34025 0.34054 0.34090 0.34126 Eigenvalues --- 0.34198 0.34218 0.34221 0.34229 0.34258 Eigenvalues --- 0.34313 0.34384 0.34395 0.34977 0.37316 Eigenvalues --- 0.38789 0.39276 0.39672 0.39816 0.40610 Eigenvalues --- 0.41416 0.41441 0.41681 0.41962 0.42131 Eigenvalues --- 0.42657 0.43153 0.43432 0.43939 0.44059 Eigenvalues --- 0.44102 0.44175 0.44284 0.44384 0.45070 Eigenvalues --- 0.45452 0.45624 0.45743 0.45932 0.46057 Eigenvalues --- 0.46145 0.47829 0.51022 0.51727 0.52172 Eigenvalues --- 0.53978 0.54323 0.55171 0.56039 0.57494 Eigenvalues --- 0.57584 0.57632 0.57866 0.58096 0.58218 Eigenvalues --- 0.58282 0.59232 0.75049 0.94424 0.96228 Eigenvalues --- 0.97862 1.32143 8.18324 RFO step: Lambda=-1.02664005D-02 EMin= 2.12829675D-03 Quartic linear search produced a step of 0.06267. Iteration 1 RMS(Cart)= 0.19377214 RMS(Int)= 0.00443501 Iteration 2 RMS(Cart)= 0.01434439 RMS(Int)= 0.00016082 Iteration 3 RMS(Cart)= 0.00007840 RMS(Int)= 0.00015974 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015974 ITry= 1 IFail=0 DXMaxC= 9.68D-01 DCOld= 1.00D+10 DXMaxT= 2.21D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53168 0.00037 -0.00019 0.00018 -0.00013 2.53156 R2 2.58819 -0.00038 -0.00051 -0.00439 -0.00512 2.58307 R3 2.82544 0.00051 -0.00008 0.00041 0.00033 2.82578 R4 6.49723 0.00632 0.00475 0.07156 0.07644 6.57367 R5 2.95723 -0.00624 0.00088 -0.00577 -0.00481 2.95242 R6 2.05076 0.00064 -0.00012 0.00151 0.00139 2.05215 R7 2.71625 0.00342 -0.00085 -0.00342 -0.00447 2.71178 R8 2.68904 -0.00576 -0.00006 -0.00589 -0.00594 2.68309 R9 2.90468 0.00074 -0.00014 -0.00314 -0.00299 2.90169 R10 2.06553 0.00004 0.00002 0.00113 0.00115 2.06668 R11 2.67402 -0.00049 0.00019 -0.00050 -0.00032 2.67371 R12 2.85159 0.00190 0.00006 -0.00082 -0.00065 2.85094 R13 2.07247 -0.00059 0.00004 -0.00082 -0.00078 2.07169 R14 2.69505 0.00120 -0.00006 -0.00007 -0.00012 2.69492 R15 2.04680 0.00019 -0.00005 0.00043 0.00038 2.04717 R16 2.73038 -0.00619 0.00028 -0.00793 -0.00765 2.72273 R17 1.83936 -0.00069 0.00013 -0.00057 -0.00044 1.83892 R18 1.83248 0.00035 -0.00005 -0.00194 -0.00199 1.83048 R19 2.47992 0.01287 -0.00091 0.01749 0.01658 2.49651 R20 2.31999 -0.00273 0.00073 0.02099 0.02175 2.34173 R21 6.07812 0.00670 0.00728 0.08926 0.09634 6.17446 R22 2.74828 -0.00172 0.00034 -0.00347 -0.00313 2.74515 R23 4.51647 0.01096 0.00503 0.05351 0.05862 4.57509 R24 2.05604 0.00015 -0.00004 0.00022 0.00018 2.05622 R25 2.06236 -0.00011 -0.00004 -0.00163 -0.00167 2.06069 R26 2.06358 0.00000 -0.00006 -0.00203 -0.00209 2.06149 R27 2.87753 -0.00010 -0.00042 0.00870 0.00835 2.88589 R28 2.07531 -0.00116 -0.00016 -0.00401 -0.00417 2.07114 R29 2.71980 -0.00392 0.00014 0.00447 0.00452 2.72431 R30 2.89642 0.00302 -0.00042 0.00767 0.00725 2.90367 R31 2.91301 -0.00286 0.00091 -0.00022 0.00074 2.91375 R32 2.07936 -0.00079 0.00013 -0.00134 -0.00121 2.07815 R33 2.71915 -0.00109 0.00015 0.00068 0.00073 2.71987 R34 2.63036 -0.00649 0.00019 -0.00223 -0.00205 2.62831 R35 2.95382 0.00061 0.00034 -0.00069 -0.00032 2.95350 R36 2.07578 -0.00037 -0.00004 -0.00091 -0.00094 2.07483 R37 2.67723 0.00218 -0.00002 0.00251 0.00249 2.67972 R38 2.92474 0.00156 -0.00025 -0.00348 -0.00370 2.92104 R39 2.07701 -0.00016 -0.00002 0.00006 0.00004 2.07704 R40 2.67667 -0.00058 -0.00006 -0.00132 -0.00139 2.67528 R41 2.05972 0.00218 -0.00046 0.00101 0.00055 2.06028 R42 2.72564 -0.00616 0.00041 0.00183 0.00225 2.72788 R43 1.83019 0.00062 -0.00004 -0.00204 -0.00207 1.82811 R44 1.83388 -0.00025 -0.00002 -0.00271 -0.00273 1.83115 R45 2.50897 -0.00016 -0.00008 -0.00073 -0.00081 2.50816 R46 2.30924 -0.00191 0.00029 0.00185 0.00213 2.31137 R47 2.73558 -0.00006 0.00006 0.00105 0.00110 2.73669 R48 2.93701 -0.00889 -0.00011 -0.01147 -0.01161 2.92540 R49 2.06405 -0.00003 -0.00004 0.00047 0.00043 2.06448 R50 2.70329 -0.00085 0.00034 0.00359 0.00392 2.70721 R51 2.89491 0.00022 -0.00012 -0.00498 -0.00510 2.88980 R52 2.92493 0.00305 -0.00011 0.00157 0.00152 2.92645 R53 2.05857 -0.00072 -0.00021 -0.00232 -0.00252 2.05605 R54 2.70363 0.00145 -0.00001 0.00140 0.00145 2.70508 R55 2.65342 0.00096 0.00012 0.00178 0.00190 2.65533 R56 2.91238 -0.00052 0.00011 -0.00433 -0.00424 2.90814 R57 2.07375 -0.00058 -0.00007 -0.00147 -0.00154 2.07221 R58 2.68034 0.00107 0.00007 0.00236 0.00243 2.68276 R59 2.95854 -0.00154 0.00036 0.00294 0.00326 2.96180 R60 2.06727 0.00086 -0.00013 0.00098 0.00085 2.06812 R61 2.66998 0.00032 0.00007 0.00135 0.00142 2.67140 R62 2.06091 0.00004 -0.00008 0.00067 0.00059 2.06151 R63 2.71860 0.00155 0.00042 0.00751 0.00792 2.72652 R64 1.83819 -0.00014 0.00007 -0.00174 -0.00167 1.83652 R65 1.83583 -0.00022 -0.00003 -0.00279 -0.00282 1.83301 R66 2.54245 -0.00398 -0.00017 -0.01168 -0.01184 2.53061 R67 2.29613 -0.00100 0.00017 -0.00363 -0.00346 2.29267 R68 2.72564 -0.00030 0.00003 -0.00163 -0.00160 2.72404 R69 2.05575 0.00180 -0.00015 0.00222 0.00207 2.05782 R70 2.06111 0.00028 0.00000 0.00012 0.00012 2.06122 R71 2.06324 -0.00028 -0.00003 -0.00125 -0.00128 2.06196 R72 2.89409 0.00595 0.00036 0.02084 0.02118 2.91526 R73 2.08100 -0.00043 -0.00006 -0.00129 -0.00135 2.07965 R74 2.70702 0.00051 0.00019 0.00365 0.00383 2.71086 R75 2.89669 0.00330 0.00028 0.01508 0.01536 2.91206 R76 2.91123 -0.00110 -0.00032 -0.00557 -0.00588 2.90535 R77 2.06753 0.00008 -0.00002 0.00013 0.00011 2.06764 R78 2.69262 -0.00007 -0.00008 0.00017 0.00011 2.69274 R79 2.66632 0.00020 0.00000 -0.00042 -0.00042 2.66590 R80 2.92028 -0.00111 0.00002 -0.00364 -0.00361 2.91667 R81 2.07008 0.00016 -0.00002 0.00097 0.00095 2.07102 R82 2.65997 0.00005 -0.00003 -0.00017 -0.00020 2.65976 R83 2.91835 -0.00203 0.00005 -0.00771 -0.00769 2.91066 R84 2.07262 -0.00001 -0.00004 0.00010 0.00007 2.07269 R85 2.66334 0.00031 -0.00003 0.00049 0.00046 2.66380 R86 2.06650 0.00056 -0.00013 0.00079 0.00066 2.06716 R87 1.83225 -0.00001 0.00000 -0.00190 -0.00190 1.83035 R88 1.83739 -0.00012 0.00001 -0.00224 -0.00223 1.83516 R89 1.83341 0.00003 -0.00006 -0.00237 -0.00242 1.83098 R90 2.53333 -0.00017 -0.00022 -0.00584 -0.00606 2.52728 R91 2.29516 -0.00397 0.00011 -0.00553 -0.00542 2.28974 R92 2.71588 0.00085 0.00006 0.00083 0.00089 2.71677 R93 2.06020 -0.00004 -0.00001 -0.00032 -0.00033 2.05986 R94 2.06038 -0.00014 -0.00001 -0.00123 -0.00124 2.05914 R95 2.07018 -0.00032 0.00001 -0.00109 -0.00107 2.06911 R96 2.06390 -0.00005 0.00000 -0.00020 -0.00021 2.06369 R97 2.06386 0.00008 -0.00003 -0.00036 -0.00039 2.06348 R98 2.05653 0.00010 -0.00001 0.00017 0.00016 2.05669 A1 2.14369 -0.00205 0.00092 0.00949 0.01072 2.15441 A2 2.16574 -0.00054 0.00140 0.00070 0.00154 2.16728 A3 2.51644 -0.00003 0.00145 0.02309 0.02398 2.54042 A4 1.97372 0.00259 -0.00228 -0.01005 -0.01229 1.96143 A5 1.01205 0.00180 -0.00516 -0.04631 -0.05068 0.96137 A6 1.93812 -0.00079 0.00043 0.00092 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0.00132 0.00128 0.00262 0.94265 D214 -1.11343 -0.00071 0.00164 0.00092 0.00256 -1.11087 D215 -3.12904 -0.00059 0.00106 -0.00170 -0.00064 -3.12968 D216 -1.20782 0.00003 0.00088 0.00038 0.00129 -1.20654 D217 3.02189 -0.00005 0.00119 0.00003 0.00123 3.02312 D218 1.00629 0.00007 0.00062 -0.00259 -0.00197 1.00432 D219 -1.05014 0.00113 -0.00186 0.00206 0.00029 -1.04985 D220 -3.13168 0.00013 -0.00180 -0.00261 -0.00435 -3.13603 D221 1.04320 0.00019 -0.00169 0.00010 -0.00153 1.04166 D222 -2.72275 -0.00016 -0.00137 -0.01853 -0.01991 -2.74267 D223 -0.62201 -0.00015 -0.00188 -0.02116 -0.02303 -0.64504 D224 1.42099 -0.00072 -0.00148 -0.02196 -0.02344 1.39755 D225 -0.90221 -0.00144 0.00050 -0.00655 -0.00606 -0.90826 D226 1.14463 -0.00046 0.00010 -0.00254 -0.00245 1.14218 D227 -3.10179 -0.00013 0.00016 0.00039 0.00054 -3.10125 D228 1.14074 -0.00092 0.00009 -0.00518 -0.00508 1.13565 D229 -3.09561 0.00007 -0.00030 -0.00117 -0.00148 -3.09709 D230 -1.05884 0.00040 -0.00025 0.00176 0.00151 -1.05733 D231 -3.08653 -0.00101 0.00078 -0.00215 -0.00135 -3.08788 D232 -1.03970 -0.00002 0.00039 0.00186 0.00225 -1.03744 D233 0.99707 0.00031 0.00044 0.00480 0.00524 1.00232 D234 -1.02883 0.00062 0.00286 0.02882 0.03170 -0.99713 D235 1.15111 0.00016 0.00231 0.02293 0.02521 1.17632 D236 -3.05585 0.00017 0.00270 0.02553 0.02824 -3.02761 D237 -1.11418 -0.00157 -0.00101 -0.00484 -0.00586 -1.12003 D238 0.95573 0.00157 -0.00145 0.00369 0.00217 0.95791 D239 3.07551 0.00076 -0.00126 0.00131 0.00001 3.07552 D240 3.11070 -0.00213 -0.00055 -0.00785 -0.00838 3.10232 D241 -1.10257 0.00101 -0.00099 0.00067 -0.00035 -1.10292 D242 1.01720 0.00019 -0.00079 -0.00171 -0.00251 1.01469 D243 1.09409 -0.00177 -0.00061 -0.00692 -0.00752 1.08657 D244 -3.11918 0.00137 -0.00105 0.00160 0.00051 -3.11867 D245 -0.99941 0.00055 -0.00086 -0.00078 -0.00166 -1.00107 D246 0.92575 0.00019 0.00002 0.00387 0.00390 0.92965 D247 -1.24872 0.00020 -0.00046 0.00475 0.00430 -1.24442 D248 2.99523 0.00032 -0.00025 0.00567 0.00542 3.00065 D249 0.00541 -0.00014 0.00022 -0.00302 -0.00268 0.00273 D250 -3.09675 0.00021 -0.00011 0.01245 0.01222 -3.08453 D251 3.03337 -0.00022 -0.00156 -0.02143 -0.02300 3.01037 D252 -1.16753 -0.00035 -0.00147 -0.02166 -0.02313 -1.19066 D253 0.97461 -0.00024 -0.00151 -0.02047 -0.02198 0.95263 Item Value Threshold Converged? Maximum Force 0.013430 0.000450 NO RMS Force 0.002647 0.000300 NO Maximum Displacement 0.967976 0.001800 NO RMS Displacement 0.200437 0.001200 NO Predicted change in Energy=-6.871238D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:25:23 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.667477 0.510822 1.092359 2 6 0 -5.559618 -1.148281 -0.274904 3 6 0 -6.755245 -0.976480 -1.265817 4 6 0 -8.059359 -0.702496 -0.502925 5 6 0 -7.825792 0.467245 0.420756 6 1 0 -6.875020 -1.924203 -1.798290 7 1 0 -8.845292 -0.474043 -1.232292 8 1 0 -8.562631 1.249183 0.559398 9 1 0 -5.426847 -2.190106 0.001256 10 8 0 -5.684932 -0.430371 0.961285 11 8 0 -4.339149 -0.626051 -0.778545 12 8 0 -6.545730 0.017374 -2.250804 13 1 0 -6.087118 0.786556 -1.870035 14 8 0 -8.343893 -1.903691 0.211154 15 1 0 -9.219775 -1.823767 0.617020 16 6 0 -6.294166 1.593577 2.053771 17 8 0 -7.359055 2.163825 2.588676 18 8 0 -5.118132 1.909679 2.283160 19 6 0 -7.117126 3.295524 3.466731 20 1 0 -8.104413 3.609995 3.798921 21 1 0 -6.499258 2.981356 4.308551 22 1 0 -6.616172 4.092104 2.914862 23 6 0 -2.649003 -0.021716 -2.324272 24 6 0 -1.448853 -1.328425 -0.650533 25 6 0 -1.698072 -2.470076 -1.656491 26 6 0 -3.187966 -2.423417 -2.126354 27 6 0 -3.789590 -1.001269 -2.056484 28 1 0 -2.148090 -0.314579 -3.254076 29 1 0 -1.519558 -3.414521 -1.125777 30 1 0 -3.152613 -2.679336 -3.194685 31 1 0 -4.565892 -0.887425 -2.813480 32 1 0 -2.169271 -1.500579 0.162313 33 8 0 -1.708189 -0.037628 -1.232049 34 8 0 -0.215814 -1.283028 -0.008661 35 8 0 -0.916024 -2.377298 -2.835749 36 1 0 -0.042431 -2.755270 -2.663039 37 8 0 -4.035535 -3.302408 -1.409976 38 1 0 -3.821567 -4.213749 -1.660262 39 6 0 -3.090145 1.444581 -2.452250 40 8 0 -2.200542 2.132392 -3.157335 41 8 0 -4.093819 1.929341 -1.948583 42 6 0 1.793123 0.009249 0.320781 43 6 0 3.754595 -1.331542 0.315310 44 6 0 3.338380 -1.646035 -1.142789 45 6 0 1.842554 -2.002719 -1.202496 46 6 0 0.961537 -0.809273 -0.696550 47 1 0 2.404472 0.707551 -0.255527 48 1 0 3.929189 -2.504803 -1.483253 49 1 0 1.629680 -2.200878 -2.257545 50 1 0 0.679847 -0.151418 -1.519923 51 1 0 4.093760 -2.233956 0.819683 52 8 0 2.638882 -0.862923 1.079951 53 8 0 4.789315 -0.382239 0.264400 54 8 0 3.519052 -0.530905 -2.002596 55 1 0 4.413169 -0.195537 -1.822133 56 8 0 1.555475 -3.208694 -0.523085 57 1 0 1.659132 -3.040156 0.426504 58 6 0 0.897884 0.910150 1.172501 59 8 0 0.431113 0.581934 2.383985 60 8 0 0.562942 1.972669 0.692096 61 6 0 0.722912 -0.648839 3.075342 62 1 0 0.589462 -1.508685 2.420616 63 1 0 1.738535 -0.621877 3.472230 64 1 0 -0.000534 -0.683057 3.891462 65 6 0 7.183318 -0.648656 0.607059 66 6 0 7.526022 1.696539 0.326550 67 6 0 6.215388 2.058078 1.044375 68 6 0 5.818378 0.929630 2.019660 69 6 0 5.813731 -0.421211 1.279663 70 1 0 7.958312 -0.663774 1.388252 71 1 0 5.435055 2.141851 0.279428 72 1 0 6.572729 0.871518 2.813754 73 1 0 5.597808 -1.223452 1.991275 74 1 0 7.722178 2.403416 -0.485240 75 8 0 7.447040 0.423522 -0.308769 76 8 0 8.546625 1.748267 1.299103 77 1 0 9.398153 1.887036 0.858890 78 8 0 6.313379 3.324845 1.649947 79 1 0 7.072419 3.287569 2.254555 80 8 0 4.594956 1.170141 2.677251 81 1 0 3.929894 1.354625 1.997211 82 6 0 7.266618 -1.976172 -0.171032 83 8 0 8.403296 -2.309314 -0.791964 84 8 0 6.352500 -2.771020 -0.198811 85 6 0 9.582427 -1.486985 -0.775536 86 1 0 10.353519 -2.096501 -1.246790 87 1 0 9.421577 -0.568861 -1.339908 88 1 0 9.885701 -1.250653 0.249664 89 6 0 -2.443973 3.551130 -3.316027 90 1 0 -3.383420 3.709153 -3.849935 91 1 0 -2.486856 4.035110 -2.338138 92 1 0 -1.599907 3.923173 -3.893649 93 19 0 -3.263260 1.199789 0.898638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1090787 0.0222114 0.0206848 Leave Link 202 at Thu Oct 23 03:25:23 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8743.5837853808 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 03:25:23 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.46D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 753 760 770 776 776 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 03:25:26 2014, MaxMem= 1048576000 cpu: 22.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:25:26 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.001021 -0.003058 0.025459 Rot= 0.999994 -0.003405 -0.000221 0.000502 Ang= -0.40 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83100298151 Leave Link 401 at Thu Oct 23 03:25:44 2014, MaxMem= 1048576000 cpu: 141.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.92781015145 DIIS: error= 3.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.92781015145 IErMin= 1 ErrMin= 3.88D-03 ErrMax= 3.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-02 BMatP= 6.68D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.88D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.878 Goal= None Shift= 0.000 GapD= 0.878 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.86D-04 MaxDP=2.43D-02 OVMax= 4.09D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.85D-04 CP: 9.99D-01 E= -3496.04920134020 Delta-E= -0.121391188752 Rises=F Damp=F DIIS: error= 6.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.04920134020 IErMin= 2 ErrMin= 6.33D-04 ErrMax= 6.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-03 BMatP= 6.68D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.33D-03 Coeff-Com: -0.484D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.481D-01 0.105D+01 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=1.32D-02 DE=-1.21D-01 OVMax= 1.27D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 9.52D-05 CP: 9.98D-01 1.07D+00 E= -3496.04846659118 Delta-E= 0.000734749015 Rises=F Damp=F DIIS: error= 1.50D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.04920134020 IErMin= 2 ErrMin= 6.33D-04 ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-03 BMatP= 1.57D-03 IDIUse=3 WtCom= 2.05D-01 WtEn= 7.95D-01 Coeff-Com: -0.490D-01 0.664D+00 0.385D+00 Coeff-En: 0.000D+00 0.597D+00 0.403D+00 Coeff: -0.101D-01 0.611D+00 0.399D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=6.64D-05 MaxDP=1.02D-02 DE= 7.35D-04 OVMax= 1.34D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.88D-05 CP: 9.99D-01 1.08D+00 3.76D-01 E= -3496.05096851846 Delta-E= -0.002501927273 Rises=F Damp=F DIIS: error= 4.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.05096851846 IErMin= 4 ErrMin= 4.20D-04 ErrMax= 4.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-04 BMatP= 1.57D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03 Coeff-Com: -0.191D-01 0.216D+00 0.238D+00 0.566D+00 Coeff-En: 0.000D+00 0.000D+00 0.270D-01 0.973D+00 Coeff: -0.190D-01 0.215D+00 0.237D+00 0.567D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=3.45D-03 DE=-2.50D-03 OVMax= 5.24D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 9.99D-01 1.09D+00 4.75D-01 6.76D-01 E= -3496.05111820418 Delta-E= -0.000149685720 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.05111820418 IErMin= 5 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-05 BMatP= 2.30D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: -0.566D-02 0.493D-01 0.105D+00 0.387D+00 0.464D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.120D+00 0.880D+00 Coeff: -0.566D-02 0.492D-01 0.105D+00 0.387D+00 0.465D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=6.45D-06 MaxDP=7.17D-04 DE=-1.50D-04 OVMax= 1.52D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.07D-06 CP: 9.99D-01 1.09D+00 4.82D-01 7.74D-01 6.06D-01 E= -3496.05114788380 Delta-E= -0.000029679628 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.05114788380 IErMin= 6 ErrMin= 2.13D-05 ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 3.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-03-0.149D-02 0.217D-01 0.114D+00 0.201D+00 0.666D+00 Coeff: -0.521D-03-0.149D-02 0.217D-01 0.114D+00 0.201D+00 0.666D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=1.33D-04 DE=-2.97D-05 OVMax= 2.16D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 9.99D-01 1.09D+00 4.84D-01 7.89D-01 6.38D-01 CP: 7.57D-01 E= -3496.05114869495 Delta-E= -0.000000811144 Rises=F Damp=F DIIS: error= 9.04D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.05114869495 IErMin= 7 ErrMin= 9.04D-06 ErrMax= 9.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-03-0.697D-02-0.124D-02 0.129D-01 0.487D-01 0.345D+00 Coeff-Com: 0.601D+00 Coeff: 0.394D-03-0.697D-02-0.124D-02 0.129D-01 0.487D-01 0.345D+00 Coeff: 0.601D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=5.77D-07 MaxDP=5.48D-05 DE=-8.11D-07 OVMax= 9.76D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.72D-07 CP: 9.99D-01 1.09D+00 4.84D-01 7.92D-01 6.51D-01 CP: 8.40D-01 7.29D-01 E= -3496.05114885130 Delta-E= -0.000000156349 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.05114885130 IErMin= 8 ErrMin= 1.96D-06 ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 1.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-03-0.343D-02-0.215D-02-0.166D-02 0.104D-01 0.129D+00 Coeff-Com: 0.310D+00 0.558D+00 Coeff: 0.234D-03-0.343D-02-0.215D-02-0.166D-02 0.104D-01 0.129D+00 Coeff: 0.310D+00 0.558D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=2.31D-05 DE=-1.56D-07 OVMax= 5.87D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 9.99D-01 1.09D+00 4.85D-01 7.92D-01 6.53D-01 CP: 8.52D-01 7.81D-01 7.62D-01 E= -3496.05114886328 Delta-E= -0.000000011984 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.05114886328 IErMin= 9 ErrMin= 1.23D-06 ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.698D-04-0.744D-03-0.112D-02-0.383D-02-0.342D-02 0.116D-01 Coeff-Com: 0.762D-01 0.363D+00 0.559D+00 Coeff: 0.698D-04-0.744D-03-0.112D-02-0.383D-02-0.342D-02 0.116D-01 Coeff: 0.762D-01 0.363D+00 0.559D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=9.32D-08 MaxDP=1.19D-05 DE=-1.20D-08 OVMax= 2.93D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.19D-08 CP: 9.99D-01 1.09D+00 4.85D-01 7.93D-01 6.54D-01 CP: 8.56D-01 7.96D-01 8.73D-01 6.91D-01 E= -3496.05114886723 Delta-E= -0.000000003945 Rises=F Damp=F DIIS: error= 4.62D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.05114886723 IErMin=10 ErrMin= 4.62D-07 ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-10 BMatP= 4.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.803D-05 0.606D-04-0.371D-03-0.212D-02-0.364D-02-0.118D-01 Coeff-Com: 0.141D-02 0.141D+00 0.343D+00 0.532D+00 Coeff: 0.803D-05 0.606D-04-0.371D-03-0.212D-02-0.364D-02-0.118D-01 Coeff: 0.141D-02 0.141D+00 0.343D+00 0.532D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=4.20D-06 DE=-3.95D-09 OVMax= 5.26D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 9.99D-01 1.09D+00 4.85D-01 7.93D-01 6.54D-01 CP: 8.56D-01 8.02D-01 8.92D-01 7.67D-01 6.67D-01 E= -3496.05114886826 Delta-E= -0.000000001031 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.05114886826 IErMin=11 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-11 BMatP= 6.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-05 0.127D-03-0.664D-04-0.684D-03-0.156D-02-0.786D-02 Coeff-Com: -0.885D-02 0.311D-01 0.117D+00 0.294D+00 0.577D+00 Coeff: -0.409D-05 0.127D-03-0.664D-04-0.684D-03-0.156D-02-0.786D-02 Coeff: -0.885D-02 0.311D-01 0.117D+00 0.294D+00 0.577D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.26D-06 DE=-1.03D-09 OVMax= 1.84D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.46D-09 CP: 9.99D-01 1.09D+00 4.85D-01 7.93D-01 6.54D-01 CP: 8.57D-01 8.03D-01 9.00D-01 7.80D-01 6.98D-01 CP: 6.79D-01 E= -3496.05114886819 Delta-E= 0.000000000071 Rises=F Damp=F DIIS: error= 6.34D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.05114886826 IErMin=12 ErrMin= 6.34D-08 ErrMax= 6.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-12 BMatP= 6.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-05 0.647D-04 0.218D-05-0.151D-03-0.484D-03-0.308D-02 Coeff-Com: -0.513D-02 0.131D-02 0.265D-01 0.105D+00 0.333D+00 0.544D+00 Coeff: -0.319D-05 0.647D-04 0.218D-05-0.151D-03-0.484D-03-0.308D-02 Coeff: -0.513D-02 0.131D-02 0.265D-01 0.105D+00 0.333D+00 0.544D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=4.12D-09 MaxDP=3.67D-07 DE= 7.09D-11 OVMax= 1.04D-06 SCF Done: E(RB3LYP) = -3496.05114887 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0075 KE= 3.470148874816D+03 PE=-2.566053172418D+04 EE= 9.950747915110D+03 Leave Link 502 at Thu Oct 23 03:30:39 2014, MaxMem= 1048576000 cpu: 2351.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:30:40 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 03:30:40 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 03:31:50 2014, MaxMem= 1048576000 cpu: 560.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.95133494D+00 7.77163292D-01 3.66508631D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002801274 0.002519705 0.002634213 2 6 -0.002565063 -0.002882206 -0.005160636 3 6 0.001181596 -0.000142573 0.000269178 4 6 0.001526482 -0.000228341 -0.000217642 5 6 -0.001697291 -0.001400323 0.001919658 6 1 0.001260814 0.000438374 -0.000594338 7 1 0.001054043 -0.000149228 -0.000807490 8 1 -0.000350170 -0.000587828 0.000615769 9 1 -0.002700518 -0.000701054 0.000865543 10 8 0.001033120 0.002806305 -0.000408613 11 8 0.008675116 -0.002983965 -0.001009872 12 8 0.000950660 0.001826465 -0.000165118 13 1 0.001206435 -0.000681669 0.000622376 14 8 -0.000292776 -0.000657438 0.000346489 15 1 -0.000911122 0.000132049 0.001453469 16 6 0.014947749 -0.001450447 -0.002577749 17 8 0.001765112 0.005620855 0.003547475 18 8 -0.029291456 0.000491740 0.005826467 19 6 -0.000570251 -0.001873884 -0.001027909 20 1 -0.000012353 0.000189401 0.000248914 21 1 0.000141249 0.000037702 0.000734311 22 1 0.000214495 0.000764903 -0.000307597 23 6 -0.000326188 0.000792205 -0.000290513 24 6 -0.004795865 -0.002711658 -0.002314575 25 6 -0.002955252 0.000855242 0.000840630 26 6 0.002533134 -0.000120044 -0.000826992 27 6 -0.005702174 0.000114318 0.000002360 28 1 0.001046562 0.000375294 0.000936312 29 1 0.000336089 0.000268422 -0.000179861 30 1 -0.000315999 -0.001358992 0.000488232 31 1 -0.001210120 -0.000484693 -0.001513573 32 1 0.001568192 0.000054548 0.000986665 33 8 -0.001140513 0.000718058 0.000845019 34 8 0.004046461 0.001911038 -0.000256223 35 8 0.001079853 0.001798334 0.000200022 36 1 0.000165575 -0.002130807 0.000502329 37 8 -0.000333447 0.002198875 0.001500315 38 1 0.000227118 -0.000971849 -0.000400203 39 6 -0.001026023 0.000645866 -0.000086166 40 8 -0.000550989 -0.000645956 -0.000605919 41 8 0.002941461 0.000123876 0.001002796 42 6 0.000451993 -0.001426468 -0.000443129 43 6 0.001219264 0.000666973 -0.000854258 44 6 -0.000080610 0.000515643 0.001011330 45 6 0.001374210 0.001519945 -0.002742611 46 6 0.002032126 -0.000051887 -0.000091414 47 1 0.000746120 -0.000952880 0.000268535 48 1 -0.000375507 -0.000418502 0.000220529 49 1 -0.000137696 0.001608709 0.000119282 50 1 -0.001062100 -0.001035699 0.000395793 51 1 0.000061298 -0.001267975 0.001506880 52 8 -0.000250536 0.001375464 0.000889597 53 8 0.000294513 0.001164416 0.000800178 54 8 -0.000742846 -0.000804453 -0.000403551 55 1 0.001083602 0.000833988 0.000429849 56 8 0.000565620 -0.001590057 -0.001246578 57 1 -0.001186121 -0.000025272 0.001285182 58 6 0.000127411 0.000984507 -0.000470216 59 8 -0.002289287 -0.001261655 0.001003409 60 8 -0.005356516 0.001840429 -0.001929186 61 6 0.001399319 -0.000197717 0.000950272 62 1 -0.000304065 -0.000395176 -0.000298838 63 1 0.000003052 -0.000632623 -0.000078760 64 1 0.000390763 -0.000146537 0.000380092 65 6 -0.003954361 0.001638965 -0.002381248 66 6 -0.000111215 0.000568956 -0.000991157 67 6 -0.000365146 -0.001419102 -0.000240878 68 6 0.001442714 0.000281290 -0.000040061 69 6 0.000621383 -0.003423977 -0.003327113 70 1 -0.000792897 0.000222749 0.000589682 71 1 0.000156946 0.000589187 0.000234340 72 1 -0.000388792 -0.000011663 0.000330693 73 1 -0.000114870 -0.000585596 0.000213408 74 1 -0.000377289 -0.000369858 -0.000538439 75 8 0.002361890 -0.000770684 0.000594852 76 8 -0.000328845 -0.000068328 0.001120402 77 1 0.001009475 -0.000318238 -0.000455169 78 8 -0.001341371 -0.000098892 -0.000286456 79 1 0.001061676 0.000266927 0.000568164 80 8 0.000440382 0.000067911 0.001308939 81 1 -0.000781608 -0.000541492 -0.000827946 82 6 -0.002470897 -0.002136123 0.002250075 83 8 0.004346615 0.003292690 -0.001875530 84 8 -0.004715789 0.001558796 0.002397337 85 6 0.000458324 -0.000649743 0.000228419 86 1 0.000335779 0.000142206 0.000070058 87 1 0.000209184 0.000161636 -0.000363464 88 1 0.000159064 0.000265281 -0.000029871 89 6 -0.000313162 -0.000138433 -0.000195299 90 1 0.000023079 0.000099664 0.000133151 91 1 0.000019801 0.000087023 0.000130256 92 1 0.000057923 -0.000196418 -0.000093365 93 19 0.017035529 -0.001338529 -0.006863722 ------------------------------------------------------------------- Cartesian Forces: Max 0.029291456 RMS 0.002750471 Leave Link 716 at Thu Oct 23 03:31:50 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018699865 RMS 0.002413323 Search for a local minimum. Step number 16 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24133D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -6.78D-03 DEPred=-6.87D-03 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 6.22D-01 DXNew= 3.7085D+00 1.8647D+00 Trust test= 9.86D-01 RLast= 6.22D-01 DXMaxT set to 2.21D+00 ITU= 1 1 1 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00284 0.00308 0.00365 0.00401 Eigenvalues --- 0.00429 0.00497 0.00504 0.00559 0.00712 Eigenvalues --- 0.00753 0.00819 0.00836 0.01002 0.01078 Eigenvalues --- 0.01312 0.01364 0.01379 0.01413 0.01493 Eigenvalues --- 0.01517 0.01553 0.01559 0.01564 0.01569 Eigenvalues --- 0.01579 0.01585 0.01599 0.01644 0.01656 Eigenvalues --- 0.01684 0.01697 0.01707 0.01728 0.01767 Eigenvalues --- 0.01971 0.02070 0.02127 0.02188 0.02279 Eigenvalues --- 0.02304 0.02447 0.02495 0.02766 0.02861 Eigenvalues --- 0.03035 0.03107 0.03160 0.03320 0.03765 Eigenvalues --- 0.03789 0.04175 0.04261 0.04351 0.04465 Eigenvalues --- 0.04477 0.04577 0.04629 0.04656 0.04714 Eigenvalues --- 0.04760 0.04781 0.04865 0.04916 0.04937 Eigenvalues --- 0.04944 0.05161 0.05259 0.05326 0.05364 Eigenvalues --- 0.05385 0.05428 0.05490 0.05639 0.05808 Eigenvalues --- 0.06034 0.06175 0.06340 0.06445 0.06534 Eigenvalues --- 0.06648 0.06659 0.06710 0.06855 0.06978 Eigenvalues --- 0.07036 0.07055 0.07091 0.07142 0.07184 Eigenvalues --- 0.07248 0.07300 0.07364 0.08081 0.08423 Eigenvalues --- 0.08660 0.09120 0.09147 0.09293 0.09627 Eigenvalues --- 0.09907 0.10183 0.10260 0.10357 0.10377 Eigenvalues --- 0.10427 0.10624 0.10803 0.10817 0.10844 Eigenvalues --- 0.10909 0.11161 0.11387 0.11684 0.12194 Eigenvalues --- 0.12398 0.14209 0.14577 0.15160 0.15348 Eigenvalues --- 0.15515 0.15924 0.15941 0.15966 0.15991 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16029 0.16071 0.16129 0.16844 0.16908 Eigenvalues --- 0.17295 0.17568 0.17874 0.17937 0.18243 Eigenvalues --- 0.18843 0.19149 0.19271 0.19412 0.19497 Eigenvalues --- 0.20181 0.20304 0.20381 0.20656 0.21048 Eigenvalues --- 0.21223 0.22215 0.23399 0.24373 0.24597 Eigenvalues --- 0.24760 0.24901 0.24916 0.24933 0.24986 Eigenvalues --- 0.24998 0.25000 0.25103 0.25267 0.25377 Eigenvalues --- 0.25416 0.25481 0.25659 0.26046 0.26213 Eigenvalues --- 0.26291 0.26527 0.26717 0.26747 0.26879 Eigenvalues --- 0.27496 0.28467 0.28951 0.29524 0.29938 Eigenvalues --- 0.30470 0.30703 0.31321 0.31355 0.31447 Eigenvalues --- 0.31463 0.31529 0.31680 0.31750 0.31757 Eigenvalues --- 0.31768 0.31796 0.31818 0.31892 0.31924 Eigenvalues --- 0.31944 0.31977 0.32115 0.32161 0.33413 Eigenvalues --- 0.33952 0.34025 0.34051 0.34063 0.34126 Eigenvalues --- 0.34211 0.34218 0.34221 0.34229 0.34249 Eigenvalues --- 0.34311 0.34384 0.34394 0.35814 0.37708 Eigenvalues --- 0.39072 0.39270 0.39827 0.40184 0.40345 Eigenvalues --- 0.41071 0.41571 0.41704 0.41972 0.42192 Eigenvalues --- 0.42730 0.43164 0.43581 0.43941 0.44041 Eigenvalues --- 0.44062 0.44170 0.44293 0.44619 0.45096 Eigenvalues --- 0.45468 0.45616 0.45740 0.46040 0.46138 Eigenvalues --- 0.46487 0.50470 0.51019 0.51410 0.53134 Eigenvalues --- 0.54209 0.54395 0.55257 0.57334 0.57552 Eigenvalues --- 0.57579 0.57626 0.57909 0.58130 0.58232 Eigenvalues --- 0.58286 0.59131 0.77397 0.94175 0.96526 Eigenvalues --- 0.99023 1.32077 7.90372 RFO step: Lambda=-1.29296739D-02 EMin= 1.76435019D-03 Quartic linear search produced a step of 0.77389. Iteration 1 RMS(Cart)= 0.27042396 RMS(Int)= 0.00999715 Iteration 2 RMS(Cart)= 0.03091107 RMS(Int)= 0.00047810 Iteration 3 RMS(Cart)= 0.00035734 RMS(Int)= 0.00046723 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00046723 ITry= 1 IFail=0 DXMaxC= 1.30D+00 DCOld= 1.00D+10 DXMaxT= 2.21D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53156 0.00021 -0.00010 -0.00190 -0.00157 2.52999 R2 2.58307 0.00153 -0.00396 0.00767 0.00374 2.58681 R3 2.82578 0.00009 0.00026 -0.00709 -0.00688 2.81890 R4 6.57367 0.00529 0.05916 0.02314 0.08216 6.65583 R5 2.95242 -0.00496 -0.00372 -0.01634 -0.02063 2.93179 R6 2.05215 0.00056 0.00108 0.00316 0.00424 2.05639 R7 2.71178 0.00502 -0.00346 0.00757 0.00352 2.71530 R8 2.68309 -0.00163 -0.00460 0.00678 0.00218 2.68528 R9 2.90169 0.00087 -0.00231 0.00281 0.00080 2.90249 R10 2.06668 -0.00023 0.00089 0.00030 0.00119 2.06787 R11 2.67371 0.00080 -0.00024 0.00211 0.00186 2.67557 R12 2.85094 0.00110 -0.00050 -0.00454 -0.00461 2.84633 R13 2.07169 -0.00025 -0.00060 -0.00015 -0.00076 2.07094 R14 2.69492 0.00159 -0.00010 0.00428 0.00418 2.69911 R15 2.04717 -0.00011 0.00029 0.00012 0.00042 2.04759 R16 2.72273 -0.00385 -0.00592 -0.00755 -0.01347 2.70927 R17 1.83892 0.00027 -0.00034 0.00089 0.00054 1.83946 R18 1.83048 0.00144 -0.00154 0.00287 0.00133 1.83182 R19 2.49651 0.00210 0.01283 0.00464 0.01748 2.51399 R20 2.34173 -0.01870 0.01683 -0.02776 -0.01059 2.33114 R21 6.17446 0.00114 0.07455 0.00962 0.08368 6.25814 R22 2.74515 -0.00094 -0.00243 -0.00271 -0.00514 2.74001 R23 4.57509 0.01316 0.04536 0.02769 0.07378 4.64886 R24 2.05622 0.00014 0.00014 0.00050 0.00064 2.05687 R25 2.06069 0.00063 -0.00129 0.00204 0.00074 2.06143 R26 2.06149 0.00081 -0.00162 0.00232 0.00070 2.06220 R27 2.88589 -0.00271 0.00646 0.00899 0.01562 2.90151 R28 2.07114 -0.00042 -0.00323 -0.00221 -0.00544 2.06570 R29 2.72431 -0.00493 0.00349 0.00385 0.00713 2.73144 R30 2.90367 -0.00039 0.00561 -0.00082 0.00479 2.90846 R31 2.91375 -0.00121 0.00057 -0.00310 -0.00255 2.91121 R32 2.07815 -0.00031 -0.00094 0.00002 -0.00091 2.07723 R33 2.71987 -0.00124 0.00056 0.00031 0.00055 2.72043 R34 2.62831 -0.00144 -0.00158 0.01023 0.00865 2.63696 R35 2.95350 -0.00001 -0.00025 -0.00308 -0.00323 2.95027 R36 2.07483 -0.00026 -0.00073 -0.00074 -0.00147 2.07336 R37 2.67972 0.00008 0.00193 0.00015 0.00207 2.68179 R38 2.92104 0.00134 -0.00286 0.00033 -0.00230 2.91874 R39 2.07704 -0.00017 0.00003 0.00009 0.00012 2.07716 R40 2.67528 -0.00014 -0.00107 -0.00161 -0.00268 2.67260 R41 2.06028 0.00186 0.00043 0.00609 0.00652 2.06679 R42 2.72788 -0.00417 0.00174 0.00557 0.00730 2.73519 R43 1.82811 0.00107 -0.00161 0.00210 0.00050 1.82861 R44 1.83115 0.00107 -0.00211 0.00205 -0.00006 1.83109 R45 2.50816 -0.00059 -0.00063 -0.00077 -0.00140 2.50676 R46 2.31137 -0.00195 0.00165 -0.00210 -0.00045 2.31093 R47 2.73669 -0.00012 0.00085 -0.00016 0.00070 2.73739 R48 2.92540 -0.00598 -0.00899 -0.00433 -0.01349 2.91191 R49 2.06448 -0.00033 0.00033 -0.00044 -0.00011 2.06437 R50 2.70721 -0.00155 0.00303 0.00025 0.00340 2.71061 R51 2.88980 0.00340 -0.00395 -0.00128 -0.00523 2.88457 R52 2.92645 0.00201 0.00118 -0.00088 0.00046 2.92691 R53 2.05605 0.00177 -0.00195 0.00706 0.00510 2.06115 R54 2.70508 0.00029 0.00112 -0.00218 -0.00081 2.70426 R55 2.65533 -0.00215 0.00147 -0.00436 -0.00289 2.65244 R56 2.90814 0.00031 -0.00328 0.00029 -0.00302 2.90512 R57 2.07221 0.00006 -0.00119 0.00013 -0.00106 2.07115 R58 2.68276 0.00005 0.00188 0.00057 0.00245 2.68521 R59 2.96180 -0.00178 0.00252 -0.00020 0.00203 2.96383 R60 2.06812 -0.00038 0.00065 -0.00107 -0.00041 2.06770 R61 2.67140 0.00152 0.00110 0.00422 0.00532 2.67672 R62 2.06151 -0.00065 0.00046 -0.00152 -0.00106 2.06044 R63 2.72652 -0.00324 0.00613 -0.00596 0.00018 2.72669 R64 1.83652 0.00136 -0.00129 0.00339 0.00210 1.83862 R65 1.83301 0.00113 -0.00218 0.00215 -0.00003 1.83297 R66 2.53061 0.00269 -0.00916 0.00461 -0.00456 2.52605 R67 2.29267 0.00386 -0.00268 0.00447 0.00179 2.29446 R68 2.72404 0.00192 -0.00124 0.00460 0.00337 2.72741 R69 2.05782 0.00053 0.00160 0.00118 0.00278 2.06060 R70 2.06122 -0.00004 0.00009 -0.00013 -0.00004 2.06118 R71 2.06196 0.00003 -0.00099 -0.00012 -0.00111 2.06086 R72 2.91526 -0.00527 0.01639 -0.01824 -0.00187 2.91339 R73 2.07965 -0.00014 -0.00105 -0.00045 -0.00150 2.07815 R74 2.71086 -0.00108 0.00297 -0.00167 0.00126 2.71212 R75 2.91206 -0.00372 0.01189 -0.01056 0.00132 2.91338 R76 2.90535 0.00100 -0.00455 0.00465 0.00012 2.90547 R77 2.06764 0.00010 0.00008 0.00076 0.00084 2.06848 R78 2.69274 -0.00066 0.00009 -0.00073 -0.00062 2.69212 R79 2.66590 0.00093 -0.00033 0.00238 0.00206 2.66795 R80 2.91667 0.00030 -0.00279 0.00175 -0.00101 2.91566 R81 2.07102 -0.00023 0.00073 -0.00003 0.00070 2.07172 R82 2.65976 0.00026 -0.00016 0.00013 -0.00003 2.65974 R83 2.91066 -0.00021 -0.00595 -0.00367 -0.00964 2.90102 R84 2.07269 -0.00003 0.00005 0.00028 0.00033 2.07301 R85 2.66380 0.00044 0.00036 0.00092 0.00127 2.66507 R86 2.06716 0.00059 0.00051 0.00213 0.00265 2.06981 R87 1.83035 0.00105 -0.00147 0.00236 0.00088 1.83123 R88 1.83516 0.00117 -0.00173 0.00258 0.00085 1.83601 R89 1.83098 0.00102 -0.00188 0.00196 0.00009 1.83107 R90 2.52728 0.00480 -0.00469 0.00803 0.00334 2.53062 R91 2.28974 0.00248 -0.00419 0.00287 -0.00132 2.28842 R92 2.71677 0.00091 0.00069 0.00237 0.00306 2.71983 R93 2.05986 0.00013 -0.00026 0.00040 0.00014 2.06001 R94 2.05914 0.00029 -0.00096 0.00077 -0.00019 2.05895 R95 2.06911 0.00007 -0.00083 0.00019 -0.00064 2.06847 R96 2.06369 -0.00007 -0.00016 -0.00018 -0.00034 2.06335 R97 2.06348 0.00015 -0.00030 0.00046 0.00016 2.06364 R98 2.05669 0.00003 0.00012 0.00027 0.00039 2.05708 A1 2.15441 -0.00331 0.00830 0.00311 0.01136 2.16577 A2 2.16728 0.00094 0.00119 -0.00042 0.00041 2.16769 A3 2.54042 -0.00009 0.01856 0.00344 0.02075 2.56116 A4 1.96143 0.00238 -0.00951 -0.00287 -0.01255 1.94888 A5 0.96137 0.00346 -0.03922 -0.01044 -0.04786 0.91350 A6 1.93944 0.00003 0.00102 -0.00194 -0.00051 1.93893 A7 2.00924 0.00087 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D214 -1.11087 -0.00005 0.00198 -0.00400 -0.00202 -1.11290 D215 -3.12968 0.00006 -0.00050 -0.00027 -0.00077 -3.13045 D216 -1.20654 0.00057 0.00100 0.00537 0.00639 -1.20015 D217 3.02312 0.00025 0.00095 0.00128 0.00225 3.02537 D218 1.00432 0.00037 -0.00152 0.00502 0.00350 1.00782 D219 -1.04985 0.00083 0.00022 0.01233 0.01265 -1.03720 D220 -3.13603 0.00067 -0.00337 0.00957 0.00626 -3.12977 D221 1.04166 0.00044 -0.00119 0.00990 0.00877 1.05043 D222 -2.74267 -0.00082 -0.01541 -0.02116 -0.03659 -2.77925 D223 -0.64504 0.00002 -0.01782 -0.01346 -0.03126 -0.67630 D224 1.39755 -0.00002 -0.01814 -0.01859 -0.03673 1.36083 D225 -0.90826 0.00001 -0.00469 -0.00156 -0.00624 -0.91451 D226 1.14218 0.00018 -0.00190 0.00256 0.00065 1.14282 D227 -3.10125 0.00028 0.00042 0.00321 0.00363 -3.09762 D228 1.13565 0.00008 -0.00393 0.00111 -0.00281 1.13284 D229 -3.09709 0.00025 -0.00114 0.00523 0.00408 -3.09301 D230 -1.05733 0.00036 0.00117 0.00589 0.00706 -1.05027 D231 -3.08788 -0.00023 -0.00105 -0.00381 -0.00484 -3.09273 D232 -1.03744 -0.00006 0.00174 0.00031 0.00205 -1.03540 D233 1.00232 0.00004 0.00406 0.00096 0.00503 1.00735 D234 -0.99713 0.00022 0.02454 0.01579 0.04034 -0.95678 D235 1.17632 0.00013 0.01951 0.01787 0.03735 1.21367 D236 -3.02761 0.00019 0.02185 0.01684 0.03870 -2.98892 D237 -1.12003 0.00026 -0.00453 0.00849 0.00396 -1.11607 D238 0.95791 -0.00048 0.00168 -0.00120 0.00043 0.95834 D239 3.07552 -0.00037 0.00001 -0.00088 -0.00090 3.07461 D240 3.10232 0.00032 -0.00648 0.00496 -0.00150 3.10082 D241 -1.10292 -0.00041 -0.00027 -0.00473 -0.00503 -1.10795 D242 1.01469 -0.00031 -0.00195 -0.00441 -0.00637 1.00832 D243 1.08657 0.00071 -0.00582 0.00931 0.00352 1.09009 D244 -3.11867 -0.00002 0.00040 -0.00038 -0.00001 -3.11868 D245 -1.00107 0.00008 -0.00128 -0.00007 -0.00134 -1.00241 D246 0.92965 0.00033 0.00302 0.01461 0.01762 0.94727 D247 -1.24442 0.00045 0.00332 0.01901 0.02236 -1.22206 D248 3.00065 0.00050 0.00419 0.01876 0.02294 3.02359 D249 0.00273 0.00010 -0.00207 0.01240 0.01044 0.01317 D250 -3.08453 -0.00020 0.00946 -0.01069 -0.00135 -3.08588 D251 3.01037 -0.00026 -0.01780 -0.02092 -0.03872 2.97166 D252 -1.19066 -0.00041 -0.01790 -0.02260 -0.04050 -1.23117 D253 0.95263 -0.00034 -0.01701 -0.02098 -0.03799 0.91463 Item Value Threshold Converged? Maximum Force 0.018700 0.000450 NO RMS Force 0.002413 0.000300 NO Maximum Displacement 1.297228 0.001800 NO RMS Displacement 0.284377 0.001200 NO Predicted change in Energy=-9.269433D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:31:51 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.792225 0.638345 1.019268 2 6 0 -5.602906 -1.080494 -0.207271 3 6 0 -6.712621 -0.897940 -1.275989 4 6 0 -8.071318 -0.663439 -0.599201 5 6 0 -7.931845 0.515804 0.327410 6 1 0 -6.774206 -1.831403 -1.843689 7 1 0 -8.816975 -0.459230 -1.375909 8 1 0 -8.707165 1.265970 0.428335 9 1 0 -5.548401 -2.114308 0.128037 10 8 0 -5.758602 -0.257173 0.959997 11 8 0 -4.327641 -0.651827 -0.664600 12 8 0 -6.421703 0.133941 -2.200770 13 1 0 -5.925860 0.846883 -1.761036 14 8 0 -8.363899 -1.871341 0.104666 15 1 0 -9.245697 -1.797658 0.500460 16 6 0 -6.468452 1.795248 1.903524 17 8 0 -7.554286 2.438057 2.324927 18 8 0 -5.307360 2.114304 2.171498 19 6 0 -7.341456 3.629639 3.123173 20 1 0 -8.341276 3.987626 3.361764 21 1 0 -6.789498 3.375570 4.029136 22 1 0 -6.787846 4.372685 2.546750 23 6 0 -2.600215 -0.155341 -2.203209 24 6 0 -1.431888 -1.400798 -0.455681 25 6 0 -1.729222 -2.588498 -1.390687 26 6 0 -3.216765 -2.538316 -1.861959 27 6 0 -3.775243 -1.099083 -1.909697 28 1 0 -2.065604 -0.517082 -3.085393 29 1 0 -1.568844 -3.500052 -0.801501 30 1 0 -3.203229 -2.911579 -2.895739 31 1 0 -4.538325 -1.005421 -2.687587 32 1 0 -2.101845 -1.533646 0.405598 33 8 0 -1.710045 -0.126424 -1.064793 34 8 0 -0.154438 -1.351220 0.103658 35 8 0 -0.925769 -2.604793 -2.560375 36 1 0 -0.097973 -3.059828 -2.350466 37 8 0 -4.083530 -3.298663 -1.042952 38 1 0 -3.905530 -4.238926 -1.195015 39 6 0 -2.988057 1.316967 -2.428361 40 8 0 -2.192057 1.874452 -3.331275 41 8 0 -3.868920 1.922645 -1.834482 42 6 0 1.800302 0.010976 0.392386 43 6 0 3.769889 -1.315406 0.241854 44 6 0 3.331166 -1.483334 -1.234043 45 6 0 1.839048 -1.843719 -1.318166 46 6 0 0.941426 -0.756354 -0.631312 47 1 0 2.384430 0.748561 -0.162718 48 1 0 3.917412 -2.301230 -1.668307 49 1 0 1.601439 -1.887411 -2.385341 50 1 0 0.564282 -0.044526 -1.366094 51 1 0 4.101338 -2.267478 0.658222 52 8 0 2.676953 -0.901619 1.067767 53 8 0 4.815065 -0.379072 0.273525 54 8 0 3.503890 -0.285386 -1.978481 55 1 0 4.378981 0.056184 -1.725124 56 8 0 1.581040 -3.145043 -0.821830 57 1 0 1.650872 -3.112425 0.145070 58 6 0 0.914366 0.834933 1.323118 59 8 0 0.518003 0.425078 2.532148 60 8 0 0.507954 1.901754 0.909664 61 6 0 0.941243 -0.816447 3.134268 62 1 0 0.775244 -1.652833 2.454622 63 1 0 1.992978 -0.756728 3.417075 64 1 0 0.313404 -0.917803 4.020193 65 6 0 7.226061 -0.622507 0.428111 66 6 0 7.490492 1.745788 0.608415 67 6 0 6.209869 1.906207 1.444002 68 6 0 5.905409 0.593989 2.196283 69 6 0 5.896475 -0.580185 1.207376 70 1 0 8.044063 -0.783077 1.145365 71 1 0 5.385758 2.107872 0.749693 72 1 0 6.702498 0.413499 2.928037 73 1 0 5.748172 -1.517982 1.753465 74 1 0 7.626414 2.603722 -0.057620 75 8 0 7.421483 0.620405 -0.262364 76 8 0 8.557441 1.643049 1.527274 77 1 0 9.385692 1.867779 1.077219 78 8 0 6.300102 3.032466 2.283273 79 1 0 7.111998 2.924616 2.805912 80 8 0 4.711157 0.639004 2.945062 81 1 0 4.002539 0.904393 2.339821 82 6 0 7.276356 -1.762186 -0.608917 83 8 0 8.357893 -1.905446 -1.385489 84 8 0 6.383377 -2.572371 -0.721430 85 6 0 9.516112 -1.054643 -1.306905 86 1 0 10.262247 -1.543833 -1.933254 87 1 0 9.290322 -0.059056 -1.687621 88 1 0 9.893596 -0.990167 -0.281492 89 6 0 -2.379215 3.288137 -3.585832 90 1 0 -3.389754 3.469556 -3.957442 91 1 0 -2.211792 3.855167 -2.667694 92 1 0 -1.635798 3.543327 -4.338940 93 19 0 -3.342044 1.338302 0.911613 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1096663 0.0220713 0.0204895 Leave Link 202 at Thu Oct 23 03:31:51 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8736.9226232115 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 03:31:51 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.32D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 726 738 743 744 758 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 03:31:54 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:31:54 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.006543 0.016041 0.018634 Rot= 0.999988 -0.004868 0.000227 0.000641 Ang= -0.56 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84051358512 Leave Link 401 at Thu Oct 23 03:32:12 2014, MaxMem= 1048576000 cpu: 140.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.78217197000 DIIS: error= 5.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.78217197000 IErMin= 1 ErrMin= 5.62D-03 ErrMax= 5.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-01 BMatP= 1.48D-01 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.877 Goal= None Shift= 0.000 GapD= 0.877 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.40D-04 MaxDP=5.02D-02 OVMax= 6.44D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.39D-04 CP: 9.97D-01 E= -3496.05733173393 Delta-E= -0.275159763934 Rises=F Damp=F DIIS: error= 8.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.05733173393 IErMin= 2 ErrMin= 8.41D-04 ErrMax= 8.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-03 BMatP= 1.48D-01 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.41D-03 Coeff-Com: -0.489D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.485D-01 0.105D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=1.31D-02 DE=-2.75D-01 OVMax= 1.54D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.37D-04 CP: 9.97D-01 1.07D+00 E= -3496.05687728515 Delta-E= 0.000454448784 Rises=F Damp=F DIIS: error= 2.23D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.05733173393 IErMin= 2 ErrMin= 8.41D-04 ErrMax= 2.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-03 BMatP= 3.50D-03 IDIUse=3 WtCom= 1.75D-01 WtEn= 8.25D-01 Coeff-Com: -0.481D-01 0.638D+00 0.410D+00 Coeff-En: 0.000D+00 0.532D+00 0.468D+00 Coeff: -0.842D-02 0.551D+00 0.458D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=9.43D-05 MaxDP=1.09D-02 DE= 4.54D-04 OVMax= 1.59D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.22D-05 CP: 9.97D-01 1.09D+00 3.91D-01 E= -3496.06123944290 Delta-E= -0.004362157753 Rises=F Damp=F DIIS: error= 9.27D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06123944290 IErMin= 2 ErrMin= 8.41D-04 ErrMax= 9.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-04 BMatP= 3.50D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.27D-03 Coeff-Com: -0.157D-01 0.165D+00 0.270D+00 0.580D+00 Coeff-En: 0.000D+00 0.000D+00 0.808D-01 0.919D+00 Coeff: -0.156D-01 0.164D+00 0.268D+00 0.584D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.65D-05 MaxDP=3.64D-03 DE=-4.36D-03 OVMax= 7.16D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 9.97D-01 1.09D+00 5.23D-01 7.16D-01 E= -3496.06168117398 Delta-E= -0.000441731076 Rises=F Damp=F DIIS: error= 3.39D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06168117398 IErMin= 5 ErrMin= 3.39D-04 ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-05 BMatP= 6.66D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 Coeff-Com: -0.549D-02 0.452D-01 0.141D+00 0.400D+00 0.419D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.150D-01 0.985D+00 Coeff: -0.547D-02 0.451D-01 0.140D+00 0.399D+00 0.421D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=8.42D-06 MaxDP=1.63D-03 DE=-4.42D-04 OVMax= 2.45D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.90D-06 CP: 9.97D-01 1.09D+00 5.27D-01 7.76D-01 5.77D-01 E= -3496.06173659907 Delta-E= -0.000055425089 Rises=F Damp=F DIIS: error= 4.90D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06173659907 IErMin= 6 ErrMin= 4.90D-05 ErrMax= 4.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-06 BMatP= 7.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-03-0.219D-02 0.315D-01 0.117D+00 0.210D+00 0.645D+00 Coeff: -0.493D-03-0.219D-02 0.315D-01 0.117D+00 0.210D+00 0.645D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=3.02D-04 DE=-5.54D-05 OVMax= 4.63D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 9.97D-01 1.09D+00 5.30D-01 7.93D-01 6.26D-01 CP: 7.37D-01 E= -3496.06173888379 Delta-E= -0.000002284725 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06173888379 IErMin= 7 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-07 BMatP= 3.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D-03-0.735D-02-0.341D-03 0.146D-01 0.637D-01 0.360D+00 Coeff-Com: 0.569D+00 Coeff: 0.422D-03-0.735D-02-0.341D-03 0.146D-01 0.637D-01 0.360D+00 Coeff: 0.569D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=8.90D-07 MaxDP=8.39D-05 DE=-2.28D-06 OVMax= 1.28D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.72D-07 CP: 9.97D-01 1.09D+00 5.31D-01 7.96D-01 6.38D-01 CP: 8.17D-01 7.04D-01 E= -3496.06173932735 Delta-E= -0.000000443555 Rises=F Damp=F DIIS: error= 3.72D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06173932735 IErMin= 8 ErrMin= 3.72D-06 ErrMax= 3.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 5.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-03-0.295D-02-0.258D-02-0.293D-02 0.107D-01 0.101D+00 Coeff-Com: 0.245D+00 0.652D+00 Coeff: 0.215D-03-0.295D-02-0.258D-02-0.293D-02 0.107D-01 0.101D+00 Coeff: 0.245D+00 0.652D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=2.46D-05 DE=-4.44D-07 OVMax= 4.87D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.13D-07 CP: 9.97D-01 1.09D+00 5.31D-01 7.97D-01 6.41D-01 CP: 8.32D-01 7.56D-01 8.53D-01 E= -3496.06173934637 Delta-E= -0.000000019021 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06173934637 IErMin= 9 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-09 BMatP= 2.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-04-0.490D-03-0.143D-02-0.409D-02-0.398D-02 0.101D-02 Coeff-Com: 0.515D-01 0.382D+00 0.575D+00 Coeff: 0.548D-04-0.490D-03-0.143D-02-0.409D-02-0.398D-02 0.101D-02 Coeff: 0.515D-01 0.382D+00 0.575D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.08D-05 DE=-1.90D-08 OVMax= 2.02D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.70D-08 CP: 9.97D-01 1.09D+00 5.31D-01 7.97D-01 6.42D-01 CP: 8.34D-01 7.74D-01 9.31D-01 7.39D-01 E= -3496.06173935296 Delta-E= -0.000000006594 Rises=F Damp=F DIIS: error= 7.93D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06173935296 IErMin=10 ErrMin= 7.93D-07 ErrMax= 7.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-10 BMatP= 7.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.861D-05 0.411D-04-0.524D-03-0.196D-02-0.333D-02-0.102D-01 Coeff-Com: 0.222D-02 0.144D+00 0.326D+00 0.543D+00 Coeff: 0.861D-05 0.411D-04-0.524D-03-0.196D-02-0.333D-02-0.102D-01 Coeff: 0.222D-02 0.144D+00 0.326D+00 0.543D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=4.20D-08 MaxDP=5.33D-06 DE=-6.59D-09 OVMax= 7.81D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.83D-08 CP: 9.97D-01 1.09D+00 5.31D-01 7.97D-01 6.42D-01 CP: 8.35D-01 7.78D-01 9.53D-01 7.89D-01 6.79D-01 E= -3496.06173935385 Delta-E= -0.000000000891 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.06173935385 IErMin=11 ErrMin= 3.75D-07 ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 9.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-05 0.130D-03-0.993D-04-0.621D-03-0.164D-02-0.747D-02 Coeff-Com: -0.840D-02 0.284D-01 0.117D+00 0.369D+00 0.504D+00 Coeff: -0.480D-05 0.130D-03-0.993D-04-0.621D-03-0.164D-02-0.747D-02 Coeff: -0.840D-02 0.284D-01 0.117D+00 0.369D+00 0.504D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=2.05D-06 DE=-8.91D-10 OVMax= 3.17D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.61D-09 CP: 9.97D-01 1.09D+00 5.31D-01 7.97D-01 6.42D-01 CP: 8.35D-01 7.79D-01 9.60D-01 8.04D-01 7.41D-01 CP: 5.83D-01 E= -3496.06173935384 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 4.84D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.06173935385 IErMin=12 ErrMin= 4.84D-08 ErrMax= 4.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-05 0.602D-04-0.412D-05-0.136D-03-0.520D-03-0.276D-02 Coeff-Com: -0.440D-02 0.657D-03 0.282D-01 0.137D+00 0.260D+00 0.582D+00 Coeff: -0.307D-05 0.602D-04-0.412D-05-0.136D-03-0.520D-03-0.276D-02 Coeff: -0.440D-02 0.657D-03 0.282D-01 0.137D+00 0.260D+00 0.582D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=4.90D-09 MaxDP=4.47D-07 DE= 1.27D-11 OVMax= 7.40D-07 SCF Done: E(RB3LYP) = -3496.06173935 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0075 KE= 3.470140274636D+03 PE=-2.564746478081D+04 EE= 9.944340143612D+03 Leave Link 502 at Thu Oct 23 03:37:10 2014, MaxMem= 1048576000 cpu: 2379.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:37:11 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 03:37:11 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 03:38:22 2014, MaxMem= 1048576000 cpu: 564.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.20655533D+00 7.45522962D-01 1.71419250D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002012731 0.002191401 0.003591087 2 6 -0.001223349 -0.001498553 -0.003758060 3 6 0.002227301 -0.001123070 0.000837643 4 6 -0.000051952 -0.000881766 0.000899367 5 6 -0.000836786 -0.000450421 0.000257138 6 1 0.000547826 0.000473944 -0.000493139 7 1 0.000421390 -0.000221992 -0.000975322 8 1 0.000096240 -0.000398726 0.000029064 9 1 -0.002753230 0.002122787 0.002018839 10 8 -0.001190588 0.002016116 -0.001748150 11 8 0.005513769 -0.002857733 0.001022260 12 8 -0.001448710 0.002374393 0.000140035 13 1 0.000052028 -0.000794524 -0.000917800 14 8 0.000221066 -0.000593954 -0.000946161 15 1 -0.000512586 0.000339046 0.000678677 16 6 0.007065426 0.002140262 0.002438223 17 8 0.004909529 -0.000322067 -0.000217414 18 8 -0.021133698 0.002361890 0.004044707 19 6 -0.000284252 -0.001619302 -0.000805132 20 1 0.000139495 0.000319285 0.000291839 21 1 0.000188559 -0.000008614 0.000536785 22 1 0.000298666 0.000475743 -0.000393664 23 6 -0.000625037 -0.000414070 0.003521085 24 6 -0.004117954 -0.000363672 -0.000883006 25 6 0.000697798 0.000953748 -0.001979794 26 6 0.004368498 0.000288678 -0.001071108 27 6 -0.003053804 0.003241297 -0.002854006 28 1 0.000989928 0.000336483 -0.000421729 29 1 -0.001213766 -0.000102180 0.000761045 30 1 -0.000171157 -0.000584955 0.000642424 31 1 0.001063340 -0.000978065 -0.000521200 32 1 0.000709533 0.001247824 0.000692716 33 8 -0.004100419 -0.001340041 -0.001433097 34 8 0.005553411 0.002584773 -0.002788414 35 8 -0.001882000 0.003079745 -0.000708208 36 1 0.003188170 -0.002466780 0.003478881 37 8 -0.000438183 -0.001314765 0.000774153 38 1 -0.000125249 -0.001247114 -0.000143791 39 6 0.001005534 0.000488185 -0.001653808 40 8 -0.000131598 -0.002016566 -0.000586423 41 8 0.000656669 -0.001524885 0.002905188 42 6 0.001291953 -0.001358284 0.000192306 43 6 0.000351763 -0.000143829 -0.000645644 44 6 -0.000128683 -0.000470567 0.001584399 45 6 -0.000032176 0.003899466 -0.005911932 46 6 0.002359383 -0.001375232 -0.000223587 47 1 0.000608130 -0.000640431 0.000418631 48 1 0.000246357 -0.000205450 0.000286465 49 1 -0.001001520 0.001417916 0.001068330 50 1 -0.001344646 -0.001630100 0.000806070 51 1 -0.000287483 -0.000533174 0.000266409 52 8 0.000886322 0.001780009 -0.001514124 53 8 0.001558640 0.000688218 0.000821380 54 8 -0.000591770 -0.000767903 0.001052067 55 1 0.000946217 0.000395119 -0.000362088 56 8 -0.000099897 -0.002708700 -0.001572790 57 1 -0.002011960 -0.000551789 0.001125525 58 6 -0.001606503 0.002165175 0.000727570 59 8 0.000325465 -0.002159805 0.001370852 60 8 -0.005330780 0.001763934 -0.002786814 61 6 -0.000048891 -0.000891603 0.002155586 62 1 -0.000283051 0.000400729 0.001164089 63 1 -0.000604309 -0.000924661 0.000628879 64 1 0.000116236 -0.000114581 0.000481847 65 6 -0.003981722 0.001431781 -0.002348479 66 6 0.000793812 -0.000238957 -0.000903292 67 6 -0.001202445 -0.000405694 -0.000294872 68 6 0.001624243 -0.000350228 0.001733914 69 6 0.001701836 -0.003146568 -0.005338911 70 1 0.000020934 0.000650811 0.000949409 71 1 0.000461285 -0.000016644 0.000415125 72 1 -0.000238323 0.000303413 -0.000064489 73 1 -0.000349864 0.000187668 -0.000586656 74 1 -0.000619340 -0.000178033 -0.000132575 75 8 0.001104364 -0.001413306 0.000923974 76 8 -0.000308266 0.000150571 0.000709343 77 1 0.000702462 -0.000100024 -0.000358628 78 8 -0.000232117 0.000167561 -0.000058873 79 1 0.000689126 0.000222215 0.000687230 80 8 0.000266511 0.001542235 0.001377413 81 1 -0.001465253 -0.001053296 -0.000918727 82 6 -0.001016917 -0.000573861 0.000457508 83 8 0.003514657 0.003400799 -0.000717268 84 8 -0.004015548 -0.000161014 0.003287753 85 6 -0.000300065 -0.001326732 0.000070758 86 1 0.000286421 0.000066239 0.000025343 87 1 0.000095745 0.000265780 -0.000190288 88 1 -0.000015193 0.000338293 0.000211992 89 6 -0.000244905 0.000015305 -0.000431557 90 1 -0.000004762 0.000045056 0.000140507 91 1 -0.000081483 0.000126536 -0.000018648 92 1 -0.000008054 -0.000252064 0.000036346 93 19 0.014896935 -0.001644081 -0.004058506 ------------------------------------------------------------------- Cartesian Forces: Max 0.021133698 RMS 0.002290724 Leave Link 716 at Thu Oct 23 03:38:22 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016327326 RMS 0.002265022 Search for a local minimum. Step number 17 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22650D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -1.06D-02 DEPred=-9.27D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 3.7085D+00 3.1616D+00 Trust test= 1.14D+00 RLast= 1.05D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00270 0.00318 0.00365 0.00403 Eigenvalues --- 0.00417 0.00499 0.00508 0.00558 0.00634 Eigenvalues --- 0.00750 0.00816 0.00830 0.00980 0.01093 Eigenvalues --- 0.01280 0.01358 0.01364 0.01447 0.01493 Eigenvalues --- 0.01542 0.01550 0.01555 0.01569 0.01571 Eigenvalues --- 0.01584 0.01586 0.01593 0.01644 0.01650 Eigenvalues --- 0.01688 0.01701 0.01725 0.01730 0.01894 Eigenvalues --- 0.01963 0.02073 0.02110 0.02212 0.02278 Eigenvalues --- 0.02313 0.02482 0.02498 0.02850 0.02949 Eigenvalues --- 0.03047 0.03091 0.03161 0.03323 0.03732 Eigenvalues --- 0.03928 0.04110 0.04312 0.04354 0.04476 Eigenvalues --- 0.04518 0.04568 0.04611 0.04654 0.04745 Eigenvalues --- 0.04788 0.04816 0.04849 0.04894 0.04945 Eigenvalues --- 0.04952 0.05229 0.05259 0.05320 0.05348 Eigenvalues --- 0.05429 0.05490 0.05506 0.05679 0.05812 Eigenvalues --- 0.06010 0.06207 0.06324 0.06497 0.06552 Eigenvalues --- 0.06591 0.06665 0.06731 0.06904 0.06981 Eigenvalues --- 0.07046 0.07100 0.07128 0.07156 0.07186 Eigenvalues --- 0.07324 0.07339 0.07501 0.08075 0.08496 Eigenvalues --- 0.08615 0.09170 0.09193 0.09486 0.09560 Eigenvalues --- 0.09995 0.10174 0.10288 0.10314 0.10385 Eigenvalues --- 0.10427 0.10653 0.10805 0.10826 0.10850 Eigenvalues --- 0.10915 0.11192 0.11328 0.11738 0.12297 Eigenvalues --- 0.12590 0.14146 0.14583 0.15002 0.15336 Eigenvalues --- 0.15540 0.15784 0.15943 0.15966 0.15987 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16017 Eigenvalues --- 0.16044 0.16093 0.16404 0.16790 0.17022 Eigenvalues --- 0.17397 0.17570 0.17920 0.17970 0.18104 Eigenvalues --- 0.18557 0.19110 0.19242 0.19425 0.19528 Eigenvalues --- 0.20121 0.20223 0.20342 0.20813 0.20912 Eigenvalues --- 0.21424 0.22762 0.23562 0.24420 0.24589 Eigenvalues --- 0.24699 0.24879 0.24930 0.24967 0.24997 Eigenvalues --- 0.25000 0.25076 0.25260 0.25345 0.25394 Eigenvalues --- 0.25423 0.25581 0.26035 0.26188 0.26310 Eigenvalues --- 0.26470 0.26611 0.26726 0.26872 0.27038 Eigenvalues --- 0.27873 0.28486 0.29039 0.29538 0.30315 Eigenvalues --- 0.30481 0.30931 0.31331 0.31365 0.31452 Eigenvalues --- 0.31470 0.31643 0.31714 0.31749 0.31758 Eigenvalues --- 0.31767 0.31802 0.31868 0.31924 0.31944 Eigenvalues --- 0.31973 0.31999 0.32160 0.32399 0.33724 Eigenvalues --- 0.34023 0.34033 0.34053 0.34066 0.34143 Eigenvalues --- 0.34217 0.34218 0.34223 0.34238 0.34301 Eigenvalues --- 0.34343 0.34386 0.34395 0.36097 0.38379 Eigenvalues --- 0.39247 0.39653 0.39838 0.40151 0.40820 Eigenvalues --- 0.40978 0.41577 0.41892 0.42106 0.42287 Eigenvalues --- 0.43156 0.43480 0.43615 0.43931 0.43985 Eigenvalues --- 0.44067 0.44194 0.44333 0.44887 0.45350 Eigenvalues --- 0.45581 0.45737 0.46007 0.46065 0.46114 Eigenvalues --- 0.48741 0.50416 0.50987 0.51744 0.53455 Eigenvalues --- 0.54298 0.55230 0.56287 0.57269 0.57563 Eigenvalues --- 0.57602 0.57750 0.58014 0.58120 0.58219 Eigenvalues --- 0.58289 0.65002 0.71645 0.94395 0.96480 Eigenvalues --- 0.97869 1.35032 7.55675 RFO step: Lambda=-1.00166561D-02 EMin= 6.34386206D-04 Quartic linear search produced a step of 0.87247. Iteration 1 RMS(Cart)= 0.37880877 RMS(Int)= 0.02039561 Iteration 2 RMS(Cart)= 0.11190403 RMS(Int)= 0.00158227 Iteration 3 RMS(Cart)= 0.00408415 RMS(Int)= 0.00083448 Iteration 4 RMS(Cart)= 0.00000590 RMS(Int)= 0.00083448 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083448 ITry= 1 IFail=0 DXMaxC= 1.70D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52999 0.00201 -0.00137 0.00076 0.00043 2.53041 R2 2.58681 -0.00121 0.00327 0.00051 0.00405 2.59086 R3 2.81890 0.00106 -0.00600 -0.00284 -0.00894 2.80996 R4 6.65583 0.00567 0.07168 0.04721 0.11844 6.77427 R5 2.93179 -0.00180 -0.01800 -0.01045 -0.02967 2.90212 R6 2.05639 -0.00153 0.00370 -0.00309 0.00061 2.05701 R7 2.71530 0.00361 0.00307 0.01031 0.01240 2.72770 R8 2.68528 -0.00076 0.00190 0.00868 0.01058 2.69586 R9 2.90249 0.00005 0.00070 0.00029 0.00113 2.90362 R10 2.06787 -0.00018 0.00104 -0.00076 0.00028 2.06816 R11 2.67557 0.00137 0.00162 0.00350 0.00512 2.68069 R12 2.84633 0.00254 -0.00402 0.00122 -0.00193 2.84440 R13 2.07094 0.00036 -0.00066 -0.00040 -0.00106 2.06988 R14 2.69911 0.00015 0.00365 0.00354 0.00719 2.70630 R15 2.04759 -0.00034 0.00036 -0.00116 -0.00080 2.04679 R16 2.70927 0.00098 -0.01175 -0.00164 -0.01339 2.69588 R17 1.83946 -0.00097 0.00047 -0.00090 -0.00043 1.83904 R18 1.83182 0.00077 0.00116 0.00289 0.00405 1.83587 R19 2.51399 -0.00503 0.01525 0.00637 0.02162 2.53561 R20 2.33114 -0.01216 -0.00924 -0.00787 -0.01644 2.31470 R21 6.25814 0.00059 0.07301 0.03373 0.10597 6.36411 R22 2.74001 -0.00083 -0.00448 -0.00542 -0.00991 2.73010 R23 4.64886 0.01045 0.06437 0.03621 0.10198 4.75084 R24 2.05687 0.00004 0.00056 0.00023 0.00079 2.05766 R25 2.06143 0.00055 0.00065 0.00188 0.00253 2.06396 R26 2.06220 0.00068 0.00061 0.00241 0.00302 2.06522 R27 2.90151 -0.00658 0.01363 -0.00005 0.01368 2.91519 R28 2.06570 0.00071 -0.00475 -0.00155 -0.00629 2.05941 R29 2.73144 -0.00704 0.00622 -0.00209 0.00392 2.73537 R30 2.90846 -0.00334 0.00418 -0.00602 -0.00184 2.90663 R31 2.91121 -0.00245 -0.00222 -0.01159 -0.01405 2.89716 R32 2.07723 -0.00004 -0.00080 -0.00223 -0.00303 2.07420 R33 2.72043 -0.00360 0.00048 -0.00534 -0.00534 2.71509 R34 2.63696 -0.00258 0.00755 0.00683 0.01437 2.65133 R35 2.95027 -0.00009 -0.00281 -0.00604 -0.00858 2.94169 R36 2.07336 0.00032 -0.00128 -0.00076 -0.00205 2.07131 R37 2.68179 -0.00155 0.00181 -0.00142 0.00039 2.68219 R38 2.91874 0.00393 -0.00201 0.00963 0.00812 2.92685 R39 2.07716 -0.00041 0.00010 -0.00208 -0.00197 2.07519 R40 2.67260 0.00209 -0.00234 0.00350 0.00116 2.67376 R41 2.06679 -0.00046 0.00569 0.00069 0.00637 2.07317 R42 2.73519 -0.00631 0.00637 -0.00236 0.00401 2.73920 R43 1.82861 0.00464 0.00043 0.00805 0.00849 1.83710 R44 1.83109 0.00121 -0.00006 0.00291 0.00285 1.83394 R45 2.50676 -0.00058 -0.00122 -0.00240 -0.00362 2.50314 R46 2.31093 0.00018 -0.00039 -0.00084 -0.00123 2.30970 R47 2.73739 0.00003 0.00061 0.00166 0.00227 2.73965 R48 2.91191 -0.00369 -0.01177 -0.00823 -0.02030 2.89161 R49 2.06437 -0.00032 -0.00009 -0.00178 -0.00188 2.06249 R50 2.71061 -0.00149 0.00297 -0.00010 0.00306 2.71367 R51 2.88457 0.00672 -0.00456 0.00945 0.00489 2.88946 R52 2.92691 0.00141 0.00040 -0.00143 -0.00076 2.92615 R53 2.06115 0.00048 0.00445 0.00135 0.00580 2.06696 R54 2.70426 0.00083 -0.00071 0.00170 0.00140 2.70567 R55 2.65244 -0.00039 -0.00252 -0.00156 -0.00408 2.64835 R56 2.90512 0.00118 -0.00264 -0.00138 -0.00407 2.90105 R57 2.07115 0.00017 -0.00092 -0.00095 -0.00188 2.06927 R58 2.68521 -0.00063 0.00213 0.00034 0.00247 2.68768 R59 2.96383 -0.00274 0.00177 -0.00550 -0.00421 2.95963 R60 2.06770 -0.00088 -0.00036 -0.00398 -0.00434 2.06337 R61 2.67672 0.00322 0.00464 0.00935 0.01399 2.69071 R62 2.06044 -0.00114 -0.00093 -0.00461 -0.00554 2.05491 R63 2.72669 -0.00256 0.00015 -0.00436 -0.00420 2.72249 R64 1.83862 0.00089 0.00183 0.00336 0.00519 1.84381 R65 1.83297 0.00096 -0.00003 0.00248 0.00245 1.83542 R66 2.52605 0.00652 -0.00398 0.00881 0.00483 2.53088 R67 2.29446 0.00428 0.00156 0.00442 0.00598 2.30044 R68 2.72741 0.00292 0.00294 0.00894 0.01188 2.73929 R69 2.06060 -0.00099 0.00242 -0.00100 0.00142 2.06202 R70 2.06118 -0.00047 -0.00004 -0.00143 -0.00147 2.05971 R71 2.06086 0.00033 -0.00097 0.00028 -0.00069 2.06017 R72 2.91339 -0.00515 -0.00163 -0.01618 -0.01781 2.89558 R73 2.07815 0.00054 -0.00131 -0.00003 -0.00134 2.07681 R74 2.71212 -0.00189 0.00110 -0.00430 -0.00323 2.70889 R75 2.91338 -0.00363 0.00116 -0.00836 -0.00720 2.90618 R76 2.90547 0.00088 0.00010 0.00326 0.00336 2.90883 R77 2.06848 -0.00013 0.00073 -0.00082 -0.00009 2.06839 R78 2.69212 -0.00040 -0.00054 0.00066 0.00011 2.69223 R79 2.66795 0.00052 0.00179 0.00255 0.00435 2.67230 R80 2.91566 0.00007 -0.00088 -0.00018 -0.00104 2.91462 R81 2.07172 -0.00061 0.00061 -0.00216 -0.00155 2.07017 R82 2.65974 0.00071 -0.00002 0.00190 0.00187 2.66161 R83 2.90102 0.00181 -0.00841 -0.00050 -0.00891 2.89211 R84 2.07301 -0.00027 0.00029 -0.00139 -0.00111 2.07191 R85 2.66507 0.00127 0.00111 0.00377 0.00488 2.66995 R86 2.06981 -0.00041 0.00231 -0.00068 0.00162 2.07143 R87 1.83123 0.00075 0.00077 0.00262 0.00339 1.83463 R88 1.83601 0.00092 0.00074 0.00286 0.00361 1.83962 R89 1.83107 0.00136 0.00008 0.00318 0.00326 1.83433 R90 2.53062 0.00296 0.00292 0.00631 0.00922 2.53984 R91 2.28842 0.00276 -0.00115 0.00156 0.00041 2.28883 R92 2.71983 -0.00033 0.00267 0.00226 0.00493 2.72477 R93 2.06001 0.00015 0.00013 0.00034 0.00046 2.06047 R94 2.05895 0.00029 -0.00017 0.00033 0.00016 2.05911 R95 2.06847 0.00021 -0.00056 0.00007 -0.00048 2.06799 R96 2.06335 -0.00003 -0.00030 -0.00040 -0.00070 2.06265 R97 2.06364 0.00004 0.00014 0.00014 0.00028 2.06392 R98 2.05708 -0.00009 0.00034 -0.00021 0.00014 2.05722 A1 2.16577 -0.00357 0.00991 -0.00458 0.00495 2.17072 A2 2.16769 0.00175 0.00036 0.00308 0.00343 2.17112 A3 2.56116 0.00070 0.01810 0.01406 0.02995 2.59111 A4 1.94888 0.00185 -0.01095 0.00125 -0.01025 1.93863 A5 0.91350 0.00297 -0.04176 -0.00995 -0.04848 0.86502 A6 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D177 -0.36577 0.00060 0.07045 0.03762 0.10807 -0.25770 D178 -0.24336 0.00438 0.08493 0.04627 0.13103 -0.11233 D179 1.80769 -0.00029 0.08175 0.04891 0.13075 1.93844 D180 -2.40062 0.00146 0.08084 0.05505 0.13537 -2.26525 D181 1.28843 -0.00070 0.05093 0.04346 0.09321 1.38165 D182 -0.91909 0.00206 0.03971 0.03712 0.07804 -0.84106 D183 -2.99441 0.00198 0.05278 0.05316 0.10591 -2.88850 D184 2.15430 -0.00025 0.05426 0.02461 0.07888 2.23317 D185 -2.04209 -0.00036 0.05701 0.02066 0.07765 -1.96444 D186 0.04638 -0.00007 0.06132 0.02158 0.08293 0.12931 D187 0.06224 0.00064 0.03320 -0.00725 0.02599 0.08823 D188 -3.13249 -0.00129 0.02186 -0.01717 0.00464 -3.12785 D189 -0.90573 -0.00094 -0.06364 -0.02624 -0.08985 -0.99558 D190 1.23345 0.00017 -0.06849 -0.02041 -0.08891 1.14454 D191 -2.97937 -0.00027 -0.06429 -0.02112 -0.08543 -3.06480 D192 -3.13468 0.00028 0.01697 -0.01844 -0.00154 -3.13622 D193 1.07953 -0.00041 0.01853 -0.01438 0.00411 1.08364 D194 -1.02986 -0.00022 0.01476 -0.01485 -0.00012 -1.02999 D195 1.05586 0.00018 0.00948 -0.01516 -0.00566 1.05020 D196 -1.01312 -0.00051 0.01103 -0.01110 -0.00001 -1.01313 D197 -3.12251 -0.00032 0.00726 -0.01156 -0.00424 -3.12676 D198 -1.05077 -0.00023 0.00948 -0.02640 -0.01686 -1.06763 D199 -3.11975 -0.00091 0.01104 -0.02234 -0.01121 -3.13096 D200 1.05404 -0.00073 0.00727 -0.02280 -0.01545 1.03860 D201 1.06010 0.00089 -0.01925 -0.00042 -0.01971 1.04039 D202 -1.01755 0.00016 -0.02294 0.00466 -0.01828 -1.03583 D203 -3.06781 -0.00162 -0.02359 -0.00026 -0.02377 -3.09159 D204 3.11407 0.00063 -0.03534 0.01210 -0.02332 3.09075 D205 -0.07190 0.00040 -0.02441 -0.01150 -0.03592 -0.10782 D206 -1.07955 -0.00052 -0.04272 -0.00022 -0.04296 -1.12251 D207 2.01767 -0.00075 -0.03179 -0.02382 -0.05557 1.96210 D208 0.99261 -0.00016 -0.03799 0.00148 -0.03651 0.95610 D209 -2.19336 -0.00039 -0.02706 -0.02212 -0.04911 -2.24247 D210 2.97535 -0.00017 0.00327 -0.00833 -0.00507 2.97028 D211 0.91769 -0.00017 -0.00034 -0.00882 -0.00915 0.90855 D212 -1.09986 -0.00023 0.00075 -0.00778 -0.00702 -1.10688 D213 0.94476 0.00019 0.00184 -0.00723 -0.00544 0.93932 D214 -1.11290 0.00018 -0.00176 -0.00772 -0.00951 -1.12241 D215 -3.13045 0.00012 -0.00067 -0.00668 -0.00738 -3.13783 D216 -1.20015 0.00008 0.00557 -0.00672 -0.00117 -1.20132 D217 3.02537 0.00008 0.00196 -0.00721 -0.00524 3.02013 D218 1.00782 0.00002 0.00306 -0.00617 -0.00311 1.00471 D219 -1.03720 0.00042 0.01103 0.01403 0.02508 -1.01212 D220 -3.12977 0.00069 0.00547 0.01339 0.01889 -3.11088 D221 1.05043 0.00031 0.00765 0.01143 0.01906 1.06949 D222 -2.77925 -0.00037 -0.03192 -0.01032 -0.04226 -2.82151 D223 -0.67630 -0.00020 -0.02728 -0.00987 -0.03714 -0.71344 D224 1.36083 0.00009 -0.03204 -0.01074 -0.04277 1.31806 D225 -0.91451 0.00030 -0.00545 0.00076 -0.00468 -0.91919 D226 1.14282 0.00029 0.00056 0.00637 0.00693 1.14976 D227 -3.09762 0.00018 0.00317 0.00851 0.01173 -3.08589 D228 1.13284 0.00014 -0.00245 0.00125 -0.00122 1.13162 D229 -3.09301 0.00013 0.00356 0.00686 0.01040 -3.08262 D230 -1.05027 0.00003 0.00616 0.00900 0.01519 -1.03508 D231 -3.09273 0.00022 -0.00423 0.00005 -0.00419 -3.09691 D232 -1.03540 0.00022 0.00179 0.00566 0.00743 -1.02797 D233 1.00735 0.00011 0.00439 0.00780 0.01222 1.01957 D234 -0.95678 0.00003 0.03520 0.00381 0.03902 -0.91777 D235 1.21367 -0.00011 0.03258 0.00646 0.03903 1.25270 D236 -2.98892 0.00005 0.03376 0.00509 0.03886 -2.95006 D237 -1.11607 0.00004 0.00345 0.00759 0.01103 -1.10505 D238 0.95834 -0.00039 0.00038 0.00575 0.00610 0.96443 D239 3.07461 -0.00026 -0.00079 0.00617 0.00536 3.07998 D240 3.10082 0.00042 -0.00131 0.00662 0.00530 3.10612 D241 -1.10795 0.00000 -0.00439 0.00477 0.00037 -1.10759 D242 1.00832 0.00013 -0.00555 0.00519 -0.00037 1.00796 D243 1.09009 0.00014 0.00307 0.00349 0.00662 1.09670 D244 -3.11868 -0.00028 -0.00001 0.00165 0.00168 -3.11700 D245 -1.00241 -0.00015 -0.00117 0.00206 0.00095 -1.00146 D246 0.94727 0.00080 0.01537 0.02856 0.04389 0.99116 D247 -1.22206 0.00116 0.01951 0.03659 0.05617 -1.16589 D248 3.02359 0.00060 0.02001 0.02972 0.04971 3.07330 D249 0.01317 -0.00002 0.00911 -0.00415 0.00485 0.01803 D250 -3.08588 0.00044 -0.00118 0.01935 0.01828 -3.06760 D251 2.97166 -0.00027 -0.03378 -0.01580 -0.04958 2.92207 D252 -1.23117 -0.00027 -0.03534 -0.01633 -0.05167 -1.28284 D253 0.91463 -0.00046 -0.03315 -0.01700 -0.05015 0.86448 Item Value Threshold Converged? Maximum Force 0.016327 0.000450 NO RMS Force 0.002265 0.000300 NO Maximum Displacement 1.702681 0.001800 NO RMS Displacement 0.471448 0.001200 NO Predicted change in Energy=-1.381873D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:38:22 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.976618 0.809591 0.805126 2 6 0 -5.644502 -0.990806 -0.144278 3 6 0 -6.638486 -0.901851 -1.311567 4 6 0 -8.061462 -0.713761 -0.763221 5 6 0 -8.073721 0.524629 0.092258 6 1 0 -6.604978 -1.861233 -1.837133 7 1 0 -8.745720 -0.601708 -1.611153 8 1 0 -8.909929 1.212982 0.100255 9 1 0 -5.683604 -1.976947 0.314931 10 8 0 -5.869298 0.004350 0.876818 11 8 0 -4.304401 -0.680011 -0.522017 12 8 0 -6.290885 0.107758 -2.245472 13 1 0 -5.779215 0.804560 -1.798556 14 8 0 -8.345583 -1.897827 -0.009427 15 1 0 -9.242070 -1.831166 0.358919 16 6 0 -6.758006 2.085728 1.536394 17 8 0 -7.882020 2.784669 1.756545 18 8 0 -5.640166 2.469042 1.858656 19 6 0 -7.738063 4.068344 2.403569 20 1 0 -8.752793 4.453595 2.490367 21 1 0 -7.285347 3.945560 3.389913 22 1 0 -7.122943 4.734555 1.793530 23 6 0 -2.508147 -0.319653 -1.994314 24 6 0 -1.412403 -1.373413 -0.078598 25 6 0 -1.686734 -2.653328 -0.876714 26 6 0 -3.142396 -2.671188 -1.428048 27 6 0 -3.699563 -1.248578 -1.682225 28 1 0 -1.897901 -0.764128 -2.780243 29 1 0 -1.561061 -3.479629 -0.167597 30 1 0 -3.087439 -3.203261 -2.387106 31 1 0 -4.413745 -1.243234 -2.514980 32 1 0 -2.042223 -1.435670 0.818187 33 8 0 -1.729786 -0.162668 -0.784047 34 8 0 -0.095592 -1.280833 0.396709 35 8 0 -0.775016 -2.827469 -1.950495 36 1 0 -0.019465 -3.312738 -1.578027 37 8 0 -4.045134 -3.298437 -0.537240 38 1 0 -3.868992 -4.252786 -0.541367 39 6 0 -2.853641 1.125818 -2.390622 40 8 0 -2.162097 1.493339 -3.458928 41 8 0 -3.629017 1.864548 -1.801604 42 6 0 1.822973 0.088041 0.687129 43 6 0 3.744179 -1.214355 0.117908 44 6 0 3.189688 -1.061915 -1.319800 45 6 0 1.685243 -1.361559 -1.379857 46 6 0 0.870303 -0.503348 -0.354078 47 1 0 2.359154 0.908863 0.207579 48 1 0 3.707366 -1.780965 -1.963244 49 1 0 1.352520 -1.102490 -2.387029 50 1 0 0.373193 0.311396 -0.875167 51 1 0 4.050472 -2.245686 0.315163 52 8 0 2.750139 -0.925011 1.106922 53 8 0 4.836356 -0.346599 0.252830 54 8 0 3.367012 0.264495 -1.801474 55 1 0 4.255683 0.530990 -1.499417 56 8 0 1.409324 -2.753056 -1.257415 57 1 0 1.464659 -3.000296 -0.319776 58 6 0 1.007073 0.733321 1.807788 59 8 0 0.742181 0.145412 2.981617 60 8 0 0.512751 1.820657 1.572693 61 6 0 1.280243 -1.137578 3.388651 62 1 0 1.017970 -1.908021 2.661815 63 1 0 2.362000 -1.082958 3.510384 64 1 0 0.799178 -1.339157 4.345971 65 6 0 7.233665 -0.578404 0.064073 66 6 0 7.541364 1.618450 0.947774 67 6 0 6.360267 1.467803 1.923338 68 6 0 6.134760 -0.022182 2.251874 69 6 0 6.006316 -0.816422 0.949979 70 1 0 8.117427 -0.945678 0.604334 71 1 0 5.465885 1.854579 1.422758 72 1 0 7.002376 -0.398345 2.806715 73 1 0 5.908821 -1.884741 1.175242 74 1 0 7.607638 2.643153 0.568801 75 8 0 7.381829 0.818730 -0.220418 76 8 0 8.700426 1.265443 1.676949 77 1 0 9.481550 1.613206 1.217121 78 8 0 6.547993 2.274318 3.062662 79 1 0 7.429103 2.057121 3.414997 80 8 0 5.021414 -0.262016 3.088033 81 1 0 4.246196 0.119569 2.645703 82 6 0 7.142232 -1.346339 -1.265214 83 8 0 8.116695 -1.193998 -2.178241 84 8 0 6.241662 -2.127558 -1.478919 85 6 0 9.280935 -0.362783 -1.997530 86 1 0 9.953150 -0.646017 -2.807948 87 1 0 9.016045 0.691471 -2.072922 88 1 0 9.771092 -0.561523 -1.039505 89 6 0 -2.323814 2.863765 -3.903434 90 1 0 -3.369064 3.056381 -4.151911 91 1 0 -1.993914 3.544880 -3.115968 92 1 0 -1.691376 2.953264 -4.784985 93 19 0 -3.491266 1.647095 0.845236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1107786 0.0216734 0.0203598 Leave Link 202 at Thu Oct 23 03:38:22 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8724.1756139638 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 03:38:22 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.42D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 728 735 736 746 754 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 03:38:25 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:38:25 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.011074 0.039885 0.023925 Rot= 0.999978 -0.006516 0.000516 0.001411 Ang= -0.77 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83059055860 Leave Link 401 at Thu Oct 23 03:38:43 2014, MaxMem= 1048576000 cpu: 140.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.34041603157 DIIS: error= 9.77D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.34041603157 IErMin= 1 ErrMin= 9.77D-03 ErrMax= 9.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-01 BMatP= 3.78D-01 IDIUse=3 WtCom= 9.02D-01 WtEn= 9.77D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.875 Goal= None Shift= 0.000 GapD= 0.875 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.18D-03 MaxDP=5.97D-02 OVMax= 8.75D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.18D-03 CP: 9.93D-01 E= -3496.02970311971 Delta-E= -0.689287088140 Rises=F Damp=F DIIS: error= 2.13D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.02970311971 IErMin= 2 ErrMin= 2.13D-03 ErrMax= 2.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-02 BMatP= 3.78D-01 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.13D-02 Coeff-Com: -0.137D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.134D-01 0.101D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=3.10D-04 MaxDP=2.63D-02 DE=-6.89D-01 OVMax= 1.96D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.06D-04 CP: 9.91D-01 1.04D+00 E= -3496.02084151333 Delta-E= 0.008861606379 Rises=F Damp=F DIIS: error= 2.98D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.02970311971 IErMin= 2 ErrMin= 2.13D-03 ErrMax= 2.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-02 BMatP= 1.51D-02 IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01 Coeff-Com: -0.475D-01 0.636D+00 0.412D+00 Coeff-En: 0.000D+00 0.618D+00 0.382D+00 Coeff: -0.735D-02 0.620D+00 0.387D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.78D-04 MaxDP=1.76D-02 DE= 8.86D-03 OVMax= 1.60D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 6.08D-05 CP: 9.92D-01 1.07D+00 4.64D-01 E= -3496.04481807989 Delta-E= -0.023976566557 Rises=F Damp=F DIIS: error= 6.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04481807989 IErMin= 4 ErrMin= 6.00D-04 ErrMax= 6.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-04 BMatP= 1.51D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.00D-03 Coeff-Com: -0.196D-01 0.215D+00 0.168D+00 0.637D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.195D-01 0.213D+00 0.167D+00 0.639D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=3.25D-05 MaxDP=3.88D-03 DE=-2.40D-02 OVMax= 5.53D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.80D-05 CP: 9.92D-01 1.08D+00 4.84D-01 7.83D-01 E= -3496.04497054653 Delta-E= -0.000152466640 Rises=F Damp=F DIIS: error= 3.61D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04497054653 IErMin= 5 ErrMin= 3.61D-04 ErrMax= 3.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-04 BMatP= 4.04D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 Coeff-Com: -0.622D-02 0.514D-01 0.533D-01 0.450D+00 0.451D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.370D+00 0.630D+00 Coeff: -0.620D-02 0.512D-01 0.531D-01 0.450D+00 0.452D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=2.06D-03 DE=-1.52D-04 OVMax= 3.08D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 9.01D-06 CP: 9.92D-01 1.08D+00 4.86D-01 8.87D-01 5.78D-01 E= -3496.04515225809 Delta-E= -0.000181711561 Rises=F Damp=F DIIS: error= 9.40D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04515225809 IErMin= 6 ErrMin= 9.40D-05 ErrMax= 9.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 2.49D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.288D-02 0.903D-02 0.160D+00 0.229D+00 0.599D+00 Coeff: -0.108D-02 0.288D-02 0.903D-02 0.160D+00 0.229D+00 0.599D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=4.46D-06 MaxDP=4.43D-04 DE=-1.82D-04 OVMax= 6.22D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.02D-06 CP: 9.92D-01 1.08D+00 4.88D-01 9.02D-01 6.25D-01 CP: 6.89D-01 E= -3496.04515958552 Delta-E= -0.000007327428 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04515958552 IErMin= 7 ErrMin= 2.31D-05 ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-03-0.574D-02-0.237D-02 0.269D-01 0.641D-01 0.337D+00 Coeff-Com: 0.579D+00 Coeff: 0.258D-03-0.574D-02-0.237D-02 0.269D-01 0.641D-01 0.337D+00 Coeff: 0.579D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=1.59D-04 DE=-7.33D-06 OVMax= 2.18D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 9.92D-01 1.08D+00 4.88D-01 9.07D-01 6.33D-01 CP: 7.60D-01 7.09D-01 E= -3496.04516086319 Delta-E= -0.000001277676 Rises=F Damp=F DIIS: error= 5.97D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04516086319 IErMin= 8 ErrMin= 5.97D-06 ErrMax= 5.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-03-0.304D-02-0.188D-02-0.291D-03 0.113D-01 0.113D+00 Coeff-Com: 0.278D+00 0.602D+00 Coeff: 0.210D-03-0.304D-02-0.188D-02-0.291D-03 0.113D-01 0.113D+00 Coeff: 0.278D+00 0.602D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=4.89D-07 MaxDP=3.62D-05 DE=-1.28D-06 OVMax= 8.15D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.75D-07 CP: 9.92D-01 1.08D+00 4.88D-01 9.07D-01 6.35D-01 CP: 7.79D-01 7.49D-01 7.92D-01 E= -3496.04516094592 Delta-E= -0.000000082729 Rises=F Damp=F DIIS: error= 2.82D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04516094592 IErMin= 9 ErrMin= 2.82D-06 ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.675D-04-0.700D-03-0.607D-03-0.404D-02-0.357D-02 0.912D-02 Coeff-Com: 0.584D-01 0.314D+00 0.628D+00 Coeff: 0.675D-04-0.700D-03-0.607D-03-0.404D-02-0.357D-02 0.912D-02 Coeff: 0.584D-01 0.314D+00 0.628D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=1.52D-05 DE=-8.27D-08 OVMax= 3.64D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 9.92D-01 1.08D+00 4.88D-01 9.08D-01 6.36D-01 CP: 7.82D-01 7.68D-01 8.68D-01 8.06D-01 E= -3496.04516095962 Delta-E= -0.000000013695 Rises=F Damp=F DIIS: error= 9.69D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04516095962 IErMin=10 ErrMin= 9.69D-07 ErrMax= 9.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 1.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-04-0.737D-04-0.151D-03-0.231D-02-0.329D-02-0.729D-02 Coeff-Com: 0.308D-02 0.117D+00 0.365D+00 0.528D+00 Coeff: 0.170D-04-0.737D-04-0.151D-03-0.231D-02-0.329D-02-0.729D-02 Coeff: 0.308D-02 0.117D+00 0.365D+00 0.528D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=7.33D-08 MaxDP=9.22D-06 DE=-1.37D-08 OVMax= 1.44D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.25D-08 CP: 9.92D-01 1.08D+00 4.88D-01 9.08D-01 6.36D-01 CP: 7.82D-01 7.72D-01 8.87D-01 8.63D-01 7.07D-01 E= -3496.04516096192 Delta-E= -0.000000002303 Rises=F Damp=F DIIS: error= 4.82D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.04516096192 IErMin=11 ErrMin= 4.82D-07 ErrMax= 4.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-10 BMatP= 2.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-05 0.106D-03 0.285D-04-0.745D-03-0.154D-02-0.717D-02 Coeff-Com: -0.105D-01 0.142D-01 0.117D+00 0.357D+00 0.532D+00 Coeff: -0.297D-05 0.106D-03 0.285D-04-0.745D-03-0.154D-02-0.717D-02 Coeff: -0.105D-01 0.142D-01 0.117D+00 0.357D+00 0.532D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=3.08D-06 DE=-2.30D-09 OVMax= 5.45D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 9.92D-01 1.08D+00 4.88D-01 9.08D-01 6.36D-01 CP: 7.82D-01 7.73D-01 8.96D-01 8.83D-01 7.72D-01 CP: 6.04D-01 E= -3496.04516096217 Delta-E= -0.000000000247 Rises=F Damp=F DIIS: error= 8.35D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.04516096217 IErMin=12 ErrMin= 8.35D-08 ErrMax= 8.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-11 BMatP= 7.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-05 0.581D-04 0.276D-04-0.154D-03-0.445D-03-0.283D-02 Coeff-Com: -0.537D-02-0.384D-02 0.236D-01 0.127D+00 0.268D+00 0.594D+00 Coeff: -0.286D-05 0.581D-04 0.276D-04-0.154D-03-0.445D-03-0.283D-02 Coeff: -0.537D-02-0.384D-02 0.236D-01 0.127D+00 0.268D+00 0.594D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=8.22D-09 MaxDP=8.69D-07 DE=-2.47D-10 OVMax= 1.19D-06 SCF Done: E(RB3LYP) = -3496.04516096 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0074 KE= 3.470255009764D+03 PE=-2.562230860801D+04 EE= 9.931832823315D+03 Leave Link 502 at Thu Oct 23 03:43:47 2014, MaxMem= 1048576000 cpu: 2423.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:43:48 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 03:43:48 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 03:44:58 2014, MaxMem= 1048576000 cpu: 557.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.45507607D+00 8.61069301D-01-2.87167046D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002581815 0.000440501 0.002239314 2 6 0.003493388 0.000034717 -0.001477101 3 6 0.003244266 -0.002473866 -0.000708268 4 6 -0.001973309 -0.000778601 0.002340053 5 6 0.000594519 0.000370329 -0.001047533 6 1 -0.000202327 0.000085344 -0.000764047 7 1 -0.000528511 -0.000069517 -0.000867073 8 1 -0.000019844 -0.000019771 -0.000494001 9 1 -0.001547173 0.002645023 0.002868935 10 8 -0.000083870 0.000584239 -0.004469686 11 8 -0.003979120 0.000039310 0.004766927 12 8 -0.002582607 0.001790665 0.000980435 13 1 -0.000940307 -0.001037310 -0.001389624 14 8 -0.000042749 0.000337151 -0.001954254 15 1 0.001123711 0.000595699 -0.000744761 16 6 -0.005487525 0.008780614 0.004927468 17 8 0.007294467 -0.009277265 -0.002646919 18 8 -0.006661594 0.003488932 0.002851036 19 6 0.000535924 0.000289824 0.000123713 20 1 0.000103188 0.000152477 0.000094439 21 1 0.000156889 -0.000163139 -0.000175484 22 1 0.000045130 -0.000321874 0.000040069 23 6 0.000834290 -0.001260543 0.008684880 24 6 -0.004293130 0.002497377 -0.000138607 25 6 0.004283892 -0.000622023 -0.010803958 26 6 0.003954840 0.000225522 0.001592279 27 6 -0.000167788 0.004616743 -0.006679127 28 1 0.001756699 -0.000889918 -0.001823445 29 1 -0.004856537 -0.001191548 0.003315834 30 1 -0.000047004 0.001192464 -0.000496100 31 1 0.002168395 -0.001152777 0.001534657 32 1 0.000007660 0.004197832 0.001160232 33 8 -0.006580574 -0.003978476 -0.002166078 34 8 0.007862231 0.003130123 -0.005071298 35 8 -0.046027327 -0.001067425 -0.005992691 36 1 0.004322678 0.009883986 -0.011986917 37 8 -0.003098599 -0.003724247 0.001364937 38 1 -0.000406195 0.000431350 -0.000178341 39 6 -0.001101085 -0.003425141 -0.005685967 40 8 0.000573526 -0.001054877 -0.000640733 41 8 -0.000784151 -0.000649740 0.002949782 42 6 0.003784269 -0.001253734 0.000287980 43 6 -0.002255084 -0.001736630 0.001070526 44 6 0.001145395 -0.002423719 0.000359427 45 6 -0.008777081 0.003101649 -0.005114469 46 6 0.001705782 -0.002922511 0.001734276 47 1 0.000885892 0.000607550 0.001036711 48 1 0.001430774 -0.000370350 0.000320057 49 1 -0.000266394 -0.001071694 -0.000145046 50 1 -0.001046098 -0.000702082 0.001671263 51 1 -0.000615863 0.000934630 -0.000746887 52 8 -0.000610552 0.002218669 0.000073642 53 8 0.002081868 -0.000571300 -0.000778292 54 8 -0.000666140 -0.001132480 0.001583748 55 1 -0.000722801 -0.000181998 -0.001466599 56 8 0.043390872 -0.007121822 0.019755018 57 1 0.005549616 0.003264940 0.002722629 58 6 -0.004400035 0.001969380 0.003785787 59 8 0.004620385 -0.001520845 -0.000956817 60 8 -0.002611006 -0.002334014 -0.001285868 61 6 -0.002111571 0.001423515 -0.000611944 62 1 0.000405934 0.000390139 0.000989609 63 1 -0.000498799 -0.000907840 0.000947784 64 1 0.000078363 0.000006694 0.000316811 65 6 -0.001753405 0.000942607 -0.002700379 66 6 0.001209688 -0.001090241 -0.000115825 67 6 -0.001124639 0.001148270 0.000849304 68 6 0.000311684 -0.001650145 0.002607220 69 6 0.001573854 -0.000298719 -0.003185989 70 1 0.001177048 0.000278313 0.000972907 71 1 0.000225989 -0.000418980 -0.000008917 72 1 0.000024593 0.000179723 -0.000236637 73 1 -0.000660905 0.001119859 -0.000735196 74 1 -0.000502611 0.000124267 0.000631175 75 8 0.000022534 -0.001391182 0.001079533 76 8 0.000323081 0.000871771 -0.000820174 77 1 -0.000638505 -0.000202127 0.000410047 78 8 0.001801329 0.000106597 0.000144246 79 1 -0.000927408 0.000059541 0.000080878 80 8 0.000395434 0.003656383 0.001431343 81 1 -0.001092742 -0.001475269 -0.001113494 82 6 0.003538226 0.001493357 0.002017939 83 8 -0.001395378 0.000194681 -0.000443511 84 8 0.000366137 -0.000754560 -0.001456660 85 6 -0.001870963 -0.001787307 0.000297478 86 1 -0.000156292 -0.000199978 -0.000120197 87 1 -0.000027534 0.000236024 0.000047037 88 1 -0.000383548 0.000229264 0.000426445 89 6 0.000079741 -0.000285815 -0.000577992 90 1 -0.000153089 -0.000030290 0.000178490 91 1 -0.000210903 0.000280089 -0.000320783 92 1 0.000024242 -0.000137499 0.000219014 93 19 0.010964064 -0.003516941 0.001460375 ------------------------------------------------------------------- Cartesian Forces: Max 0.046027327 RMS 0.004804608 Leave Link 716 at Thu Oct 23 03:44:58 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097083735 RMS 0.010933551 Search for a local minimum. Step number 18 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10934D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 17 DE= 1.66D-02 DEPred=-1.38D-02 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.29D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58561. Iteration 1 RMS(Cart)= 0.26043513 RMS(Int)= 0.00843568 Iteration 2 RMS(Cart)= 0.02950210 RMS(Int)= 0.00014939 Iteration 3 RMS(Cart)= 0.00035423 RMS(Int)= 0.00012453 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012453 ITry= 1 IFail=0 DXMaxC= 1.02D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53041 0.00336 -0.00025 0.00000 -0.00039 2.53002 R2 2.59086 -0.00408 -0.00237 0.00000 -0.00239 2.58847 R3 2.80996 0.00186 0.00524 0.00000 0.00526 2.81521 R4 6.77427 0.00481 -0.06936 0.00000 -0.06930 6.70497 R5 2.90212 0.00159 0.01738 0.00000 0.01753 2.91965 R6 2.05701 -0.00113 -0.00036 0.00000 -0.00036 2.05665 R7 2.72770 -0.00041 -0.00726 0.00000 -0.00711 2.72059 R8 2.69586 -0.00471 -0.00620 0.00000 -0.00620 2.68966 R9 2.90362 -0.00083 -0.00066 0.00000 -0.00069 2.90293 R10 2.06816 0.00029 -0.00017 0.00000 -0.00017 2.06799 R11 2.68069 -0.00006 -0.00300 0.00000 -0.00300 2.67769 R12 2.84440 0.00299 0.00113 0.00000 0.00100 2.84540 R13 2.06988 0.00099 0.00062 0.00000 0.00062 2.07050 R14 2.70630 -0.00241 -0.00421 0.00000 -0.00421 2.70209 R15 2.04679 0.00000 0.00047 0.00000 0.00047 2.04726 R16 2.69588 0.00525 0.00784 0.00000 0.00784 2.70372 R17 1.83904 -0.00188 0.00025 0.00000 0.00025 1.83929 R18 1.83587 -0.00128 -0.00237 0.00000 -0.00237 1.83349 R19 2.53561 -0.01209 -0.01266 0.00000 -0.01266 2.52295 R20 2.31470 -0.00104 0.00963 0.00000 0.00954 2.32424 R21 6.36411 0.00128 -0.06206 0.00000 -0.06196 6.30215 R22 2.73010 0.00008 0.00580 0.00000 0.00580 2.73591 R23 4.75084 0.00548 -0.05972 0.00000 -0.05991 4.69093 R24 2.05766 -0.00003 -0.00046 0.00000 -0.00046 2.05720 R25 2.06396 -0.00007 -0.00148 0.00000 -0.00148 2.06248 R26 2.06522 -0.00019 -0.00177 0.00000 -0.00177 2.06345 R27 2.91519 -0.00725 -0.00801 0.00000 -0.00801 2.90718 R28 2.05941 0.00266 0.00369 0.00000 0.00369 2.06309 R29 2.73537 -0.00912 -0.00230 0.00000 -0.00228 2.73309 R30 2.90663 -0.00363 0.00108 0.00000 0.00108 2.90770 R31 2.89716 0.02421 0.00823 0.00000 0.00827 2.90543 R32 2.07420 0.00071 0.00177 0.00000 0.00177 2.07598 R33 2.71509 -0.00071 0.00313 0.00000 0.00319 2.71828 R34 2.65133 0.05237 -0.00842 0.00000 -0.00842 2.64292 R35 2.94169 -0.00138 0.00503 0.00000 0.00498 2.94667 R36 2.07131 0.00249 0.00120 0.00000 0.00120 2.07251 R37 2.68219 -0.01427 -0.00023 0.00000 -0.00023 2.68196 R38 2.92685 -0.00722 -0.00475 0.00000 -0.00483 2.92202 R39 2.07519 -0.00015 0.00116 0.00000 0.00116 2.07634 R40 2.67376 0.00444 -0.00068 0.00000 -0.00068 2.67308 R41 2.07317 -0.00258 -0.00373 0.00000 -0.00373 2.06943 R42 2.73920 0.00922 -0.00235 0.00000 -0.00235 2.73685 R43 1.83710 -0.00617 -0.00497 0.00000 -0.00497 1.83213 R44 1.83394 -0.00050 -0.00167 0.00000 -0.00167 1.83227 R45 2.50314 0.00074 0.00212 0.00000 0.00212 2.50526 R46 2.30970 0.00153 0.00072 0.00000 0.00072 2.31042 R47 2.73965 0.00002 -0.00133 0.00000 -0.00133 2.73832 R48 2.89161 0.00887 0.01189 0.00000 0.01193 2.90354 R49 2.06249 0.00044 0.00110 0.00000 0.00110 2.06359 R50 2.71367 -0.00509 -0.00179 0.00000 -0.00181 2.71186 R51 2.88946 0.00433 -0.00286 0.00000 -0.00286 2.88660 R52 2.92615 -0.00424 0.00045 0.00000 0.00041 2.92656 R53 2.06696 -0.00119 -0.00340 0.00000 -0.00340 2.06356 R54 2.70567 -0.00441 -0.00082 0.00000 -0.00088 2.70479 R55 2.64835 0.00239 0.00239 0.00000 0.00239 2.65074 R56 2.90105 -0.00160 0.00238 0.00000 0.00239 2.90345 R57 2.06927 0.00073 0.00110 0.00000 0.00110 2.07037 R58 2.68768 -0.00144 -0.00145 0.00000 -0.00145 2.68623 R59 2.95963 0.01947 0.00246 0.00000 0.00253 2.96215 R60 2.06337 -0.00004 0.00254 0.00000 0.00254 2.06590 R61 2.69071 -0.00378 -0.00819 0.00000 -0.00819 2.68252 R62 2.05491 -0.00085 0.00324 0.00000 0.00324 2.05815 R63 2.72249 -0.00007 0.00246 0.00000 0.00246 2.72495 R64 1.84381 -0.00116 -0.00304 0.00000 -0.00304 1.84077 R65 1.83542 0.00211 -0.00144 0.00000 -0.00144 1.83399 R66 2.53088 0.00037 -0.00283 0.00000 -0.00283 2.52805 R67 2.30044 -0.00078 -0.00350 0.00000 -0.00350 2.29694 R68 2.73929 -0.00114 -0.00696 0.00000 -0.00696 2.73233 R69 2.06202 -0.00103 -0.00083 0.00000 -0.00083 2.06118 R70 2.05971 -0.00043 0.00086 0.00000 0.00086 2.06057 R71 2.06017 0.00024 0.00040 0.00000 0.00040 2.06057 R72 2.89558 -0.00042 0.01043 0.00000 0.01043 2.90601 R73 2.07681 0.00133 0.00078 0.00000 0.00078 2.07760 R74 2.70889 -0.00115 0.00189 0.00000 0.00190 2.71078 R75 2.90618 -0.00037 0.00422 0.00000 0.00422 2.91040 R76 2.90883 0.00010 -0.00197 0.00000 -0.00197 2.90687 R77 2.06839 -0.00013 0.00005 0.00000 0.00005 2.06844 R78 2.69223 0.00037 -0.00007 0.00000 -0.00006 2.69217 R79 2.67230 -0.00064 -0.00254 0.00000 -0.00254 2.66975 R80 2.91462 -0.00003 0.00061 0.00000 0.00060 2.91522 R81 2.07017 -0.00033 0.00091 0.00000 0.00091 2.07108 R82 2.66161 0.00039 -0.00110 0.00000 -0.00110 2.66051 R83 2.89211 0.00361 0.00522 0.00000 0.00522 2.89733 R84 2.07191 -0.00016 0.00065 0.00000 0.00065 2.07255 R85 2.66995 0.00037 -0.00286 0.00000 -0.00286 2.66709 R86 2.07143 -0.00118 -0.00095 0.00000 -0.00095 2.07048 R87 1.83463 -0.00078 -0.00199 0.00000 -0.00199 1.83264 R88 1.83962 -0.00082 -0.00211 0.00000 -0.00211 1.83750 R89 1.83433 0.00080 -0.00191 0.00000 -0.00191 1.83242 R90 2.53984 -0.00307 -0.00540 0.00000 -0.00540 2.53444 R91 2.28883 0.00047 -0.00024 0.00000 -0.00024 2.28859 R92 2.72477 -0.00277 -0.00289 0.00000 -0.00289 2.72188 R93 2.06047 0.00005 -0.00027 0.00000 -0.00027 2.06020 R94 2.05911 0.00023 -0.00009 0.00000 -0.00009 2.05902 R95 2.06799 0.00016 0.00028 0.00000 0.00028 2.06827 R96 2.06265 0.00010 0.00041 0.00000 0.00041 2.06306 R97 2.06392 -0.00012 -0.00016 0.00000 -0.00016 2.06375 R98 2.05722 -0.00017 -0.00008 0.00000 -0.00008 2.05714 A1 2.17072 -0.00026 -0.00290 0.00000 -0.00286 2.16786 A2 2.17112 0.00136 -0.00201 0.00000 -0.00200 2.16911 A3 2.59111 0.00361 -0.01754 0.00000 -0.01719 2.57392 A4 1.93863 -0.00105 0.00600 0.00000 0.00610 1.94473 A5 0.86502 -0.00191 0.02839 0.00000 0.02787 0.89289 A6 1.92824 0.00387 0.00626 0.00000 0.00609 1.93433 A7 1.97900 0.00207 0.01135 0.00000 0.01222 1.99121 A8 1.97591 -0.00618 -0.00597 0.00000 -0.00621 1.96970 A9 1.89712 -0.00512 -0.01300 0.00000 -0.01321 1.88391 A10 1.92071 0.00376 -0.00125 0.00000 -0.00113 1.91957 A11 1.75525 0.00131 0.00145 0.00000 0.00108 1.75633 A12 1.91266 -0.00045 0.00743 0.00000 0.00804 1.92069 A13 1.86964 0.00116 0.00174 0.00000 0.00153 1.87118 A14 1.96387 0.00199 0.00362 0.00000 0.00344 1.96731 A15 1.88288 0.00115 0.00124 0.00000 0.00108 1.88396 A16 1.95493 -0.00337 -0.01036 0.00000 -0.01054 1.94439 A17 1.87574 -0.00028 -0.00357 0.00000 -0.00344 1.87230 A18 1.88713 -0.00017 -0.00147 0.00000 -0.00112 1.88601 A19 1.89103 -0.00053 0.00201 0.00000 0.00190 1.89293 A20 1.84456 -0.00003 -0.00068 0.00000 -0.00079 1.84378 A21 1.92914 0.00115 0.00150 0.00000 0.00135 1.93049 A22 1.96003 -0.00011 -0.00099 0.00000 -0.00102 1.95901 A23 1.94777 -0.00040 -0.00040 0.00000 -0.00034 1.94743 A24 2.06121 0.00018 -0.00172 0.00000 -0.00126 2.05995 A25 2.08676 0.00028 0.00284 0.00000 0.00269 2.08945 A26 2.13337 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3.01633 0.00210 0.03645 0.00000 0.03648 3.05281 D164 -1.19699 0.00083 0.03912 0.00000 0.03916 -1.15783 D165 0.79304 -0.00073 0.04217 0.00000 0.04217 0.83521 D166 -1.18409 0.00164 0.04007 0.00000 0.04007 -1.14402 D167 0.88578 0.00037 0.04274 0.00000 0.04275 0.92853 D168 2.87580 -0.00119 0.04579 0.00000 0.04576 2.92156 D169 0.71017 -0.00036 0.03514 0.00000 0.03501 0.74518 D170 2.84023 0.00120 0.02596 0.00000 0.02609 2.86632 D171 -1.38943 0.00098 0.03293 0.00000 0.03293 -1.35651 D172 -2.33500 -0.00130 -0.06922 0.00000 -0.06921 -2.40421 D173 -0.28423 -0.00240 -0.06905 0.00000 -0.06912 -0.35335 D174 1.79526 -0.00976 -0.07176 0.00000 -0.07171 1.72356 D175 1.89522 -0.00261 -0.06074 0.00000 -0.06079 1.83443 D176 -2.33720 -0.00371 -0.06058 0.00000 -0.06070 -2.39790 D177 -0.25770 -0.01107 -0.06329 0.00000 -0.06328 -0.32099 D178 -0.11233 -0.02849 -0.07673 0.00000 -0.07669 -0.18902 D179 1.93844 -0.02959 -0.07657 0.00000 -0.07660 1.86184 D180 -2.26525 -0.03695 -0.07927 0.00000 -0.07919 -2.34444 D181 1.38165 -0.00014 -0.05459 0.00000 -0.05440 1.32725 D182 -0.84106 0.00263 -0.04570 0.00000 -0.04589 -0.88695 D183 -2.88850 -0.01020 -0.06202 0.00000 -0.06201 -2.95051 D184 2.23317 -0.00058 -0.04619 0.00000 -0.04619 2.18698 D185 -1.96444 -0.00040 -0.04547 0.00000 -0.04547 -2.00991 D186 0.12931 -0.00059 -0.04856 0.00000 -0.04856 0.08074 D187 0.08823 -0.00025 -0.01522 0.00000 -0.01523 0.07300 D188 -3.12785 -0.00140 -0.00272 0.00000 -0.00270 -3.13056 D189 -0.99558 -0.00020 0.05262 0.00000 0.05261 -0.94297 D190 1.14454 0.00086 0.05207 0.00000 0.05207 1.19661 D191 -3.06480 0.00017 0.05003 0.00000 0.05003 -3.01477 D192 -3.13622 -0.00022 0.00090 0.00000 0.00092 -3.13530 D193 1.08364 -0.00028 -0.00241 0.00000 -0.00240 1.08124 D194 -1.02999 -0.00060 0.00007 0.00000 0.00008 -1.02991 D195 1.05020 0.00034 0.00331 0.00000 0.00331 1.05351 D196 -1.01313 0.00028 0.00001 0.00000 0.00000 -1.01313 D197 -3.12676 -0.00004 0.00249 0.00000 0.00248 -3.12428 D198 -1.06763 -0.00025 0.00987 0.00000 0.00986 -1.05777 D199 -3.13096 -0.00031 0.00657 0.00000 0.00655 -3.12441 D200 1.03860 -0.00063 0.00905 0.00000 0.00903 1.04763 D201 1.04039 0.00022 0.01154 0.00000 0.01155 1.05194 D202 -1.03583 0.00031 0.01070 0.00000 0.01070 -1.02512 D203 -3.09159 -0.00005 0.01392 0.00000 0.01391 -3.07768 D204 3.09075 -0.00030 0.01366 0.00000 0.01367 3.10442 D205 -0.10782 -0.00018 0.02103 0.00000 0.02103 -0.08679 D206 -1.12251 -0.00017 0.02516 0.00000 0.02517 -1.09734 D207 1.96210 -0.00006 0.03254 0.00000 0.03253 1.99463 D208 0.95610 -0.00017 0.02138 0.00000 0.02138 0.97748 D209 -2.24247 -0.00005 0.02876 0.00000 0.02874 -2.21373 D210 2.97028 -0.00009 0.00297 0.00000 0.00297 2.97326 D211 0.90855 0.00016 0.00536 0.00000 0.00536 0.91390 D212 -1.10688 0.00002 0.00411 0.00000 0.00411 -1.10277 D213 0.93932 -0.00008 0.00319 0.00000 0.00320 0.94252 D214 -1.12241 0.00018 0.00557 0.00000 0.00558 -1.11683 D215 -3.13783 0.00003 0.00432 0.00000 0.00433 -3.13350 D216 -1.20132 -0.00041 0.00068 0.00000 0.00069 -1.20063 D217 3.02013 -0.00016 0.00307 0.00000 0.00307 3.02320 D218 1.00471 -0.00030 0.00182 0.00000 0.00182 1.00653 D219 -1.01212 -0.00033 -0.01469 0.00000 -0.01469 -1.02681 D220 -3.11088 0.00039 -0.01106 0.00000 -0.01106 -3.12194 D221 1.06949 0.00033 -0.01116 0.00000 -0.01116 1.05833 D222 -2.82151 0.00047 0.02475 0.00000 0.02475 -2.79676 D223 -0.71344 -0.00032 0.02175 0.00000 0.02175 -0.69169 D224 1.31806 0.00001 0.02505 0.00000 0.02504 1.34310 D225 -0.91919 0.00033 0.00274 0.00000 0.00274 -0.91645 D226 1.14976 0.00013 -0.00406 0.00000 -0.00406 1.14570 D227 -3.08589 -0.00025 -0.00687 0.00000 -0.00687 -3.09276 D228 1.13162 0.00017 0.00071 0.00000 0.00072 1.13234 D229 -3.08262 -0.00002 -0.00609 0.00000 -0.00609 -3.08870 D230 -1.03508 -0.00040 -0.00890 0.00000 -0.00890 -1.04398 D231 -3.09691 0.00058 0.00245 0.00000 0.00245 -3.09446 D232 -1.02797 0.00039 -0.00435 0.00000 -0.00435 -1.03231 D233 1.01957 0.00001 -0.00716 0.00000 -0.00716 1.01241 D234 -0.91777 -0.00014 -0.02285 0.00000 -0.02285 -0.94062 D235 1.25270 -0.00036 -0.02286 0.00000 -0.02286 1.22984 D236 -2.95006 -0.00017 -0.02276 0.00000 -0.02276 -2.97282 D237 -1.10505 -0.00054 -0.00646 0.00000 -0.00645 -1.11150 D238 0.96443 -0.00005 -0.00357 0.00000 -0.00357 0.96087 D239 3.07998 0.00015 -0.00314 0.00000 -0.00314 3.07684 D240 3.10612 -0.00020 -0.00310 0.00000 -0.00310 3.10302 D241 -1.10759 0.00030 -0.00021 0.00000 -0.00021 -1.10780 D242 1.00796 0.00050 0.00021 0.00000 0.00021 1.00817 D243 1.09670 -0.00137 -0.00387 0.00000 -0.00388 1.09282 D244 -3.11700 -0.00088 -0.00099 0.00000 -0.00100 -3.11800 D245 -1.00146 -0.00067 -0.00056 0.00000 -0.00057 -1.00203 D246 0.99116 0.00125 -0.02570 0.00000 -0.02569 0.96547 D247 -1.16589 0.00158 -0.03290 0.00000 -0.03291 -1.19880 D248 3.07330 0.00064 -0.02911 0.00000 -0.02911 3.04419 D249 0.01803 0.00021 -0.00284 0.00000 -0.00281 0.01521 D250 -3.06760 -0.00003 -0.01070 0.00000 -0.01073 -3.07834 D251 2.92207 -0.00027 0.02904 0.00000 0.02904 2.95111 D252 -1.28284 -0.00017 0.03026 0.00000 0.03026 -1.25258 D253 0.86448 -0.00055 0.02937 0.00000 0.02937 0.89385 Item Value Threshold Converged? Maximum Force 0.097084 0.000450 NO RMS Force 0.010934 0.000300 NO Maximum Displacement 1.023927 0.001800 NO RMS Displacement 0.277321 0.001200 NO Predicted change in Energy=-1.687404D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:44:58 2014, MaxMem= 1048576000 cpu: 1.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.871664 0.717892 0.937788 2 6 0 -5.623359 -1.041815 -0.176320 3 6 0 -6.687238 -0.896772 -1.287259 4 6 0 -8.073659 -0.677111 -0.663245 5 6 0 -7.995484 0.528695 0.235149 6 1 0 -6.711329 -1.842155 -1.837925 7 1 0 -8.795049 -0.510211 -1.470844 8 1 0 -8.796400 1.255581 0.297150 9 1 0 -5.607190 -2.057710 0.213758 10 8 0 -5.806627 -0.143459 0.933645 11 8 0 -4.319953 -0.665154 -0.606512 12 8 0 -6.371239 0.124180 -2.217644 13 1 0 -5.866905 0.830030 -1.776337 14 8 0 -8.364039 -1.874630 0.062146 15 1 0 -9.251846 -1.802159 0.446749 16 6 0 -6.590111 1.927441 1.760630 17 8 0 -7.692425 2.599043 2.101674 18 8 0 -5.445381 2.270880 2.051125 19 6 0 -7.506488 3.831714 2.837890 20 1 0 -8.513364 4.205420 3.015767 21 1 0 -6.993225 3.630708 3.779881 22 1 0 -6.927623 4.541825 2.243778 23 6 0 -2.565597 -0.230657 -2.123365 24 6 0 -1.424008 -1.397776 -0.303519 25 6 0 -1.714476 -2.626559 -1.180781 26 6 0 -3.190204 -2.602175 -1.683855 27 6 0 -3.748067 -1.166340 -1.818451 28 1 0 -2.000795 -0.630243 -2.967893 29 1 0 -1.567754 -3.504005 -0.539402 30 1 0 -3.161368 -3.044166 -2.689375 31 1 0 -4.492700 -1.108750 -2.619352 32 1 0 -2.075949 -1.500747 0.574663 33 8 0 -1.718521 -0.149034 -0.953942 34 8 0 -0.128657 -1.329241 0.219328 35 8 0 -0.867437 -2.713003 -2.316241 36 1 0 -0.066997 -3.185071 -2.039807 37 8 0 -4.070535 -3.306782 -0.829778 38 1 0 -3.893553 -4.255828 -0.919785 39 6 0 -2.935740 1.232711 -2.421882 40 8 0 -2.182166 1.712449 -3.401439 41 8 0 -3.773012 1.894764 -1.825676 42 6 0 1.808499 0.039394 0.508371 43 6 0 3.767022 -1.280953 0.187198 44 6 0 3.282241 -1.316710 -1.283202 45 6 0 1.786131 -1.657216 -1.362882 46 6 0 0.913830 -0.657267 -0.528459 47 1 0 2.370806 0.814313 -0.016786 48 1 0 3.845682 -2.097213 -1.806336 49 1 0 1.509572 -1.574264 -2.417294 50 1 0 0.482949 0.102094 -1.179540 51 1 0 4.093011 -2.270323 0.514790 52 8 0 2.710644 -0.917856 1.082120 53 8 0 4.827737 -0.366564 0.267069 54 8 0 3.450906 -0.057624 -1.921086 55 1 0 4.329527 0.258455 -1.643634 56 8 0 1.529704 -3.010451 -1.019280 57 1 0 1.592876 -3.094785 -0.054512 58 6 0 0.946111 0.790802 1.520792 59 8 0 0.604001 0.305743 2.719688 60 8 0 0.499317 1.868312 1.179092 61 6 0 1.079084 -0.955269 3.243841 62 1 0 0.875458 -1.764669 2.541627 63 1 0 2.146089 -0.898767 3.461322 64 1 0 0.509998 -1.098405 4.162885 65 6 0 7.238669 -0.608510 0.279552 66 6 0 7.501781 1.717387 0.757515 67 6 0 6.259923 1.749657 1.664682 68 6 0 5.999414 0.346390 2.250181 69 6 0 5.949985 -0.683341 1.115318 70 1 0 8.087013 -0.857714 0.932950 71 1 0 5.403140 2.031902 1.042259 72 1 0 6.828868 0.081856 2.917179 73 1 0 5.831140 -1.688444 1.534954 74 1 0 7.601414 2.655593 0.202601 75 8 0 7.403829 0.714542 -0.249602 76 8 0 8.609877 1.508780 1.608711 77 1 0 9.417948 1.786888 1.150264 78 8 0 6.381892 2.756155 2.641523 79 1 0 7.225758 2.598960 3.098331 80 8 0 4.837496 0.271961 3.047901 81 1 0 4.097905 0.587807 2.506130 82 6 0 7.238611 -1.605510 -0.894308 83 8 0 8.278579 -1.628534 -1.740870 84 8 0 6.346144 -2.409397 -1.049091 85 6 0 9.435073 -0.778537 -1.619826 86 1 0 10.154652 -1.186345 -2.330079 87 1 0 9.185661 0.250461 -1.877025 88 1 0 9.860008 -0.823586 -0.612209 89 6 0 -2.358181 3.110813 -3.738143 90 1 0 -3.386453 3.291848 -4.057116 91 1 0 -2.120839 3.731187 -2.871269 92 1 0 -1.659561 3.298114 -4.551702 93 19 0 -3.403901 1.467205 0.889897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1100402 0.0219108 0.0203971 Leave Link 202 at Thu Oct 23 03:44:58 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8728.9210464225 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 03:44:58 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.33D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 731 735 741 747 756 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 03:45:01 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:45:01 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.004716 0.016188 0.010372 Rot= 0.999997 -0.002523 0.000192 0.000552 Ang= -0.30 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.006413 -0.023862 -0.013259 Rot= 0.999991 0.004206 -0.000282 -0.000818 Ang= 0.49 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.14D-01 Max alpha theta= 10.815 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 03:45:05 2014, MaxMem= 1048576000 cpu: 34.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06464369221 DIIS: error= 8.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06464369221 IErMin= 1 ErrMin= 8.23D-04 ErrMax= 8.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-03 BMatP= 1.59D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 121.065 Goal= None Shift= 0.000 RMSDP=9.82D-05 MaxDP=9.56D-03 OVMax= 6.60D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.81D-05 CP: 1.00D+00 E= -3496.06575474220 Delta-E= -0.001111049996 Rises=F Damp=F DIIS: error= 8.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06575474220 IErMin= 2 ErrMin= 8.03D-04 ErrMax= 8.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 1.59D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.03D-03 Coeff-Com: 0.427D+00 0.573D+00 Coeff-En: 0.341D-01 0.966D+00 Coeff: 0.424D+00 0.576D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=4.60D-05 MaxDP=4.79D-03 DE=-1.11D-03 OVMax= 5.68D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.14D-05 CP: 1.00D+00 7.98D-01 E= -3496.06630128309 Delta-E= -0.000546540887 Rises=F Damp=F DIIS: error= 5.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.06630128309 IErMin= 3 ErrMin= 5.30D-04 ErrMax= 5.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-04 BMatP= 1.03D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03 Coeff-Com: 0.251D-02 0.358D+00 0.640D+00 Coeff-En: 0.000D+00 0.266D+00 0.734D+00 Coeff: 0.249D-02 0.357D+00 0.640D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=2.42D-03 DE=-5.47D-04 OVMax= 2.82D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.87D-06 CP: 1.00D+00 8.90D-01 6.81D-01 E= -3496.06652967425 Delta-E= -0.000228391156 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06652967425 IErMin= 4 ErrMin= 1.85D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 3.28D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: -0.120D-01 0.193D+00 0.376D+00 0.443D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.120D-01 0.193D+00 0.376D+00 0.444D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=4.95D-06 MaxDP=6.34D-04 DE=-2.28D-04 OVMax= 9.96D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.00D-06 CP: 1.00D+00 8.93D-01 6.99D-01 5.11D-01 E= -3496.06654332507 Delta-E= -0.000013650822 Rises=F Damp=F DIIS: error= 7.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06654332507 IErMin= 5 ErrMin= 7.38D-05 ErrMax= 7.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 1.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-02 0.819D-01 0.165D+00 0.287D+00 0.473D+00 Coeff: -0.745D-02 0.819D-01 0.165D+00 0.287D+00 0.473D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=2.95D-04 DE=-1.37D-05 OVMax= 3.48D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 1.00D+00 8.95D-01 6.98D-01 5.55D-01 5.70D-01 E= -3496.06654496913 Delta-E= -0.000001644057 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06654496913 IErMin= 6 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 2.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-02 0.222D-01 0.460D-01 0.108D+00 0.254D+00 0.573D+00 Coeff: -0.260D-02 0.222D-01 0.460D-01 0.108D+00 0.254D+00 0.573D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=4.70D-07 MaxDP=5.80D-05 DE=-1.64D-06 OVMax= 5.46D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.83D-07 CP: 1.00D+00 8.95D-01 6.99D-01 5.69D-01 6.32D-01 CP: 7.25D-01 E= -3496.06654507579 Delta-E= -0.000000106660 Rises=F Damp=F DIIS: error= 2.88D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06654507579 IErMin= 7 ErrMin= 2.88D-06 ErrMax= 2.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-03 0.254D-02 0.564D-02 0.237D-01 0.729D-01 0.276D+00 Coeff-Com: 0.620D+00 Coeff: -0.492D-03 0.254D-02 0.564D-02 0.237D-01 0.729D-01 0.276D+00 Coeff: 0.620D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.45D-05 DE=-1.07D-07 OVMax= 1.53D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.59D-08 CP: 1.00D+00 8.95D-01 6.99D-01 5.72D-01 6.35D-01 CP: 7.72D-01 7.36D-01 E= -3496.06654508319 Delta-E= -0.000000007400 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06654508319 IErMin= 8 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.469D-04-0.140D-02-0.269D-02-0.349D-03 0.817D-02 0.798D-01 Coeff-Com: 0.338D+00 0.578D+00 Coeff: 0.469D-04-0.140D-02-0.269D-02-0.349D-03 0.817D-02 0.798D-01 Coeff: 0.338D+00 0.578D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=4.74D-08 MaxDP=4.07D-06 DE=-7.40D-09 OVMax= 9.72D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.84D-08 CP: 1.00D+00 8.95D-01 6.99D-01 5.72D-01 6.36D-01 CP: 7.81D-01 7.87D-01 6.59D-01 E= -3496.06654508449 Delta-E= -0.000000001302 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06654508449 IErMin= 9 ErrMin= 2.42D-07 ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-04-0.998D-03-0.195D-02-0.171D-02 0.136D-03 0.288D-01 Coeff-Com: 0.157D+00 0.332D+00 0.487D+00 Coeff: 0.567D-04-0.998D-03-0.195D-02-0.171D-02 0.136D-03 0.288D-01 Coeff: 0.157D+00 0.332D+00 0.487D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=1.85D-06 DE=-1.30D-09 OVMax= 4.91D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 8.95D-01 6.99D-01 5.72D-01 6.37D-01 CP: 7.82D-01 7.94D-01 6.97D-01 5.77D-01 E= -3496.06654508519 Delta-E= -0.000000000697 Rises=F Damp=F DIIS: error= 9.59D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06654508519 IErMin=10 ErrMin= 9.59D-08 ErrMax= 9.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-04-0.441D-03-0.861D-03-0.104D-02-0.116D-02 0.680D-02 Coeff-Com: 0.502D-01 0.126D+00 0.303D+00 0.517D+00 Coeff: 0.303D-04-0.441D-03-0.861D-03-0.104D-02-0.116D-02 0.680D-02 Coeff: 0.502D-01 0.126D+00 0.303D+00 0.517D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=6.13D-09 MaxDP=6.91D-07 DE=-6.97D-10 OVMax= 1.70D-06 SCF Done: E(RB3LYP) = -3496.06654509 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0075 KE= 3.470126627296D+03 PE=-2.563157007174D+04 EE= 9.936455852935D+03 Leave Link 502 at Thu Oct 23 03:49:10 2014, MaxMem= 1048576000 cpu: 1945.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:49:11 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 03:49:11 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 03:50:21 2014, MaxMem= 1048576000 cpu: 562.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.29596517D+00 7.82737195D-01 9.11093814D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002164387 0.001399456 0.002908307 2 6 0.000610948 -0.000758966 -0.002840323 3 6 0.002762006 -0.001548275 0.000287311 4 6 -0.000853714 -0.000898052 0.001503971 5 6 -0.000295359 -0.000059022 -0.000296193 6 1 0.000259239 0.000321380 -0.000611685 7 1 0.000034227 -0.000178097 -0.000934496 8 1 0.000051394 -0.000206201 -0.000169947 9 1 -0.002238683 0.002395786 0.002357102 10 8 -0.000818274 0.001589164 -0.002908053 11 8 0.001790808 -0.001962673 0.002924866 12 8 -0.001941213 0.002194160 0.000511730 13 1 -0.000349584 -0.000885641 -0.001110346 14 8 0.000127226 -0.000220914 -0.001341254 15 1 0.000156889 0.000445332 0.000084583 16 6 0.001927741 0.004911878 0.004010719 17 8 0.005840863 -0.004003996 -0.001626997 18 8 -0.015092955 0.002678459 0.003189648 19 6 0.000092858 -0.000857596 -0.000373339 20 1 0.000119066 0.000254958 0.000205856 21 1 0.000151697 -0.000058783 0.000207961 22 1 0.000205549 0.000124879 -0.000232010 23 6 0.000070851 -0.001065924 0.005525560 24 6 -0.004119088 0.000557693 -0.000686273 25 6 0.003349656 0.000692157 -0.005574785 26 6 0.004415597 0.000116945 -0.000333813 27 6 -0.001866474 0.003926903 -0.004413128 28 1 0.001319325 -0.000137886 -0.000947435 29 1 -0.002506386 -0.000627241 0.001762878 30 1 -0.000103542 0.000186159 0.000227470 31 1 0.001539244 -0.001106738 0.000288816 32 1 0.000455425 0.002447703 0.000991574 33 8 -0.005222407 -0.002283562 -0.001713730 34 8 0.006520701 0.002913592 -0.003545661 35 8 -0.010990121 0.003787840 -0.002832807 36 1 0.008112500 0.000201948 0.004099566 37 8 -0.001382329 -0.002323048 0.000956475 38 1 -0.000251666 -0.000552100 -0.000094007 39 6 0.000209900 -0.001075577 -0.003311826 40 8 0.000156944 -0.001607858 -0.000575584 41 8 -0.000020892 -0.001166694 0.003415565 42 6 0.002266524 -0.001069202 0.000504344 43 6 -0.000676073 -0.000554426 -0.000073692 44 6 0.000334549 -0.001355413 0.001576298 45 6 -0.002272803 0.005690503 -0.006566477 46 6 0.002182894 -0.002291956 0.000226624 47 1 0.000725543 -0.000057031 0.000572707 48 1 0.000773558 -0.000269981 0.000264121 49 1 -0.000965883 0.000085293 0.001179763 50 1 -0.001357740 -0.001226366 0.001151664 51 1 -0.000395221 -0.000022988 -0.000169904 52 8 0.000237329 0.001637695 -0.001077977 53 8 0.001911698 0.000020470 0.000364401 54 8 -0.000719754 -0.001001417 0.001305930 55 1 0.000213628 0.000100995 -0.000793712 56 8 0.003858658 -0.004499977 0.001344406 57 1 -0.001630040 -0.000290308 0.000692778 58 6 -0.002739324 0.001668841 0.002361393 59 8 0.002339884 -0.001777127 0.000253235 60 8 -0.004601556 0.000333368 -0.002158490 61 6 -0.000747288 -0.000022243 0.000869613 62 1 -0.000001266 0.000366217 0.001081448 63 1 -0.000489175 -0.000837694 0.000744672 64 1 0.000074552 -0.000047613 0.000383460 65 6 -0.003000104 0.001179714 -0.002365999 66 6 0.000986342 -0.000618971 -0.000635894 67 6 -0.001205912 0.000447851 0.000098137 68 6 0.000987720 -0.000809866 0.002280701 69 6 0.001695365 -0.001817522 -0.004740584 70 1 0.000542848 0.000520380 0.001021784 71 1 0.000373037 -0.000255915 0.000238790 72 1 -0.000178865 0.000199503 -0.000172453 73 1 -0.000465853 0.000530584 -0.000665931 74 1 -0.000564035 0.000001120 0.000188790 75 8 0.000603070 -0.001306356 0.001055398 76 8 -0.000016332 0.000365277 0.000040478 77 1 0.000114556 -0.000105536 -0.000084959 78 8 0.000595211 0.000120921 0.000039234 79 1 0.000028236 0.000126322 0.000437460 80 8 0.000326037 0.002460891 0.001261466 81 1 -0.001295573 -0.001383539 -0.000907469 82 6 0.000812180 0.000345585 0.001052018 83 8 0.001327742 0.002148642 -0.000435962 84 8 -0.002038631 -0.000720247 0.001559420 85 6 -0.000948453 -0.001479498 0.000121071 86 1 0.000105365 -0.000055312 -0.000025965 87 1 0.000090709 0.000239540 -0.000114012 88 1 -0.000229610 0.000309577 0.000304514 89 6 -0.000089028 -0.000094698 -0.000465736 90 1 -0.000061916 0.000008486 0.000152050 91 1 -0.000151757 0.000205024 -0.000135660 92 1 -0.000005891 -0.000216079 0.000106426 93 19 0.013277266 -0.002487066 -0.002229986 ------------------------------------------------------------------- Cartesian Forces: Max 0.015092955 RMS 0.002298130 Leave Link 716 at Thu Oct 23 03:50:21 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013028729 RMS 0.002021697 Search for a local minimum. Step number 19 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20217D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 19 ITU= 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00309 0.00333 0.00364 0.00401 Eigenvalues --- 0.00486 0.00500 0.00534 0.00575 0.00666 Eigenvalues --- 0.00747 0.00807 0.00839 0.00964 0.01103 Eigenvalues --- 0.01297 0.01358 0.01364 0.01417 0.01493 Eigenvalues --- 0.01520 0.01554 0.01560 0.01569 0.01581 Eigenvalues --- 0.01585 0.01587 0.01629 0.01643 0.01674 Eigenvalues --- 0.01685 0.01709 0.01728 0.01763 0.01954 Eigenvalues --- 0.02032 0.02110 0.02219 0.02277 0.02300 Eigenvalues --- 0.02484 0.02498 0.02817 0.02924 0.02944 Eigenvalues --- 0.03036 0.03125 0.03172 0.03684 0.03798 Eigenvalues --- 0.04071 0.04233 0.04314 0.04362 0.04441 Eigenvalues --- 0.04523 0.04541 0.04598 0.04636 0.04765 Eigenvalues --- 0.04780 0.04828 0.04842 0.04941 0.04960 Eigenvalues --- 0.05009 0.05193 0.05241 0.05309 0.05438 Eigenvalues --- 0.05468 0.05501 0.05653 0.05723 0.05805 Eigenvalues --- 0.06219 0.06244 0.06329 0.06497 0.06528 Eigenvalues --- 0.06559 0.06642 0.06766 0.06845 0.06941 Eigenvalues --- 0.07049 0.07093 0.07149 0.07162 0.07179 Eigenvalues --- 0.07324 0.07347 0.07788 0.08051 0.08546 Eigenvalues --- 0.08587 0.09084 0.09202 0.09289 0.09639 Eigenvalues --- 0.10059 0.10170 0.10285 0.10290 0.10390 Eigenvalues --- 0.10426 0.10754 0.10796 0.10831 0.10849 Eigenvalues --- 0.10924 0.11106 0.11398 0.11808 0.12349 Eigenvalues --- 0.12674 0.13993 0.14574 0.14960 0.15269 Eigenvalues --- 0.15352 0.15745 0.15938 0.15968 0.15982 Eigenvalues --- 0.15995 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16015 0.16030 Eigenvalues --- 0.16043 0.16090 0.16366 0.16609 0.16917 Eigenvalues --- 0.17273 0.17491 0.17922 0.17982 0.18164 Eigenvalues --- 0.18722 0.18991 0.19238 0.19485 0.19665 Eigenvalues --- 0.20024 0.20223 0.20555 0.20755 0.21025 Eigenvalues --- 0.21458 0.22933 0.23734 0.24272 0.24569 Eigenvalues --- 0.24678 0.24925 0.24942 0.24979 0.24996 Eigenvalues --- 0.25014 0.25140 0.25180 0.25322 0.25405 Eigenvalues --- 0.25501 0.25696 0.26095 0.26133 0.26317 Eigenvalues --- 0.26534 0.26627 0.26762 0.26848 0.26936 Eigenvalues --- 0.27608 0.28503 0.29057 0.29611 0.30070 Eigenvalues --- 0.30436 0.30787 0.31129 0.31352 0.31392 Eigenvalues --- 0.31453 0.31484 0.31690 0.31741 0.31761 Eigenvalues --- 0.31771 0.31807 0.31826 0.31924 0.31932 Eigenvalues --- 0.31945 0.31991 0.32042 0.32161 0.32450 Eigenvalues --- 0.33968 0.34024 0.34045 0.34056 0.34127 Eigenvalues --- 0.34209 0.34218 0.34221 0.34231 0.34247 Eigenvalues --- 0.34312 0.34384 0.34393 0.36103 0.38291 Eigenvalues --- 0.38908 0.39299 0.39829 0.40173 0.40656 Eigenvalues --- 0.40995 0.41584 0.41833 0.42024 0.42267 Eigenvalues --- 0.43146 0.43381 0.43574 0.43826 0.43989 Eigenvalues --- 0.44062 0.44200 0.44313 0.44917 0.45541 Eigenvalues --- 0.45589 0.45725 0.45881 0.46052 0.46137 Eigenvalues --- 0.48228 0.50314 0.51217 0.51908 0.53236 Eigenvalues --- 0.54257 0.54365 0.55381 0.56639 0.57580 Eigenvalues --- 0.57600 0.57621 0.57874 0.58122 0.58220 Eigenvalues --- 0.58287 0.60873 0.71256 0.94376 0.96460 Eigenvalues --- 0.97540 1.34453 7.26169 RFO step: Lambda=-8.32586692D-03 EMin= 1.86645633D-03 Quartic linear search produced a step of 0.05902. Iteration 1 RMS(Cart)= 0.07627464 RMS(Int)= 0.00182340 Iteration 2 RMS(Cart)= 0.00477951 RMS(Int)= 0.00007665 Iteration 3 RMS(Cart)= 0.00001022 RMS(Int)= 0.00007654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007654 ITry= 1 IFail=0 DXMaxC= 4.40D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53002 0.00252 0.00000 0.00243 0.00247 2.53250 R2 2.58847 -0.00273 0.00010 0.00184 0.00189 2.59036 R3 2.81521 0.00126 -0.00022 -0.00137 -0.00160 2.81361 R4 6.70497 0.00519 0.00290 0.04131 0.04420 6.74917 R5 2.91965 -0.00056 -0.00072 -0.01798 -0.01870 2.90095 R6 2.05665 -0.00142 0.00001 -0.00428 -0.00426 2.05238 R7 2.72059 0.00135 0.00031 0.01191 0.01215 2.73274 R8 2.68966 -0.00262 0.00026 0.00987 0.01012 2.69979 R9 2.90293 -0.00016 0.00003 0.00187 0.00190 2.90483 R10 2.06799 0.00002 0.00001 -0.00058 -0.00057 2.06742 R11 2.67769 0.00082 0.00013 0.00432 0.00445 2.68214 R12 2.84540 0.00280 -0.00005 0.00186 0.00189 2.84729 R13 2.07050 0.00064 -0.00003 0.00064 0.00061 2.07111 R14 2.70209 -0.00088 0.00018 0.00335 0.00353 2.70562 R15 2.04726 -0.00019 -0.00002 -0.00108 -0.00110 2.04616 R16 2.70372 0.00230 -0.00033 -0.00021 -0.00053 2.70319 R17 1.83929 -0.00133 -0.00001 -0.00284 -0.00285 1.83643 R18 1.83349 -0.00008 0.00010 0.00344 0.00354 1.83704 R19 2.52295 -0.00804 0.00053 -0.00097 -0.00044 2.52251 R20 2.32424 -0.00754 -0.00041 -0.01920 -0.01961 2.30464 R21 6.30215 0.00094 0.00260 0.02466 0.02728 6.32943 R22 2.73591 -0.00048 -0.00024 -0.00567 -0.00591 2.72999 R23 4.69093 0.00844 0.00248 0.04727 0.04975 4.74068 R24 2.05720 0.00001 0.00002 0.00038 0.00040 2.05759 R25 2.06248 0.00026 0.00006 0.00258 0.00264 2.06512 R26 2.06345 0.00032 0.00007 0.00317 0.00325 2.06670 R27 2.90718 -0.00701 0.00033 0.00048 0.00077 2.90794 R28 2.06309 0.00147 -0.00015 0.00106 0.00091 2.06400 R29 2.73309 -0.00691 0.00010 -0.00397 -0.00390 2.72919 R30 2.90770 -0.00362 -0.00004 -0.01163 -0.01167 2.89603 R31 2.90543 -0.00068 -0.00034 -0.01534 -0.01563 2.88980 R32 2.07598 0.00029 -0.00007 -0.00183 -0.00190 2.07407 R33 2.71828 -0.00431 -0.00013 -0.01209 -0.01220 2.70609 R34 2.64292 0.00314 0.00035 0.01975 0.02010 2.66302 R35 2.94667 -0.00026 -0.00021 -0.01136 -0.01154 2.93513 R36 2.07251 0.00120 -0.00005 0.00189 0.00184 2.07435 R37 2.68196 -0.00298 0.00001 -0.00522 -0.00521 2.67675 R38 2.92202 0.00207 0.00019 0.01291 0.01308 2.93510 R39 2.07634 -0.00029 -0.00005 -0.00240 -0.00244 2.07390 R40 2.67308 0.00297 0.00003 0.00687 0.00690 2.67998 R41 2.06943 -0.00132 0.00016 0.00140 0.00156 2.07099 R42 2.73685 -0.00630 0.00010 -0.00459 -0.00450 2.73235 R43 1.83213 0.00777 0.00021 0.01801 0.01822 1.85034 R44 1.83227 0.00050 0.00007 0.00376 0.00383 1.83610 R45 2.50526 -0.00003 -0.00009 -0.00219 -0.00228 2.50299 R46 2.31042 0.00105 -0.00003 -0.00160 -0.00163 2.30879 R47 2.73832 0.00001 0.00006 0.00126 0.00131 2.73963 R48 2.90354 -0.00141 -0.00049 -0.00260 -0.00305 2.90048 R49 2.06359 0.00006 -0.00005 -0.00138 -0.00143 2.06216 R50 2.71186 -0.00160 0.00007 -0.00348 -0.00344 2.70842 R51 2.88660 0.00567 0.00012 0.01165 0.01177 2.89836 R52 2.92656 0.00107 -0.00002 -0.00067 -0.00070 2.92586 R53 2.06356 -0.00015 0.00014 0.00366 0.00380 2.06736 R54 2.70479 0.00034 0.00003 0.00060 0.00061 2.70540 R55 2.65074 0.00073 -0.00010 -0.00157 -0.00167 2.64907 R56 2.90345 0.00110 -0.00010 -0.00178 -0.00190 2.90154 R57 2.07037 0.00046 -0.00005 0.00008 0.00003 2.07040 R58 2.68623 -0.00109 0.00006 -0.00121 -0.00115 2.68509 R59 2.96215 0.00026 -0.00010 -0.00132 -0.00137 2.96078 R60 2.06590 -0.00089 -0.00011 -0.00495 -0.00506 2.06085 R61 2.68252 0.00466 0.00034 0.01634 0.01669 2.69921 R62 2.05815 -0.00101 -0.00014 -0.00644 -0.00658 2.05157 R63 2.72495 -0.00144 -0.00010 -0.00857 -0.00867 2.71628 R64 1.84077 0.00000 0.00013 0.00383 0.00396 1.84473 R65 1.83399 0.00061 0.00006 0.00365 0.00371 1.83770 R66 2.52805 0.00352 0.00012 0.01174 0.01186 2.53991 R67 2.29694 0.00259 0.00015 0.00651 0.00666 2.30360 R68 2.73233 0.00120 0.00029 0.00998 0.01027 2.74260 R69 2.06118 -0.00097 0.00003 -0.00119 -0.00116 2.06003 R70 2.06057 -0.00037 -0.00004 -0.00175 -0.00179 2.05879 R71 2.06057 0.00029 -0.00002 0.00066 0.00064 2.06121 R72 2.90601 -0.00337 -0.00044 -0.02668 -0.02711 2.87890 R73 2.07760 0.00091 -0.00003 0.00165 0.00162 2.07922 R74 2.71078 -0.00162 -0.00008 -0.00722 -0.00729 2.70349 R75 2.91040 -0.00238 -0.00018 -0.01469 -0.01487 2.89553 R76 2.90687 0.00067 0.00008 0.00614 0.00622 2.91308 R77 2.06844 -0.00014 0.00000 -0.00067 -0.00068 2.06776 R78 2.69217 -0.00017 0.00000 -0.00010 -0.00009 2.69208 R79 2.66975 0.00001 0.00011 0.00296 0.00307 2.67282 R80 2.91522 0.00012 -0.00003 0.00102 0.00099 2.91621 R81 2.07108 -0.00049 -0.00004 -0.00280 -0.00284 2.06824 R82 2.66051 0.00056 0.00005 0.00238 0.00243 2.66294 R83 2.89733 0.00259 -0.00022 0.00444 0.00422 2.90154 R84 2.07255 -0.00029 -0.00003 -0.00171 -0.00174 2.07082 R85 2.66709 0.00094 0.00012 0.00473 0.00485 2.67194 R86 2.07048 -0.00069 0.00004 -0.00109 -0.00105 2.06943 R87 1.83264 0.00011 0.00008 0.00313 0.00322 1.83586 R88 1.83750 0.00021 0.00009 0.00351 0.00360 1.84110 R89 1.83242 0.00105 0.00008 0.00471 0.00479 1.83721 R90 2.53444 0.00035 0.00023 0.00897 0.00919 2.54363 R91 2.28859 0.00178 0.00001 0.00315 0.00316 2.29175 R92 2.72188 -0.00135 0.00012 0.00064 0.00076 2.72264 R93 2.06020 0.00011 0.00001 0.00063 0.00064 2.06084 R94 2.05902 0.00023 0.00000 0.00083 0.00083 2.05985 R95 2.06827 0.00018 -0.00001 0.00032 0.00031 2.06858 R96 2.06306 0.00002 -0.00002 -0.00037 -0.00039 2.06267 R97 2.06375 -0.00003 0.00001 0.00022 0.00023 2.06398 R98 2.05714 -0.00012 0.00000 -0.00030 -0.00030 2.05684 A1 2.16786 -0.00211 0.00012 -0.00798 -0.00777 2.16008 A2 2.16911 0.00165 0.00008 0.00576 0.00581 2.17492 A3 2.57392 0.00154 0.00075 0.01257 0.01308 2.58700 A4 1.94473 0.00049 -0.00025 0.00146 0.00106 1.94579 A5 0.89289 0.00093 -0.00122 -0.01182 -0.01260 0.88029 A6 1.93433 0.00168 -0.00027 -0.01146 -0.01182 1.92251 A7 1.99121 0.00118 -0.00042 -0.00675 -0.00753 1.98368 A8 1.96970 -0.00195 0.00024 0.01303 0.01332 1.98302 A9 1.88391 -0.00262 0.00053 -0.00804 -0.00766 1.87625 A10 1.91957 0.00258 0.00006 0.01297 0.01303 1.93260 A11 1.75633 -0.00108 -0.00008 0.00154 0.00169 1.75802 A12 1.92069 -0.00134 -0.00027 -0.00562 -0.00614 1.91455 A13 1.87118 0.00061 -0.00008 -0.00088 -0.00098 1.87020 A14 1.96731 0.00209 -0.00016 0.00662 0.00657 1.97389 A15 1.88396 0.00097 -0.00006 -0.00668 -0.00663 1.87733 A16 1.94439 -0.00178 0.00042 0.00875 0.00918 1.95357 A17 1.87230 -0.00043 0.00016 -0.00312 -0.00299 1.86931 A18 1.88601 0.00049 0.00008 0.00516 0.00501 1.89103 A19 1.89293 -0.00076 -0.00009 -0.01112 -0.01112 1.88181 A20 1.84378 -0.00006 0.00002 0.00279 0.00283 1.84661 A21 1.93049 0.00056 -0.00007 0.00143 0.00139 1.93188 A22 1.95901 -0.00019 0.00004 0.00203 0.00214 1.96115 A23 1.94743 -0.00008 0.00002 -0.00060 -0.00062 1.94682 A24 2.05995 0.00050 0.00010 0.00164 0.00153 2.06148 A25 2.08945 -0.00005 -0.00013 -0.00081 -0.00092 2.08852 A26 2.13303 -0.00042 0.00000 -0.00151 -0.00149 2.13154 A27 2.08714 0.00156 0.00013 0.00815 0.00773 2.09487 A28 2.12864 0.01303 -0.00013 -0.00580 -0.00593 2.12272 A29 1.91811 0.00091 -0.00019 0.00015 -0.00004 1.91807 A30 1.90114 -0.00065 0.00007 -0.00083 -0.00077 1.90037 A31 1.97521 -0.00134 0.00052 0.00981 0.01036 1.98557 A32 2.13302 0.00332 -0.00004 0.01349 0.01342 2.14644 A33 2.17445 -0.00196 -0.00049 -0.02355 -0.02407 2.15038 A34 2.75168 0.00024 -0.00114 -0.02069 -0.02191 2.72977 A35 2.03998 -0.00263 0.00003 -0.00572 -0.00569 2.03429 A36 1.83028 0.00061 0.00003 0.00428 0.00430 1.83458 A37 1.92036 -0.00010 0.00015 0.00292 0.00307 1.92343 A38 1.92315 -0.00025 0.00012 0.00102 0.00113 1.92428 A39 1.93602 -0.00014 -0.00014 -0.00377 -0.00392 1.93210 A40 1.93476 -0.00007 -0.00012 -0.00300 -0.00312 1.93164 A41 1.91778 -0.00003 -0.00003 -0.00116 -0.00120 1.91658 A42 1.90536 0.00167 0.00020 0.00061 0.00081 1.90616 A43 1.90101 -0.00110 -0.00055 -0.00582 -0.00633 1.89468 A44 2.01750 -0.00255 0.00058 0.01059 0.01115 2.02864 A45 1.92105 0.00172 0.00013 0.00613 0.00619 1.92724 A46 1.89913 -0.00016 0.00004 -0.00465 -0.00462 1.89451 A47 1.81737 0.00052 -0.00044 -0.00693 -0.00728 1.81010 A48 1.84324 0.00097 0.00027 0.02749 0.02787 1.87111 A49 1.97918 -0.00172 0.00056 -0.00817 -0.00765 1.97153 A50 2.01247 0.00663 -0.00131 -0.03774 -0.03883 1.97364 A51 1.89793 0.00034 0.00004 -0.01433 -0.01426 1.88367 A52 1.82905 -0.00339 0.00044 0.00417 0.00489 1.83394 A53 1.89245 -0.00307 0.00007 0.02947 0.02929 1.92174 A54 1.92878 -0.00042 0.00051 0.00883 0.00938 1.93816 A55 1.85507 -0.00052 -0.00037 -0.00664 -0.00699 1.84809 A56 1.97406 -0.00157 -0.00048 -0.03411 -0.03464 1.93942 A57 1.90477 -0.00128 -0.00002 -0.00048 -0.00061 1.90415 A58 1.88354 0.00162 0.00103 0.01849 0.01964 1.90318 A59 1.91698 0.00212 -0.00069 0.01438 0.01333 1.93031 A60 1.96497 -0.00362 0.00002 -0.00672 -0.00676 1.95821 A61 1.83809 0.00230 0.00018 0.00060 0.00083 1.83892 A62 1.96752 -0.00056 -0.00035 -0.00042 -0.00077 1.96675 A63 1.87900 -0.00060 0.00071 0.00635 0.00711 1.88611 A64 1.86562 0.00346 -0.00041 0.00677 0.00634 1.87196 A65 1.94820 -0.00118 -0.00007 -0.00670 -0.00681 1.94140 A66 1.83596 -0.00540 -0.00043 -0.01232 -0.01262 1.82333 A67 1.97768 0.00263 -0.00048 0.01209 0.01139 1.98908 A68 1.90635 0.00306 0.00045 0.01552 0.01592 1.92227 A69 1.88044 0.00058 0.00017 -0.01339 -0.01325 1.86719 A70 1.92379 -0.00082 0.00002 0.00038 0.00035 1.92414 A71 1.93672 -0.00043 0.00024 -0.00335 -0.00317 1.93355 A72 2.02254 0.00151 0.00013 0.00079 0.00070 2.02324 A73 2.09024 0.00682 -0.00053 -0.00492 -0.00545 2.08479 A74 1.86951 -0.00142 -0.00103 -0.02974 -0.03077 1.83873 A75 1.89433 0.00042 -0.00002 0.00202 0.00200 1.89633 A76 1.92918 -0.00063 0.00002 -0.00486 -0.00487 1.92431 A77 2.19583 -0.00306 0.00006 -0.00643 -0.00641 2.18943 A78 2.15751 0.00369 -0.00007 0.01182 0.01171 2.16922 A79 2.03963 0.00063 -0.00002 0.00144 0.00142 2.04105 A80 1.87242 0.00006 0.00002 -0.00665 -0.00664 1.86578 A81 1.91070 0.00094 -0.00020 0.00426 0.00395 1.91465 A82 1.91937 -0.00506 -0.00055 -0.00740 -0.00795 1.91141 A83 1.91975 -0.00098 -0.00001 -0.00792 -0.00792 1.91184 A84 1.83421 0.00187 0.00028 0.00009 0.00032 1.83453 A85 2.00210 0.00300 0.00045 0.01587 0.01637 2.01847 A86 1.93624 -0.00020 0.00014 0.00317 0.00338 1.93962 A87 1.94816 -0.00003 0.00022 0.00594 0.00603 1.95419 A88 1.88160 0.00014 0.00007 0.00076 0.00082 1.88242 A89 1.83651 -0.00007 -0.00010 -0.00495 -0.00506 1.83145 A90 1.92601 0.00001 0.00002 0.00156 0.00155 1.92755 A91 1.93599 0.00014 -0.00036 -0.00655 -0.00683 1.92917 A92 1.93818 0.00114 0.00042 0.01034 0.01069 1.94887 A93 1.88475 -0.00017 0.00012 0.00165 0.00179 1.88654 A94 1.94816 -0.00034 -0.00031 -0.00597 -0.00624 1.94192 A95 1.89456 -0.00001 -0.00027 -0.00445 -0.00468 1.88988 A96 1.86353 -0.00088 0.00010 -0.00336 -0.00326 1.86027 A97 1.93448 0.00029 -0.00005 0.00185 0.00178 1.93626 A98 1.95293 -0.00232 0.00025 -0.00501 -0.00492 1.94801 A99 1.85411 0.00178 0.00037 0.02286 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0.00022 -0.00014 -0.01579 -0.01594 1.03757 D196 -1.01313 -0.00020 0.00000 -0.01203 -0.01203 -1.02517 D197 -3.12428 -0.00019 -0.00010 -0.01150 -0.01161 -3.13589 D198 -1.05777 -0.00027 -0.00041 -0.03498 -0.03531 -1.09308 D199 -3.12441 -0.00069 -0.00028 -0.03122 -0.03141 3.12737 D200 1.04763 -0.00068 -0.00038 -0.03069 -0.03099 1.01664 D201 1.05194 0.00065 -0.00048 -0.00028 -0.00082 1.05112 D202 -1.02512 0.00020 -0.00045 0.00792 0.00747 -1.01765 D203 -3.07768 -0.00116 -0.00058 -0.00169 -0.00211 -3.07978 D204 3.10442 0.00028 -0.00057 -0.00108 -0.00173 3.10269 D205 -0.08679 0.00018 -0.00088 -0.01072 -0.01159 -0.09838 D206 -1.09734 -0.00038 -0.00105 -0.02076 -0.02189 -1.11923 D207 1.99463 -0.00049 -0.00136 -0.03040 -0.03175 1.96288 D208 0.97748 -0.00007 -0.00089 -0.01929 -0.02015 0.95733 D209 -2.21373 -0.00017 -0.00120 -0.02892 -0.03001 -2.24374 D210 2.97326 -0.00013 -0.00012 -0.00953 -0.00964 2.96361 D211 0.91390 -0.00001 -0.00022 -0.00975 -0.00996 0.90394 D212 -1.10277 -0.00012 -0.00017 -0.00811 -0.00828 -1.11105 D213 0.94252 0.00010 -0.00013 -0.00663 -0.00677 0.93575 D214 -1.11683 0.00022 -0.00023 -0.00685 -0.00709 -1.12392 D215 -3.13350 0.00011 -0.00018 -0.00522 -0.00541 -3.13891 D216 -1.20063 -0.00013 -0.00003 -0.00608 -0.00611 -1.20674 D217 3.02320 -0.00001 -0.00013 -0.00630 -0.00643 3.01678 D218 1.00653 -0.00012 -0.00008 -0.00467 -0.00475 1.00178 D219 -1.02681 0.00008 0.00061 0.01769 0.01836 -1.00845 D220 -3.12194 0.00055 0.00046 0.01946 0.01995 -3.10199 D221 1.05833 0.00031 0.00047 0.01629 0.01679 1.07512 D222 -2.79676 -0.00004 -0.00103 -0.01162 -0.01265 -2.80942 D223 -0.69169 -0.00026 -0.00091 -0.01119 -0.01209 -0.70379 D224 1.34310 0.00006 -0.00105 -0.01188 -0.01293 1.33018 D225 -0.91645 0.00034 -0.00011 0.00128 0.00115 -0.91529 D226 1.14570 0.00024 0.00017 0.00860 0.00875 1.15445 D227 -3.09276 0.00003 0.00029 0.01059 0.01086 -3.08190 D228 1.13234 0.00016 -0.00003 0.00095 0.00091 1.13325 D229 -3.08870 0.00005 0.00025 0.00826 0.00851 -3.08019 D230 -1.04398 -0.00016 0.00037 0.01025 0.01061 -1.03336 D231 -3.09446 0.00037 -0.00010 -0.00077 -0.00088 -3.09533 D232 -1.03231 0.00026 0.00018 0.00654 0.00672 -1.02559 D233 1.01241 0.00005 0.00030 0.00853 0.00883 1.02124 D234 -0.94062 -0.00006 0.00095 0.00027 0.00125 -0.93937 D235 1.22984 -0.00023 0.00095 0.00465 0.00558 1.23542 D236 -2.97282 -0.00006 0.00095 0.00275 0.00369 -2.96912 D237 -1.11150 -0.00019 0.00027 0.00485 0.00509 -1.10641 D238 0.96087 -0.00026 0.00015 0.00382 0.00392 0.96479 D239 3.07684 -0.00009 0.00013 0.00490 0.00500 3.08184 D240 3.10302 0.00020 0.00013 0.00375 0.00389 3.10690 D241 -1.10780 0.00012 0.00001 0.00272 0.00272 -1.10508 D242 1.00817 0.00029 -0.00001 0.00379 0.00380 1.01197 D243 1.09282 -0.00040 0.00016 -0.00239 -0.00222 1.09060 D244 -3.11800 -0.00047 0.00004 -0.00342 -0.00339 -3.12139 D245 -1.00203 -0.00030 0.00002 -0.00235 -0.00231 -1.00434 D246 0.96547 0.00103 0.00107 0.04722 0.04828 1.01375 D247 -1.19880 0.00140 0.00137 0.05896 0.06034 -1.13845 D248 3.04419 0.00070 0.00122 0.04795 0.04916 3.09335 D249 0.01521 0.00006 0.00012 0.00308 0.00307 0.01829 D250 -3.07834 0.00029 0.00045 0.01381 0.01438 -3.06396 D251 2.95111 -0.00032 -0.00121 -0.02313 -0.02434 2.92677 D252 -1.25258 -0.00028 -0.00126 -0.02405 -0.02531 -1.27789 D253 0.89385 -0.00055 -0.00123 -0.02549 -0.02672 0.86713 Item Value Threshold Converged? Maximum Force 0.013029 0.000450 NO RMS Force 0.002022 0.000300 NO Maximum Displacement 0.439739 0.001800 NO RMS Displacement 0.077562 0.001200 NO Predicted change in Energy=-5.610332D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:50:22 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.894307 0.723277 0.954538 2 6 0 -5.651281 -1.029001 -0.202393 3 6 0 -6.676302 -0.814388 -1.324822 4 6 0 -8.073934 -0.610870 -0.718109 5 6 0 -8.012175 0.554526 0.234908 6 1 0 -6.704051 -1.734099 -1.916657 7 1 0 -8.769100 -0.402929 -1.539502 8 1 0 -8.812536 1.279906 0.310145 9 1 0 -5.711885 -2.047452 0.169954 10 8 0 -5.831673 -0.142143 0.925506 11 8 0 -4.311743 -0.708025 -0.581468 12 8 0 -6.322961 0.239469 -2.207448 13 1 0 -5.788214 0.900161 -1.736357 14 8 0 -8.394403 -1.839409 -0.056368 15 1 0 -9.285249 -1.767685 0.326075 16 6 0 -6.606707 1.911685 1.804123 17 8 0 -7.692657 2.617564 2.127057 18 8 0 -5.477902 2.233977 2.134663 19 6 0 -7.475240 3.823059 2.892908 20 1 0 -8.468352 4.238339 3.056690 21 1 0 -6.994707 3.583937 3.844826 22 1 0 -6.852320 4.522847 2.328698 23 6 0 -2.567180 -0.225893 -2.077541 24 6 0 -1.422243 -1.436020 -0.297278 25 6 0 -1.691886 -2.620455 -1.226203 26 6 0 -3.162155 -2.613269 -1.726913 27 6 0 -3.746963 -1.176743 -1.809294 28 1 0 -1.992037 -0.597785 -2.928336 29 1 0 -1.522688 -3.520991 -0.621762 30 1 0 -3.125012 -3.024439 -2.743760 31 1 0 -4.484649 -1.102869 -2.616391 32 1 0 -2.062333 -1.563197 0.585180 33 8 0 -1.740517 -0.173993 -0.894446 34 8 0 -0.105615 -1.416163 0.204686 35 8 0 -0.822694 -2.600276 -2.344458 36 1 0 0.012905 -3.002783 -2.030585 37 8 0 -4.026260 -3.372312 -0.897202 38 1 0 -3.831556 -4.315457 -1.026109 39 6 0 -2.925106 1.241785 -2.335243 40 8 0 -2.256691 1.699612 -3.383088 41 8 0 -3.695252 1.911680 -1.663823 42 6 0 1.804711 -0.005611 0.467977 43 6 0 3.786863 -1.308562 0.185155 44 6 0 3.307026 -1.394961 -1.284373 45 6 0 1.816331 -1.751869 -1.373789 46 6 0 0.933364 -0.752777 -0.551004 47 1 0 2.351886 0.760517 -0.083815 48 1 0 3.879942 -2.184275 -1.783482 49 1 0 1.526405 -1.694024 -2.423504 50 1 0 0.482434 -0.023428 -1.216839 51 1 0 4.114007 -2.286167 0.551354 52 8 0 2.732360 -0.916851 1.070690 53 8 0 4.842077 -0.387308 0.239289 54 8 0 3.467111 -0.151320 -1.952689 55 1 0 4.343996 0.182022 -1.682689 56 8 0 1.589670 -3.112517 -1.003019 57 1 0 1.603914 -3.183878 -0.033278 58 6 0 0.906149 0.767584 1.441189 59 8 0 0.597356 0.363914 2.685458 60 8 0 0.396285 1.785951 1.006496 61 6 0 1.106542 -0.822634 3.348158 62 1 0 0.904951 -1.711657 2.750362 63 1 0 2.173348 -0.736475 3.551705 64 1 0 0.549664 -0.865705 4.285047 65 6 0 7.241962 -0.593717 0.280448 66 6 0 7.469264 1.733236 0.732311 67 6 0 6.221033 1.744899 1.636809 68 6 0 5.981117 0.340981 2.230859 69 6 0 5.957431 -0.690534 1.093773 70 1 0 8.082103 -0.811765 0.956629 71 1 0 5.363487 2.007460 1.009485 72 1 0 6.806675 0.099012 2.909641 73 1 0 5.848608 -1.696813 1.511862 74 1 0 7.546496 2.666730 0.166688 75 8 0 7.400510 0.719011 -0.265721 76 8 0 8.578510 1.558314 1.592250 77 1 0 9.385313 1.840516 1.130482 78 8 0 6.319049 2.760063 2.609222 79 1 0 7.165689 2.626733 3.072499 80 8 0 4.807479 0.248531 3.013946 81 1 0 4.061062 0.502426 2.445092 82 6 0 7.266705 -1.622599 -0.854705 83 8 0 8.316961 -1.636967 -1.696467 84 8 0 6.386800 -2.450879 -0.956980 85 6 0 9.452612 -0.755838 -1.598036 86 1 0 10.194652 -1.179100 -2.275916 87 1 0 9.184732 0.253778 -1.909602 88 1 0 9.861179 -0.739874 -0.582623 89 6 0 -2.454874 3.092957 -3.731075 90 1 0 -3.506446 3.275620 -3.959648 91 1 0 -2.137365 3.728825 -2.901744 92 1 0 -1.830945 3.256635 -4.607778 93 19 0 -3.391647 1.419357 1.004479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1100812 0.0219309 0.0203757 Leave Link 202 at Thu Oct 23 03:50:22 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8728.9735612877 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 03:50:22 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.19D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 718 729 736 746 752 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 03:50:25 2014, MaxMem= 1048576000 cpu: 22.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:50:25 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.000811 -0.013451 0.006588 Rot= 0.999999 -0.001195 -0.000170 0.000039 Ang= -0.14 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84539957431 Leave Link 401 at Thu Oct 23 03:50:43 2014, MaxMem= 1048576000 cpu: 140.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.01794461239 DIIS: error= 2.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.01794461239 IErMin= 1 ErrMin= 2.89D-03 ErrMax= 2.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-02 BMatP= 2.74D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.881 Goal= None Shift= 0.000 GapD= 0.881 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.31D-04 MaxDP=2.73D-02 OVMax= 3.30D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.31D-04 CP: 1.00D+00 E= -3496.06844924701 Delta-E= -0.050504634619 Rises=F Damp=F DIIS: error= 4.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06844924701 IErMin= 2 ErrMin= 4.31D-04 ErrMax= 4.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-04 BMatP= 2.74D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.31D-03 Coeff-Com: -0.385D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.384D-01 0.104D+01 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=6.94D-05 MaxDP=5.39D-03 DE=-5.05D-02 OVMax= 7.86D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.76D-05 CP: 9.99D-01 1.05D+00 E= -3496.06839034836 Delta-E= 0.000058898651 Rises=F Damp=F DIIS: error= 8.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06844924701 IErMin= 2 ErrMin= 4.31D-04 ErrMax= 8.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-03 BMatP= 7.67D-04 IDIUse=3 WtCom= 2.53D-01 WtEn= 7.47D-01 Coeff-Com: -0.447D-01 0.614D+00 0.430D+00 Coeff-En: 0.000D+00 0.520D+00 0.480D+00 Coeff: -0.113D-01 0.544D+00 0.467D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=4.70D-05 MaxDP=4.99D-03 DE= 5.89D-05 OVMax= 7.96D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 9.99D-01 1.07D+00 4.07D-01 E= -3496.06921072598 Delta-E= -0.000820377618 Rises=F Damp=F DIIS: error= 4.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06921072598 IErMin= 4 ErrMin= 4.22D-04 ErrMax= 4.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-04 BMatP= 7.67D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03 Coeff-Com: -0.202D-01 0.223D+00 0.312D+00 0.486D+00 Coeff-En: 0.000D+00 0.000D+00 0.156D+00 0.844D+00 Coeff: -0.201D-01 0.222D+00 0.311D+00 0.487D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=2.45D-03 DE=-8.20D-04 OVMax= 3.71D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.41D-06 CP: 1.00D+00 1.07D+00 5.17D-01 5.35D-01 E= -3496.06936327736 Delta-E= -0.000152551387 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06936327736 IErMin= 5 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 2.17D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.737D-02 0.689D-01 0.148D+00 0.312D+00 0.478D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.736D-02 0.689D-01 0.148D+00 0.312D+00 0.478D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=4.59D-06 MaxDP=7.26D-04 DE=-1.53D-04 OVMax= 8.20D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.73D-06 CP: 9.99D-01 1.07D+00 5.30D-01 6.08D-01 6.29D-01 E= -3496.06937585705 Delta-E= -0.000012579685 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06937585705 IErMin= 6 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-07 BMatP= 1.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.995D-03 0.401D-02 0.332D-01 0.941D-01 0.237D+00 0.632D+00 Coeff: -0.995D-03 0.401D-02 0.332D-01 0.941D-01 0.237D+00 0.632D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=1.16D-04 DE=-1.26D-05 OVMax= 1.29D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.21D-07 CP: 9.99D-01 1.07D+00 5.33D-01 6.20D-01 6.79D-01 CP: 7.14D-01 E= -3496.06937646135 Delta-E= -0.000000604297 Rises=F Damp=F DIIS: error= 5.68D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06937646135 IErMin= 7 ErrMin= 5.68D-06 ErrMax= 5.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 8.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-03-0.634D-02 0.854D-03 0.159D-01 0.753D-01 0.349D+00 Coeff-Com: 0.565D+00 Coeff: 0.306D-03-0.634D-02 0.854D-03 0.159D-01 0.753D-01 0.349D+00 Coeff: 0.565D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=4.46D-07 MaxDP=3.30D-05 DE=-6.04D-07 OVMax= 5.54D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.71D-07 CP: 9.99D-01 1.07D+00 5.33D-01 6.22D-01 6.87D-01 CP: 7.63D-01 6.16D-01 E= -3496.06937656725 Delta-E= -0.000000105902 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06937656725 IErMin= 8 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-09 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-03-0.361D-02-0.241D-02 0.813D-04 0.173D-01 0.119D+00 Coeff-Com: 0.277D+00 0.592D+00 Coeff: 0.237D-03-0.361D-02-0.241D-02 0.813D-04 0.173D-01 0.119D+00 Coeff: 0.277D+00 0.592D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=1.58D-05 DE=-1.06D-07 OVMax= 3.22D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 9.99D-01 1.07D+00 5.33D-01 6.22D-01 6.90D-01 CP: 7.75D-01 6.78D-01 7.12D-01 E= -3496.06937657303 Delta-E= -0.000000005781 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06937657303 IErMin= 9 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 8.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03-0.141D-02-0.160D-02-0.202D-02 0.893D-03 0.288D-01 Coeff-Com: 0.101D+00 0.379D+00 0.495D+00 Coeff: 0.107D-03-0.141D-02-0.160D-02-0.202D-02 0.893D-03 0.288D-01 Coeff: 0.101D+00 0.379D+00 0.495D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=6.27D-08 MaxDP=6.88D-06 DE=-5.78D-09 OVMax= 1.61D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.23D-08 CP: 9.99D-01 1.07D+00 5.33D-01 6.23D-01 6.90D-01 CP: 7.77D-01 6.81D-01 7.85D-01 6.10D-01 E= -3496.06937657495 Delta-E= -0.000000001924 Rises=F Damp=F DIIS: error= 3.64D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06937657495 IErMin=10 ErrMin= 3.64D-07 ErrMax= 3.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-10 BMatP= 2.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-04-0.167D-03-0.438D-03-0.102D-02-0.203D-02-0.285D-02 Coeff-Com: 0.108D-01 0.112D+00 0.276D+00 0.608D+00 Coeff: 0.192D-04-0.167D-03-0.438D-03-0.102D-02-0.203D-02-0.285D-02 Coeff: 0.108D-01 0.112D+00 0.276D+00 0.608D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=1.90D-06 DE=-1.92D-09 OVMax= 2.92D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 9.99D-01 1.07D+00 5.33D-01 6.23D-01 6.90D-01 CP: 7.77D-01 6.84D-01 8.07D-01 6.85D-01 7.01D-01 E= -3496.06937657551 Delta-E= -0.000000000560 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.06937657551 IErMin=11 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-11 BMatP= 2.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-06 0.569D-04-0.883D-04-0.393D-03-0.133D-02-0.495D-02 Coeff-Com: -0.435D-02 0.266D-01 0.114D+00 0.363D+00 0.507D+00 Coeff: -0.213D-06 0.569D-04-0.883D-04-0.393D-03-0.133D-02-0.495D-02 Coeff: -0.435D-02 0.266D-01 0.114D+00 0.363D+00 0.507D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=7.10D-09 MaxDP=7.58D-07 DE=-5.60D-10 OVMax= 1.15D-06 SCF Done: E(RB3LYP) = -3496.06937658 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0075 KE= 3.470063347747D+03 PE=-2.563157206335D+04 EE= 9.936465777739D+03 Leave Link 502 at Thu Oct 23 03:55:16 2014, MaxMem= 1048576000 cpu: 2175.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:55:17 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 03:55:17 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 03:56:27 2014, MaxMem= 1048576000 cpu: 562.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.27136404D+00 8.78425708D-01 1.32678888D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002761990 -0.001173304 -0.000330355 2 6 0.003863507 0.002726271 -0.000006264 3 6 0.002547523 -0.001818279 -0.002273777 4 6 -0.001772723 -0.000296675 0.001260479 5 6 0.001039084 0.000727034 -0.000379817 6 1 0.000087433 -0.000154156 -0.000755756 7 1 -0.000610855 0.000223358 -0.000162167 8 1 -0.000396251 0.000064508 -0.000156171 9 1 0.000295025 -0.000597958 0.002597579 10 8 0.001939555 0.001546252 -0.003633107 11 8 -0.005313026 -0.004955849 0.003616162 12 8 -0.003161061 0.000516865 0.001609022 13 1 0.000018591 0.000391233 -0.000122217 14 8 -0.000454422 0.000938514 -0.001443111 15 1 0.001732473 0.000398645 -0.000746999 16 6 -0.009404879 0.005507305 0.002964290 17 8 0.000558966 -0.006281717 -0.002692408 18 8 0.003176706 0.002368925 0.004372091 19 6 0.000586688 0.001018771 0.000372361 20 1 -0.000056735 -0.000147023 -0.000104161 21 1 -0.000036123 -0.000018266 -0.000648189 22 1 -0.000267508 -0.000625657 0.000404980 23 6 0.002837419 -0.002041954 0.004234297 24 6 -0.002415654 -0.001134880 0.002504550 25 6 0.000593767 0.001249349 -0.000220897 26 6 0.001123621 -0.000312216 0.001020466 27 6 0.000508330 0.003539000 -0.005606259 28 1 0.001281773 -0.000041511 -0.000074106 29 1 -0.001970032 -0.001577947 -0.000305111 30 1 -0.000646876 0.001150834 -0.001281383 31 1 0.001197704 -0.000803763 0.001735568 32 1 0.001821462 0.000710714 0.001799617 33 8 0.000164395 -0.000714852 -0.000850884 34 8 0.001818217 0.003157395 -0.002661509 35 8 -0.002427155 -0.003438407 -0.000028108 36 1 -0.000422193 -0.001813405 -0.000868319 37 8 -0.001044978 -0.000062526 0.000841417 38 1 -0.000324604 0.001615693 -0.000113315 39 6 -0.001232035 -0.003632350 -0.004626721 40 8 -0.001156820 0.000859154 -0.000843673 41 8 -0.000669398 0.001485017 0.002428780 42 6 0.003688717 -0.000229482 0.000115912 43 6 -0.002523327 -0.002114184 0.001100160 44 6 0.000319048 0.000062845 -0.000885528 45 6 0.001388346 0.002555205 0.003916423 46 6 -0.002069370 -0.001245988 -0.000008690 47 1 0.000767242 0.001423319 0.000641986 48 1 0.001270718 -0.000172913 0.000471306 49 1 0.001772814 0.001277295 -0.000558742 50 1 -0.001019183 0.001487160 -0.000722278 51 1 -0.000569686 0.001202585 -0.001252264 52 8 -0.003394714 0.000631380 0.002936469 53 8 -0.000036675 -0.001339947 -0.001405839 54 8 0.001228790 0.000462001 0.000960167 55 1 -0.001608433 -0.000780408 -0.001154769 56 8 0.000061949 -0.000780048 -0.001163875 57 1 -0.001932118 0.001793327 -0.001167399 58 6 -0.002591625 0.000481738 0.000931721 59 8 0.002781010 0.001084774 -0.002323103 60 8 -0.002983105 -0.004806281 0.003684753 61 6 -0.001438002 0.001238380 -0.003068385 62 1 0.000197799 -0.000114987 -0.000621960 63 1 0.000756613 0.000650737 -0.000517947 64 1 0.000038874 0.000240499 -0.000149308 65 6 0.002398016 -0.000131666 -0.001038413 66 6 0.000356342 -0.000751349 0.000731737 67 6 0.000281435 0.001167157 0.001122454 68 6 -0.001464265 -0.000580049 0.001110601 69 6 -0.000169688 0.001930550 0.002827687 70 1 0.000931881 -0.000413414 0.000183165 71 1 -0.000291755 -0.000002738 -0.000129933 72 1 -0.000038681 -0.000443973 -0.000027087 73 1 -0.000080912 0.000567086 -0.000669449 74 1 -0.000110107 0.000384397 0.000567485 75 8 -0.000641779 0.000103065 0.000869727 76 8 0.000501114 0.000878037 -0.001532779 77 1 -0.001245485 -0.000441807 0.000591967 78 8 0.001866488 -0.000022901 0.000345981 79 1 -0.001518377 -0.000075869 -0.000872429 80 8 0.000090999 0.003626059 0.000106436 81 1 0.000735792 -0.002236091 -0.000198371 82 6 0.004122017 0.001843196 0.001345706 83 8 -0.005076492 -0.002541552 -0.000611946 84 8 0.004340463 -0.000593932 -0.004284505 85 6 -0.001491851 -0.000886177 0.000800138 86 1 -0.000326182 -0.000356588 0.000038818 87 1 0.000006927 -0.000028213 -0.000048447 88 1 -0.000467611 0.000178605 0.000132196 89 6 0.000458994 -0.000038485 0.000166088 90 1 -0.000246398 -0.000172762 0.000038378 91 1 -0.000045722 0.000068158 -0.000247245 92 1 -0.000040093 0.000099585 0.000048883 93 19 0.012412330 -0.002687475 -0.001952530 ------------------------------------------------------------------- Cartesian Forces: Max 0.012412330 RMS 0.001995045 Leave Link 716 at Thu Oct 23 03:56:27 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019797555 RMS 0.002695123 Search for a local minimum. Step number 20 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26951D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -2.83D-03 DEPred=-5.61D-03 R= 5.05D-01 TightC=F SS= 1.41D+00 RLast= 5.40D-01 DXNew= 2.5227D+00 1.6201D+00 Trust test= 5.05D-01 RLast= 5.40D-01 DXMaxT set to 1.62D+00 ITU= 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00173 0.00307 0.00330 0.00365 0.00399 Eigenvalues --- 0.00485 0.00498 0.00544 0.00577 0.00650 Eigenvalues --- 0.00755 0.00820 0.00863 0.00981 0.01116 Eigenvalues --- 0.01290 0.01346 0.01363 0.01374 0.01493 Eigenvalues --- 0.01498 0.01553 0.01559 0.01568 0.01576 Eigenvalues --- 0.01585 0.01586 0.01624 0.01638 0.01680 Eigenvalues --- 0.01683 0.01707 0.01728 0.01781 0.01935 Eigenvalues --- 0.02033 0.02107 0.02209 0.02278 0.02300 Eigenvalues --- 0.02484 0.02498 0.02829 0.02902 0.02974 Eigenvalues --- 0.03102 0.03188 0.03310 0.03664 0.03888 Eigenvalues --- 0.04064 0.04289 0.04371 0.04423 0.04453 Eigenvalues --- 0.04528 0.04562 0.04580 0.04643 0.04752 Eigenvalues --- 0.04823 0.04838 0.04893 0.04942 0.05030 Eigenvalues --- 0.05100 0.05189 0.05264 0.05310 0.05464 Eigenvalues --- 0.05500 0.05531 0.05680 0.05824 0.05952 Eigenvalues --- 0.06242 0.06288 0.06360 0.06492 0.06525 Eigenvalues --- 0.06621 0.06718 0.06805 0.06919 0.06980 Eigenvalues --- 0.07043 0.07085 0.07157 0.07168 0.07272 Eigenvalues --- 0.07310 0.07453 0.07794 0.08022 0.08489 Eigenvalues --- 0.08617 0.09182 0.09310 0.09477 0.09739 Eigenvalues --- 0.10151 0.10195 0.10216 0.10265 0.10389 Eigenvalues --- 0.10443 0.10767 0.10831 0.10840 0.10915 Eigenvalues --- 0.11016 0.11119 0.11518 0.12055 0.12420 Eigenvalues --- 0.12782 0.14085 0.14591 0.15028 0.15304 Eigenvalues --- 0.15490 0.15849 0.15929 0.15958 0.15968 Eigenvalues --- 0.15994 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16018 0.16029 Eigenvalues --- 0.16044 0.16079 0.16429 0.16788 0.17191 Eigenvalues --- 0.17306 0.17569 0.17949 0.18084 0.18127 Eigenvalues --- 0.18881 0.19153 0.19203 0.19543 0.19833 Eigenvalues --- 0.20194 0.20278 0.20551 0.20912 0.21415 Eigenvalues --- 0.21738 0.23247 0.23653 0.24245 0.24646 Eigenvalues --- 0.24701 0.24923 0.24939 0.24961 0.24994 Eigenvalues --- 0.25009 0.25088 0.25289 0.25362 0.25454 Eigenvalues --- 0.25499 0.25842 0.25993 0.26266 0.26338 Eigenvalues --- 0.26524 0.26704 0.26769 0.26889 0.27322 Eigenvalues --- 0.28335 0.28983 0.29195 0.29618 0.30393 Eigenvalues --- 0.30534 0.30722 0.31071 0.31368 0.31380 Eigenvalues --- 0.31453 0.31562 0.31728 0.31750 0.31761 Eigenvalues --- 0.31768 0.31808 0.31900 0.31922 0.31944 Eigenvalues --- 0.31962 0.31993 0.32082 0.32171 0.32820 Eigenvalues --- 0.33993 0.34025 0.34043 0.34058 0.34131 Eigenvalues --- 0.34211 0.34219 0.34225 0.34233 0.34254 Eigenvalues --- 0.34312 0.34384 0.34393 0.35587 0.38260 Eigenvalues --- 0.39024 0.39619 0.39873 0.40234 0.40944 Eigenvalues --- 0.41214 0.41610 0.41924 0.42127 0.42608 Eigenvalues --- 0.43160 0.43521 0.43655 0.43889 0.43993 Eigenvalues --- 0.44068 0.44215 0.44306 0.44908 0.45342 Eigenvalues --- 0.45595 0.45738 0.46044 0.46136 0.46588 Eigenvalues --- 0.47193 0.50431 0.51308 0.51748 0.53101 Eigenvalues --- 0.54220 0.54917 0.55663 0.56610 0.57580 Eigenvalues --- 0.57615 0.57846 0.58063 0.58192 0.58285 Eigenvalues --- 0.58383 0.59810 0.71812 0.94299 0.96474 Eigenvalues --- 0.97883 1.34480 7.11817 RFO step: Lambda=-6.95264902D-03 EMin= 1.72737125D-03 Quartic linear search produced a step of -0.25484. Iteration 1 RMS(Cart)= 0.08065217 RMS(Int)= 0.00169804 Iteration 2 RMS(Cart)= 0.00490615 RMS(Int)= 0.00011987 Iteration 3 RMS(Cart)= 0.00001119 RMS(Int)= 0.00011983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011983 ITry= 1 IFail=0 DXMaxC= 5.21D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53250 0.00169 -0.00063 0.00118 0.00042 2.53291 R2 2.59036 -0.00437 -0.00048 -0.00769 -0.00831 2.58206 R3 2.81361 0.00050 0.00041 0.00143 0.00184 2.81545 R4 6.74917 0.00523 -0.01126 0.04268 0.03156 6.78073 R5 2.90095 0.00168 0.00477 -0.00213 0.00272 2.90366 R6 2.05238 0.00143 0.00109 -0.00025 0.00084 2.05322 R7 2.73274 -0.00348 -0.00310 -0.00850 -0.01165 2.72109 R8 2.69979 -0.00984 -0.00258 -0.00639 -0.00897 2.69082 R9 2.90483 -0.00037 -0.00048 0.00180 0.00150 2.90634 R10 2.06742 0.00054 0.00014 0.00094 0.00108 2.06850 R11 2.68214 -0.00103 -0.00113 0.00039 -0.00075 2.68139 R12 2.84729 0.00196 -0.00048 0.00273 0.00227 2.84955 R13 2.07111 0.00055 -0.00016 0.00175 0.00160 2.07271 R14 2.70562 -0.00245 -0.00090 -0.00305 -0.00395 2.70166 R15 2.04616 0.00033 0.00028 0.00001 0.00029 2.04645 R16 2.70319 -0.00079 0.00014 0.00045 0.00058 2.70377 R17 1.83643 0.00022 0.00073 -0.00244 -0.00171 1.83472 R18 1.83704 -0.00185 -0.00090 -0.00174 -0.00264 1.83440 R19 2.52251 -0.00448 0.00011 -0.01518 -0.01507 2.50744 R20 2.30464 0.00652 0.00500 0.00595 0.01093 2.31556 R21 6.32943 0.00476 -0.00695 0.06753 0.06048 6.38992 R22 2.72999 0.00025 0.00151 0.00045 0.00196 2.73195 R23 4.74068 0.00343 -0.01268 0.06576 0.05302 4.79371 R24 2.05759 -0.00002 -0.00010 -0.00018 -0.00029 2.05731 R25 2.06512 -0.00058 -0.00067 -0.00049 -0.00116 2.06396 R26 2.06670 -0.00076 -0.00083 -0.00090 -0.00173 2.06497 R27 2.90794 -0.00603 -0.00020 -0.00556 -0.00564 2.90231 R28 2.06400 0.00075 -0.00023 0.00210 0.00187 2.06587 R29 2.72919 -0.00443 0.00099 -0.00341 -0.00237 2.72682 R30 2.89603 -0.00009 0.00297 -0.00776 -0.00479 2.89125 R31 2.88980 0.00707 0.00398 0.01443 0.01834 2.90814 R32 2.07407 0.00030 0.00049 0.00049 0.00097 2.07505 R33 2.70609 -0.00238 0.00311 -0.01006 -0.00699 2.69909 R34 2.66302 -0.00173 -0.00512 0.01725 0.01213 2.67515 R35 2.93513 0.00086 0.00294 -0.00362 -0.00077 2.93437 R36 2.07435 0.00082 -0.00047 0.00357 0.00310 2.07745 R37 2.67675 -0.00112 0.00133 -0.00590 -0.00458 2.67217 R38 2.93510 -0.00256 -0.00333 -0.00369 -0.00699 2.92811 R39 2.07390 0.00073 0.00062 0.00012 0.00074 2.07464 R40 2.67998 0.00043 -0.00176 0.00439 0.00263 2.68261 R41 2.07099 -0.00214 -0.00040 -0.00423 -0.00463 2.06636 R42 2.73235 -0.00094 0.00115 0.00436 0.00550 2.73786 R43 1.85034 0.00011 -0.00464 0.01194 0.00730 1.85765 R44 1.83610 -0.00162 -0.00098 -0.00111 -0.00209 1.83401 R45 2.50299 0.00043 0.00058 -0.00099 -0.00041 2.50257 R46 2.30879 0.00257 0.00042 0.00208 0.00249 2.31128 R47 2.73963 -0.00007 -0.00033 0.00074 0.00040 2.74004 R48 2.90048 -0.00147 0.00078 0.00748 0.00821 2.90869 R49 2.06216 0.00106 0.00036 0.00126 0.00162 2.06378 R50 2.70842 -0.00193 0.00088 -0.00292 -0.00191 2.70651 R51 2.89836 -0.00003 -0.00300 -0.00313 -0.00613 2.89223 R52 2.92586 0.00149 0.00018 -0.00202 -0.00184 2.92402 R53 2.06736 -0.00166 -0.00097 -0.00325 -0.00422 2.06314 R54 2.70540 0.00124 -0.00016 -0.00132 -0.00137 2.70403 R55 2.64907 0.00189 0.00043 0.00272 0.00315 2.65221 R56 2.90154 0.00073 0.00048 0.00037 0.00083 2.90237 R57 2.07040 0.00058 -0.00001 0.00111 0.00110 2.07151 R58 2.68509 -0.00023 0.00029 -0.00100 -0.00071 2.68438 R59 2.96078 -0.00231 0.00035 0.00246 0.00267 2.96345 R60 2.06085 0.00013 0.00129 -0.00248 -0.00119 2.05966 R61 2.69921 -0.00127 -0.00425 0.00867 0.00442 2.70363 R62 2.05157 0.00186 0.00168 -0.00050 0.00117 2.05275 R63 2.71628 0.00265 0.00221 0.00212 0.00433 2.72061 R64 1.84473 -0.00203 -0.00101 -0.00119 -0.00220 1.84253 R65 1.83770 -0.00132 -0.00094 -0.00062 -0.00157 1.83613 R66 2.53991 -0.00766 -0.00302 -0.00734 -0.01036 2.52955 R67 2.30360 -0.00408 -0.00170 0.00039 -0.00131 2.30229 R68 2.74260 -0.00380 -0.00262 -0.00195 -0.00457 2.73803 R69 2.06003 0.00040 0.00030 0.00014 0.00043 2.06046 R70 2.05879 0.00070 0.00046 0.00055 0.00100 2.05979 R71 2.06121 -0.00016 -0.00016 -0.00024 -0.00041 2.06081 R72 2.87890 0.00432 0.00691 -0.00064 0.00627 2.88517 R73 2.07922 0.00091 -0.00041 0.00278 0.00237 2.08158 R74 2.70349 0.00028 0.00186 -0.00272 -0.00085 2.70264 R75 2.89553 0.00358 0.00379 0.00178 0.00556 2.90109 R76 2.91308 -0.00047 -0.00158 0.00082 -0.00076 2.91232 R77 2.06776 0.00003 0.00017 -0.00029 -0.00011 2.06765 R78 2.69208 0.00048 0.00002 -0.00112 -0.00110 2.69098 R79 2.67282 -0.00121 -0.00078 -0.00070 -0.00149 2.67134 R80 2.91621 0.00012 -0.00025 0.00117 0.00091 2.91712 R81 2.06824 0.00030 0.00072 -0.00085 -0.00013 2.06811 R82 2.66294 -0.00041 -0.00062 0.00021 -0.00041 2.66253 R83 2.90154 0.00187 -0.00107 0.00701 0.00594 2.90749 R84 2.07082 0.00005 0.00044 -0.00094 -0.00050 2.07032 R85 2.67194 -0.00083 -0.00124 0.00088 -0.00035 2.67159 R86 2.06943 -0.00077 0.00027 -0.00257 -0.00231 2.06713 R87 1.83586 -0.00144 -0.00082 -0.00113 -0.00195 1.83391 R88 1.84110 -0.00172 -0.00092 -0.00125 -0.00217 1.83894 R89 1.83721 -0.00103 -0.00122 0.00028 -0.00094 1.83627 R90 2.54363 -0.00589 -0.00234 -0.00525 -0.00759 2.53604 R91 2.29175 -0.00238 -0.00081 -0.00025 -0.00105 2.29070 R92 2.72264 -0.00241 -0.00019 -0.00434 -0.00454 2.71810 R93 2.06084 -0.00011 -0.00016 0.00003 -0.00013 2.06071 R94 2.05985 -0.00002 -0.00021 0.00059 0.00038 2.06023 R95 2.06858 -0.00005 -0.00008 0.00010 0.00002 2.06860 R96 2.06267 0.00020 0.00010 0.00014 0.00024 2.06291 R97 2.06398 -0.00016 -0.00006 -0.00053 -0.00059 2.06339 R98 2.05684 -0.00005 0.00008 -0.00032 -0.00024 2.05660 A1 2.16008 0.00053 0.00198 0.00308 0.00541 2.16550 A2 2.17492 0.00019 -0.00148 0.01239 0.01049 2.18541 A3 2.58700 0.00160 -0.00333 0.01578 0.01160 2.59860 A4 1.94579 -0.00068 -0.00027 -0.01686 -0.01716 1.92863 A5 0.88029 -0.00133 0.00321 -0.05050 -0.04691 0.83338 A6 1.92251 0.00264 0.00301 -0.00061 0.00237 1.92488 A7 1.98368 0.00167 0.00192 0.00013 0.00198 1.98565 A8 1.98302 -0.00044 -0.00339 0.01521 0.01185 1.99487 A9 1.87625 -0.00185 0.00195 -0.00785 -0.00583 1.87042 A10 1.93260 0.00140 -0.00332 0.00726 0.00380 1.93641 A11 1.75802 -0.00399 -0.00043 -0.01596 -0.01633 1.74168 A12 1.91455 -0.00086 0.00157 -0.00213 -0.00049 1.91406 A13 1.87020 0.00075 0.00025 0.00326 0.00348 1.87368 A14 1.97389 0.00177 -0.00168 0.00685 0.00509 1.97897 A15 1.87733 0.00145 0.00169 0.00413 0.00581 1.88315 A16 1.95357 -0.00303 -0.00234 -0.01306 -0.01543 1.93813 A17 1.86931 0.00013 0.00076 0.00177 0.00254 1.87185 A18 1.89103 -0.00108 -0.00128 -0.00170 -0.00305 1.88797 A19 1.88181 0.00046 0.00283 -0.00173 0.00109 1.88289 A20 1.84661 -0.00029 -0.00072 -0.00296 -0.00361 1.84300 A21 1.93188 0.00046 -0.00036 -0.00051 -0.00084 1.93104 A22 1.96115 0.00070 -0.00055 0.00898 0.00845 1.96961 A23 1.94682 -0.00032 0.00016 -0.00263 -0.00249 1.94433 A24 2.06148 -0.00007 -0.00039 0.00532 0.00458 2.06607 A25 2.08852 0.00035 0.00024 -0.00262 -0.00219 2.08634 A26 2.13154 -0.00023 0.00038 -0.00293 -0.00236 2.12917 A27 2.09487 0.00017 -0.00197 0.00416 0.00160 2.09647 A28 2.12272 0.01378 0.00151 0.00069 0.00220 2.12491 A29 1.91807 0.00058 0.00001 0.00287 0.00288 1.92095 A30 1.90037 -0.00093 0.00020 -0.00380 -0.00361 1.89676 A31 1.98557 -0.00423 -0.00264 -0.00340 -0.00593 1.97964 A32 2.14644 0.00181 -0.00342 -0.00507 -0.00844 2.13800 A33 2.15038 0.00248 0.00613 0.00834 0.01433 2.16471 A34 2.72977 0.00435 0.00558 0.00692 0.01222 2.74199 A35 2.03429 -0.00067 0.00145 -0.00815 -0.00670 2.02760 A36 1.83458 -0.00012 -0.00110 0.00319 0.00209 1.83667 A37 1.92343 -0.00026 -0.00078 -0.00179 -0.00258 1.92085 A38 1.92428 -0.00011 -0.00029 -0.00178 -0.00207 1.92221 A39 1.93210 0.00030 0.00100 0.00092 0.00192 1.93402 A40 1.93164 0.00024 0.00079 0.00052 0.00132 1.93296 A41 1.91658 -0.00006 0.00031 -0.00094 -0.00064 1.91594 A42 1.90616 0.00353 -0.00021 0.00222 0.00206 1.90823 A43 1.89468 -0.00461 0.00161 0.00010 0.00154 1.89622 A44 2.02864 -0.00456 -0.00284 -0.01654 -0.01940 2.00925 A45 1.92724 0.00259 -0.00158 0.00309 0.00147 1.92871 A46 1.89451 -0.00029 0.00118 0.00101 0.00208 1.89658 A47 1.81010 0.00355 0.00185 0.01106 0.01309 1.82318 A48 1.87111 -0.00621 -0.00710 0.00981 0.00287 1.87399 A49 1.97153 0.00139 0.00195 0.00219 0.00343 1.97496 A50 1.97364 0.01980 0.00990 -0.00221 0.00766 1.98130 A51 1.88367 0.00342 0.00363 -0.02067 -0.01689 1.86678 A52 1.83394 -0.00475 -0.00125 -0.01058 -0.01195 1.82199 A53 1.92174 -0.01444 -0.00746 0.01888 0.01165 1.93339 A54 1.93816 -0.00567 -0.00239 0.01948 0.01682 1.95498 A55 1.84809 0.00036 0.00178 -0.00290 -0.00090 1.84719 A56 1.93942 0.00836 0.00883 -0.00043 0.00849 1.94791 A57 1.90415 0.00152 0.00016 -0.01549 -0.01521 1.88894 A58 1.90318 -0.00276 -0.00500 -0.01081 -0.01589 1.88729 A59 1.93031 -0.00184 -0.00340 0.01040 0.00684 1.93715 A60 1.95821 -0.00108 0.00172 0.00087 0.00226 1.96047 A61 1.83892 0.00088 -0.00021 0.00111 0.00092 1.83984 A62 1.96675 0.00114 0.00020 0.00515 0.00551 1.97226 A63 1.88611 -0.00078 -0.00181 -0.00544 -0.00710 1.87901 A64 1.87196 -0.00056 -0.00162 -0.00194 -0.00353 1.86843 A65 1.94140 0.00035 0.00173 -0.00013 0.00152 1.94292 A66 1.82333 -0.00504 0.00322 0.01328 0.01642 1.83976 A67 1.98908 -0.00276 -0.00290 -0.00869 -0.01167 1.97741 A68 1.92227 0.00444 -0.00406 0.00293 -0.00120 1.92107 A69 1.86719 0.00511 0.00338 -0.00337 0.00010 1.86729 A70 1.92414 -0.00097 -0.00009 0.00037 0.00031 1.92445 A71 1.93355 -0.00100 0.00081 -0.00359 -0.00272 1.93082 A72 2.02324 0.00151 -0.00018 0.00220 0.00120 2.02444 A73 2.08479 0.00943 0.00139 0.00795 0.00934 2.09413 A74 1.83873 0.00071 0.00784 -0.00786 -0.00001 1.83872 A75 1.89633 -0.00041 -0.00051 0.00038 -0.00013 1.89620 A76 1.92431 0.00210 0.00124 0.00301 0.00427 1.92858 A77 2.18943 -0.00150 0.00163 -0.00953 -0.00789 2.18154 A78 2.16922 -0.00059 -0.00298 0.00663 0.00366 2.17288 A79 2.04105 0.00000 -0.00036 0.00025 -0.00011 2.04094 A80 1.86578 0.00081 0.00169 0.00609 0.00778 1.87356 A81 1.91465 0.00125 -0.00101 -0.00023 -0.00154 1.91312 A82 1.91141 -0.00373 0.00203 0.00218 0.00433 1.91574 A83 1.91184 0.00026 0.00202 0.00759 0.00962 1.92145 A84 1.83453 0.00265 -0.00008 -0.00198 -0.00210 1.83243 A85 2.01847 -0.00104 -0.00417 -0.01222 -0.01629 2.00218 A86 1.93962 -0.00031 -0.00086 -0.00171 -0.00251 1.93710 A87 1.95419 0.00033 -0.00154 0.00374 0.00200 1.95620 A88 1.88242 -0.00111 -0.00021 -0.00272 -0.00290 1.87952 A89 1.83145 -0.00016 0.00129 -0.00050 0.00088 1.83233 A90 1.92755 0.00015 -0.00039 -0.00138 -0.00181 1.92575 A91 1.92917 0.00116 0.00174 0.00268 0.00446 1.93363 A92 1.94887 -0.00048 -0.00272 0.00935 0.00646 1.95533 A93 1.88654 -0.00065 -0.00046 -0.00419 -0.00450 1.88203 A94 1.94192 0.00097 0.00159 -0.00087 0.00064 1.94257 A95 1.88988 0.00080 0.00119 0.00142 0.00264 1.89251 A96 1.86027 -0.00051 0.00083 -0.00492 -0.00400 1.85627 A97 1.93626 -0.00012 -0.00045 -0.00057 -0.00105 1.93520 A98 1.94801 -0.00033 0.00125 0.01035 0.01122 1.95923 A99 1.87741 -0.00038 -0.00594 0.00120 -0.00473 1.87268 A100 1.93947 0.00119 0.00390 -0.01354 -0.00942 1.93004 A101 1.89846 0.00105 0.00065 0.00256 0.00342 1.90189 A102 1.96243 -0.00125 -0.00081 -0.00348 -0.00420 1.95823 A103 1.83195 -0.00023 0.00050 0.00301 0.00338 1.83534 A104 1.85907 -0.00844 -0.00085 0.01433 0.01365 1.87273 A105 1.96801 0.00762 -0.00204 -0.00135 -0.00320 1.96481 A106 1.90743 0.00014 0.00463 -0.00833 -0.00378 1.90365 A107 1.91678 0.00018 -0.00397 -0.00381 -0.00824 1.90854 A108 1.89224 0.00000 0.00046 -0.00756 -0.00690 1.88534 A109 1.91814 0.00006 0.00171 0.00647 0.00829 1.92643 A110 1.97206 -0.00196 -0.00204 0.00520 0.00300 1.97506 A111 2.05829 0.00332 0.00301 0.00852 0.01152 2.06982 A112 1.84418 0.00043 -0.00089 0.00254 0.00165 1.84582 A113 1.90332 -0.00247 -0.00396 -0.00201 -0.00596 1.89735 A114 2.17805 -0.00821 -0.00328 -0.00766 -0.01098 2.16706 A115 2.02630 0.00853 0.00495 -0.00280 0.00211 2.02841 A116 2.07707 -0.00041 -0.00162 0.01135 0.00969 2.08677 A117 2.19895 -0.00883 -0.00951 -0.00392 -0.01343 2.18552 A118 1.92993 -0.00021 0.00027 -0.00178 -0.00151 1.92843 A119 1.94357 -0.00131 -0.00425 0.00360 -0.00064 1.94293 A120 1.81870 0.00013 0.00083 -0.00036 0.00048 1.81917 A121 1.92627 0.00020 0.00041 -0.00200 -0.00158 1.92468 A122 1.92240 0.00061 0.00092 0.00193 0.00285 1.92525 A123 1.92045 0.00060 0.00185 -0.00125 0.00060 1.92106 A124 1.87878 0.00020 0.00254 0.00153 0.00407 1.88285 A125 1.93432 -0.00198 -0.00373 -0.00351 -0.00726 1.92707 A126 1.94599 0.00246 0.00447 -0.00079 0.00371 1.94970 A127 1.90905 0.00045 0.00206 -0.00231 -0.00025 1.90881 A128 1.88587 -0.00103 -0.00097 -0.00017 -0.00111 1.88476 A129 1.90872 -0.00009 -0.00421 0.00518 0.00096 1.90968 A130 1.93264 -0.00080 0.00013 -0.00599 -0.00587 1.92677 A131 1.95775 0.00072 -0.00033 0.00453 0.00419 1.96195 A132 1.85379 0.00046 0.00047 -0.00014 0.00032 1.85411 A133 1.82207 0.00030 0.00069 0.00198 0.00268 1.82475 A134 1.94382 -0.00017 -0.00104 -0.00269 -0.00374 1.94008 A135 1.95600 -0.00055 0.00005 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1.03757 0.00050 0.00406 0.00155 0.00561 1.04318 D196 -1.02517 0.00045 0.00307 0.00026 0.00332 -1.02184 D197 -3.13589 0.00011 0.00296 -0.00586 -0.00290 -3.13879 D198 -1.09308 0.00030 0.00900 -0.00206 0.00692 -1.08616 D199 3.12737 0.00025 0.00800 -0.00335 0.00463 3.13200 D200 1.01664 -0.00009 0.00790 -0.00947 -0.00159 1.01505 D201 1.05112 -0.00060 0.00021 -0.00126 -0.00103 1.05009 D202 -1.01765 0.00008 -0.00190 0.00042 -0.00148 -1.01913 D203 -3.07978 0.00112 0.00054 -0.00105 -0.00056 -3.08034 D204 3.10269 -0.00090 0.00044 -0.02726 -0.02682 3.07587 D205 -0.09838 -0.00070 0.00295 -0.01786 -0.01488 -0.11327 D206 -1.11923 0.00013 0.00558 -0.02595 -0.02037 -1.13960 D207 1.96288 0.00033 0.00809 -0.01655 -0.00844 1.95444 D208 0.95733 0.00002 0.00514 -0.02588 -0.02077 0.93656 D209 -2.24374 0.00022 0.00765 -0.01648 -0.00884 -2.25258 D210 2.96361 -0.00002 0.00246 -0.00419 -0.00174 2.96187 D211 0.90394 0.00017 0.00254 -0.00267 -0.00014 0.90381 D212 -1.11105 0.00025 0.00211 -0.00455 -0.00245 -1.11350 D213 0.93575 -0.00033 0.00173 -0.00564 -0.00391 0.93184 D214 -1.12392 -0.00014 0.00181 -0.00412 -0.00231 -1.12623 D215 -3.13891 -0.00005 0.00138 -0.00600 -0.00462 3.13965 D216 -1.20674 -0.00039 0.00156 -0.01092 -0.00937 -1.21611 D217 3.01678 -0.00020 0.00164 -0.00940 -0.00776 3.00901 D218 1.00178 -0.00012 0.00121 -0.01128 -0.01007 0.99171 D219 -1.00845 -0.00059 -0.00468 0.00067 -0.00402 -1.01247 D220 -3.10199 -0.00019 -0.00508 0.00425 -0.00085 -3.10284 D221 1.07512 0.00012 -0.00428 0.00511 0.00083 1.07595 D222 -2.80942 0.00052 0.00322 -0.00907 -0.00584 -2.81526 D223 -0.70379 -0.00026 0.00308 -0.01797 -0.01488 -0.71867 D224 1.33018 -0.00035 0.00329 -0.01587 -0.01258 1.31760 D225 -0.91529 0.00024 -0.00029 0.00978 0.00948 -0.90582 D226 1.15445 0.00009 -0.00223 0.01205 0.00982 1.16427 D227 -3.08190 -0.00025 -0.00277 0.01233 0.00957 -3.07234 D228 1.13325 0.00022 -0.00023 0.00790 0.00767 1.14091 D229 -3.08019 0.00008 -0.00217 0.01018 0.00801 -3.07219 D230 -1.03336 -0.00026 -0.00270 0.01046 0.00775 -1.02561 D231 -3.09533 0.00048 0.00022 0.01185 0.01207 -3.08326 D232 -1.02559 0.00033 -0.00171 0.01413 0.01241 -1.01318 D233 1.02124 -0.00001 -0.00225 0.01441 0.01216 1.03340 D234 -0.93937 -0.00018 -0.00032 0.00952 0.00920 -0.93017 D235 1.23542 -0.00006 -0.00142 0.00911 0.00768 1.24311 D236 -2.96912 -0.00004 -0.00094 0.01058 0.00964 -2.95948 D237 -1.10641 0.00000 -0.00130 -0.00490 -0.00620 -1.11261 D238 0.96479 0.00032 -0.00100 -0.00330 -0.00430 0.96049 D239 3.08184 0.00029 -0.00128 0.00023 -0.00104 3.08080 D240 3.10690 -0.00007 -0.00099 -0.00232 -0.00331 3.10359 D241 -1.10508 0.00025 -0.00069 -0.00071 -0.00141 -1.10649 D242 1.01197 0.00022 -0.00097 0.00282 0.00185 1.01382 D243 1.09060 -0.00055 0.00057 -0.00996 -0.00940 1.08119 D244 -3.12139 -0.00024 0.00086 -0.00836 -0.00750 -3.12889 D245 -1.00434 -0.00026 0.00059 -0.00483 -0.00424 -1.00858 D246 1.01375 0.00123 -0.01230 0.06428 0.05198 1.06572 D247 -1.13845 0.00141 -0.01538 0.06845 0.05308 -1.08538 D248 3.09335 0.00105 -0.01253 0.06058 0.04805 3.14140 D249 0.01829 0.00040 -0.00078 0.01055 0.00973 0.02802 D250 -3.06396 -0.00026 -0.00366 0.00079 -0.00284 -3.06680 D251 2.92677 -0.00039 0.00620 -0.03186 -0.02566 2.90111 D252 -1.27789 -0.00034 0.00645 -0.03137 -0.02492 -1.30282 D253 0.86713 -0.00047 0.00681 -0.03392 -0.02711 0.84003 Item Value Threshold Converged? Maximum Force 0.019798 0.000450 NO RMS Force 0.002695 0.000300 NO Maximum Displacement 0.520597 0.001800 NO RMS Displacement 0.081632 0.001200 NO Predicted change in Energy=-5.314278D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:56:28 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.917344 0.750990 0.941766 2 6 0 -5.695768 -1.018414 -0.194846 3 6 0 -6.705346 -0.795893 -1.331610 4 6 0 -8.107366 -0.568689 -0.741646 5 6 0 -8.032364 0.594933 0.214482 6 1 0 -6.735377 -1.714517 -1.926073 7 1 0 -8.789391 -0.344419 -1.570849 8 1 0 -8.823949 1.330447 0.286313 9 1 0 -5.791287 -2.025302 0.202110 10 8 0 -5.856040 -0.108999 0.910010 11 8 0 -4.345287 -0.736009 -0.546976 12 8 0 -6.343688 0.260352 -2.207350 13 1 0 -5.789405 0.905808 -1.739597 14 8 0 -8.456361 -1.795804 -0.096419 15 1 0 -9.341771 -1.702717 0.290471 16 6 0 -6.606915 1.931630 1.795843 17 8 0 -7.671845 2.668870 2.083961 18 8 0 -5.466426 2.206677 2.149533 19 6 0 -7.428313 3.866513 2.856201 20 1 0 -8.407858 4.320316 2.996840 21 1 0 -6.979020 3.607500 3.817422 22 1 0 -6.765017 4.539536 2.307433 23 6 0 -2.583845 -0.263446 -2.046227 24 6 0 -1.409615 -1.480837 -0.294722 25 6 0 -1.743388 -2.670414 -1.212208 26 6 0 -3.218062 -2.635424 -1.697287 27 6 0 -3.777039 -1.192538 -1.778148 28 1 0 -2.012263 -0.644594 -2.896595 29 1 0 -1.604813 -3.571357 -0.597682 30 1 0 -3.199765 -3.043098 -2.716475 31 1 0 -4.511104 -1.108398 -2.584218 32 1 0 -2.004529 -1.596062 0.621004 33 8 0 -1.759575 -0.217932 -0.862728 34 8 0 -0.067670 -1.474143 0.155993 35 8 0 -0.906004 -2.700474 -2.351254 36 1 0 -0.068279 -3.115547 -2.047498 37 8 0 -4.094777 -3.375271 -0.861106 38 1 0 -3.926347 -4.321621 -0.995100 39 6 0 -2.946528 1.198301 -2.315670 40 8 0 -2.394835 1.612211 -3.446200 41 8 0 -3.630650 1.897954 -1.581927 42 6 0 1.804557 0.009988 0.450282 43 6 0 3.798921 -1.275488 0.165569 44 6 0 3.342564 -1.315011 -1.312397 45 6 0 1.854672 -1.671466 -1.446622 46 6 0 0.939768 -0.737887 -0.580250 47 1 0 2.339551 0.797938 -0.084146 48 1 0 3.931021 -2.084843 -1.824957 49 1 0 1.586897 -1.554588 -2.496656 50 1 0 0.450911 0.001301 -1.208417 51 1 0 4.110682 -2.265153 0.505155 52 8 0 2.736072 -0.899752 1.046867 53 8 0 4.866641 -0.369289 0.258106 54 8 0 3.508973 -0.050497 -1.937832 55 1 0 4.376368 0.280274 -1.639690 56 8 0 1.641222 -3.056407 -1.158056 57 1 0 1.588975 -3.169561 -0.194443 58 6 0 0.903847 0.747012 1.444243 59 8 0 0.674793 0.337400 2.697860 60 8 0 0.336371 1.739384 1.022973 61 6 0 1.286853 -0.816501 3.324931 62 1 0 1.093696 -1.716127 2.739933 63 1 0 2.359554 -0.674070 3.455749 64 1 0 0.797128 -0.884671 4.296930 65 6 0 7.267985 -0.597514 0.309777 66 6 0 7.505789 1.719340 0.814540 67 6 0 6.254537 1.727726 1.714204 68 6 0 5.994305 0.313919 2.276666 69 6 0 5.975391 -0.696224 1.116293 70 1 0 8.106038 -0.836666 0.983449 71 1 0 5.403447 2.013477 1.088344 72 1 0 6.810240 0.053936 2.959981 73 1 0 5.853434 -1.709766 1.509266 74 1 0 7.591064 2.665174 0.271125 75 8 0 7.435485 0.726642 -0.203990 76 8 0 8.610035 1.524026 1.675232 77 1 0 9.419989 1.801510 1.218317 78 8 0 6.365172 2.720281 2.708049 79 1 0 7.211742 2.569007 3.163467 80 8 0 4.809332 0.221489 3.042152 81 1 0 4.069790 0.448903 2.454288 82 6 0 7.291213 -1.602012 -0.850938 83 8 0 8.327125 -1.591265 -1.704034 84 8 0 6.417860 -2.432667 -0.980012 85 6 0 9.455647 -0.707483 -1.584722 86 1 0 10.205129 -1.119369 -2.261310 87 1 0 9.185425 0.305000 -1.885473 88 1 0 9.853089 -0.702111 -0.564780 89 6 0 -2.626090 2.993161 -3.822893 90 1 0 -3.696737 3.173522 -3.936376 91 1 0 -2.214406 3.657781 -3.060631 92 1 0 -2.106433 3.118646 -4.770846 93 19 0 -3.371496 1.289582 1.051739 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1101809 0.0217928 0.0202221 Leave Link 202 at Thu Oct 23 03:56:28 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8718.8291536903 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 03:56:28 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.38D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 730 739 749 754 762 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 03:56:31 2014, MaxMem= 1048576000 cpu: 22.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:56:31 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.000633 -0.012266 0.008204 Rot= 0.999998 -0.001807 0.000240 -0.000280 Ang= -0.21 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85183220671 Leave Link 401 at Thu Oct 23 03:56:49 2014, MaxMem= 1048576000 cpu: 140.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.03589460331 DIIS: error= 3.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.03589460331 IErMin= 1 ErrMin= 3.13D-03 ErrMax= 3.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-02 BMatP= 1.98D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.13D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.874 Goal= None Shift= 0.000 GapD= 0.874 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.83D-04 MaxDP=2.88D-02 OVMax= 3.15D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.83D-04 CP: 1.00D+00 E= -3496.07289063391 Delta-E= -0.036996030603 Rises=F Damp=F DIIS: error= 4.36D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07289063391 IErMin= 2 ErrMin= 4.36D-04 ErrMax= 4.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-04 BMatP= 1.98D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.36D-03 Coeff-Com: -0.367D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.365D-01 0.104D+01 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=6.28D-05 MaxDP=5.27D-03 DE=-3.70D-02 OVMax= 7.23D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.10D-05 CP: 9.99D-01 1.05D+00 E= -3496.07273027049 Delta-E= 0.000160363423 Rises=F Damp=F DIIS: error= 6.28D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07289063391 IErMin= 2 ErrMin= 4.36D-04 ErrMax= 6.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 6.13D-04 IDIUse=3 WtCom= 2.85D-01 WtEn= 7.15D-01 Coeff-Com: -0.472D-01 0.630D+00 0.417D+00 Coeff-En: 0.000D+00 0.561D+00 0.439D+00 Coeff: -0.135D-01 0.581D+00 0.433D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=4.51D-03 DE= 1.60D-04 OVMax= 7.45D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 9.99D-01 1.07D+00 4.25D-01 E= -3496.07354971801 Delta-E= -0.000819447519 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07354971801 IErMin= 4 ErrMin= 1.96D-04 ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-05 BMatP= 6.13D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: -0.200D-01 0.219D+00 0.260D+00 0.541D+00 Coeff-En: 0.000D+00 0.000D+00 0.372D-01 0.963D+00 Coeff: -0.200D-01 0.218D+00 0.260D+00 0.542D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.80D-03 DE=-8.19D-04 OVMax= 3.25D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.64D-06 CP: 9.99D-01 1.08D+00 4.98D-01 6.14D-01 E= -3496.07361116725 Delta-E= -0.000061449244 Rises=F Damp=F DIIS: error= 8.43D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07361116725 IErMin= 5 ErrMin= 8.43D-05 ErrMax= 8.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 9.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.717D-02 0.650D-01 0.122D+00 0.372D+00 0.448D+00 Coeff: -0.717D-02 0.650D-01 0.122D+00 0.372D+00 0.448D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=4.14D-06 MaxDP=5.41D-04 DE=-6.14D-05 OVMax= 1.02D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 9.99D-01 1.08D+00 5.09D-01 7.17D-01 6.05D-01 E= -3496.07362351404 Delta-E= -0.000012346785 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07362351404 IErMin= 6 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-07 BMatP= 1.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-03 0.248D-02 0.255D-01 0.109D+00 0.202D+00 0.662D+00 Coeff: -0.900D-03 0.248D-02 0.255D-01 0.109D+00 0.202D+00 0.662D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.21D-04 DE=-1.23D-05 OVMax= 1.15D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.40D-07 CP: 9.99D-01 1.08D+00 5.14D-01 7.31D-01 6.43D-01 CP: 7.45D-01 E= -3496.07362387168 Delta-E= -0.000000357641 Rises=F Damp=F DIIS: error= 5.50D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07362387168 IErMin= 7 ErrMin= 5.50D-06 ErrMax= 5.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 5.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-03-0.797D-02-0.186D-02 0.130D-01 0.563D-01 0.374D+00 Coeff-Com: 0.566D+00 Coeff: 0.455D-03-0.797D-02-0.186D-02 0.130D-01 0.563D-01 0.374D+00 Coeff: 0.566D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=4.19D-07 MaxDP=3.77D-05 DE=-3.58D-07 OVMax= 7.69D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.61D-07 CP: 9.99D-01 1.08D+00 5.13D-01 7.35D-01 6.54D-01 CP: 8.26D-01 6.49D-01 E= -3496.07362395900 Delta-E= -0.000000087322 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07362395900 IErMin= 8 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-09 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-03-0.452D-02-0.294D-02-0.132D-02 0.151D-01 0.152D+00 Coeff-Com: 0.310D+00 0.531D+00 Coeff: 0.307D-03-0.452D-02-0.294D-02-0.132D-02 0.151D-01 0.152D+00 Coeff: 0.310D+00 0.531D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=1.70D-05 DE=-8.73D-08 OVMax= 3.66D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 9.99D-01 1.08D+00 5.13D-01 7.35D-01 6.58D-01 CP: 8.33D-01 7.01D-01 6.83D-01 E= -3496.07362396597 Delta-E= -0.000000006970 Rises=F Damp=F DIIS: error= 8.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07362396597 IErMin= 9 ErrMin= 8.32D-07 ErrMax= 8.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 9.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.967D-04-0.115D-02-0.137D-02-0.325D-02-0.174D-02 0.196D-01 Coeff-Com: 0.796D-01 0.326D+00 0.582D+00 Coeff: 0.967D-04-0.115D-02-0.137D-02-0.325D-02-0.174D-02 0.196D-01 Coeff: 0.796D-01 0.326D+00 0.582D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=5.97D-08 MaxDP=6.47D-06 DE=-6.97D-09 OVMax= 1.46D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.81D-08 CP: 9.99D-01 1.08D+00 5.13D-01 7.35D-01 6.58D-01 CP: 8.38D-01 7.12D-01 7.87D-01 7.00D-01 E= -3496.07362396776 Delta-E= -0.000000001786 Rises=F Damp=F DIIS: error= 3.46D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07362396776 IErMin=10 ErrMin= 3.46D-07 ErrMax= 3.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 1.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-04-0.639D-04-0.398D-03-0.168D-02-0.291D-02-0.814D-02 Coeff-Com: 0.622D-02 0.120D+00 0.334D+00 0.553D+00 Coeff: 0.159D-04-0.639D-04-0.398D-03-0.168D-02-0.291D-02-0.814D-02 Coeff: 0.622D-02 0.120D+00 0.334D+00 0.553D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=2.07D-06 DE=-1.79D-09 OVMax= 3.23D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 9.99D-01 1.08D+00 5.13D-01 7.35D-01 6.58D-01 CP: 8.38D-01 7.17D-01 7.97D-01 7.71D-01 6.87D-01 E= -3496.07362396815 Delta-E= -0.000000000387 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07362396815 IErMin=11 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-11 BMatP= 2.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-05 0.126D-03-0.478D-04-0.557D-03-0.148D-02-0.745D-02 Coeff-Com: -0.713D-02 0.270D-01 0.118D+00 0.328D+00 0.543D+00 Coeff: -0.402D-05 0.126D-03-0.478D-04-0.557D-03-0.148D-02-0.745D-02 Coeff: -0.713D-02 0.270D-01 0.118D+00 0.328D+00 0.543D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=7.16D-09 MaxDP=8.09D-07 DE=-3.87D-10 OVMax= 1.24D-06 SCF Done: E(RB3LYP) = -3496.07362397 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0075 KE= 3.470093192768D+03 PE=-2.561118423470D+04 EE= 9.926188264268D+03 Leave Link 502 at Thu Oct 23 04:01:19 2014, MaxMem= 1048576000 cpu: 2154.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:01:20 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 04:01:20 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 04:02:30 2014, MaxMem= 1048576000 cpu: 558.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.27904731D+00 7.75865450D-01 1.09891123D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001847767 0.001024158 -0.000518854 2 6 0.002931436 0.001648440 0.000486178 3 6 0.001754636 -0.000881656 -0.001808820 4 6 -0.000132719 -0.000740576 0.000704425 5 6 0.000389096 0.000326819 0.000287277 6 1 0.000024140 0.000067890 -0.000241744 7 1 0.000009016 0.000401873 0.000079277 8 1 -0.000427748 -0.000142393 -0.000007523 9 1 0.000292123 -0.001292262 0.000848131 10 8 -0.000394958 0.000237909 -0.001299584 11 8 -0.001155766 -0.004159518 -0.001373613 12 8 -0.000761040 0.000459746 0.000032742 13 1 -0.000243897 0.000849943 0.000915949 14 8 -0.000323385 0.000799482 -0.000482649 15 1 0.000424769 -0.000061137 0.000002294 16 6 0.001007550 0.002207590 0.001350382 17 8 -0.001409782 -0.001307068 0.000461686 18 8 -0.005381195 0.001720393 0.002353197 19 6 -0.000193236 0.001206778 0.000611454 20 1 -0.000133831 -0.000188122 -0.000101729 21 1 -0.000027890 0.000034103 -0.000275978 22 1 -0.000098463 -0.000249618 0.000134317 23 6 0.003008002 -0.000474629 0.003447934 24 6 -0.004457543 -0.001659750 0.003711769 25 6 0.001115443 0.000503373 0.001540847 26 6 -0.000912646 0.000136028 0.001964342 27 6 -0.000576075 -0.000058800 -0.003736237 28 1 0.000518883 -0.000112019 0.000392281 29 1 -0.000785160 -0.000731360 -0.000460404 30 1 0.000185296 0.000291963 -0.000372956 31 1 0.000284097 -0.000384076 0.000462359 32 1 0.001429788 -0.001039402 0.001113589 33 8 0.001300286 0.000013335 -0.002685350 34 8 0.002812285 0.003729420 -0.004213611 35 8 0.002945452 -0.004349919 0.002580959 36 1 0.002058568 0.003637545 -0.003186223 37 8 -0.000162685 0.000868356 0.000215896 38 1 -0.000088009 0.000563669 -0.000320308 39 6 -0.000688490 -0.001026973 -0.001470540 40 8 -0.001362635 0.000963564 -0.000789708 41 8 0.000258278 -0.000061308 -0.000353065 42 6 0.000786901 -0.001739322 0.001254430 43 6 -0.001548484 -0.002114419 0.000322899 44 6 0.000277357 0.000681246 -0.001055755 45 6 -0.001701229 -0.002335276 0.003439235 46 6 -0.001393170 0.000525076 0.000047671 47 1 0.000796624 0.000052308 -0.000255597 48 1 0.000441071 -0.000113413 0.000412070 49 1 0.000112970 0.000145386 -0.001150557 50 1 -0.000700565 0.000703787 -0.001091722 51 1 0.000094071 -0.000173010 -0.000582005 52 8 -0.000171877 0.001768065 -0.000868882 53 8 0.000041609 0.000304782 -0.000927724 54 8 0.000698657 0.000994108 0.000857016 55 1 -0.000468403 -0.000479117 -0.001097501 56 8 -0.001941188 -0.000826705 -0.001294871 57 1 -0.001007931 0.001591439 -0.000185492 58 6 -0.000969935 0.000489492 -0.000932234 59 8 0.001080209 0.001735221 -0.001055353 60 8 -0.004542323 -0.003406384 0.003454787 61 6 -0.001716453 -0.000431950 0.000166815 62 1 0.000172636 0.000029724 0.000211741 63 1 -0.000804195 -0.000204888 0.000449431 64 1 -0.000243067 0.000187245 0.000017213 65 6 0.001234696 0.000007993 0.000175379 66 6 0.000265300 0.000496778 0.000721180 67 6 0.000300704 0.000175989 0.000651983 68 6 -0.000662322 -0.000441618 -0.000588119 69 6 -0.001138203 0.000595742 0.001957933 70 1 0.000004659 -0.000349961 0.000034992 71 1 -0.000382100 0.000208676 0.000067830 72 1 -0.000183409 -0.000859614 0.000141915 73 1 -0.000070860 -0.000228692 0.000071245 74 1 -0.000063061 0.000149716 -0.000085587 75 8 -0.000421083 0.000311062 0.000239416 76 8 0.000112362 -0.000244614 -0.000838407 77 1 -0.000367654 -0.000073874 0.000239619 78 8 0.000589138 -0.000108106 -0.000256151 79 1 -0.000576090 -0.000100887 -0.000309020 80 8 0.000442758 0.002674894 0.000243516 81 1 0.000508706 -0.001413658 -0.000940502 82 6 0.001265195 0.001323228 0.000146217 83 8 -0.002082407 -0.000748837 -0.000703256 84 8 0.001448973 -0.000327586 -0.000937828 85 6 0.000119859 -0.000620426 0.000287912 86 1 0.000049542 -0.000096508 0.000107957 87 1 0.000192873 -0.000167416 -0.000136702 88 1 -0.000035138 0.000281534 -0.000178914 89 6 -0.000071733 -0.000137297 0.000018794 90 1 -0.000105560 0.000051807 -0.000046100 91 1 -0.000023019 -0.000018585 0.000011177 92 1 -0.000017475 0.000067825 -0.000042676 93 19 0.011187839 -0.000562754 -0.000187810 ------------------------------------------------------------------- Cartesian Forces: Max 0.011187839 RMS 0.001451685 Leave Link 716 at Thu Oct 23 04:02:30 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011419509 RMS 0.002017100 Search for a local minimum. Step number 21 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20171D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -4.25D-03 DEPred=-5.31D-03 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 5.59D-01 DXNew= 2.7246D+00 1.6756D+00 Trust test= 7.99D-01 RLast= 5.59D-01 DXMaxT set to 1.68D+00 ITU= 1 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00312 0.00336 0.00365 0.00415 Eigenvalues --- 0.00477 0.00492 0.00531 0.00563 0.00679 Eigenvalues --- 0.00768 0.00813 0.00847 0.01011 0.01126 Eigenvalues --- 0.01230 0.01318 0.01364 0.01373 0.01494 Eigenvalues --- 0.01495 0.01550 0.01558 0.01559 0.01574 Eigenvalues --- 0.01585 0.01590 0.01616 0.01630 0.01680 Eigenvalues --- 0.01682 0.01706 0.01728 0.01773 0.01936 Eigenvalues --- 0.02033 0.02113 0.02236 0.02278 0.02302 Eigenvalues --- 0.02489 0.02530 0.02829 0.02891 0.02961 Eigenvalues --- 0.03104 0.03187 0.03428 0.03607 0.03731 Eigenvalues --- 0.04064 0.04309 0.04358 0.04422 0.04480 Eigenvalues --- 0.04525 0.04547 0.04589 0.04648 0.04748 Eigenvalues --- 0.04780 0.04842 0.04930 0.04960 0.05013 Eigenvalues --- 0.05034 0.05157 0.05264 0.05307 0.05456 Eigenvalues --- 0.05467 0.05531 0.05651 0.05809 0.05837 Eigenvalues --- 0.06227 0.06304 0.06334 0.06495 0.06521 Eigenvalues --- 0.06574 0.06729 0.06831 0.06947 0.07006 Eigenvalues --- 0.07026 0.07099 0.07153 0.07199 0.07270 Eigenvalues --- 0.07293 0.07416 0.07804 0.08037 0.08507 Eigenvalues --- 0.08692 0.09169 0.09300 0.09389 0.09948 Eigenvalues --- 0.10135 0.10183 0.10236 0.10289 0.10397 Eigenvalues --- 0.10437 0.10761 0.10836 0.10839 0.10910 Eigenvalues --- 0.11006 0.11127 0.11634 0.11990 0.12482 Eigenvalues --- 0.12859 0.14104 0.14582 0.14881 0.15194 Eigenvalues --- 0.15379 0.15871 0.15897 0.15930 0.15964 Eigenvalues --- 0.15987 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16010 0.16016 0.16030 Eigenvalues --- 0.16071 0.16100 0.16386 0.16801 0.17111 Eigenvalues --- 0.17398 0.17608 0.17949 0.18073 0.18152 Eigenvalues --- 0.18779 0.19101 0.19282 0.19560 0.19616 Eigenvalues --- 0.20214 0.20302 0.20462 0.20908 0.21111 Eigenvalues --- 0.21496 0.23136 0.23674 0.24293 0.24650 Eigenvalues --- 0.24672 0.24884 0.24942 0.24965 0.25000 Eigenvalues --- 0.25081 0.25120 0.25259 0.25334 0.25478 Eigenvalues --- 0.25540 0.25771 0.26027 0.26166 0.26329 Eigenvalues --- 0.26542 0.26721 0.26776 0.26876 0.27455 Eigenvalues --- 0.28268 0.28421 0.29006 0.29597 0.30288 Eigenvalues --- 0.30636 0.30939 0.31270 0.31377 0.31426 Eigenvalues --- 0.31454 0.31595 0.31722 0.31750 0.31762 Eigenvalues --- 0.31776 0.31814 0.31867 0.31924 0.31943 Eigenvalues --- 0.31974 0.32006 0.32161 0.32442 0.33717 Eigenvalues --- 0.34023 0.34034 0.34047 0.34096 0.34132 Eigenvalues --- 0.34209 0.34218 0.34230 0.34247 0.34293 Eigenvalues --- 0.34330 0.34386 0.34394 0.35369 0.38233 Eigenvalues --- 0.39077 0.39616 0.39942 0.40176 0.40954 Eigenvalues --- 0.41464 0.41600 0.41970 0.42259 0.42735 Eigenvalues --- 0.43168 0.43561 0.43805 0.43895 0.44057 Eigenvalues --- 0.44109 0.44291 0.44744 0.45083 0.45243 Eigenvalues --- 0.45645 0.45744 0.46045 0.46119 0.47085 Eigenvalues --- 0.47731 0.50301 0.51159 0.52481 0.53995 Eigenvalues --- 0.54244 0.55144 0.55898 0.57022 0.57575 Eigenvalues --- 0.57612 0.57739 0.57982 0.58119 0.58223 Eigenvalues --- 0.58299 0.67364 0.72010 0.94276 0.96461 Eigenvalues --- 0.97493 1.34475 6.73908 RFO step: Lambda=-7.02828819D-03 EMin= 1.95064233D-03 Quartic linear search produced a step of 0.05888. Iteration 1 RMS(Cart)= 0.14482439 RMS(Int)= 0.00278097 Iteration 2 RMS(Cart)= 0.00720680 RMS(Int)= 0.00011096 Iteration 3 RMS(Cart)= 0.00001294 RMS(Int)= 0.00011081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011081 ITry= 1 IFail=0 DXMaxC= 8.41D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53291 0.00090 0.00002 -0.00009 -0.00002 2.53289 R2 2.58206 0.00068 -0.00049 -0.00328 -0.00376 2.57830 R3 2.81545 0.00191 0.00011 0.00259 0.00272 2.81818 R4 6.78073 0.00561 0.00186 0.04085 0.04281 6.82354 R5 2.90366 -0.00030 0.00016 0.00094 0.00100 2.90467 R6 2.05322 0.00148 0.00005 0.00509 0.00514 2.05836 R7 2.72109 0.00429 -0.00069 -0.00418 -0.00494 2.71615 R8 2.69082 -0.00659 -0.00053 -0.01205 -0.01257 2.67824 R9 2.90634 -0.00090 0.00009 0.00125 0.00141 2.90774 R10 2.06850 0.00007 0.00006 0.00017 0.00023 2.06873 R11 2.68139 0.00013 -0.00004 -0.00001 -0.00005 2.68134 R12 2.84955 0.00065 0.00013 0.00050 0.00068 2.85024 R13 2.07271 0.00002 0.00009 0.00042 0.00051 2.07322 R14 2.70166 -0.00088 -0.00023 -0.00312 -0.00335 2.69831 R15 2.04645 0.00022 0.00002 0.00036 0.00038 2.04683 R16 2.70377 -0.00004 0.00003 -0.00003 0.00000 2.70377 R17 1.83472 0.00087 -0.00010 0.00127 0.00117 1.83590 R18 1.83440 -0.00039 -0.00016 -0.00127 -0.00142 1.83297 R19 2.50744 0.00140 -0.00089 -0.00914 -0.01003 2.49741 R20 2.31556 -0.00125 0.00064 0.00902 0.00964 2.32520 R21 6.38992 0.00226 0.00356 0.04557 0.04905 6.43896 R22 2.73195 0.00079 0.00012 0.00371 0.00382 2.73578 R23 4.79371 0.00451 0.00312 0.03481 0.03789 4.83160 R24 2.05731 0.00003 -0.00002 -0.00029 -0.00030 2.05700 R25 2.06396 -0.00026 -0.00007 -0.00086 -0.00093 2.06303 R26 2.06497 -0.00028 -0.00010 -0.00111 -0.00121 2.06376 R27 2.90231 -0.00472 -0.00033 -0.00824 -0.00859 2.89372 R28 2.06587 0.00001 0.00011 0.00064 0.00075 2.06662 R29 2.72682 -0.00539 -0.00014 -0.00354 -0.00369 2.72313 R30 2.89125 0.00079 -0.00028 -0.00099 -0.00127 2.88997 R31 2.90814 -0.00190 0.00108 0.01211 0.01317 2.92131 R32 2.07505 0.00026 0.00006 0.00086 0.00092 2.07597 R33 2.69909 -0.00166 -0.00041 -0.00560 -0.00603 2.69306 R34 2.67515 -0.01011 0.00071 0.00031 0.00102 2.67617 R35 2.93437 0.00146 -0.00005 0.00075 0.00074 2.93510 R36 2.07745 0.00024 0.00018 0.00233 0.00251 2.07996 R37 2.67217 0.00346 -0.00027 0.00407 0.00380 2.67597 R38 2.92811 0.00050 -0.00041 -0.01023 -0.01060 2.91750 R39 2.07464 0.00024 0.00004 0.00061 0.00065 2.07529 R40 2.68261 -0.00065 0.00016 0.00041 0.00057 2.68318 R41 2.06636 -0.00056 -0.00027 -0.00522 -0.00549 2.06087 R42 2.73786 -0.00969 0.00032 -0.00700 -0.00667 2.73119 R43 1.85765 -0.00077 0.00043 0.00500 0.00543 1.86308 R44 1.83401 -0.00052 -0.00012 -0.00112 -0.00124 1.83277 R45 2.50257 0.00036 -0.00002 -0.00018 -0.00021 2.50236 R46 2.31128 -0.00039 0.00015 0.00073 0.00087 2.31215 R47 2.74004 0.00001 0.00002 0.00071 0.00074 2.74078 R48 2.90869 -0.00550 0.00048 0.00231 0.00290 2.91159 R49 2.06378 0.00055 0.00010 0.00204 0.00213 2.06591 R50 2.70651 -0.00199 -0.00011 -0.00401 -0.00411 2.70240 R51 2.89223 0.00487 -0.00036 -0.00203 -0.00239 2.88984 R52 2.92402 0.00169 -0.00011 -0.00365 -0.00380 2.92021 R53 2.06314 0.00000 -0.00025 -0.00497 -0.00522 2.05792 R54 2.70403 0.00182 -0.00008 0.00254 0.00249 2.70652 R55 2.65221 0.00087 0.00019 0.00414 0.00432 2.65654 R56 2.90237 0.00113 0.00005 -0.00127 -0.00132 2.90105 R57 2.07151 0.00012 0.00007 0.00063 0.00070 2.07221 R58 2.68438 0.00059 -0.00004 0.00099 0.00095 2.68533 R59 2.96345 -0.00322 0.00016 -0.00670 -0.00653 2.95692 R60 2.05966 0.00110 -0.00007 0.00123 0.00116 2.06082 R61 2.70363 -0.00060 0.00026 0.00207 0.00233 2.70596 R62 2.05275 0.00143 0.00007 0.00421 0.00428 2.05703 R63 2.72061 0.00040 0.00026 0.00411 0.00436 2.72498 R64 1.84253 -0.00092 -0.00013 -0.00174 -0.00187 1.84066 R65 1.83613 -0.00031 -0.00009 -0.00026 -0.00035 1.83578 R66 2.52955 -0.00034 -0.00061 -0.00841 -0.00902 2.52054 R67 2.30229 -0.00185 -0.00008 -0.00195 -0.00203 2.30026 R68 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0.01440 0.01486 -1.01075 D231 -3.08326 0.00009 0.00071 0.01102 0.01173 -3.07153 D232 -1.01318 0.00009 0.00073 0.01416 0.01488 -0.99829 D233 1.03340 0.00005 0.00072 0.01474 0.01545 1.04886 D234 -0.93017 -0.00010 0.00054 -0.00057 -0.00002 -0.93019 D235 1.24311 -0.00004 0.00045 0.00224 0.00268 1.24579 D236 -2.95948 -0.00008 0.00057 0.00175 0.00231 -2.95717 D237 -1.11261 -0.00024 -0.00037 -0.01778 -0.01814 -1.13075 D238 0.96049 -0.00006 -0.00025 -0.01364 -0.01390 0.94659 D239 3.08080 0.00004 -0.00006 -0.01068 -0.01073 3.07007 D240 3.10359 -0.00048 -0.00019 -0.02172 -0.02191 3.08168 D241 -1.10649 -0.00030 -0.00008 -0.01758 -0.01768 -1.12417 D242 1.01382 -0.00021 0.00011 -0.01462 -0.01450 0.99932 D243 1.08119 -0.00086 -0.00055 -0.02796 -0.02852 1.05268 D244 -3.12889 -0.00068 -0.00044 -0.02382 -0.02428 3.13001 D245 -1.00858 -0.00059 -0.00025 -0.02086 -0.02110 -1.02969 D246 1.06572 0.00095 0.00306 0.06392 0.06698 1.13270 D247 -1.08538 0.00091 0.00312 0.06712 0.07026 -1.01512 D248 3.14140 0.00087 0.00283 0.06335 0.06617 -3.07561 D249 0.02802 0.00022 0.00057 0.01265 0.01316 0.04118 D250 -3.06680 0.00041 -0.00017 0.00382 0.00371 -3.06308 D251 2.90111 -0.00032 -0.00151 -0.02744 -0.02895 2.87217 D252 -1.30282 -0.00044 -0.00147 -0.02800 -0.02946 -1.33228 D253 0.84003 -0.00033 -0.00160 -0.02879 -0.03039 0.80964 Item Value Threshold Converged? Maximum Force 0.011420 0.000450 NO RMS Force 0.002017 0.000300 NO Maximum Displacement 0.840733 0.001800 NO RMS Displacement 0.147210 0.001200 NO Predicted change in Energy=-4.532403D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:02:31 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.917101 0.681204 0.940958 2 6 0 -5.629491 -0.989435 -0.255124 3 6 0 -6.651035 -0.766501 -1.381790 4 6 0 -8.059722 -0.649757 -0.773837 5 6 0 -8.037178 0.470820 0.235475 6 1 0 -6.628919 -1.648423 -2.029978 7 1 0 -8.761871 -0.419281 -1.584695 8 1 0 -8.875864 1.145835 0.354392 9 1 0 -5.706095 -2.003158 0.135943 10 8 0 -5.799741 -0.097459 0.859011 11 8 0 -4.285636 -0.694738 -0.595491 12 8 0 -6.369864 0.371309 -2.181555 13 1 0 -5.860150 1.018679 -1.666826 14 8 0 -8.332897 -1.926275 -0.195274 15 1 0 -9.211739 -1.899251 0.214290 16 6 0 -6.664536 1.844152 1.839727 17 8 0 -7.767194 2.492790 2.171346 18 8 0 -5.531439 2.167984 2.193576 19 6 0 -7.597313 3.664107 3.005025 20 1 0 -8.603275 4.042777 3.176844 21 1 0 -7.119961 3.385155 3.946377 22 1 0 -6.986124 4.406127 2.486836 23 6 0 -2.495907 -0.200228 -2.049233 24 6 0 -1.390935 -1.405176 -0.247838 25 6 0 -1.692492 -2.605483 -1.174181 26 6 0 -3.147538 -2.567578 -1.716218 27 6 0 -3.693526 -1.127496 -1.824002 28 1 0 -1.882882 -0.582581 -2.870199 29 1 0 -1.584786 -3.508454 -0.554093 30 1 0 -3.098410 -2.975402 -2.734698 31 1 0 -4.406326 -1.047468 -2.645490 32 1 0 -1.981401 -1.522821 0.671037 33 8 0 -1.738614 -0.149105 -0.824315 34 8 0 -0.048151 -1.383609 0.201608 35 8 0 -0.824653 -2.637731 -2.292683 36 1 0 0.047824 -2.982968 -1.990046 37 8 0 -4.068157 -3.283951 -0.906699 38 1 0 -3.914535 -4.233198 -1.033026 39 6 0 -2.896686 1.243169 -2.357067 40 8 0 -2.430912 1.625586 -3.536178 41 8 0 -3.577396 1.946062 -1.622477 42 6 0 1.789370 0.138585 0.511635 43 6 0 3.767535 -1.185407 0.206015 44 6 0 3.316171 -1.208748 -1.271722 45 6 0 1.819541 -1.519233 -1.414716 46 6 0 0.920386 -0.596266 -0.526997 47 1 0 2.319630 0.946873 0.001089 48 1 0 3.887997 -1.993475 -1.781301 49 1 0 1.567980 -1.370288 -2.465337 50 1 0 0.407073 0.148982 -1.131992 51 1 0 4.049195 -2.182710 0.540657 52 8 0 2.718287 -0.780358 1.092748 53 8 0 4.869474 -0.315978 0.283703 54 8 0 3.520029 0.051967 -1.894878 55 1 0 4.400811 0.354264 -1.609251 56 8 0 1.553656 -2.902998 -1.159907 57 1 0 1.436142 -3.007825 -0.201303 58 6 0 0.877709 0.823593 1.530561 59 8 0 0.609171 0.327423 2.739177 60 8 0 0.277346 1.809679 1.144705 61 6 0 1.167148 -0.891337 3.283949 62 1 0 0.960806 -1.734767 2.623790 63 1 0 2.239891 -0.798117 3.450555 64 1 0 0.651926 -1.018649 4.236610 65 6 0 7.262904 -0.682954 0.357668 66 6 0 7.644158 1.643985 0.709192 67 6 0 6.395131 1.797932 1.596649 68 6 0 6.033284 0.447334 2.252536 69 6 0 5.961264 -0.643638 1.166871 70 1 0 8.085620 -0.928334 1.049099 71 1 0 5.567828 2.098284 0.946178 72 1 0 6.818133 0.183746 2.969540 73 1 0 5.777568 -1.618640 1.625387 74 1 0 7.791320 2.545327 0.106751 75 8 0 7.509938 0.592136 -0.240615 76 8 0 8.731625 1.434431 1.586361 77 1 0 9.558369 1.622596 1.115347 78 8 0 6.573708 2.846640 2.519467 79 1 0 7.407092 2.667917 2.987483 80 8 0 4.831903 0.500462 2.993061 81 1 0 4.119731 0.673961 2.355004 82 6 0 7.229987 -1.764176 -0.736914 83 8 0 8.251767 -1.870322 -1.595127 84 8 0 6.316085 -2.555561 -0.822236 85 6 0 9.431740 -1.052530 -1.533744 86 1 0 10.158764 -1.564266 -2.165056 87 1 0 9.229423 -0.052984 -1.919440 88 1 0 9.820979 -0.986610 -0.512929 89 6 0 -2.751263 2.975078 -3.960181 90 1 0 -3.834726 3.099136 -4.014494 91 1 0 -2.328542 3.694169 -3.255916 92 1 0 -2.296987 3.079568 -4.943496 93 19 0 -3.382538 1.414018 1.031317 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1109038 0.0217271 0.0201951 Leave Link 202 at Thu Oct 23 04:02:31 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8723.0038021738 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:02:31 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.43D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 726 738 748 753 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:02:34 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:02:34 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.009703 0.026203 0.005716 Rot= 0.999998 0.002002 0.000346 0.000402 Ang= 0.24 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85503145057 Leave Link 401 at Thu Oct 23 04:02:51 2014, MaxMem= 1048576000 cpu: 140.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.99881514000 DIIS: error= 2.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.99881514000 IErMin= 1 ErrMin= 2.54D-03 ErrMax= 2.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-02 BMatP= 4.12D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.880 Goal= None Shift= 0.000 GapD= 0.880 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.86D-04 MaxDP=2.06D-02 OVMax= 2.52D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.85D-04 CP: 9.99D-01 E= -3496.07439281823 Delta-E= -0.075577678237 Rises=F Damp=F DIIS: error= 4.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07439281823 IErMin= 2 ErrMin= 4.32D-04 ErrMax= 4.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-04 BMatP= 4.12D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03 Coeff-Com: -0.568D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.565D-01 0.106D+01 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=7.05D-05 MaxDP=4.43D-03 DE=-7.56D-02 OVMax= 5.64D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.43D-05 CP: 9.99D-01 1.07D+00 E= -3496.07465530709 Delta-E= -0.000262488858 Rises=F Damp=F DIIS: error= 8.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07465530709 IErMin= 2 ErrMin= 4.32D-04 ErrMax= 8.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 7.26D-04 IDIUse=3 WtCom= 2.60D-01 WtEn= 7.40D-01 Coeff-Com: -0.449D-01 0.614D+00 0.431D+00 Coeff-En: 0.000D+00 0.381D+00 0.619D+00 Coeff: -0.117D-01 0.441D+00 0.570D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=5.21D-05 MaxDP=4.49D-03 DE=-2.62D-04 OVMax= 8.43D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.87D-05 CP: 9.99D-01 1.09D+00 3.31D-01 E= -3496.07509177269 Delta-E= -0.000436465602 Rises=F Damp=F DIIS: error= 6.83D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07509177269 IErMin= 2 ErrMin= 4.32D-04 ErrMax= 6.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-04 BMatP= 7.26D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.83D-03 Coeff-Com: -0.170D-01 0.195D+00 0.393D+00 0.429D+00 Coeff-En: 0.000D+00 0.000D+00 0.343D+00 0.657D+00 Coeff: -0.169D-01 0.194D+00 0.393D+00 0.431D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=2.62D-03 DE=-4.36D-04 OVMax= 4.41D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.44D-06 CP: 9.99D-01 1.09D+00 5.66D-01 5.42D-01 E= -3496.07543522510 Delta-E= -0.000343452410 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07543522510 IErMin= 5 ErrMin= 1.43D-04 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 4.70D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: -0.601D-02 0.581D-01 0.212D+00 0.287D+00 0.449D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.601D-02 0.580D-01 0.211D+00 0.287D+00 0.450D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=4.65D-06 MaxDP=4.59D-04 DE=-3.43D-04 OVMax= 1.04D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.77D-06 CP: 9.99D-01 1.09D+00 5.76D-01 5.91D-01 5.98D-01 E= -3496.07544891836 Delta-E= -0.000013693261 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07544891836 IErMin= 6 ErrMin= 2.52D-05 ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-07 BMatP= 1.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-03-0.247D-02 0.409D-01 0.713D-01 0.217D+00 0.674D+00 Coeff: -0.281D-03-0.247D-02 0.409D-01 0.713D-01 0.217D+00 0.674D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=1.07D-04 DE=-1.37D-05 OVMax= 2.05D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.89D-07 CP: 9.99D-01 1.09D+00 5.82D-01 6.01D-01 6.45D-01 CP: 7.33D-01 E= -3496.07544955476 Delta-E= -0.000000636399 Rises=F Damp=F DIIS: error= 6.10D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07544955476 IErMin= 7 ErrMin= 6.10D-06 ErrMax= 6.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 8.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-03-0.685D-02 0.219D-02 0.116D-01 0.742D-01 0.363D+00 Coeff-Com: 0.555D+00 Coeff: 0.394D-03-0.685D-02 0.219D-02 0.116D-01 0.742D-01 0.363D+00 Coeff: 0.555D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=4.61D-07 MaxDP=2.81D-05 DE=-6.36D-07 OVMax= 6.35D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.95D-07 CP: 9.99D-01 1.09D+00 5.82D-01 6.04D-01 6.59D-01 CP: 7.92D-01 6.91D-01 E= -3496.07544965472 Delta-E= -0.000000099955 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07544965472 IErMin= 8 ErrMin= 3.50D-06 ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-09 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.330D-02-0.263D-02-0.573D-03 0.186D-01 0.127D+00 Coeff-Com: 0.280D+00 0.580D+00 Coeff: 0.224D-03-0.330D-02-0.263D-02-0.573D-03 0.186D-01 0.127D+00 Coeff: 0.280D+00 0.580D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=1.38D-05 DE=-1.00D-07 OVMax= 3.04D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 9.99D-01 1.09D+00 5.82D-01 6.04D-01 6.61D-01 CP: 8.04D-01 7.40D-01 8.12D-01 E= -3496.07544966082 Delta-E= -0.000000006101 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07544966082 IErMin= 9 ErrMin= 2.30D-06 ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 9.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.748D-04-0.900D-03-0.216D-02-0.256D-02-0.138D-02 0.176D-01 Coeff-Com: 0.846D-01 0.396D+00 0.509D+00 Coeff: 0.748D-04-0.900D-03-0.216D-02-0.256D-02-0.138D-02 0.176D-01 Coeff: 0.846D-01 0.396D+00 0.509D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=7.32D-08 MaxDP=1.02D-05 DE=-6.10D-09 OVMax= 1.59D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.78D-08 CP: 9.99D-01 1.09D+00 5.82D-01 6.04D-01 6.61D-01 CP: 8.09D-01 7.57D-01 8.94D-01 6.40D-01 E= -3496.07544966339 Delta-E= -0.000000002572 Rises=F Damp=F DIIS: error= 6.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07544966339 IErMin=10 ErrMin= 6.22D-07 ErrMax= 6.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-10 BMatP= 3.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.616D-05 0.345D-04-0.789D-03-0.135D-02-0.371D-02-0.105D-01 Coeff-Com: 0.194D-02 0.124D+00 0.278D+00 0.612D+00 Coeff: 0.616D-05 0.345D-04-0.789D-03-0.135D-02-0.371D-02-0.105D-01 Coeff: 0.194D-02 0.124D+00 0.278D+00 0.612D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=2.95D-06 DE=-2.57D-09 OVMax= 3.37D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 9.99D-01 1.09D+00 5.82D-01 6.04D-01 6.62D-01 CP: 8.08D-01 7.62D-01 9.23D-01 7.16D-01 7.30D-01 E= -3496.07544966349 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07544966349 IErMin=11 ErrMin= 2.67D-07 ErrMax= 2.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-11 BMatP= 2.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-05 0.134D-03-0.197D-03-0.478D-03-0.202D-02-0.844D-02 Coeff-Com: -0.948D-02 0.237D-01 0.102D+00 0.364D+00 0.531D+00 Coeff: -0.558D-05 0.134D-03-0.197D-03-0.478D-03-0.202D-02-0.844D-02 Coeff: -0.948D-02 0.237D-01 0.102D+00 0.364D+00 0.531D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=7.83D-09 MaxDP=9.38D-07 DE=-9.64D-11 OVMax= 8.98D-07 SCF Done: E(RB3LYP) = -3496.07544966 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0075 KE= 3.470154329389D+03 PE=-2.561957835584D+04 EE= 9.930344774613D+03 Leave Link 502 at Thu Oct 23 04:07:25 2014, MaxMem= 1048576000 cpu: 2179.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:07:26 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 04:07:26 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 04:08:36 2014, MaxMem= 1048576000 cpu: 561.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.28456113D+00 6.56570138D-01 5.85534833D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001517312 0.001190299 0.001457895 2 6 0.001503278 -0.004307657 0.001180748 3 6 0.000908506 0.001691415 0.000519592 4 6 0.001495152 -0.001776067 0.000513336 5 6 -0.000532885 0.000904973 0.000236481 6 1 0.000193099 0.000644345 -0.000378274 7 1 0.000235089 0.000315626 0.000008458 8 1 -0.000267807 -0.000104367 0.000116517 9 1 -0.001361034 0.000213104 -0.001148511 10 8 -0.000348899 0.002334818 -0.001956131 11 8 0.000776353 0.001515998 -0.003415348 12 8 0.003055751 -0.000624789 -0.001030261 13 1 -0.000319973 -0.000503287 -0.000623114 14 8 -0.000940446 0.000493032 0.000466671 15 1 -0.000347572 -0.000343115 0.000307739 16 6 0.008511702 -0.000070591 0.001829199 17 8 -0.003305524 0.002211876 0.002547261 18 8 -0.011890101 0.000532898 0.000034272 19 6 -0.000089436 0.000493961 0.000093966 20 1 -0.000169831 -0.000260726 -0.000169998 21 1 -0.000024727 -0.000029386 0.000009200 22 1 0.000020351 0.000064238 -0.000025087 23 6 0.002474498 0.001852970 0.002837712 24 6 -0.004995094 -0.003925302 0.001278824 25 6 0.003148118 0.000013986 -0.001334408 26 6 -0.001145410 0.000282384 0.000210348 27 6 -0.002616616 -0.003241128 0.001036620 28 1 0.000345517 -0.000077659 0.000907324 29 1 0.000306598 -0.000068815 -0.000428637 30 1 0.000855477 -0.001276457 0.000649749 31 1 -0.001973630 0.000657539 -0.000844443 32 1 0.000279224 -0.000626227 -0.000632209 33 8 0.000210141 0.001567928 -0.002961511 34 8 0.002011295 0.007484937 -0.002264737 35 8 -0.006028157 -0.000250216 -0.000443233 36 1 -0.001347188 0.001566262 0.001380581 37 8 0.001694000 -0.001473337 -0.001053732 38 1 -0.000102302 -0.000311920 -0.000178151 39 6 -0.003485310 0.000047404 0.000730690 40 8 0.000108002 0.000403385 -0.000756989 41 8 0.002483524 0.000217003 -0.000001780 42 6 0.002305988 -0.001562272 0.001778841 43 6 -0.000286518 -0.000815178 -0.000376188 44 6 0.000439284 0.000355312 -0.000144893 45 6 0.000592874 -0.000388977 -0.001502109 46 6 0.001407215 -0.000530440 -0.000284480 47 1 0.000340237 -0.000578272 -0.000847136 48 1 0.000074958 -0.000188075 0.000383383 49 1 -0.000493563 0.000644785 -0.000627447 50 1 0.000361390 -0.001101677 0.000212278 51 1 0.000719378 -0.001587678 0.000340425 52 8 0.003295294 0.002053301 -0.002164566 53 8 -0.000025922 0.001657969 0.000547361 54 8 -0.001566881 0.000440935 0.000569003 55 1 -0.000027879 -0.000730972 -0.000237265 56 8 0.007909808 -0.000954586 0.001347803 57 1 -0.001396790 -0.000364300 0.000155164 58 6 -0.007832158 -0.004399058 -0.005208577 59 8 0.002118700 0.001168436 0.002499018 60 8 -0.002155656 0.001670597 0.002258861 61 6 -0.000155174 -0.000950823 0.001936846 62 1 -0.000203197 0.000544743 0.000612260 63 1 -0.000182673 0.000967116 0.000097790 64 1 -0.000544105 -0.000061567 -0.000010373 65 6 -0.000419518 0.000142030 0.001250271 66 6 0.000257127 0.000915395 0.000518861 67 6 0.000732613 -0.000498407 -0.000090388 68 6 -0.000788155 0.000197592 -0.001312788 69 6 -0.000722639 -0.001082482 -0.000500994 70 1 -0.000736122 -0.000011515 0.000110118 71 1 -0.000516948 0.000266159 0.000166849 72 1 -0.000036217 -0.000817112 0.000225418 73 1 -0.000014924 -0.000597836 0.000995420 74 1 0.000204724 -0.000082417 -0.000590201 75 8 -0.000131532 -0.000275758 -0.000854251 76 8 -0.000025666 -0.000634343 -0.000174459 77 1 0.000088327 0.000154512 0.000042678 78 8 -0.000081751 -0.000132604 -0.000169292 79 1 0.000025682 0.000007958 0.000155327 80 8 0.000458448 0.000687742 0.000025768 81 1 -0.000411706 -0.001434003 0.000211692 82 6 -0.001442167 0.000683419 -0.000905712 83 8 0.001544246 0.001474227 -0.000601538 84 8 -0.001723866 -0.000092899 0.002174403 85 6 0.001081884 -0.000299868 0.000127337 86 1 0.000268658 0.000043897 0.000103728 87 1 -0.000080254 -0.000073484 -0.000172035 88 1 0.000159148 0.000104713 -0.000225677 89 6 -0.000649560 -0.000521522 -0.000012277 90 1 0.000065059 0.000136250 -0.000067732 91 1 0.000056889 -0.000004011 0.000119631 92 1 0.000113047 -0.000084735 -0.000078920 93 19 0.010224137 -0.000889553 -0.000513861 ------------------------------------------------------------------- Cartesian Forces: Max 0.011890101 RMS 0.001858045 Leave Link 716 at Thu Oct 23 04:08:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020207900 RMS 0.002706743 Search for a local minimum. Step number 22 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27067D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -1.83D-03 DEPred=-4.53D-03 R= 4.03D-01 Trust test= 4.03D-01 RLast= 5.59D-01 DXMaxT set to 1.68D+00 ITU= 0 1 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00180 0.00311 0.00333 0.00365 0.00413 Eigenvalues --- 0.00484 0.00489 0.00523 0.00565 0.00682 Eigenvalues --- 0.00777 0.00821 0.00847 0.01020 0.01107 Eigenvalues --- 0.01318 0.01339 0.01365 0.01387 0.01479 Eigenvalues --- 0.01494 0.01553 0.01557 0.01573 0.01574 Eigenvalues --- 0.01585 0.01606 0.01620 0.01675 0.01680 Eigenvalues --- 0.01704 0.01727 0.01743 0.01806 0.01926 Eigenvalues --- 0.02043 0.02110 0.02278 0.02296 0.02332 Eigenvalues --- 0.02489 0.02665 0.02828 0.02904 0.02964 Eigenvalues --- 0.03142 0.03206 0.03418 0.03590 0.03807 Eigenvalues --- 0.04109 0.04330 0.04340 0.04399 0.04476 Eigenvalues --- 0.04545 0.04594 0.04633 0.04685 0.04781 Eigenvalues --- 0.04830 0.04832 0.04927 0.04992 0.05026 Eigenvalues --- 0.05157 0.05266 0.05308 0.05339 0.05459 Eigenvalues --- 0.05504 0.05605 0.05641 0.05775 0.06161 Eigenvalues --- 0.06277 0.06300 0.06382 0.06518 0.06559 Eigenvalues --- 0.06703 0.06761 0.06899 0.06965 0.07032 Eigenvalues --- 0.07097 0.07128 0.07210 0.07273 0.07293 Eigenvalues --- 0.07361 0.07523 0.07969 0.08135 0.08535 Eigenvalues --- 0.08607 0.09166 0.09258 0.09376 0.09983 Eigenvalues --- 0.10164 0.10213 0.10312 0.10392 0.10404 Eigenvalues --- 0.10464 0.10760 0.10830 0.10833 0.10906 Eigenvalues --- 0.11021 0.11160 0.11545 0.12048 0.12440 Eigenvalues --- 0.12930 0.14015 0.14573 0.14962 0.15046 Eigenvalues --- 0.15462 0.15859 0.15916 0.15957 0.15984 Eigenvalues --- 0.15990 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16013 0.16015 0.16038 Eigenvalues --- 0.16081 0.16194 0.16495 0.16845 0.17161 Eigenvalues --- 0.17489 0.17548 0.17870 0.18064 0.18463 Eigenvalues --- 0.18784 0.19133 0.19417 0.19465 0.19557 Eigenvalues --- 0.20152 0.20274 0.20391 0.20893 0.21296 Eigenvalues --- 0.22378 0.23073 0.23825 0.24376 0.24592 Eigenvalues --- 0.24789 0.24857 0.24952 0.24999 0.25016 Eigenvalues --- 0.25061 0.25090 0.25328 0.25347 0.25472 Eigenvalues --- 0.25517 0.26000 0.26094 0.26279 0.26530 Eigenvalues --- 0.26643 0.26733 0.26807 0.27255 0.28163 Eigenvalues --- 0.28173 0.28785 0.29016 0.29623 0.30276 Eigenvalues --- 0.30766 0.30916 0.31279 0.31376 0.31431 Eigenvalues --- 0.31456 0.31627 0.31716 0.31750 0.31762 Eigenvalues --- 0.31780 0.31862 0.31924 0.31933 0.31951 Eigenvalues --- 0.31975 0.32111 0.32173 0.32330 0.33185 Eigenvalues --- 0.34017 0.34025 0.34036 0.34062 0.34130 Eigenvalues --- 0.34209 0.34218 0.34231 0.34240 0.34253 Eigenvalues --- 0.34313 0.34384 0.34393 0.35691 0.38114 Eigenvalues --- 0.39003 0.39648 0.39920 0.40199 0.40971 Eigenvalues --- 0.41415 0.41596 0.41959 0.42300 0.42739 Eigenvalues --- 0.43168 0.43555 0.43826 0.43920 0.44051 Eigenvalues --- 0.44135 0.44291 0.44565 0.44872 0.45328 Eigenvalues --- 0.45645 0.45740 0.46047 0.46108 0.47397 Eigenvalues --- 0.47594 0.50925 0.51455 0.53192 0.54206 Eigenvalues --- 0.54588 0.55195 0.55962 0.57285 0.57584 Eigenvalues --- 0.57629 0.57926 0.58107 0.58213 0.58294 Eigenvalues --- 0.58846 0.66965 0.72153 0.94292 0.96500 Eigenvalues --- 0.97712 1.33812 6.54165 RFO step: Lambda=-5.41314678D-03 EMin= 1.80116390D-03 Quartic linear search produced a step of -0.32300. Iteration 1 RMS(Cart)= 0.13251907 RMS(Int)= 0.00264313 Iteration 2 RMS(Cart)= 0.01013571 RMS(Int)= 0.00011958 Iteration 3 RMS(Cart)= 0.00001897 RMS(Int)= 0.00011929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011929 ITry= 1 IFail=0 DXMaxC= 5.07D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53289 0.00107 0.00001 -0.00039 -0.00039 2.53250 R2 2.57830 0.00053 0.00121 0.00055 0.00173 2.58003 R3 2.81818 0.00192 -0.00088 0.00074 -0.00013 2.81804 R4 6.82354 0.00407 -0.01383 0.03171 0.01791 6.84145 R5 2.90467 -0.00297 -0.00032 -0.00756 -0.00786 2.89681 R6 2.05836 -0.00052 -0.00166 0.00356 0.00190 2.06026 R7 2.71615 0.00473 0.00160 0.00377 0.00536 2.72151 R8 2.67824 -0.00439 0.00406 -0.00779 -0.00373 2.67452 R9 2.90774 0.00059 -0.00046 0.00327 0.00282 2.91057 R10 2.06873 -0.00029 -0.00007 -0.00049 -0.00056 2.06817 R11 2.68134 0.00057 0.00002 0.00217 0.00219 2.68353 R12 2.85024 0.00214 -0.00022 -0.00077 -0.00098 2.84926 R13 2.07322 -0.00009 -0.00016 -0.00011 -0.00027 2.07294 R14 2.69831 0.00043 0.00108 -0.00051 0.00058 2.69889 R15 2.04683 0.00016 -0.00012 0.00043 0.00030 2.04713 R16 2.70377 -0.00123 0.00000 -0.00235 -0.00235 2.70142 R17 1.83590 -0.00083 -0.00038 0.00064 0.00026 1.83616 R18 1.83297 0.00044 0.00046 0.00062 0.00108 1.83405 R19 2.49741 0.00481 0.00324 0.00218 0.00542 2.50283 R20 2.32520 -0.00733 -0.00311 -0.00076 -0.00388 2.32132 R21 6.43896 0.00146 -0.01584 0.04540 0.02953 6.46850 R22 2.73578 0.00013 -0.00123 0.00180 0.00056 2.73634 R23 4.83160 0.00555 -0.01224 0.04494 0.03270 4.86430 R24 2.05700 0.00004 0.00010 -0.00005 0.00005 2.05705 R25 2.06303 0.00000 0.00030 -0.00014 0.00016 2.06318 R26 2.06376 0.00007 0.00039 -0.00021 0.00018 2.06394 R27 2.89372 -0.00184 0.00278 0.00097 0.00373 2.89745 R28 2.06662 -0.00046 -0.00024 -0.00150 -0.00175 2.06487 R29 2.72313 -0.00655 0.00119 -0.00329 -0.00207 2.72106 R30 2.88997 0.00054 0.00041 0.00005 0.00046 2.89043 R31 2.92131 0.00116 -0.00426 0.00596 0.00166 2.92298 R32 2.07597 -0.00061 -0.00030 -0.00074 -0.00103 2.07493 R33 2.69306 -0.00016 0.00195 -0.00509 -0.00315 2.68991 R34 2.67617 0.00406 -0.00033 0.00787 0.00754 2.68371 R35 2.93510 0.00140 -0.00024 0.00004 -0.00020 2.93491 R36 2.07996 -0.00016 -0.00081 0.00082 0.00001 2.07997 R37 2.67597 -0.00529 -0.00123 -0.00097 -0.00219 2.67378 R38 2.91750 0.00338 0.00342 0.00025 0.00370 2.92121 R39 2.07529 -0.00009 -0.00021 -0.00003 -0.00024 2.07505 R40 2.68318 -0.00083 -0.00018 -0.00103 -0.00122 2.68196 R41 2.06087 0.00197 0.00177 -0.00008 0.00169 2.06256 R42 2.73119 -0.00264 0.00216 -0.00376 -0.00160 2.72958 R43 1.86308 -0.00132 -0.00175 0.00351 0.00176 1.86484 R44 1.83277 0.00031 0.00040 0.00045 0.00085 1.83362 R45 2.50236 0.00058 0.00007 0.00007 0.00014 2.50251 R46 2.31215 -0.00126 -0.00028 -0.00068 -0.00096 2.31119 R47 2.74078 -0.00034 -0.00024 0.00069 0.00046 2.74123 R48 2.91159 -0.00399 -0.00094 0.00029 -0.00067 2.91091 R49 2.06591 0.00013 -0.00069 0.00153 0.00085 2.06676 R50 2.70240 -0.00094 0.00133 -0.00396 -0.00261 2.69978 R51 2.88984 0.00632 0.00077 0.00585 0.00662 2.89646 R52 2.92021 0.00118 0.00123 -0.00375 -0.00253 2.91769 R53 2.05792 0.00174 0.00168 -0.00041 0.00128 2.05920 R54 2.70652 -0.00182 -0.00080 0.00051 -0.00031 2.70621 R55 2.65654 -0.00159 -0.00140 0.00125 -0.00015 2.65639 R56 2.90105 0.00004 0.00043 -0.00227 -0.00181 2.89924 R57 2.07221 0.00000 -0.00023 -0.00012 -0.00035 2.07186 R58 2.68533 -0.00063 -0.00031 0.00084 0.00053 2.68586 R59 2.95692 0.00433 0.00211 -0.00033 0.00178 2.95870 R60 2.06082 0.00081 -0.00037 0.00255 0.00217 2.06299 R61 2.70596 0.00033 -0.00075 0.00334 0.00258 2.70854 R62 2.05703 -0.00104 -0.00138 0.00153 0.00015 2.05718 R63 2.72498 -0.00113 -0.00141 0.00130 -0.00011 2.72487 R64 1.84066 -0.00032 0.00060 -0.00041 0.00019 1.84085 R65 1.83578 0.00036 0.00011 0.00098 0.00110 1.83688 R66 2.52054 0.00382 0.00291 0.00029 0.00320 2.52373 R67 2.30026 0.00170 0.00066 0.00001 0.00066 2.30092 R68 2.73423 0.00015 0.00123 0.00032 0.00154 2.73577 R69 2.06124 -0.00075 -0.00025 -0.00100 -0.00125 2.05999 R70 2.05904 -0.00008 0.00024 -0.00153 -0.00129 2.05776 R71 2.06078 0.00026 0.00001 0.00048 0.00049 2.06127 R72 2.89728 -0.00178 -0.00391 0.00424 0.00033 2.89761 R73 2.08312 -0.00048 -0.00050 -0.00009 -0.00059 2.08253 R74 2.70226 -0.00002 0.00012 -0.00089 -0.00077 2.70149 R75 2.90811 -0.00164 -0.00227 0.00206 -0.00021 2.90791 R76 2.91002 0.00045 0.00074 -0.00001 0.00073 2.91075 R77 2.06751 0.00028 0.00005 0.00027 0.00032 2.06783 R78 2.69015 -0.00003 0.00027 -0.00017 0.00010 2.69025 R79 2.66975 0.00004 0.00051 -0.00034 0.00018 2.66993 R80 2.91853 0.00032 -0.00045 0.00167 0.00122 2.91975 R81 2.06815 0.00036 -0.00001 0.00037 0.00036 2.06851 R82 2.66128 -0.00011 0.00040 -0.00089 -0.00048 2.66079 R83 2.91170 -0.00164 -0.00136 -0.00239 -0.00375 2.90795 R84 2.06971 0.00032 0.00019 -0.00015 0.00004 2.06976 R85 2.66881 0.00006 0.00090 -0.00155 -0.00065 2.66816 R86 2.06544 0.00095 0.00055 0.00049 0.00103 2.06647 R87 1.83290 0.00008 0.00032 0.00046 0.00079 1.83369 R88 1.83752 0.00010 0.00046 0.00014 0.00060 1.83812 R89 1.83645 -0.00009 -0.00006 0.00119 0.00113 1.83758 R90 2.52957 0.00266 0.00209 -0.00042 0.00167 2.53124 R91 2.29022 0.00121 0.00015 0.00056 0.00071 2.29094 R92 2.71548 0.00104 0.00085 0.00072 0.00157 2.71705 R93 2.06058 0.00010 0.00004 0.00014 0.00018 2.06076 R94 2.06040 0.00001 -0.00005 0.00002 -0.00004 2.06036 R95 2.06829 -0.00015 0.00010 -0.00059 -0.00049 2.06780 R96 2.06338 -0.00005 -0.00015 0.00023 0.00008 2.06346 R97 2.06299 0.00010 0.00013 -0.00008 0.00006 2.06304 R98 2.05641 0.00011 0.00006 0.00007 0.00013 2.05654 A1 2.16902 -0.00274 -0.00114 0.00066 -0.00042 2.16859 A2 2.19092 0.00056 -0.00178 0.00177 -0.00011 2.19081 A3 2.61203 0.00110 -0.00434 0.01681 0.01242 2.62445 A4 1.92042 0.00225 0.00265 -0.00178 0.00092 1.92134 A5 0.81712 0.00244 0.00525 -0.01624 -0.01084 0.80629 A6 1.92987 0.00099 -0.00161 -0.00178 -0.00338 1.92649 A7 1.98171 0.00140 0.00128 -0.00583 -0.00459 1.97711 A8 2.00863 -0.00675 -0.00445 0.00004 -0.00441 2.00423 A9 1.86599 -0.00077 0.00143 0.00810 0.00952 1.87551 A10 1.92456 0.00463 0.00383 -0.00341 0.00039 1.92495 A11 1.74105 0.00093 0.00020 0.00389 0.00413 1.74518 A12 1.90692 -0.00169 0.00231 -0.00402 -0.00173 1.90520 A13 1.87941 0.00072 -0.00185 0.00154 -0.00032 1.87909 A14 1.97987 -0.00077 -0.00029 -0.00188 -0.00208 1.97779 A15 1.88974 0.00076 -0.00213 0.00046 -0.00165 1.88808 A16 1.92120 0.00232 0.00547 0.00279 0.00826 1.92945 A17 1.88417 -0.00129 -0.00398 0.00127 -0.00273 1.88144 A18 1.88292 0.00137 0.00163 0.00155 0.00310 1.88602 A19 1.88582 -0.00052 -0.00095 0.00186 0.00096 1.88679 A20 1.84150 0.00050 0.00048 0.00138 0.00187 1.84337 A21 1.92631 -0.00035 0.00153 -0.00658 -0.00505 1.92127 A22 1.97785 -0.00107 -0.00266 0.00354 0.00091 1.97876 A23 1.94425 0.00019 0.00002 -0.00125 -0.00125 1.94301 A24 2.07296 0.00116 -0.00223 0.00678 0.00446 2.07741 A25 2.08456 -0.00052 0.00057 -0.00184 -0.00122 2.08334 A26 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0.00610 -0.00335 0.01059 0.00724 -1.51235 D108 0.48985 -0.00093 0.00000 -0.00146 -0.00147 0.48838 D109 2.60304 -0.00001 -0.00535 0.01057 0.00524 2.60828 D110 2.74172 0.00580 -0.00205 0.00947 0.00741 2.74913 D111 -1.53202 -0.00123 0.00130 -0.00258 -0.00130 -1.53333 D112 0.58116 -0.00031 -0.00405 0.00945 0.00541 0.58657 D113 0.65249 0.00507 -0.00251 0.01159 0.00906 0.66155 D114 2.66193 -0.00196 0.00083 -0.00047 0.00035 2.66228 D115 -1.50807 -0.00104 -0.00452 0.01157 0.00706 -1.50101 D116 -1.27684 -0.00064 0.00616 -0.00993 -0.00378 -1.28062 D117 2.84617 0.00100 0.00380 -0.01314 -0.00932 2.83686 D118 0.80804 -0.00071 0.00023 -0.01233 -0.01211 0.79593 D119 2.39256 -0.01466 -0.00353 -0.11245 -0.11593 2.27663 D120 -1.80044 -0.01477 -0.00017 -0.11349 -0.11372 -1.91416 D121 0.34234 -0.00805 0.00037 -0.11433 -0.11397 0.22837 D122 3.13083 -0.00026 0.01069 -0.02742 -0.01671 3.11411 D123 0.00966 -0.00069 -0.00241 -0.00752 -0.00994 -0.00027 D124 -1.03972 -0.00006 -0.00086 0.00207 0.00122 -1.03850 D125 1.07299 0.00002 -0.00055 0.00184 0.00129 1.07429 D126 -3.12535 -0.00011 -0.00098 0.00212 0.00115 -3.12420 D127 -2.85636 0.00636 0.00869 -0.03125 -0.02257 -2.87892 D128 1.32980 -0.00171 -0.00388 -0.01959 -0.02349 1.30630 D129 -0.79029 -0.00167 0.00355 -0.02552 -0.02199 -0.81228 D130 1.32486 0.00697 0.01361 -0.02438 -0.01076 1.31410 D131 -0.77217 -0.00110 0.00104 -0.01272 -0.01168 -0.78386 D132 -2.89226 -0.00106 0.00847 -0.01865 -0.01018 -2.90244 D133 -0.85997 0.00531 0.00421 -0.03175 -0.02751 -0.88749 D134 -2.95700 -0.00276 -0.00836 -0.02008 -0.02844 -2.98544 D135 1.20610 -0.00272 -0.00093 -0.02601 -0.02694 1.17916 D136 1.24638 0.00219 0.00839 -0.02120 -0.01288 1.23351 D137 -0.83059 0.00157 0.01480 -0.01632 -0.00156 -0.83215 D138 -2.90111 -0.00326 0.01760 -0.02081 -0.00321 -2.90432 D139 1.74743 0.00336 0.02355 0.04820 0.07182 1.81925 D140 -1.26956 0.00155 -0.00147 -0.03702 -0.03860 -1.30816 D141 -2.51090 0.00096 0.01839 0.04444 0.06290 -2.44800 D142 0.75529 -0.00084 -0.00663 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0.00166 0.00929 -0.00886 0.00037 0.90157 D161 3.00004 0.00031 0.00611 -0.00970 -0.00361 2.99643 D162 -1.29303 -0.00055 0.00693 -0.01035 -0.00343 -1.29646 D163 2.97584 0.00126 0.00941 -0.01207 -0.00271 2.97313 D164 -1.20851 -0.00010 0.00622 -0.01291 -0.00669 -1.21520 D165 0.78160 -0.00096 0.00705 -0.01355 -0.00651 0.77509 D166 -1.22486 0.00129 0.00929 -0.00877 0.00048 -1.22438 D167 0.87398 -0.00006 0.00611 -0.00961 -0.00350 0.87047 D168 2.86409 -0.00092 0.00693 -0.01025 -0.00332 2.86077 D169 0.75822 0.00018 -0.00567 0.01973 0.01406 0.77228 D170 2.89308 0.00052 -0.00590 0.01925 0.01336 2.90644 D171 -1.33281 0.00020 -0.00695 0.02105 0.01409 -1.31872 D172 -2.30862 0.00370 -0.01402 0.02138 0.00735 -2.30127 D173 -0.24517 -0.00153 -0.00873 0.02366 0.01490 -0.23027 D174 1.84578 -0.00169 -0.01494 0.02419 0.00921 1.85498 D175 1.90399 0.00395 -0.01444 0.02789 0.01347 1.91745 D176 -2.31574 -0.00128 -0.00915 0.03017 0.02101 -2.29473 D177 -0.22480 -0.00143 -0.01536 0.03069 0.01532 -0.20948 D178 -0.11581 0.00024 -0.01617 0.02403 0.00787 -0.10794 D179 1.94764 -0.00499 -0.01088 0.02631 0.01542 1.96306 D180 -2.24460 -0.00514 -0.01709 0.02684 0.00973 -2.23487 D181 1.50219 -0.00014 -0.02181 0.08289 0.06110 1.56329 D182 -0.70741 0.00258 -0.01939 0.07992 0.06053 -0.64688 D183 -2.77374 -0.00018 -0.01894 0.07612 0.05718 -2.71656 D184 2.16448 0.00098 0.01512 0.01919 0.03431 2.19879 D185 -2.02452 0.00079 0.01332 0.01719 0.03052 -1.99400 D186 0.06560 0.00056 0.01322 0.01527 0.02848 0.09408 D187 0.04061 0.00014 0.00487 -0.06227 -0.05715 -0.01654 D188 3.05429 0.00248 0.03049 0.02604 0.05628 3.11056 D189 -0.98196 0.00008 -0.00175 0.00501 0.00326 -0.97870 D190 1.16217 0.00057 -0.00153 0.00865 0.00712 1.16930 D191 -3.05231 0.00032 -0.00101 0.00555 0.00455 -3.04776 D192 3.13564 0.00011 -0.00241 -0.00674 -0.00915 3.12649 D193 1.07070 0.00004 -0.00244 -0.00063 -0.00307 1.06763 D194 -1.05446 0.00044 0.00022 -0.00357 -0.00336 -1.05782 D195 1.05192 -0.00036 -0.00282 -0.00742 -0.01025 1.04168 D196 -1.01302 -0.00043 -0.00285 -0.00132 -0.00417 -1.01719 D197 -3.13818 -0.00002 -0.00020 -0.00426 -0.00446 3.14055 D198 -1.07849 0.00016 -0.00248 -0.00871 -0.01119 -1.08969 D199 3.13975 0.00009 -0.00250 -0.00261 -0.00511 3.13464 D200 1.01459 0.00049 0.00015 -0.00555 -0.00540 1.00919 D201 1.05186 0.00049 -0.00057 0.00621 0.00564 1.05750 D202 -1.01657 0.00016 -0.00083 0.00667 0.00584 -1.01073 D203 -3.07414 -0.00060 -0.00200 0.00767 0.00566 -3.06848 D204 3.06095 0.00051 0.00482 0.00149 0.00630 3.06725 D205 -0.11915 0.00005 0.00190 -0.03006 -0.02815 -0.14730 D206 -1.15158 0.00000 0.00387 0.00026 0.00412 -1.14747 D207 1.95150 -0.00046 0.00095 -0.03129 -0.03033 1.92117 D208 0.92325 0.00033 0.00430 0.00118 0.00547 0.92872 D209 -2.25685 -0.00013 0.00138 -0.03037 -0.02898 -2.28583 D210 2.96183 -0.00008 0.00002 -0.00344 -0.00343 2.95840 D211 0.90411 -0.00017 -0.00010 -0.00498 -0.00508 0.89904 D212 -1.11170 -0.00017 -0.00058 -0.00275 -0.00333 -1.11503 D213 0.93081 0.00004 0.00033 -0.00435 -0.00402 0.92679 D214 -1.12690 -0.00005 0.00022 -0.00589 -0.00567 -1.13257 D215 3.14047 -0.00005 -0.00026 -0.00366 -0.00392 3.13655 D216 -1.21817 0.00034 0.00067 -0.00053 0.00015 -1.21803 D217 3.00730 0.00025 0.00055 -0.00206 -0.00151 3.00579 D218 0.99148 0.00025 0.00007 0.00017 0.00025 0.99173 D219 -1.02115 0.00018 0.00280 -0.00320 -0.00040 -1.02154 D220 -3.10798 -0.00006 0.00166 -0.00379 -0.00212 -3.11011 D221 1.06982 0.00003 0.00198 -0.00474 -0.00276 1.06706 D222 -2.81801 -0.00032 0.00089 -0.00670 -0.00581 -2.82383 D223 -0.72622 0.00038 0.00244 -0.00474 -0.00230 -0.72852 D224 1.31303 0.00020 0.00148 -0.00456 -0.00308 1.30994 D225 -0.89448 0.00015 -0.00366 0.00851 0.00485 -0.88963 D226 1.17876 -0.00001 -0.00468 0.01093 0.00625 1.18501 D227 -3.05728 0.00016 -0.00487 0.01208 0.00722 -3.05006 D228 1.15205 0.00030 -0.00360 0.01114 0.00755 1.15959 D229 -3.05790 0.00013 -0.00461 0.01357 0.00895 -3.04895 D230 -1.01075 0.00030 -0.00480 0.01471 0.00991 -1.00084 D231 -3.07153 0.00006 -0.00379 0.00902 0.00523 -3.06630 D232 -0.99829 -0.00011 -0.00481 0.01144 0.00663 -0.99166 D233 1.04886 0.00006 -0.00499 0.01258 0.00759 1.05645 D234 -0.93019 -0.00005 0.00001 0.00278 0.00279 -0.92740 D235 1.24579 0.00004 -0.00087 0.00546 0.00459 1.25038 D236 -2.95717 -0.00015 -0.00075 0.00363 0.00288 -2.95429 D237 -1.13075 0.00024 0.00586 -0.00554 0.00032 -1.13043 D238 0.94659 -0.00037 0.00449 -0.00729 -0.00280 0.94379 D239 3.07007 -0.00013 0.00346 -0.00358 -0.00012 3.06995 D240 3.08168 0.00024 0.00708 -0.01001 -0.00293 3.07875 D241 -1.12417 -0.00037 0.00571 -0.01176 -0.00605 -1.13022 D242 0.99932 -0.00013 0.00468 -0.00805 -0.00337 0.99594 D243 1.05268 0.00099 0.00921 -0.01008 -0.00087 1.05181 D244 3.13001 0.00038 0.00784 -0.01183 -0.00398 3.12603 D245 -1.02969 0.00061 0.00682 -0.00812 -0.00131 -1.03099 D246 1.13270 0.00084 -0.02163 0.07868 0.05704 1.18975 D247 -1.01512 0.00051 -0.02269 0.08040 0.05770 -0.95742 D248 -3.07561 0.00118 -0.02137 0.08106 0.05969 -3.01592 D249 0.04118 0.00005 -0.00425 0.00064 -0.00364 0.03754 D250 -3.06308 0.00061 -0.00120 0.03117 0.02999 -3.03309 D251 2.87217 -0.00013 0.00935 -0.03079 -0.02144 2.85072 D252 -1.33228 -0.00023 0.00952 -0.03213 -0.02261 -1.35489 D253 0.80964 -0.00016 0.00981 -0.03213 -0.02232 0.78732 Item Value Threshold Converged? Maximum Force 0.020208 0.000450 NO RMS Force 0.002707 0.000300 NO Maximum Displacement 0.507294 0.001800 NO RMS Displacement 0.137858 0.001200 NO Predicted change in Energy=-4.146508D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:08:37 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.834059 0.743748 0.971428 2 6 0 -5.608580 -0.947842 -0.265943 3 6 0 -6.592731 -0.632079 -1.398021 4 6 0 -8.007112 -0.474548 -0.809002 5 6 0 -7.955055 0.595270 0.252192 6 1 0 -6.600223 -1.488067 -2.079930 7 1 0 -8.681501 -0.169474 -1.618594 8 1 0 -8.773590 1.290432 0.394596 9 1 0 -5.758143 -1.965955 0.094200 10 8 0 -5.739863 -0.065831 0.864933 11 8 0 -4.246401 -0.735595 -0.586058 12 8 0 -6.234732 0.518439 -2.149506 13 1 0 -5.698564 1.115383 -1.601516 14 8 0 -8.356823 -1.761941 -0.299056 15 1 0 -9.237165 -1.708924 0.106077 16 6 0 -6.555647 1.858652 1.921842 17 8 0 -7.638042 2.543275 2.259268 18 8 0 -5.419616 2.122073 2.307819 19 6 0 -7.445641 3.671935 3.145739 20 1 0 -8.441780 4.079144 3.309483 21 1 0 -7.002053 3.336771 4.085366 22 1 0 -6.795723 4.411911 2.673597 23 6 0 -2.453261 -0.248934 -2.023049 24 6 0 -1.376785 -1.569191 -0.281862 25 6 0 -1.732724 -2.729374 -1.240917 26 6 0 -3.185409 -2.612718 -1.777734 27 6 0 -3.679679 -1.149023 -1.831636 28 1 0 -1.853127 -0.613172 -2.860381 29 1 0 -1.660994 -3.656699 -0.652358 30 1 0 -3.150432 -2.987095 -2.809420 31 1 0 -4.394462 -1.011584 -2.644949 32 1 0 -1.939996 -1.705814 0.650740 33 8 0 -1.700945 -0.281932 -0.795732 34 8 0 -0.016256 -1.601515 0.124047 35 8 0 -0.874508 -2.766919 -2.365195 36 1 0 -0.003898 -3.133217 -2.079374 37 8 0 -4.130179 -3.327307 -0.996071 38 1 0 -4.013574 -4.275410 -1.166384 39 6 0 -2.836020 1.211519 -2.268187 40 8 0 -2.494242 1.602475 -3.486395 41 8 0 -3.411983 1.920064 -1.454532 42 6 0 1.752308 0.017663 0.387117 43 6 0 3.777381 -1.255320 0.177573 44 6 0 3.355333 -1.348517 -1.304669 45 6 0 1.875503 -1.721662 -1.461734 46 6 0 0.926463 -0.801501 -0.622709 47 1 0 2.266222 0.808661 -0.166377 48 1 0 3.965800 -2.129628 -1.772906 49 1 0 1.640689 -1.615108 -2.522531 50 1 0 0.388679 -0.103922 -1.262434 51 1 0 4.077508 -2.230934 0.559022 52 8 0 2.706801 -0.830149 1.028397 53 8 0 4.854341 -0.354026 0.239386 54 8 0 3.520603 -0.103439 -1.969917 55 1 0 4.389288 0.237056 -1.689937 56 8 0 1.660825 -3.107431 -1.165250 57 1 0 1.475917 -3.174143 -0.213301 58 6 0 0.796976 0.739060 1.344316 59 8 0 0.550284 0.380757 2.606983 60 8 0 0.214857 1.707753 0.891205 61 6 0 1.108874 -0.752868 3.313191 62 1 0 0.908053 -1.678084 2.772858 63 1 0 2.179278 -0.632593 3.472914 64 1 0 0.586758 -0.750201 4.270886 65 6 0 7.257963 -0.613047 0.398929 66 6 0 7.520835 1.735150 0.699337 67 6 0 6.239515 1.850886 1.546311 68 6 0 5.914753 0.500049 2.222323 69 6 0 5.929122 -0.616957 1.163994 70 1 0 8.066681 -0.799790 1.123890 71 1 0 5.419173 2.102226 0.866577 72 1 0 6.682676 0.286839 2.973619 73 1 0 5.772596 -1.588190 1.641500 74 1 0 7.646034 2.627604 0.078671 75 8 0 7.463246 0.655695 -0.227024 76 8 0 8.589718 1.592297 1.612173 77 1 0 9.422106 1.802742 1.160052 78 8 0 6.345244 2.925421 2.450051 79 1 0 7.173135 2.794179 2.943509 80 8 0 4.685616 0.515144 2.916969 81 1 0 3.989416 0.588063 2.242020 82 6 0 7.314512 -1.724496 -0.663794 83 8 0 8.370209 -1.812300 -1.483543 84 8 0 6.454996 -2.576766 -0.731364 85 6 0 9.514280 -0.944028 -1.416624 86 1 0 10.288684 -1.456855 -1.988033 87 1 0 9.290054 0.024131 -1.865102 88 1 0 9.856691 -0.806413 -0.386497 89 6 0 -2.836552 2.962998 -3.855225 90 1 0 -3.917100 3.105446 -3.788514 91 1 0 -2.326271 3.664206 -3.192079 92 1 0 -2.491394 3.074886 -4.881232 93 19 0 -3.264249 1.318674 1.152478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1097316 0.0220775 0.0203923 Leave Link 202 at Thu Oct 23 04:08:37 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8738.5557257006 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:08:37 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.66D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 733 735 745 752 758 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:08:40 2014, MaxMem= 1048576000 cpu: 22.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:08:40 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.019172 -0.023590 -0.002556 Rot= 1.000000 -0.000078 -0.000331 -0.000057 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85911509448 Leave Link 401 at Thu Oct 23 04:08:58 2014, MaxMem= 1048576000 cpu: 140.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.99961165428 DIIS: error= 2.99D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.99961165428 IErMin= 1 ErrMin= 2.99D-03 ErrMax= 2.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-02 BMatP= 4.28D-02 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.99D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.883 Goal= None Shift= 0.000 GapD= 0.883 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.90D-04 MaxDP=2.64D-02 OVMax= 2.92D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.89D-04 CP: 9.99D-01 E= -3496.07733114428 Delta-E= -0.077719490009 Rises=F Damp=F DIIS: error= 4.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07733114428 IErMin= 2 ErrMin= 4.60D-04 ErrMax= 4.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-04 BMatP= 4.28D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.60D-03 Coeff-Com: -0.499D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.496D-01 0.105D+01 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=7.97D-05 MaxDP=7.00D-03 DE=-7.77D-02 OVMax= 9.47D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.50D-05 CP: 9.99D-01 1.07D+00 E= -3496.07703168595 Delta-E= 0.000299458334 Rises=F Damp=F DIIS: error= 9.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07733114428 IErMin= 2 ErrMin= 4.60D-04 ErrMax= 9.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-03 BMatP= 9.84D-04 IDIUse=3 WtCom= 2.43D-01 WtEn= 7.57D-01 Coeff-Com: -0.484D-01 0.652D+00 0.396D+00 Coeff-En: 0.000D+00 0.570D+00 0.430D+00 Coeff: -0.118D-01 0.590D+00 0.422D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=5.45D-05 MaxDP=5.96D-03 DE= 2.99D-04 OVMax= 1.07D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.41D-05 CP: 9.99D-01 1.08D+00 3.53D-01 E= -3496.07839577175 Delta-E= -0.001364085800 Rises=F Damp=F DIIS: error= 3.58D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07839577175 IErMin= 4 ErrMin= 3.58D-04 ErrMax= 3.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 9.84D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.58D-03 Coeff-Com: -0.189D-01 0.214D+00 0.266D+00 0.539D+00 Coeff-En: 0.000D+00 0.000D+00 0.843D-01 0.916D+00 Coeff: -0.188D-01 0.213D+00 0.265D+00 0.541D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=2.43D-03 DE=-1.36D-03 OVMax= 4.04D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.46D-06 CP: 9.99D-01 1.09D+00 4.76D-01 6.33D-01 E= -3496.07852785587 Delta-E= -0.000132084115 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07852785587 IErMin= 5 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-05 BMatP= 1.95D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.577D-02 0.519D-01 0.124D+00 0.368D+00 0.462D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.736D-01 0.926D+00 Coeff: -0.576D-02 0.519D-01 0.124D+00 0.367D+00 0.463D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=5.17D-06 MaxDP=7.14D-04 DE=-1.32D-04 OVMax= 9.35D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.53D-06 CP: 9.99D-01 1.09D+00 4.82D-01 7.26D-01 5.91D-01 E= -3496.07854714234 Delta-E= -0.000019286477 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07854714234 IErMin= 6 ErrMin= 1.22D-05 ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-07 BMatP= 2.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-03-0.750D-03 0.266D-01 0.107D+00 0.199D+00 0.668D+00 Coeff: -0.557D-03-0.750D-03 0.266D-01 0.107D+00 0.199D+00 0.668D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=9.74D-05 DE=-1.93D-05 OVMax= 1.27D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.85D-07 CP: 9.99D-01 1.09D+00 4.85D-01 7.37D-01 6.29D-01 CP: 7.26D-01 E= -3496.07854762516 Delta-E= -0.000000482813 Rises=F Damp=F DIIS: error= 4.47D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07854762516 IErMin= 7 ErrMin= 4.47D-06 ErrMax= 4.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 6.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D-03-0.704D-02-0.218D-03 0.155D-01 0.539D-01 0.361D+00 Coeff-Com: 0.576D+00 Coeff: 0.382D-03-0.704D-02-0.218D-03 0.155D-01 0.539D-01 0.361D+00 Coeff: 0.576D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=4.59D-07 MaxDP=3.20D-05 DE=-4.83D-07 OVMax= 4.43D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.74D-07 CP: 9.99D-01 1.09D+00 4.85D-01 7.39D-01 6.37D-01 CP: 8.05D-01 6.66D-01 E= -3496.07854773211 Delta-E= -0.000000106958 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07854773211 IErMin= 8 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-09 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-03-0.307D-02-0.186D-02-0.141D-03 0.103D-01 0.115D+00 Coeff-Com: 0.258D+00 0.622D+00 Coeff: 0.204D-03-0.307D-02-0.186D-02-0.141D-03 0.103D-01 0.115D+00 Coeff: 0.258D+00 0.622D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=9.19D-06 DE=-1.07D-07 OVMax= 2.95D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 9.99D-01 1.09D+00 4.85D-01 7.40D-01 6.38D-01 CP: 8.16D-01 7.10D-01 7.80D-01 E= -3496.07854773615 Delta-E= -0.000000004040 Rises=F Damp=F DIIS: error= 6.73D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07854773615 IErMin= 9 ErrMin= 6.73D-07 ErrMax= 6.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-09 BMatP= 6.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.621D-04-0.739D-03-0.104D-02-0.233D-02-0.190D-02 0.137D-01 Coeff-Com: 0.675D-01 0.377D+00 0.548D+00 Coeff: 0.621D-04-0.739D-03-0.104D-02-0.233D-02-0.190D-02 0.137D-01 Coeff: 0.675D-01 0.377D+00 0.548D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=5.80D-08 MaxDP=5.40D-06 DE=-4.04D-09 OVMax= 1.88D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.05D-08 CP: 9.99D-01 1.09D+00 4.85D-01 7.40D-01 6.38D-01 CP: 8.17D-01 7.20D-01 8.55D-01 6.81D-01 E= -3496.07854773771 Delta-E= -0.000000001559 Rises=F Damp=F DIIS: error= 3.26D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07854773771 IErMin=10 ErrMin= 3.26D-07 ErrMax= 3.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 1.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.839D-05-0.877D-05-0.326D-03-0.126D-02-0.232D-02-0.710D-02 Coeff-Com: 0.432D-02 0.133D+00 0.317D+00 0.557D+00 Coeff: 0.839D-05-0.877D-05-0.326D-03-0.126D-02-0.232D-02-0.710D-02 Coeff: 0.432D-02 0.133D+00 0.317D+00 0.557D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=2.08D-06 DE=-1.56D-09 OVMax= 6.38D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 9.99D-01 1.09D+00 4.85D-01 7.40D-01 6.38D-01 CP: 8.17D-01 7.24D-01 8.75D-01 7.49D-01 6.68D-01 E= -3496.07854773803 Delta-E= -0.000000000320 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07854773803 IErMin=11 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-11 BMatP= 2.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-05 0.956D-04-0.633D-04-0.474D-03-0.117D-02-0.626D-02 Coeff-Com: -0.658D-02 0.300D-01 0.120D+00 0.337D+00 0.527D+00 Coeff: -0.316D-05 0.956D-04-0.633D-04-0.474D-03-0.117D-02-0.626D-02 Coeff: -0.658D-02 0.300D-01 0.120D+00 0.337D+00 0.527D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=7.20D-09 MaxDP=5.81D-07 DE=-3.20D-10 OVMax= 1.62D-06 SCF Done: E(RB3LYP) = -3496.07854774 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0075 KE= 3.470078717667D+03 PE=-2.565060855482D+04 EE= 9.945895563712D+03 Leave Link 502 at Thu Oct 23 04:13:32 2014, MaxMem= 1048576000 cpu: 2188.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:13:33 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 04:13:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 04:14:43 2014, MaxMem= 1048576000 cpu: 562.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.44593531D+00 7.48221042D-01 2.89035857D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002274110 0.000134567 0.001582347 2 6 0.001771972 -0.004068745 0.000646822 3 6 -0.000520041 0.001263029 -0.000140999 4 6 0.001102536 -0.001142312 0.000121314 5 6 -0.000514876 0.001484005 -0.000098375 6 1 -0.000103353 0.000347727 -0.000367877 7 1 0.000262583 0.000198802 -0.000333870 8 1 -0.000212022 -0.000154346 0.000217125 9 1 -0.001269333 0.000723350 -0.000178166 10 8 0.000738962 0.001533584 -0.002593241 11 8 0.000156942 0.000989478 -0.001228526 12 8 0.002054067 -0.000769989 -0.000118051 13 1 -0.000675001 -0.000309292 -0.000332794 14 8 -0.000577110 0.000446320 0.000452531 15 1 0.000123589 -0.000062114 -0.000091117 16 6 0.006189568 0.001523305 0.002307079 17 8 -0.002805927 0.000144497 0.001383701 18 8 -0.008824704 0.001140390 0.000562048 19 6 0.000568483 -0.000236286 -0.000408463 20 1 -0.000093199 -0.000170766 -0.000120304 21 1 -0.000027322 -0.000037912 0.000003759 22 1 0.000013743 0.000029046 -0.000019880 23 6 0.001452363 -0.000138591 0.003603892 24 6 -0.003688892 -0.004376391 0.001930462 25 6 0.001569034 0.000713043 0.000456923 26 6 -0.001454619 0.000352221 -0.000169001 27 6 -0.002494147 -0.003279206 0.000251173 28 1 0.000729470 0.000113428 -0.000027252 29 1 0.000234681 0.000466175 -0.000190265 30 1 0.000574531 -0.000646190 0.000167850 31 1 -0.000953939 0.000176015 -0.000502900 32 1 -0.000178158 -0.000527848 -0.000835784 33 8 -0.000655901 0.002251294 -0.003575712 34 8 0.000276550 0.008290315 -0.002530044 35 8 0.003409252 -0.001419810 0.000633951 36 1 -0.003278887 0.002287691 0.001220456 37 8 0.001088433 -0.001020153 -0.000547816 38 1 -0.000325405 0.000135416 0.000002073 39 6 -0.001293369 0.000786963 0.001694985 40 8 0.000013219 -0.000750643 -0.000534347 41 8 0.001257420 0.000257226 -0.000743773 42 6 -0.000169080 -0.003097204 0.000234635 43 6 0.000198932 0.000419341 -0.000977956 44 6 -0.000173491 0.000263508 0.000348932 45 6 -0.000264778 -0.003041709 -0.001836687 46 6 0.003824647 -0.000562919 -0.000642176 47 1 -0.000569901 0.000145518 0.000287929 48 1 0.000238353 -0.000087991 0.000002065 49 1 -0.000485473 0.000814434 -0.000267117 50 1 0.001375796 -0.001455404 0.000284598 51 1 0.000202332 -0.001194650 0.000393173 52 8 -0.000612941 0.000600107 0.002998565 53 8 0.000739106 -0.000095481 -0.000185159 54 8 -0.000392481 0.000252542 0.000683037 55 1 -0.000084363 -0.000540056 -0.000298023 56 8 0.000562367 0.001702707 -0.001019217 57 1 -0.001253577 -0.000392980 -0.000396666 58 6 0.003749085 0.004572120 -0.000566501 59 8 -0.000837190 -0.001143216 0.001294189 60 8 -0.006559896 -0.001744397 0.000260018 61 6 0.000073279 -0.000395903 -0.001377387 62 1 0.000078670 -0.000382906 -0.000632035 63 1 0.000875078 0.000830760 -0.000474846 64 1 0.000010553 -0.000488194 -0.000183666 65 6 -0.001083394 0.000361148 -0.000498336 66 6 0.000078083 0.000132195 0.000341751 67 6 0.000518856 -0.000216247 -0.000220809 68 6 0.000221162 0.000192650 -0.000535184 69 6 -0.000136513 -0.000245124 -0.000343063 70 1 -0.000466019 -0.000223210 -0.000014584 71 1 -0.000263746 -0.000019578 0.000162843 72 1 0.000285022 -0.000366969 0.000254408 73 1 0.000131637 -0.000346520 0.000353921 74 1 0.000243615 -0.000060240 -0.000324237 75 8 0.000203695 -0.000128665 -0.000747574 76 8 0.000411149 -0.000073983 -0.000114854 77 1 -0.000309791 0.000111236 0.000168301 78 8 0.000302973 0.000144376 0.000477542 79 1 -0.000225802 0.000057812 -0.000016502 80 8 -0.000154127 0.001240906 -0.000122507 81 1 -0.000588541 -0.001464881 0.000492206 82 6 -0.000040925 -0.002454916 0.002268634 83 8 0.001282774 0.002060122 -0.000989400 84 8 -0.002294579 0.001359751 0.000561132 85 6 0.000029798 -0.000017097 0.000305986 86 1 0.000058807 -0.000000378 0.000013082 87 1 -0.000179468 0.000212897 -0.000187093 88 1 -0.000089023 -0.000035017 0.000022138 89 6 -0.000356682 -0.000456354 0.000086803 90 1 0.000045579 0.000005086 -0.000122159 91 1 0.000032869 -0.000026186 0.000056590 92 1 0.000092568 -0.000144689 -0.000041469 93 19 0.010357910 -0.001253448 -0.000767200 ------------------------------------------------------------------- Cartesian Forces: Max 0.010357910 RMS 0.001588370 Leave Link 716 at Thu Oct 23 04:14:43 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017530460 RMS 0.002139952 Search for a local minimum. Step number 23 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21400D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 DE= -3.10D-03 DEPred=-4.15D-03 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 2.8181D+00 1.4665D+00 Trust test= 7.47D-01 RLast= 4.89D-01 DXMaxT set to 1.68D+00 ITU= 1 0 1 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00311 0.00324 0.00365 0.00406 Eigenvalues --- 0.00484 0.00493 0.00534 0.00561 0.00667 Eigenvalues --- 0.00777 0.00802 0.00875 0.01088 0.01103 Eigenvalues --- 0.01318 0.01341 0.01365 0.01384 0.01494 Eigenvalues --- 0.01504 0.01555 0.01560 0.01573 0.01575 Eigenvalues --- 0.01585 0.01598 0.01616 0.01674 0.01680 Eigenvalues --- 0.01704 0.01728 0.01766 0.01794 0.01916 Eigenvalues --- 0.02094 0.02147 0.02278 0.02299 0.02327 Eigenvalues --- 0.02488 0.02675 0.02829 0.02893 0.02953 Eigenvalues --- 0.03150 0.03214 0.03435 0.03533 0.03790 Eigenvalues --- 0.04082 0.04303 0.04337 0.04402 0.04471 Eigenvalues --- 0.04546 0.04580 0.04628 0.04740 0.04782 Eigenvalues --- 0.04824 0.04837 0.04919 0.04987 0.05036 Eigenvalues --- 0.05144 0.05265 0.05298 0.05312 0.05469 Eigenvalues --- 0.05508 0.05610 0.05691 0.05799 0.06129 Eigenvalues --- 0.06303 0.06333 0.06352 0.06533 0.06556 Eigenvalues --- 0.06656 0.06782 0.06901 0.06940 0.07042 Eigenvalues --- 0.07068 0.07126 0.07199 0.07233 0.07319 Eigenvalues --- 0.07336 0.07447 0.07934 0.08353 0.08510 Eigenvalues --- 0.08600 0.09173 0.09282 0.09510 0.09991 Eigenvalues --- 0.10150 0.10228 0.10309 0.10368 0.10404 Eigenvalues --- 0.10469 0.10769 0.10821 0.10833 0.10927 Eigenvalues --- 0.11024 0.11154 0.11655 0.12063 0.12611 Eigenvalues --- 0.12955 0.14084 0.14576 0.14920 0.14983 Eigenvalues --- 0.15429 0.15803 0.15905 0.15910 0.15956 Eigenvalues --- 0.15989 0.15993 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16008 0.16015 0.16026 Eigenvalues --- 0.16073 0.16099 0.16295 0.16814 0.17182 Eigenvalues --- 0.17462 0.17624 0.17900 0.18071 0.18350 Eigenvalues --- 0.18958 0.19138 0.19291 0.19433 0.19686 Eigenvalues --- 0.20181 0.20270 0.20456 0.20887 0.21076 Eigenvalues --- 0.22636 0.23505 0.23692 0.24407 0.24636 Eigenvalues --- 0.24856 0.24891 0.24958 0.24975 0.25026 Eigenvalues --- 0.25072 0.25113 0.25330 0.25425 0.25480 Eigenvalues --- 0.25545 0.26004 0.26151 0.26282 0.26534 Eigenvalues --- 0.26609 0.26759 0.26802 0.27466 0.28165 Eigenvalues --- 0.28407 0.28994 0.29416 0.30030 0.30281 Eigenvalues --- 0.30654 0.30943 0.31289 0.31374 0.31438 Eigenvalues --- 0.31463 0.31658 0.31709 0.31750 0.31760 Eigenvalues --- 0.31801 0.31830 0.31924 0.31938 0.31974 Eigenvalues --- 0.31985 0.32156 0.32194 0.32421 0.32927 Eigenvalues --- 0.34010 0.34025 0.34057 0.34062 0.34131 Eigenvalues --- 0.34213 0.34218 0.34230 0.34243 0.34250 Eigenvalues --- 0.34314 0.34384 0.34393 0.37306 0.38934 Eigenvalues --- 0.39411 0.39610 0.39857 0.40195 0.41029 Eigenvalues --- 0.41601 0.41855 0.42016 0.42407 0.42686 Eigenvalues --- 0.43165 0.43537 0.43832 0.43922 0.44045 Eigenvalues --- 0.44065 0.44284 0.44569 0.44873 0.45533 Eigenvalues --- 0.45639 0.45758 0.46050 0.46145 0.47527 Eigenvalues --- 0.48477 0.50984 0.51135 0.53720 0.54234 Eigenvalues --- 0.55134 0.55686 0.56124 0.57442 0.57581 Eigenvalues --- 0.57631 0.57928 0.58100 0.58218 0.58293 Eigenvalues --- 0.61026 0.66094 0.71238 0.94272 0.96466 Eigenvalues --- 0.97483 1.33117 6.11151 RFO step: Lambda=-5.38587412D-03 EMin= 1.76414466D-03 Quartic linear search produced a step of -0.03461. Iteration 1 RMS(Cart)= 0.11065382 RMS(Int)= 0.00165786 Iteration 2 RMS(Cart)= 0.00571022 RMS(Int)= 0.00009589 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00009586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009586 ITry= 1 IFail=0 DXMaxC= 6.97D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53250 0.00174 0.00001 0.00060 0.00060 2.53310 R2 2.58003 -0.00133 -0.00006 0.00235 0.00225 2.58228 R3 2.81804 0.00148 0.00000 -0.00045 -0.00043 2.81762 R4 6.84145 0.00480 -0.00062 0.00958 0.00899 6.85044 R5 2.89681 -0.00128 0.00027 -0.00924 -0.00895 2.88785 R6 2.06026 -0.00056 -0.00007 -0.00160 -0.00167 2.05859 R7 2.72151 0.00120 -0.00019 0.00976 0.00953 2.73104 R8 2.67452 -0.00482 0.00013 0.00194 0.00207 2.67658 R9 2.91057 -0.00030 -0.00010 0.00226 0.00219 2.91276 R10 2.06817 -0.00004 0.00002 -0.00099 -0.00097 2.06720 R11 2.68353 -0.00029 -0.00008 0.00132 0.00125 2.68478 R12 2.84926 0.00282 0.00003 0.00019 0.00026 2.84952 R13 2.07294 0.00014 0.00001 -0.00045 -0.00044 2.07251 R14 2.69889 -0.00011 -0.00002 0.00209 0.00207 2.70096 R15 2.04713 0.00009 -0.00001 -0.00023 -0.00024 2.04689 R16 2.70142 -0.00123 0.00008 -0.00280 -0.00272 2.69870 R17 1.83616 -0.00075 -0.00001 -0.00153 -0.00154 1.83462 R18 1.83405 -0.00015 -0.00004 0.00190 0.00186 1.83591 R19 2.50283 0.00199 -0.00019 0.01128 0.01109 2.51392 R20 2.32132 -0.00484 0.00013 -0.00488 -0.00474 2.31657 R21 6.46850 0.00163 -0.00102 0.03042 0.02935 6.49785 R22 2.73634 -0.00059 -0.00002 -0.00382 -0.00384 2.73249 R23 4.86430 0.00475 -0.00113 0.04470 0.04358 4.90788 R24 2.05705 0.00000 0.00000 0.00006 0.00006 2.05711 R25 2.06318 0.00000 -0.00001 0.00083 0.00083 2.06401 R26 2.06394 0.00004 -0.00001 0.00102 0.00101 2.06495 R27 2.89745 -0.00203 -0.00013 0.01751 0.01740 2.91485 R28 2.06487 0.00038 0.00006 -0.00147 -0.00141 2.06346 R29 2.72106 -0.00628 0.00007 -0.00350 -0.00341 2.71764 R30 2.89043 -0.00033 -0.00002 -0.00082 -0.00084 2.88959 R31 2.92298 -0.00251 -0.00006 -0.00984 -0.00992 2.91306 R32 2.07493 -0.00055 0.00004 -0.00416 -0.00412 2.07081 R33 2.68991 -0.00143 0.00011 -0.00598 -0.00589 2.68402 R34 2.68371 -0.00223 -0.00026 0.01879 0.01852 2.70223 R35 2.93491 0.00197 0.00001 -0.00266 -0.00266 2.93225 R36 2.07997 -0.00048 0.00000 -0.00180 -0.00180 2.07817 R37 2.67378 -0.00142 0.00008 -0.00692 -0.00684 2.66693 R38 2.92121 0.00135 -0.00013 0.00709 0.00698 2.92819 R39 2.07505 0.00008 0.00001 -0.00121 -0.00120 2.07385 R40 2.68196 -0.00036 0.00004 0.00012 0.00016 2.68212 R41 2.06256 0.00102 -0.00006 0.00423 0.00417 2.06673 R42 2.72958 -0.00326 0.00006 0.00424 0.00429 2.73388 R43 1.86484 -0.00339 -0.00006 -0.00004 -0.00011 1.86473 R44 1.83362 -0.00017 -0.00003 0.00163 0.00160 1.83522 R45 2.50251 0.00006 0.00000 -0.00138 -0.00138 2.50112 R46 2.31119 -0.00094 0.00003 -0.00259 -0.00255 2.30864 R47 2.74123 -0.00054 -0.00002 0.00063 0.00062 2.74185 R48 2.91091 -0.00484 0.00002 -0.00498 -0.00499 2.90592 R49 2.06676 -0.00031 -0.00003 -0.00129 -0.00132 2.06544 R50 2.69978 -0.00062 0.00009 -0.00145 -0.00128 2.69850 R51 2.89646 0.00117 -0.00023 0.00090 0.00067 2.89713 R52 2.91769 0.00287 0.00009 -0.00100 -0.00096 2.91672 R53 2.05920 0.00126 -0.00004 0.00342 0.00338 2.06257 R54 2.70621 0.00034 0.00001 -0.00154 -0.00155 2.70466 R55 2.65639 -0.00089 0.00001 -0.00252 -0.00251 2.65387 R56 2.89924 0.00115 0.00006 -0.00058 -0.00047 2.89877 R57 2.07186 0.00019 0.00001 -0.00039 -0.00038 2.07148 R58 2.68586 -0.00049 -0.00002 -0.00041 -0.00043 2.68543 R59 2.95870 -0.00048 -0.00006 0.00685 0.00678 2.96548 R60 2.06299 0.00044 -0.00008 -0.00026 -0.00033 2.06266 R61 2.70854 -0.00145 -0.00009 0.00408 0.00399 2.71253 R62 2.05718 -0.00178 -0.00001 -0.00744 -0.00745 2.04973 R63 2.72487 -0.00075 0.00000 -0.00207 -0.00207 2.72280 R64 1.84085 -0.00035 -0.00001 0.00119 0.00118 1.84203 R65 1.83688 -0.00012 -0.00004 0.00181 0.00177 1.83865 R66 2.52373 -0.00091 -0.00011 0.00266 0.00255 2.52629 R67 2.30092 0.00165 -0.00002 0.00299 0.00297 2.30389 R68 2.73577 -0.00056 -0.00005 0.00365 0.00359 2.73936 R69 2.05999 0.00062 0.00004 0.00057 0.00061 2.06060 R70 2.05776 0.00088 0.00004 0.00081 0.00085 2.05861 R71 2.06127 -0.00017 -0.00002 -0.00013 -0.00014 2.06113 R72 2.89761 -0.00266 -0.00001 -0.01146 -0.01147 2.88614 R73 2.08253 -0.00031 0.00002 -0.00162 -0.00160 2.08093 R74 2.70149 0.00004 0.00003 -0.00133 -0.00130 2.70019 R75 2.90791 -0.00223 0.00001 -0.00903 -0.00902 2.89889 R76 2.91075 0.00039 -0.00003 0.00138 0.00136 2.91211 R77 2.06783 0.00016 -0.00001 -0.00001 -0.00002 2.06780 R78 2.69025 0.00023 0.00000 0.00056 0.00056 2.69080 R79 2.66993 0.00011 -0.00001 0.00150 0.00150 2.67142 R80 2.91975 0.00021 -0.00004 -0.00032 -0.00037 2.91938 R81 2.06851 0.00009 -0.00001 -0.00059 -0.00060 2.06791 R82 2.66079 0.00046 0.00002 0.00146 0.00148 2.66227 R83 2.90795 -0.00010 0.00013 -0.00328 -0.00315 2.90480 R84 2.06976 0.00045 0.00000 0.00031 0.00031 2.07007 R85 2.66816 0.00083 0.00002 0.00305 0.00307 2.67123 R86 2.06647 0.00044 -0.00004 0.00151 0.00147 2.06794 R87 1.83369 -0.00032 -0.00003 0.00135 0.00132 1.83501 R88 1.83812 -0.00021 -0.00002 0.00145 0.00143 1.83955 R89 1.83758 -0.00003 -0.00004 0.00217 0.00213 1.83971 R90 2.53124 0.00124 -0.00006 0.00461 0.00456 2.53580 R91 2.29094 0.00064 -0.00002 0.00111 0.00109 2.29203 R92 2.71705 -0.00004 -0.00005 0.00234 0.00228 2.71934 R93 2.06076 0.00004 -0.00001 0.00026 0.00025 2.06101 R94 2.06036 0.00030 0.00000 0.00084 0.00084 2.06120 R95 2.06780 -0.00001 0.00002 -0.00045 -0.00043 2.06737 R96 2.06346 -0.00005 0.00000 -0.00036 -0.00036 2.06310 R97 2.06304 0.00003 0.00000 0.00011 0.00010 2.06315 R98 2.05654 0.00005 0.00000 0.00010 0.00009 2.05663 A1 2.16859 -0.00190 0.00001 -0.00330 -0.00321 2.16538 A2 2.19081 0.00092 0.00000 0.00017 0.00002 2.19083 A3 2.62445 0.00076 -0.00043 0.00943 0.00879 2.63324 A4 1.92134 0.00101 -0.00003 0.00298 0.00303 1.92437 A5 0.80629 0.00160 0.00038 -0.01493 -0.01425 0.79204 A6 1.92649 0.00090 0.00012 -0.00968 -0.00954 1.91695 A7 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0.00114 -0.03244 -0.03135 0.10355 D90 -1.96008 0.00163 0.00143 -0.02882 -0.02741 -1.98749 D91 2.35186 0.00505 0.00137 -0.04436 -0.04297 2.30890 D92 1.65411 0.00597 -0.00012 -0.01957 -0.01977 1.63434 D93 -2.58469 0.00441 -0.00009 -0.02708 -0.02726 -2.61195 D94 -0.57583 0.00315 -0.00004 -0.02303 -0.02289 -0.59872 D95 0.48688 0.00196 0.00038 -0.01405 -0.01369 0.47319 D96 2.52790 0.00155 0.00026 -0.00626 -0.00602 2.52188 D97 -1.62024 0.00111 0.00054 -0.02093 -0.02039 -1.64062 D98 2.52914 0.00018 0.00014 -0.00648 -0.00636 2.52278 D99 -1.71303 -0.00024 0.00001 0.00132 0.00131 -1.71172 D100 0.42202 -0.00068 0.00029 -0.01336 -0.01305 0.40896 D101 -1.66006 0.00155 0.00036 -0.00485 -0.00452 -1.66458 D102 0.38096 0.00113 0.00023 0.00295 0.00315 0.38411 D103 2.51601 0.00069 0.00051 -0.01173 -0.01121 2.50479 D104 1.31641 -0.00045 0.00094 -0.06138 -0.06033 1.25608 D105 -2.81970 -0.00198 0.00100 -0.05279 -0.05186 -2.87156 D106 -0.76273 0.00008 0.00113 -0.04496 -0.04388 -0.80660 D107 -1.51235 0.00664 -0.00025 0.01818 0.01796 -1.49439 D108 0.48838 -0.00039 0.00005 0.00542 0.00544 0.49382 D109 2.60828 0.00023 -0.00018 0.00511 0.00490 2.61319 D110 2.74913 0.00587 -0.00026 0.02006 0.01987 2.76900 D111 -1.53333 -0.00115 0.00005 0.00731 0.00735 -1.52598 D112 0.58657 -0.00053 -0.00019 0.00699 0.00681 0.59338 D113 0.66155 0.00522 -0.00031 0.01782 0.01752 0.67907 D114 2.66228 -0.00180 -0.00001 0.00506 0.00500 2.66728 D115 -1.50101 -0.00118 -0.00024 0.00475 0.00447 -1.49654 D116 -1.28062 -0.00135 0.00013 -0.00527 -0.00519 -1.28581 D117 2.83686 0.00117 0.00032 -0.00725 -0.00690 2.82996 D118 0.79593 -0.00020 0.00042 -0.02075 -0.02030 0.77563 D119 2.27663 -0.00402 0.00401 -0.03709 -0.03295 2.24369 D120 -1.91416 -0.00187 0.00394 -0.03057 -0.02677 -1.94093 D121 0.22837 0.00079 0.00394 -0.03646 -0.03250 0.19586 D122 3.11411 -0.00053 0.00058 -0.03244 -0.03182 3.08229 D123 -0.00027 -0.00037 0.00034 -0.01788 -0.01757 -0.01784 D124 -1.03850 -0.00017 -0.00004 -0.00161 -0.00165 -1.04015 D125 1.07429 -0.00001 -0.00004 -0.00098 -0.00103 1.07326 D126 -3.12420 -0.00010 -0.00004 -0.00149 -0.00153 -3.12573 D127 -2.87892 0.00402 0.00078 -0.02131 -0.02059 -2.89952 D128 1.30630 -0.00011 0.00081 -0.03627 -0.03552 1.27079 D129 -0.81228 -0.00015 0.00076 -0.01846 -0.01773 -0.83001 D130 1.31410 0.00303 0.00037 -0.02574 -0.02537 1.28873 D131 -0.78386 -0.00110 0.00040 -0.04069 -0.04029 -0.82415 D132 -2.90244 -0.00113 0.00035 -0.02289 -0.02251 -2.92495 D133 -0.88749 0.00569 0.00095 -0.02013 -0.01922 -0.90670 D134 -2.98544 0.00157 0.00098 -0.03509 -0.03414 -3.01958 D135 1.17916 0.00153 0.00093 -0.01728 -0.01635 1.16281 D136 1.23351 0.00044 0.00045 -0.00708 -0.00686 1.22664 D137 -0.83215 -0.00025 0.00005 -0.00565 -0.00570 -0.83785 D138 -2.90432 -0.00406 0.00011 -0.00634 -0.00635 -2.91067 D139 1.81925 -0.00101 -0.00249 0.03273 0.03020 1.84945 D140 -1.30816 0.00285 0.00134 0.08779 0.08907 -1.21910 D141 -2.44800 -0.00115 -0.00218 0.03040 0.02821 -2.41978 D142 0.70778 0.00271 0.00164 0.08546 0.08708 0.79485 D143 -0.33258 0.00127 -0.00207 0.03377 0.03177 -0.30081 D144 2.82319 0.00513 0.00175 0.08883 0.09064 2.91383 D145 1.51202 -0.00013 0.00050 -0.02778 -0.02730 1.48471 D146 -0.57146 -0.00012 0.00043 -0.02632 -0.02594 -0.59741 D147 -2.69890 -0.00020 0.00054 -0.02982 -0.02934 -2.72824 D148 -0.54229 -0.00036 0.00083 -0.03796 -0.03710 -0.57939 D149 -2.62577 -0.00035 0.00076 -0.03650 -0.03574 -2.66151 D150 1.52998 -0.00043 0.00087 -0.04000 -0.03914 1.49084 D151 -2.67094 0.00032 0.00043 -0.02049 -0.02000 -2.69094 D152 1.52877 0.00033 0.00037 -0.01903 -0.01864 1.51013 D153 -0.59867 0.00025 0.00048 -0.02252 -0.02204 -0.62071 D154 -0.51156 -0.00050 -0.00102 0.04458 0.04352 -0.46804 D155 -2.62320 -0.00005 -0.00078 0.03684 0.03607 -2.58713 D156 1.57714 0.00133 -0.00079 0.04437 0.04357 1.62071 D157 -2.49351 0.00053 0.00031 0.00759 0.00775 -2.48575 D158 -0.38668 0.00063 0.00023 0.01690 0.01710 -0.36958 D159 1.64240 -0.00056 0.00016 0.01229 0.01263 1.65503 D160 0.90157 0.00030 -0.00001 -0.01017 -0.01032 0.89126 D161 2.99643 -0.00021 0.00013 -0.01928 -0.01927 2.97716 D162 -1.29646 0.00013 0.00012 -0.02057 -0.02053 -1.31699 D163 2.97313 0.00026 0.00009 -0.00939 -0.00936 2.96377 D164 -1.21520 -0.00025 0.00023 -0.01850 -0.01832 -1.23352 D165 0.77509 0.00009 0.00023 -0.01978 -0.01958 0.75552 D166 -1.22438 0.00032 -0.00002 -0.00735 -0.00741 -1.23180 D167 0.87047 -0.00018 0.00012 -0.01646 -0.01637 0.85411 D168 2.86077 0.00016 0.00011 -0.01775 -0.01763 2.84314 D169 0.77228 0.00022 -0.00049 0.01464 0.01424 0.78652 D170 2.90644 0.00031 -0.00046 0.01687 0.01634 2.92278 D171 -1.31872 0.00026 -0.00049 0.01365 0.01315 -1.30557 D172 -2.30127 0.00487 -0.00025 0.03672 0.03642 -2.26484 D173 -0.23027 -0.00101 -0.00052 0.04477 0.04416 -0.18611 D174 1.85498 0.00044 -0.00032 0.03302 0.03266 1.88765 D175 1.91745 0.00460 -0.00047 0.04205 0.04157 1.95902 D176 -2.29473 -0.00127 -0.00073 0.05010 0.04930 -2.24543 D177 -0.20948 0.00018 -0.00053 0.03835 0.03781 -0.17167 D178 -0.10794 0.00471 -0.00027 0.04026 0.03996 -0.06798 D179 1.96306 -0.00116 -0.00053 0.04831 0.04769 2.01075 D180 -2.23487 0.00028 -0.00034 0.03656 0.03619 -2.19868 D181 1.56329 -0.00112 -0.00211 0.07516 0.07298 1.63627 D182 -0.64688 0.00207 -0.00210 0.07494 0.07294 -0.57394 D183 -2.71656 0.00125 -0.00198 0.07598 0.07397 -2.64259 D184 2.19879 0.00000 -0.00119 0.03620 0.03502 2.23381 D185 -1.99400 -0.00003 -0.00106 0.03718 0.03611 -1.95790 D186 0.09408 0.00059 -0.00099 0.03634 0.03536 0.12944 D187 -0.01654 0.00249 0.00198 0.04519 0.04718 0.03063 D188 3.11056 -0.00141 -0.00195 -0.01108 -0.01303 3.09753 D189 -0.97870 0.00081 -0.00011 0.00870 0.00857 -0.97012 D190 1.16930 -0.00013 -0.00025 0.00509 0.00485 1.17415 D191 -3.04776 0.00031 -0.00016 0.00717 0.00701 -3.04075 D192 3.12649 0.00100 0.00032 0.01969 0.01999 -3.13670 D193 1.06763 0.00001 0.00011 0.01840 0.01849 1.08612 D194 -1.05782 0.00022 0.00012 0.02008 0.02018 -1.03764 D195 1.04168 0.00065 0.00035 0.01039 0.01074 1.05241 D196 -1.01719 -0.00035 0.00014 0.00909 0.00924 -1.00795 D197 3.14055 -0.00014 0.00015 0.01077 0.01092 -3.13172 D198 -1.08969 0.00106 0.00039 0.01525 0.01565 -1.07403 D199 3.13464 0.00007 0.00018 0.01396 0.01416 -3.13439 D200 1.00919 0.00027 0.00019 0.01564 0.01584 1.02503 D201 1.05750 0.00065 -0.00020 -0.00462 -0.00481 1.05269 D202 -1.01073 0.00004 -0.00020 -0.00886 -0.00909 -1.01982 D203 -3.06848 -0.00093 -0.00020 -0.01360 -0.01380 -3.08228 D204 3.06725 -0.00058 -0.00022 -0.03290 -0.03295 3.03430 D205 -0.14730 0.00089 0.00097 0.03833 0.03916 -0.10814 D206 -1.14747 -0.00096 -0.00014 -0.04085 -0.04084 -1.18831 D207 1.92117 0.00050 0.00105 0.03038 0.03127 1.95244 D208 0.92872 -0.00070 -0.00019 -0.03445 -0.03449 0.89423 D209 -2.28583 0.00076 0.00100 0.03679 0.03762 -2.24821 D210 2.95840 -0.00003 0.00012 -0.00047 -0.00036 2.95804 D211 0.89904 -0.00001 0.00018 -0.00202 -0.00184 0.89719 D212 -1.11503 -0.00014 0.00012 -0.00307 -0.00295 -1.11798 D213 0.92679 0.00015 0.00014 0.00058 0.00071 0.92751 D214 -1.13257 0.00017 0.00020 -0.00097 -0.00077 -1.13334 D215 3.13655 0.00005 0.00014 -0.00202 -0.00188 3.13467 D216 -1.21803 0.00003 -0.00001 0.00328 0.00327 -1.21476 D217 3.00579 0.00006 0.00005 0.00173 0.00178 3.00758 D218 0.99173 -0.00007 -0.00001 0.00068 0.00067 0.99240 D219 -1.02154 0.00011 0.00001 0.00270 0.00270 -1.01885 D220 -3.11011 -0.00001 0.00007 -0.00009 -0.00003 -3.11013 D221 1.06706 0.00009 0.00010 -0.00058 -0.00050 1.06656 D222 -2.82383 -0.00014 0.00020 -0.00530 -0.00510 -2.82892 D223 -0.72852 0.00025 0.00008 0.00002 0.00010 -0.72842 D224 1.30994 0.00020 0.00011 -0.00190 -0.00179 1.30816 D225 -0.88963 0.00031 -0.00017 0.00358 0.00342 -0.88621 D226 1.18501 0.00014 -0.00022 0.00375 0.00354 1.18855 D227 -3.05006 0.00012 -0.00025 0.00209 0.00183 -3.04823 D228 1.15959 0.00030 -0.00026 0.00801 0.00776 1.16735 D229 -3.04895 0.00014 -0.00031 0.00819 0.00788 -3.04107 D230 -1.00084 0.00011 -0.00034 0.00652 0.00617 -0.99467 D231 -3.06630 0.00017 -0.00018 0.00596 0.00578 -3.06052 D232 -0.99166 0.00000 -0.00023 0.00614 0.00591 -0.98575 D233 1.05645 -0.00002 -0.00026 0.00447 0.00420 1.06065 D234 -0.92740 -0.00005 -0.00010 0.00504 0.00495 -0.92245 D235 1.25038 0.00005 -0.00016 0.00362 0.00346 1.25384 D236 -2.95429 -0.00013 -0.00010 0.00136 0.00126 -2.95303 D237 -1.13043 0.00059 -0.00001 -0.00495 -0.00496 -1.13539 D238 0.94379 -0.00049 0.00010 -0.00988 -0.00978 0.93401 D239 3.06995 -0.00029 0.00000 -0.00828 -0.00827 3.06168 D240 3.07875 0.00078 0.00010 -0.00323 -0.00313 3.07561 D241 -1.13022 -0.00030 0.00021 -0.00816 -0.00795 -1.13817 D242 0.99594 -0.00010 0.00012 -0.00656 -0.00644 0.98950 D243 1.05181 0.00109 0.00003 0.00251 0.00253 1.05434 D244 3.12603 0.00001 0.00014 -0.00242 -0.00228 3.12375 D245 -1.03099 0.00021 0.00005 -0.00081 -0.00077 -1.03177 D246 1.18975 0.00093 -0.00197 0.07890 0.07691 1.26666 D247 -0.95742 0.00071 -0.00200 0.07356 0.07158 -0.88584 D248 -3.01592 0.00094 -0.00207 0.07713 0.07506 -2.94087 D249 0.03754 0.00040 0.00013 0.03810 0.03870 0.07625 D250 -3.03309 -0.00083 -0.00104 -0.02991 -0.03142 -3.06451 D251 2.85072 -0.00005 0.00074 -0.02165 -0.02090 2.82982 D252 -1.35489 -0.00003 0.00078 -0.02238 -0.02160 -1.37648 D253 0.78732 -0.00011 0.00077 -0.02317 -0.02240 0.76492 Item Value Threshold Converged? Maximum Force 0.017530 0.000450 NO RMS Force 0.002140 0.000300 NO Maximum Displacement 0.697208 0.001800 NO RMS Displacement 0.112627 0.001200 NO Predicted change in Energy=-3.485161D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:14:44 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.796441 0.775015 0.997912 2 6 0 -5.641278 -0.968331 -0.257236 3 6 0 -6.612410 -0.606025 -1.380174 4 6 0 -8.018340 -0.389824 -0.786512 5 6 0 -7.929630 0.661358 0.290946 6 1 0 -6.665363 -1.461052 -2.060447 7 1 0 -8.674257 -0.043683 -1.594449 8 1 0 -8.728131 1.375726 0.450100 9 1 0 -5.851137 -1.974952 0.102455 10 8 0 -5.724177 -0.061570 0.865052 11 8 0 -4.267501 -0.819622 -0.568321 12 8 0 -6.191979 0.513877 -2.146667 13 1 0 -5.613451 1.080802 -1.611479 14 8 0 -8.432633 -1.665561 -0.292838 15 1 0 -9.307090 -1.574423 0.120538 16 6 0 -6.479031 1.873079 1.955325 17 8 0 -7.535198 2.607551 2.294121 18 8 0 -5.337012 2.097825 2.340105 19 6 0 -7.292966 3.725015 3.179241 20 1 0 -8.271281 4.172748 3.344853 21 1 0 -6.862323 3.372351 4.118993 22 1 0 -6.614164 4.439055 2.706566 23 6 0 -2.501879 -0.281746 -2.011480 24 6 0 -1.367739 -1.584591 -0.298927 25 6 0 -1.706624 -2.745113 -1.255296 26 6 0 -3.162993 -2.672961 -1.785852 27 6 0 -3.708591 -1.223041 -1.819050 28 1 0 -1.893757 -0.630735 -2.848568 29 1 0 -1.597671 -3.671624 -0.672979 30 1 0 -3.113081 -3.041025 -2.818517 31 1 0 -4.436000 -1.097816 -2.626080 32 1 0 -1.905402 -1.745219 0.642324 33 8 0 -1.749658 -0.306236 -0.786025 34 8 0 0.015042 -1.606465 0.064699 35 8 0 -0.844104 -2.744804 -2.372333 36 1 0 0.039832 -3.041030 -2.048872 37 8 0 -4.073297 -3.439021 -1.011922 38 1 0 -3.924186 -4.379416 -1.203145 39 6 0 -2.915374 1.168782 -2.262799 40 8 0 -2.694639 1.509209 -3.522615 41 8 0 -3.424465 1.904674 -1.431061 42 6 0 1.761548 0.044503 0.273698 43 6 0 3.779885 -1.245694 0.133037 44 6 0 3.383172 -1.345167 -1.355251 45 6 0 1.909179 -1.726336 -1.542584 46 6 0 0.944736 -0.811911 -0.708159 47 1 0 2.276415 0.812459 -0.309202 48 1 0 4.004164 -2.125062 -1.811044 49 1 0 1.688829 -1.604168 -2.604618 50 1 0 0.399404 -0.140288 -1.362414 51 1 0 4.053373 -2.223806 0.532788 52 8 0 2.707793 -0.777657 0.957671 53 8 0 4.867504 -0.361671 0.221583 54 8 0 3.551871 -0.098626 -2.016397 55 1 0 4.420303 0.238068 -1.728956 56 8 0 1.701002 -3.120949 -1.274037 57 1 0 1.435451 -3.206768 -0.341949 58 6 0 0.803964 0.801996 1.200855 59 8 0 0.589332 0.497329 2.484712 60 8 0 0.148618 1.694626 0.690856 61 6 0 1.232696 -0.560363 3.238861 62 1 0 1.096324 -1.520650 2.740593 63 1 0 2.292671 -0.351539 3.378761 64 1 0 0.718351 -0.552755 4.200640 65 6 0 7.254183 -0.621360 0.443322 66 6 0 7.521963 1.709396 0.848160 67 6 0 6.214190 1.795586 1.658748 68 6 0 5.863514 0.419832 2.267803 69 6 0 5.911436 -0.655325 1.170270 70 1 0 8.039737 -0.852342 1.179635 71 1 0 5.414353 2.079696 0.968085 72 1 0 6.605955 0.176694 3.035680 73 1 0 5.744043 -1.643242 1.610167 74 1 0 7.673134 2.624380 0.267384 75 8 0 7.487857 0.669235 -0.123655 76 8 0 8.559837 1.519816 1.789064 77 1 0 9.408733 1.740517 1.372420 78 8 0 6.297285 2.830065 2.611485 79 1 0 7.111533 2.675486 3.122079 80 8 0 4.611650 0.402671 2.924064 81 1 0 3.930434 0.432426 2.229209 82 6 0 7.319189 -1.680965 -0.664037 83 8 0 8.379663 -1.709494 -1.485766 84 8 0 6.426111 -2.489822 -0.802812 85 6 0 9.530365 -0.856322 -1.348896 86 1 0 10.310758 -1.338302 -1.938962 87 1 0 9.318109 0.138855 -1.741684 88 1 0 9.858480 -0.783044 -0.307830 89 6 0 -3.112625 2.839901 -3.922273 90 1 0 -4.187335 2.955207 -3.768620 91 1 0 -2.569294 3.585396 -3.338332 92 1 0 -2.860341 2.910470 -4.978597 93 19 0 -3.200213 1.197988 1.169843 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1099109 0.0221868 0.0204015 Leave Link 202 at Thu Oct 23 04:14:44 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8752.5840161876 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:14:44 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 742 743 747 752 759 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:14:47 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:14:47 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.002448 -0.011298 -0.005312 Rot= 0.999998 -0.001893 0.000022 -0.000318 Ang= -0.22 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85780813540 Leave Link 401 at Thu Oct 23 04:15:05 2014, MaxMem= 1048576000 cpu: 140.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.02779725246 DIIS: error= 2.61D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.02779725246 IErMin= 1 ErrMin= 2.61D-03 ErrMax= 2.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-02 BMatP= 2.78D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.878 Goal= None Shift= 0.000 GapD= 0.878 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.34D-04 MaxDP=2.92D-02 OVMax= 2.83D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.34D-04 CP: 1.00D+00 E= -3496.07899457338 Delta-E= -0.051197320921 Rises=F Damp=F DIIS: error= 4.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07899457338 IErMin= 2 ErrMin= 4.18D-04 ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-04 BMatP= 2.78D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 Coeff-Com: -0.494D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.492D-01 0.105D+01 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=6.44D-05 MaxDP=3.04D-03 DE=-5.12D-02 OVMax= 4.49D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.13D-05 CP: 9.99D-01 1.06D+00 E= -3496.07919914844 Delta-E= -0.000204575059 Rises=F Damp=F DIIS: error= 4.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07919914844 IErMin= 2 ErrMin= 4.18D-04 ErrMax= 4.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-04 BMatP= 6.24D-04 IDIUse=3 WtCom= 3.27D-01 WtEn= 6.73D-01 Coeff-Com: -0.433D-01 0.586D+00 0.457D+00 Coeff-En: 0.000D+00 0.389D+00 0.611D+00 Coeff: -0.142D-01 0.454D+00 0.561D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=4.45D-05 MaxDP=3.22D-03 DE=-2.05D-04 OVMax= 5.09D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.20D-05 CP: 1.00D+00 1.08D+00 3.78D-01 E= -3496.07964597423 Delta-E= -0.000446825792 Rises=F Damp=F DIIS: error= 2.81D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07964597423 IErMin= 4 ErrMin= 2.81D-04 ErrMax= 2.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-04 BMatP= 6.24D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03 Coeff-Com: -0.159D-01 0.173D+00 0.364D+00 0.479D+00 Coeff-En: 0.000D+00 0.000D+00 0.253D+00 0.747D+00 Coeff: -0.159D-01 0.172D+00 0.364D+00 0.480D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=1.56D-03 DE=-4.47D-04 OVMax= 2.77D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.64D-06 CP: 1.00D+00 1.08D+00 5.52D-01 5.63D-01 E= -3496.07982470474 Delta-E= -0.000178730512 Rises=F Damp=F DIIS: error= 7.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07982470474 IErMin= 5 ErrMin= 7.52D-05 ErrMax= 7.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-06 BMatP= 2.45D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-02 0.607D-01 0.190D+00 0.297D+00 0.458D+00 Coeff: -0.637D-02 0.607D-01 0.190D+00 0.297D+00 0.458D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=5.07D-04 DE=-1.79D-04 OVMax= 7.68D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.35D-06 CP: 1.00D+00 1.08D+00 5.65D-01 6.14D-01 6.29D-01 E= -3496.07983162120 Delta-E= -0.000006916460 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07983162120 IErMin= 6 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 9.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-03-0.143D-03 0.417D-01 0.851D-01 0.270D+00 0.604D+00 Coeff: -0.548D-03-0.143D-03 0.417D-01 0.851D-01 0.270D+00 0.604D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=1.81D-04 DE=-6.92D-06 OVMax= 2.34D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.16D-07 CP: 1.00D+00 1.08D+00 5.68D-01 6.25D-01 7.00D-01 CP: 6.86D-01 E= -3496.07983229250 Delta-E= -0.000000671305 Rises=F Damp=F DIIS: error= 5.77D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07983229250 IErMin= 7 ErrMin= 5.77D-06 ErrMax= 5.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-03-0.773D-02 0.244D-02 0.162D-01 0.110D+00 0.369D+00 Coeff-Com: 0.509D+00 Coeff: 0.426D-03-0.773D-02 0.244D-02 0.162D-01 0.110D+00 0.369D+00 Coeff: 0.509D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=4.82D-07 MaxDP=4.38D-05 DE=-6.71D-07 OVMax= 5.78D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.85D-07 CP: 1.00D+00 1.08D+00 5.69D-01 6.28D-01 7.10D-01 CP: 7.39D-01 5.66D-01 E= -3496.07983241912 Delta-E= -0.000000126613 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07983241912 IErMin= 8 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-09 BMatP= 1.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-03-0.383D-02-0.284D-02-0.324D-03 0.268D-01 0.119D+00 Coeff-Com: 0.246D+00 0.615D+00 Coeff: 0.259D-03-0.383D-02-0.284D-02-0.324D-03 0.268D-01 0.119D+00 Coeff: 0.246D+00 0.615D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=9.45D-06 DE=-1.27D-07 OVMax= 3.09D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.08D+00 5.68D-01 6.29D-01 7.14D-01 CP: 7.52D-01 6.36D-01 7.79D-01 E= -3496.07983242486 Delta-E= -0.000000005739 Rises=F Damp=F DIIS: error= 7.85D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07983242486 IErMin= 9 ErrMin= 7.85D-07 ErrMax= 7.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 8.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.937D-04-0.117D-02-0.204D-02-0.253D-02 0.230D-03 0.184D-01 Coeff-Com: 0.759D-01 0.373D+00 0.538D+00 Coeff: 0.937D-04-0.117D-02-0.204D-02-0.253D-02 0.230D-03 0.184D-01 Coeff: 0.759D-01 0.373D+00 0.538D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=5.99D-08 MaxDP=5.89D-06 DE=-5.74D-09 OVMax= 1.89D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.94D-08 CP: 1.00D+00 1.08D+00 5.69D-01 6.29D-01 7.15D-01 CP: 7.55D-01 6.44D-01 8.58D-01 6.68D-01 E= -3496.07983242683 Delta-E= -0.000000001972 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07983242683 IErMin=10 ErrMin= 2.94D-07 ErrMax= 2.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-04-0.481D-04-0.626D-03-0.123D-02-0.355D-02-0.674D-02 Coeff-Com: 0.602D-02 0.115D+00 0.292D+00 0.599D+00 Coeff: 0.116D-04-0.481D-04-0.626D-03-0.123D-02-0.355D-02-0.674D-02 Coeff: 0.602D-02 0.115D+00 0.292D+00 0.599D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=2.37D-06 DE=-1.97D-09 OVMax= 7.68D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.48D-08 CP: 1.00D+00 1.08D+00 5.69D-01 6.29D-01 7.15D-01 CP: 7.55D-01 6.47D-01 8.76D-01 7.44D-01 6.78D-01 E= -3496.07983242660 Delta-E= 0.000000000231 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.07983242683 IErMin=11 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-11 BMatP= 2.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-05 0.127D-03-0.127D-03-0.445D-03-0.229D-02-0.676D-02 Coeff-Com: -0.616D-02 0.236D-01 0.115D+00 0.383D+00 0.495D+00 Coeff: -0.498D-05 0.127D-03-0.127D-03-0.445D-03-0.229D-02-0.676D-02 Coeff: -0.616D-02 0.236D-01 0.115D+00 0.383D+00 0.495D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=8.37D-09 MaxDP=8.23D-07 DE= 2.31D-10 OVMax= 2.62D-06 SCF Done: E(RB3LYP) = -3496.07983243 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0075 KE= 3.470069681614D+03 PE=-2.567836524969D+04 EE= 9.959631719459D+03 Leave Link 502 at Thu Oct 23 04:19:40 2014, MaxMem= 1048576000 cpu: 2194.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:19:41 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 04:19:41 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 04:20:53 2014, MaxMem= 1048576000 cpu: 573.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.23285110D+00 6.49392907D-01 3.93309248D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003243244 -0.001443619 0.000472436 2 6 0.003054905 0.000908659 0.002461324 3 6 0.000714566 -0.000522254 -0.003644726 4 6 0.000082533 0.000264036 0.000799492 5 6 0.000666789 0.002011620 -0.000942168 6 1 -0.000509411 -0.000554599 -0.000343446 7 1 0.000009524 0.000246298 -0.000487165 8 1 -0.000430207 -0.000245239 0.000243298 9 1 -0.000037218 -0.000374177 0.001747854 10 8 0.000383376 -0.000183180 -0.001306762 11 8 -0.002046715 -0.002331132 -0.000982719 12 8 -0.000328575 -0.000478871 0.001006440 13 1 -0.000706833 0.000962388 0.001077182 14 8 -0.000055510 0.000343170 -0.000067184 15 1 0.001045853 0.000239643 -0.000630291 16 6 0.002619561 0.005105378 0.002423406 17 8 -0.000762082 -0.004045755 -0.000879060 18 8 -0.005132620 0.000389019 0.001149336 19 6 0.000740107 0.000153318 0.000038546 20 1 -0.000088028 -0.000018795 -0.000015444 21 1 -0.000047586 0.000065674 -0.000198825 22 1 -0.000094565 -0.000236012 0.000082647 23 6 0.001182966 -0.003092957 0.002158143 24 6 -0.001727176 -0.005421236 0.001934781 25 6 0.000141980 0.001842602 0.000263619 26 6 -0.002190147 -0.000436532 0.002017742 27 6 -0.000217888 -0.000218141 -0.003211397 28 1 0.000851762 0.000082765 -0.000491964 29 1 -0.000732510 -0.000392602 0.000333059 30 1 0.000039895 0.000934543 -0.000853934 31 1 0.000595166 -0.000442256 0.000555873 32 1 0.001452694 -0.000496043 0.001580131 33 8 0.003799078 0.002814273 -0.003722398 34 8 -0.001653459 0.007548422 -0.002808681 35 8 0.002891216 -0.001036456 0.000351160 36 1 -0.001239659 -0.001404133 -0.003826430 37 8 -0.000482594 0.000786697 0.000378743 38 1 -0.000304154 0.001192621 0.000038719 39 6 -0.001249003 -0.001647047 0.000270370 40 8 -0.000243963 -0.000203330 -0.001551251 41 8 -0.000256748 -0.000121986 0.001708546 42 6 0.000263487 0.000353150 0.002587409 43 6 0.000619663 0.000749923 -0.000390614 44 6 0.000163649 -0.000909839 0.000387358 45 6 -0.000171379 -0.002157652 0.000282834 46 6 0.000928758 -0.001783124 0.000631887 47 1 0.000328091 0.000305761 0.000222622 48 1 0.000557616 0.000364650 -0.000054495 49 1 0.000087813 0.000979666 -0.000504288 50 1 -0.001397894 0.000708631 -0.001046027 51 1 -0.000558946 -0.000434968 -0.000241104 52 8 -0.001823686 0.000086010 0.001121949 53 8 0.000413007 -0.000661172 -0.001247941 54 8 0.001489114 0.000055807 0.000604332 55 1 -0.000435263 -0.000280461 -0.000845142 56 8 -0.002417923 0.003008789 0.000724007 57 1 0.000433318 0.000903617 0.000422794 58 6 -0.003219600 -0.000653717 -0.003062862 59 8 -0.000514029 0.001150241 0.000454173 60 8 -0.001940800 -0.001996559 0.003443847 61 6 -0.000255055 -0.000490708 -0.001172494 62 1 0.000184186 0.000048790 0.000217348 63 1 -0.000751857 -0.000747992 0.001188161 64 1 0.000038137 0.000089366 -0.000114564 65 6 0.002055935 -0.001549914 0.001417557 66 6 -0.000187589 -0.000618604 0.000803299 67 6 -0.000161873 0.000561082 0.000213712 68 6 0.000378063 -0.000440332 0.000581225 69 6 -0.000965043 0.001453460 0.000563199 70 1 0.000427494 0.000590442 0.000406044 71 1 -0.000084188 0.000079923 -0.000170152 72 1 0.000532897 -0.000406611 0.000029813 73 1 0.000221546 -0.000120810 -0.000228646 74 1 0.000106938 0.000129126 0.000063693 75 8 -0.000405225 -0.000140176 0.000156231 76 8 0.000667692 0.000334978 -0.000844564 77 1 -0.000866608 0.000007821 0.000463579 78 8 0.000691637 -0.000068310 0.000720493 79 1 -0.000800882 0.000024380 -0.000470996 80 8 0.000019626 0.002199380 -0.000807605 81 1 0.000506068 -0.000475353 -0.000343746 82 6 -0.002479250 0.004093896 -0.003008567 83 8 -0.001377775 -0.001949284 0.000411241 84 8 0.004063879 -0.001951728 -0.000706951 85 6 -0.000067800 -0.000225999 0.000289971 86 1 -0.000193120 -0.000312217 0.000024831 87 1 -0.000142542 -0.000318939 -0.000003258 88 1 -0.000176267 -0.000062390 0.000095868 89 6 0.000654163 -0.000362173 0.000312854 90 1 -0.000124692 -0.000235499 -0.000048986 91 1 -0.000155980 0.000152811 -0.000175223 92 1 0.000048306 -0.000002536 0.000000686 93 19 0.009302112 0.000380598 -0.000483793 ------------------------------------------------------------------- Cartesian Forces: Max 0.009302112 RMS 0.001531291 Leave Link 716 at Thu Oct 23 04:20:53 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018036430 RMS 0.002269763 Search for a local minimum. Step number 24 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22698D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -1.28D-03 DEPred=-3.49D-03 R= 3.69D-01 Trust test= 3.69D-01 RLast= 5.19D-01 DXMaxT set to 1.68D+00 ITU= 0 1 0 1 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00311 0.00340 0.00369 0.00442 Eigenvalues --- 0.00476 0.00504 0.00518 0.00556 0.00687 Eigenvalues --- 0.00777 0.00800 0.00921 0.01040 0.01112 Eigenvalues --- 0.01312 0.01354 0.01364 0.01416 0.01494 Eigenvalues --- 0.01497 0.01556 0.01564 0.01569 0.01574 Eigenvalues --- 0.01585 0.01605 0.01621 0.01672 0.01683 Eigenvalues --- 0.01703 0.01728 0.01775 0.01806 0.01906 Eigenvalues --- 0.02073 0.02262 0.02287 0.02329 0.02386 Eigenvalues --- 0.02488 0.02673 0.02841 0.02871 0.02984 Eigenvalues --- 0.03137 0.03201 0.03411 0.03480 0.03808 Eigenvalues --- 0.04101 0.04310 0.04331 0.04423 0.04458 Eigenvalues --- 0.04538 0.04592 0.04654 0.04708 0.04769 Eigenvalues --- 0.04820 0.04860 0.04936 0.05028 0.05062 Eigenvalues --- 0.05120 0.05256 0.05306 0.05317 0.05465 Eigenvalues --- 0.05509 0.05648 0.05715 0.05799 0.06248 Eigenvalues --- 0.06286 0.06331 0.06432 0.06553 0.06613 Eigenvalues --- 0.06693 0.06787 0.06891 0.06956 0.07058 Eigenvalues --- 0.07095 0.07138 0.07212 0.07281 0.07343 Eigenvalues --- 0.07358 0.07592 0.07996 0.08384 0.08492 Eigenvalues --- 0.08566 0.09179 0.09348 0.09637 0.10081 Eigenvalues --- 0.10155 0.10286 0.10293 0.10404 0.10491 Eigenvalues --- 0.10497 0.10773 0.10813 0.10843 0.10927 Eigenvalues --- 0.11010 0.11201 0.11774 0.12169 0.12614 Eigenvalues --- 0.13069 0.14184 0.14605 0.14949 0.15296 Eigenvalues --- 0.15561 0.15862 0.15902 0.15955 0.15981 Eigenvalues --- 0.15990 0.15992 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16014 0.16017 0.16039 Eigenvalues --- 0.16086 0.16295 0.16811 0.17064 0.17395 Eigenvalues --- 0.17589 0.17987 0.18065 0.18271 0.18352 Eigenvalues --- 0.18858 0.19137 0.19282 0.19454 0.19790 Eigenvalues --- 0.20141 0.20214 0.20592 0.20874 0.21690 Eigenvalues --- 0.22599 0.23480 0.23748 0.24504 0.24666 Eigenvalues --- 0.24815 0.24900 0.24952 0.24991 0.25016 Eigenvalues --- 0.25066 0.25276 0.25364 0.25440 0.25522 Eigenvalues --- 0.25742 0.26021 0.26203 0.26460 0.26574 Eigenvalues --- 0.26610 0.26784 0.27240 0.27794 0.28330 Eigenvalues --- 0.28606 0.28996 0.29400 0.30042 0.30444 Eigenvalues --- 0.30769 0.31074 0.31286 0.31374 0.31434 Eigenvalues --- 0.31460 0.31655 0.31686 0.31750 0.31768 Eigenvalues --- 0.31781 0.31891 0.31924 0.31938 0.31969 Eigenvalues --- 0.31987 0.32134 0.32164 0.32664 0.32924 Eigenvalues --- 0.34010 0.34025 0.34053 0.34058 0.34130 Eigenvalues --- 0.34215 0.34220 0.34234 0.34250 0.34258 Eigenvalues --- 0.34314 0.34384 0.34393 0.37444 0.39030 Eigenvalues --- 0.39348 0.39831 0.39849 0.40182 0.41058 Eigenvalues --- 0.41600 0.41854 0.42202 0.42368 0.42987 Eigenvalues --- 0.43176 0.43550 0.43830 0.43913 0.44044 Eigenvalues --- 0.44068 0.44306 0.44642 0.45277 0.45487 Eigenvalues --- 0.45683 0.45742 0.46052 0.46219 0.47584 Eigenvalues --- 0.48243 0.50997 0.51109 0.53802 0.54220 Eigenvalues --- 0.55165 0.55842 0.55907 0.57310 0.57580 Eigenvalues --- 0.57647 0.57935 0.58100 0.58215 0.58294 Eigenvalues --- 0.60281 0.66315 0.71348 0.94273 0.96477 Eigenvalues --- 0.97618 1.33243 5.68043 RFO step: Lambda=-3.26345824D-03 EMin= 1.89035427D-03 Quartic linear search produced a step of -0.34497. Iteration 1 RMS(Cart)= 0.09578043 RMS(Int)= 0.00158617 Iteration 2 RMS(Cart)= 0.00432700 RMS(Int)= 0.00006423 Iteration 3 RMS(Cart)= 0.00000638 RMS(Int)= 0.00006417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006417 ITry= 1 IFail=0 DXMaxC= 6.37D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53310 0.00134 -0.00021 0.00090 0.00073 2.53384 R2 2.58228 -0.00066 -0.00078 -0.00145 -0.00220 2.58008 R3 2.81762 0.00067 0.00015 0.00089 0.00104 2.81866 R4 6.85044 0.00577 -0.00310 0.01969 0.01660 6.86704 R5 2.88785 0.00070 0.00309 -0.00207 0.00096 2.88882 R6 2.05859 0.00093 0.00057 0.00092 0.00150 2.06009 R7 2.73104 0.00090 -0.00329 0.00105 -0.00226 2.72878 R8 2.67658 -0.00672 -0.00071 -0.00536 -0.00607 2.67051 R9 2.91276 -0.00196 -0.00076 0.00043 -0.00033 2.91243 R10 2.06720 0.00067 0.00034 0.00082 0.00115 2.06835 R11 2.68478 -0.00105 -0.00043 -0.00082 -0.00125 2.68353 R12 2.84952 0.00072 -0.00009 0.00059 0.00052 2.85005 R13 2.07251 0.00043 0.00015 0.00138 0.00153 2.07404 R14 2.70096 -0.00105 -0.00071 -0.00160 -0.00232 2.69864 R15 2.04689 0.00019 0.00008 0.00032 0.00040 2.04730 R16 2.69870 -0.00048 0.00094 -0.00016 0.00077 2.69948 R17 1.83462 0.00073 0.00053 -0.00104 -0.00051 1.83410 R18 1.83591 -0.00119 -0.00064 -0.00085 -0.00149 1.83442 R19 2.51392 -0.00230 -0.00383 -0.00345 -0.00728 2.50664 R20 2.31657 -0.00244 0.00164 -0.00483 -0.00320 2.31338 R21 6.49785 0.00127 -0.01013 0.02910 0.01897 6.51682 R22 2.73249 0.00000 0.00133 -0.00107 0.00026 2.73275 R23 4.90788 0.00311 -0.01503 0.03968 0.02464 4.93252 R24 2.05711 0.00007 -0.00002 0.00003 0.00001 2.05712 R25 2.06401 -0.00021 -0.00029 0.00008 -0.00020 2.06381 R26 2.06495 -0.00025 -0.00035 -0.00013 -0.00048 2.06447 R27 2.91485 -0.00553 -0.00600 0.00843 0.00243 2.91727 R28 2.06346 0.00082 0.00049 0.00195 0.00244 2.06590 R29 2.71764 -0.00525 0.00118 -0.00516 -0.00400 2.71365 R30 2.88959 -0.00203 0.00029 -0.00735 -0.00706 2.88253 R31 2.91306 0.00329 0.00342 0.00497 0.00840 2.92145 R32 2.07081 0.00072 0.00142 -0.00084 0.00058 2.07139 R33 2.68402 -0.00179 0.00203 -0.00910 -0.00707 2.67695 R34 2.70223 -0.00761 -0.00639 0.01456 0.00816 2.71040 R35 2.93225 0.00207 0.00092 0.00113 0.00205 2.93430 R36 2.07817 0.00044 0.00062 0.00079 0.00141 2.07958 R37 2.66693 0.00376 0.00236 -0.00224 0.00012 2.66705 R38 2.92819 -0.00310 -0.00241 -0.00543 -0.00783 2.92036 R39 2.07385 0.00049 0.00042 0.00047 0.00088 2.07473 R40 2.68212 -0.00033 -0.00006 0.00021 0.00015 2.68228 R41 2.06673 -0.00086 -0.00144 0.00050 -0.00094 2.06579 R42 2.73388 -0.00596 -0.00148 0.00225 0.00077 2.73465 R43 1.86473 -0.00194 0.00004 0.00019 0.00023 1.86496 R44 1.83522 -0.00121 -0.00055 -0.00076 -0.00131 1.83390 R45 2.50112 0.00125 0.00048 0.00054 0.00102 2.50214 R46 2.30864 0.00120 0.00088 -0.00069 0.00019 2.30883 R47 2.74185 -0.00056 -0.00021 -0.00061 -0.00083 2.74102 R48 2.90592 -0.00321 0.00172 0.00697 0.00872 2.91464 R49 2.06544 0.00025 0.00045 0.00015 0.00060 2.06605 R50 2.69850 -0.00082 0.00044 -0.00162 -0.00124 2.69727 R51 2.89713 0.00333 -0.00023 -0.00148 -0.00171 2.89542 R52 2.91672 0.00165 0.00033 -0.00369 -0.00331 2.91341 R53 2.06257 0.00016 -0.00117 0.00136 0.00019 2.06277 R54 2.70466 0.00438 0.00054 0.00290 0.00346 2.70812 R55 2.65387 0.00171 0.00087 0.00163 0.00250 2.65637 R56 2.89877 0.00147 0.00016 0.00048 0.00060 2.89937 R57 2.07148 0.00008 0.00013 0.00064 0.00077 2.07225 R58 2.68543 0.00004 0.00015 -0.00083 -0.00068 2.68475 R59 2.96548 -0.00345 -0.00234 0.00009 -0.00225 2.96323 R60 2.06266 0.00058 0.00012 0.00156 0.00168 2.06433 R61 2.71253 -0.00330 -0.00138 -0.00041 -0.00178 2.71075 R62 2.04973 0.00177 0.00257 -0.00223 0.00033 2.05007 R63 2.72280 0.00086 0.00071 0.00105 0.00177 2.72457 R64 1.84203 -0.00073 -0.00041 -0.00092 -0.00133 1.84070 R65 1.83865 0.00021 -0.00061 0.00115 0.00054 1.83918 R66 2.52629 0.00075 -0.00088 0.00058 -0.00030 2.52599 R67 2.30389 -0.00186 -0.00102 0.00099 -0.00003 2.30386 R68 2.73936 0.00052 -0.00124 0.00129 0.00005 2.73942 R69 2.06060 -0.00017 -0.00021 0.00019 -0.00002 2.06058 R70 2.05861 -0.00072 -0.00029 -0.00004 -0.00034 2.05828 R71 2.06113 -0.00012 0.00005 -0.00027 -0.00022 2.06091 R72 2.88614 0.00192 0.00396 -0.00208 0.00188 2.88801 R73 2.08093 0.00045 0.00055 0.00069 0.00124 2.08217 R74 2.70019 0.00014 0.00045 -0.00193 -0.00148 2.69872 R75 2.89889 0.00258 0.00311 -0.00170 0.00141 2.90029 R76 2.91211 -0.00046 -0.00047 0.00010 -0.00037 2.91175 R77 2.06780 0.00009 0.00001 0.00041 0.00041 2.06822 R78 2.69080 0.00035 -0.00019 -0.00010 -0.00029 2.69051 R79 2.67142 -0.00045 -0.00052 -0.00028 -0.00079 2.67063 R80 2.91938 -0.00042 0.00013 0.00049 0.00062 2.92000 R81 2.06791 0.00019 0.00021 0.00007 0.00027 2.06818 R82 2.66227 0.00013 -0.00051 0.00099 0.00048 2.66276 R83 2.90480 0.00074 0.00109 0.00199 0.00308 2.90788 R84 2.07007 0.00047 -0.00011 0.00129 0.00118 2.07125 R85 2.67123 -0.00102 -0.00106 0.00057 -0.00049 2.67074 R86 2.06794 -0.00002 -0.00051 0.00068 0.00018 2.06812 R87 1.83501 -0.00095 -0.00045 -0.00079 -0.00125 1.83376 R88 1.83955 -0.00092 -0.00049 -0.00072 -0.00121 1.83833 R89 1.83971 -0.00012 -0.00074 0.00126 0.00053 1.84023 R90 2.53580 -0.00198 -0.00157 -0.00107 -0.00264 2.53316 R91 2.29203 -0.00161 -0.00038 0.00027 -0.00011 2.29191 R92 2.71934 -0.00097 -0.00079 -0.00158 -0.00237 2.71696 R93 2.06101 -0.00001 -0.00009 0.00018 0.00009 2.06110 R94 2.06120 -0.00026 -0.00029 0.00080 0.00051 2.06171 R95 2.06737 0.00003 0.00015 -0.00013 0.00002 2.06739 R96 2.06310 0.00009 0.00013 0.00003 0.00015 2.06325 R97 2.06315 -0.00007 -0.00004 -0.00017 -0.00020 2.06294 R98 2.05663 0.00001 -0.00003 0.00005 0.00001 2.05665 A1 2.16538 -0.00192 0.00111 0.00207 0.00300 2.16838 A2 2.19083 0.00059 -0.00001 0.00347 0.00351 2.19435 A3 2.63324 0.00093 -0.00303 0.00687 0.00381 2.63705 A4 1.92437 0.00142 -0.00105 -0.00501 -0.00596 1.91841 A5 0.79204 0.00283 0.00491 -0.01126 -0.00632 0.78572 A6 1.91695 0.00214 0.00329 -0.00202 0.00128 1.91823 A7 1.96647 0.00120 0.00367 -0.00975 -0.00636 1.96010 A8 2.01538 -0.00251 -0.00385 0.01261 0.00886 2.02424 A9 1.88842 -0.00151 -0.00445 0.00276 -0.00159 1.88683 A10 1.93519 0.00091 -0.00353 0.00550 0.00188 1.93707 A11 1.73181 -0.00049 0.00461 -0.01004 -0.00530 1.72651 A12 1.90697 -0.00115 -0.00061 -0.00124 -0.00205 1.90492 A13 1.87802 0.00078 0.00037 0.00389 0.00437 1.88239 A14 1.97716 0.00007 0.00022 -0.00219 -0.00191 1.97525 A15 1.88073 0.00038 0.00254 -0.00277 -0.00020 1.88053 A16 1.94674 -0.00053 -0.00596 0.00299 -0.00288 1.94386 A17 1.87019 0.00057 0.00388 -0.00069 0.00314 1.87333 A18 1.89582 0.00062 -0.00338 0.00643 0.00293 1.89875 A19 1.88184 0.00011 0.00171 -0.00309 -0.00135 1.88049 A20 1.84650 -0.00106 -0.00108 -0.00122 -0.00227 1.84423 A21 1.91937 0.00008 0.00066 -0.00146 -0.00073 1.91864 A22 1.97412 -0.00002 0.00160 -0.00014 0.00146 1.97558 A23 1.94207 0.00026 0.00032 -0.00044 -0.00014 1.94193 A24 2.07795 0.00137 -0.00019 0.00351 0.00314 2.08110 A25 2.08264 -0.00056 0.00024 -0.00091 -0.00059 2.08205 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-0.81924 D107 -1.49439 0.00395 -0.00620 0.00712 0.00089 -1.49349 D108 0.49382 -0.00167 -0.00188 -0.00308 -0.00497 0.48885 D109 2.61319 -0.00030 -0.00169 0.00096 -0.00074 2.61245 D110 2.76900 0.00399 -0.00685 0.01085 0.00397 2.77297 D111 -1.52598 -0.00163 -0.00253 0.00065 -0.00189 -1.52787 D112 0.59338 -0.00026 -0.00235 0.00469 0.00234 0.59573 D113 0.67907 0.00401 -0.00604 0.00923 0.00317 0.68225 D114 2.66728 -0.00161 -0.00173 -0.00097 -0.00269 2.66459 D115 -1.49654 -0.00023 -0.00154 0.00307 0.00154 -1.49500 D116 -1.28581 -0.00118 0.00179 -0.01539 -0.01360 -1.29941 D117 2.82996 -0.00011 0.00238 -0.01509 -0.01271 2.81725 D118 0.77563 0.00089 0.00700 -0.01649 -0.00949 0.76614 D119 2.24369 -0.00475 0.01137 -0.03503 -0.02365 2.22004 D120 -1.94093 -0.00346 0.00923 -0.02859 -0.01941 -1.96034 D121 0.19586 -0.00069 0.01121 -0.04325 -0.03200 0.16386 D122 3.08229 -0.00030 0.01098 -0.03777 -0.02682 3.05547 D123 -0.01784 -0.00007 0.00606 -0.02423 -0.01814 -0.03598 D124 -1.04015 -0.00025 0.00057 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1.62633 D160 0.89126 -0.00096 0.00356 -0.02210 -0.01851 0.87275 D161 2.97716 -0.00020 0.00665 -0.02130 -0.01463 2.96253 D162 -1.31699 0.00185 0.00708 -0.01123 -0.00412 -1.32112 D163 2.96377 -0.00101 0.00323 -0.01903 -0.01578 2.94799 D164 -1.23352 -0.00024 0.00632 -0.01824 -0.01190 -1.24541 D165 0.75552 0.00180 0.00675 -0.00817 -0.00139 0.75412 D166 -1.23180 -0.00122 0.00256 -0.02154 -0.01896 -1.25076 D167 0.85411 -0.00045 0.00565 -0.02074 -0.01508 0.83903 D168 2.84314 0.00159 0.00608 -0.01067 -0.00458 2.83856 D169 0.78652 0.00041 -0.00491 0.02654 0.02163 0.80815 D170 2.92278 -0.00002 -0.00564 0.03109 0.02545 2.94823 D171 -1.30557 0.00065 -0.00454 0.03083 0.02631 -1.27926 D172 -2.26484 0.00358 -0.01257 0.01353 0.00103 -2.26382 D173 -0.18611 -0.00177 -0.01523 0.02073 0.00552 -0.18059 D174 1.88765 0.00037 -0.01127 0.02688 0.01562 1.90327 D175 1.95902 0.00312 -0.01434 0.01117 -0.00311 1.95591 D176 -2.24543 -0.00223 -0.01701 0.01837 0.00138 -2.24405 D177 -0.17167 -0.00009 -0.01304 0.02452 0.01148 -0.16019 D178 -0.06798 0.00358 -0.01378 0.00888 -0.00486 -0.07284 D179 2.01075 -0.00177 -0.01645 0.01609 -0.00036 2.01039 D180 -2.19868 0.00037 -0.01249 0.02223 0.00974 -2.18894 D181 1.63627 -0.00119 -0.02518 0.06363 0.03843 1.67470 D182 -0.57394 0.00001 -0.02516 0.06683 0.04165 -0.53229 D183 -2.64259 0.00040 -0.02552 0.06949 0.04401 -2.59858 D184 2.23381 -0.00161 -0.01208 -0.02132 -0.03341 2.20040 D185 -1.95790 -0.00187 -0.01246 -0.02039 -0.03284 -1.99074 D186 0.12944 -0.00140 -0.01220 -0.01870 -0.03090 0.09854 D187 0.03063 -0.00072 -0.01628 0.00633 -0.00997 0.02066 D188 3.09753 -0.00232 0.00450 -0.03638 -0.03185 3.06568 D189 -0.97012 0.00001 -0.00296 0.02650 0.02354 -0.94658 D190 1.17415 0.00104 -0.00167 0.02855 0.02688 1.20103 D191 -3.04075 0.00051 -0.00242 0.02655 0.02413 -3.01662 D192 -3.13670 -0.00047 -0.00690 0.00477 -0.00213 -3.13883 D193 1.08612 -0.00017 -0.00638 0.00411 -0.00226 1.08386 D194 -1.03764 -0.00056 -0.00696 0.00328 -0.00368 -1.04132 D195 1.05241 -0.00003 -0.00370 0.00460 0.00090 1.05331 D196 -1.00795 0.00027 -0.00319 0.00395 0.00076 -1.00719 D197 -3.13172 -0.00012 -0.00377 0.00311 -0.00065 -3.13237 D198 -1.07403 -0.00004 -0.00540 0.00686 0.00145 -1.07258 D199 -3.13439 0.00027 -0.00488 0.00620 0.00131 -3.13308 D200 1.02503 -0.00012 -0.00546 0.00537 -0.00010 1.02493 D201 1.05269 -0.00019 0.00166 0.00254 0.00419 1.05688 D202 -1.01982 0.00027 0.00314 0.00276 0.00591 -1.01391 D203 -3.08228 0.00056 0.00476 0.00216 0.00692 -3.07536 D204 3.03430 0.00077 0.01137 0.01481 0.02617 3.06047 D205 -0.10814 -0.00148 -0.01351 -0.03977 -0.05329 -0.16143 D206 -1.18831 0.00129 0.01409 0.01481 0.02891 -1.15940 D207 1.95244 -0.00096 -0.01079 -0.03977 -0.05056 1.90188 D208 0.89423 0.00108 0.01190 0.01378 0.02569 0.91992 D209 -2.24821 -0.00116 -0.01298 -0.04080 -0.05377 -2.30198 D210 2.95804 0.00002 0.00012 -0.00446 -0.00433 2.95371 D211 0.89719 0.00007 0.00064 -0.00497 -0.00433 0.89286 D212 -1.11798 -0.00007 0.00102 -0.00616 -0.00514 -1.12313 D213 0.92751 -0.00019 -0.00025 -0.00369 -0.00394 0.92357 D214 -1.13334 -0.00014 0.00027 -0.00420 -0.00393 -1.13728 D215 3.13467 -0.00027 0.00065 -0.00540 -0.00475 3.12992 D216 -1.21476 -0.00025 -0.00113 -0.00431 -0.00544 -1.22020 D217 3.00758 -0.00021 -0.00062 -0.00482 -0.00543 3.00214 D218 0.99240 -0.00034 -0.00023 -0.00602 -0.00625 0.98615 D219 -1.01885 -0.00026 -0.00093 -0.00148 -0.00240 -1.02125 D220 -3.11013 -0.00023 0.00001 -0.00162 -0.00161 -3.11174 D221 1.06656 0.00003 0.00017 -0.00007 0.00010 1.06667 D222 -2.82892 0.00041 0.00176 0.00231 0.00407 -2.82485 D223 -0.72842 0.00007 -0.00003 0.00328 0.00325 -0.72518 D224 1.30816 -0.00007 0.00062 0.00148 0.00210 1.31025 D225 -0.88621 -0.00022 -0.00118 0.00860 0.00742 -0.87880 D226 1.18855 -0.00014 -0.00122 0.01024 0.00902 1.19757 D227 -3.04823 -0.00010 -0.00063 0.01124 0.01061 -3.03762 D228 1.16735 -0.00021 -0.00268 0.01076 0.00808 1.17543 D229 -3.04107 -0.00013 -0.00272 0.01240 0.00969 -3.03139 D230 -0.99467 -0.00009 -0.00213 0.01340 0.01127 -0.98339 D231 -3.06052 -0.00019 -0.00200 0.00943 0.00743 -3.05309 D232 -0.98575 -0.00011 -0.00204 0.01108 0.00904 -0.97672 D233 1.06065 -0.00007 -0.00145 0.01207 0.01063 1.07128 D234 -0.92245 0.00011 -0.00171 0.00064 -0.00107 -0.92352 D235 1.25384 -0.00016 -0.00119 0.00086 -0.00033 1.25351 D236 -2.95303 -0.00011 -0.00043 -0.00128 -0.00171 -2.95474 D237 -1.13539 -0.00018 0.00171 -0.01053 -0.00882 -1.14421 D238 0.93401 0.00037 0.00337 -0.00963 -0.00626 0.92775 D239 3.06168 0.00002 0.00285 -0.01101 -0.00815 3.05353 D240 3.07561 -0.00040 0.00108 -0.01113 -0.01005 3.06557 D241 -1.13817 0.00015 0.00274 -0.01023 -0.00749 -1.14566 D242 0.98950 -0.00020 0.00222 -0.01160 -0.00938 0.98012 D243 1.05434 -0.00136 -0.00087 -0.01511 -0.01598 1.03836 D244 3.12375 -0.00080 0.00079 -0.01421 -0.01342 3.11032 D245 -1.03177 -0.00115 0.00027 -0.01559 -0.01532 -1.04708 D246 1.26666 0.00036 -0.02653 0.08715 0.06063 1.32729 D247 -0.88584 0.00043 -0.02469 0.08721 0.06252 -0.82333 D248 -2.94087 0.00006 -0.02589 0.08533 0.05944 -2.88143 D249 0.07625 -0.00054 -0.01335 -0.01075 -0.02405 0.05220 D250 -3.06451 0.00168 0.01084 0.04330 0.05408 -3.01043 D251 2.82982 -0.00019 0.00721 -0.02612 -0.01891 2.81091 D252 -1.37648 -0.00017 0.00745 -0.02638 -0.01893 -1.39541 D253 0.76492 -0.00012 0.00773 -0.02781 -0.02008 0.74484 Item Value Threshold Converged? Maximum Force 0.018036 0.000450 NO RMS Force 0.002270 0.000300 NO Maximum Displacement 0.636895 0.001800 NO RMS Displacement 0.096271 0.001200 NO Predicted change in Energy=-2.549807D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:20:53 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.757050 0.804350 0.995322 2 6 0 -5.630723 -0.937216 -0.280358 3 6 0 -6.581603 -0.530475 -1.406101 4 6 0 -7.989490 -0.304034 -0.821419 5 6 0 -7.895554 0.706999 0.293746 6 1 0 -6.643480 -1.365374 -2.111151 7 1 0 -8.627235 0.084360 -1.625789 8 1 0 -8.694967 1.414124 0.479837 9 1 0 -5.887619 -1.933201 0.080822 10 8 0 -5.684798 -0.026222 0.838716 11 8 0 -4.251004 -0.844784 -0.571725 12 8 0 -6.134216 0.604631 -2.132704 13 1 0 -5.567921 1.153427 -1.566903 14 8 0 -8.435152 -1.587312 -0.381031 15 1 0 -9.309950 -1.490612 0.028485 16 6 0 -6.432480 1.872008 1.985041 17 8 0 -7.486837 2.589429 2.349909 18 8 0 -5.290777 2.085314 2.371879 19 6 0 -7.237037 3.675447 3.271539 20 1 0 -8.214110 4.116757 3.460173 21 1 0 -6.798634 3.289759 4.194455 22 1 0 -6.561862 4.404851 2.818107 23 6 0 -2.479813 -0.306028 -2.008550 24 6 0 -1.358008 -1.619523 -0.305668 25 6 0 -1.705895 -2.771106 -1.276670 26 6 0 -3.163118 -2.687044 -1.806307 27 6 0 -3.697864 -1.237302 -1.828937 28 1 0 -1.864179 -0.652915 -2.842700 29 1 0 -1.610111 -3.705362 -0.703072 30 1 0 -3.114127 -3.044862 -2.843104 31 1 0 -4.424104 -1.101030 -2.634556 32 1 0 -1.888716 -1.789795 0.638190 33 8 0 -1.744878 -0.340290 -0.775347 34 8 0 0.029594 -1.640544 0.056661 35 8 0 -0.853621 -2.772577 -2.401624 36 1 0 0.034891 -3.075316 -2.096903 37 8 0 -4.082434 -3.449083 -1.038938 38 1 0 -3.949930 -4.388394 -1.243711 39 6 0 -2.905610 1.136166 -2.264546 40 8 0 -2.777681 1.435993 -3.547869 41 8 0 -3.355407 1.892350 -1.416835 42 6 0 1.735649 0.062676 0.318655 43 6 0 3.783007 -1.195926 0.152637 44 6 0 3.390466 -1.296839 -1.334844 45 6 0 1.918999 -1.684078 -1.531945 46 6 0 0.941298 -0.796940 -0.685809 47 1 0 2.224676 0.865234 -0.239974 48 1 0 4.020297 -2.070923 -1.789388 49 1 0 1.700048 -1.547149 -2.593379 50 1 0 0.379871 -0.128912 -1.330352 51 1 0 4.061131 -2.174578 0.548126 52 8 0 2.708341 -0.741871 0.984878 53 8 0 4.869351 -0.307596 0.234436 54 8 0 3.556605 -0.049464 -1.994290 55 1 0 4.431038 0.281568 -1.721205 56 8 0 1.714627 -3.079932 -1.272104 57 1 0 1.410513 -3.162821 -0.351307 58 6 0 0.762236 0.755168 1.278098 59 8 0 0.501972 0.336930 2.520711 60 8 0 0.122574 1.690169 0.827621 61 6 0 1.094519 -0.806634 3.185989 62 1 0 0.967642 -1.706701 2.583679 63 1 0 2.149101 -0.636004 3.398318 64 1 0 0.535581 -0.889786 4.118755 65 6 0 7.254957 -0.596967 0.473925 66 6 0 7.567079 1.743135 0.772741 67 6 0 6.261378 1.893623 1.576889 68 6 0 5.876845 0.553877 2.243859 69 6 0 5.908937 -0.573765 1.197320 70 1 0 8.035026 -0.804146 1.224004 71 1 0 5.468385 2.166776 0.873795 72 1 0 6.607879 0.330803 3.029457 73 1 0 5.725423 -1.538483 1.680388 74 1 0 7.736668 2.627733 0.151004 75 8 0 7.512315 0.661095 -0.150986 76 8 0 8.601917 1.576715 1.720713 77 1 0 9.453500 1.764083 1.294867 78 8 0 6.368326 2.964720 2.486170 79 1 0 7.177321 2.812043 3.004403 80 8 0 4.617406 0.600511 2.883425 81 1 0 3.944954 0.557232 2.180403 82 6 0 7.309167 -1.706423 -0.585171 83 8 0 8.387085 -1.803649 -1.376092 84 8 0 6.434452 -2.542986 -0.662562 85 6 0 9.545406 -0.960252 -1.257286 86 1 0 10.339032 -1.496845 -1.778656 87 1 0 9.364268 0.005484 -1.731464 88 1 0 9.833257 -0.813489 -0.212072 89 6 0 -3.249431 2.742466 -3.965589 90 1 0 -4.315142 2.839586 -3.749005 91 1 0 -2.688812 3.520834 -3.444462 92 1 0 -3.065185 2.778223 -5.037615 93 19 0 -3.149535 1.207056 1.164909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1096320 0.0222204 0.0204166 Leave Link 202 at Thu Oct 23 04:20:53 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8754.7471975987 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:20:53 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.99D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 743 743 749 755 768 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:20:57 2014, MaxMem= 1048576000 cpu: 22.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:20:57 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.014117 0.009582 0.006579 Rot= 0.999999 0.001698 0.000111 -0.000043 Ang= 0.20 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.86095063122 Leave Link 401 at Thu Oct 23 04:21:15 2014, MaxMem= 1048576000 cpu: 141.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.04269236514 DIIS: error= 2.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.04269236514 IErMin= 1 ErrMin= 2.91D-03 ErrMax= 2.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-02 BMatP= 2.08D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.91D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.875 Goal= None Shift= 0.000 GapD= 0.875 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.86D-04 MaxDP=1.80D-02 OVMax= 2.28D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.86D-04 CP: 1.00D+00 E= -3496.08161783256 Delta-E= -0.038925467419 Rises=F Damp=F DIIS: error= 3.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.08161783256 IErMin= 2 ErrMin= 3.72D-04 ErrMax= 3.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-04 BMatP= 2.08D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.72D-03 Coeff-Com: -0.552D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.550D-01 0.105D+01 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=5.61D-05 MaxDP=2.89D-03 DE=-3.89D-02 OVMax= 5.25D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.23D-05 CP: 9.99D-01 1.07D+00 E= -3496.08172181508 Delta-E= -0.000103982527 Rises=F Damp=F DIIS: error= 3.39D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.08172181508 IErMin= 3 ErrMin= 3.39D-04 ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-04 BMatP= 4.44D-04 IDIUse=3 WtCom= 3.52D-01 WtEn= 6.48D-01 Coeff-Com: -0.471D-01 0.617D+00 0.430D+00 Coeff-En: 0.000D+00 0.429D+00 0.571D+00 Coeff: -0.166D-01 0.495D+00 0.521D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=3.84D-05 MaxDP=2.76D-03 DE=-1.04D-04 OVMax= 3.02D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.79D-05 CP: 9.99D-01 1.09D+00 3.58D-01 E= -3496.08213156884 Delta-E= -0.000409753753 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.08213156884 IErMin= 4 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 4.44D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.137D-01 0.144D+00 0.327D+00 0.543D+00 Coeff-En: 0.000D+00 0.000D+00 0.195D+00 0.805D+00 Coeff: -0.137D-01 0.144D+00 0.327D+00 0.543D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=1.36D-03 DE=-4.10D-04 OVMax= 1.46D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.27D-06 CP: 9.99D-01 1.09D+00 5.40D-01 6.70D-01 E= -3496.08223423903 Delta-E= -0.000102670188 Rises=F Damp=F DIIS: error= 6.09D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.08223423903 IErMin= 5 ErrMin= 6.09D-05 ErrMax= 6.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-06 BMatP= 1.42D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-02 0.484D-01 0.176D+00 0.340D+00 0.441D+00 Coeff: -0.541D-02 0.484D-01 0.176D+00 0.340D+00 0.441D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=4.19D-04 DE=-1.03D-04 OVMax= 6.26D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 9.99D-01 1.09D+00 5.49D-01 7.19D-01 5.77D-01 E= -3496.08223874345 Delta-E= -0.000004504422 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.08223874345 IErMin= 6 ErrMin= 2.18D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-07 BMatP= 6.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-05-0.633D-02 0.313D-01 0.830D-01 0.268D+00 0.624D+00 Coeff: -0.477D-05-0.633D-02 0.313D-01 0.830D-01 0.268D+00 0.624D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.26D-04 DE=-4.50D-06 OVMax= 1.92D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.90D-07 CP: 9.99D-01 1.09D+00 5.52D-01 7.32D-01 6.54D-01 CP: 6.97D-01 E= -3496.08223925485 Delta-E= -0.000000511398 Rises=F Damp=F DIIS: error= 5.81D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.08223925485 IErMin= 7 ErrMin= 5.81D-06 ErrMax= 5.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-08 BMatP= 6.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-03-0.869D-02 0.606D-04 0.129D-01 0.109D+00 0.356D+00 Coeff-Com: 0.531D+00 Coeff: 0.526D-03-0.869D-02 0.606D-04 0.129D-01 0.109D+00 0.356D+00 Coeff: 0.531D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=3.07D-05 DE=-5.11D-07 OVMax= 3.91D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.37D-07 CP: 9.99D-01 1.09D+00 5.52D-01 7.35D-01 6.73D-01 CP: 7.58D-01 6.70D-01 E= -3496.08223931807 Delta-E= -0.000000063228 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.08223931807 IErMin= 8 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-09 BMatP= 7.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-03-0.371D-02-0.337D-02-0.256D-02 0.264D-01 0.113D+00 Coeff-Com: 0.264D+00 0.606D+00 Coeff: 0.265D-03-0.371D-02-0.337D-02-0.256D-02 0.264D-01 0.113D+00 Coeff: 0.264D+00 0.606D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.03D-05 DE=-6.32D-08 OVMax= 1.74D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.55D-08 CP: 9.99D-01 1.09D+00 5.53D-01 7.36D-01 6.77D-01 CP: 7.73D-01 7.23D-01 8.39D-01 E= -3496.08223932227 Delta-E= -0.000000004198 Rises=F Damp=F DIIS: error= 5.56D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.08223932227 IErMin= 9 ErrMin= 5.56D-07 ErrMax= 5.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 5.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.656D-04-0.663D-03-0.205D-02-0.389D-02-0.331D-02 0.567D-02 Coeff-Com: 0.680D-01 0.369D+00 0.567D+00 Coeff: 0.656D-04-0.663D-03-0.205D-02-0.389D-02-0.331D-02 0.567D-02 Coeff: 0.680D-01 0.369D+00 0.567D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=4.92D-08 MaxDP=5.50D-06 DE=-4.20D-09 OVMax= 1.03D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.42D-08 CP: 9.99D-01 1.09D+00 5.53D-01 7.36D-01 6.78D-01 CP: 7.76D-01 7.40D-01 9.06D-01 6.96D-01 E= -3496.08223932322 Delta-E= -0.000000000946 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.08223932322 IErMin=10 ErrMin= 2.41D-07 ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-05 0.992D-04-0.740D-03-0.188D-02-0.505D-02-0.105D-01 Coeff-Com: 0.661D-02 0.135D+00 0.332D+00 0.544D+00 Coeff: 0.431D-05 0.992D-04-0.740D-03-0.188D-02-0.505D-02-0.105D-01 Coeff: 0.661D-02 0.135D+00 0.332D+00 0.544D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=2.19D-06 DE=-9.46D-10 OVMax= 3.51D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 9.99D-01 1.09D+00 5.53D-01 7.36D-01 6.78D-01 CP: 7.76D-01 7.44D-01 9.24D-01 7.63D-01 6.89D-01 E= -3496.08223932315 Delta-E= 0.000000000073 Rises=F Damp=F DIIS: error= 9.68D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.08223932322 IErMin=11 ErrMin= 9.68D-08 ErrMax= 9.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-11 BMatP= 1.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-05 0.150D-03-0.182D-03-0.629D-03-0.263D-02-0.711D-02 Coeff-Com: -0.502D-02 0.335D-01 0.128D+00 0.337D+00 0.517D+00 Coeff: -0.609D-05 0.150D-03-0.182D-03-0.629D-03-0.263D-02-0.711D-02 Coeff: -0.502D-02 0.335D-01 0.128D+00 0.337D+00 0.517D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=6.06D-09 MaxDP=6.09D-07 DE= 7.28D-11 OVMax= 1.18D-06 SCF Done: E(RB3LYP) = -3496.08223932 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0075 KE= 3.470083250534D+03 PE=-2.568250877353D+04 EE= 9.961596086076D+03 Leave Link 502 at Thu Oct 23 04:25:51 2014, MaxMem= 1048576000 cpu: 2204.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:25:52 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 04:25:52 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 04:27:04 2014, MaxMem= 1048576000 cpu: 571.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.40543616D+00 5.40539354D-01 2.48986322D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003404964 -0.002062792 0.001616017 2 6 0.002553350 0.000283368 0.003191741 3 6 0.000718518 -0.000450481 -0.003134748 4 6 0.000494205 -0.000136463 0.000839631 5 6 0.001020902 0.002667468 -0.001475352 6 1 -0.000481758 -0.000082182 -0.000108021 7 1 0.000237652 0.000229439 -0.000117821 8 1 -0.000252896 -0.000238420 0.000234782 9 1 -0.000088221 -0.000547029 0.000921214 10 8 0.000002633 0.000680785 -0.001602141 11 8 -0.001284605 -0.002362748 -0.003090176 12 8 0.000499794 -0.000700594 0.000229994 13 1 -0.000520799 0.001145687 0.000948949 14 8 -0.000264608 -0.000058163 0.000031764 15 1 0.000298731 -0.000079586 -0.000197736 16 6 0.001468543 0.002590816 0.000606305 17 8 -0.002439341 -0.001511443 0.000549268 18 8 -0.002453795 0.000415987 0.001353148 19 6 -0.000088692 0.000534842 0.000235410 20 1 -0.000011766 0.000089105 0.000085005 21 1 -0.000082048 0.000106445 -0.000161376 22 1 -0.000042583 -0.000117568 0.000075753 23 6 -0.000176248 -0.002530637 0.000856031 24 6 -0.002144803 -0.006937362 0.002776943 25 6 0.000362655 0.000308951 0.001499563 26 6 -0.003147814 -0.000789950 0.002407384 27 6 0.000455814 -0.000070034 -0.002266050 28 1 0.000136611 0.000011822 0.000282938 29 1 0.000125943 0.000135223 0.000139572 30 1 0.000151441 0.000495871 -0.000288008 31 1 0.000695657 -0.000056453 0.000428257 32 1 0.001022087 -0.000917810 0.000825183 33 8 0.004326203 0.004368003 -0.004375679 34 8 -0.003881248 0.010045852 -0.002967198 35 8 0.004707691 -0.000897473 0.000746155 36 1 -0.001246485 0.000267800 -0.002621625 37 8 0.000186832 0.000898031 0.000110904 38 1 -0.000175593 0.000487599 -0.000028467 39 6 -0.000221187 -0.000894104 0.000776565 40 8 -0.000674587 0.000180535 -0.000576206 41 8 -0.000304489 0.000334169 -0.000070846 42 6 0.001026421 -0.001456362 0.001916948 43 6 0.001116422 -0.000747797 0.000356012 44 6 -0.000145231 0.000057812 -0.000275510 45 6 -0.000390864 -0.002990235 0.000321104 46 6 0.001982310 -0.002133133 0.000597371 47 1 -0.000112439 -0.000012347 -0.000438057 48 1 0.000092315 -0.000078056 0.000214713 49 1 0.000219602 0.000620124 -0.000059878 50 1 -0.000893813 0.000932229 -0.000664496 51 1 0.000024356 -0.000074586 -0.000060995 52 8 -0.000231687 0.000188639 0.000473774 53 8 -0.000180969 -0.000499631 -0.000743027 54 8 0.000145627 0.000504610 0.000283643 55 1 -0.000385875 0.000050320 -0.000259890 56 8 -0.000945699 0.001860774 -0.000773260 57 1 0.000373652 0.000665176 -0.000139118 58 6 -0.004436351 -0.001370563 -0.004017260 59 8 0.000209851 0.000790698 0.000980761 60 8 -0.002384306 -0.001526136 0.002895525 61 6 -0.000025031 -0.000505828 -0.000486168 62 1 0.000159653 0.000364868 0.000127225 63 1 0.000341174 0.000740513 -0.000199350 64 1 -0.000246766 -0.000051599 -0.000059827 65 6 -0.000460269 0.000105775 -0.000454121 66 6 -0.000203419 0.000407538 0.000197733 67 6 0.000194218 0.000162150 -0.000019100 68 6 -0.000981079 -0.000159347 -0.000021884 69 6 -0.000694354 0.000660044 0.000664393 70 1 0.000017540 -0.000179759 -0.000244614 71 1 -0.000055044 0.000052323 0.000007748 72 1 0.000163073 -0.000405026 -0.000109598 73 1 0.000055695 0.000078802 0.000025065 74 1 0.000111814 0.000044785 0.000067209 75 8 -0.000557325 0.000658373 0.000269750 76 8 0.000375031 -0.000174926 -0.000290609 77 1 -0.000328761 0.000178114 0.000246304 78 8 0.000157380 -0.000095175 0.000179142 79 1 -0.000296352 -0.000057307 -0.000252750 80 8 -0.000078692 0.000449831 -0.000151070 81 1 0.000108145 -0.000184292 0.000559336 82 6 0.002118846 -0.002615305 0.003979770 83 8 -0.001196247 -0.000255167 -0.001248131 84 8 0.000254218 0.001149272 -0.002159755 85 6 0.000115091 0.000403441 -0.000429222 86 1 -0.000086756 -0.000099197 0.000001634 87 1 0.000280832 -0.000261697 0.000077844 88 1 0.000043986 -0.000077200 -0.000230813 89 6 0.000502165 -0.000194042 0.000169836 90 1 -0.000142794 -0.000346351 -0.000115471 91 1 -0.000031208 0.000091650 -0.000112056 92 1 -0.000027614 0.000239668 -0.000011098 93 19 0.009252792 0.000257033 0.000727258 ------------------------------------------------------------------- Cartesian Forces: Max 0.010045852 RMS 0.001519875 Leave Link 716 at Thu Oct 23 04:27:04 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012361126 RMS 0.002044036 Search for a local minimum. Step number 25 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20440D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 DE= -2.41D-03 DEPred=-2.55D-03 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 4.47D-01 DXNew= 2.8181D+00 1.3421D+00 Trust test= 9.44D-01 RLast= 4.47D-01 DXMaxT set to 1.68D+00 ITU= 1 0 1 0 1 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00312 0.00338 0.00368 0.00429 Eigenvalues --- 0.00490 0.00493 0.00522 0.00559 0.00683 Eigenvalues --- 0.00743 0.00788 0.00951 0.01091 0.01211 Eigenvalues --- 0.01344 0.01362 0.01377 0.01419 0.01492 Eigenvalues --- 0.01498 0.01552 0.01560 0.01570 0.01575 Eigenvalues --- 0.01586 0.01605 0.01638 0.01671 0.01698 Eigenvalues --- 0.01716 0.01728 0.01751 0.01816 0.01940 Eigenvalues --- 0.02063 0.02265 0.02279 0.02329 0.02481 Eigenvalues --- 0.02493 0.02767 0.02844 0.02872 0.03035 Eigenvalues --- 0.03145 0.03211 0.03434 0.03517 0.03820 Eigenvalues --- 0.04114 0.04310 0.04338 0.04394 0.04453 Eigenvalues --- 0.04527 0.04601 0.04660 0.04765 0.04786 Eigenvalues --- 0.04817 0.04864 0.04936 0.05014 0.05069 Eigenvalues --- 0.05125 0.05250 0.05306 0.05318 0.05471 Eigenvalues --- 0.05507 0.05617 0.05715 0.05771 0.06268 Eigenvalues --- 0.06282 0.06345 0.06486 0.06559 0.06632 Eigenvalues --- 0.06690 0.06783 0.06911 0.06972 0.07048 Eigenvalues --- 0.07106 0.07154 0.07226 0.07305 0.07323 Eigenvalues --- 0.07378 0.07691 0.07948 0.08334 0.08493 Eigenvalues --- 0.08605 0.09182 0.09327 0.09495 0.10153 Eigenvalues --- 0.10164 0.10266 0.10296 0.10351 0.10400 Eigenvalues --- 0.10517 0.10778 0.10819 0.10850 0.10925 Eigenvalues --- 0.10976 0.11190 0.11712 0.12178 0.12652 Eigenvalues --- 0.13103 0.14218 0.14494 0.14694 0.14934 Eigenvalues --- 0.15452 0.15861 0.15890 0.15947 0.15972 Eigenvalues --- 0.15987 0.15993 0.15993 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16013 0.16020 0.16038 Eigenvalues --- 0.16083 0.16253 0.16805 0.17053 0.17410 Eigenvalues --- 0.17605 0.17727 0.18011 0.18119 0.18346 Eigenvalues --- 0.18836 0.19174 0.19305 0.19499 0.19936 Eigenvalues --- 0.20188 0.20195 0.20815 0.20846 0.21429 Eigenvalues --- 0.22499 0.23474 0.23707 0.24552 0.24623 Eigenvalues --- 0.24763 0.24866 0.24955 0.24974 0.25014 Eigenvalues --- 0.25078 0.25142 0.25333 0.25455 0.25517 Eigenvalues --- 0.25928 0.26024 0.26203 0.26268 0.26543 Eigenvalues --- 0.26617 0.26787 0.27374 0.27588 0.28008 Eigenvalues --- 0.28345 0.28976 0.29459 0.29786 0.30289 Eigenvalues --- 0.30685 0.30955 0.31280 0.31374 0.31438 Eigenvalues --- 0.31457 0.31657 0.31683 0.31750 0.31759 Eigenvalues --- 0.31789 0.31823 0.31923 0.31940 0.31943 Eigenvalues --- 0.31974 0.32157 0.32174 0.32434 0.32976 Eigenvalues --- 0.34013 0.34025 0.34057 0.34069 0.34131 Eigenvalues --- 0.34212 0.34218 0.34237 0.34250 0.34272 Eigenvalues --- 0.34314 0.34384 0.34393 0.37506 0.38973 Eigenvalues --- 0.39278 0.39660 0.39885 0.40183 0.41028 Eigenvalues --- 0.41586 0.41805 0.42146 0.42350 0.42731 Eigenvalues --- 0.43173 0.43620 0.43843 0.43918 0.44047 Eigenvalues --- 0.44073 0.44290 0.44508 0.44825 0.45561 Eigenvalues --- 0.45723 0.45742 0.46053 0.46241 0.47604 Eigenvalues --- 0.48345 0.50847 0.51222 0.53689 0.54206 Eigenvalues --- 0.55132 0.55864 0.56343 0.57381 0.57581 Eigenvalues --- 0.57705 0.58031 0.58113 0.58220 0.58300 Eigenvalues --- 0.61017 0.65985 0.72155 0.94267 0.96470 Eigenvalues --- 0.97513 1.33604 5.15653 RFO step: Lambda=-4.31413654D-03 EMin= 1.84403842D-03 Quartic linear search produced a step of 0.16080. Iteration 1 RMS(Cart)= 0.08196344 RMS(Int)= 0.00126686 Iteration 2 RMS(Cart)= 0.00384539 RMS(Int)= 0.00021800 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00021799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021799 ITry= 1 IFail=0 DXMaxC= 3.72D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53384 0.00107 0.00012 0.00093 0.00116 2.53500 R2 2.58008 0.00031 -0.00035 -0.00222 -0.00254 2.57754 R3 2.81866 0.00137 0.00017 0.00182 0.00202 2.82068 R4 6.86704 0.00580 0.00267 0.03839 0.04105 6.90809 R5 2.88882 -0.00002 0.00015 0.00403 0.00403 2.89284 R6 2.06009 0.00083 0.00024 0.00289 0.00313 2.06322 R7 2.72878 0.00332 -0.00036 -0.00149 -0.00195 2.72683 R8 2.67051 -0.00546 -0.00098 -0.01112 -0.01209 2.65842 R9 2.91243 -0.00181 -0.00005 -0.00493 -0.00496 2.90747 R10 2.06835 0.00016 0.00019 0.00006 0.00024 2.06859 R11 2.68353 -0.00026 -0.00020 -0.00012 -0.00032 2.68320 R12 2.85005 0.00067 0.00008 0.00006 0.00024 2.85029 R13 2.07404 0.00003 0.00025 0.00019 0.00043 2.07447 R14 2.69864 0.00007 -0.00037 -0.00086 -0.00123 2.69742 R15 2.04730 0.00007 0.00006 -0.00004 0.00002 2.04732 R16 2.69948 -0.00024 0.00012 0.00162 0.00174 2.70122 R17 1.83410 0.00090 -0.00008 0.00230 0.00222 1.83632 R18 1.83442 -0.00036 -0.00024 -0.00086 -0.00110 1.83332 R19 2.50664 0.00185 -0.00117 -0.00206 -0.00323 2.50342 R20 2.31338 -0.00039 -0.00051 0.01272 0.01221 2.32559 R21 6.51682 0.00198 0.00305 0.04315 0.04617 6.56299 R22 2.73275 0.00057 0.00004 0.00295 0.00300 2.73575 R23 4.93252 0.00221 0.00396 0.02826 0.03225 4.96477 R24 2.05712 0.00006 0.00000 -0.00025 -0.00025 2.05687 R25 2.06381 -0.00021 -0.00003 -0.00076 -0.00079 2.06302 R26 2.06447 -0.00014 -0.00008 -0.00059 -0.00067 2.06380 R27 2.91727 -0.00508 0.00039 -0.00695 -0.00657 2.91071 R28 2.06590 -0.00014 0.00039 0.00053 0.00092 2.06682 R29 2.71365 -0.00533 -0.00064 -0.00605 -0.00666 2.70698 R30 2.88253 -0.00032 -0.00114 -0.00822 -0.00936 2.87318 R31 2.92145 -0.00071 0.00135 0.00723 0.00855 2.93000 R32 2.07139 0.00036 0.00009 0.00053 0.00062 2.07202 R33 2.67695 -0.00027 -0.00114 -0.00445 -0.00559 2.67136 R34 2.71040 -0.00987 0.00131 -0.00458 -0.00327 2.70713 R35 2.93430 0.00256 0.00033 0.00804 0.00837 2.94268 R36 2.07958 -0.00003 0.00023 0.00036 0.00058 2.08016 R37 2.66705 0.00358 0.00002 0.00947 0.00949 2.67655 R38 2.92036 -0.00036 -0.00126 -0.01366 -0.01490 2.90545 R39 2.07473 0.00012 0.00014 -0.00020 -0.00006 2.07467 R40 2.68228 -0.00070 0.00002 -0.00109 -0.00107 2.68121 R41 2.06579 -0.00079 -0.00015 -0.00603 -0.00618 2.05961 R42 2.73465 -0.00668 0.00012 -0.00733 -0.00721 2.72744 R43 1.86496 -0.00201 0.00004 -0.00153 -0.00149 1.86346 R44 1.83390 -0.00049 -0.00021 -0.00076 -0.00097 1.83293 R45 2.50214 0.00058 0.00016 0.00149 0.00165 2.50380 R46 2.30883 0.00027 0.00003 0.00058 0.00061 2.30944 R47 2.74102 -0.00027 -0.00013 -0.00011 -0.00024 2.74078 R48 2.91464 -0.00632 0.00140 -0.00116 0.00028 2.91492 R49 2.06605 0.00016 0.00010 0.00004 0.00013 2.06618 R50 2.69727 -0.00057 -0.00020 -0.00124 -0.00148 2.69579 R51 2.89542 0.00288 -0.00028 -0.00132 -0.00159 2.89383 R52 2.91341 0.00225 -0.00053 -0.00244 -0.00297 2.91044 R53 2.06277 0.00005 0.00003 -0.00276 -0.00272 2.06004 R54 2.70812 0.00103 0.00056 0.00561 0.00615 2.71427 R55 2.65637 -0.00131 0.00040 0.00006 0.00046 2.65683 R56 2.89937 0.00095 0.00010 0.00034 0.00041 2.89978 R57 2.07225 0.00002 0.00012 -0.00054 -0.00041 2.07184 R58 2.68475 0.00045 -0.00011 0.00096 0.00085 2.68560 R59 2.96323 -0.00136 -0.00036 -0.00450 -0.00483 2.95841 R60 2.06433 0.00009 0.00027 0.00091 0.00118 2.06552 R61 2.71075 -0.00254 -0.00029 -0.00640 -0.00668 2.70406 R62 2.05007 0.00143 0.00005 0.00410 0.00416 2.05423 R63 2.72457 -0.00022 0.00028 0.00210 0.00239 2.72696 R64 1.84070 -0.00040 -0.00021 -0.00088 -0.00110 1.83961 R65 1.83918 -0.00030 0.00009 0.00117 0.00126 1.84044 R66 2.52599 -0.00017 -0.00005 -0.00035 -0.00040 2.52559 R67 2.30386 -0.00099 -0.00001 -0.00174 -0.00174 2.30211 R68 2.73942 -0.00063 0.00001 0.00001 0.00001 2.73943 R69 2.06058 -0.00039 0.00000 -0.00187 -0.00188 2.05870 R70 2.05828 0.00041 -0.00005 0.00037 0.00032 2.05860 R71 2.06091 0.00008 -0.00003 0.00020 0.00017 2.06108 R72 2.88801 0.00067 0.00030 0.00552 0.00582 2.89383 R73 2.08217 -0.00012 0.00020 -0.00054 -0.00034 2.08183 R74 2.69872 0.00083 -0.00024 0.00156 0.00132 2.70004 R75 2.90029 0.00133 0.00023 0.00750 0.00772 2.90802 R76 2.91175 -0.00012 -0.00006 -0.00232 -0.00238 2.90936 R77 2.06822 0.00002 0.00007 -0.00073 -0.00066 2.06756 R78 2.69051 0.00044 -0.00005 0.00275 0.00271 2.69322 R79 2.67063 0.00000 -0.00013 -0.00016 -0.00029 2.67034 R80 2.92000 -0.00006 0.00010 -0.00106 -0.00097 2.91903 R81 2.06818 0.00005 0.00004 -0.00080 -0.00075 2.06743 R82 2.66276 -0.00017 0.00008 0.00018 0.00026 2.66302 R83 2.90788 0.00003 0.00050 0.00122 0.00172 2.90959 R84 2.07125 0.00011 0.00019 0.00010 0.00029 2.07154 R85 2.67074 0.00017 -0.00008 -0.00013 -0.00021 2.67053 R86 2.06812 -0.00007 0.00003 -0.00164 -0.00161 2.06651 R87 1.83376 -0.00036 -0.00020 -0.00054 -0.00074 1.83302 R88 1.83833 -0.00037 -0.00020 -0.00060 -0.00080 1.83754 R89 1.84023 -0.00047 0.00008 0.00082 0.00091 1.84114 R90 2.53316 0.00043 -0.00042 -0.00166 -0.00208 2.53107 R91 2.29191 -0.00084 -0.00002 -0.00078 -0.00080 2.29112 R92 2.71696 0.00022 -0.00038 0.00022 -0.00016 2.71680 R93 2.06110 -0.00001 0.00001 -0.00009 -0.00007 2.06103 R94 2.06171 -0.00031 0.00008 -0.00099 -0.00091 2.06080 R95 2.06739 -0.00022 0.00000 -0.00080 -0.00080 2.06659 R96 2.06325 0.00009 0.00002 0.00035 0.00037 2.06362 R97 2.06294 -0.00001 -0.00003 -0.00034 -0.00038 2.06256 R98 2.05665 0.00001 0.00000 -0.00019 -0.00019 2.05646 A1 2.16838 -0.00236 0.00048 0.00382 0.00381 2.17220 A2 2.19435 0.00010 0.00056 -0.00027 0.00035 2.19470 A3 2.63705 0.00154 0.00061 0.00681 0.00716 2.64421 A4 1.91841 0.00233 -0.00096 -0.00266 -0.00331 1.91510 A5 0.78572 0.00301 -0.00102 -0.00335 -0.00404 0.78168 A6 1.91823 0.00247 0.00021 0.00371 0.00403 1.92226 A7 1.96010 0.00128 -0.00102 -0.00515 -0.00730 1.95281 A8 2.02424 -0.00534 0.00142 0.00263 0.00442 2.02865 A9 1.88683 -0.00200 -0.00026 -0.00507 -0.00496 1.88187 A10 1.93707 0.00178 0.00030 -0.00936 -0.00920 1.92787 A11 1.72651 0.00178 -0.00085 0.01294 0.01252 1.73902 A12 1.90492 -0.00106 -0.00033 -0.00688 -0.00797 1.89695 A13 1.88239 0.00084 0.00070 0.00709 0.00814 1.89053 A14 1.97525 -0.00035 -0.00031 -0.00476 -0.00513 1.97012 A15 1.88053 0.00023 -0.00003 -0.00101 -0.00085 1.87968 A16 1.94386 0.00016 -0.00046 -0.00747 -0.00772 1.93614 A17 1.87333 0.00026 0.00051 0.01409 0.01447 1.88780 A18 1.89875 0.00085 0.00047 -0.00154 -0.00140 1.89735 A19 1.88049 -0.00009 -0.00022 -0.00096 -0.00108 1.87942 A20 1.84423 -0.00067 -0.00036 -0.00370 -0.00394 1.84029 A21 1.91864 0.00000 -0.00012 -0.00265 -0.00251 1.91613 A22 1.97558 -0.00030 0.00024 0.00724 0.00737 1.98295 A23 1.94193 0.00021 -0.00002 0.00115 0.00106 1.94299 A24 2.08110 0.00195 0.00051 0.00959 0.00942 2.09051 A25 2.08205 -0.00097 -0.00010 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-0.01503 -0.83427 D107 -1.49349 0.00403 0.00014 -0.00807 -0.00795 -1.50144 D108 0.48885 -0.00062 -0.00080 -0.01289 -0.01379 0.47506 D109 2.61245 -0.00009 -0.00012 -0.00536 -0.00555 2.60689 D110 2.77297 0.00384 0.00064 -0.00198 -0.00131 2.77166 D111 -1.52787 -0.00082 -0.00030 -0.00680 -0.00715 -1.53503 D112 0.59573 -0.00028 0.00038 0.00073 0.00109 0.59681 D113 0.68225 0.00358 0.00051 -0.00477 -0.00425 0.67800 D114 2.66459 -0.00108 -0.00043 -0.00959 -0.01009 2.65450 D115 -1.49500 -0.00054 0.00025 -0.00206 -0.00185 -1.49685 D116 -1.29941 -0.00121 -0.00219 -0.01974 -0.02198 -1.32138 D117 2.81725 0.00033 -0.00204 -0.01736 -0.01940 2.79785 D118 0.76614 0.00059 -0.00153 -0.00804 -0.00951 0.75663 D119 2.22004 -0.00543 -0.00380 -0.00723 -0.01103 2.20901 D120 -1.96034 -0.00339 -0.00312 -0.00874 -0.01189 -1.97223 D121 0.16386 -0.00011 -0.00515 -0.01496 -0.02008 0.14379 D122 3.05547 -0.00043 -0.00431 -0.04552 -0.04993 3.00554 D123 -0.03598 -0.00008 -0.00292 -0.01394 -0.01675 -0.05274 D124 -1.04617 -0.00027 -0.00097 -0.01380 -0.01477 -1.06093 D125 1.06872 -0.00019 -0.00073 -0.01322 -0.01395 1.05476 D126 -3.12971 -0.00006 -0.00064 -0.01095 -0.01158 -3.14129 D127 -2.89163 0.00382 0.00127 -0.01504 -0.01378 -2.90541 D128 1.29256 -0.00012 0.00350 0.00501 0.00854 1.30110 D129 -0.81699 -0.00088 0.00209 -0.00821 -0.00612 -0.82310 D130 1.29126 0.00390 0.00041 -0.02025 -0.01982 1.27144 D131 -0.80774 -0.00005 0.00264 -0.00019 0.00251 -0.80524 D132 -2.91729 -0.00081 0.00123 -0.01342 -0.01215 -2.92944 D133 -0.89066 0.00434 0.00258 -0.00939 -0.00681 -0.89746 D134 -2.98966 0.00040 0.00481 0.01067 0.01552 -2.97414 D135 1.18398 -0.00037 0.00341 -0.00256 0.00086 1.18484 D136 1.19769 0.00024 -0.00466 -0.02297 -0.02762 1.17007 D137 -0.87633 -0.00014 -0.00619 -0.02694 -0.03310 -0.90943 D138 -2.94293 -0.00558 -0.00519 -0.03286 -0.03803 -2.98096 D139 1.75563 0.00078 -0.01509 0.07718 0.06214 1.81777 D140 -1.29124 0.00121 -0.01160 -0.04335 -0.05500 -1.34625 D141 -2.50360 -0.00029 -0.01348 0.08004 0.06662 -2.43698 D142 0.73271 0.00014 -0.00999 -0.04049 -0.05052 0.68219 D143 -0.39180 0.00293 -0.01463 0.08480 0.07022 -0.32158 D144 2.84451 0.00336 -0.01115 -0.03573 -0.04693 2.79758 D145 1.48698 0.00009 0.00036 -0.01646 -0.01607 1.47091 D146 -0.60021 0.00004 -0.00045 -0.01917 -0.01962 -0.61983 D147 -2.72533 -0.00025 0.00047 -0.02108 -0.02063 -2.74595 D148 -0.57187 0.00032 0.00121 -0.01635 -0.01508 -0.58695 D149 -2.65907 0.00028 0.00039 -0.01906 -0.01863 -2.67770 D150 1.49900 -0.00002 0.00131 -0.02098 -0.01964 1.47937 D151 -2.69315 0.00032 -0.00036 -0.02062 -0.02092 -2.71407 D152 1.50284 0.00028 -0.00117 -0.02333 -0.02447 1.47837 D153 -0.62227 -0.00002 -0.00025 -0.02524 -0.02548 -0.64775 D154 -0.45744 -0.00070 0.00170 0.02612 0.02790 -0.42954 D155 -2.57155 -0.00012 0.00250 0.02856 0.03114 -2.54041 D156 1.63300 0.00054 0.00198 0.02723 0.02928 1.66228 D157 -2.50567 0.00022 -0.00320 -0.01552 -0.01878 -2.52445 D158 -0.39774 0.00023 -0.00453 -0.02139 -0.02592 -0.42366 D159 1.62633 -0.00034 -0.00461 -0.01912 -0.02369 1.60264 D160 0.87275 0.00062 -0.00298 -0.00449 -0.00746 0.86529 D161 2.96253 0.00016 -0.00235 -0.00707 -0.00941 2.95312 D162 -1.32112 0.00091 -0.00066 0.00916 0.00852 -1.31260 D163 2.94799 0.00017 -0.00254 -0.00563 -0.00817 2.93982 D164 -1.24541 -0.00029 -0.00191 -0.00822 -0.01012 -1.25553 D165 0.75412 0.00046 -0.00022 0.00801 0.00781 0.76193 D166 -1.25076 0.00036 -0.00305 -0.00167 -0.00471 -1.25547 D167 0.83903 -0.00010 -0.00242 -0.00425 -0.00666 0.83236 D168 2.83856 0.00065 -0.00074 0.01198 0.01126 2.84983 D169 0.80815 0.00016 0.00348 0.02022 0.02373 0.83189 D170 2.94823 -0.00026 0.00409 0.01699 0.02103 2.96926 D171 -1.27926 0.00013 0.00423 0.02161 0.02585 -1.25342 D172 -2.26382 0.00409 0.00016 0.01590 0.01609 -2.24772 D173 -0.18059 -0.00164 0.00089 0.01109 0.01197 -0.16862 D174 1.90327 -0.00019 0.00251 0.02390 0.02642 1.92969 D175 1.95591 0.00417 -0.00050 0.02032 0.01986 1.97577 D176 -2.24405 -0.00156 0.00022 0.01551 0.01574 -2.22831 D177 -0.16019 -0.00011 0.00185 0.02831 0.03019 -0.13000 D178 -0.07284 0.00407 -0.00078 0.01462 0.01387 -0.05897 D179 2.01039 -0.00166 -0.00006 0.00981 0.00975 2.02014 D180 -2.18894 -0.00021 0.00157 0.02262 0.02420 -2.16474 D181 1.67470 -0.00149 0.00618 0.02724 0.03333 1.70803 D182 -0.53229 0.00080 0.00670 0.03282 0.03952 -0.49277 D183 -2.59858 0.00024 0.00708 0.03391 0.04107 -2.55750 D184 2.20040 0.00026 -0.00537 0.02229 0.01692 2.21732 D185 -1.99074 0.00082 -0.00528 0.02527 0.01999 -1.97075 D186 0.09854 0.00055 -0.00497 0.02553 0.02056 0.11910 D187 0.02066 0.00108 -0.00160 -0.03669 -0.03811 -0.01744 D188 3.06568 0.00104 -0.00512 0.08655 0.08125 -3.13626 D189 -0.94658 0.00043 0.00379 0.03229 0.03608 -0.91050 D190 1.20103 0.00018 0.00432 0.03296 0.03728 1.23830 D191 -3.01662 0.00017 0.00388 0.03036 0.03424 -2.98238 D192 -3.13883 0.00022 -0.00034 -0.00256 -0.00291 3.14145 D193 1.08386 -0.00012 -0.00036 -0.00562 -0.00599 1.07787 D194 -1.04132 0.00003 -0.00059 -0.00618 -0.00677 -1.04809 D195 1.05331 0.00047 0.00014 0.00103 0.00117 1.05448 D196 -1.00719 0.00013 0.00012 -0.00203 -0.00191 -1.00910 D197 -3.13237 0.00028 -0.00010 -0.00258 -0.00269 -3.13506 D198 -1.07258 0.00007 0.00023 0.00043 0.00066 -1.07192 D199 -3.13308 -0.00027 0.00021 -0.00264 -0.00242 -3.13550 D200 1.02493 -0.00012 -0.00002 -0.00319 -0.00320 1.02173 D201 1.05688 -0.00016 0.00067 0.00344 0.00412 1.06100 D202 -1.01391 0.00001 0.00095 0.00649 0.00744 -1.00647 D203 -3.07536 -0.00016 0.00111 0.00352 0.00462 -3.07074 D204 3.06047 -0.00106 0.00421 -0.05043 -0.04632 3.01415 D205 -0.16143 0.00074 -0.00857 0.04855 0.04008 -0.12135 D206 -1.15940 -0.00089 0.00465 -0.04655 -0.04199 -1.20139 D207 1.90188 0.00092 -0.00813 0.05244 0.04440 1.94629 D208 0.91992 -0.00050 0.00413 -0.04355 -0.03952 0.88041 D209 -2.30198 0.00130 -0.00865 0.05543 0.04688 -2.25510 D210 2.95371 0.00000 -0.00070 -0.00189 -0.00259 2.95112 D211 0.89286 0.00000 -0.00070 -0.00098 -0.00168 0.89118 D212 -1.12313 -0.00001 -0.00083 -0.00397 -0.00480 -1.12793 D213 0.92357 -0.00010 -0.00063 -0.00333 -0.00397 0.91960 D214 -1.13728 -0.00010 -0.00063 -0.00243 -0.00306 -1.14034 D215 3.12992 -0.00011 -0.00076 -0.00541 -0.00618 3.12374 D216 -1.22020 -0.00008 -0.00087 -0.00711 -0.00799 -1.22819 D217 3.00214 -0.00008 -0.00087 -0.00621 -0.00708 2.99506 D218 0.98615 -0.00009 -0.00101 -0.00920 -0.01020 0.97595 D219 -1.02125 -0.00027 -0.00039 -0.00460 -0.00499 -1.02624 D220 -3.11174 -0.00021 -0.00026 -0.00323 -0.00349 -3.11523 D221 1.06667 -0.00015 0.00002 -0.00287 -0.00286 1.06380 D222 -2.82485 0.00020 0.00065 0.01114 0.01179 -2.81306 D223 -0.72518 0.00009 0.00052 0.00626 0.00679 -0.71839 D224 1.31025 0.00016 0.00034 0.00938 0.00971 1.31997 D225 -0.87880 0.00024 0.00119 0.00313 0.00432 -0.87448 D226 1.19757 -0.00009 0.00145 -0.00414 -0.00269 1.19488 D227 -3.03762 -0.00025 0.00171 -0.00259 -0.00088 -3.03850 D228 1.17543 0.00028 0.00130 0.00358 0.00488 1.18031 D229 -3.03139 -0.00005 0.00156 -0.00369 -0.00214 -3.03352 D230 -0.98339 -0.00021 0.00181 -0.00214 -0.00032 -0.98371 D231 -3.05309 0.00021 0.00120 0.00496 0.00616 -3.04693 D232 -0.97672 -0.00012 0.00145 -0.00230 -0.00086 -0.97757 D233 1.07128 -0.00028 0.00171 -0.00075 0.00096 1.07224 D234 -0.92352 -0.00005 -0.00017 0.00130 0.00113 -0.92239 D235 1.25351 0.00008 -0.00005 -0.00031 -0.00037 1.25315 D236 -2.95474 -0.00005 -0.00028 -0.00090 -0.00118 -2.95592 D237 -1.14421 0.00024 -0.00142 0.00217 0.00075 -1.14346 D238 0.92775 0.00011 -0.00101 0.00223 0.00123 0.92897 D239 3.05353 0.00017 -0.00131 0.00253 0.00122 3.05475 D240 3.06557 0.00016 -0.00162 0.00633 0.00471 3.07028 D241 -1.14566 0.00003 -0.00120 0.00639 0.00519 -1.14047 D242 0.98012 0.00009 -0.00151 0.00669 0.00518 0.98530 D243 1.03836 0.00021 -0.00257 0.00065 -0.00191 1.03645 D244 3.11032 0.00008 -0.00216 0.00072 -0.00143 3.10889 D245 -1.04708 0.00014 -0.00246 0.00102 -0.00144 -1.04852 D246 1.32729 0.00014 0.00975 0.06151 0.07125 1.39854 D247 -0.82333 0.00002 0.01005 0.05907 0.06915 -0.75418 D248 -2.88143 0.00023 0.00956 0.06008 0.06962 -2.81181 D249 0.05220 0.00088 -0.00387 0.05958 0.05541 0.10761 D250 -3.01043 -0.00102 0.00870 -0.03847 -0.02947 -3.03991 D251 2.81091 -0.00007 -0.00304 -0.01936 -0.02241 2.78850 D252 -1.39541 -0.00018 -0.00304 -0.02019 -0.02323 -1.41865 D253 0.74484 0.00015 -0.00323 -0.01835 -0.02158 0.72327 Item Value Threshold Converged? Maximum Force 0.012361 0.000450 NO RMS Force 0.002044 0.000300 NO Maximum Displacement 0.372400 0.001800 NO RMS Displacement 0.083133 0.001200 NO Predicted change in Energy=-2.696324D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:27:04 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.690211 0.846713 0.987164 2 6 0 -5.569731 -0.855203 -0.322618 3 6 0 -6.500743 -0.404100 -1.450959 4 6 0 -7.914363 -0.209596 -0.875598 5 6 0 -7.834131 0.738266 0.294917 6 1 0 -6.551837 -1.204748 -2.195683 7 1 0 -8.538686 0.227570 -1.665655 8 1 0 -8.654982 1.406136 0.527072 9 1 0 -5.873394 -1.837292 0.045265 10 8 0 -5.592748 0.060564 0.792290 11 8 0 -4.192669 -0.841962 -0.609918 12 8 0 -6.050361 0.775829 -2.099812 13 1 0 -5.539043 1.316699 -1.475077 14 8 0 -8.364237 -1.517435 -0.522510 15 1 0 -9.242333 -1.445738 -0.116305 16 6 0 -6.394818 1.875301 2.027704 17 8 0 -7.479032 2.516608 2.437793 18 8 0 -5.251140 2.104534 2.420067 19 6 0 -7.275756 3.554956 3.425890 20 1 0 -8.270381 3.937414 3.647623 21 1 0 -6.811572 3.133537 4.319620 22 1 0 -6.638898 4.341366 3.015173 23 6 0 -2.400887 -0.339634 -2.028165 24 6 0 -1.345423 -1.668330 -0.301958 25 6 0 -1.695969 -2.817755 -1.281734 26 6 0 -3.151159 -2.698787 -1.823151 27 6 0 -3.639022 -1.241364 -1.865786 28 1 0 -1.773085 -0.691892 -2.851564 29 1 0 -1.633677 -3.754269 -0.706615 30 1 0 -3.103675 -3.059148 -2.859102 31 1 0 -4.349613 -1.093185 -2.678793 32 1 0 -1.876216 -1.836095 0.642683 33 8 0 -1.703054 -0.386228 -0.778030 34 8 0 0.038997 -1.682950 0.065975 35 8 0 -0.840947 -2.841661 -2.410656 36 1 0 0.055843 -3.155024 -2.146139 37 8 0 -4.105142 -3.415800 -1.055751 38 1 0 -4.017076 -4.360235 -1.258428 39 6 0 -2.847670 1.088311 -2.298416 40 8 0 -2.803945 1.340165 -3.598475 41 8 0 -3.273328 1.856005 -1.448126 42 6 0 1.691309 0.076294 0.314111 43 6 0 3.752552 -1.178079 0.156163 44 6 0 3.362457 -1.295344 -1.329134 45 6 0 1.892686 -1.691235 -1.523355 46 6 0 0.912147 -0.808914 -0.680200 47 1 0 2.158684 0.887746 -0.250312 48 1 0 4.000032 -2.068730 -1.773431 49 1 0 1.674296 -1.555438 -2.585695 50 1 0 0.323479 -0.161435 -1.325117 51 1 0 4.017929 -2.154646 0.561465 52 8 0 2.681225 -0.701106 0.985498 53 8 0 4.852565 -0.305036 0.222668 54 8 0 3.518171 -0.051755 -1.999159 55 1 0 4.397338 0.282847 -1.748625 56 8 0 1.681454 -3.078236 -1.241989 57 1 0 1.344176 -3.126102 -0.329590 58 6 0 0.704113 0.740690 1.277983 59 8 0 0.518820 0.356207 2.544485 60 8 0 0.071651 1.692448 0.855823 61 6 0 1.183782 -0.743015 3.216052 62 1 0 1.093161 -1.659121 2.633499 63 1 0 2.231330 -0.509122 3.402194 64 1 0 0.650366 -0.837628 4.162671 65 6 0 7.234426 -0.604666 0.502864 66 6 0 7.547642 1.743206 0.771770 67 6 0 6.235072 1.912348 1.558420 68 6 0 5.834062 0.584130 2.237453 69 6 0 5.875731 -0.559895 1.207833 70 1 0 8.004032 -0.799538 1.266657 71 1 0 5.451233 2.180930 0.844015 72 1 0 6.556875 0.365581 3.032095 73 1 0 5.678953 -1.515480 1.701785 74 1 0 7.726510 2.618474 0.140120 75 8 0 7.497981 0.645787 -0.136178 76 8 0 8.571699 1.592618 1.733764 77 1 0 9.427330 1.779824 1.316952 78 8 0 6.340845 2.992504 2.457276 79 1 0 7.143190 2.838159 2.984486 80 8 0 4.567556 0.656408 2.860216 81 1 0 3.902154 0.544878 2.157333 82 6 0 7.301166 -1.734953 -0.539286 83 8 0 8.360315 -1.830411 -1.353565 84 8 0 6.407524 -2.547011 -0.648363 85 6 0 9.536565 -1.010279 -1.250075 86 1 0 10.311780 -1.564022 -1.781046 87 1 0 9.370196 -0.041909 -1.723188 88 1 0 9.841411 -0.868733 -0.209410 89 6 0 -3.364718 2.602541 -4.040611 90 1 0 -4.424503 2.643864 -3.780498 91 1 0 -2.829988 3.431225 -3.573030 92 1 0 -3.230082 2.610025 -5.120456 93 19 0 -3.073660 1.351712 1.157430 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1087048 0.0224708 0.0205611 Leave Link 202 at Thu Oct 23 04:27:04 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8768.3529960691 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:27:04 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.97D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 742 744 749 754 761 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:27:07 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:27:07 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.014166 0.015236 -0.003731 Rot= 0.999999 0.001137 0.000459 0.000863 Ang= 0.17 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.86160541315 Leave Link 401 at Thu Oct 23 04:27:25 2014, MaxMem= 1048576000 cpu: 142.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.04981012178 DIIS: error= 1.84D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.04981012178 IErMin= 1 ErrMin= 1.84D-03 ErrMax= 1.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-02 BMatP= 1.70D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 GapD= 0.888 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.80D-04 MaxDP=1.69D-02 OVMax= 2.25D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.79D-04 CP: 1.00D+00 E= -3496.08168636449 Delta-E= -0.031876242714 Rises=F Damp=F DIIS: error= 4.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.08168636449 IErMin= 2 ErrMin= 4.43D-04 ErrMax= 4.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-04 BMatP= 1.70D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.43D-03 Coeff-Com: -0.238D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.237D-01 0.102D+01 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=7.50D-05 MaxDP=6.73D-03 DE=-3.19D-02 OVMax= 8.64D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.44D-05 CP: 1.00D+00 1.04D+00 E= -3496.08126823906 Delta-E= 0.000418125428 Rises=F Damp=F DIIS: error= 7.62D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.08168636449 IErMin= 2 ErrMin= 4.43D-04 ErrMax= 7.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-03 BMatP= 6.21D-04 IDIUse=3 WtCom= 2.66D-01 WtEn= 7.34D-01 Coeff-Com: -0.465D-01 0.652D+00 0.394D+00 Coeff-En: 0.000D+00 0.622D+00 0.378D+00 Coeff: -0.124D-01 0.630D+00 0.382D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=4.44D-05 MaxDP=4.82D-03 DE= 4.18D-04 OVMax= 7.73D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.67D-05 CP: 1.00D+00 1.06D+00 4.57D-01 E= -3496.08238249664 Delta-E= -0.001114257577 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.08238249664 IErMin= 4 ErrMin= 1.97D-04 ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-05 BMatP= 6.21D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: -0.218D-01 0.242D+00 0.203D+00 0.576D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.217D-01 0.242D+00 0.203D+00 0.577D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=9.27D-06 MaxDP=1.47D-03 DE=-1.11D-03 OVMax= 2.24D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.69D-06 CP: 1.00D+00 1.07D+00 4.82D-01 7.26D-01 E= -3496.08240882364 Delta-E= -0.000026327001 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.08240882364 IErMin= 5 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 4.68D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.800D-02 0.721D-01 0.819D-01 0.395D+00 0.459D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.239D+00 0.761D+00 Coeff: -0.800D-02 0.720D-01 0.818D-01 0.394D+00 0.460D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=5.30D-04 DE=-2.63D-05 OVMax= 8.56D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.29D-06 CP: 1.00D+00 1.07D+00 4.89D-01 8.17D-01 6.20D-01 E= -3496.08241985984 Delta-E= -0.000011036200 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.08241985984 IErMin= 6 ErrMin= 1.18D-05 ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-07 BMatP= 1.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.784D-03 0.527D-03 0.109D-01 0.104D+00 0.204D+00 0.682D+00 Coeff: -0.784D-03 0.527D-03 0.109D-01 0.104D+00 0.204D+00 0.682D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=9.72D-05 DE=-1.10D-05 OVMax= 1.31D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.95D-07 CP: 1.00D+00 1.07D+00 4.94D-01 8.32D-01 6.66D-01 CP: 7.83D-01 E= -3496.08242023102 Delta-E= -0.000000371174 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.08242023102 IErMin= 7 ErrMin= 3.26D-06 ErrMax= 3.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-08 BMatP= 4.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-03-0.747D-02-0.295D-02 0.121D-01 0.579D-01 0.352D+00 Coeff-Com: 0.588D+00 Coeff: 0.416D-03-0.747D-02-0.295D-02 0.121D-01 0.579D-01 0.352D+00 Coeff: 0.588D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=2.78D-05 DE=-3.71D-07 OVMax= 4.78D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.53D-07 CP: 1.00D+00 1.07D+00 4.93D-01 8.37D-01 6.76D-01 CP: 8.35D-01 7.07D-01 E= -3496.08242029216 Delta-E= -0.000000061147 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.08242029216 IErMin= 8 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-09 BMatP= 7.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-03-0.391D-02-0.238D-02-0.263D-02 0.126D-01 0.124D+00 Coeff-Com: 0.308D+00 0.564D+00 Coeff: 0.276D-03-0.391D-02-0.238D-02-0.263D-02 0.126D-01 0.124D+00 Coeff: 0.308D+00 0.564D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=1.44D-05 DE=-6.11D-08 OVMax= 2.06D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.43D-08 CP: 1.00D+00 1.07D+00 4.93D-01 8.37D-01 6.79D-01 CP: 8.48D-01 7.61D-01 7.70D-01 E= -3496.08242029712 Delta-E= -0.000000004960 Rises=F Damp=F DIIS: error= 6.56D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.08242029712 IErMin= 9 ErrMin= 6.56D-07 ErrMax= 6.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 7.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.904D-04-0.101D-02-0.872D-03-0.369D-02-0.254D-02 0.136D-01 Coeff-Com: 0.840D-01 0.336D+00 0.575D+00 Coeff: 0.904D-04-0.101D-02-0.872D-03-0.369D-02-0.254D-02 0.136D-01 Coeff: 0.840D-01 0.336D+00 0.575D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=4.97D-08 MaxDP=8.31D-06 DE=-4.96D-09 OVMax= 1.15D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.75D-08 CP: 1.00D+00 1.07D+00 4.94D-01 8.38D-01 6.80D-01 CP: 8.52D-01 7.76D-01 8.28D-01 7.56D-01 E= -3496.08242029822 Delta-E= -0.000000001100 Rises=F Damp=F DIIS: error= 2.85D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.08242029822 IErMin=10 ErrMin= 2.85D-07 ErrMax= 2.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-04-0.357D-04-0.175D-03-0.180D-02-0.329D-02-0.943D-02 Coeff-Com: 0.571D-02 0.117D+00 0.343D+00 0.549D+00 Coeff: 0.150D-04-0.357D-04-0.175D-03-0.180D-02-0.329D-02-0.943D-02 Coeff: 0.571D-02 0.117D+00 0.343D+00 0.549D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=3.73D-06 DE=-1.10D-09 OVMax= 5.30D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 1.07D+00 4.94D-01 8.38D-01 6.80D-01 CP: 8.52D-01 7.81D-01 8.54D-01 8.08D-01 6.88D-01 E= -3496.08242029860 Delta-E= -0.000000000378 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.08242029860 IErMin=11 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-11 BMatP= 2.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-05 0.132D-03 0.147D-04-0.634D-03-0.180D-02-0.834D-02 Coeff-Com: -0.887D-02 0.270D-01 0.138D+00 0.358D+00 0.497D+00 Coeff: -0.387D-05 0.132D-03 0.147D-04-0.634D-03-0.180D-02-0.834D-02 Coeff: -0.887D-02 0.270D-01 0.138D+00 0.358D+00 0.497D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=7.75D-09 MaxDP=1.12D-06 DE=-3.78D-10 OVMax= 1.68D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.59D-09 CP: 1.00D+00 1.07D+00 4.94D-01 8.38D-01 6.80D-01 CP: 8.52D-01 7.82D-01 8.60D-01 8.26D-01 7.28D-01 CP: 5.91D-01 E= -3496.08242029868 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 2.52D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.08242029868 IErMin=12 ErrMin= 2.52D-08 ErrMax= 2.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-12 BMatP= 4.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-05 0.688D-04 0.228D-04-0.134D-03-0.550D-03-0.315D-02 Coeff-Com: -0.499D-02 0.961D-03 0.324D-01 0.120D+00 0.248D+00 0.607D+00 Coeff: -0.335D-05 0.688D-04 0.228D-04-0.134D-03-0.550D-03-0.315D-02 Coeff: -0.499D-02 0.961D-03 0.324D-01 0.120D+00 0.248D+00 0.607D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=2.32D-09 MaxDP=1.97D-07 DE=-7.64D-11 OVMax= 5.67D-07 SCF Done: E(RB3LYP) = -3496.08242030 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0075 KE= 3.470101926510D+03 PE=-2.570994570636D+04 EE= 9.975408363478D+03 Leave Link 502 at Thu Oct 23 04:32:25 2014, MaxMem= 1048576000 cpu: 2389.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:32:26 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 04:32:26 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 04:33:39 2014, MaxMem= 1048576000 cpu: 585.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.46371382D+00 5.89385944D-01 3.05374096D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003420267 -0.002374859 0.003517156 2 6 0.001805009 -0.004722484 0.000382363 3 6 0.000824132 0.001251400 0.000308693 4 6 0.000980560 -0.001350128 0.000973784 5 6 0.000261609 0.003281862 -0.001476324 6 1 0.000257355 0.000941507 -0.000499274 7 1 -0.000092551 0.000206385 0.000124779 8 1 -0.000191841 -0.000043759 0.000213567 9 1 -0.001205975 -0.000067578 -0.000277725 10 8 0.001668275 0.002526074 -0.004264048 11 8 0.000424393 0.000899777 -0.001791121 12 8 0.001952319 -0.001777199 -0.001037210 13 1 -0.000386653 -0.000472687 -0.000937950 14 8 -0.001093216 0.000291703 0.000545994 15 1 -0.000338769 -0.000317719 0.000068129 16 6 0.008543876 0.000021014 0.002034899 17 8 -0.000540625 0.001047116 0.002464371 18 8 -0.012296824 0.000431360 -0.001545028 19 6 0.000126558 0.000468386 -0.000069879 20 1 -0.000141729 -0.000069442 -0.000102822 21 1 -0.000055546 -0.000062894 0.000042628 22 1 -0.000022334 0.000115013 0.000032413 23 6 -0.001814353 -0.001704420 0.001756092 24 6 -0.001793220 -0.007534352 0.001541547 25 6 0.001503026 -0.001045258 0.000807462 26 6 -0.001226886 -0.001768803 0.000835778 27 6 -0.002152212 -0.000345652 0.001603490 28 1 -0.000204119 -0.000348535 0.000659630 29 1 0.001225983 0.000380850 -0.000227456 30 1 0.000226786 -0.001248579 0.000242158 31 1 -0.001305430 0.000649400 -0.000892997 32 1 -0.000576858 -0.000430763 -0.000707196 33 8 0.001110869 0.006014190 -0.003717306 34 8 -0.005319054 0.012747348 -0.000695833 35 8 -0.000096695 0.001209785 -0.000391383 36 1 -0.002871561 0.000796693 0.003352846 37 8 0.001479306 -0.000350689 -0.000552593 38 1 0.000021410 -0.000096553 -0.000086129 39 6 -0.000833090 0.000392863 0.002567409 40 8 -0.000604822 0.001450197 0.000060790 41 8 0.001652788 0.001673707 -0.002380690 42 6 -0.001953113 -0.004949646 -0.000638808 43 6 0.001514789 -0.000030331 -0.001104056 44 6 -0.000794796 0.000199509 0.000197584 45 6 0.000504300 -0.001088005 -0.001065981 46 6 0.005926866 -0.002353296 -0.001399240 47 1 -0.000204067 0.000192476 0.000005108 48 1 0.000121190 -0.000085716 -0.000022694 49 1 0.000230749 -0.000101677 0.000089520 50 1 0.001586659 -0.000243023 0.000946412 51 1 0.000218594 -0.000918955 0.000711104 52 8 0.001900561 0.000201752 -0.000881503 53 8 -0.000896463 -0.000560190 0.000681638 54 8 -0.000416838 0.000351882 0.000050281 55 1 -0.000112333 -0.000256729 0.000199787 56 8 0.003734236 -0.000131861 -0.002094523 57 1 -0.000208231 -0.000796225 -0.001079856 58 6 0.008029582 0.006287553 0.003496520 59 8 -0.002093087 -0.000555505 -0.001287558 60 8 -0.008482795 -0.003552551 -0.000208986 61 6 -0.001405814 -0.001103083 0.000662768 62 1 0.000084343 -0.000087307 0.000332314 63 1 -0.000068593 0.000306735 -0.000066329 64 1 -0.000392479 -0.000022043 -0.000082885 65 6 0.000576321 -0.000445371 0.001697090 66 6 0.000055060 0.000314623 0.000243527 67 6 0.000068631 -0.000371718 0.000040385 68 6 0.000207726 0.000018439 -0.000468021 69 6 -0.000914510 -0.000019583 -0.000588967 70 1 0.000001217 0.000234101 0.000132427 71 1 -0.000200864 0.000246004 0.000012341 72 1 -0.000035665 -0.000163158 0.000313092 73 1 -0.000149850 -0.000598790 0.000418147 74 1 0.000149342 -0.000195931 -0.000614069 75 8 0.001054929 -0.000036274 -0.000616225 76 8 0.000195753 -0.000804734 -0.000255824 77 1 -0.000041112 0.000085425 0.000037016 78 8 -0.000343706 -0.000108636 -0.000217262 79 1 0.000069165 -0.000008528 -0.000074149 80 8 -0.000191456 -0.001105893 -0.000359559 81 1 -0.000011898 0.000837688 0.000325496 82 6 -0.004002353 0.002973684 -0.004093707 83 8 0.001810964 0.000082568 0.000672576 84 8 0.000157425 -0.000778463 0.002679321 85 6 -0.000025262 -0.000187633 0.000411052 86 1 0.000154635 0.000124272 0.000037921 87 1 -0.000179576 0.000124524 -0.000059573 88 1 -0.000010543 0.000062554 0.000227831 89 6 -0.000194671 -0.000006106 0.000459319 90 1 -0.000066999 -0.000454551 -0.000124249 91 1 0.000201392 0.000030565 -0.000018655 92 1 0.000199711 0.000051846 -0.000107650 93 19 0.009163315 -0.001268963 -0.000033261 ------------------------------------------------------------------- Cartesian Forces: Max 0.012747348 RMS 0.002086584 Leave Link 716 at Thu Oct 23 04:33:39 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016187356 RMS 0.002421913 Search for a local minimum. Step number 26 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24219D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 DE= -1.81D-04 DEPred=-2.70D-03 R= 6.71D-02 Trust test= 6.71D-02 RLast= 5.38D-01 DXMaxT set to 8.38D-01 ITU= -1 1 0 1 0 1 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00313 0.00334 0.00368 0.00434 Eigenvalues --- 0.00479 0.00505 0.00520 0.00560 0.00685 Eigenvalues --- 0.00805 0.00820 0.00942 0.01093 0.01217 Eigenvalues --- 0.01336 0.01364 0.01405 0.01442 0.01494 Eigenvalues --- 0.01523 0.01557 0.01562 0.01571 0.01581 Eigenvalues --- 0.01590 0.01603 0.01634 0.01681 0.01693 Eigenvalues --- 0.01721 0.01727 0.01807 0.01813 0.02053 Eigenvalues --- 0.02261 0.02273 0.02299 0.02366 0.02475 Eigenvalues --- 0.02500 0.02843 0.02882 0.02991 0.03096 Eigenvalues --- 0.03149 0.03259 0.03406 0.03660 0.03811 Eigenvalues --- 0.04150 0.04337 0.04345 0.04382 0.04504 Eigenvalues --- 0.04552 0.04624 0.04684 0.04819 0.04824 Eigenvalues --- 0.04872 0.04922 0.04952 0.05041 0.05133 Eigenvalues --- 0.05247 0.05303 0.05331 0.05371 0.05490 Eigenvalues --- 0.05548 0.05639 0.05726 0.05772 0.06258 Eigenvalues --- 0.06299 0.06368 0.06493 0.06558 0.06639 Eigenvalues --- 0.06735 0.06838 0.06954 0.06967 0.07058 Eigenvalues --- 0.07111 0.07156 0.07220 0.07296 0.07345 Eigenvalues --- 0.07373 0.07679 0.07925 0.08285 0.08482 Eigenvalues --- 0.08612 0.09174 0.09309 0.09673 0.10154 Eigenvalues --- 0.10185 0.10272 0.10312 0.10404 0.10433 Eigenvalues --- 0.10635 0.10766 0.10823 0.10835 0.10895 Eigenvalues --- 0.10961 0.11246 0.11842 0.12022 0.12645 Eigenvalues --- 0.13240 0.14162 0.14536 0.14696 0.15308 Eigenvalues --- 0.15723 0.15851 0.15873 0.15951 0.15973 Eigenvalues --- 0.15984 0.15992 0.15993 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16013 0.16033 0.16080 Eigenvalues --- 0.16163 0.16485 0.16841 0.16994 0.17396 Eigenvalues --- 0.17589 0.17909 0.17999 0.18342 0.18536 Eigenvalues --- 0.18870 0.19182 0.19306 0.19378 0.19912 Eigenvalues --- 0.20178 0.20239 0.20757 0.21032 0.22116 Eigenvalues --- 0.22428 0.23491 0.23675 0.24399 0.24597 Eigenvalues --- 0.24788 0.24896 0.24972 0.24995 0.25049 Eigenvalues --- 0.25109 0.25311 0.25432 0.25490 0.25714 Eigenvalues --- 0.25904 0.26026 0.26235 0.26399 0.26592 Eigenvalues --- 0.26701 0.26801 0.27415 0.27917 0.28332 Eigenvalues --- 0.28566 0.29020 0.29506 0.30195 0.30586 Eigenvalues --- 0.30908 0.31252 0.31363 0.31421 0.31456 Eigenvalues --- 0.31513 0.31665 0.31684 0.31751 0.31775 Eigenvalues --- 0.31793 0.31922 0.31935 0.31938 0.31941 Eigenvalues --- 0.31981 0.32161 0.32286 0.32676 0.33960 Eigenvalues --- 0.34025 0.34048 0.34063 0.34113 0.34180 Eigenvalues --- 0.34217 0.34232 0.34239 0.34261 0.34313 Eigenvalues --- 0.34383 0.34393 0.34832 0.37587 0.38969 Eigenvalues --- 0.39284 0.39622 0.39878 0.40203 0.41024 Eigenvalues --- 0.41701 0.41770 0.42153 0.42364 0.42751 Eigenvalues --- 0.43175 0.43633 0.43845 0.43930 0.44063 Eigenvalues --- 0.44074 0.44266 0.44539 0.44784 0.45550 Eigenvalues --- 0.45730 0.45745 0.46057 0.46234 0.47652 Eigenvalues --- 0.48330 0.51003 0.51336 0.53647 0.54207 Eigenvalues --- 0.55178 0.55895 0.56306 0.57187 0.57599 Eigenvalues --- 0.57684 0.57988 0.58121 0.58219 0.58300 Eigenvalues --- 0.61832 0.66110 0.73012 0.94303 0.96472 Eigenvalues --- 0.97608 1.29379 4.62528 RFO step: Lambda=-2.52861742D-03 EMin= 1.82120608D-03 Quartic linear search produced a step of -0.47573. Iteration 1 RMS(Cart)= 0.07602315 RMS(Int)= 0.00086786 Iteration 2 RMS(Cart)= 0.00277726 RMS(Int)= 0.00010485 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00010484 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010484 ITry= 1 IFail=0 DXMaxC= 4.26D-01 DCOld= 1.00D+10 DXMaxT= 8.38D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53500 0.00148 -0.00055 0.00036 -0.00026 2.53474 R2 2.57754 -0.00123 0.00121 -0.00187 -0.00070 2.57684 R3 2.82068 0.00159 -0.00096 -0.00095 -0.00194 2.81874 R4 6.90809 0.00446 -0.01953 0.02846 0.00892 6.91702 R5 2.89284 -0.00142 -0.00192 0.00087 -0.00096 2.89188 R6 2.06322 0.00030 -0.00149 0.00294 0.00145 2.06467 R7 2.72683 0.00029 0.00093 0.00171 0.00267 2.72950 R8 2.65842 -0.00556 0.00575 -0.00809 -0.00234 2.65608 R9 2.90747 0.00147 0.00236 -0.00011 0.00226 2.90973 R10 2.06859 -0.00036 -0.00012 -0.00092 -0.00104 2.06755 R11 2.68320 -0.00047 0.00015 0.00041 0.00057 2.68377 R12 2.85029 0.00288 -0.00011 -0.00055 -0.00070 2.84958 R13 2.07447 0.00004 -0.00021 -0.00033 -0.00053 2.07394 R14 2.69742 0.00063 0.00058 0.00184 0.00243 2.69984 R15 2.04732 0.00016 -0.00001 -0.00010 -0.00011 2.04721 R16 2.70122 -0.00386 -0.00083 -0.00337 -0.00420 2.69702 R17 1.83632 -0.00107 -0.00106 0.00175 0.00070 1.83702 R18 1.83332 0.00031 0.00052 0.00098 0.00151 1.83483 R19 2.50342 0.00198 0.00153 0.00703 0.00856 2.51198 R20 2.32559 -0.00910 -0.00581 0.00526 -0.00054 2.32505 R21 6.56299 0.00088 -0.02197 0.04328 0.02133 6.58431 R22 2.73575 0.00024 -0.00143 0.00061 -0.00082 2.73493 R23 4.96477 0.00422 -0.01534 0.04052 0.02519 4.98996 R24 2.05687 0.00008 0.00012 -0.00002 0.00010 2.05697 R25 2.06302 0.00004 0.00038 -0.00003 0.00035 2.06337 R26 2.06380 0.00006 0.00032 0.00025 0.00057 2.06437 R27 2.91071 -0.00161 0.00312 0.00432 0.00745 2.91816 R28 2.06682 -0.00050 -0.00044 -0.00145 -0.00189 2.06493 R29 2.70698 -0.00447 0.00317 -0.00410 -0.00094 2.70604 R30 2.87318 0.00276 0.00445 -0.00346 0.00099 2.87417 R31 2.93000 -0.00221 -0.00407 0.00020 -0.00385 2.92616 R32 2.07202 -0.00026 -0.00030 -0.00110 -0.00140 2.07062 R33 2.67136 0.00201 0.00266 -0.00251 0.00016 2.67152 R34 2.70713 -0.00100 0.00155 0.00466 0.00622 2.71335 R35 2.94268 0.00164 -0.00398 0.00584 0.00185 2.94453 R36 2.08016 -0.00037 -0.00028 -0.00095 -0.00123 2.07893 R37 2.67655 -0.00419 -0.00452 0.00419 -0.00033 2.67622 R38 2.90545 0.00362 0.00709 -0.00684 0.00023 2.90569 R39 2.07467 0.00019 0.00003 -0.00065 -0.00062 2.07405 R40 2.68121 -0.00113 0.00051 -0.00178 -0.00128 2.67993 R41 2.05961 0.00161 0.00294 -0.00275 0.00019 2.05980 R42 2.72744 -0.00089 0.00343 -0.00090 0.00253 2.72997 R43 1.86346 -0.00196 0.00071 -0.00148 -0.00077 1.86270 R44 1.83293 0.00011 0.00046 0.00069 0.00116 1.83409 R45 2.50380 -0.00008 -0.00079 0.00075 -0.00003 2.50376 R46 2.30944 -0.00118 -0.00029 -0.00082 -0.00111 2.30833 R47 2.74078 -0.00045 0.00011 0.00023 0.00034 2.74112 R48 2.91492 -0.00611 -0.00013 -0.00542 -0.00557 2.90936 R49 2.06618 0.00005 -0.00006 -0.00050 -0.00056 2.06562 R50 2.69579 -0.00045 0.00070 -0.00132 -0.00058 2.69521 R51 2.89383 0.00513 0.00076 0.00190 0.00266 2.89649 R52 2.91044 0.00192 0.00141 -0.00335 -0.00196 2.90849 R53 2.06004 0.00114 0.00130 -0.00135 -0.00005 2.05999 R54 2.71427 -0.00009 -0.00293 0.00472 0.00178 2.71605 R55 2.65683 -0.00208 -0.00022 -0.00275 -0.00297 2.65386 R56 2.89978 0.00034 -0.00019 -0.00092 -0.00110 2.89868 R57 2.07184 0.00014 0.00020 -0.00088 -0.00069 2.07115 R58 2.68560 -0.00009 -0.00040 0.00132 0.00091 2.68651 R59 2.95841 0.00468 0.00230 0.00680 0.00909 2.96750 R60 2.06552 -0.00015 -0.00056 -0.00051 -0.00107 2.06444 R61 2.70406 -0.00025 0.00318 -0.00396 -0.00078 2.70328 R62 2.05423 -0.00157 -0.00198 0.00029 -0.00169 2.05253 R63 2.72696 -0.00127 -0.00114 0.00022 -0.00092 2.72604 R64 1.83961 -0.00014 0.00052 0.00051 0.00103 1.84064 R65 1.84044 -0.00090 -0.00060 0.00164 0.00105 1.84149 R66 2.52559 0.00054 0.00019 0.00228 0.00247 2.52806 R67 2.30211 0.00170 0.00083 -0.00010 0.00073 2.30285 R68 2.73943 0.00026 -0.00001 0.00302 0.00301 2.74244 R69 2.05870 -0.00011 0.00089 -0.00212 -0.00123 2.05747 R70 2.05860 -0.00001 -0.00015 0.00015 0.00000 2.05860 R71 2.06108 0.00012 -0.00008 0.00038 0.00030 2.06137 R72 2.89383 -0.00110 -0.00277 0.00179 -0.00098 2.89285 R73 2.08183 0.00005 0.00016 -0.00104 -0.00087 2.08096 R74 2.70004 -0.00030 -0.00063 0.00042 -0.00021 2.69983 R75 2.90802 -0.00177 -0.00367 0.00285 -0.00083 2.90719 R76 2.90936 0.00071 0.00113 -0.00115 -0.00001 2.90935 R77 2.06756 0.00022 0.00031 -0.00079 -0.00047 2.06709 R78 2.69322 -0.00090 -0.00129 0.00239 0.00110 2.69432 R79 2.67034 0.00004 0.00014 0.00094 0.00108 2.67142 R80 2.91903 0.00039 0.00046 -0.00084 -0.00038 2.91866 R81 2.06743 0.00020 0.00036 -0.00108 -0.00072 2.06671 R82 2.66302 -0.00030 -0.00012 0.00049 0.00036 2.66338 R83 2.90959 -0.00074 -0.00082 -0.00168 -0.00250 2.90709 R84 2.07154 0.00024 -0.00014 -0.00003 -0.00017 2.07137 R85 2.67053 0.00015 0.00010 0.00132 0.00142 2.67196 R86 2.06651 0.00074 0.00076 -0.00051 0.00025 2.06676 R87 1.83302 -0.00004 0.00035 0.00081 0.00116 1.83418 R88 1.83754 0.00002 0.00038 0.00081 0.00119 1.83873 R89 1.84114 -0.00032 -0.00043 0.00189 0.00146 1.84261 R90 2.53107 0.00059 0.00099 0.00053 0.00153 2.53260 R91 2.29112 0.00016 0.00038 -0.00059 -0.00021 2.29091 R92 2.71680 0.00007 0.00008 0.00190 0.00197 2.71878 R93 2.06103 0.00003 0.00003 0.00000 0.00003 2.06106 R94 2.06080 0.00017 0.00043 -0.00066 -0.00023 2.06057 R95 2.06659 0.00022 0.00038 -0.00060 -0.00022 2.06637 R96 2.06362 0.00002 -0.00018 0.00021 0.00004 2.06366 R97 2.06256 0.00011 0.00018 -0.00009 0.00009 2.06266 R98 2.05646 0.00013 0.00009 -0.00003 0.00006 2.05652 A1 2.17220 -0.00140 -0.00181 0.00282 0.00123 2.17343 A2 2.19470 0.00121 -0.00017 -0.00281 -0.00301 2.19168 A3 2.64421 0.00062 -0.00341 0.00865 0.00526 2.64947 A4 1.91510 0.00017 0.00157 -0.00023 0.00114 1.91624 A5 0.78168 0.00071 0.00192 -0.01576 -0.01381 0.76786 A6 1.92226 0.00039 -0.00192 -0.00127 -0.00324 1.91902 A7 1.95281 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-0.00088 0.91872 D214 -1.14034 -0.00006 0.00146 -0.00347 -0.00201 -1.14235 D215 3.12374 0.00005 0.00294 -0.00409 -0.00115 3.12259 D216 -1.22819 0.00052 0.00380 -0.00245 0.00135 -1.22684 D217 2.99506 0.00033 0.00337 -0.00315 0.00022 2.99528 D218 0.97595 0.00044 0.00485 -0.00377 0.00109 0.97704 D219 -1.02624 0.00030 0.00237 -0.00199 0.00039 -1.02586 D220 -3.11523 0.00005 0.00166 -0.00298 -0.00132 -3.11655 D221 1.06380 0.00029 0.00136 -0.00298 -0.00162 1.06218 D222 -2.81306 -0.00022 -0.00561 0.00721 0.00160 -2.81146 D223 -0.71839 0.00046 -0.00323 0.00803 0.00480 -0.71359 D224 1.31997 -0.00008 -0.00462 0.00808 0.00346 1.32343 D225 -0.87448 0.00007 -0.00206 0.00425 0.00219 -0.87228 D226 1.19488 -0.00009 0.00128 -0.00116 0.00012 1.19500 D227 -3.03850 -0.00005 0.00042 0.00014 0.00056 -3.03794 D228 1.18031 0.00021 -0.00232 0.00673 0.00441 1.18472 D229 -3.03352 0.00005 0.00102 0.00133 0.00234 -3.03118 D230 -0.98371 0.00008 0.00015 0.00263 0.00278 -0.98093 D231 -3.04693 0.00004 -0.00293 0.00525 0.00232 -3.04461 D232 -0.97757 -0.00012 0.00041 -0.00016 0.00025 -0.97732 D233 1.07224 -0.00009 -0.00046 0.00115 0.00069 1.07293 D234 -0.92239 0.00006 -0.00054 0.00294 0.00240 -0.91998 D235 1.25315 0.00004 0.00017 0.00319 0.00336 1.25651 D236 -2.95592 0.00005 0.00056 0.00115 0.00171 -2.95421 D237 -1.14346 -0.00017 -0.00036 -0.00356 -0.00391 -1.14737 D238 0.92897 -0.00035 -0.00058 -0.00233 -0.00291 0.92607 D239 3.05475 -0.00026 -0.00058 -0.00253 -0.00311 3.05163 D240 3.07028 -0.00013 -0.00224 -0.00172 -0.00396 3.06632 D241 -1.14047 -0.00031 -0.00247 -0.00049 -0.00296 -1.14343 D242 0.98530 -0.00022 -0.00246 -0.00070 -0.00316 0.98214 D243 1.03645 0.00007 0.00091 -0.00422 -0.00332 1.03313 D244 3.10889 -0.00011 0.00068 -0.00299 -0.00231 3.10658 D245 -1.04852 -0.00002 0.00068 -0.00320 -0.00252 -1.05104 D246 1.39854 -0.00045 -0.03390 0.05547 0.02157 1.42012 D247 -0.75418 -0.00059 -0.03290 0.05325 0.02034 -0.73384 D248 -2.81181 -0.00035 -0.03312 0.05565 0.02255 -2.78927 D249 0.10761 -0.00089 -0.02636 0.01457 -0.01169 0.09592 D250 -3.03991 0.00111 0.01402 0.01271 0.02663 -3.01327 D251 2.78850 0.00001 0.01066 -0.02342 -0.01276 2.77574 D252 -1.41865 0.00010 0.01105 -0.02417 -0.01311 -1.43176 D253 0.72327 -0.00016 0.01026 -0.02346 -0.01320 0.71007 Item Value Threshold Converged? Maximum Force 0.016187 0.000450 NO RMS Force 0.002422 0.000300 NO Maximum Displacement 0.426046 0.001800 NO RMS Displacement 0.077378 0.001200 NO Predicted change in Energy=-2.468067D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:33:40 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.636266 0.875114 1.009103 2 6 0 -5.568319 -0.866149 -0.295196 3 6 0 -6.489547 -0.400052 -1.424784 4 6 0 -7.895436 -0.151077 -0.848279 5 6 0 -7.785297 0.793593 0.321907 6 1 0 -6.572198 -1.206898 -2.159106 7 1 0 -8.499904 0.311267 -1.639051 8 1 0 -8.589478 1.479451 0.559628 9 1 0 -5.906545 -1.832149 0.087122 10 8 0 -5.553820 0.071807 0.803116 11 8 0 -4.192652 -0.896503 -0.581824 12 8 0 -5.995634 0.750118 -2.095679 13 1 0 -5.473240 1.289523 -1.478310 14 8 0 -8.400531 -1.440805 -0.498062 15 1 0 -9.275320 -1.335115 -0.090240 16 6 0 -6.314830 1.900313 2.043783 17 8 0 -7.381602 2.581606 2.449768 18 8 0 -5.166050 2.101220 2.435878 19 6 0 -7.149427 3.620942 3.429794 20 1 0 -8.132524 4.034366 3.647596 21 1 0 -6.699168 3.193746 4.328120 22 1 0 -6.489582 4.386173 3.014575 23 6 0 -2.422668 -0.358068 -2.022357 24 6 0 -1.325952 -1.685356 -0.317993 25 6 0 -1.686783 -2.842373 -1.281749 26 6 0 -3.150605 -2.733475 -1.804506 27 6 0 -3.649087 -1.279450 -1.844677 28 1 0 -1.806445 -0.699458 -2.857666 29 1 0 -1.609916 -3.773220 -0.700467 30 1 0 -3.115521 -3.100915 -2.838117 31 1 0 -4.371047 -1.137498 -2.648867 32 1 0 -1.834909 -1.854169 0.637556 33 8 0 -1.702161 -0.405421 -0.785757 34 8 0 0.069179 -1.697745 0.021271 35 8 0 -0.841107 -2.871596 -2.417347 36 1 0 0.057185 -3.176587 -2.149671 37 8 0 -4.087440 -3.450803 -1.017766 38 1 0 -4.001829 -4.395946 -1.221123 39 6 0 -2.895832 1.064549 -2.278375 40 8 0 -2.927122 1.302119 -3.581460 41 8 0 -3.259242 1.849063 -1.415487 42 6 0 1.707219 0.068465 0.241395 43 6 0 3.774347 -1.177528 0.101236 44 6 0 3.393091 -1.282618 -1.386193 45 6 0 1.931228 -1.699026 -1.592245 46 6 0 0.936455 -0.830705 -0.742310 47 1 0 2.173510 0.872445 -0.333937 48 1 0 4.044866 -2.040148 -1.836264 49 1 0 1.717281 -1.544764 -2.652382 50 1 0 0.343501 -0.189405 -1.387964 51 1 0 4.034299 -2.156027 0.505323 52 8 0 2.699649 -0.694824 0.924506 53 8 0 4.871073 -0.304494 0.186342 54 8 0 3.529159 -0.026064 -2.037057 55 1 0 4.403797 0.318292 -1.781808 56 8 0 1.745847 -3.095770 -1.345040 57 1 0 1.380615 -3.170259 -0.444676 58 6 0 0.709845 0.748224 1.186122 59 8 0 0.436428 0.333802 2.428370 60 8 0 0.055523 1.667429 0.725750 61 6 0 1.038604 -0.784480 3.130454 62 1 0 0.995994 -1.687565 2.523794 63 1 0 2.066404 -0.556084 3.410050 64 1 0 0.424912 -0.895804 4.025386 65 6 0 7.246067 -0.587862 0.532070 66 6 0 7.537129 1.759179 0.826041 67 6 0 6.201273 1.913519 1.575653 68 6 0 5.787434 0.578238 2.232311 69 6 0 5.867938 -0.557553 1.197870 70 1 0 7.994613 -0.782815 1.315845 71 1 0 5.436242 2.184494 0.842586 72 1 0 6.487062 0.356226 3.046386 73 1 0 5.664526 -1.517463 1.680926 74 1 0 7.730132 2.639134 0.205598 75 8 0 7.520372 0.667972 -0.091462 76 8 0 8.533413 1.604809 1.817001 77 1 0 9.400435 1.802172 1.427901 78 8 0 6.274931 2.986620 2.486390 79 1 0 7.064649 2.832536 3.033525 80 8 0 4.501794 0.639883 2.817591 81 1 0 3.856313 0.510644 2.098284 82 6 0 7.349160 -1.709693 -0.515596 83 8 0 8.438225 -1.796093 -1.291863 84 8 0 6.476894 -2.543384 -0.632947 85 6 0 9.604986 -0.966546 -1.148967 86 1 0 10.405844 -1.520333 -1.640394 87 1 0 9.452180 -0.005195 -1.640333 88 1 0 9.865517 -0.810387 -0.098524 89 6 0 -3.534115 2.549869 -4.004241 90 1 0 -4.581671 2.566490 -3.696177 91 1 0 -2.997142 3.393079 -3.566005 92 1 0 -3.449924 2.554743 -5.089234 93 19 0 -3.000339 1.260632 1.180597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1090890 0.0225617 0.0206069 Leave Link 202 at Thu Oct 23 04:33:40 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8781.1948106039 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:33:40 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 745 745 751 768 770 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:33:43 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:33:43 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.015193 -0.007835 -0.004533 Rot= 1.000000 -0.000217 -0.000290 -0.000302 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.86401554752 Leave Link 401 at Thu Oct 23 04:34:01 2014, MaxMem= 1048576000 cpu: 142.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06316312472 DIIS: error= 2.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06316312472 IErMin= 1 ErrMin= 2.31D-03 ErrMax= 2.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 1.16D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.880 Goal= None Shift= 0.000 GapD= 0.880 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.22D-04 MaxDP=1.50D-02 OVMax= 1.72D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.22D-04 CP: 1.00D+00 E= -3496.08444970402 Delta-E= -0.021286579295 Rises=F Damp=F DIIS: error= 2.89D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.08444970402 IErMin= 2 ErrMin= 2.89D-04 ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-04 BMatP= 1.16D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: -0.563D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.562D-01 0.106D+01 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=3.74D-05 MaxDP=1.85D-03 DE=-2.13D-02 OVMax= 3.37D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.39D-05 CP: 1.00D+00 1.07D+00 E= -3496.08457900480 Delta-E= -0.000129300777 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.08457900480 IErMin= 3 ErrMin= 2.55D-04 ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 2.18D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: -0.422D-01 0.569D+00 0.473D+00 Coeff-En: 0.000D+00 0.252D+00 0.748D+00 Coeff: -0.421D-01 0.568D+00 0.474D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=1.66D-03 DE=-1.29D-04 OVMax= 2.26D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 1.00D+00 1.08D+00 5.33D-01 E= -3496.08474618839 Delta-E= -0.000167183594 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.08474618839 IErMin= 4 ErrMin= 1.37D-04 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 2.18D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: -0.154D-01 0.183D+00 0.263D+00 0.570D+00 Coeff-En: 0.000D+00 0.000D+00 0.231D-01 0.977D+00 Coeff: -0.154D-01 0.182D+00 0.263D+00 0.570D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=5.58D-06 MaxDP=7.63D-04 DE=-1.67D-04 OVMax= 1.12D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.24D-06 CP: 1.00D+00 1.08D+00 5.88D-01 7.26D-01 E= -3496.08476024304 Delta-E= -0.000014054654 Rises=F Damp=F DIIS: error= 6.67D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.08476024304 IErMin= 5 ErrMin= 6.67D-05 ErrMax= 6.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-06 BMatP= 2.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-02 0.633D-01 0.124D+00 0.361D+00 0.458D+00 Coeff: -0.578D-02 0.633D-01 0.124D+00 0.361D+00 0.458D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=3.73D-04 DE=-1.41D-05 OVMax= 5.08D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 1.00D+00 1.08D+00 5.98D-01 7.85D-01 6.18D-01 E= -3496.08476299140 Delta-E= -0.000002748355 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.08476299140 IErMin= 6 ErrMin= 1.94D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-07 BMatP= 3.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-03-0.115D-02 0.197D-01 0.992D-01 0.270D+00 0.613D+00 Coeff: -0.250D-03-0.115D-02 0.197D-01 0.992D-01 0.270D+00 0.613D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=7.50D-07 MaxDP=8.42D-05 DE=-2.75D-06 OVMax= 1.39D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.75D-07 CP: 1.00D+00 1.08D+00 6.04D-01 7.98D-01 6.84D-01 CP: 7.08D-01 E= -3496.08476327512 Delta-E= -0.000000283719 Rises=F Damp=F DIIS: error= 2.94D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.08476327512 IErMin= 7 ErrMin= 2.94D-06 ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-08 BMatP= 3.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-03-0.742D-02-0.201D-02 0.176D-01 0.103D+00 0.333D+00 Coeff-Com: 0.556D+00 Coeff: 0.450D-03-0.742D-02-0.201D-02 0.176D-01 0.103D+00 0.333D+00 Coeff: 0.556D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=2.27D-05 DE=-2.84D-07 OVMax= 3.01D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 1.00D+00 1.08D+00 6.04D-01 8.03D-01 6.97D-01 CP: 7.56D-01 7.17D-01 E= -3496.08476330641 Delta-E= -0.000000031296 Rises=F Damp=F DIIS: error= 9.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.08476330641 IErMin= 8 ErrMin= 9.13D-07 ErrMax= 9.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 3.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-03-0.335D-02-0.308D-02-0.266D-02 0.189D-01 0.894D-01 Coeff-Com: 0.264D+00 0.636D+00 Coeff: 0.231D-03-0.335D-02-0.308D-02-0.266D-02 0.189D-01 0.894D-01 Coeff: 0.264D+00 0.636D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=8.65D-08 MaxDP=8.08D-06 DE=-3.13D-08 OVMax= 1.47D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.60D-08 CP: 1.00D+00 1.08D+00 6.04D-01 8.04D-01 7.02D-01 CP: 7.69D-01 7.72D-01 8.03D-01 E= -3496.08476330879 Delta-E= -0.000000002379 Rises=F Damp=F DIIS: error= 5.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.08476330879 IErMin= 9 ErrMin= 5.48D-07 ErrMax= 5.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-10 BMatP= 2.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.784D-04-0.988D-03-0.156D-02-0.399D-02-0.237D-02 0.938D-02 Coeff-Com: 0.846D-01 0.382D+00 0.533D+00 Coeff: 0.784D-04-0.988D-03-0.156D-02-0.399D-02-0.237D-02 0.938D-02 Coeff: 0.846D-01 0.382D+00 0.533D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=5.23D-06 DE=-2.38D-09 OVMax= 9.09D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 1.00D+00 1.08D+00 6.04D-01 8.05D-01 7.03D-01 CP: 7.72D-01 7.89D-01 8.65D-01 7.12D-01 E= -3496.08476330904 Delta-E= -0.000000000244 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.08476330904 IErMin=10 ErrMin= 2.53D-07 ErrMax= 2.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 7.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.738D-05-0.445D-05-0.422D-03-0.201D-02-0.475D-02-0.955D-02 Coeff-Com: 0.672D-02 0.127D+00 0.334D+00 0.548D+00 Coeff: 0.738D-05-0.445D-05-0.422D-03-0.201D-02-0.475D-02-0.955D-02 Coeff: 0.672D-02 0.127D+00 0.334D+00 0.548D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=2.13D-06 DE=-2.44D-10 OVMax= 3.87D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.96D-09 CP: 1.00D+00 1.08D+00 6.04D-01 8.05D-01 7.03D-01 CP: 7.73D-01 7.94D-01 8.87D-01 7.71D-01 6.71D-01 E= -3496.08476330874 Delta-E= 0.000000000300 Rises=F Damp=F DIIS: error= 8.89D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.08476330904 IErMin=11 ErrMin= 8.89D-08 ErrMax= 8.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-05 0.115D-03-0.816D-04-0.787D-03-0.267D-02-0.702D-02 Coeff-Com: -0.583D-02 0.337D-01 0.147D+00 0.353D+00 0.482D+00 Coeff: -0.440D-05 0.115D-03-0.816D-04-0.787D-03-0.267D-02-0.702D-02 Coeff: -0.583D-02 0.337D-01 0.147D+00 0.353D+00 0.482D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=5.41D-09 MaxDP=5.74D-07 DE= 3.00D-10 OVMax= 1.06D-06 SCF Done: E(RB3LYP) = -3496.08476331 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0075 KE= 3.470061199559D+03 PE=-2.573543479586D+04 EE= 9.988094022385D+03 Leave Link 502 at Thu Oct 23 04:38:45 2014, MaxMem= 1048576000 cpu: 2264.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:38:46 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 04:38:46 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 04:40:00 2014, MaxMem= 1048576000 cpu: 591.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.49157535D+00 5.13098561D-01 4.01810494D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003800734 -0.001594724 0.002912940 2 6 0.002021565 -0.002579600 0.000876746 3 6 0.000898383 0.000670273 -0.000251130 4 6 0.000528267 -0.001197759 0.000942114 5 6 0.000352870 0.002647072 -0.001601367 6 1 0.000200031 0.000399403 -0.000535778 7 1 -0.000179675 0.000184233 -0.000200613 8 1 -0.000286388 -0.000134592 0.000274936 9 1 -0.000483600 0.000155749 0.000214455 10 8 0.000079518 0.001582398 -0.003165421 11 8 0.000540793 0.000718309 -0.001534367 12 8 0.000902140 -0.001210518 -0.000169502 13 1 -0.000848802 -0.000144819 -0.000371120 14 8 -0.000552147 0.000764071 0.000526944 15 1 0.000414252 -0.000042807 -0.000277947 16 6 0.007473454 0.003099590 0.004139474 17 8 0.001189666 -0.001492303 0.000705811 18 8 -0.012120643 0.000143118 -0.001680691 19 6 0.000707819 0.000318518 -0.000109819 20 1 -0.000202550 -0.000166755 -0.000203361 21 1 -0.000036978 -0.000051217 -0.000041858 22 1 -0.000052235 -0.000067394 0.000042327 23 6 -0.003716922 -0.003998496 0.002519227 24 6 -0.000316578 -0.007317935 0.001739697 25 6 0.000889986 -0.000126053 -0.000122032 26 6 0.000177268 -0.001904343 0.000708068 27 6 -0.001375308 -0.000185087 0.000244435 28 1 0.000262379 -0.000306093 -0.000119725 29 1 0.000675936 0.000080739 0.000101076 30 1 0.000191838 -0.001161462 -0.000008147 31 1 -0.000862101 0.000410815 -0.000753616 32 1 -0.000382986 -0.000296471 0.000021589 33 8 0.002160333 0.005565149 -0.003963733 34 8 -0.004016189 0.009056302 -0.003591143 35 8 -0.000323176 0.001230982 0.000379136 36 1 -0.001771359 0.001069831 0.000632353 37 8 0.001083968 -0.001340816 -0.000674297 38 1 0.000020205 0.000481337 -0.000044270 39 6 0.003087472 0.001463854 0.001293787 40 8 -0.001376067 0.000754774 -0.000302862 41 8 -0.000400878 0.000283095 -0.000910063 42 6 0.001473743 -0.000602718 0.002091349 43 6 0.001194457 0.001385890 -0.000134698 44 6 -0.000426132 0.000514244 0.001132265 45 6 -0.000638716 -0.000016615 -0.001346884 46 6 0.003957982 -0.002856855 -0.000697426 47 1 -0.000206314 0.000266705 0.000003650 48 1 0.000334269 -0.000131422 -0.000467452 49 1 -0.000117326 -0.000004698 -0.000307059 50 1 0.000377760 -0.000238845 0.000146317 51 1 0.000084868 -0.001104997 0.000487705 52 8 -0.000658545 -0.000957354 0.001469316 53 8 -0.000056425 -0.001406851 -0.000823710 54 8 0.000939408 -0.000173981 -0.000269147 55 1 -0.000477639 -0.000389831 -0.000014581 56 8 -0.000886662 0.001176699 0.001025211 57 1 0.001070663 -0.000347240 0.000054304 58 6 -0.002728672 -0.002443126 -0.002238896 59 8 -0.000483699 0.000453045 0.000804724 60 8 -0.002872871 -0.000070880 0.002112830 61 6 0.000332137 0.000646262 -0.001154215 62 1 0.000113370 -0.000120717 -0.000437118 63 1 0.000864835 0.000372569 -0.000448710 64 1 0.000075805 0.000008918 -0.000085187 65 6 -0.000323498 0.000294649 0.000015572 66 6 0.000086053 -0.000461051 0.000112515 67 6 0.000173841 -0.000117325 0.000149729 68 6 -0.000396871 0.000368654 0.000192169 69 6 -0.000787247 0.000128653 -0.000182374 70 1 0.000169424 -0.000094346 0.000141004 71 1 -0.000293398 0.000211250 -0.000275308 72 1 0.000137340 0.000065504 0.000424826 73 1 -0.000080496 -0.000583177 0.000222070 74 1 0.000181929 0.000069059 -0.000453380 75 8 0.000963215 0.000585998 0.000058284 76 8 0.000648646 -0.000395940 -0.000617828 77 1 -0.000597522 -0.000040267 0.000234203 78 8 0.000229033 -0.000127041 0.000204918 79 1 -0.000423205 0.000101063 -0.000345695 80 8 0.000386502 -0.001107328 -0.000445007 81 1 0.000330610 0.000687056 0.000886409 82 6 -0.001057532 0.000713980 -0.000111717 83 8 0.001020848 0.000236456 -0.000100627 84 8 -0.000436597 0.000255525 0.000638350 85 6 -0.000746402 -0.000214678 0.000400410 86 1 -0.000026633 -0.000041810 -0.000062477 87 1 -0.000190596 0.000269115 -0.000074743 88 1 -0.000105942 0.000031437 0.000211188 89 6 0.000060195 0.000146590 0.000537702 90 1 0.000008026 -0.000298112 -0.000331994 91 1 0.000148005 -0.000059537 -0.000011363 92 1 0.000243062 -0.000145329 -0.000102932 93 19 0.008660087 -0.000197618 0.000141257 ------------------------------------------------------------------- Cartesian Forces: Max 0.012120643 RMS 0.001671073 Leave Link 716 at Thu Oct 23 04:40:00 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014249531 RMS 0.001906346 Search for a local minimum. Step number 27 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19063D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 DE= -2.34D-03 DEPred=-2.47D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 1.4090D+00 1.0139D+00 Trust test= 9.49D-01 RLast= 3.38D-01 DXMaxT set to 1.01D+00 ITU= 1 -1 1 0 1 0 1 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00312 0.00334 0.00368 0.00445 Eigenvalues --- 0.00476 0.00505 0.00525 0.00557 0.00677 Eigenvalues --- 0.00789 0.00819 0.00951 0.01157 0.01207 Eigenvalues --- 0.01334 0.01364 0.01406 0.01441 0.01485 Eigenvalues --- 0.01540 0.01556 0.01562 0.01567 0.01581 Eigenvalues --- 0.01590 0.01609 0.01622 0.01683 0.01693 Eigenvalues --- 0.01714 0.01727 0.01798 0.01814 0.02030 Eigenvalues --- 0.02252 0.02270 0.02273 0.02412 0.02474 Eigenvalues --- 0.02497 0.02837 0.02852 0.02998 0.03116 Eigenvalues --- 0.03150 0.03290 0.03489 0.03619 0.03808 Eigenvalues --- 0.04141 0.04315 0.04335 0.04407 0.04469 Eigenvalues --- 0.04552 0.04636 0.04672 0.04809 0.04822 Eigenvalues --- 0.04899 0.04932 0.04961 0.05009 0.05095 Eigenvalues --- 0.05208 0.05264 0.05299 0.05385 0.05476 Eigenvalues --- 0.05550 0.05682 0.05747 0.05805 0.06254 Eigenvalues --- 0.06288 0.06452 0.06484 0.06559 0.06648 Eigenvalues --- 0.06777 0.06826 0.06922 0.07047 0.07100 Eigenvalues --- 0.07146 0.07171 0.07261 0.07290 0.07353 Eigenvalues --- 0.07389 0.07675 0.07922 0.08226 0.08477 Eigenvalues --- 0.08598 0.09173 0.09327 0.09463 0.10152 Eigenvalues --- 0.10219 0.10292 0.10303 0.10409 0.10440 Eigenvalues --- 0.10614 0.10760 0.10819 0.10841 0.10947 Eigenvalues --- 0.11156 0.11339 0.11898 0.12282 0.12641 Eigenvalues --- 0.13268 0.14221 0.14467 0.14698 0.15345 Eigenvalues --- 0.15677 0.15850 0.15875 0.15951 0.15969 Eigenvalues --- 0.15987 0.15990 0.15993 0.15997 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16010 0.16013 0.16034 0.16073 Eigenvalues --- 0.16200 0.16430 0.16887 0.17081 0.17352 Eigenvalues --- 0.17608 0.17720 0.17974 0.18220 0.18580 Eigenvalues --- 0.18900 0.19203 0.19323 0.19535 0.20036 Eigenvalues --- 0.20157 0.20298 0.20778 0.20876 0.22169 Eigenvalues --- 0.22930 0.23442 0.23687 0.24472 0.24615 Eigenvalues --- 0.24736 0.24887 0.24973 0.25004 0.25025 Eigenvalues --- 0.25117 0.25304 0.25355 0.25512 0.25623 Eigenvalues --- 0.25905 0.26024 0.26220 0.26282 0.26566 Eigenvalues --- 0.26752 0.26790 0.27406 0.27757 0.28313 Eigenvalues --- 0.28861 0.29024 0.29278 0.29696 0.30347 Eigenvalues --- 0.30834 0.31110 0.31269 0.31384 0.31431 Eigenvalues --- 0.31463 0.31653 0.31698 0.31751 0.31761 Eigenvalues --- 0.31790 0.31855 0.31924 0.31941 0.31963 Eigenvalues --- 0.31977 0.32137 0.32166 0.32455 0.33177 Eigenvalues --- 0.34018 0.34026 0.34058 0.34096 0.34130 Eigenvalues --- 0.34212 0.34218 0.34236 0.34256 0.34272 Eigenvalues --- 0.34321 0.34384 0.34393 0.37494 0.38982 Eigenvalues --- 0.39405 0.39863 0.39970 0.40397 0.41288 Eigenvalues --- 0.41528 0.41818 0.42311 0.42564 0.42718 Eigenvalues --- 0.43170 0.43574 0.43830 0.43958 0.44064 Eigenvalues --- 0.44147 0.44268 0.44469 0.44768 0.45610 Eigenvalues --- 0.45696 0.45752 0.46055 0.46243 0.47718 Eigenvalues --- 0.48776 0.51021 0.51584 0.53704 0.54242 Eigenvalues --- 0.55123 0.56070 0.56304 0.57127 0.57614 Eigenvalues --- 0.57673 0.57977 0.58114 0.58225 0.58296 Eigenvalues --- 0.64123 0.67021 0.71907 0.94247 0.96470 Eigenvalues --- 0.97502 1.28515 4.14704 RFO step: Lambda=-3.66049681D-03 EMin= 1.90620637D-03 Quartic linear search produced a step of 0.01793. Iteration 1 RMS(Cart)= 0.12553282 RMS(Int)= 0.00148144 Iteration 2 RMS(Cart)= 0.00742835 RMS(Int)= 0.00008861 Iteration 3 RMS(Cart)= 0.00001290 RMS(Int)= 0.00008852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008852 ITry= 1 IFail=0 DXMaxC= 6.43D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53474 0.00136 0.00000 0.00017 0.00019 2.53493 R2 2.57684 -0.00026 -0.00001 0.00212 0.00209 2.57894 R3 2.81874 0.00178 -0.00003 0.00421 0.00416 2.82291 R4 6.91702 0.00521 0.00016 0.01108 0.01124 6.92826 R5 2.89188 -0.00090 -0.00002 0.00035 0.00031 2.89219 R6 2.06467 0.00009 0.00003 0.00146 0.00149 2.06616 R7 2.72950 0.00189 0.00005 0.00592 0.00592 2.73542 R8 2.65608 -0.00429 -0.00004 -0.00062 -0.00066 2.65542 R9 2.90973 0.00025 0.00004 0.00433 0.00438 2.91411 R10 2.06755 0.00005 -0.00002 -0.00009 -0.00010 2.06745 R11 2.68377 -0.00083 0.00001 -0.00232 -0.00231 2.68146 R12 2.84958 0.00186 -0.00001 -0.00193 -0.00189 2.84769 R13 2.07394 0.00032 -0.00001 0.00136 0.00135 2.07528 R14 2.69984 -0.00054 0.00004 -0.00017 -0.00012 2.69972 R15 2.04721 0.00019 0.00000 0.00056 0.00056 2.04777 R16 2.69702 -0.00100 -0.00008 -0.00174 -0.00182 2.69520 R17 1.83702 -0.00077 0.00001 -0.00172 -0.00170 1.83532 R18 1.83483 -0.00049 0.00003 -0.00036 -0.00033 1.83450 R19 2.51198 -0.00192 0.00015 -0.00122 -0.00107 2.51091 R20 2.32505 -0.00939 -0.00001 -0.01698 -0.01697 2.30808 R21 6.58431 0.00020 0.00038 0.01007 0.01041 6.59472 R22 2.73493 -0.00012 -0.00001 -0.00095 -0.00096 2.73397 R23 4.98996 0.00371 0.00045 0.02318 0.02367 5.01363 R24 2.05697 0.00008 0.00000 0.00038 0.00039 2.05736 R25 2.06337 -0.00003 0.00001 0.00032 0.00032 2.06369 R26 2.06437 -0.00010 0.00001 -0.00005 -0.00004 2.06434 R27 2.91816 -0.00323 0.00013 0.01553 0.01563 2.93379 R28 2.06493 0.00033 -0.00003 0.00031 0.00028 2.06520 R29 2.70604 -0.00440 -0.00002 0.00002 0.00005 2.70609 R30 2.87417 0.00142 0.00002 0.00427 0.00429 2.87845 R31 2.92616 -0.00129 -0.00007 -0.00948 -0.00957 2.91659 R32 2.07062 0.00024 -0.00003 -0.00041 -0.00044 2.07018 R33 2.67152 0.00090 0.00000 0.00021 0.00025 2.67177 R34 2.71335 -0.00416 0.00011 0.00796 0.00807 2.72142 R35 2.94453 0.00039 0.00003 -0.00347 -0.00345 2.94108 R36 2.07893 0.00003 -0.00002 -0.00061 -0.00063 2.07830 R37 2.67622 -0.00211 -0.00001 -0.00660 -0.00661 2.66961 R38 2.90569 0.00357 0.00000 0.01277 0.01276 2.91845 R39 2.07405 0.00040 -0.00001 0.00121 0.00120 2.07525 R40 2.67993 -0.00069 -0.00002 -0.00271 -0.00273 2.67720 R41 2.05980 0.00118 0.00000 0.00460 0.00460 2.06440 R42 2.72997 -0.00412 0.00005 0.00495 0.00500 2.73497 R43 1.86270 -0.00177 -0.00001 -0.00465 -0.00467 1.85803 R44 1.83409 -0.00046 0.00002 -0.00048 -0.00046 1.83362 R45 2.50376 0.00030 0.00000 0.00035 0.00035 2.50411 R46 2.30833 -0.00034 -0.00002 -0.00170 -0.00172 2.30662 R47 2.74112 -0.00053 0.00001 -0.00142 -0.00142 2.73970 R48 2.90936 -0.00361 -0.00010 0.00107 0.00097 2.91033 R49 2.06562 0.00011 -0.00001 0.00021 0.00020 2.06582 R50 2.69521 -0.00011 -0.00001 0.00108 0.00107 2.69628 R51 2.89649 0.00165 0.00005 -0.00130 -0.00125 2.89523 R52 2.90849 0.00226 -0.00004 -0.00241 -0.00245 2.90604 R53 2.05999 0.00119 0.00000 0.00455 0.00454 2.06454 R54 2.71605 0.00051 0.00003 0.00034 0.00036 2.71642 R55 2.65386 -0.00124 -0.00005 -0.00489 -0.00495 2.64892 R56 2.89868 0.00137 -0.00002 0.00236 0.00235 2.90103 R57 2.07115 0.00048 -0.00001 0.00150 0.00149 2.07264 R58 2.68651 -0.00032 0.00002 -0.00044 -0.00042 2.68609 R59 2.96750 -0.00120 0.00016 0.00481 0.00498 2.97247 R60 2.06444 0.00032 -0.00002 0.00056 0.00054 2.06498 R61 2.70328 -0.00065 -0.00001 -0.00241 -0.00242 2.70086 R62 2.05253 -0.00043 -0.00003 -0.00338 -0.00341 2.04912 R63 2.72604 -0.00010 -0.00002 -0.00092 -0.00093 2.72510 R64 1.84064 -0.00057 0.00002 -0.00080 -0.00078 1.83986 R65 1.84149 -0.00032 0.00002 0.00005 0.00007 1.84155 R66 2.52806 -0.00183 0.00004 -0.00009 -0.00005 2.52801 R67 2.30285 0.00069 0.00001 0.00171 0.00173 2.30457 R68 2.74244 -0.00115 0.00005 0.00021 0.00026 2.74270 R69 2.05747 0.00034 -0.00002 0.00003 0.00000 2.05748 R70 2.05860 0.00078 0.00000 0.00203 0.00203 2.06063 R71 2.06137 -0.00011 0.00001 -0.00013 -0.00013 2.06125 R72 2.89285 -0.00118 -0.00002 -0.00546 -0.00547 2.88739 R73 2.08096 0.00023 -0.00002 0.00077 0.00075 2.08171 R74 2.69983 -0.00008 0.00000 -0.00081 -0.00081 2.69902 R75 2.90719 -0.00163 -0.00001 -0.00782 -0.00783 2.89936 R76 2.90935 0.00060 0.00000 0.00262 0.00262 2.91197 R77 2.06709 0.00035 -0.00001 0.00123 0.00122 2.06830 R78 2.69432 -0.00109 0.00002 -0.00306 -0.00304 2.69128 R79 2.67142 -0.00019 0.00002 0.00004 0.00006 2.67148 R80 2.91866 0.00055 -0.00001 0.00086 0.00085 2.91950 R81 2.06671 0.00044 -0.00001 0.00111 0.00110 2.06782 R82 2.66338 -0.00012 0.00001 0.00023 0.00024 2.66362 R83 2.90709 0.00053 -0.00004 0.00109 0.00105 2.90814 R84 2.07137 0.00039 0.00000 0.00180 0.00180 2.07317 R85 2.67196 -0.00049 0.00003 0.00025 0.00027 2.67223 R86 2.06676 0.00062 0.00000 0.00294 0.00294 2.06971 R87 1.83418 -0.00063 0.00002 -0.00087 -0.00085 1.83333 R88 1.83873 -0.00056 0.00002 -0.00065 -0.00063 1.83810 R89 1.84261 -0.00096 0.00003 -0.00063 -0.00060 1.84201 R90 2.53260 -0.00027 0.00003 0.00078 0.00081 2.53341 R91 2.29091 0.00008 0.00000 0.00011 0.00011 2.29102 R92 2.71878 -0.00079 0.00004 -0.00139 -0.00135 2.71742 R93 2.06106 0.00003 0.00000 0.00023 0.00023 2.06129 R94 2.06057 0.00030 0.00000 0.00127 0.00126 2.06183 R95 2.06637 0.00018 0.00000 0.00048 0.00047 2.06685 R96 2.06366 -0.00010 0.00000 -0.00030 -0.00030 2.06336 R97 2.06266 0.00002 0.00000 0.00012 0.00012 2.06278 R98 2.05652 0.00012 0.00000 0.00047 0.00048 2.05700 A1 2.17343 -0.00239 0.00002 -0.00317 -0.00322 2.17021 A2 2.19168 0.00138 -0.00005 0.00202 0.00198 2.19366 A3 2.64947 0.00062 0.00009 0.00075 0.00082 2.65029 A4 1.91624 0.00104 0.00002 0.00048 0.00049 1.91673 A5 0.76786 0.00241 -0.00025 -0.00618 -0.00630 0.76157 A6 1.91902 0.00074 -0.00006 -0.00945 -0.00958 1.90944 A7 1.94931 0.00091 -0.00006 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0.00023 0.00009 -0.00298 -0.00290 0.86719 D161 2.94540 0.00032 -0.00014 -0.00741 -0.00755 2.93785 D162 -1.32549 0.00090 -0.00023 -0.00470 -0.00494 -1.33043 D163 2.94423 -0.00003 0.00008 -0.00470 -0.00462 2.93961 D164 -1.26364 0.00006 -0.00015 -0.00913 -0.00928 -1.27292 D165 0.74865 0.00064 -0.00024 -0.00643 -0.00667 0.74199 D166 -1.24730 -0.00027 0.00015 -0.00748 -0.00734 -1.25464 D167 0.82801 -0.00019 -0.00008 -0.01191 -0.01199 0.81602 D168 2.84030 0.00040 -0.00017 -0.00920 -0.00938 2.83092 D169 0.83827 0.00003 0.00011 0.01026 0.01037 0.84865 D170 2.97374 -0.00013 0.00008 0.01552 0.01560 2.98934 D171 -1.24752 0.00009 0.00011 0.01347 0.01357 -1.23395 D172 -2.23430 0.00388 0.00024 0.00289 0.00312 -2.23118 D173 -0.15310 -0.00111 0.00028 0.00595 0.00622 -0.14688 D174 1.93236 0.00019 0.00005 0.00240 0.00245 1.93481 D175 2.00109 0.00317 0.00045 0.00226 0.00271 2.00380 D176 -2.20090 -0.00182 0.00049 0.00533 0.00581 -2.19508 D177 -0.11543 -0.00051 0.00026 0.00178 0.00204 -0.11339 D178 -0.03810 0.00265 0.00037 0.00059 0.00096 -0.03713 D179 2.04310 -0.00233 0.00041 0.00366 0.00406 2.04716 D180 -2.15462 -0.00103 0.00018 0.00011 0.00029 -2.15433 D181 1.74015 -0.00174 0.00058 -0.00267 -0.00210 1.73805 D182 -0.46531 0.00026 0.00049 -0.00204 -0.00154 -0.46685 D183 -2.53172 -0.00034 0.00046 0.00083 0.00128 -2.53044 D184 2.23239 -0.00014 0.00027 -0.02411 -0.02383 2.20856 D185 -1.95471 -0.00059 0.00029 -0.02522 -0.02495 -1.97965 D186 0.13360 0.00034 0.00026 -0.01867 -0.01841 0.11519 D187 0.03495 0.00075 0.00094 -0.01929 -0.01825 0.01670 D188 3.07521 0.00106 -0.00129 0.03725 0.03586 3.11107 D189 -0.89702 0.00021 0.00024 0.00788 0.00812 -0.88890 D190 1.25311 -0.00059 0.00027 0.00403 0.00430 1.25741 D191 -2.96889 -0.00018 0.00024 0.00581 0.00605 -2.96284 D192 -3.14048 0.00097 0.00002 0.01883 0.01886 -3.12162 D193 1.07870 -0.00024 0.00001 0.00996 0.00998 1.08868 D194 -1.04631 0.00009 0.00003 0.01366 0.01370 -1.03262 D195 1.05528 0.00061 0.00001 0.01233 0.01234 1.06762 D196 -1.00872 -0.00061 0.00001 0.00346 0.00345 -1.00527 D197 -3.13374 -0.00028 0.00002 0.00716 0.00717 -3.12657 D198 -1.07014 0.00100 0.00003 0.01952 0.01956 -1.05058 D199 -3.13414 -0.00022 0.00002 0.01064 0.01067 -3.12347 D200 1.02403 0.00011 0.00004 0.01434 0.01439 1.03842 D201 1.06150 0.00077 0.00001 -0.00119 -0.00117 1.06033 D202 -1.00670 -0.00002 0.00000 -0.00768 -0.00769 -1.01439 D203 -3.07109 -0.00046 -0.00001 -0.00730 -0.00732 -3.07841 D204 3.02344 0.00016 0.00017 0.03299 0.03309 3.05653 D205 -0.15133 0.00006 -0.00054 -0.04465 -0.04508 -0.19641 D206 -1.19200 -0.00001 0.00017 0.03201 0.03210 -1.15991 D207 1.91641 -0.00011 -0.00054 -0.04563 -0.04608 1.87034 D208 0.88926 -0.00017 0.00016 0.03034 0.03039 0.91965 D209 -2.28551 -0.00027 -0.00055 -0.04730 -0.04778 -2.33329 D210 2.94986 0.00005 -0.00002 0.00162 0.00159 2.95145 D211 0.88879 -0.00011 -0.00004 -0.00078 -0.00083 0.88796 D212 -1.12945 -0.00003 -0.00003 0.00047 0.00043 -1.12902 D213 0.91872 0.00012 -0.00002 0.00337 0.00335 0.92207 D214 -1.14235 -0.00004 -0.00004 0.00096 0.00093 -1.14142 D215 3.12259 0.00004 -0.00002 0.00222 0.00220 3.12479 D216 -1.22684 0.00037 0.00002 0.00945 0.00948 -1.21735 D217 2.99528 0.00020 0.00000 0.00705 0.00706 3.00235 D218 0.97704 0.00029 0.00002 0.00830 0.00833 0.98537 D219 -1.02586 0.00023 0.00001 0.00267 0.00266 -1.02320 D220 -3.11655 0.00007 -0.00002 -0.00050 -0.00053 -3.11708 D221 1.06218 0.00037 -0.00003 0.00112 0.00108 1.06327 D222 -2.81146 -0.00009 0.00003 0.00187 0.00189 -2.80957 D223 -0.71359 0.00035 0.00009 0.01096 0.01105 -0.70254 D224 1.32343 -0.00011 0.00006 0.00500 0.00507 1.32849 D225 -0.87228 0.00020 0.00004 -0.00258 -0.00253 -0.87481 D226 1.19500 0.00003 0.00000 -0.00591 -0.00590 1.18910 D227 -3.03794 -0.00027 0.00001 -0.01073 -0.01072 -3.04866 D228 1.18472 0.00026 0.00008 0.00097 0.00105 1.18578 D229 -3.03118 0.00009 0.00004 -0.00236 -0.00232 -3.03350 D230 -0.98093 -0.00020 0.00005 -0.00718 -0.00714 -0.98807 D231 -3.04461 0.00015 0.00004 -0.00207 -0.00202 -3.04663 D232 -0.97732 -0.00002 0.00000 -0.00540 -0.00540 -0.98272 D233 1.07293 -0.00032 0.00001 -0.01022 -0.01021 1.06271 D234 -0.91998 -0.00002 0.00004 0.00184 0.00188 -0.91811 D235 1.25651 0.00005 0.00006 0.00107 0.00113 1.25763 D236 -2.95421 0.00005 0.00003 -0.00008 -0.00005 -2.95426 D237 -1.14737 0.00058 -0.00007 -0.00219 -0.00225 -1.14962 D238 0.92607 -0.00030 -0.00005 -0.00392 -0.00397 0.92210 D239 3.05163 -0.00031 -0.00006 -0.00833 -0.00839 3.04324 D240 3.06632 0.00065 -0.00007 0.00069 0.00063 3.06695 D241 -1.14343 -0.00023 -0.00005 -0.00104 -0.00109 -1.14452 D242 0.98214 -0.00024 -0.00006 -0.00545 -0.00551 0.97663 D243 1.03313 0.00099 -0.00006 0.00575 0.00570 1.03884 D244 3.10658 0.00011 -0.00004 0.00402 0.00398 3.11056 D245 -1.05104 0.00010 -0.00005 -0.00040 -0.00044 -1.05149 D246 1.42012 -0.00026 0.00039 0.01569 0.01608 1.43620 D247 -0.73384 -0.00041 0.00036 0.00884 0.00919 -0.72464 D248 -2.78927 -0.00027 0.00040 0.01257 0.01298 -2.77629 D249 0.09592 -0.00025 -0.00021 -0.03389 -0.03427 0.06165 D250 -3.01327 -0.00013 0.00048 0.04216 0.04281 -2.97046 D251 2.77574 0.00005 -0.00023 -0.00947 -0.00969 2.76605 D252 -1.43176 0.00013 -0.00024 -0.00908 -0.00931 -1.44107 D253 0.71007 -0.00007 -0.00024 -0.01149 -0.01173 0.69834 Item Value Threshold Converged? Maximum Force 0.014250 0.000450 NO RMS Force 0.001906 0.000300 NO Maximum Displacement 0.643098 0.001800 NO RMS Displacement 0.128934 0.001200 NO Predicted change in Energy=-2.092518D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:40:01 2014, MaxMem= 1048576000 cpu: 4.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.548480 0.862360 1.058397 2 6 0 -5.565415 -0.920725 -0.273120 3 6 0 -6.545547 -0.469026 -1.358333 4 6 0 -7.914284 -0.186943 -0.706410 5 6 0 -7.736141 0.773347 0.441176 6 1 0 -6.683766 -1.290809 -2.067210 7 1 0 -8.553478 0.271455 -1.472786 8 1 0 -8.527516 1.458858 0.720571 9 1 0 -5.909001 -1.865807 0.156077 10 8 0 -5.478314 0.059747 0.788204 11 8 0 -4.201520 -0.984987 -0.605098 12 8 0 -6.074307 0.645748 -2.099067 13 1 0 -5.530770 1.212169 -1.527245 14 8 0 -8.423447 -1.459635 -0.303930 15 1 0 -9.273143 -1.330327 0.147400 16 6 0 -6.161591 1.903045 2.057790 17 8 0 -7.197626 2.598221 2.514791 18 8 0 -5.000366 2.115989 2.370826 19 6 0 -6.896764 3.658569 3.451940 20 1 0 -7.863474 4.079838 3.722653 21 1 0 -6.390352 3.250525 4.329231 22 1 0 -6.264308 4.412118 2.977071 23 6 0 -2.525215 -0.360444 -2.119854 24 6 0 -1.342081 -1.622903 -0.430700 25 6 0 -1.648912 -2.791635 -1.390898 26 6 0 -3.124118 -2.770711 -1.886431 27 6 0 -3.707748 -1.340886 -1.894938 28 1 0 -1.918192 -0.693591 -2.965357 29 1 0 -1.494553 -3.720380 -0.822437 30 1 0 -3.083922 -3.133639 -2.922121 31 1 0 -4.472318 -1.229099 -2.667172 32 1 0 -1.857454 -1.808850 0.517939 33 8 0 -1.768113 -0.360725 -0.904360 34 8 0 0.052351 -1.603468 -0.071384 35 8 0 -0.821269 -2.743532 -2.534753 36 1 0 0.090342 -2.987244 -2.258521 37 8 0 -3.990079 -3.560594 -1.090646 38 1 0 -3.849110 -4.493769 -1.316069 39 6 0 -3.045549 1.046231 -2.385735 40 8 0 -3.144828 1.243789 -3.692280 41 8 0 -3.407468 1.843947 -1.535705 42 6 0 1.703844 0.146527 0.201641 43 6 0 3.764296 -1.120114 0.076069 44 6 0 3.408596 -1.196166 -1.418102 45 6 0 1.945848 -1.594783 -1.659317 46 6 0 0.942706 -0.732373 -0.808333 47 1 0 2.176808 0.961092 -0.353195 48 1 0 4.059718 -1.955128 -1.868628 49 1 0 1.747899 -1.413763 -2.718623 50 1 0 0.370723 -0.078101 -1.456851 51 1 0 4.000848 -2.110917 0.470936 52 8 0 2.683338 -0.631532 0.887932 53 8 0 4.866393 -0.263326 0.203314 54 8 0 3.577567 0.067254 -2.047109 55 1 0 4.457094 0.386185 -1.777595 56 8 0 1.749028 -2.994165 -1.445552 57 1 0 1.369695 -3.090793 -0.553119 58 6 0 0.707172 0.811240 1.156683 59 8 0 0.444136 0.373392 2.393094 60 8 0 0.083822 1.772260 0.738208 61 6 0 1.053421 -0.770233 3.046842 62 1 0 0.999260 -1.651100 2.409221 63 1 0 2.087417 -0.549474 3.313622 64 1 0 0.454159 -0.910537 3.947380 65 6 0 7.214449 -0.616284 0.610939 66 6 0 7.596532 1.711567 0.921456 67 6 0 6.247301 1.915834 1.637255 68 6 0 5.765746 0.595654 2.279169 69 6 0 5.825670 -0.541120 1.243585 70 1 0 7.936702 -0.849122 1.409466 71 1 0 5.510696 2.220098 0.887456 72 1 0 6.440157 0.343583 3.106938 73 1 0 5.581092 -1.495570 1.721875 74 1 0 7.844651 2.583482 0.308161 75 8 0 7.559162 0.627285 -0.001137 76 8 0 8.560398 1.504169 1.934599 77 1 0 9.443715 1.669914 1.569246 78 8 0 6.338391 2.982652 2.553972 79 1 0 7.107681 2.797160 3.119565 80 8 0 4.474304 0.704443 2.844833 81 1 0 3.830836 0.591756 2.121381 82 6 0 7.290810 -1.727194 -0.444544 83 8 0 8.414307 -1.859517 -1.163929 84 8 0 6.407054 -2.549434 -0.557234 85 6 0 9.593308 -1.062698 -0.956873 86 1 0 10.407745 -1.645340 -1.389355 87 1 0 9.497891 -0.104170 -1.469280 88 1 0 9.789660 -0.898344 0.106459 89 6 0 -3.833037 2.444094 -4.125323 90 1 0 -4.873320 2.401082 -3.796435 91 1 0 -3.337455 3.327155 -3.717725 92 1 0 -3.770554 2.427831 -5.211923 93 19 0 -2.900923 1.229508 1.012360 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1084772 0.0226582 0.0206300 Leave Link 202 at Thu Oct 23 04:40:01 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8786.7887850237 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:40:01 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 741 741 748 756 761 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:40:04 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:40:04 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.007193 0.005579 -0.017515 Rot= 1.000000 0.000132 0.000468 -0.000190 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.86159508322 Leave Link 401 at Thu Oct 23 04:40:22 2014, MaxMem= 1048576000 cpu: 144.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.04139598816 DIIS: error= 2.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.04139598816 IErMin= 1 ErrMin= 2.05D-03 ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-02 BMatP= 2.35D-02 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.875 Goal= None Shift= 0.000 GapD= 0.875 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.94D-04 MaxDP=1.57D-02 OVMax= 2.12D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.94D-04 CP: 1.00D+00 E= -3496.08448645722 Delta-E= -0.043090469062 Rises=F Damp=F DIIS: error= 3.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.08448645722 IErMin= 2 ErrMin= 3.04D-04 ErrMax= 3.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-04 BMatP= 2.35D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.04D-03 Coeff-Com: -0.540D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.538D-01 0.105D+01 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=5.85D-05 MaxDP=3.39D-03 DE=-4.31D-02 OVMax= 6.06D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.52D-05 CP: 1.00D+00 1.07D+00 E= -3496.08452360868 Delta-E= -0.000037151458 Rises=F Damp=F DIIS: error= 4.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.08452360868 IErMin= 2 ErrMin= 3.04D-04 ErrMax= 4.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-04 BMatP= 4.56D-04 IDIUse=3 WtCom= 3.13D-01 WtEn= 6.87D-01 Coeff-Com: -0.457D-01 0.630D+00 0.416D+00 Coeff-En: 0.000D+00 0.478D+00 0.522D+00 Coeff: -0.143D-01 0.526D+00 0.489D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=3.96D-05 MaxDP=3.34D-03 DE=-3.72D-05 OVMax= 5.98D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.95D-05 CP: 1.00D+00 1.08D+00 3.83D-01 E= -3496.08499289429 Delta-E= -0.000469285611 Rises=F Damp=F DIIS: error= 2.59D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.08499289429 IErMin= 4 ErrMin= 2.59D-04 ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 4.56D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 Coeff-Com: -0.183D-01 0.211D+00 0.332D+00 0.475D+00 Coeff-En: 0.000D+00 0.000D+00 0.209D+00 0.791D+00 Coeff: -0.183D-01 0.211D+00 0.331D+00 0.476D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=1.64D-03 DE=-4.69D-04 OVMax= 2.83D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.75D-06 CP: 1.00D+00 1.08D+00 5.24D-01 5.79D-01 E= -3496.08511784211 Delta-E= -0.000124947815 Rises=F Damp=F DIIS: error= 7.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.08511784211 IErMin= 5 ErrMin= 7.44D-05 ErrMax= 7.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-06 BMatP= 1.75D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-02 0.599D-01 0.163D+00 0.304D+00 0.479D+00 Coeff: -0.617D-02 0.599D-01 0.163D+00 0.304D+00 0.479D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=4.05D-04 DE=-1.25D-04 OVMax= 5.46D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.96D-06 CP: 1.00D+00 1.08D+00 5.38D-01 6.44D-01 6.47D-01 E= -3496.08512534249 Delta-E= -0.000007500381 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.08512534249 IErMin= 6 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-07 BMatP= 9.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-03 0.222D-02 0.403D-01 0.935D-01 0.240D+00 0.625D+00 Coeff: -0.745D-03 0.222D-02 0.403D-01 0.935D-01 0.240D+00 0.625D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.02D-04 DE=-7.50D-06 OVMax= 1.95D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.21D-07 CP: 1.00D+00 1.08D+00 5.43D-01 6.52D-01 6.82D-01 CP: 6.78D-01 E= -3496.08512571050 Delta-E= -0.000000368016 Rises=F Damp=F DIIS: error= 3.90D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.08512571050 IErMin= 7 ErrMin= 3.90D-06 ErrMax= 3.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-08 BMatP= 5.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-03-0.640D-02 0.344D-02 0.171D-01 0.794D-01 0.360D+00 Coeff-Com: 0.546D+00 Coeff: 0.322D-03-0.640D-02 0.344D-02 0.171D-01 0.794D-01 0.360D+00 Coeff: 0.546D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=3.53D-05 DE=-3.68D-07 OVMax= 1.11D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.54D-07 CP: 1.00D+00 1.08D+00 5.42D-01 6.54D-01 6.95D-01 CP: 7.58D-01 6.23D-01 E= -3496.08512578893 Delta-E= -0.000000078428 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.08512578893 IErMin= 8 ErrMin= 2.11D-06 ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 9.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.394D-02-0.144D-02 0.200D-02 0.255D-01 0.158D+00 Coeff-Com: 0.319D+00 0.501D+00 Coeff: 0.248D-03-0.394D-02-0.144D-02 0.200D-02 0.255D-01 0.158D+00 Coeff: 0.319D+00 0.501D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=1.75D-05 DE=-7.84D-08 OVMax= 5.30D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.08D+00 5.42D-01 6.55D-01 6.97D-01 CP: 7.61D-01 6.87D-01 6.84D-01 E= -3496.08512579712 Delta-E= -0.000000008185 Rises=F Damp=F DIIS: error= 8.87D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.08512579712 IErMin= 9 ErrMin= 8.87D-07 ErrMax= 8.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.918D-04-0.122D-02-0.150D-02-0.194D-02 0.558D-03 0.294D-01 Coeff-Com: 0.943D-01 0.308D+00 0.572D+00 Coeff: 0.918D-04-0.122D-02-0.150D-02-0.194D-02 0.558D-03 0.294D-01 Coeff: 0.943D-01 0.308D+00 0.572D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=5.58D-08 MaxDP=5.57D-06 DE=-8.19D-09 OVMax= 1.62D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.79D-08 CP: 1.00D+00 1.08D+00 5.42D-01 6.55D-01 6.97D-01 CP: 7.67D-01 6.93D-01 7.68D-01 6.99D-01 E= -3496.08512579826 Delta-E= -0.000000001148 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.08512579826 IErMin=10 ErrMin= 2.60D-07 ErrMax= 2.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-04-0.931D-04-0.550D-03-0.122D-02-0.300D-02-0.553D-02 Coeff-Com: 0.713D-02 0.957D-01 0.305D+00 0.602D+00 Coeff: 0.142D-04-0.931D-04-0.550D-03-0.122D-02-0.300D-02-0.553D-02 Coeff: 0.713D-02 0.957D-01 0.305D+00 0.602D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=2.26D-06 DE=-1.15D-09 OVMax= 3.79D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.08D+00 5.42D-01 6.55D-01 6.97D-01 CP: 7.67D-01 6.99D-01 7.84D-01 7.75D-01 7.22D-01 E= -3496.08512579901 Delta-E= -0.000000000746 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.08512579901 IErMin=11 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-11 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-05 0.976D-04-0.154D-03-0.518D-03-0.191D-02-0.704D-02 Coeff-Com: -0.729D-02 0.207D-01 0.115D+00 0.363D+00 0.518D+00 Coeff: -0.274D-05 0.976D-04-0.154D-03-0.518D-03-0.191D-02-0.704D-02 Coeff: -0.729D-02 0.207D-01 0.115D+00 0.363D+00 0.518D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=6.75D-09 MaxDP=1.05D-06 DE=-7.46D-10 OVMax= 1.70D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.72D-09 CP: 1.00D+00 1.08D+00 5.42D-01 6.55D-01 6.97D-01 CP: 7.67D-01 7.00D-01 7.89D-01 7.86D-01 7.71D-01 CP: 6.78D-01 E= -3496.08512579868 Delta-E= 0.000000000327 Rises=F Damp=F DIIS: error= 4.80D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.08512579901 IErMin=12 ErrMin= 4.80D-08 ErrMax= 4.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-12 BMatP= 3.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-05 0.700D-04-0.243D-04-0.160D-03-0.777D-03-0.359D-02 Coeff-Com: -0.539D-02 0.265D-03 0.297D-01 0.143D+00 0.318D+00 0.519D+00 Coeff: -0.338D-05 0.700D-04-0.243D-04-0.160D-03-0.777D-03-0.359D-02 Coeff: -0.539D-02 0.265D-03 0.297D-01 0.143D+00 0.318D+00 0.519D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.52D-09 MaxDP=3.11D-07 DE= 3.27D-10 OVMax= 5.99D-07 SCF Done: E(RB3LYP) = -3496.08512580 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0075 KE= 3.470116660549D+03 PE=-2.574619770242D+04 EE= 9.993207131049D+03 Leave Link 502 at Thu Oct 23 04:45:33 2014, MaxMem= 1048576000 cpu: 2480.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:45:34 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 04:45:34 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 04:46:47 2014, MaxMem= 1048576000 cpu: 584.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.27307367D+00 3.40716282D-01 2.48243666D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003186810 -0.002208955 0.002109923 2 6 0.001424424 0.001283644 0.004001695 3 6 0.002011900 -0.001566144 -0.002934487 4 6 -0.000137027 -0.000494757 0.000844266 5 6 0.001164177 0.003061941 -0.001219007 6 1 -0.000188239 -0.000385892 0.000059106 7 1 0.000215115 -0.000014291 -0.000174117 8 1 -0.000200372 -0.000286207 0.000165061 9 1 0.000302462 0.000262339 0.000854383 10 8 -0.001557193 0.001458193 -0.000737079 11 8 -0.002445039 -0.003248563 -0.004366056 12 8 -0.000088295 -0.000656219 0.000375569 13 1 -0.000639846 0.001180345 0.000866788 14 8 0.000338972 -0.000031389 -0.000269975 15 1 0.000353918 0.000135447 -0.000218669 16 6 -0.002093738 0.002467301 -0.000390987 17 8 -0.001317282 -0.001650412 0.000626962 18 8 0.000971695 0.000164816 0.001691343 19 6 -0.000164884 0.000211100 0.000090062 20 1 0.000020970 0.000014817 0.000039258 21 1 -0.000040041 0.000063187 -0.000142906 22 1 0.000041438 -0.000164976 -0.000031740 23 6 -0.002873223 -0.003980494 0.000461999 24 6 0.000714338 -0.009244562 0.004606251 25 6 -0.000412240 0.002048971 -0.000507146 26 6 -0.000794387 -0.001370967 0.001758659 27 6 0.001670987 0.001661758 -0.001894555 28 1 0.000376276 0.000458764 0.000137000 29 1 -0.000035587 0.000012532 0.000286586 30 1 -0.000209417 0.000878794 -0.000287593 31 1 0.000467631 -0.000189438 0.000677825 32 1 0.000441448 -0.000497128 0.000857723 33 8 0.007935894 0.004635307 -0.005641902 34 8 -0.004324038 0.010250859 -0.003460399 35 8 0.000361013 0.000601160 -0.000636019 36 1 0.000749616 -0.002021217 -0.001620299 37 8 -0.000573058 0.000551587 0.000277004 38 1 -0.000096453 0.000407524 0.000005334 39 6 -0.000545253 -0.002140279 -0.003237230 40 8 -0.000249690 -0.000409873 -0.000145062 41 8 0.000524217 0.000762754 0.002357249 42 6 0.000893751 -0.002521998 0.001681014 43 6 0.000014417 0.000630297 0.002183126 44 6 0.000573052 0.000122429 -0.000195697 45 6 0.000281527 0.002230907 -0.000097530 46 6 0.001655720 -0.003722699 -0.000039635 47 1 0.000294881 0.000071947 -0.000003050 48 1 -0.000143000 -0.000098989 -0.000176107 49 1 0.000543067 -0.000242581 -0.000317001 50 1 -0.002194536 0.000906995 -0.000824709 51 1 -0.000154108 0.000345508 -0.000294171 52 8 -0.001529510 -0.000563187 -0.000253077 53 8 0.000784607 -0.000171065 -0.000807569 54 8 0.000093607 -0.000384552 -0.000105632 55 1 -0.000433883 0.000233850 0.000059040 56 8 -0.002205648 0.001211941 0.001020479 57 1 0.001313734 0.000021104 0.000356530 58 6 0.000506452 0.002087790 0.001077411 59 8 -0.000676903 -0.000549236 -0.001337716 60 8 -0.004759329 -0.003481881 -0.000151188 61 6 0.000079161 0.000454398 0.000422137 62 1 -0.000039194 -0.000084467 0.000149067 63 1 -0.000437454 -0.000269200 0.000038114 64 1 0.000055942 0.000058477 -0.000005227 65 6 -0.001270688 0.001226733 -0.001790411 66 6 -0.000134299 -0.000584731 -0.000371877 67 6 -0.000053694 0.000580164 0.000044917 68 6 -0.000772970 -0.000186341 -0.000069366 69 6 -0.000677340 0.000144054 0.000512107 70 1 0.000072496 -0.000518967 -0.000490994 71 1 0.000121798 -0.000066921 -0.000368845 72 1 -0.000040526 0.000038170 -0.000195414 73 1 0.000166345 0.000399256 -0.000108180 74 1 -0.000143212 0.000279932 0.000487269 75 8 -0.001066334 0.000940229 0.000957267 76 8 0.000080027 0.000489617 0.000044755 77 1 -0.000227511 0.000137067 0.000124634 78 8 0.000297910 -0.000302143 0.000053687 79 1 -0.000167354 0.000110759 -0.000012278 80 8 -0.000359999 -0.000990800 -0.000438873 81 1 0.001121902 0.000691745 -0.000005138 82 6 0.005102815 -0.004730209 0.007862085 83 8 -0.001464330 -0.000162763 -0.002042502 84 8 -0.000849000 0.001573476 -0.003707942 85 6 0.000084010 0.000436384 -0.000845170 86 1 -0.000155812 -0.000132641 -0.000106730 87 1 0.000379229 -0.000186797 0.000181921 88 1 0.000223950 -0.000105830 -0.000422612 89 6 0.000648631 0.000276709 -0.000201204 90 1 -0.000020433 0.000014097 -0.000131518 91 1 -0.000191287 -0.000049732 -0.000000657 92 1 0.000074329 0.000189967 -0.000011817 93 19 0.006790617 0.002192354 0.003439460 ------------------------------------------------------------------- Cartesian Forces: Max 0.010250859 RMS 0.001782182 Leave Link 716 at Thu Oct 23 04:46:47 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017190844 RMS 0.002356134 Search for a local minimum. Step number 28 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23561D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 28 DE= -3.62D-04 DEPred=-2.09D-03 R= 1.73D-01 Trust test= 1.73D-01 RLast= 3.80D-01 DXMaxT set to 1.01D+00 ITU= 0 1 -1 1 0 1 0 1 1 0 -1 1 1 1 1 1 -1 0 0 0 ITU= -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00180 0.00314 0.00340 0.00368 0.00427 Eigenvalues --- 0.00472 0.00512 0.00529 0.00560 0.00661 Eigenvalues --- 0.00695 0.00814 0.00976 0.01161 0.01295 Eigenvalues --- 0.01332 0.01364 0.01400 0.01417 0.01480 Eigenvalues --- 0.01533 0.01555 0.01561 0.01571 0.01581 Eigenvalues --- 0.01585 0.01609 0.01662 0.01683 0.01702 Eigenvalues --- 0.01726 0.01781 0.01812 0.01954 0.02154 Eigenvalues --- 0.02231 0.02266 0.02296 0.02467 0.02491 Eigenvalues --- 0.02500 0.02844 0.02893 0.02962 0.03091 Eigenvalues --- 0.03139 0.03273 0.03480 0.03642 0.03797 Eigenvalues --- 0.04115 0.04313 0.04338 0.04404 0.04496 Eigenvalues --- 0.04563 0.04633 0.04680 0.04817 0.04840 Eigenvalues --- 0.04890 0.04924 0.04944 0.05043 0.05156 Eigenvalues --- 0.05207 0.05234 0.05284 0.05387 0.05488 Eigenvalues --- 0.05535 0.05719 0.05758 0.05788 0.06247 Eigenvalues --- 0.06323 0.06447 0.06514 0.06555 0.06667 Eigenvalues --- 0.06796 0.06819 0.06873 0.07072 0.07109 Eigenvalues --- 0.07137 0.07187 0.07261 0.07347 0.07364 Eigenvalues --- 0.07410 0.07672 0.07958 0.08359 0.08498 Eigenvalues --- 0.08679 0.09209 0.09394 0.09763 0.10177 Eigenvalues --- 0.10215 0.10288 0.10343 0.10405 0.10525 Eigenvalues --- 0.10775 0.10817 0.10870 0.10945 0.10996 Eigenvalues --- 0.11136 0.11333 0.11996 0.12376 0.12630 Eigenvalues --- 0.13353 0.14136 0.14291 0.14696 0.15278 Eigenvalues --- 0.15777 0.15855 0.15881 0.15951 0.15974 Eigenvalues --- 0.15988 0.15992 0.15993 0.15996 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16009 0.16013 0.16023 0.16028 0.16129 Eigenvalues --- 0.16194 0.16492 0.16891 0.17124 0.17431 Eigenvalues --- 0.17656 0.17937 0.18153 0.18242 0.18634 Eigenvalues --- 0.18946 0.19280 0.19340 0.19536 0.20120 Eigenvalues --- 0.20177 0.20370 0.20753 0.21079 0.22026 Eigenvalues --- 0.22899 0.23427 0.23721 0.24463 0.24651 Eigenvalues --- 0.24731 0.24879 0.24967 0.24992 0.25042 Eigenvalues --- 0.25173 0.25343 0.25417 0.25526 0.25837 Eigenvalues --- 0.26025 0.26098 0.26218 0.26247 0.26562 Eigenvalues --- 0.26761 0.26787 0.27560 0.27973 0.28349 Eigenvalues --- 0.28815 0.29057 0.29360 0.30050 0.30321 Eigenvalues --- 0.30986 0.31232 0.31377 0.31401 0.31462 Eigenvalues --- 0.31535 0.31653 0.31707 0.31752 0.31764 Eigenvalues --- 0.31795 0.31906 0.31929 0.31941 0.31970 Eigenvalues --- 0.32058 0.32162 0.32267 0.32679 0.33656 Eigenvalues --- 0.34018 0.34031 0.34058 0.34087 0.34143 Eigenvalues --- 0.34218 0.34226 0.34242 0.34258 0.34280 Eigenvalues --- 0.34330 0.34384 0.34393 0.37593 0.39040 Eigenvalues --- 0.39458 0.39864 0.40044 0.40393 0.41219 Eigenvalues --- 0.41479 0.41914 0.42410 0.42569 0.42800 Eigenvalues --- 0.43168 0.43549 0.43825 0.43957 0.44067 Eigenvalues --- 0.44139 0.44281 0.44497 0.44788 0.45613 Eigenvalues --- 0.45702 0.45751 0.46054 0.46242 0.48448 Eigenvalues --- 0.49455 0.51181 0.52059 0.54041 0.54263 Eigenvalues --- 0.55379 0.56264 0.56829 0.57455 0.57641 Eigenvalues --- 0.57755 0.58064 0.58145 0.58252 0.58298 Eigenvalues --- 0.64255 0.66581 0.72727 0.94342 0.96468 Eigenvalues --- 0.97431 1.49695 3.78292 RFO step: Lambda=-2.59521641D-03 EMin= 1.80382703D-03 Quartic linear search produced a step of -0.44161. Iteration 1 RMS(Cart)= 0.05317333 RMS(Int)= 0.00076947 Iteration 2 RMS(Cart)= 0.00205308 RMS(Int)= 0.00014516 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00014515 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014515 ITry= 1 IFail=0 DXMaxC= 2.33D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53493 0.00048 -0.00008 0.00085 0.00076 2.53569 R2 2.57894 0.00426 -0.00092 0.00269 0.00176 2.58069 R3 2.82291 0.00104 -0.00184 0.00433 0.00251 2.82541 R4 6.92826 0.00607 -0.00496 0.02195 0.01698 6.94524 R5 2.89219 -0.00093 -0.00014 0.00096 0.00083 2.89303 R6 2.06616 0.00002 -0.00066 0.00087 0.00021 2.06637 R7 2.73542 0.00925 -0.00261 0.00696 0.00434 2.73976 R8 2.65542 -0.00153 0.00029 -0.00350 -0.00321 2.65221 R9 2.91411 -0.00342 -0.00193 0.00012 -0.00181 2.91230 R10 2.06745 0.00028 0.00005 -0.00073 -0.00068 2.06677 R11 2.68146 -0.00048 0.00102 -0.00202 -0.00100 2.68047 R12 2.84769 -0.00139 0.00084 -0.00288 -0.00204 2.84565 R13 2.07528 -0.00001 -0.00059 0.00080 0.00021 2.07549 R14 2.69972 -0.00047 0.00006 0.00013 0.00018 2.69990 R15 2.04777 0.00001 -0.00025 0.00040 0.00016 2.04793 R16 2.69520 0.00415 0.00080 0.00102 0.00182 2.69703 R17 1.83532 0.00084 0.00075 -0.00029 0.00046 1.83578 R18 1.83450 -0.00039 0.00015 -0.00030 -0.00015 1.83435 R19 2.51091 0.00054 0.00047 0.00171 0.00218 2.51309 R20 2.30808 0.00168 0.00749 -0.00348 0.00403 2.31211 R21 6.59472 0.00080 -0.00460 0.02851 0.02389 6.61861 R22 2.73397 0.00003 0.00042 -0.00006 0.00037 2.73434 R23 5.01363 0.00019 -0.01045 0.02696 0.01653 5.03016 R24 2.05736 0.00000 -0.00017 0.00009 -0.00008 2.05728 R25 2.06369 -0.00016 -0.00014 -0.00011 -0.00026 2.06344 R26 2.06434 -0.00008 0.00002 -0.00019 -0.00017 2.06416 R27 2.93379 -0.00393 -0.00690 0.01107 0.00419 2.93798 R28 2.06520 -0.00004 -0.00012 -0.00017 -0.00030 2.06491 R29 2.70609 -0.00365 -0.00002 -0.00188 -0.00194 2.70415 R30 2.87845 -0.00111 -0.00189 0.00044 -0.00146 2.87700 R31 2.91659 0.00009 0.00423 -0.00783 -0.00359 2.91300 R32 2.07018 0.00062 0.00019 -0.00016 0.00003 2.07021 R33 2.67177 0.00038 -0.00011 0.00114 0.00099 2.67277 R34 2.72142 -0.00961 -0.00356 0.00216 -0.00141 2.72001 R35 2.94108 0.00109 0.00152 0.00062 0.00216 2.94323 R36 2.07830 0.00013 0.00028 -0.00113 -0.00086 2.07745 R37 2.66961 0.00243 0.00292 -0.00282 0.00010 2.66971 R38 2.91845 0.00015 -0.00563 0.01016 0.00454 2.92299 R39 2.07525 -0.00003 -0.00053 0.00051 -0.00002 2.07523 R40 2.67720 0.00004 0.00121 -0.00309 -0.00188 2.67532 R41 2.06440 -0.00083 -0.00203 0.00125 -0.00078 2.06362 R42 2.73497 -0.00679 -0.00221 0.00097 -0.00124 2.73373 R43 1.85803 0.00074 0.00206 -0.00459 -0.00253 1.85550 R44 1.83362 -0.00041 0.00020 -0.00032 -0.00011 1.83351 R45 2.50411 0.00047 -0.00016 0.00126 0.00110 2.50522 R46 2.30662 0.00198 0.00076 -0.00023 0.00053 2.30715 R47 2.73970 0.00021 0.00063 -0.00113 -0.00050 2.73920 R48 2.91033 -0.00555 -0.00043 -0.00226 -0.00269 2.90764 R49 2.06582 0.00018 -0.00009 -0.00020 -0.00029 2.06553 R50 2.69628 -0.00139 -0.00047 -0.00027 -0.00074 2.69554 R51 2.89523 0.00278 0.00055 -0.00052 0.00003 2.89527 R52 2.90604 0.00227 0.00108 -0.00186 -0.00078 2.90526 R53 2.06454 -0.00045 -0.00201 0.00211 0.00010 2.06464 R54 2.71642 0.00146 -0.00016 0.00448 0.00433 2.72074 R55 2.64892 0.00005 0.00218 -0.00480 -0.00262 2.64630 R56 2.90103 0.00080 -0.00104 0.00177 0.00073 2.90176 R57 2.07264 0.00006 -0.00066 0.00072 0.00006 2.07270 R58 2.68609 -0.00015 0.00019 -0.00025 -0.00007 2.68602 R59 2.97247 -0.00293 -0.00220 0.00248 0.00028 2.97276 R60 2.06498 0.00017 -0.00024 0.00079 0.00055 2.06553 R61 2.70086 -0.00088 0.00107 -0.00563 -0.00456 2.69630 R62 2.04912 0.00220 0.00151 -0.00083 0.00067 2.04979 R63 2.72510 -0.00019 0.00041 -0.00035 0.00006 2.72517 R64 1.83986 -0.00030 0.00034 -0.00085 -0.00050 1.83936 R65 1.84155 -0.00019 -0.00003 0.00061 0.00058 1.84213 R66 2.52801 -0.00035 0.00002 0.00055 0.00057 2.52858 R67 2.30457 -0.00026 -0.00076 0.00092 0.00015 2.30473 R68 2.74270 0.00000 -0.00011 0.00153 0.00141 2.74412 R69 2.05748 -0.00002 0.00000 -0.00094 -0.00095 2.05653 R70 2.06063 -0.00046 -0.00090 0.00123 0.00033 2.06096 R71 2.06125 -0.00004 0.00006 -0.00004 0.00002 2.06127 R72 2.88739 0.00143 0.00241 -0.00028 0.00214 2.88952 R73 2.08171 -0.00020 -0.00033 -0.00035 -0.00068 2.08103 R74 2.69902 0.00088 0.00036 0.00038 0.00074 2.69976 R75 2.89936 0.00193 0.00346 -0.00218 0.00128 2.90064 R76 2.91197 -0.00069 -0.00116 -0.00004 -0.00119 2.91077 R77 2.06830 -0.00008 -0.00054 0.00035 -0.00019 2.06812 R78 2.69128 0.00050 0.00134 -0.00107 0.00028 2.69156 R79 2.67148 -0.00008 -0.00003 0.00031 0.00028 2.67176 R80 2.91950 -0.00022 -0.00037 -0.00026 -0.00063 2.91888 R81 2.06782 0.00015 -0.00049 0.00054 0.00005 2.06787 R82 2.66362 -0.00011 -0.00011 0.00042 0.00032 2.66394 R83 2.90814 -0.00078 -0.00046 -0.00112 -0.00158 2.90656 R84 2.07317 -0.00018 -0.00079 0.00115 0.00035 2.07352 R85 2.67223 -0.00090 -0.00012 -0.00050 -0.00062 2.67161 R86 2.06971 -0.00043 -0.00130 0.00144 0.00014 2.06985 R87 1.83333 -0.00023 0.00038 -0.00066 -0.00028 1.83305 R88 1.83810 -0.00016 0.00028 -0.00036 -0.00009 1.83802 R89 1.84201 -0.00082 0.00026 -0.00050 -0.00023 1.84177 R90 2.53341 0.00097 -0.00036 0.00134 0.00099 2.53440 R91 2.29102 -0.00010 -0.00005 -0.00052 -0.00057 2.29045 R92 2.71742 0.00027 0.00060 -0.00014 0.00046 2.71788 R93 2.06129 0.00000 -0.00010 0.00015 0.00005 2.06134 R94 2.06183 -0.00028 -0.00056 0.00033 -0.00023 2.06160 R95 2.06685 -0.00039 -0.00021 -0.00019 -0.00040 2.06645 R96 2.06336 -0.00002 0.00013 -0.00028 -0.00015 2.06321 R97 2.06278 -0.00013 -0.00005 -0.00018 -0.00023 2.06255 R98 2.05700 0.00001 -0.00021 0.00040 0.00019 2.05719 A1 2.17021 -0.00375 0.00142 -0.00158 -0.00020 2.17001 A2 2.19366 -0.00100 -0.00087 -0.00359 -0.00447 2.18919 A3 2.65029 0.00346 -0.00036 0.00930 0.00888 2.65917 A4 1.91673 0.00492 -0.00022 0.00487 0.00472 1.92145 A5 0.76157 0.00568 0.00278 -0.00655 -0.00366 0.75791 A6 1.90944 0.00339 0.00423 -0.01119 -0.00692 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0.00315 -0.00564 -0.00248 -0.99055 D231 -3.04663 -0.00027 0.00089 -0.00172 -0.00083 -3.04746 D232 -0.98272 -0.00004 0.00238 -0.00569 -0.00331 -0.98602 D233 1.06271 0.00030 0.00451 -0.00646 -0.00195 1.06077 D234 -0.91811 -0.00006 -0.00083 0.00088 0.00005 -0.91805 D235 1.25763 -0.00004 -0.00050 0.00020 -0.00030 1.25734 D236 -2.95426 0.00005 0.00002 -0.00062 -0.00060 -2.95485 D237 -1.14962 -0.00024 0.00099 -0.00109 -0.00010 -1.14972 D238 0.92210 0.00041 0.00175 -0.00013 0.00162 0.92371 D239 3.04324 0.00040 0.00371 -0.00411 -0.00040 3.04284 D240 3.06695 -0.00051 -0.00028 0.00029 0.00001 3.06696 D241 -1.14452 0.00014 0.00048 0.00125 0.00173 -1.14279 D242 0.97663 0.00013 0.00244 -0.00273 -0.00029 0.97634 D243 1.03884 -0.00053 -0.00252 0.00150 -0.00102 1.03782 D244 3.11056 0.00013 -0.00176 0.00245 0.00069 3.11125 D245 -1.05149 0.00011 0.00020 -0.00152 -0.00132 -1.05281 D246 1.43620 -0.00054 -0.00710 0.01392 0.00682 1.44302 D247 -0.72464 -0.00040 -0.00406 0.00999 0.00594 -0.71870 D248 -2.77629 -0.00029 -0.00573 0.01349 0.00775 -2.76854 D249 0.06165 0.00154 0.01513 0.01714 0.03235 0.09400 D250 -2.97046 -0.00218 -0.01891 -0.00839 -0.02738 -2.99784 D251 2.76605 0.00008 0.00428 -0.01037 -0.00609 2.75996 D252 -1.44107 -0.00013 0.00411 -0.01065 -0.00654 -1.44761 D253 0.69834 0.00039 0.00518 -0.01118 -0.00600 0.69234 Item Value Threshold Converged? Maximum Force 0.017191 0.000450 NO RMS Force 0.002356 0.000300 NO Maximum Displacement 0.232851 0.001800 NO RMS Displacement 0.053525 0.001200 NO Predicted change in Energy=-2.186639D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:46:48 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.528274 0.895968 1.080547 2 6 0 -5.558813 -0.877040 -0.265465 3 6 0 -6.528908 -0.406385 -1.352262 4 6 0 -7.897713 -0.129899 -0.700352 5 6 0 -7.718085 0.804242 0.466997 6 1 0 -6.669094 -1.216707 -2.073285 7 1 0 -8.528152 0.350569 -1.460595 8 1 0 -8.515310 1.474120 0.767220 9 1 0 -5.937440 -1.804726 0.172400 10 8 0 -5.449306 0.110851 0.790024 11 8 0 -4.200058 -1.000571 -0.594556 12 8 0 -6.049320 0.714923 -2.076584 13 1 0 -5.545658 1.296892 -1.483833 14 8 0 -8.419671 -1.406943 -0.328896 15 1 0 -9.271225 -1.281062 0.119724 16 6 0 -6.155253 1.925131 2.098946 17 8 0 -7.203954 2.595551 2.567255 18 8 0 -4.994095 2.146562 2.414656 19 6 0 -6.922338 3.645625 3.522085 20 1 0 -7.896466 4.044914 3.799274 21 1 0 -6.408816 3.232142 4.392502 22 1 0 -6.303517 4.418010 3.059896 23 6 0 -2.520771 -0.375990 -2.128415 24 6 0 -1.323110 -1.653482 -0.457218 25 6 0 -1.648349 -2.820856 -1.409928 26 6 0 -3.129256 -2.786847 -1.891113 27 6 0 -3.706685 -1.351897 -1.886868 28 1 0 -1.938449 -0.708147 -2.991299 29 1 0 -1.498520 -3.748985 -0.840128 30 1 0 -3.097689 -3.142907 -2.929473 31 1 0 -4.475313 -1.237154 -2.654038 32 1 0 -1.840450 -1.828482 0.492453 33 8 0 -1.728595 -0.386180 -0.936762 34 8 0 0.070826 -1.641565 -0.098636 35 8 0 -0.829257 -2.788391 -2.560536 36 1 0 0.073786 -3.063776 -2.290760 37 8 0 -3.988661 -3.584227 -1.097475 38 1 0 -3.857374 -4.514207 -1.340974 39 6 0 -3.039478 1.034301 -2.373059 40 8 0 -3.197790 1.226373 -3.675187 41 8 0 -3.297986 1.859261 -1.510976 42 6 0 1.711162 0.116564 0.150816 43 6 0 3.784701 -1.135858 0.060147 44 6 0 3.437429 -1.240090 -1.433882 45 6 0 1.980041 -1.659639 -1.674503 46 6 0 0.965948 -0.786635 -0.847357 47 1 0 2.176952 0.927869 -0.414467 48 1 0 4.098521 -2.000550 -1.867111 49 1 0 1.782971 -1.502083 -2.738017 50 1 0 0.394794 -0.148820 -1.513357 51 1 0 4.017680 -2.120173 0.473101 52 8 0 2.695996 -0.634849 0.858023 53 8 0 4.885726 -0.278805 0.179364 54 8 0 3.596539 0.013345 -2.084968 55 1 0 4.474631 0.342568 -1.824252 56 8 0 1.798466 -3.052716 -1.425151 57 1 0 1.426691 -3.131396 -0.527455 58 6 0 0.695625 0.784664 1.083386 59 8 0 0.388844 0.333793 2.305277 60 8 0 0.010941 1.678674 0.614989 61 6 0 0.998535 -0.794684 2.986069 62 1 0 1.012000 -1.671516 2.341619 63 1 0 2.006957 -0.538169 3.312756 64 1 0 0.353563 -0.962834 3.849507 65 6 0 7.227869 -0.606744 0.649842 66 6 0 7.588062 1.730622 0.919200 67 6 0 6.221625 1.940323 1.598499 68 6 0 5.733499 0.630746 2.256176 69 6 0 5.822610 -0.526773 1.247259 70 1 0 7.932058 -0.817382 1.469882 71 1 0 5.500687 2.223490 0.825524 72 1 0 6.391726 0.397541 3.102542 73 1 0 5.572785 -1.471542 1.741948 74 1 0 7.844434 2.590847 0.293103 75 8 0 7.578816 0.626410 0.019594 76 8 0 8.529184 1.553906 1.959386 77 1 0 9.418763 1.727241 1.613671 78 8 0 6.284762 3.026139 2.495303 79 1 0 7.041623 2.857074 3.082329 80 8 0 4.429811 0.746166 2.790756 81 1 0 3.802667 0.609759 2.057288 82 6 0 7.339523 -1.739941 -0.379469 83 8 0 8.465299 -1.855740 -1.099112 84 8 0 6.454902 -2.557342 -0.515024 85 6 0 9.636352 -1.046372 -0.893936 86 1 0 10.456978 -1.622699 -1.323234 87 1 0 9.532077 -0.091220 -1.410645 88 1 0 9.830780 -0.875376 0.168485 89 6 0 -3.872236 2.441908 -4.085934 90 1 0 -4.904346 2.413889 -3.730978 91 1 0 -3.349150 3.313839 -3.689211 92 1 0 -3.838677 2.429141 -5.173960 93 19 0 -2.873698 1.284567 1.055864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1079572 0.0226685 0.0206070 Leave Link 202 at Thu Oct 23 04:46:48 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8781.6550739080 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:46:48 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 748 748 750 765 774 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:46:51 2014, MaxMem= 1048576000 cpu: 22.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:46:51 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.009255 0.001175 -0.002257 Rot= 0.999999 0.001045 -0.000110 0.000294 Ang= 0.12 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.86654770738 Leave Link 401 at Thu Oct 23 04:47:09 2014, MaxMem= 1048576000 cpu: 143.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06523277499 DIIS: error= 1.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06523277499 IErMin= 1 ErrMin= 1.68D-03 ErrMax= 1.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 1.16D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.883 Goal= None Shift= 0.000 GapD= 0.883 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.34D-04 MaxDP=2.47D-02 OVMax= 2.31D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.34D-04 CP: 1.00D+00 E= -3496.08640083421 Delta-E= -0.021168059224 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.08640083421 IErMin= 2 ErrMin= 2.50D-04 ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-04 BMatP= 1.16D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 Coeff-Com: -0.372D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.371D-01 0.104D+01 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=5.33D-05 MaxDP=4.47D-03 DE=-2.12D-02 OVMax= 6.10D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.27D-05 CP: 1.00D+00 1.03D+00 E= -3496.08624638424 Delta-E= 0.000154449966 Rises=F Damp=F DIIS: error= 4.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.08640083421 IErMin= 2 ErrMin= 2.50D-04 ErrMax= 4.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-04 BMatP= 3.69D-04 IDIUse=3 WtCom= 3.27D-01 WtEn= 6.73D-01 Coeff-Com: -0.470D-01 0.643D+00 0.404D+00 Coeff-En: 0.000D+00 0.590D+00 0.410D+00 Coeff: -0.154D-01 0.607D+00 0.408D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=3.37D-05 MaxDP=4.33D-03 DE= 1.54D-04 OVMax= 6.76D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 1.06D+00 4.29D-01 E= -3496.08679894229 Delta-E= -0.000552558049 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.08679894229 IErMin= 4 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-05 BMatP= 3.69D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.191D-01 0.212D+00 0.239D+00 0.568D+00 Coeff-En: 0.000D+00 0.000D+00 0.151D-01 0.985D+00 Coeff: -0.191D-01 0.211D+00 0.239D+00 0.569D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=8.49D-06 MaxDP=1.43D-03 DE=-5.53D-04 OVMax= 2.35D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.20D-06 CP: 1.00D+00 1.07D+00 4.79D-01 6.37D-01 E= -3496.08683171292 Delta-E= -0.000032770622 Rises=F Damp=F DIIS: error= 5.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.08683171292 IErMin= 5 ErrMin= 5.11D-05 ErrMax= 5.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 5.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-02 0.602D-01 0.108D+00 0.380D+00 0.459D+00 Coeff: -0.670D-02 0.602D-01 0.108D+00 0.380D+00 0.459D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=3.29D-06 MaxDP=4.65D-04 DE=-3.28D-05 OVMax= 7.81D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.06D+00 4.94D-01 7.39D-01 6.22D-01 E= -3496.08683946408 Delta-E= -0.000007751169 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.08683946408 IErMin= 6 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-07 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.451D-02 0.266D-01 0.125D+00 0.217D+00 0.628D+00 Coeff: -0.113D-02 0.451D-02 0.266D-01 0.125D+00 0.217D+00 0.628D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=8.56D-07 MaxDP=6.24D-05 DE=-7.75D-06 OVMax= 1.47D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.27D-07 CP: 1.00D+00 1.07D+00 4.99D-01 7.52D-01 6.53D-01 CP: 7.25D-01 E= -3496.08683970844 Delta-E= -0.000000244356 Rises=F Damp=F DIIS: error= 6.43D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.08683970844 IErMin= 7 ErrMin= 6.43D-06 ErrMax= 6.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-08 BMatP= 3.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-03-0.761D-02-0.148D-02 0.145D-01 0.546D-01 0.358D+00 Coeff-Com: 0.582D+00 Coeff: 0.395D-03-0.761D-02-0.148D-02 0.145D-01 0.546D-01 0.358D+00 Coeff: 0.582D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=3.44D-05 DE=-2.44D-07 OVMax= 8.09D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.10D-07 CP: 1.00D+00 1.07D+00 4.98D-01 7.55D-01 6.67D-01 CP: 8.14D-01 6.43D-01 E= -3496.08683976492 Delta-E= -0.000000056476 Rises=F Damp=F DIIS: error= 2.97D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.08683976492 IErMin= 8 ErrMin= 2.97D-06 ErrMax= 2.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 7.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-03-0.513D-02-0.304D-02-0.101D-02 0.163D-01 0.172D+00 Coeff-Com: 0.363D+00 0.457D+00 Coeff: 0.334D-03-0.513D-02-0.304D-02-0.101D-02 0.163D-01 0.172D+00 Coeff: 0.363D+00 0.457D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=1.75D-05 DE=-5.65D-08 OVMax= 3.26D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.95D-08 CP: 1.00D+00 1.07D+00 4.98D-01 7.56D-01 6.70D-01 CP: 8.18D-01 6.94D-01 6.23D-01 E= -3496.08683977363 Delta-E= -0.000000008711 Rises=F Damp=F DIIS: error= 9.09D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.08683977363 IErMin= 9 ErrMin= 9.09D-07 ErrMax= 9.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.132D-02-0.131D-02-0.319D-02-0.169D-02 0.253D-01 Coeff-Com: 0.909D-01 0.268D+00 0.623D+00 Coeff: 0.104D-03-0.132D-02-0.131D-02-0.319D-02-0.169D-02 0.253D-01 Coeff: 0.909D-01 0.268D+00 0.623D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=4.55D-08 MaxDP=5.21D-06 DE=-8.71D-09 OVMax= 9.31D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.23D-08 CP: 1.00D+00 1.07D+00 4.98D-01 7.57D-01 6.70D-01 CP: 8.23D-01 7.07D-01 7.03D-01 7.45D-01 E= -3496.08683977407 Delta-E= -0.000000000444 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.08683977407 IErMin=10 ErrMin= 2.40D-07 ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-04-0.136D-03-0.375D-03-0.168D-02-0.279D-02-0.528D-02 Coeff-Com: 0.106D-01 0.102D+00 0.360D+00 0.538D+00 Coeff: 0.199D-04-0.136D-03-0.375D-03-0.168D-02-0.279D-02-0.528D-02 Coeff: 0.106D-01 0.102D+00 0.360D+00 0.538D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=1.37D-06 DE=-4.44D-10 OVMax= 2.19D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.07D+00 4.98D-01 7.57D-01 6.70D-01 CP: 8.24D-01 7.09D-01 7.20D-01 7.99D-01 6.80D-01 E= -3496.08683977442 Delta-E= -0.000000000349 Rises=F Damp=F DIIS: error= 5.05D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.08683977442 IErMin=11 ErrMin= 5.05D-08 ErrMax= 5.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 1.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-05 0.798D-04-0.506D-04-0.535D-03-0.125D-02-0.563D-02 Coeff-Com: -0.449D-02 0.238D-01 0.120D+00 0.284D+00 0.584D+00 Coeff: -0.101D-05 0.798D-04-0.506D-04-0.535D-03-0.125D-02-0.563D-02 Coeff: -0.449D-02 0.238D-01 0.120D+00 0.284D+00 0.584D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=5.01D-09 MaxDP=4.61D-07 DE=-3.49D-10 OVMax= 9.09D-07 SCF Done: E(RB3LYP) = -3496.08683977 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0075 KE= 3.470054205448D+03 PE=-2.573621850723D+04 EE= 9.988422388096D+03 Leave Link 502 at Thu Oct 23 04:51:53 2014, MaxMem= 1048576000 cpu: 2258.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:51:53 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 04:51:53 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 04:53:06 2014, MaxMem= 1048576000 cpu: 580.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.39001772D+00 4.70521793D-01 4.37534429D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003036817 -0.002171024 0.002365821 2 6 0.001519738 -0.000337132 0.003182624 3 6 0.002433770 -0.002038057 -0.002055463 4 6 -0.000284721 -0.000580812 0.000419944 5 6 0.000745987 0.003561906 -0.000655921 6 1 -0.000005390 -0.000402100 -0.000057442 7 1 -0.000042297 -0.000021884 -0.000025649 8 1 -0.000183934 -0.000262375 0.000156592 9 1 0.000208585 -0.000050035 0.000973822 10 8 -0.000983729 0.002207031 -0.002399351 11 8 -0.000119510 -0.001876901 -0.002699401 12 8 0.000468828 -0.000232041 0.000280899 13 1 -0.000695645 0.000374207 0.000813559 14 8 0.000518594 0.000228481 -0.000429882 15 1 0.000267016 0.000181287 -0.000171933 16 6 0.000341847 0.001824600 -0.000265921 17 8 0.000465100 -0.001869379 0.000430370 18 8 -0.002826289 0.000171600 0.001107775 19 6 -0.000053853 0.000132500 0.000076053 20 1 0.000009149 0.000024776 0.000052457 21 1 -0.000014317 0.000041664 -0.000057974 22 1 0.000070220 -0.000113563 -0.000067950 23 6 -0.005199782 -0.006078554 0.002707813 24 6 0.000589585 -0.007113079 0.004778431 25 6 -0.000810392 0.001774861 0.000188730 26 6 -0.000326953 -0.001089994 0.001784424 27 6 0.001145724 0.001569989 -0.002409082 28 1 0.000315216 0.000486579 -0.000530836 29 1 -0.000211968 -0.000080180 0.000371837 30 1 -0.000351784 0.001432808 -0.000543101 31 1 0.000450597 -0.000195756 0.000207697 32 1 0.000556406 -0.000598701 0.000927642 33 8 0.004184453 0.004818940 -0.004494888 34 8 -0.003882230 0.008234729 -0.004360552 35 8 0.002382664 0.000041602 -0.000695814 36 1 0.000915245 -0.000917974 -0.001274114 37 8 -0.001275560 0.001012409 0.000808653 38 1 0.000018977 0.000470791 0.000027795 39 6 0.006086542 0.001658591 -0.001904573 40 8 -0.002266093 -0.000644636 -0.000128685 41 8 -0.002704468 -0.001497182 0.000457636 42 6 0.003799554 0.001710358 0.003424981 43 6 -0.000544932 0.000157886 0.002194634 44 6 0.000413971 0.000315312 -0.000600923 45 6 0.000001794 0.002673283 0.001181860 46 6 -0.000123157 -0.003141885 -0.000376328 47 1 0.000697615 -0.000023125 -0.000502206 48 1 -0.000096183 -0.000088157 -0.000244168 49 1 0.000701823 -0.000683826 -0.000200512 50 1 -0.001603160 0.000849217 -0.000650253 51 1 -0.000074233 0.000315556 -0.000236353 52 8 -0.001155080 -0.000698280 -0.000184516 53 8 0.000756119 0.000088857 -0.000680853 54 8 0.000292671 -0.000281684 0.000067773 55 1 -0.000287983 0.000282983 0.000047311 56 8 -0.003614559 0.000349208 0.000688859 57 1 0.000805178 -0.000116255 -0.000765835 58 6 -0.009882122 -0.008081008 -0.004489102 59 8 0.001205904 0.000937328 0.001037941 60 8 0.000876656 0.002148877 0.002372692 61 6 0.001116142 0.001549874 0.000322890 62 1 -0.000206918 0.000104749 0.000000428 63 1 0.000002073 -0.000497730 -0.000123691 64 1 0.000182088 0.000208597 0.000112036 65 6 -0.000155048 0.000051275 -0.000718221 66 6 -0.000116626 -0.000585140 -0.000313333 67 6 0.000065615 0.000472263 0.000068472 68 6 -0.000760077 0.000166950 0.000258367 69 6 -0.000291249 -0.000278015 0.000115301 70 1 0.000134146 -0.000089595 0.000030279 71 1 0.000117529 0.000008194 -0.000294738 72 1 -0.000135777 0.000264108 -0.000140774 73 1 0.000149778 0.000273766 -0.000270775 74 1 -0.000129853 0.000269847 0.000362719 75 8 -0.001014501 0.000584231 0.001020703 76 8 0.000036896 0.000413911 -0.000086174 77 1 -0.000117616 0.000013392 0.000071701 78 8 0.000112510 -0.000228387 -0.000050048 79 1 -0.000126746 0.000072621 -0.000048419 80 8 -0.000135221 -0.000986972 0.000091676 81 1 0.000913884 0.000356401 0.000048227 82 6 0.001831338 -0.000039887 0.002155325 83 8 -0.001092814 -0.001126505 -0.000511345 84 8 0.000513539 -0.000075433 -0.001469282 85 6 0.000077862 0.000049646 -0.000571536 86 1 -0.000120064 -0.000169149 -0.000067714 87 1 0.000254776 -0.000219012 0.000172308 88 1 0.000101016 -0.000051118 -0.000150357 89 6 0.000892623 -0.000126945 -0.000172328 90 1 -0.000028886 0.000365734 -0.000276541 91 1 -0.000210576 -0.000032660 0.000163725 92 1 0.000007031 0.000128149 -0.000010695 93 19 0.007544735 0.000360202 0.001304771 ------------------------------------------------------------------- Cartesian Forces: Max 0.009882122 RMS 0.001761782 Leave Link 716 at Thu Oct 23 04:53:06 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010695630 RMS 0.001759347 Search for a local minimum. Step number 29 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17593D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 28 29 DE= -1.71D-03 DEPred=-2.19D-03 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 1.7051D+00 1.1305D+00 Trust test= 7.84D-01 RLast= 3.77D-01 DXMaxT set to 1.13D+00 ITU= 1 0 1 -1 1 0 1 0 1 1 0 -1 1 1 1 1 1 -1 0 0 ITU= 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00289 0.00320 0.00362 0.00376 Eigenvalues --- 0.00472 0.00511 0.00529 0.00562 0.00620 Eigenvalues --- 0.00674 0.00794 0.00984 0.01189 0.01308 Eigenvalues --- 0.01325 0.01362 0.01364 0.01411 0.01487 Eigenvalues --- 0.01532 0.01554 0.01563 0.01567 0.01582 Eigenvalues --- 0.01584 0.01609 0.01661 0.01685 0.01697 Eigenvalues --- 0.01725 0.01764 0.01822 0.01962 0.02211 Eigenvalues --- 0.02263 0.02277 0.02331 0.02466 0.02494 Eigenvalues --- 0.02808 0.02851 0.02916 0.03034 0.03090 Eigenvalues --- 0.03204 0.03339 0.03623 0.03752 0.04117 Eigenvalues --- 0.04269 0.04325 0.04371 0.04508 0.04528 Eigenvalues --- 0.04630 0.04679 0.04798 0.04829 0.04858 Eigenvalues --- 0.04918 0.04948 0.05038 0.05130 0.05175 Eigenvalues --- 0.05220 0.05275 0.05377 0.05484 0.05508 Eigenvalues --- 0.05585 0.05715 0.05799 0.05841 0.06252 Eigenvalues --- 0.06348 0.06471 0.06525 0.06562 0.06760 Eigenvalues --- 0.06785 0.06805 0.06906 0.07090 0.07116 Eigenvalues --- 0.07148 0.07185 0.07226 0.07336 0.07373 Eigenvalues --- 0.07613 0.07681 0.07945 0.08369 0.08543 Eigenvalues --- 0.08806 0.09202 0.09394 0.09705 0.10178 Eigenvalues --- 0.10288 0.10347 0.10369 0.10415 0.10530 Eigenvalues --- 0.10776 0.10817 0.10878 0.10952 0.10983 Eigenvalues --- 0.11256 0.11368 0.12014 0.12443 0.12703 Eigenvalues --- 0.13370 0.13919 0.14422 0.14768 0.15232 Eigenvalues --- 0.15787 0.15867 0.15885 0.15955 0.15976 Eigenvalues --- 0.15987 0.15990 0.15995 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16011 0.16018 0.16021 0.16034 0.16132 Eigenvalues --- 0.16244 0.16499 0.16902 0.17140 0.17443 Eigenvalues --- 0.17683 0.17970 0.18165 0.18645 0.18712 Eigenvalues --- 0.19065 0.19285 0.19515 0.19572 0.20104 Eigenvalues --- 0.20215 0.20390 0.20891 0.21143 0.22415 Eigenvalues --- 0.23055 0.23395 0.23814 0.24447 0.24667 Eigenvalues --- 0.24875 0.24933 0.24994 0.25025 0.25142 Eigenvalues --- 0.25318 0.25371 0.25444 0.25779 0.25841 Eigenvalues --- 0.26021 0.26094 0.26233 0.26437 0.26586 Eigenvalues --- 0.26773 0.26822 0.27621 0.28034 0.28419 Eigenvalues --- 0.28707 0.29276 0.29454 0.30213 0.30568 Eigenvalues --- 0.31000 0.31191 0.31376 0.31396 0.31461 Eigenvalues --- 0.31550 0.31645 0.31725 0.31752 0.31762 Eigenvalues --- 0.31787 0.31911 0.31928 0.31942 0.31970 Eigenvalues --- 0.32064 0.32162 0.32308 0.33091 0.33886 Eigenvalues --- 0.34018 0.34033 0.34059 0.34100 0.34152 Eigenvalues --- 0.34218 0.34233 0.34245 0.34274 0.34312 Eigenvalues --- 0.34377 0.34387 0.34400 0.37623 0.39064 Eigenvalues --- 0.39571 0.39886 0.40016 0.40380 0.41248 Eigenvalues --- 0.41393 0.41909 0.42372 0.42524 0.42961 Eigenvalues --- 0.43162 0.43572 0.43837 0.43953 0.44079 Eigenvalues --- 0.44126 0.44280 0.44557 0.44778 0.45572 Eigenvalues --- 0.45723 0.45751 0.46057 0.46314 0.48165 Eigenvalues --- 0.49520 0.51309 0.51879 0.54033 0.54262 Eigenvalues --- 0.55395 0.56153 0.56836 0.57381 0.57645 Eigenvalues --- 0.57690 0.58026 0.58106 0.58247 0.58292 Eigenvalues --- 0.64465 0.68743 0.75571 0.94305 0.96466 Eigenvalues --- 0.97278 1.28984 3.28080 RFO step: Lambda=-3.05927857D-03 EMin= 1.71102733D-03 Quartic linear search produced a step of -0.11945. Iteration 1 RMS(Cart)= 0.11154418 RMS(Int)= 0.00124935 Iteration 2 RMS(Cart)= 0.00742094 RMS(Int)= 0.00009653 Iteration 3 RMS(Cart)= 0.00001591 RMS(Int)= 0.00009626 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009626 ITry= 1 IFail=0 DXMaxC= 5.51D-01 DCOld= 1.00D+10 DXMaxT= 1.13D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53569 0.00098 -0.00009 0.00034 0.00026 2.53595 R2 2.58069 -0.00053 -0.00021 0.00173 0.00143 2.58212 R3 2.82541 0.00016 -0.00030 0.00203 0.00174 2.82715 R4 6.94524 0.00556 -0.00203 0.05101 0.04891 6.99415 R5 2.89303 -0.00210 -0.00010 -0.00265 -0.00271 2.89031 R6 2.06637 0.00036 -0.00003 0.00189 0.00186 2.06823 R7 2.73976 0.00274 -0.00052 0.00747 0.00684 2.74660 R8 2.65221 -0.00500 0.00038 -0.00869 -0.00831 2.64390 R9 2.91230 -0.00130 0.00022 0.00124 0.00151 2.91381 R10 2.06677 0.00034 0.00008 -0.00086 -0.00078 2.06598 R11 2.68047 -0.00053 0.00012 -0.00204 -0.00192 2.67854 R12 2.84565 0.00153 0.00024 -0.00211 -0.00177 2.84388 R13 2.07549 0.00003 -0.00003 0.00058 0.00055 2.07605 R14 2.69990 -0.00081 -0.00002 0.00031 0.00029 2.70019 R15 2.04793 0.00002 -0.00002 0.00030 0.00029 2.04821 R16 2.69703 -0.00032 -0.00022 -0.00166 -0.00188 2.69515 R17 1.83578 0.00036 -0.00006 0.00078 0.00073 1.83650 R18 1.83435 -0.00029 0.00002 0.00067 0.00068 1.83503 R19 2.51309 -0.00112 -0.00026 0.00038 0.00011 2.51320 R20 2.31211 -0.00143 -0.00048 -0.00464 -0.00506 2.30705 R21 6.61861 0.00086 -0.00285 0.05044 0.04752 6.66614 R22 2.73434 0.00007 -0.00004 0.00035 0.00030 2.73464 R23 5.03016 0.00136 -0.00197 0.04622 0.04438 5.07455 R24 2.05728 0.00001 0.00001 0.00004 0.00005 2.05733 R25 2.06344 -0.00007 0.00003 0.00019 0.00022 2.06366 R26 2.06416 -0.00001 0.00002 0.00032 0.00034 2.06451 R27 2.93798 -0.00653 -0.00050 0.00299 0.00249 2.94047 R28 2.06491 0.00044 0.00004 0.00019 0.00022 2.06513 R29 2.70415 -0.00394 0.00023 -0.00374 -0.00347 2.70068 R30 2.87700 -0.00046 0.00017 -0.00184 -0.00167 2.87533 R31 2.91300 -0.00016 0.00043 -0.00704 -0.00666 2.90634 R32 2.07021 0.00064 0.00000 0.00063 0.00062 2.07084 R33 2.67277 -0.00018 -0.00012 0.00196 0.00184 2.67461 R34 2.72001 -0.01070 0.00017 -0.00135 -0.00118 2.71883 R35 2.94323 0.00079 -0.00026 0.00224 0.00198 2.94521 R36 2.07745 0.00023 0.00010 -0.00109 -0.00098 2.07646 R37 2.66971 0.00349 -0.00001 0.00090 0.00089 2.67060 R38 2.92299 -0.00216 -0.00054 0.00123 0.00072 2.92370 R39 2.07523 0.00004 0.00000 0.00000 0.00000 2.07523 R40 2.67532 0.00040 0.00023 -0.00274 -0.00252 2.67280 R41 2.06362 -0.00048 0.00009 -0.00016 -0.00006 2.06355 R42 2.73373 -0.00676 0.00015 -0.00266 -0.00251 2.73122 R43 1.85550 0.00075 0.00030 -0.00196 -0.00166 1.85384 R44 1.83351 -0.00045 0.00001 0.00035 0.00037 1.83388 R45 2.50522 0.00056 -0.00013 0.00174 0.00161 2.50683 R46 2.30715 -0.00012 -0.00006 -0.00061 -0.00067 2.30647 R47 2.73920 0.00005 0.00006 -0.00073 -0.00067 2.73853 R48 2.90764 -0.00267 0.00032 -0.00078 -0.00045 2.90718 R49 2.06553 0.00054 0.00003 0.00018 0.00021 2.06574 R50 2.69554 -0.00074 0.00009 -0.00128 -0.00118 2.69435 R51 2.89527 0.00240 0.00000 0.00179 0.00178 2.89705 R52 2.90526 0.00194 0.00009 -0.00208 -0.00200 2.90325 R53 2.06464 -0.00039 -0.00001 0.00112 0.00111 2.06575 R54 2.72074 0.00083 -0.00052 0.00726 0.00674 2.72748 R55 2.64630 0.00016 0.00031 -0.00541 -0.00509 2.64120 R56 2.90176 0.00065 -0.00009 0.00136 0.00127 2.90303 R57 2.07270 0.00010 -0.00001 0.00049 0.00048 2.07319 R58 2.68602 -0.00005 0.00001 -0.00032 -0.00031 2.68571 R59 2.97276 -0.00364 -0.00003 0.00049 0.00047 2.97322 R60 2.06553 -0.00003 -0.00007 -0.00013 -0.00020 2.06534 R61 2.69630 0.00012 0.00054 -0.00456 -0.00401 2.69228 R62 2.04979 0.00174 -0.00008 0.00082 0.00074 2.05053 R63 2.72517 -0.00004 -0.00001 -0.00131 -0.00132 2.72385 R64 1.83936 -0.00015 0.00006 0.00018 0.00024 1.83960 R65 1.84213 -0.00100 -0.00007 0.00079 0.00072 1.84286 R66 2.52858 -0.00007 -0.00007 0.00248 0.00242 2.53099 R67 2.30473 0.00017 -0.00002 0.00179 0.00177 2.30649 R68 2.74412 -0.00046 -0.00017 0.00371 0.00355 2.74766 R69 2.05653 -0.00009 0.00011 -0.00178 -0.00166 2.05487 R70 2.06096 -0.00015 -0.00004 0.00018 0.00014 2.06111 R71 2.06127 -0.00005 0.00000 0.00001 0.00001 2.06128 R72 2.88952 0.00068 -0.00026 -0.00112 -0.00138 2.88815 R73 2.08103 0.00012 0.00008 -0.00051 -0.00043 2.08060 R74 2.69976 0.00026 -0.00009 0.00025 0.00016 2.69992 R75 2.90064 0.00161 -0.00015 -0.00010 -0.00025 2.90039 R76 2.91077 -0.00037 0.00014 -0.00078 -0.00063 2.91014 R77 2.06812 -0.00002 0.00002 -0.00018 -0.00016 2.06795 R78 2.69156 0.00027 -0.00003 0.00013 0.00010 2.69165 R79 2.67176 -0.00012 -0.00003 0.00098 0.00095 2.67271 R80 2.91888 0.00002 0.00008 -0.00031 -0.00024 2.91864 R81 2.06787 0.00014 -0.00001 0.00008 0.00007 2.06794 R82 2.66394 -0.00018 -0.00004 0.00050 0.00046 2.66440 R83 2.90656 -0.00008 0.00019 -0.00244 -0.00225 2.90431 R84 2.07352 -0.00025 -0.00004 0.00025 0.00021 2.07373 R85 2.67161 -0.00072 0.00007 -0.00119 -0.00111 2.67049 R86 2.06985 -0.00039 -0.00002 0.00036 0.00034 2.07019 R87 1.83305 -0.00013 0.00003 0.00035 0.00039 1.83344 R88 1.83802 -0.00014 0.00001 0.00072 0.00073 1.83875 R89 1.84177 -0.00067 0.00003 0.00026 0.00028 1.84205 R90 2.53440 0.00009 -0.00012 0.00262 0.00250 2.53690 R91 2.29045 -0.00016 0.00007 -0.00025 -0.00018 2.29027 R92 2.71788 -0.00005 -0.00006 0.00085 0.00080 2.71868 R93 2.06134 0.00003 -0.00001 0.00025 0.00024 2.06158 R94 2.06160 -0.00030 0.00003 -0.00033 -0.00030 2.06130 R95 2.06645 -0.00014 0.00005 -0.00040 -0.00035 2.06610 R96 2.06321 -0.00007 0.00002 -0.00043 -0.00041 2.06280 R97 2.06255 -0.00007 0.00003 -0.00032 -0.00030 2.06225 R98 2.05719 0.00001 -0.00002 0.00040 0.00038 2.05757 A1 2.17001 -0.00182 0.00002 -0.00174 -0.00186 2.16816 A2 2.18919 0.00045 0.00053 -0.00267 -0.00211 2.18708 A3 2.65917 0.00169 -0.00106 0.01451 0.01316 2.67233 A4 1.92145 0.00144 -0.00056 0.00351 0.00298 1.92443 A5 0.75791 0.00239 0.00044 -0.01308 -0.01198 0.74593 A6 1.90252 0.00265 0.00083 -0.00837 -0.00750 1.89502 A7 1.93392 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-0.00296 0.02116 0.01820 -0.78869 D107 -1.47771 0.00325 0.00121 0.02422 0.02539 -1.45233 D108 0.50515 0.00002 -0.00080 0.02695 0.02609 0.53124 D109 2.62900 0.00020 0.00029 0.02519 0.02544 2.65444 D110 2.79426 0.00280 0.00080 0.02224 0.02303 2.81729 D111 -1.50606 -0.00043 -0.00121 0.02497 0.02373 -1.48233 D112 0.61779 -0.00025 -0.00012 0.02321 0.02308 0.64087 D113 0.69516 0.00287 0.00074 0.01759 0.01830 0.71346 D114 2.67802 -0.00036 -0.00127 0.02033 0.01900 2.69703 D115 -1.48131 -0.00017 -0.00018 0.01856 0.01835 -1.46296 D116 -1.34398 -0.00125 0.00072 -0.02239 -0.02176 -1.36574 D117 2.77780 0.00008 0.00147 -0.01273 -0.01116 2.76665 D118 0.71349 0.00117 0.00164 -0.01760 -0.01598 0.69751 D119 2.19358 -0.00174 0.00239 0.02069 0.02311 2.21669 D120 -1.97585 -0.00070 0.00187 0.01993 0.02179 -1.95406 D121 0.14170 0.00125 0.00187 0.02146 0.02332 0.16503 D122 2.98538 0.00022 -0.00227 -0.00614 -0.00841 2.97697 D123 -0.13321 0.00180 0.00475 0.00271 0.00746 -0.12575 D124 -1.13048 -0.00022 0.00353 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D142 0.74457 -0.00179 -0.00837 -0.00611 -0.01449 0.73008 D143 -0.44889 0.00404 0.00579 0.01391 0.01972 -0.42916 D144 2.85851 0.00036 -0.00842 -0.00693 -0.01536 2.84316 D145 1.43006 0.00021 0.00154 -0.02445 -0.02292 1.40713 D146 -0.65561 0.00024 0.00126 -0.02221 -0.02095 -0.67655 D147 -2.78055 0.00004 0.00132 -0.02213 -0.02082 -2.80137 D148 -0.62941 0.00087 0.00107 -0.02086 -0.01978 -0.64920 D149 -2.71508 0.00090 0.00080 -0.01861 -0.01781 -2.73288 D150 1.44316 0.00070 0.00086 -0.01854 -0.01768 1.42548 D151 -2.74211 -0.00032 0.00153 -0.02466 -0.02313 -2.76524 D152 1.45541 -0.00029 0.00125 -0.02241 -0.02115 1.43426 D153 -0.66953 -0.00049 0.00131 -0.02233 -0.02102 -0.69056 D154 -0.38237 -0.00067 -0.00122 0.02614 0.02491 -0.35746 D155 -2.49584 0.00002 -0.00170 0.02990 0.02820 -2.46764 D156 1.71075 -0.00052 -0.00163 0.02755 0.02592 1.73666 D157 -2.58096 0.00097 0.00232 -0.01936 -0.01706 -2.59802 D158 -0.46803 0.00012 0.00250 -0.02144 -0.01894 -0.48698 D159 1.55161 0.00045 0.00256 -0.02036 -0.01776 1.53385 D160 0.87375 0.00011 -0.00078 0.00160 0.00080 0.87456 D161 2.94092 0.00068 -0.00037 -0.00022 -0.00060 2.94032 D162 -1.32004 0.00121 -0.00124 0.00318 0.00193 -1.31811 D163 2.94349 -0.00026 -0.00046 0.00016 -0.00031 2.94317 D164 -1.27253 0.00031 -0.00005 -0.00166 -0.00172 -1.27425 D165 0.74969 0.00084 -0.00092 0.00174 0.00081 0.75050 D166 -1.25029 -0.00025 -0.00052 0.00029 -0.00024 -1.25052 D167 0.81688 0.00032 -0.00010 -0.00154 -0.00164 0.81524 D168 2.83910 0.00085 -0.00098 0.00187 0.00089 2.83999 D169 0.85756 -0.00001 -0.00106 0.00969 0.00865 0.86621 D170 2.99887 -0.00037 -0.00114 0.01103 0.00987 3.00874 D171 -1.22461 -0.00012 -0.00112 0.01001 0.00889 -1.21572 D172 -2.23781 0.00301 0.00079 0.01738 0.01818 -2.21963 D173 -0.15211 -0.00129 0.00062 0.01095 0.01158 -0.14054 D174 1.93001 0.00023 0.00057 0.01630 0.01687 1.94689 D175 1.99763 0.00280 0.00074 0.01764 0.01838 2.01600 D176 -2.19986 -0.00151 0.00057 0.01121 0.01178 -2.18808 D177 -0.11774 0.00002 0.00052 0.01656 0.01707 -0.10066 D178 -0.04856 0.00385 0.00136 0.01530 0.01666 -0.03190 D179 2.03714 -0.00046 0.00120 0.00887 0.01006 2.04720 D180 -2.16392 0.00107 0.00115 0.01422 0.01536 -2.14856 D181 1.72352 -0.00093 0.00174 -0.00499 -0.00326 1.72025 D182 -0.47621 -0.00002 0.00112 -0.00177 -0.00064 -0.47685 D183 -2.53978 0.00013 0.00112 -0.00202 -0.00090 -2.54069 D184 2.22348 0.00041 -0.00178 0.02716 0.02538 2.24886 D185 -1.96492 0.00095 -0.00176 0.02675 0.02499 -1.93993 D186 0.12907 0.00051 -0.00166 0.02794 0.02629 0.15535 D187 0.06452 -0.00096 -0.00571 -0.01804 -0.02371 0.04082 D188 3.03922 0.00308 0.00858 0.00340 0.01194 3.05116 D189 -0.87559 -0.00051 -0.00159 0.00344 0.00185 -0.87375 D190 1.27088 -0.00051 -0.00161 0.00498 0.00337 1.27425 D191 -2.94973 -0.00039 -0.00157 0.00425 0.00268 -2.94705 D192 -3.12096 -0.00032 -0.00008 0.00124 0.00116 -3.11980 D193 1.08753 0.00006 0.00014 -0.00168 -0.00155 1.08598 D194 -1.03078 -0.00001 -0.00022 0.00068 0.00046 -1.03032 D195 1.06844 0.00011 -0.00010 0.00090 0.00080 1.06924 D196 -1.00626 0.00050 0.00012 -0.00203 -0.00191 -1.00816 D197 -3.12457 0.00042 -0.00024 0.00034 0.00010 -3.12447 D198 -1.05023 -0.00065 -0.00004 -0.00021 -0.00025 -1.05048 D199 -3.12492 -0.00026 0.00017 -0.00313 -0.00296 -3.12788 D200 1.03995 -0.00034 -0.00018 -0.00077 -0.00095 1.03900 D201 1.06133 -0.00043 -0.00012 -0.00058 -0.00070 1.06063 D202 -1.01350 -0.00002 -0.00011 -0.00098 -0.00108 -1.01458 D203 -3.07578 -0.00053 -0.00031 -0.00477 -0.00508 -3.08086 D204 3.02011 -0.00033 0.00435 0.00318 0.00752 3.02764 D205 -0.17211 0.00028 -0.00290 0.00698 0.00407 -0.16804 D206 -1.19541 -0.00037 0.00424 0.00107 0.00531 -1.19010 D207 1.89556 0.00024 -0.00301 0.00487 0.00186 1.89741 D208 0.88339 0.00036 0.00433 0.00405 0.00839 0.89178 D209 -2.30883 0.00097 -0.00292 0.00785 0.00493 -2.30390 D210 2.95038 -0.00001 0.00013 -0.00118 -0.00105 2.94933 D211 0.88742 0.00007 0.00007 -0.00081 -0.00074 0.88667 D212 -1.13066 0.00010 0.00020 -0.00150 -0.00131 -1.13197 D213 0.92130 -0.00001 0.00009 -0.00028 -0.00019 0.92111 D214 -1.14167 0.00008 0.00003 0.00008 0.00011 -1.14155 D215 3.12344 0.00010 0.00016 -0.00061 -0.00045 3.12299 D216 -1.21964 -0.00032 0.00027 -0.00184 -0.00156 -1.22120 D217 3.00058 -0.00024 0.00021 -0.00147 -0.00126 2.99932 D218 0.98250 -0.00022 0.00034 -0.00216 -0.00182 0.98068 D219 -1.02323 -0.00042 0.00000 0.00233 0.00234 -1.02089 D220 -3.11676 -0.00005 -0.00004 0.00293 0.00289 -3.11386 D221 1.06345 -0.00019 -0.00002 0.00303 0.00301 1.06646 D222 -2.79938 0.00019 -0.00122 0.01222 0.01100 -2.78838 D223 -0.69317 -0.00027 -0.00112 0.01199 0.01087 -0.68229 D224 1.33864 0.00016 -0.00121 0.01221 0.01100 1.34964 D225 -0.87612 -0.00008 0.00016 -0.00357 -0.00341 -0.87954 D226 1.18531 0.00015 0.00045 -0.00524 -0.00479 1.18053 D227 -3.05108 0.00032 0.00029 -0.00254 -0.00225 -3.05333 D228 1.18441 -0.00031 0.00016 -0.00400 -0.00383 1.18057 D229 -3.03734 -0.00008 0.00046 -0.00567 -0.00521 -3.04255 D230 -0.99055 0.00008 0.00030 -0.00296 -0.00267 -0.99322 D231 -3.04746 -0.00023 0.00010 -0.00393 -0.00383 -3.05129 D232 -0.98602 0.00000 0.00040 -0.00560 -0.00520 -0.99123 D233 1.06077 0.00017 0.00023 -0.00289 -0.00266 1.05811 D234 -0.91805 -0.00009 -0.00001 0.00194 0.00194 -0.91611 D235 1.25734 -0.00001 0.00004 0.00190 0.00194 1.25927 D236 -2.95485 0.00008 0.00007 0.00167 0.00174 -2.95312 D237 -1.14972 0.00012 0.00001 0.00426 0.00428 -1.14544 D238 0.92371 0.00028 -0.00019 0.00397 0.00377 0.92749 D239 3.04284 0.00026 0.00005 0.00221 0.00225 3.04510 D240 3.06696 -0.00001 0.00000 0.00299 0.00299 3.06995 D241 -1.14279 0.00015 -0.00021 0.00270 0.00249 -1.14030 D242 0.97634 0.00013 0.00003 0.00093 0.00097 0.97731 D243 1.03782 0.00019 0.00012 0.00210 0.00222 1.04004 D244 3.11125 0.00035 -0.00008 0.00181 0.00172 3.11297 D245 -1.05281 0.00033 0.00016 0.00004 0.00020 -1.05261 D246 1.44302 -0.00036 -0.00081 0.01386 0.01305 1.45606 D247 -0.71870 -0.00013 -0.00071 0.01539 0.01468 -0.70402 D248 -2.76854 -0.00013 -0.00093 0.01698 0.01606 -2.75248 D249 0.09400 0.00055 -0.00386 0.01576 0.01189 0.10589 D250 -2.99784 -0.00014 0.00327 0.01216 0.01543 -2.98240 D251 2.75996 -0.00001 0.00073 -0.01676 -0.01604 2.74392 D252 -1.44761 -0.00011 0.00078 -0.01775 -0.01697 -1.46457 D253 0.69234 0.00021 0.00072 -0.01676 -0.01604 0.67630 Item Value Threshold Converged? Maximum Force 0.010696 0.000450 NO RMS Force 0.001759 0.000300 NO Maximum Displacement 0.550593 0.001800 NO RMS Displacement 0.115984 0.001200 NO Predicted change in Energy=-1.919769D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:53:07 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.389195 0.910273 1.137040 2 6 0 -5.499363 -0.884095 -0.227901 3 6 0 -6.528767 -0.444922 -1.270393 4 6 0 -7.857878 -0.156115 -0.544051 5 6 0 -7.615002 0.784035 0.605688 6 1 0 -6.711930 -1.272481 -1.960928 7 1 0 -8.525148 0.323636 -1.273095 8 1 0 -8.407713 1.430524 0.964057 9 1 0 -5.877305 -1.776311 0.280972 10 8 0 -5.309723 0.159081 0.766232 11 8 0 -4.167697 -1.063675 -0.617612 12 8 0 -6.091525 0.652245 -2.054059 13 1 0 -5.609674 1.281511 -1.491646 14 8 0 -8.367993 -1.427709 -0.138432 15 1 0 -9.192682 -1.293523 0.356377 16 6 0 -5.977169 1.958895 2.121334 17 8 0 -7.010380 2.606238 2.652500 18 8 0 -4.807286 2.209653 2.364119 19 6 0 -6.694297 3.665290 3.586645 20 1 0 -7.658403 4.042082 3.923953 21 1 0 -6.117455 3.266273 4.423659 22 1 0 -6.124417 4.450891 3.085044 23 6 0 -2.570664 -0.402420 -2.236429 24 6 0 -1.325855 -1.616683 -0.559776 25 6 0 -1.625193 -2.803476 -1.491049 26 6 0 -3.115725 -2.818132 -1.946176 27 6 0 -3.727888 -1.397298 -1.932658 28 1 0 -2.009957 -0.747282 -3.108741 29 1 0 -1.438954 -3.718472 -0.911828 30 1 0 -3.096104 -3.178232 -2.983436 31 1 0 -4.530857 -1.309165 -2.667442 32 1 0 -1.851336 -1.779679 0.387940 33 8 0 -1.737302 -0.364733 -1.076034 34 8 0 0.063156 -1.572692 -0.187363 35 8 0 -0.817497 -2.758202 -2.649827 36 1 0 0.088814 -3.017113 -2.377894 37 8 0 -3.933739 -3.632694 -1.128970 38 1 0 -3.792231 -4.559251 -1.380431 39 6 0 -3.118669 0.991457 -2.504643 40 8 0 -3.340692 1.126500 -3.805498 41 8 0 -3.361208 1.841053 -1.662583 42 6 0 1.692075 0.180411 0.089164 43 6 0 3.760580 -1.087924 0.017559 44 6 0 3.437480 -1.160744 -1.482651 45 6 0 1.982990 -1.572898 -1.755692 46 6 0 0.959154 -0.712724 -0.926641 47 1 0 2.167665 0.995456 -0.462635 48 1 0 4.103204 -1.914936 -1.920369 49 1 0 1.802004 -1.392986 -2.818412 50 1 0 0.388484 -0.072247 -1.591141 51 1 0 3.962639 -2.085047 0.417421 52 8 0 2.665435 -0.575723 0.805897 53 8 0 4.877425 -0.261182 0.167965 54 8 0 3.611490 0.104845 -2.105440 55 1 0 4.489620 0.423129 -1.831143 56 8 0 1.795349 -2.967986 -1.535977 57 1 0 1.410982 -3.068140 -0.645336 58 6 0 0.660993 0.843086 1.010023 59 8 0 0.342342 0.405010 2.234927 60 8 0 -0.005152 1.752012 0.541162 61 6 0 0.928354 -0.725988 2.936031 62 1 0 0.935481 -1.610175 2.303119 63 1 0 1.936550 -0.479660 3.271393 64 1 0 0.270620 -0.873630 3.793581 65 6 0 7.196072 -0.622984 0.711292 66 6 0 7.569948 1.704841 1.043024 67 6 0 6.183705 1.911926 1.680976 68 6 0 5.663716 0.593031 2.293790 69 6 0 5.772861 -0.541032 1.262273 70 1 0 7.869787 -0.859171 1.549469 71 1 0 5.491260 2.217358 0.890570 72 1 0 6.293303 0.331553 3.153716 73 1 0 5.497060 -1.493738 1.727462 74 1 0 7.853418 2.575343 0.443529 75 8 0 7.580773 0.619679 0.120464 76 8 0 8.475411 1.499930 2.110028 77 1 0 9.376409 1.682633 1.799972 78 8 0 6.224838 2.977742 2.603080 79 1 0 6.961512 2.790964 3.210699 80 8 0 4.345502 0.710898 2.789223 81 1 0 3.741803 0.584756 2.034360 82 6 0 7.323435 -1.737557 -0.336172 83 8 0 8.471069 -1.865292 -1.020893 84 8 0 6.427795 -2.534562 -0.513528 85 6 0 9.661229 -1.100334 -0.759908 86 1 0 10.476838 -1.700512 -1.165767 87 1 0 9.610885 -0.136210 -1.267610 88 1 0 9.821795 -0.948727 0.310889 89 6 0 -4.059020 2.307969 -4.239340 90 1 0 -5.087271 2.247767 -3.877904 91 1 0 -3.564022 3.207343 -3.869161 92 1 0 -4.032730 2.269866 -5.327174 93 19 0 -2.721331 1.349432 0.908155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1064759 0.0229862 0.0207924 Leave Link 202 at Thu Oct 23 04:53:07 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8796.0111155429 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:53:07 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 754 761 769 770 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:53:10 2014, MaxMem= 1048576000 cpu: 22.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:53:10 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.017602 0.012718 -0.023814 Rot= 1.000000 0.000412 0.000379 0.000158 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.86847925188 Leave Link 401 at Thu Oct 23 04:53:28 2014, MaxMem= 1048576000 cpu: 144.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.05326174129 DIIS: error= 1.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05326174129 IErMin= 1 ErrMin= 1.73D-03 ErrMax= 1.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-02 BMatP= 1.90D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.885 Goal= None Shift= 0.000 GapD= 0.885 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.62D-04 MaxDP=1.62D-02 OVMax= 2.23D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.62D-04 CP: 1.00D+00 E= -3496.08852392265 Delta-E= -0.035262181362 Rises=F Damp=F DIIS: error= 3.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.08852392265 IErMin= 2 ErrMin= 3.16D-04 ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-04 BMatP= 1.90D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 Coeff-Com: -0.559D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.557D-01 0.106D+01 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=5.45D-05 MaxDP=4.82D-03 DE=-3.53D-02 OVMax= 5.73D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.20D-05 CP: 1.00D+00 1.06D+00 E= -3496.08854822689 Delta-E= -0.000024304243 Rises=F Damp=F DIIS: error= 4.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.08854822689 IErMin= 2 ErrMin= 3.16D-04 ErrMax= 4.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-04 BMatP= 3.91D-04 IDIUse=3 WtCom= 3.12D-01 WtEn= 6.88D-01 Coeff-Com: -0.465D-01 0.633D+00 0.414D+00 Coeff-En: 0.000D+00 0.483D+00 0.517D+00 Coeff: -0.145D-01 0.530D+00 0.485D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=3.68D-05 MaxDP=5.21D-03 DE=-2.43D-05 OVMax= 6.45D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.84D-05 CP: 1.00D+00 1.08D+00 3.94D-01 E= -3496.08893494455 Delta-E= -0.000386717660 Rises=F Damp=F DIIS: error= 2.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.08893494455 IErMin= 4 ErrMin= 2.70D-04 ErrMax= 2.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 3.91D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03 Coeff-Com: -0.188D-01 0.215D+00 0.337D+00 0.467D+00 Coeff-En: 0.000D+00 0.000D+00 0.234D+00 0.766D+00 Coeff: -0.187D-01 0.214D+00 0.337D+00 0.468D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=2.13D-03 DE=-3.87D-04 OVMax= 2.94D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.65D-06 CP: 1.00D+00 1.08D+00 5.26D-01 5.25D-01 E= -3496.08905635522 Delta-E= -0.000121410667 Rises=F Damp=F DIIS: error= 5.66D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.08905635522 IErMin= 5 ErrMin= 5.66D-05 ErrMax= 5.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-06 BMatP= 1.67D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-02 0.593D-01 0.161D+00 0.292D+00 0.493D+00 Coeff: -0.603D-02 0.593D-01 0.161D+00 0.292D+00 0.493D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=3.34D-04 DE=-1.21D-04 OVMax= 5.33D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.82D-06 CP: 1.00D+00 1.08D+00 5.43D-01 6.01D-01 6.48D-01 E= -3496.08906280548 Delta-E= -0.000006450264 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.08906280548 IErMin= 6 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-07 BMatP= 8.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.729D-03 0.229D-02 0.405D-01 0.909D-01 0.245D+00 0.622D+00 Coeff: -0.729D-03 0.229D-02 0.405D-01 0.909D-01 0.245D+00 0.622D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=8.78D-07 MaxDP=8.04D-05 DE=-6.45D-06 OVMax= 9.01D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.85D-07 CP: 1.00D+00 1.08D+00 5.48D-01 6.10D-01 6.84D-01 CP: 7.06D-01 E= -3496.08906312595 Delta-E= -0.000000320470 Rises=F Damp=F DIIS: error= 5.28D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.08906312595 IErMin= 7 ErrMin= 5.28D-06 ErrMax= 5.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-08 BMatP= 4.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-03-0.665D-02 0.192D-02 0.129D-01 0.721D-01 0.333D+00 Coeff-Com: 0.586D+00 Coeff: 0.355D-03-0.665D-02 0.192D-02 0.129D-01 0.721D-01 0.333D+00 Coeff: 0.586D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=2.28D-05 DE=-3.20D-07 OVMax= 3.69D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.06D-07 CP: 1.00D+00 1.08D+00 5.48D-01 6.12D-01 6.96D-01 CP: 7.67D-01 6.72D-01 E= -3496.08906317732 Delta-E= -0.000000051370 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.08906317732 IErMin= 8 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-09 BMatP= 6.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-03-0.362D-02-0.204D-02-0.327D-03 0.182D-01 0.122D+00 Coeff-Com: 0.302D+00 0.563D+00 Coeff: 0.236D-03-0.362D-02-0.204D-02-0.327D-03 0.182D-01 0.122D+00 Coeff: 0.302D+00 0.563D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=9.99D-08 MaxDP=1.39D-05 DE=-5.14D-08 OVMax= 2.11D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.61D-08 CP: 1.00D+00 1.08D+00 5.48D-01 6.12D-01 6.98D-01 CP: 7.75D-01 7.29D-01 7.54D-01 E= -3496.08906318112 Delta-E= -0.000000003802 Rises=F Damp=F DIIS: error= 8.74D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.08906318112 IErMin= 9 ErrMin= 8.74D-07 ErrMax= 8.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 5.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.890D-04-0.119D-02-0.143D-02-0.198D-02 0.545D-03 0.257D-01 Coeff-Com: 0.100D+00 0.348D+00 0.530D+00 Coeff: 0.890D-04-0.119D-02-0.143D-02-0.198D-02 0.545D-03 0.257D-01 Coeff: 0.100D+00 0.348D+00 0.530D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=4.01D-08 MaxDP=7.03D-06 DE=-3.80D-09 OVMax= 1.14D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.93D-08 CP: 1.00D+00 1.08D+00 5.48D-01 6.12D-01 6.98D-01 CP: 7.78D-01 7.38D-01 8.17D-01 7.01D-01 E= -3496.08906318201 Delta-E= -0.000000000884 Rises=F Damp=F DIIS: error= 3.53D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.08906318201 IErMin=10 ErrMin= 3.53D-07 ErrMax= 3.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-04-0.927D-04-0.511D-03-0.114D-02-0.276D-02-0.490D-02 Coeff-Com: 0.103D-01 0.118D+00 0.326D+00 0.555D+00 Coeff: 0.136D-04-0.927D-04-0.511D-03-0.114D-02-0.276D-02-0.490D-02 Coeff: 0.103D-01 0.118D+00 0.326D+00 0.555D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=2.35D-06 DE=-8.84D-10 OVMax= 3.84D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.08D+00 5.48D-01 6.12D-01 6.98D-01 CP: 7.78D-01 7.41D-01 8.38D-01 7.61D-01 6.61D-01 E= -3496.08906318216 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.08906318216 IErMin=11 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-05 0.877D-04-0.137D-03-0.451D-03-0.171D-02-0.599D-02 Coeff-Com: -0.567D-02 0.294D-01 0.131D+00 0.330D+00 0.524D+00 Coeff: -0.238D-05 0.877D-04-0.137D-03-0.451D-03-0.171D-02-0.599D-02 Coeff: -0.567D-02 0.294D-01 0.131D+00 0.330D+00 0.524D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=5.69D-09 MaxDP=4.87D-07 DE=-1.49D-10 OVMax= 9.56D-07 SCF Done: E(RB3LYP) = -3496.08906318 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0075 KE= 3.470081796552D+03 PE=-2.576488963189D+04 EE= 1.000270765662D+04 Leave Link 502 at Thu Oct 23 04:58:14 2014, MaxMem= 1048576000 cpu: 2277.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:58:14 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 04:58:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 04:59:29 2014, MaxMem= 1048576000 cpu: 592.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.17037670D+00 4.11518215D-01 4.79269943D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001838152 -0.001541348 0.001381333 2 6 0.001920093 0.000917559 0.004161619 3 6 0.002288478 -0.002708418 -0.002945134 4 6 -0.000311994 -0.000474919 -0.000088117 5 6 0.000197000 0.003657825 -0.000115169 6 1 0.000142889 -0.000732276 -0.000004214 7 1 -0.000118957 -0.000051559 0.000024273 8 1 -0.000207715 -0.000283559 0.000144434 9 1 0.000834159 0.000063021 0.001095733 10 8 -0.002742287 0.002435698 -0.001892841 11 8 0.000096738 -0.002609574 -0.003334180 12 8 0.000054117 0.000373266 0.000791167 13 1 -0.000366391 0.000237396 0.000480897 14 8 0.000371117 0.000302897 -0.000348097 15 1 0.000547796 0.000150364 -0.000320700 16 6 -0.002267982 0.000368965 -0.000391468 17 8 -0.000212795 -0.001497535 0.000488424 18 8 0.001267668 0.000383759 0.001265569 19 6 -0.000053156 0.000077920 -0.000192263 20 1 0.000022485 0.000034981 0.000056105 21 1 -0.000019085 0.000092179 -0.000131197 22 1 0.000031249 -0.000187239 0.000072578 23 6 -0.004874082 -0.005080694 0.002305484 24 6 0.001455877 -0.005549343 0.005265296 25 6 -0.001074276 0.001177511 -0.000581190 26 6 0.000485663 -0.000154066 0.001639508 27 6 0.001149900 0.001098404 -0.002376914 28 1 0.000147806 0.000432351 -0.000519571 29 1 -0.000433011 -0.000456983 0.000539546 30 1 -0.000304987 0.001423617 -0.000537258 31 1 0.000241032 0.000049873 0.000629278 32 1 0.000662546 -0.000402086 0.000745045 33 8 0.004335657 0.003844142 -0.003760162 34 8 -0.003418544 0.006118135 -0.003516491 35 8 0.000678807 -0.000329303 -0.000117259 36 1 0.002505722 -0.000648068 -0.002625428 37 8 -0.001510474 0.000149287 0.000529517 38 1 -0.000042827 0.000601572 0.000210569 39 6 0.002676918 0.000667351 -0.002619472 40 8 -0.001393587 -0.000141443 -0.000054230 41 8 -0.000968954 -0.001228890 0.001301790 42 6 0.002928064 0.001755493 0.003034387 43 6 -0.001496346 -0.000896496 0.001426501 44 6 0.000339847 -0.000136319 -0.000905512 45 6 -0.000243102 0.003946014 0.001562994 46 6 -0.000477074 -0.002811902 -0.000490647 47 1 0.000446125 0.000154060 -0.000246016 48 1 -0.000055148 0.000016841 -0.000053613 49 1 0.000755097 -0.000860460 -0.000265304 50 1 -0.001414590 0.000884137 -0.000470160 51 1 -0.000109984 0.000599795 -0.000234718 52 8 -0.001415464 -0.001168564 -0.000159022 53 8 0.000147734 0.000383296 0.000003250 54 8 0.000365633 -0.000268209 0.000047581 55 1 -0.000425056 0.000124380 -0.000013487 56 8 -0.003634551 -0.001412309 0.001169349 57 1 0.001369329 0.000709055 -0.000507444 58 6 -0.006084516 -0.005693372 -0.001708498 59 8 0.000987008 0.000412633 -0.000923262 60 8 0.001271165 0.000549087 0.001342729 61 6 0.001356327 0.002190578 -0.000020281 62 1 -0.000096846 -0.000341397 -0.000857961 63 1 -0.000028598 -0.000415782 -0.000305683 64 1 0.000259260 0.000229189 0.000019760 65 6 0.000189324 0.000191790 -0.001011160 66 6 0.000132541 -0.000557659 -0.000183772 67 6 0.000202512 0.000532200 0.000447652 68 6 -0.000528884 0.000475212 0.000337753 69 6 0.000421381 -0.000150243 0.000810052 70 1 0.000279545 -0.000166676 0.000069519 71 1 0.000100989 -0.000000076 -0.000210974 72 1 -0.000060735 0.000532324 -0.000114899 73 1 0.000141167 0.000359627 -0.000440613 74 1 -0.000135600 0.000279950 0.000340332 75 8 -0.000152449 0.000005746 0.000656453 76 8 0.000042538 0.000435677 -0.000404687 77 1 -0.000333396 -0.000160734 0.000066357 78 8 0.000327916 -0.000293351 0.000017524 79 1 -0.000375836 0.000044576 -0.000326101 80 8 -0.000281554 -0.000883147 0.000285991 81 1 0.000425482 0.000711123 0.000342291 82 6 0.003017833 -0.000259840 0.002315520 83 8 -0.001946142 -0.001299176 -0.000363420 84 8 0.000885574 -0.000352585 -0.002103957 85 6 -0.000824275 0.000174095 -0.000219235 86 1 -0.000164652 0.000013107 -0.000070798 87 1 -0.000000183 0.000128100 0.000082429 88 1 -0.000122171 -0.000024781 0.000102871 89 6 0.000963556 -0.000556583 -0.000574425 90 1 -0.000136973 0.000774776 0.000181312 91 1 -0.000426315 0.000018012 0.000364959 92 1 0.000038680 0.000170342 0.000001908 93 19 0.003621349 0.001327678 0.001499365 ------------------------------------------------------------------- Cartesian Forces: Max 0.006118135 RMS 0.001488760 Leave Link 716 at Thu Oct 23 04:59:29 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009521266 RMS 0.001396577 Search for a local minimum. Step number 30 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13966D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 DE= -2.22D-03 DEPred=-1.92D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-01 DXNew= 1.9013D+00 1.3489D+00 Trust test= 1.16D+00 RLast= 4.50D-01 DXMaxT set to 1.35D+00 ITU= 1 1 0 1 -1 1 0 1 0 1 1 0 -1 1 1 1 1 1 -1 0 ITU= 0 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00293 0.00323 0.00359 0.00385 Eigenvalues --- 0.00475 0.00514 0.00558 0.00561 0.00573 Eigenvalues --- 0.00674 0.00800 0.00982 0.01211 0.01285 Eigenvalues --- 0.01325 0.01364 0.01403 0.01438 0.01491 Eigenvalues --- 0.01532 0.01553 0.01562 0.01563 0.01582 Eigenvalues --- 0.01583 0.01611 0.01660 0.01684 0.01696 Eigenvalues --- 0.01722 0.01755 0.01841 0.01937 0.02211 Eigenvalues --- 0.02245 0.02260 0.02298 0.02460 0.02499 Eigenvalues --- 0.02795 0.02849 0.02872 0.02979 0.03125 Eigenvalues --- 0.03246 0.03260 0.03489 0.03646 0.03949 Eigenvalues --- 0.04133 0.04282 0.04354 0.04453 0.04545 Eigenvalues --- 0.04637 0.04688 0.04693 0.04820 0.04850 Eigenvalues --- 0.04895 0.04936 0.05018 0.05060 0.05172 Eigenvalues --- 0.05228 0.05283 0.05345 0.05388 0.05500 Eigenvalues --- 0.05530 0.05600 0.05750 0.05805 0.06246 Eigenvalues --- 0.06312 0.06439 0.06524 0.06568 0.06713 Eigenvalues --- 0.06762 0.06818 0.06881 0.07066 0.07106 Eigenvalues --- 0.07134 0.07187 0.07206 0.07327 0.07373 Eigenvalues --- 0.07482 0.07661 0.07945 0.08362 0.08515 Eigenvalues --- 0.08814 0.09199 0.09380 0.09986 0.10169 Eigenvalues --- 0.10285 0.10299 0.10353 0.10429 0.10522 Eigenvalues --- 0.10778 0.10818 0.10899 0.10961 0.11045 Eigenvalues --- 0.11200 0.11347 0.11986 0.12414 0.12566 Eigenvalues --- 0.13401 0.14091 0.14473 0.14707 0.15228 Eigenvalues --- 0.15802 0.15881 0.15895 0.15954 0.15978 Eigenvalues --- 0.15987 0.15992 0.15996 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16007 Eigenvalues --- 0.16011 0.16020 0.16024 0.16037 0.16110 Eigenvalues --- 0.16291 0.16589 0.16919 0.17148 0.17376 Eigenvalues --- 0.17715 0.18046 0.18201 0.18455 0.19022 Eigenvalues --- 0.19275 0.19314 0.19504 0.19730 0.20105 Eigenvalues --- 0.20261 0.20481 0.20819 0.21240 0.22311 Eigenvalues --- 0.23111 0.23481 0.23953 0.24640 0.24732 Eigenvalues --- 0.24890 0.24911 0.24950 0.25018 0.25148 Eigenvalues --- 0.25346 0.25386 0.25483 0.25755 0.25992 Eigenvalues --- 0.26043 0.26225 0.26306 0.26560 0.26730 Eigenvalues --- 0.26773 0.27349 0.27839 0.28153 0.28315 Eigenvalues --- 0.28904 0.29243 0.29525 0.30259 0.30609 Eigenvalues --- 0.31101 0.31180 0.31373 0.31383 0.31462 Eigenvalues --- 0.31583 0.31647 0.31721 0.31752 0.31780 Eigenvalues --- 0.31800 0.31910 0.31929 0.31941 0.31976 Eigenvalues --- 0.32061 0.32163 0.32307 0.32817 0.33790 Eigenvalues --- 0.34025 0.34058 0.34079 0.34081 0.34157 Eigenvalues --- 0.34219 0.34231 0.34257 0.34277 0.34303 Eigenvalues --- 0.34367 0.34384 0.34402 0.37826 0.39069 Eigenvalues --- 0.39534 0.39942 0.40053 0.40417 0.41169 Eigenvalues --- 0.41401 0.41893 0.42386 0.42535 0.43006 Eigenvalues --- 0.43163 0.43623 0.43862 0.43954 0.44081 Eigenvalues --- 0.44145 0.44303 0.44532 0.44837 0.45565 Eigenvalues --- 0.45717 0.45771 0.46085 0.46272 0.48106 Eigenvalues --- 0.49546 0.51218 0.52006 0.54070 0.54297 Eigenvalues --- 0.55388 0.56217 0.56958 0.57305 0.57638 Eigenvalues --- 0.57681 0.58001 0.58113 0.58238 0.58301 Eigenvalues --- 0.65664 0.67323 0.75833 0.94118 0.96486 Eigenvalues --- 0.97045 1.09625 3.34182 RFO step: Lambda=-5.01517985D-03 EMin= 1.93288101D-03 Quartic linear search produced a step of 0.33938. Iteration 1 RMS(Cart)= 0.15282376 RMS(Int)= 0.00293644 Iteration 2 RMS(Cart)= 0.01216243 RMS(Int)= 0.00025546 Iteration 3 RMS(Cart)= 0.00004193 RMS(Int)= 0.00025511 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025511 ITry= 1 IFail=0 DXMaxC= 5.83D-01 DCOld= 1.00D+10 DXMaxT= 1.35D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53595 0.00005 0.00009 0.00026 0.00040 2.53634 R2 2.58212 0.00226 0.00048 0.00365 0.00408 2.58620 R3 2.82715 -0.00025 0.00059 -0.00151 -0.00085 2.82630 R4 6.99415 0.00318 0.01660 0.04154 0.05794 7.05209 R5 2.89031 -0.00088 -0.00092 -0.00068 -0.00157 2.88874 R6 2.06823 0.00017 0.00063 0.00055 0.00118 2.06941 R7 2.74660 0.00453 0.00232 0.00418 0.00639 2.75299 R8 2.64390 -0.00123 -0.00282 -0.00898 -0.01180 2.63210 R9 2.91381 -0.00132 0.00051 -0.00077 -0.00026 2.91355 R10 2.06598 0.00053 -0.00027 0.00046 0.00019 2.06618 R11 2.67854 -0.00033 -0.00065 -0.00217 -0.00282 2.67572 R12 2.84388 0.00010 -0.00060 0.00147 0.00096 2.84484 R13 2.07605 0.00003 0.00019 0.00010 0.00029 2.07633 R14 2.70019 -0.00092 0.00010 -0.00157 -0.00147 2.69872 R15 2.04821 0.00003 0.00010 0.00034 0.00044 2.04865 R16 2.69515 0.00064 -0.00064 -0.00420 -0.00484 2.69031 R17 1.83650 0.00025 0.00025 0.00110 0.00135 1.83785 R18 1.83503 -0.00061 0.00023 -0.00040 -0.00017 1.83486 R19 2.51320 -0.00042 0.00004 -0.00183 -0.00179 2.51141 R20 2.30705 0.00168 -0.00172 0.00390 0.00233 2.30938 R21 6.66614 0.00040 0.01613 0.02497 0.04102 6.70716 R22 2.73464 -0.00012 0.00010 0.00081 0.00091 2.73555 R23 5.07455 0.00015 0.01506 0.00480 0.02014 5.09469 R24 2.05733 0.00001 0.00002 -0.00011 -0.00009 2.05724 R25 2.06366 -0.00015 0.00007 -0.00039 -0.00032 2.06334 R26 2.06451 -0.00015 0.00012 -0.00025 -0.00014 2.06437 R27 2.94047 -0.00437 0.00084 -0.01867 -0.01775 2.92272 R28 2.06513 0.00035 0.00007 0.00130 0.00138 2.06650 R29 2.70068 -0.00067 -0.00118 0.00024 -0.00099 2.69968 R30 2.87533 -0.00031 -0.00057 0.00116 0.00059 2.87592 R31 2.90634 0.00077 -0.00226 -0.00468 -0.00704 2.89930 R32 2.07084 0.00039 0.00021 0.00222 0.00243 2.07326 R33 2.67461 0.00158 0.00062 0.01165 0.01210 2.68671 R34 2.71883 -0.00748 -0.00040 -0.01875 -0.01915 2.69968 R35 2.94521 -0.00012 0.00067 0.00083 0.00155 2.94676 R36 2.07646 0.00059 -0.00033 0.00068 0.00035 2.07681 R37 2.67060 0.00404 0.00030 0.00768 0.00798 2.67858 R38 2.92370 -0.00202 0.00024 -0.00606 -0.00565 2.91806 R39 2.07523 0.00003 0.00000 0.00005 0.00005 2.07528 R40 2.67280 0.00090 -0.00085 -0.00016 -0.00101 2.67179 R41 2.06355 -0.00060 -0.00002 -0.00190 -0.00192 2.06164 R42 2.73122 -0.00478 -0.00085 -0.00972 -0.01057 2.72065 R43 1.85384 0.00176 -0.00056 0.00040 -0.00016 1.85368 R44 1.83388 -0.00063 0.00012 -0.00066 -0.00053 1.83334 R45 2.50683 0.00027 0.00055 0.00194 0.00249 2.50932 R46 2.30647 0.00023 -0.00023 0.00028 0.00005 2.30652 R47 2.73853 0.00011 -0.00023 -0.00062 -0.00085 2.73768 R48 2.90718 -0.00132 -0.00015 0.00031 0.00018 2.90737 R49 2.06574 0.00043 0.00007 0.00138 0.00145 2.06719 R50 2.69435 -0.00066 -0.00040 -0.00011 -0.00052 2.69383 R51 2.89705 -0.00123 0.00060 -0.00120 -0.00059 2.89646 R52 2.90325 0.00145 -0.00068 0.00239 0.00170 2.90495 R53 2.06575 -0.00065 0.00038 -0.00134 -0.00096 2.06479 R54 2.72748 -0.00033 0.00229 0.00322 0.00549 2.73297 R55 2.64120 0.00125 -0.00173 -0.00146 -0.00319 2.63802 R56 2.90303 0.00017 0.00043 0.00037 0.00079 2.90382 R57 2.07319 -0.00002 0.00016 0.00010 0.00026 2.07345 R58 2.68571 -0.00015 -0.00011 -0.00109 -0.00120 2.68452 R59 2.97322 -0.00327 0.00016 -0.00507 -0.00489 2.96833 R60 2.06534 -0.00001 -0.00007 -0.00079 -0.00086 2.06448 R61 2.69228 0.00109 -0.00136 -0.00091 -0.00228 2.69001 R62 2.05053 0.00155 0.00025 0.00424 0.00450 2.05503 R63 2.72385 0.00112 -0.00045 0.00130 0.00085 2.72470 R64 1.83960 -0.00035 0.00008 -0.00026 -0.00018 1.83942 R65 1.84286 -0.00107 0.00024 -0.00251 -0.00227 1.84059 R66 2.53099 -0.00318 0.00082 -0.00321 -0.00239 2.52860 R67 2.30649 -0.00080 0.00060 -0.00008 0.00052 2.30701 R68 2.74766 -0.00126 0.00120 -0.00028 0.00092 2.74858 R69 2.05487 0.00077 -0.00056 0.00041 -0.00016 2.05471 R70 2.06111 -0.00021 0.00005 -0.00133 -0.00129 2.05982 R71 2.06128 -0.00017 0.00000 -0.00031 -0.00031 2.06097 R72 2.88815 0.00140 -0.00047 0.00399 0.00352 2.89167 R73 2.08060 0.00026 -0.00014 0.00030 0.00016 2.08076 R74 2.69992 -0.00003 0.00005 0.00059 0.00064 2.70056 R75 2.90039 0.00141 -0.00009 0.00418 0.00409 2.90448 R76 2.91014 -0.00021 -0.00022 -0.00098 -0.00119 2.90895 R77 2.06795 0.00000 -0.00005 -0.00031 -0.00036 2.06759 R78 2.69165 0.00012 0.00003 0.00001 0.00005 2.69171 R79 2.67271 -0.00048 0.00032 -0.00046 -0.00014 2.67257 R80 2.91864 0.00008 -0.00008 0.00015 0.00007 2.91871 R81 2.06794 0.00009 0.00002 0.00041 0.00044 2.06838 R82 2.66440 -0.00039 0.00016 -0.00105 -0.00089 2.66351 R83 2.90431 0.00116 -0.00076 0.00209 0.00132 2.90563 R84 2.07373 -0.00025 0.00007 -0.00100 -0.00093 2.07281 R85 2.67049 0.00007 -0.00038 -0.00127 -0.00165 2.66884 R86 2.07019 -0.00054 0.00012 -0.00149 -0.00138 2.06881 R87 1.83344 -0.00036 0.00013 -0.00019 -0.00005 1.83338 R88 1.83875 -0.00050 0.00025 -0.00017 0.00008 1.83883 R89 1.84205 -0.00062 0.00010 -0.00156 -0.00146 1.84059 R90 2.53690 -0.00228 0.00085 -0.00295 -0.00210 2.53480 R91 2.29027 -0.00012 -0.00006 -0.00040 -0.00046 2.28981 R92 2.71868 -0.00078 0.00027 -0.00096 -0.00069 2.71799 R93 2.06158 -0.00010 0.00008 -0.00023 -0.00015 2.06144 R94 2.06130 0.00008 -0.00010 -0.00035 -0.00045 2.06085 R95 2.06610 0.00008 -0.00012 0.00048 0.00036 2.06645 R96 2.06280 0.00015 -0.00014 0.00015 0.00001 2.06281 R97 2.06225 -0.00006 -0.00010 -0.00033 -0.00043 2.06182 R98 2.05757 -0.00001 0.00013 0.00032 0.00045 2.05802 A1 2.16816 -0.00175 -0.00063 0.00009 -0.00076 2.16739 A2 2.18708 -0.00038 -0.00072 -0.00290 -0.00357 2.18351 A3 2.67233 0.00158 0.00447 0.01044 0.01470 2.68703 A4 1.92443 0.00224 0.00101 0.00354 0.00469 1.92912 A5 0.74593 0.00285 -0.00407 0.00763 0.00401 0.74994 A6 1.89502 0.00322 -0.00255 0.01013 0.00763 1.90265 A7 1.92616 -0.00004 -0.00263 0.00490 0.00175 1.92791 A8 2.08014 -0.00952 0.00524 -0.02461 -0.01928 2.06085 A9 1.88824 -0.00253 -0.00021 -0.00833 -0.00840 1.87984 A10 1.93217 0.00079 -0.00032 -0.00311 -0.00354 1.92863 A11 1.72992 0.00859 0.00031 0.02217 0.02283 1.75275 A12 1.88899 -0.00015 -0.00172 -0.00501 -0.00699 1.88200 A13 1.90278 0.00028 0.00160 0.00253 0.00425 1.90703 A14 1.97304 -0.00061 0.00007 -0.00074 -0.00064 1.97240 A15 1.87015 -0.00068 -0.00108 0.00144 0.00044 1.87059 A16 1.96206 0.00053 0.00252 -0.00100 0.00160 1.96366 A17 1.86335 0.00062 -0.00142 0.00320 0.00173 1.86508 A18 1.91536 0.00182 0.00163 0.00019 0.00171 1.91707 A19 1.86789 0.00045 -0.00098 0.00480 0.00390 1.87180 A20 1.84914 -0.00197 0.00023 -0.00542 -0.00520 1.84394 A21 1.90944 -0.00006 -0.00053 0.00184 0.00139 1.91083 A22 1.97871 -0.00051 0.00007 -0.00007 -0.00004 1.97867 A23 1.93924 0.00032 -0.00040 -0.00122 -0.00164 1.93760 A24 2.10446 0.00095 0.00238 0.00502 0.00705 2.11151 A25 2.07264 -0.00042 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0.00051 -0.00845 -0.03543 -0.04386 -1.03737 D89 0.19304 0.00144 0.01976 0.08280 0.10226 0.29530 D90 -1.90831 0.00109 0.01887 0.07699 0.09591 -1.81240 D91 2.40002 0.00371 0.01855 0.08286 0.10141 2.50143 D92 1.68382 0.00149 0.00309 -0.00997 -0.00731 1.67652 D93 -2.56241 0.00229 0.00409 -0.00633 -0.00231 -2.56472 D94 -0.54536 0.00169 0.00563 0.00141 0.00754 -0.53782 D95 0.46348 0.00120 -0.00267 0.01178 0.00878 0.47226 D96 2.51185 0.00035 -0.00215 0.00028 -0.00213 2.50973 D97 -1.64428 0.00156 -0.00054 0.01562 0.01492 -1.62936 D98 2.50970 0.00020 -0.00361 0.00060 -0.00318 2.50652 D99 -1.72511 -0.00064 -0.00309 -0.01090 -0.01409 -1.73920 D100 0.40195 0.00057 -0.00148 0.00444 0.00296 0.40490 D101 -1.67377 0.00002 -0.00215 0.00858 0.00633 -1.66744 D102 0.37460 -0.00082 -0.00164 -0.00292 -0.00458 0.37003 D103 2.50166 0.00039 -0.00003 0.01242 0.01247 2.51413 D104 1.28746 0.00132 0.00537 0.01651 0.02220 1.30966 D105 -2.85211 -0.00034 0.00445 0.00812 0.01226 -2.83985 D106 -0.78869 0.00003 0.00618 0.01116 0.01733 -0.77136 D107 -1.45233 -0.00074 0.00862 -0.00067 0.00798 -1.44435 D108 0.53124 0.00016 0.00885 0.00451 0.01326 0.54450 D109 2.65444 -0.00004 0.00863 0.00751 0.01617 2.67061 D110 2.81729 -0.00053 0.00782 0.00039 0.00825 2.82554 D111 -1.48233 0.00038 0.00805 0.00557 0.01353 -1.46879 D112 0.64087 0.00017 0.00783 0.00857 0.01644 0.65731 D113 0.71346 -0.00011 0.00621 0.00036 0.00656 0.72002 D114 2.69703 0.00079 0.00645 0.00555 0.01185 2.70888 D115 -1.46296 0.00059 0.00623 0.00855 0.01476 -1.44820 D116 -1.36574 -0.00007 -0.00739 -0.00536 -0.01300 -1.37874 D117 2.76665 -0.00067 -0.00379 -0.00297 -0.00651 2.76014 D118 0.69751 0.00086 -0.00542 0.00969 0.00427 0.70178 D119 2.21669 0.00044 0.00784 0.09962 0.10744 2.32413 D120 -1.95406 0.00011 0.00739 0.08086 0.08831 -1.86576 D121 0.16503 0.00111 0.00792 0.09791 0.10580 0.27082 D122 2.97697 0.00073 -0.00285 0.03864 0.03570 3.01267 D123 -0.12575 0.00130 0.00253 0.05995 0.06256 -0.06319 D124 -1.17897 0.00026 -0.01646 -0.02488 -0.04133 -1.22031 D125 0.95204 -0.00034 -0.01461 -0.02757 -0.04219 0.90985 D126 3.03741 -0.00026 -0.01487 -0.02766 -0.04254 2.99487 D127 -2.89050 0.00006 -0.00240 -0.00486 -0.00715 -2.89765 D128 1.28538 0.00085 -0.00282 0.01034 0.00747 1.29285 D129 -0.82098 -0.00035 -0.00359 -0.00787 -0.01151 -0.83248 D130 1.28084 -0.00040 -0.00253 -0.01092 -0.01332 1.26752 D131 -0.82646 0.00038 -0.00295 0.00428 0.00130 -0.82516 D132 -2.93282 -0.00081 -0.00371 -0.01393 -0.01767 -2.95049 D133 -0.89096 0.00106 -0.00288 -0.00081 -0.00360 -0.89456 D134 -2.99826 0.00185 -0.00330 0.01438 0.01102 -2.98724 D135 1.17856 0.00065 -0.00406 -0.00383 -0.00796 1.17061 D136 1.13612 -0.00018 -0.00423 0.00834 0.00414 1.14025 D137 -0.94690 -0.00048 -0.00466 0.00214 -0.00252 -0.94942 D138 -3.01210 -0.00285 -0.00459 -0.01070 -0.01529 -3.02738 D139 1.71898 0.00144 0.00737 0.11054 0.11798 1.83696 D140 -1.29189 -0.00084 -0.00454 -0.01123 -0.01577 -1.30766 D141 -2.54224 0.00140 0.00699 0.11211 0.11911 -2.42313 D142 0.73008 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1.54267 D160 0.87456 -0.00017 0.00027 0.00969 0.00998 0.88454 D161 2.94032 0.00077 -0.00020 0.02058 0.02039 2.96071 D162 -1.31811 0.00142 0.00065 0.01169 0.01236 -1.30575 D163 2.94317 -0.00059 -0.00011 0.00731 0.00721 2.95038 D164 -1.27425 0.00035 -0.00058 0.01820 0.01762 -1.25663 D165 0.75050 0.00100 0.00028 0.00931 0.00959 0.76009 D166 -1.25052 -0.00057 -0.00008 0.00863 0.00856 -1.24196 D167 0.81524 0.00037 -0.00056 0.01952 0.01897 0.83421 D168 2.83999 0.00101 0.00030 0.01063 0.01094 2.85093 D169 0.86621 0.00010 0.00294 -0.00697 -0.00401 0.86220 D170 3.00874 -0.00047 0.00335 -0.00939 -0.00606 3.00269 D171 -1.21572 -0.00002 0.00302 -0.00849 -0.00546 -1.22118 D172 -2.21963 0.00160 0.00617 0.02282 0.02905 -2.19058 D173 -0.14054 -0.00071 0.00393 -0.01199 -0.00805 -0.14859 D174 1.94689 0.00046 0.00573 0.00849 0.01423 1.96111 D175 2.01600 0.00118 0.00624 0.01772 0.02399 2.03999 D176 -2.18808 -0.00113 0.00400 -0.01709 -0.01312 -2.20120 D177 -0.10066 0.00004 0.00579 0.00339 0.00916 -0.09150 D178 -0.03190 0.00197 0.00565 0.02341 0.02912 -0.00278 D179 2.04720 -0.00034 0.00342 -0.01140 -0.00799 2.03921 D180 -2.14856 0.00083 0.00521 0.00908 0.01429 -2.13427 D181 1.72025 -0.00082 -0.00111 -0.04642 -0.04753 1.67272 D182 -0.47685 -0.00066 -0.00022 -0.04779 -0.04800 -0.52486 D183 -2.54069 -0.00031 -0.00031 -0.05168 -0.05199 -2.59268 D184 2.24886 -0.00018 0.00861 0.00299 0.01161 2.26047 D185 -1.93993 0.00008 0.00848 0.00051 0.00898 -1.93095 D186 0.15535 0.00013 0.00892 0.00636 0.01529 0.17064 D187 0.04082 -0.00025 -0.00805 -0.05186 -0.05980 -0.01898 D188 3.05116 0.00211 0.00405 0.07055 0.07449 3.12564 D189 -0.87375 -0.00019 0.00063 -0.02182 -0.02119 -0.89493 D190 1.27425 -0.00064 0.00114 -0.02178 -0.02064 1.25361 D191 -2.94705 -0.00030 0.00091 -0.01984 -0.01893 -2.96598 D192 -3.11980 -0.00019 0.00040 -0.00802 -0.00762 -3.12742 D193 1.08598 -0.00003 -0.00052 -0.00837 -0.00890 1.07708 D194 -1.03032 -0.00019 0.00016 -0.01025 -0.01010 -1.04042 D195 1.06924 0.00012 0.00027 -0.00469 -0.00441 1.06483 D196 -1.00816 0.00027 -0.00065 -0.00504 -0.00569 -1.01385 D197 -3.12447 0.00012 0.00003 -0.00693 -0.00688 -3.13135 D198 -1.05048 -0.00019 -0.00008 -0.00545 -0.00554 -1.05601 D199 -3.12788 -0.00003 -0.00100 -0.00581 -0.00681 -3.13470 D200 1.03900 -0.00019 -0.00032 -0.00769 -0.00801 1.03099 D201 1.06063 -0.00041 -0.00024 0.00086 0.00062 1.06125 D202 -1.01458 -0.00004 -0.00037 0.00115 0.00077 -1.01381 D203 -3.08086 0.00063 -0.00173 0.00073 -0.00100 -3.08186 D204 3.02764 -0.00089 0.00255 -0.01265 -0.01007 3.01756 D205 -0.16804 0.00007 0.00138 -0.04459 -0.04324 -0.21127 D206 -1.19010 -0.00048 0.00180 -0.00832 -0.00650 -1.19660 D207 1.89741 0.00049 0.00063 -0.04027 -0.03966 1.85775 D208 0.89178 -0.00067 0.00285 -0.00939 -0.00652 0.88526 D209 -2.30390 0.00030 0.00167 -0.04134 -0.03968 -2.34358 D210 2.94933 0.00008 -0.00036 0.00106 0.00070 2.95004 D211 0.88667 0.00011 -0.00025 0.00251 0.00226 0.88893 D212 -1.13197 0.00016 -0.00044 0.00301 0.00257 -1.12940 D213 0.92111 -0.00009 -0.00007 -0.00014 -0.00020 0.92091 D214 -1.14155 -0.00006 0.00004 0.00131 0.00135 -1.14020 D215 3.12299 -0.00001 -0.00015 0.00182 0.00166 3.12466 D216 -1.22120 -0.00018 -0.00053 -0.00269 -0.00322 -1.22442 D217 2.99932 -0.00014 -0.00043 -0.00124 -0.00167 2.99765 D218 0.98068 -0.00009 -0.00062 -0.00074 -0.00135 0.97933 D219 -1.02089 -0.00017 0.00079 0.00027 0.00107 -1.01982 D220 -3.11386 0.00000 0.00098 0.00186 0.00284 -3.11102 D221 1.06646 -0.00001 0.00102 0.00184 0.00286 1.06931 D222 -2.78838 0.00020 0.00373 0.00518 0.00891 -2.77947 D223 -0.68229 -0.00026 0.00369 0.00092 0.00461 -0.67768 D224 1.34964 -0.00012 0.00373 0.00343 0.00716 1.35680 D225 -0.87954 0.00012 -0.00116 -0.00415 -0.00530 -0.88484 D226 1.18053 0.00013 -0.00163 -0.00596 -0.00759 1.17294 D227 -3.05333 -0.00012 -0.00076 -0.00845 -0.00921 -3.06254 D228 1.18057 0.00000 -0.00130 -0.00727 -0.00857 1.17200 D229 -3.04255 0.00001 -0.00177 -0.00909 -0.01085 -3.05340 D230 -0.99322 -0.00025 -0.00090 -0.01157 -0.01248 -1.00569 D231 -3.05129 0.00006 -0.00130 -0.00615 -0.00745 -3.05874 D232 -0.99123 0.00007 -0.00177 -0.00796 -0.00973 -1.00096 D233 1.05811 -0.00019 -0.00090 -0.01045 -0.01135 1.04675 D234 -0.91611 -0.00010 0.00066 -0.00179 -0.00113 -0.91724 D235 1.25927 0.00002 0.00066 -0.00081 -0.00016 1.25912 D236 -2.95312 0.00006 0.00059 0.00035 0.00094 -2.95217 D237 -1.14544 0.00022 0.00145 0.01267 0.01413 -1.13132 D238 0.92749 0.00015 0.00128 0.00771 0.00898 0.93647 D239 3.04510 0.00009 0.00076 0.00766 0.00842 3.05351 D240 3.06995 0.00027 0.00101 0.01420 0.01522 3.08517 D241 -1.14030 0.00020 0.00084 0.00923 0.01008 -1.13023 D242 0.97731 0.00014 0.00033 0.00919 0.00951 0.98682 D243 1.04004 0.00029 0.00075 0.01543 0.01619 1.05623 D244 3.11297 0.00023 0.00058 0.01047 0.01105 3.12402 D245 -1.05261 0.00016 0.00007 0.01042 0.01048 -1.04213 D246 1.45606 -0.00040 0.00443 -0.04705 -0.04262 1.41344 D247 -0.70402 -0.00026 0.00498 -0.04791 -0.04292 -0.74694 D248 -2.75248 -0.00048 0.00545 -0.04797 -0.04252 -2.79501 D249 0.10589 0.00009 0.00404 -0.02635 -0.02223 0.08366 D250 -2.98240 -0.00102 0.00524 0.00475 0.00991 -2.97250 D251 2.74392 0.00009 -0.00544 0.00739 0.00195 2.74587 D252 -1.46457 0.00016 -0.00576 0.00843 0.00267 -1.46190 D253 0.67630 0.00008 -0.00544 0.00736 0.00191 0.67821 Item Value Threshold Converged? Maximum Force 0.009521 0.000450 NO RMS Force 0.001397 0.000300 NO Maximum Displacement 0.582722 0.001800 NO RMS Displacement 0.151752 0.001200 NO Predicted change in Energy=-3.381041D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:59:29 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.388452 0.912429 1.124602 2 6 0 -5.424793 -0.886062 -0.171070 3 6 0 -6.507584 -0.585099 -1.207299 4 6 0 -7.830270 -0.345742 -0.452113 5 6 0 -7.616913 0.662722 0.645055 6 1 0 -6.652826 -1.462974 -1.842677 7 1 0 -8.553059 0.050535 -1.178603 8 1 0 -8.449302 1.248224 1.018666 9 1 0 -5.732583 -1.751199 0.425597 10 8 0 -5.260422 0.241944 0.736070 11 8 0 -4.115003 -1.042892 -0.618146 12 8 0 -6.170163 0.490607 -2.063957 13 1 0 -5.772984 1.206237 -1.538622 14 8 0 -8.237158 -1.627673 0.028057 15 1 0 -9.055449 -1.525295 0.540598 16 6 0 -6.040841 2.024453 2.062381 17 8 0 -7.111566 2.576021 2.624088 18 8 0 -4.889773 2.385623 2.257473 19 6 0 -6.866589 3.675095 3.533785 20 1 0 -7.849840 3.963122 3.901752 21 1 0 -6.224614 3.345682 4.353261 22 1 0 -6.392567 4.502987 3.001547 23 6 0 -2.638871 -0.388429 -2.347010 24 6 0 -1.301514 -1.458279 -0.644187 25 6 0 -1.552237 -2.696755 -1.514373 26 6 0 -3.056736 -2.800416 -1.911028 27 6 0 -3.726342 -1.409239 -1.937811 28 1 0 -2.118726 -0.746826 -3.239672 29 1 0 -1.306621 -3.573201 -0.898482 30 1 0 -3.065244 -3.197629 -2.934829 31 1 0 -4.568121 -1.393802 -2.631632 32 1 0 -1.833748 -1.588705 0.306286 33 8 0 -1.732899 -0.247296 -1.251462 34 8 0 0.067003 -1.332789 -0.253891 35 8 0 -0.776468 -2.661305 -2.700152 36 1 0 0.149249 -2.875916 -2.456828 37 8 0 -3.810904 -3.603326 -1.024721 38 1 0 -3.646445 -4.534582 -1.241354 39 6 0 -3.245375 0.978582 -2.629016 40 8 0 -3.566910 1.060897 -3.914743 41 8 0 -3.471391 1.838598 -1.792921 42 6 0 1.738907 0.324574 0.074021 43 6 0 3.751708 -1.032941 -0.001783 44 6 0 3.453347 -1.037400 -1.509780 45 6 0 1.987076 -1.379016 -1.817344 46 6 0 0.986403 -0.500044 -0.984639 47 1 0 2.259813 1.139318 -0.437342 48 1 0 4.093549 -1.804371 -1.963418 49 1 0 1.836319 -1.173694 -2.879708 50 1 0 0.438818 0.176121 -1.636984 51 1 0 3.897356 -2.052578 0.362893 52 8 0 2.660873 -0.499201 0.783567 53 8 0 4.905562 -0.270959 0.189942 54 8 0 3.690946 0.239854 -2.084438 55 1 0 4.574702 0.514642 -1.782885 56 8 0 1.734113 -2.768037 -1.635811 57 1 0 1.370515 -2.880811 -0.739290 58 6 0 0.704011 0.983925 0.992461 59 8 0 0.423417 0.595557 2.241818 60 8 0 0.090264 1.941076 0.547966 61 6 0 1.012316 -0.521146 2.964110 62 1 0 0.958882 -1.430632 2.370635 63 1 0 2.042935 -0.295441 3.237979 64 1 0 0.393949 -0.609518 3.858124 65 6 0 7.201090 -0.746353 0.730053 66 6 0 7.652372 1.553750 1.158665 67 6 0 6.273215 1.781062 1.803527 68 6 0 5.709141 0.456058 2.361832 69 6 0 5.777365 -0.633937 1.279500 70 1 0 7.864634 -1.037879 1.558982 71 1 0 5.594320 2.139663 1.023449 72 1 0 6.332177 0.134552 3.205401 73 1 0 5.462587 -1.595441 1.697764 74 1 0 7.963766 2.439232 0.596473 75 8 0 7.629057 0.506919 0.193011 76 8 0 8.549320 1.279896 2.217265 77 1 0 9.455620 1.452723 1.917250 78 8 0 6.345692 2.807806 2.766410 79 1 0 7.073957 2.573507 3.367737 80 8 0 4.399924 0.598368 2.871993 81 1 0 3.792169 0.566476 2.111537 82 6 0 7.291427 -1.824459 -0.361669 83 8 0 8.428218 -1.966333 -1.059396 84 8 0 6.386248 -2.609023 -0.544326 85 6 0 9.637085 -1.233007 -0.795625 86 1 0 10.435069 -1.842871 -1.221388 87 1 0 9.603291 -0.257985 -1.282962 88 1 0 9.810562 -1.106484 0.276608 89 6 0 -4.309048 2.228438 -4.344704 90 1 0 -5.321069 2.174344 -3.939168 91 1 0 -3.803486 3.137808 -4.016244 92 1 0 -4.329535 2.167918 -5.431885 93 19 0 -2.746986 1.657795 0.792173 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1058732 0.0227716 0.0205948 Leave Link 202 at Thu Oct 23 04:59:29 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8767.6825497918 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:59:29 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.80D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 764 770 775 775 776 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:59:32 2014, MaxMem= 1048576000 cpu: 22.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:59:32 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.005149 0.035052 -0.018082 Rot= 0.999999 0.000381 0.000717 0.001356 Ang= 0.18 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.86899097536 Leave Link 401 at Thu Oct 23 04:59:50 2014, MaxMem= 1048576000 cpu: 141.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.00778244969 DIIS: error= 2.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.00778244969 IErMin= 1 ErrMin= 2.55D-03 ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-02 BMatP= 4.40D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.905 Goal= None Shift= 0.000 GapD= 0.905 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.02D-04 MaxDP=2.41D-02 OVMax= 3.44D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.02D-04 CP: 9.99D-01 E= -3496.08910630683 Delta-E= -0.081323857137 Rises=F Damp=F DIIS: error= 3.57D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.08910630683 IErMin= 2 ErrMin= 3.57D-04 ErrMax= 3.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-03 BMatP= 4.40D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.57D-03 Coeff-Com: -0.513D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.511D-01 0.105D+01 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=8.38D-05 MaxDP=7.94D-03 DE=-8.13D-02 OVMax= 6.40D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.94D-05 CP: 9.99D-01 1.07D+00 E= -3496.08905273506 Delta-E= 0.000053571763 Rises=F Damp=F DIIS: error= 6.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.08910630683 IErMin= 2 ErrMin= 3.57D-04 ErrMax= 6.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-03 BMatP= 1.00D-03 IDIUse=3 WtCom= 2.89D-01 WtEn= 7.11D-01 Coeff-Com: -0.476D-01 0.632D+00 0.415D+00 Coeff-En: 0.000D+00 0.514D+00 0.486D+00 Coeff: -0.138D-01 0.548D+00 0.466D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=5.59D-05 MaxDP=6.43D-03 DE= 5.36D-05 OVMax= 6.92D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 9.99D-01 1.09D+00 3.71D-01 E= -3496.09023127396 Delta-E= -0.001178538896 Rises=F Damp=F DIIS: error= 3.23D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09023127396 IErMin= 4 ErrMin= 3.23D-04 ErrMax= 3.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-04 BMatP= 1.00D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.23D-03 Coeff-Com: -0.163D-01 0.180D+00 0.283D+00 0.554D+00 Coeff-En: 0.000D+00 0.000D+00 0.102D+00 0.898D+00 Coeff: -0.162D-01 0.179D+00 0.282D+00 0.555D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.57D-03 DE=-1.18D-03 OVMax= 4.21D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.90D-06 CP: 9.99D-01 1.09D+00 4.94D-01 6.99D-01 E= -3496.09037191378 Delta-E= -0.000140639817 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09037191378 IErMin= 5 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-05 BMatP= 2.11D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: -0.579D-02 0.524D-01 0.147D+00 0.380D+00 0.427D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.189D-01 0.981D+00 Coeff: -0.578D-02 0.523D-01 0.147D+00 0.379D+00 0.427D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=5.02D-06 MaxDP=8.43D-04 DE=-1.41D-04 OVMax= 1.65D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.73D-06 CP: 9.99D-01 1.09D+00 5.05D-01 7.53D-01 5.62D-01 E= -3496.09038928781 Delta-E= -0.000017374035 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09038928781 IErMin= 6 ErrMin= 2.20D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-07 BMatP= 2.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-03-0.254D-02 0.296D-01 0.103D+00 0.207D+00 0.663D+00 Coeff: -0.381D-03-0.254D-02 0.296D-01 0.103D+00 0.207D+00 0.663D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=1.34D-04 DE=-1.74D-05 OVMax= 2.70D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.21D-07 CP: 9.99D-01 1.09D+00 5.10D-01 7.66D-01 5.99D-01 CP: 7.22D-01 E= -3496.09038993173 Delta-E= -0.000000643913 Rises=F Damp=F DIIS: error= 6.79D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09038993173 IErMin= 7 ErrMin= 6.79D-06 ErrMax= 6.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 9.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-03-0.708D-02 0.144D-02 0.192D-01 0.728D-01 0.372D+00 Coeff-Com: 0.541D+00 Coeff: 0.372D-03-0.708D-02 0.144D-02 0.192D-01 0.728D-01 0.372D+00 Coeff: 0.541D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=5.32D-07 MaxDP=3.84D-05 DE=-6.44D-07 OVMax= 1.22D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.30D-07 CP: 9.99D-01 1.09D+00 5.09D-01 7.69D-01 6.12D-01 CP: 7.83D-01 6.21D-01 E= -3496.09039004999 Delta-E= -0.000000118260 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09039004999 IErMin= 8 ErrMin= 1.81D-06 ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-03-0.385D-02-0.181D-02 0.187D-02 0.228D-01 0.152D+00 Coeff-Com: 0.311D+00 0.517D+00 Coeff: 0.247D-03-0.385D-02-0.181D-02 0.187D-02 0.228D-01 0.152D+00 Coeff: 0.311D+00 0.517D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=2.18D-05 DE=-1.18D-07 OVMax= 5.20D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 9.99D-01 1.09D+00 5.09D-01 7.70D-01 6.15D-01 CP: 7.91D-01 6.87D-01 7.21D-01 E= -3496.09039006228 Delta-E= -0.000000012295 Rises=F Damp=F DIIS: error= 9.40D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09039006228 IErMin= 9 ErrMin= 9.40D-07 ErrMax= 9.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.773D-04-0.967D-03-0.138D-02-0.258D-02-0.958D-04 0.225D-01 Coeff-Com: 0.915D-01 0.330D+00 0.561D+00 Coeff: 0.773D-04-0.967D-03-0.138D-02-0.258D-02-0.958D-04 0.225D-01 Coeff: 0.915D-01 0.330D+00 0.561D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=7.28D-08 MaxDP=7.07D-06 DE=-1.23D-08 OVMax= 2.16D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.72D-08 CP: 9.99D-01 1.09D+00 5.09D-01 7.70D-01 6.15D-01 CP: 7.95D-01 6.97D-01 8.07D-01 6.71D-01 E= -3496.09039006542 Delta-E= -0.000000003141 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09039006542 IErMin=10 ErrMin= 3.86D-07 ErrMax= 3.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-10 BMatP= 3.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-04-0.750D-04-0.558D-03-0.168D-02-0.282D-02-0.570D-02 Coeff-Com: 0.145D-01 0.126D+00 0.325D+00 0.546D+00 Coeff: 0.143D-04-0.750D-04-0.558D-03-0.168D-02-0.282D-02-0.570D-02 Coeff: 0.145D-01 0.126D+00 0.325D+00 0.546D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=3.51D-06 DE=-3.14D-09 OVMax= 4.63D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.68D-08 CP: 9.99D-01 1.09D+00 5.09D-01 7.70D-01 6.15D-01 CP: 7.95D-01 7.02D-01 8.24D-01 7.26D-01 6.93D-01 E= -3496.09039006518 Delta-E= 0.000000000246 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.09039006542 IErMin=11 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-11 BMatP= 3.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-05 0.971D-04-0.131D-03-0.624D-03-0.163D-02-0.661D-02 Coeff-Com: -0.474D-02 0.246D-01 0.108D+00 0.313D+00 0.568D+00 Coeff: -0.264D-05 0.971D-04-0.131D-03-0.624D-03-0.163D-02-0.661D-02 Coeff: -0.474D-02 0.246D-01 0.108D+00 0.313D+00 0.568D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=8.65D-09 MaxDP=7.36D-07 DE= 2.46D-10 OVMax= 1.70D-06 SCF Done: E(RB3LYP) = -3496.09039007 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0075 KE= 3.470087593653D+03 PE=-2.570855487373D+04 EE= 9.974694340223D+03 Leave Link 502 at Thu Oct 23 05:04:36 2014, MaxMem= 1048576000 cpu: 2272.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:04:36 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:04:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:05:49 2014, MaxMem= 1048576000 cpu: 584.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.24109355D+00 6.15123694D-01 5.36584769D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218428 -0.001960327 0.000278083 2 6 0.001810168 -0.000442311 0.001170362 3 6 -0.000715101 -0.001825181 0.000269080 4 6 0.000057122 -0.000600220 -0.001246107 5 6 -0.000848560 0.002858295 0.000150557 6 1 0.000342570 -0.000375392 0.000347085 7 1 -0.000038872 0.000145169 0.000107046 8 1 -0.000060590 -0.000181150 0.000000605 9 1 0.000233860 0.000416056 0.000503530 10 8 -0.003005787 0.002485970 -0.003417751 11 8 0.001614064 -0.000236745 0.001542009 12 8 0.000338526 0.001633602 0.000778795 13 1 -0.000326222 -0.000553889 -0.000046007 14 8 -0.000502036 0.000358147 0.000397394 15 1 0.000356517 -0.000154448 -0.000194963 16 6 -0.000368273 -0.001954809 0.000316316 17 8 0.000247391 -0.000091152 0.000962092 18 8 -0.000212107 0.000900493 0.000547409 19 6 -0.000017616 0.000143924 -0.000557075 20 1 0.000017619 0.000041138 0.000026695 21 1 -0.000006413 0.000048761 -0.000023548 22 1 -0.000000374 -0.000056980 0.000174133 23 6 -0.000293796 0.000542266 0.001440289 24 6 0.002076300 0.000409987 0.002267224 25 6 0.001127833 -0.000346213 -0.003108405 26 6 0.001877940 0.000680265 -0.000573609 27 6 -0.000584793 0.000378709 -0.001330216 28 1 0.000165590 0.000161235 -0.000141571 29 1 -0.000076263 -0.000894377 0.000263194 30 1 0.000119713 -0.000095823 -0.000103558 31 1 0.000270955 0.000207694 0.000035976 32 1 -0.000047687 0.000512500 -0.000671835 33 8 0.003019341 0.000096589 -0.000119228 34 8 -0.000795993 -0.000167526 0.001267628 35 8 -0.007365871 0.000406185 0.000210358 36 1 0.002445890 -0.000480822 -0.000677933 37 8 -0.001093794 -0.000719843 0.000051054 38 1 0.000050556 0.000269609 0.000246548 39 6 -0.003368844 -0.002250580 -0.002352300 40 8 0.000890296 0.001509754 0.000338587 41 8 0.000679080 0.000930294 -0.000267614 42 6 -0.000390172 0.000144050 -0.000041823 43 6 -0.003373203 -0.000786861 -0.000116436 44 6 0.000017725 -0.000919845 -0.000107590 45 6 -0.000451499 0.004431265 -0.000486948 46 6 -0.000850162 -0.001586001 -0.000792300 47 1 0.000072758 0.000235448 0.000883834 48 1 0.000069236 0.000085698 -0.000031741 49 1 0.000221122 -0.000433040 -0.000330672 50 1 -0.000782313 0.000307081 0.000306814 51 1 0.000057791 0.000256120 0.000318613 52 8 0.001158613 -0.000929313 -0.001231838 53 8 0.000293917 0.001174173 0.001445872 54 8 -0.000016013 -0.000360632 -0.000013867 55 1 -0.000334528 -0.000092137 0.000046602 56 8 0.001164541 -0.003587816 0.001749560 57 1 0.001130463 0.001185189 0.000986371 58 6 0.004090746 0.005848632 0.005854544 59 8 -0.000045852 -0.002319327 -0.002206939 60 8 -0.005488075 -0.003617692 -0.002511704 61 6 -0.000674748 0.001841902 -0.001006631 62 1 0.000146625 -0.000940207 -0.000731990 63 1 -0.000349285 -0.000787278 0.000271823 64 1 0.000242911 0.000028631 0.000073585 65 6 -0.000734453 0.001356181 -0.001951726 66 6 0.000335436 -0.000321951 -0.000109636 67 6 -0.000318741 0.000480594 0.000283696 68 6 0.000664844 0.000204464 -0.000209896 69 6 0.001236052 -0.000332868 0.000588375 70 1 0.000159922 -0.000700747 -0.000200239 71 1 0.000016668 -0.000028004 -0.000034886 72 1 0.000045364 0.000513852 0.000117776 73 1 -0.000233181 0.000213934 -0.000283063 74 1 -0.000074922 0.000189226 0.000013983 75 8 0.000122293 0.000254860 0.000482428 76 8 0.000052034 0.000016964 -0.000425222 77 1 -0.000325126 -0.000226973 0.000038092 78 8 0.000456310 -0.000300681 0.000122028 79 1 -0.000379005 0.000073087 -0.000342429 80 8 -0.000759584 -0.000730340 -0.000343822 81 1 -0.000036843 0.000722035 -0.000380797 82 6 0.004209958 -0.003529848 0.004587508 83 8 -0.000764102 0.000605280 -0.000773884 84 8 -0.001958541 0.001260064 -0.001889522 85 6 -0.000550414 0.000232548 0.000080263 86 1 -0.000092057 0.000044526 -0.000132156 87 1 0.000107695 0.000309046 -0.000002484 88 1 -0.000054781 -0.000037213 -0.000110596 89 6 0.000744161 -0.001187953 -0.000251176 90 1 -0.000185651 0.000637947 0.000185936 91 1 -0.000391760 0.000227026 0.000445215 92 1 -0.000000609 -0.000081740 0.000149377 93 19 0.005004523 -0.000790210 -0.000840614 ------------------------------------------------------------------- Cartesian Forces: Max 0.007365871 RMS 0.001371650 Leave Link 716 at Thu Oct 23 05:05:50 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017520262 RMS 0.002020725 Search for a local minimum. Step number 31 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20207D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 DE= -1.33D-03 DEPred=-3.38D-03 R= 3.92D-01 Trust test= 3.92D-01 RLast= 5.28D-01 DXMaxT set to 1.35D+00 ITU= 0 1 1 0 1 -1 1 0 1 0 1 1 0 -1 1 1 1 1 1 -1 ITU= 0 0 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00289 0.00326 0.00367 0.00387 Eigenvalues --- 0.00479 0.00522 0.00558 0.00569 0.00624 Eigenvalues --- 0.00695 0.00816 0.00976 0.01232 0.01246 Eigenvalues --- 0.01335 0.01364 0.01399 0.01461 0.01493 Eigenvalues --- 0.01537 0.01549 0.01561 0.01562 0.01582 Eigenvalues --- 0.01584 0.01630 0.01660 0.01685 0.01696 Eigenvalues --- 0.01719 0.01745 0.01842 0.01928 0.02219 Eigenvalues --- 0.02243 0.02253 0.02283 0.02450 0.02505 Eigenvalues --- 0.02731 0.02812 0.02883 0.02999 0.03145 Eigenvalues --- 0.03264 0.03314 0.03635 0.03744 0.04095 Eigenvalues --- 0.04150 0.04341 0.04420 0.04541 0.04585 Eigenvalues --- 0.04661 0.04699 0.04791 0.04841 0.04859 Eigenvalues --- 0.04871 0.04932 0.05037 0.05151 0.05186 Eigenvalues --- 0.05288 0.05329 0.05403 0.05438 0.05502 Eigenvalues --- 0.05564 0.05723 0.05753 0.05868 0.06269 Eigenvalues --- 0.06407 0.06469 0.06542 0.06563 0.06726 Eigenvalues --- 0.06803 0.06830 0.06950 0.07042 0.07098 Eigenvalues --- 0.07132 0.07185 0.07220 0.07317 0.07376 Eigenvalues --- 0.07507 0.07688 0.07920 0.08501 0.08676 Eigenvalues --- 0.08935 0.09187 0.09352 0.10013 0.10173 Eigenvalues --- 0.10299 0.10341 0.10382 0.10430 0.10538 Eigenvalues --- 0.10778 0.10818 0.10879 0.10968 0.11084 Eigenvalues --- 0.11246 0.11308 0.11896 0.12406 0.13321 Eigenvalues --- 0.13502 0.14137 0.14418 0.14672 0.15211 Eigenvalues --- 0.15787 0.15896 0.15912 0.15938 0.15966 Eigenvalues --- 0.15979 0.15989 0.15993 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16009 Eigenvalues --- 0.16011 0.16018 0.16029 0.16050 0.16135 Eigenvalues --- 0.16259 0.16444 0.16911 0.17131 0.17455 Eigenvalues --- 0.17704 0.17795 0.18093 0.18372 0.18939 Eigenvalues --- 0.19300 0.19392 0.19650 0.19863 0.20111 Eigenvalues --- 0.20319 0.20540 0.20833 0.21392 0.22183 Eigenvalues --- 0.23079 0.23727 0.24147 0.24461 0.24666 Eigenvalues --- 0.24857 0.24921 0.25004 0.25111 0.25224 Eigenvalues --- 0.25347 0.25417 0.25571 0.25919 0.25978 Eigenvalues --- 0.26141 0.26208 0.26297 0.26551 0.26736 Eigenvalues --- 0.26781 0.27723 0.27956 0.28037 0.28500 Eigenvalues --- 0.28670 0.29324 0.29850 0.30260 0.30817 Eigenvalues --- 0.31136 0.31368 0.31375 0.31461 0.31542 Eigenvalues --- 0.31635 0.31717 0.31750 0.31777 0.31784 Eigenvalues --- 0.31907 0.31928 0.31941 0.31955 0.32047 Eigenvalues --- 0.32145 0.32169 0.32283 0.32742 0.33982 Eigenvalues --- 0.34026 0.34058 0.34080 0.34129 0.34209 Eigenvalues --- 0.34219 0.34232 0.34253 0.34280 0.34314 Eigenvalues --- 0.34384 0.34394 0.36589 0.37745 0.38930 Eigenvalues --- 0.39357 0.39865 0.40238 0.40587 0.41150 Eigenvalues --- 0.41440 0.41894 0.42386 0.42534 0.43007 Eigenvalues --- 0.43159 0.43616 0.43806 0.43977 0.44040 Eigenvalues --- 0.44212 0.44322 0.44586 0.44846 0.45562 Eigenvalues --- 0.45714 0.45771 0.46085 0.46392 0.48749 Eigenvalues --- 0.49560 0.51219 0.51709 0.54118 0.54290 Eigenvalues --- 0.55328 0.56229 0.56638 0.57298 0.57638 Eigenvalues --- 0.57686 0.58014 0.58113 0.58240 0.58300 Eigenvalues --- 0.64748 0.67241 0.75935 0.93278 0.96010 Eigenvalues --- 0.96541 1.00199 3.50815 RFO step: Lambda=-3.63130075D-03 EMin= 1.94551876D-03 Quartic linear search produced a step of -0.33579. Iteration 1 RMS(Cart)= 0.11679048 RMS(Int)= 0.00120078 Iteration 2 RMS(Cart)= 0.00547641 RMS(Int)= 0.00011373 Iteration 3 RMS(Cart)= 0.00000877 RMS(Int)= 0.00011368 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011368 ITry= 1 IFail=0 DXMaxC= 6.80D-01 DCOld= 1.00D+10 DXMaxT= 1.35D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53634 0.00135 -0.00013 0.00009 -0.00008 2.53626 R2 2.58620 -0.00508 -0.00137 -0.00479 -0.00624 2.57996 R3 2.82630 -0.00004 0.00029 -0.00049 -0.00021 2.82609 R4 7.05209 0.00304 -0.01945 0.04147 0.02213 7.07422 R5 2.88874 -0.00036 0.00053 0.00337 0.00392 2.89266 R6 2.06941 -0.00012 -0.00040 0.00128 0.00088 2.07029 R7 2.75299 -0.00364 -0.00215 -0.00155 -0.00373 2.74926 R8 2.63210 -0.00206 0.00396 -0.00999 -0.00602 2.62607 R9 2.91355 0.00068 0.00009 0.00443 0.00461 2.91816 R10 2.06618 0.00005 -0.00007 0.00039 0.00033 2.06650 R11 2.67572 0.00038 0.00095 -0.00187 -0.00092 2.67480 R12 2.84484 0.00310 -0.00032 0.00538 0.00510 2.84993 R13 2.07633 0.00001 -0.00010 0.00055 0.00046 2.07679 R14 2.69872 -0.00007 0.00049 -0.00242 -0.00192 2.69679 R15 2.04865 -0.00005 -0.00015 0.00014 0.00000 2.04865 R16 2.69031 0.00008 0.00163 -0.00242 -0.00080 2.68951 R17 1.83785 -0.00057 -0.00045 0.00036 -0.00009 1.83776 R18 1.83486 -0.00042 0.00006 -0.00116 -0.00110 1.83376 R19 2.51141 0.00009 0.00060 -0.00530 -0.00470 2.50672 R20 2.30938 0.00054 -0.00078 0.00671 0.00592 2.31530 R21 6.70716 0.00125 -0.01377 0.04921 0.03534 6.74250 R22 2.73555 -0.00011 -0.00031 0.00181 0.00150 2.73706 R23 5.09469 0.00069 -0.00676 0.03443 0.02764 5.12233 R24 2.05724 0.00000 0.00003 -0.00018 -0.00015 2.05708 R25 2.06334 -0.00004 0.00011 -0.00057 -0.00046 2.06288 R26 2.06437 -0.00013 0.00005 -0.00080 -0.00076 2.06362 R27 2.92272 -0.00282 0.00596 -0.01610 -0.01014 2.91259 R28 2.06650 0.00014 -0.00046 0.00158 0.00112 2.06762 R29 2.69968 -0.00226 0.00033 -0.00063 -0.00029 2.69939 R30 2.87592 0.00079 -0.00020 0.00110 0.00090 2.87682 R31 2.89930 0.00443 0.00236 0.00612 0.00852 2.90782 R32 2.07326 -0.00062 -0.00082 0.00033 -0.00048 2.07278 R33 2.68671 -0.00111 -0.00406 0.00775 0.00372 2.69042 R34 2.69968 -0.00292 0.00643 -0.01593 -0.00950 2.69018 R35 2.94676 0.00024 -0.00052 0.00133 0.00079 2.94755 R36 2.07681 0.00084 -0.00012 0.00208 0.00196 2.07877 R37 2.67858 -0.00230 -0.00268 0.00516 0.00248 2.68106 R38 2.91806 0.00035 0.00190 -0.00849 -0.00665 2.91141 R39 2.07528 0.00013 -0.00002 0.00024 0.00023 2.07550 R40 2.67179 0.00100 0.00034 0.00079 0.00113 2.67292 R41 2.06164 -0.00023 0.00064 -0.00386 -0.00322 2.05842 R42 2.72065 -0.00297 0.00355 -0.00807 -0.00452 2.71613 R43 1.85368 0.00225 0.00005 0.00169 0.00174 1.85542 R44 1.83334 -0.00031 0.00018 -0.00121 -0.00103 1.83231 R45 2.50932 -0.00103 -0.00084 0.00042 -0.00042 2.50890 R46 2.30652 0.00035 -0.00002 -0.00009 -0.00011 2.30642 R47 2.73768 -0.00057 0.00028 -0.00128 -0.00100 2.73669 R48 2.90737 -0.00217 -0.00006 0.00432 0.00425 2.91162 R49 2.06719 -0.00020 -0.00049 0.00124 0.00075 2.06794 R50 2.69383 -0.00122 0.00018 -0.00248 -0.00230 2.69153 R51 2.89646 0.00127 0.00020 -0.00360 -0.00340 2.89306 R52 2.90495 0.00098 -0.00057 -0.00042 -0.00099 2.90397 R53 2.06479 -0.00012 0.00032 -0.00294 -0.00262 2.06217 R54 2.73297 -0.00186 -0.00184 0.00079 -0.00105 2.73192 R55 2.63802 0.00203 0.00107 0.00056 0.00163 2.63965 R56 2.90382 0.00002 -0.00027 -0.00081 -0.00107 2.90275 R57 2.07345 -0.00001 -0.00009 0.00021 0.00012 2.07356 R58 2.68452 -0.00048 0.00040 -0.00138 -0.00098 2.68354 R59 2.96833 -0.00041 0.00164 -0.00547 -0.00383 2.96450 R60 2.06448 0.00021 0.00029 -0.00058 -0.00029 2.06419 R61 2.69001 0.00228 0.00076 0.00125 0.00201 2.69202 R62 2.05503 0.00040 -0.00151 0.00415 0.00264 2.05767 R63 2.72470 -0.00003 -0.00029 0.00256 0.00227 2.72697 R64 1.83942 -0.00031 0.00006 -0.00112 -0.00106 1.83836 R65 1.84059 0.00035 0.00076 -0.00219 -0.00143 1.83916 R66 2.52860 -0.00259 0.00080 -0.00614 -0.00533 2.52327 R67 2.30701 0.00084 -0.00017 0.00085 0.00067 2.30769 R68 2.74858 -0.00106 -0.00031 -0.00138 -0.00169 2.74689 R69 2.05471 0.00118 0.00005 0.00164 0.00170 2.05640 R70 2.05982 -0.00043 0.00043 -0.00149 -0.00106 2.05876 R71 2.06097 -0.00008 0.00010 -0.00034 -0.00024 2.06073 R72 2.89167 0.00035 -0.00118 0.00576 0.00457 2.89624 R73 2.08076 0.00013 -0.00005 0.00086 0.00081 2.08157 R74 2.70056 0.00006 -0.00022 -0.00021 -0.00043 2.70013 R75 2.90448 -0.00042 -0.00137 0.00272 0.00134 2.90583 R76 2.90895 0.00025 0.00040 -0.00069 -0.00029 2.90866 R77 2.06759 0.00012 0.00012 -0.00006 0.00006 2.06766 R78 2.69171 -0.00030 -0.00002 -0.00134 -0.00136 2.69035 R79 2.67257 -0.00042 0.00005 -0.00122 -0.00117 2.67140 R80 2.91871 0.00000 -0.00002 0.00048 0.00046 2.91916 R81 2.06838 0.00000 -0.00015 0.00011 -0.00004 2.06834 R82 2.66351 -0.00031 0.00030 -0.00129 -0.00099 2.66252 R83 2.90563 -0.00016 -0.00044 0.00384 0.00340 2.90902 R84 2.07281 -0.00003 0.00031 -0.00084 -0.00053 2.07227 R85 2.66884 0.00048 0.00055 0.00020 0.00076 2.66960 R86 2.06881 -0.00023 0.00046 -0.00196 -0.00150 2.06731 R87 1.83338 -0.00036 0.00002 -0.00088 -0.00087 1.83252 R88 1.83883 -0.00051 -0.00003 -0.00105 -0.00108 1.83775 R89 1.84059 0.00030 0.00049 -0.00082 -0.00032 1.84027 R90 2.53480 -0.00078 0.00070 -0.00497 -0.00427 2.53053 R91 2.28981 0.00093 0.00015 0.00025 0.00041 2.29022 R92 2.71799 -0.00024 0.00023 -0.00188 -0.00165 2.71634 R93 2.06144 -0.00004 0.00005 -0.00026 -0.00021 2.06122 R94 2.06085 0.00027 0.00015 0.00056 0.00071 2.06156 R95 2.06645 -0.00012 -0.00012 0.00026 0.00014 2.06660 R96 2.06281 0.00021 0.00000 0.00057 0.00057 2.06338 R97 2.06182 0.00014 0.00014 -0.00020 -0.00005 2.06177 R98 2.05802 -0.00014 -0.00015 0.00005 -0.00010 2.05792 A1 2.16739 0.00090 0.00026 0.00127 0.00150 2.16889 A2 2.18351 0.00118 0.00120 0.00658 0.00769 2.19120 A3 2.68703 -0.00018 -0.00493 0.00960 0.00420 2.69122 A4 1.92912 -0.00211 -0.00158 -0.00739 -0.00885 1.92027 A5 0.74994 -0.00162 -0.00135 -0.01731 -0.01845 0.73149 A6 1.90265 0.00033 -0.00256 0.00554 0.00291 1.90556 A7 1.92791 -0.00066 -0.00059 -0.01114 -0.01180 1.91611 A8 2.06085 0.00304 0.00648 0.00977 0.01631 2.07716 A9 1.87984 0.00035 0.00282 -0.00603 -0.00326 1.87658 A10 1.92863 0.00043 0.00119 -0.00862 -0.00748 1.92115 A11 1.75275 -0.00396 -0.00766 0.00873 0.00116 1.75391 A12 1.88200 0.00097 0.00235 0.00019 0.00249 1.88450 A13 1.90703 -0.00043 -0.00143 0.00293 0.00147 1.90850 A14 1.97240 -0.00036 0.00021 -0.00175 -0.00151 1.97089 A15 1.87059 0.00128 -0.00015 0.00265 0.00256 1.87315 A16 1.96366 -0.00205 -0.00054 -0.01044 -0.01102 1.95265 A17 1.86508 0.00070 -0.00058 0.00702 0.00645 1.87153 A18 1.91707 -0.00100 -0.00057 0.00511 0.00439 1.92146 A19 1.87180 0.00016 -0.00131 0.00313 0.00183 1.87362 A20 1.84394 0.00067 0.00175 -0.00471 -0.00289 1.84105 A21 1.91083 0.00006 -0.00047 -0.00109 -0.00155 1.90928 A22 1.97867 0.00023 0.00001 0.00005 0.00013 1.97880 A23 1.93760 -0.00013 0.00055 -0.00222 -0.00169 1.93591 A24 2.11151 -0.00187 -0.00237 -0.00042 -0.00306 2.10845 A25 2.07048 0.00106 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-0.00130 0.01473 -0.02661 -0.01190 -1.04927 D89 0.29530 -0.00165 -0.03434 0.06918 0.03490 0.33021 D90 -1.81240 0.00096 -0.03221 0.06466 0.03246 -1.77994 D91 2.50143 0.01181 -0.03405 0.07414 0.04011 2.54155 D92 1.67652 0.00065 0.00245 -0.02755 -0.02502 1.65150 D93 -2.56472 0.00302 0.00078 -0.01797 -0.01718 -2.58190 D94 -0.53782 -0.00254 -0.00253 -0.01796 -0.02057 -0.55839 D95 0.47226 0.00254 -0.00295 -0.01474 -0.01756 0.45470 D96 2.50973 0.00193 0.00071 -0.02298 -0.02218 2.48755 D97 -1.62936 0.00211 -0.00501 -0.00807 -0.01300 -1.64236 D98 2.50652 0.00082 0.00107 -0.01773 -0.01661 2.48991 D99 -1.73920 0.00022 0.00473 -0.02597 -0.02123 -1.76043 D100 0.40490 0.00040 -0.00099 -0.01106 -0.01205 0.39285 D101 -1.66744 0.00034 -0.00213 -0.01666 -0.01876 -1.68620 D102 0.37003 -0.00027 0.00154 -0.02491 -0.02338 0.34665 D103 2.51413 -0.00009 -0.00419 -0.01000 -0.01420 2.49993 D104 1.30966 0.00186 -0.00746 0.03191 0.02444 1.33410 D105 -2.83985 -0.00074 -0.00412 0.01941 0.01533 -2.82452 D106 -0.77136 -0.00092 -0.00582 0.01293 0.00709 -0.76427 D107 -1.44435 0.00418 -0.00268 0.03206 0.02938 -1.41498 D108 0.54450 -0.00032 -0.00445 0.02907 0.02467 0.56917 D109 2.67061 0.00012 -0.00543 0.03411 0.02867 2.69928 D110 2.82554 0.00372 -0.00277 0.03131 0.02854 2.85408 D111 -1.46879 -0.00078 -0.00454 0.02832 0.02383 -1.44496 D112 0.65731 -0.00034 -0.00552 0.03335 0.02784 0.68515 D113 0.72002 0.00376 -0.00220 0.03190 0.02969 0.74971 D114 2.70888 -0.00075 -0.00398 0.02891 0.02498 2.73386 D115 -1.44820 -0.00030 -0.00496 0.03394 0.02898 -1.41922 D116 -1.37874 -0.00054 0.00436 -0.01069 -0.00632 -1.38505 D117 2.76014 0.00037 0.00219 -0.00702 -0.00486 2.75527 D118 0.70178 0.00051 -0.00143 0.00439 0.00298 0.70475 D119 2.32413 -0.01079 -0.03608 0.01517 -0.02090 2.30323 D120 -1.86576 -0.01024 -0.02965 0.00732 -0.02238 -1.88813 D121 0.27082 -0.00634 -0.03553 0.01483 -0.02067 0.25016 D122 3.01267 0.00063 -0.01199 0.02178 0.00981 3.02247 D123 -0.06319 -0.00065 -0.02101 0.04041 0.01938 -0.04381 D124 -1.22031 0.00018 0.01388 -0.03312 -0.01924 -1.23955 D125 0.90985 -0.00032 0.01417 -0.03796 -0.02380 0.88606 D126 2.99487 -0.00008 0.01428 -0.03611 -0.02183 2.97305 D127 -2.89765 0.00348 0.00240 0.00010 0.00246 -2.89519 D128 1.29285 0.00047 -0.00251 0.01288 0.01039 1.30325 D129 -0.83248 -0.00129 0.00386 -0.00424 -0.00035 -0.83283 D130 1.26752 0.00314 0.00447 -0.00742 -0.00299 1.26453 D131 -0.82516 0.00013 -0.00044 0.00537 0.00494 -0.82022 D132 -2.95049 -0.00163 0.00593 -0.01175 -0.00580 -2.95630 D133 -0.89456 0.00387 0.00121 0.00636 0.00753 -0.88703 D134 -2.98724 0.00086 -0.00370 0.01914 0.01546 -2.97178 D135 1.17061 -0.00090 0.00267 0.00202 0.00472 1.17533 D136 1.14025 0.00057 -0.00139 -0.00328 -0.00468 1.13557 D137 -0.94942 -0.00111 0.00085 -0.01333 -0.01249 -0.96190 D138 -3.02738 -0.00485 0.00513 -0.02088 -0.01574 -3.04313 D139 1.83696 -0.00230 -0.03962 0.02266 -0.01696 1.82000 D140 -1.30766 0.00303 0.00530 0.00697 0.01227 -1.29539 D141 -2.42313 -0.00258 -0.04000 0.02904 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-0.00296 -0.00777 -0.01074 1.53193 D160 0.88454 -0.00037 -0.00335 0.00311 -0.00024 0.88429 D161 2.96071 -0.00006 -0.00685 0.01317 0.00632 2.96703 D162 -1.30575 0.00047 -0.00415 0.01019 0.00604 -1.29971 D163 2.95038 -0.00022 -0.00242 0.00183 -0.00059 2.94979 D164 -1.25663 0.00009 -0.00592 0.01189 0.00597 -1.25066 D165 0.76009 0.00062 -0.00322 0.00891 0.00569 0.76578 D166 -1.24196 -0.00033 -0.00287 0.00533 0.00245 -1.23951 D167 0.83421 -0.00002 -0.00637 0.01539 0.00902 0.84322 D168 2.85093 0.00051 -0.00367 0.01241 0.00874 2.85967 D169 0.86220 -0.00005 0.00135 0.00252 0.00386 0.86606 D170 3.00269 -0.00017 0.00203 -0.00130 0.00073 3.00342 D171 -1.22118 -0.00002 0.00184 0.00230 0.00413 -1.21706 D172 -2.19058 0.00058 -0.00976 0.00655 -0.00323 -2.19380 D173 -0.14859 -0.00081 0.00270 -0.00498 -0.00227 -0.15086 D174 1.96111 -0.00104 -0.00478 0.00774 0.00298 1.96409 D175 2.03999 0.00048 -0.00806 0.00455 -0.00354 2.03646 D176 -2.20120 -0.00092 0.00441 -0.00698 -0.00258 -2.20379 D177 -0.09150 -0.00114 -0.00308 0.00573 0.00267 -0.08883 D178 -0.00278 -0.00145 -0.00978 0.00358 -0.00622 -0.00900 D179 2.03921 -0.00285 0.00268 -0.00795 -0.00527 2.03394 D180 -2.13427 -0.00307 -0.00480 0.00476 -0.00002 -2.13429 D181 1.67272 -0.00132 0.01596 -0.02744 -0.01147 1.66125 D182 -0.52486 0.00037 0.01612 -0.02624 -0.01012 -0.53498 D183 -2.59268 -0.00125 0.01746 -0.03310 -0.01565 -2.60832 D184 2.26047 -0.00071 -0.00390 -0.02078 -0.02468 2.23580 D185 -1.93095 -0.00064 -0.00301 -0.01961 -0.02263 -1.95358 D186 0.17064 -0.00089 -0.00513 -0.01733 -0.02246 0.14818 D187 -0.01898 0.00125 0.02008 -0.02512 -0.00503 -0.02401 D188 3.12564 -0.00410 -0.02501 -0.00939 -0.03440 3.09124 D189 -0.89493 0.00002 0.00711 -0.01520 -0.00808 -0.90301 D190 1.25361 0.00003 0.00693 -0.01558 -0.00865 1.24496 D191 -2.96598 0.00005 0.00636 -0.01366 -0.00731 -2.97328 D192 -3.12742 -0.00015 0.00256 0.00393 0.00648 -3.12094 D193 1.07708 0.00070 0.00299 0.00547 0.00845 1.08553 D194 -1.04042 0.00008 0.00339 -0.00119 0.00220 -1.03822 D195 1.06483 -0.00030 0.00148 0.00316 0.00464 1.06947 D196 -1.01385 0.00055 0.00191 0.00469 0.00660 -1.00724 D197 -3.13135 -0.00007 0.00231 -0.00196 0.00035 -3.13100 D198 -1.05601 -0.00051 0.00186 0.00337 0.00523 -1.05078 D199 -3.13470 0.00035 0.00229 0.00491 0.00720 -3.12749 D200 1.03099 -0.00027 0.00269 -0.00174 0.00095 1.03194 D201 1.06125 -0.00029 -0.00021 -0.00095 -0.00116 1.06009 D202 -1.01381 -0.00034 -0.00026 -0.00305 -0.00331 -1.01713 D203 -3.08186 0.00010 0.00033 0.00165 0.00198 -3.07988 D204 3.01756 -0.00123 0.00338 -0.05512 -0.05179 2.96577 D205 -0.21127 0.00132 0.01452 0.02362 0.03820 -0.17308 D206 -1.19660 -0.00127 0.00218 -0.05156 -0.04944 -1.24604 D207 1.85775 0.00128 0.01332 0.02718 0.04055 1.89829 D208 0.88526 -0.00127 0.00219 -0.05340 -0.05127 0.83399 D209 -2.34358 0.00128 0.01332 0.02534 0.03872 -2.30486 D210 2.95004 0.00003 -0.00024 0.00276 0.00252 2.95256 D211 0.88893 0.00003 -0.00076 0.00367 0.00291 0.89184 D212 -1.12940 -0.00001 -0.00086 0.00346 0.00260 -1.12680 D213 0.92091 0.00005 0.00007 0.00094 0.00101 0.92191 D214 -1.14020 0.00005 -0.00045 0.00185 0.00139 -1.13881 D215 3.12466 0.00001 -0.00056 0.00164 0.00108 3.12574 D216 -1.22442 0.00019 0.00108 0.00072 0.00180 -1.22263 D217 2.99765 0.00020 0.00056 0.00162 0.00218 2.99983 D218 0.97933 0.00015 0.00045 0.00142 0.00187 0.98120 D219 -1.01982 -0.00018 -0.00036 -0.00411 -0.00447 -1.02429 D220 -3.11102 -0.00002 -0.00095 -0.00273 -0.00369 -3.11471 D221 1.06931 -0.00006 -0.00096 -0.00315 -0.00411 1.06520 D222 -2.77947 -0.00010 -0.00299 0.00270 -0.00029 -2.77976 D223 -0.67768 -0.00010 -0.00155 -0.00074 -0.00229 -0.67997 D224 1.35680 -0.00010 -0.00240 0.00153 -0.00087 1.35593 D225 -0.88484 -0.00004 0.00178 0.00315 0.00492 -0.87992 D226 1.17294 0.00016 0.00255 0.00235 0.00490 1.17784 D227 -3.06254 0.00044 0.00309 0.00040 0.00349 -3.05905 D228 1.17200 -0.00018 0.00288 0.00146 0.00434 1.17634 D229 -3.05340 0.00002 0.00364 0.00067 0.00431 -3.04909 D230 -1.00569 0.00030 0.00419 -0.00128 0.00291 -1.00279 D231 -3.05874 -0.00008 0.00250 0.00284 0.00534 -3.05339 D232 -1.00096 0.00012 0.00327 0.00205 0.00532 -0.99564 D233 1.04675 0.00040 0.00381 0.00009 0.00391 1.05066 D234 -0.91724 0.00006 0.00038 0.00088 0.00126 -0.91599 D235 1.25912 -0.00013 0.00005 0.00116 0.00121 1.26033 D236 -2.95217 0.00006 -0.00032 0.00200 0.00169 -2.95049 D237 -1.13132 -0.00072 -0.00474 -0.00198 -0.00673 -1.13805 D238 0.93647 -0.00007 -0.00302 -0.00405 -0.00707 0.92940 D239 3.05351 0.00003 -0.00283 0.00002 -0.00280 3.05071 D240 3.08517 -0.00056 -0.00511 0.00076 -0.00435 3.08082 D241 -1.13023 0.00009 -0.00338 -0.00130 -0.00469 -1.13491 D242 0.98682 0.00019 -0.00319 0.00277 -0.00042 0.98640 D243 1.05623 -0.00085 -0.00544 -0.00089 -0.00633 1.04990 D244 3.12402 -0.00019 -0.00371 -0.00295 -0.00667 3.11735 D245 -1.04213 -0.00010 -0.00352 0.00112 -0.00240 -1.04452 D246 1.41344 -0.00041 0.01431 -0.01763 -0.00332 1.41012 D247 -0.74694 -0.00035 0.01441 -0.01925 -0.00484 -0.75178 D248 -2.79501 -0.00056 0.01428 -0.02112 -0.00684 -2.80185 D249 0.08366 0.00076 0.00747 0.02608 0.03337 0.11703 D250 -2.97250 -0.00171 -0.00333 -0.05160 -0.05474 -3.02724 D251 2.74587 0.00015 -0.00065 -0.00229 -0.00294 2.74293 D252 -1.46190 0.00014 -0.00090 -0.00120 -0.00210 -1.46400 D253 0.67821 0.00015 -0.00064 -0.00333 -0.00397 0.67424 Item Value Threshold Converged? Maximum Force 0.017520 0.000450 NO RMS Force 0.002021 0.000300 NO Maximum Displacement 0.680151 0.001800 NO RMS Displacement 0.120718 0.001200 NO Predicted change in Energy=-2.648109D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:05:50 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.242245 0.911287 1.145402 2 6 0 -5.366568 -0.897191 -0.191990 3 6 0 -6.488413 -0.581026 -1.184274 4 6 0 -7.775492 -0.305936 -0.376578 5 6 0 -7.495931 0.691175 0.719798 6 1 0 -6.677364 -1.458362 -1.809113 7 1 0 -8.515359 0.114325 -1.072103 8 1 0 -8.302848 1.275602 1.147112 9 1 0 -5.670717 -1.739821 0.438644 10 8 0 -5.144661 0.245380 0.680855 11 8 0 -4.079036 -1.101896 -0.673144 12 8 0 -6.170964 0.491222 -2.052023 13 1 0 -5.768675 1.209274 -1.534022 14 8 0 -8.199195 -1.578772 0.110171 15 1 0 -8.992747 -1.457532 0.655350 16 6 0 -5.824859 1.979540 2.105168 17 8 0 -6.854247 2.528929 2.736139 18 8 0 -4.654472 2.311479 2.250563 19 6 0 -6.542163 3.594938 3.665685 20 1 0 -7.498841 3.889058 4.093736 21 1 0 -5.864693 3.228099 4.439064 22 1 0 -6.079881 4.429930 3.135036 23 6 0 -2.637440 -0.399943 -2.408420 24 6 0 -1.317908 -1.517722 -0.720020 25 6 0 -1.567789 -2.739928 -1.620870 26 6 0 -3.069842 -2.813372 -2.034803 27 6 0 -3.724662 -1.418949 -2.014589 28 1 0 -2.127768 -0.739464 -3.315116 29 1 0 -1.344715 -3.635366 -1.022109 30 1 0 -3.075982 -3.166418 -3.074804 31 1 0 -4.576823 -1.374458 -2.691602 32 1 0 -1.869753 -1.656780 0.217665 33 8 0 -1.720021 -0.290339 -1.319011 34 8 0 0.036564 -1.397441 -0.298690 35 8 0 -0.790258 -2.692708 -2.806657 36 1 0 0.135034 -2.937455 -2.587665 37 8 0 -3.844891 -3.636776 -1.185119 38 1 0 -3.694430 -4.561504 -1.434921 39 6 0 -3.238649 0.976735 -2.655098 40 8 0 -3.553573 1.106612 -3.938305 41 8 0 -3.474864 1.804375 -1.789741 42 6 0 1.680927 0.294241 0.027027 43 6 0 3.706361 -1.047978 0.036897 44 6 0 3.443462 -1.103643 -1.476137 45 6 0 1.987133 -1.465741 -1.804004 46 6 0 0.960809 -0.570605 -1.025313 47 1 0 2.201846 1.105700 -0.490360 48 1 0 4.100873 -1.879225 -1.888826 49 1 0 1.864846 -1.301449 -2.876951 50 1 0 0.415425 0.081151 -1.706058 51 1 0 3.852128 -2.052291 0.438076 52 8 0 2.594651 -0.497901 0.779514 53 8 0 4.849224 -0.267506 0.226360 54 8 0 3.681933 0.156994 -2.084838 55 1 0 4.556541 0.449776 -1.775454 56 8 0 1.737306 -2.849303 -1.574442 57 1 0 1.364334 -2.919329 -0.678235 58 6 0 0.613773 0.950997 0.906588 59 8 0 0.305353 0.572527 2.149386 60 8 0 -0.019159 1.875010 0.419899 61 6 0 0.886512 -0.532597 2.893620 62 1 0 0.846482 -1.447572 2.305910 63 1 0 1.910958 -0.302918 3.184574 64 1 0 0.252057 -0.614608 3.776746 65 6 0 7.136299 -0.717825 0.831501 66 6 0 7.592476 1.602257 1.129090 67 6 0 6.203832 1.878935 1.732612 68 6 0 5.618164 0.594913 2.360743 69 6 0 5.702753 -0.564331 1.351429 70 1 0 7.786472 -0.965599 1.685448 71 1 0 5.542717 2.193306 0.918937 72 1 0 6.221519 0.326859 3.236324 73 1 0 5.375366 -1.496668 1.820842 74 1 0 7.920927 2.451223 0.522002 75 8 0 7.578922 0.499634 0.228601 76 8 0 8.467215 1.385198 2.218174 77 1 0 9.379999 1.532077 1.925565 78 8 0 6.268058 2.962238 2.631196 79 1 0 6.983866 2.759572 3.257530 80 8 0 4.299088 0.778059 2.832115 81 1 0 3.707037 0.705433 2.062347 82 6 0 7.242701 -1.858091 -0.194651 83 8 0 8.369773 -2.004959 -0.902696 84 8 0 6.326719 -2.629306 -0.381684 85 6 0 9.563772 -1.238928 -0.670852 86 1 0 10.372190 -1.844942 -1.081887 87 1 0 9.506509 -0.280283 -1.188391 88 1 0 9.739251 -1.074101 0.395916 89 6 0 -4.277833 2.298460 -4.328436 90 1 0 -5.298742 2.238262 -3.945880 91 1 0 -3.773583 3.187107 -3.945796 92 1 0 -4.277130 2.290558 -5.417410 93 19 0 -2.586059 1.558560 0.668713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1049291 0.0233281 0.0210298 Leave Link 202 at Thu Oct 23 05:05:50 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8815.3819231918 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:05:50 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.70D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 775 776 776 777 782 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:05:53 2014, MaxMem= 1048576000 cpu: 22.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:05:53 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.010144 -0.014998 -0.016150 Rot= 0.999997 0.002388 0.000585 -0.000207 Ang= 0.28 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87152332559 Leave Link 401 at Thu Oct 23 05:06:11 2014, MaxMem= 1048576000 cpu: 142.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.05714137624 DIIS: error= 2.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05714137624 IErMin= 1 ErrMin= 2.00D-03 ErrMax= 2.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-02 BMatP= 1.91D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.899 Goal= None Shift= 0.000 GapD= 0.899 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.69D-04 MaxDP=1.21D-02 OVMax= 1.79D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.69D-04 CP: 1.00D+00 E= -3496.09047829060 Delta-E= -0.033336914361 Rises=F Damp=F DIIS: error= 3.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09047829060 IErMin= 2 ErrMin= 3.18D-04 ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-04 BMatP= 1.91D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03 Coeff-Com: -0.372D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.371D-01 0.104D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=6.46D-05 MaxDP=7.71D-03 DE=-3.33D-02 OVMax= 9.83D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.32D-05 CP: 1.00D+00 1.05D+00 E= -3496.09005189428 Delta-E= 0.000426396320 Rises=F Damp=F DIIS: error= 7.19D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09047829060 IErMin= 2 ErrMin= 3.18D-04 ErrMax= 7.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 5.17D-04 IDIUse=3 WtCom= 2.72D-01 WtEn= 7.28D-01 Coeff-Com: -0.454D-01 0.668D+00 0.378D+00 Coeff-En: 0.000D+00 0.645D+00 0.355D+00 Coeff: -0.123D-01 0.651D+00 0.361D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=3.96D-05 MaxDP=6.31D-03 DE= 4.26D-04 OVMax= 6.62D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.60D-05 CP: 9.99D-01 1.07D+00 4.33D-01 E= -3496.09103603442 Delta-E= -0.000984140133 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09103603442 IErMin= 4 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-05 BMatP= 5.17D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.208D-01 0.249D+00 0.201D+00 0.571D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.208D-01 0.249D+00 0.201D+00 0.571D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=8.87D-06 MaxDP=1.19D-03 DE=-9.84D-04 OVMax= 1.37D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.55D-06 CP: 9.99D-01 1.07D+00 4.58D-01 6.54D-01 E= -3496.09106712269 Delta-E= -0.000031088277 Rises=F Damp=F DIIS: error= 5.66D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09106712269 IErMin= 5 ErrMin= 5.66D-05 ErrMax= 5.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-06 BMatP= 4.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-02 0.657D-01 0.737D-01 0.351D+00 0.517D+00 Coeff: -0.653D-02 0.657D-01 0.737D-01 0.351D+00 0.517D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=3.13D-06 MaxDP=4.33D-04 DE=-3.11D-05 OVMax= 4.23D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.91D-06 CP: 9.99D-01 1.08D+00 4.65D-01 7.40D-01 6.95D-01 E= -3496.09107378708 Delta-E= -0.000006664388 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09107378708 IErMin= 6 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-07 BMatP= 9.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.597D-02 0.155D-01 0.114D+00 0.250D+00 0.615D+00 Coeff: -0.106D-02 0.597D-02 0.155D-01 0.114D+00 0.250D+00 0.615D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=8.93D-07 MaxDP=7.38D-05 DE=-6.66D-06 OVMax= 9.61D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.26D-07 CP: 9.99D-01 1.08D+00 4.69D-01 7.53D-01 7.21D-01 CP: 7.18D-01 E= -3496.09107411472 Delta-E= -0.000000327635 Rises=F Damp=F DIIS: error= 3.90D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09107411472 IErMin= 7 ErrMin= 3.90D-06 ErrMax= 3.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-08 BMatP= 4.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.484D-02-0.531D-03 0.188D-01 0.699D-01 0.314D+00 Coeff-Com: 0.603D+00 Coeff: 0.199D-03-0.484D-02-0.531D-03 0.188D-01 0.699D-01 0.314D+00 Coeff: 0.603D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=2.28D-05 DE=-3.28D-07 OVMax= 3.49D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.02D-07 CP: 9.99D-01 1.08D+00 4.69D-01 7.55D-01 7.32D-01 CP: 7.71D-01 6.94D-01 E= -3496.09107415856 Delta-E= -0.000000043849 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09107415856 IErMin= 8 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-09 BMatP= 5.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-03-0.303D-02-0.146D-02 0.102D-02 0.174D-01 0.117D+00 Coeff-Com: 0.316D+00 0.553D+00 Coeff: 0.183D-03-0.303D-02-0.146D-02 0.102D-02 0.174D-01 0.117D+00 Coeff: 0.316D+00 0.553D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=8.80D-06 DE=-4.38D-08 OVMax= 2.13D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.02D-08 CP: 9.99D-01 1.08D+00 4.69D-01 7.55D-01 7.34D-01 CP: 7.80D-01 7.42D-01 7.29D-01 E= -3496.09107416230 Delta-E= -0.000000003733 Rises=F Damp=F DIIS: error= 6.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09107416230 IErMin= 9 ErrMin= 6.15D-07 ErrMax= 6.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 5.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.839D-04-0.118D-02-0.826D-03-0.212D-02 0.642D-03 0.266D-01 Coeff-Com: 0.110D+00 0.350D+00 0.517D+00 Coeff: 0.839D-04-0.118D-02-0.826D-03-0.212D-02 0.642D-03 0.266D-01 Coeff: 0.110D+00 0.350D+00 0.517D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=4.55D-08 MaxDP=5.00D-06 DE=-3.73D-09 OVMax= 1.04D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.34D-08 CP: 9.99D-01 1.08D+00 4.69D-01 7.55D-01 7.35D-01 CP: 7.83D-01 7.50D-01 7.92D-01 6.76D-01 E= -3496.09107416343 Delta-E= -0.000000001135 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09107416343 IErMin=10 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-04-0.166D-03-0.230D-03-0.143D-02-0.261D-02-0.414D-02 Coeff-Com: 0.106D-01 0.112D+00 0.309D+00 0.577D+00 Coeff: 0.184D-04-0.166D-03-0.230D-03-0.143D-02-0.261D-02-0.414D-02 Coeff: 0.106D-01 0.112D+00 0.309D+00 0.577D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=2.40D-06 DE=-1.14D-09 OVMax= 3.62D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 9.99D-01 1.08D+00 4.69D-01 7.56D-01 7.35D-01 CP: 7.83D-01 7.56D-01 8.14D-01 7.66D-01 7.22D-01 E= -3496.09107416386 Delta-E= -0.000000000426 Rises=F Damp=F DIIS: error= 8.55D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.09107416386 IErMin=11 ErrMin= 8.55D-08 ErrMax= 8.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-11 BMatP= 1.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-05 0.749D-04-0.178D-04-0.560D-03-0.169D-02-0.648D-02 Coeff-Com: -0.975D-02 0.181D-01 0.115D+00 0.356D+00 0.530D+00 Coeff: -0.104D-05 0.749D-04-0.178D-04-0.560D-03-0.169D-02-0.648D-02 Coeff: -0.975D-02 0.181D-01 0.115D+00 0.356D+00 0.530D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=6.14D-09 MaxDP=9.98D-07 DE=-4.26D-10 OVMax= 1.13D-06 SCF Done: E(RB3LYP) = -3496.09107416 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0075 KE= 3.470196756380D+03 PE=-2.580396458397D+04 EE= 1.002229483024D+04 Leave Link 502 at Thu Oct 23 05:10:58 2014, MaxMem= 1048576000 cpu: 2283.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:10:59 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:10:59 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:12:13 2014, MaxMem= 1048576000 cpu: 589.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.88572391D+00 5.38897863D-01 5.16281376D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065705 -0.000836021 0.001025493 2 6 -0.000425709 0.001405368 0.002319293 3 6 -0.000923835 -0.001272611 0.000383264 4 6 0.000904518 -0.000661466 -0.000961138 5 6 -0.000393178 0.000717018 -0.000100773 6 1 0.000255520 0.000160435 -0.000108536 7 1 0.000452566 -0.000003247 -0.000272122 8 1 -0.000108419 -0.000331050 0.000046826 9 1 -0.000211067 0.000248168 -0.000162858 10 8 -0.001858962 0.001142277 -0.002221642 11 8 0.000042425 -0.001192532 0.000242671 12 8 0.001337806 0.001135347 -0.000388163 13 1 0.000024695 -0.000431061 -0.000092075 14 8 -0.000492642 0.000086137 0.001011915 15 1 -0.000140933 -0.000227559 0.000168810 16 6 0.004817653 -0.000409234 -0.001825239 17 8 -0.000528071 0.001603624 0.002676391 18 8 -0.005682317 -0.000306198 0.001067487 19 6 -0.000168521 -0.000206235 -0.000529682 20 1 -0.000079440 -0.000038748 -0.000018274 21 1 0.000039508 0.000034585 0.000107416 22 1 0.000072771 0.000107911 0.000001094 23 6 0.000904480 0.002066865 -0.000938448 24 6 0.001759555 -0.000732035 0.001225534 25 6 0.001338318 -0.000749579 -0.002039646 26 6 0.000376022 0.000148083 -0.001241222 27 6 -0.000676802 -0.000159522 0.000767174 28 1 0.000276035 0.000125280 0.000148145 29 1 0.000668599 0.000337821 -0.000285581 30 1 0.000392893 -0.000999468 0.000265797 31 1 -0.001174301 0.000092786 -0.000224137 32 1 -0.000589943 -0.000208534 -0.001405841 33 8 0.001588166 -0.000938612 -0.001087891 34 8 -0.000412197 0.000970391 0.002418933 35 8 -0.002137528 0.000659908 0.000394580 36 1 -0.001102860 -0.000242133 0.003317281 37 8 -0.000240858 -0.000581985 -0.000574352 38 1 0.000182295 -0.000330087 0.000079096 39 6 -0.004583842 -0.001981640 -0.001976498 40 8 0.001606340 0.000735716 0.000455124 41 8 0.001149923 0.001748663 -0.002350402 42 6 -0.000147586 -0.000825006 0.000302657 43 6 -0.002140450 0.000098076 0.000167312 44 6 -0.000244269 -0.000608096 0.000418091 45 6 0.000758864 0.002196879 -0.001016289 46 6 0.001007618 0.000002434 -0.002304012 47 1 -0.000262572 -0.000073941 0.000516936 48 1 -0.000187915 0.000161248 -0.000236296 49 1 -0.000329537 -0.000026527 -0.000440291 50 1 0.000815467 -0.000522700 0.000482547 51 1 0.000352349 -0.000377884 0.000734276 52 8 0.001539811 -0.000626994 -0.000994745 53 8 0.000652923 0.002297161 0.001621970 54 8 -0.000299099 0.000023985 -0.000389588 55 1 0.000096265 -0.000053563 0.000238666 56 8 0.000666715 -0.001513118 -0.000755192 57 1 -0.000561856 -0.000559468 -0.000031502 58 6 0.004952253 0.003236025 0.002326336 59 8 -0.000488960 -0.000698644 -0.001260374 60 8 0.001004238 -0.001090884 -0.001046418 61 6 -0.000578423 0.000086032 -0.000036418 62 1 0.000137502 -0.000357657 -0.000167073 63 1 0.000036207 0.000047482 -0.000131695 64 1 0.000095686 -0.000011907 0.000049873 65 6 0.000106920 -0.000519965 0.001208820 66 6 0.000201820 -0.000237182 0.000208657 67 6 -0.000416976 -0.000054988 -0.000156012 68 6 0.000779650 0.000002872 -0.000779927 69 6 0.000568272 -0.000957823 -0.001035682 70 1 -0.000295037 0.000214604 0.000344367 71 1 -0.000031846 0.000109681 -0.000048574 72 1 -0.000068143 0.000195304 0.000213485 73 1 -0.000266007 -0.000259016 0.000322168 74 1 -0.000009868 0.000033815 -0.000213944 75 8 -0.000859209 0.000056335 0.000051858 76 8 -0.000184293 0.000131204 0.000073564 77 1 0.000106187 -0.000122488 -0.000035049 78 8 0.000066666 -0.000210331 -0.000069941 79 1 0.000019174 0.000144454 0.000149919 80 8 -0.000812338 -0.001195010 -0.000165419 81 1 0.000293817 0.000214138 -0.000426628 82 6 -0.001966956 0.002844410 -0.003977897 83 8 0.001127388 -0.000175972 0.001028734 84 8 -0.000557424 -0.000976303 0.002148165 85 6 0.001306582 -0.000248080 -0.000073718 86 1 0.000111462 -0.000068951 -0.000026750 87 1 0.000105306 -0.000317818 0.000075750 88 1 0.000283196 -0.000105723 -0.000314207 89 6 0.000175678 -0.000498259 -0.000212736 90 1 -0.000094814 0.000138626 0.000257010 91 1 -0.000183102 0.000193621 0.000266035 92 1 0.000053282 -0.000240318 0.000143168 93 19 -0.002627569 0.000419405 0.003678211 ------------------------------------------------------------------- Cartesian Forces: Max 0.005682317 RMS 0.001125692 Leave Link 716 at Thu Oct 23 05:12:13 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.031093463 RMS 0.002912808 Search for a local minimum. Step number 32 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29128D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 32 DE= -6.84D-04 DEPred=-2.65D-03 R= 2.58D-01 Trust test= 2.58D-01 RLast= 3.58D-01 DXMaxT set to 1.35D+00 ITU= 0 0 1 1 0 1 -1 1 0 1 0 1 1 0 -1 1 1 1 1 1 ITU= -1 0 0 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00325 0.00355 0.00367 0.00388 Eigenvalues --- 0.00477 0.00521 0.00565 0.00568 0.00624 Eigenvalues --- 0.00697 0.00838 0.00970 0.01246 0.01274 Eigenvalues --- 0.01344 0.01364 0.01394 0.01485 0.01510 Eigenvalues --- 0.01541 0.01553 0.01561 0.01562 0.01582 Eigenvalues --- 0.01606 0.01651 0.01676 0.01691 0.01712 Eigenvalues --- 0.01736 0.01747 0.01838 0.01961 0.02206 Eigenvalues --- 0.02236 0.02259 0.02336 0.02456 0.02509 Eigenvalues --- 0.02758 0.02852 0.02884 0.03053 0.03137 Eigenvalues --- 0.03259 0.03319 0.03642 0.03748 0.04072 Eigenvalues --- 0.04119 0.04328 0.04396 0.04528 0.04608 Eigenvalues --- 0.04664 0.04703 0.04706 0.04825 0.04849 Eigenvalues --- 0.04878 0.04927 0.05022 0.05142 0.05200 Eigenvalues --- 0.05242 0.05292 0.05368 0.05415 0.05489 Eigenvalues --- 0.05539 0.05639 0.05737 0.05848 0.06261 Eigenvalues --- 0.06269 0.06453 0.06536 0.06569 0.06748 Eigenvalues --- 0.06793 0.06864 0.06878 0.07055 0.07096 Eigenvalues --- 0.07109 0.07204 0.07217 0.07355 0.07397 Eigenvalues --- 0.07516 0.07706 0.07903 0.08511 0.08662 Eigenvalues --- 0.08964 0.09191 0.09317 0.10061 0.10183 Eigenvalues --- 0.10310 0.10340 0.10378 0.10438 0.10544 Eigenvalues --- 0.10771 0.10815 0.10855 0.10968 0.11186 Eigenvalues --- 0.11310 0.11352 0.11881 0.12379 0.13289 Eigenvalues --- 0.13542 0.14159 0.14392 0.14684 0.15285 Eigenvalues --- 0.15813 0.15876 0.15931 0.15943 0.15968 Eigenvalues --- 0.15984 0.15989 0.15996 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16010 0.16014 0.16030 0.16032 0.16113 Eigenvalues --- 0.16303 0.16842 0.17016 0.17153 0.17420 Eigenvalues --- 0.17697 0.17744 0.18087 0.18359 0.19017 Eigenvalues --- 0.19262 0.19642 0.19688 0.19899 0.20086 Eigenvalues --- 0.20378 0.20689 0.20843 0.21416 0.22478 Eigenvalues --- 0.22969 0.23828 0.24157 0.24373 0.24711 Eigenvalues --- 0.24858 0.24921 0.25019 0.25068 0.25206 Eigenvalues --- 0.25354 0.25418 0.25577 0.25946 0.25982 Eigenvalues --- 0.26043 0.26218 0.26545 0.26676 0.26768 Eigenvalues --- 0.26880 0.27747 0.27941 0.28185 0.28474 Eigenvalues --- 0.29062 0.29359 0.30250 0.30404 0.30839 Eigenvalues --- 0.31108 0.31369 0.31384 0.31462 0.31544 Eigenvalues --- 0.31641 0.31719 0.31751 0.31771 0.31784 Eigenvalues --- 0.31905 0.31928 0.31941 0.31962 0.32061 Eigenvalues --- 0.32160 0.32224 0.32463 0.33041 0.33998 Eigenvalues --- 0.34026 0.34060 0.34081 0.34136 0.34213 Eigenvalues --- 0.34224 0.34244 0.34251 0.34270 0.34319 Eigenvalues --- 0.34383 0.34395 0.36188 0.38246 0.38924 Eigenvalues --- 0.39472 0.39862 0.40418 0.40964 0.41166 Eigenvalues --- 0.41480 0.41925 0.42437 0.42855 0.43146 Eigenvalues --- 0.43501 0.43703 0.43797 0.43945 0.44041 Eigenvalues --- 0.44144 0.44367 0.44785 0.45307 0.45648 Eigenvalues --- 0.45746 0.45938 0.46175 0.46487 0.49108 Eigenvalues --- 0.49801 0.51507 0.51989 0.54089 0.54354 Eigenvalues --- 0.55327 0.56211 0.56619 0.57336 0.57637 Eigenvalues --- 0.57698 0.58050 0.58133 0.58245 0.58305 Eigenvalues --- 0.64705 0.67937 0.75774 0.91613 0.95214 Eigenvalues --- 0.96531 0.99668 4.18551 RFO step: Lambda=-2.61510951D-03 EMin= 1.95441171D-03 Quartic linear search produced a step of -0.40216. Iteration 1 RMS(Cart)= 0.07577311 RMS(Int)= 0.00076553 Iteration 2 RMS(Cart)= 0.00287667 RMS(Int)= 0.00009328 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00009327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009327 ITry= 1 IFail=0 DXMaxC= 4.28D-01 DCOld= 1.00D+10 DXMaxT= 1.35D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53626 -0.00106 0.00003 0.00004 0.00008 2.53634 R2 2.57996 0.00815 0.00251 0.00086 0.00339 2.58336 R3 2.82609 0.00098 0.00009 0.00361 0.00368 2.82977 R4 7.07422 -0.00196 -0.00890 0.01419 0.00527 7.07948 R5 2.89266 0.00018 -0.00157 -0.00101 -0.00260 2.89006 R6 2.07029 -0.00023 -0.00035 -0.00103 -0.00138 2.06891 R7 2.74926 0.00641 0.00150 -0.00412 -0.00260 2.74666 R8 2.62607 0.00773 0.00242 0.00124 0.00366 2.62974 R9 2.91816 -0.00232 -0.00185 0.00177 -0.00011 2.91805 R10 2.06650 -0.00011 -0.00013 -0.00043 -0.00056 2.06595 R11 2.67480 0.00113 0.00037 0.00180 0.00217 2.67697 R12 2.84993 -0.00359 -0.00205 0.00278 0.00071 2.85064 R13 2.07679 -0.00013 -0.00018 -0.00011 -0.00030 2.07649 R14 2.69679 0.00072 0.00077 0.00033 0.00111 2.69790 R15 2.04865 -0.00008 0.00000 -0.00017 -0.00017 2.04847 R16 2.68951 0.00738 0.00032 0.00548 0.00580 2.69531 R17 1.83776 -0.00036 0.00004 -0.00103 -0.00100 1.83677 R18 1.83376 0.00018 0.00044 -0.00013 0.00031 1.83407 R19 2.50672 0.00220 0.00189 -0.00371 -0.00182 2.50490 R20 2.31530 -0.00440 -0.00238 -0.00221 -0.00459 2.31071 R21 6.74250 -0.00243 -0.01421 0.01905 0.00487 6.74737 R22 2.73706 -0.00039 -0.00060 0.00160 0.00100 2.73806 R23 5.12233 0.00143 -0.01112 0.01381 0.00270 5.12503 R24 2.05708 0.00005 0.00006 -0.00010 -0.00004 2.05704 R25 2.06288 0.00009 0.00019 -0.00003 0.00015 2.06303 R26 2.06362 0.00011 0.00030 -0.00010 0.00020 2.06382 R27 2.91259 0.00677 0.00408 -0.00085 0.00324 2.91583 R28 2.06762 -0.00003 -0.00045 0.00084 0.00039 2.06801 R29 2.69939 0.00662 0.00012 0.00301 0.00313 2.70252 R30 2.87682 0.00137 -0.00036 0.00400 0.00364 2.88046 R31 2.90782 -0.00225 -0.00343 0.00574 0.00231 2.91013 R32 2.07278 -0.00088 0.00019 -0.00258 -0.00239 2.07039 R33 2.69042 0.00363 -0.00149 0.00459 0.00309 2.69351 R34 2.69018 0.00550 0.00382 -0.00280 0.00102 2.69120 R35 2.94755 -0.00166 -0.00032 -0.00186 -0.00218 2.94536 R36 2.07877 -0.00029 -0.00079 0.00103 0.00024 2.07901 R37 2.68106 -0.00487 -0.00100 -0.00808 -0.00908 2.67199 R38 2.91141 0.00154 0.00267 0.00314 0.00582 2.91723 R39 2.07550 0.00007 -0.00009 0.00024 0.00015 2.07565 R40 2.67292 0.00027 -0.00045 0.00135 0.00089 2.67381 R41 2.05842 0.00106 0.00129 0.00058 0.00188 2.06030 R42 2.71613 0.00552 0.00182 0.00112 0.00294 2.71906 R43 1.85542 -0.00024 -0.00070 0.00170 0.00100 1.85643 R44 1.83231 0.00032 0.00041 0.00018 0.00059 1.83291 R45 2.50890 -0.00121 0.00017 -0.00224 -0.00207 2.50683 R46 2.30642 -0.00070 0.00004 -0.00073 -0.00069 2.30573 R47 2.73669 -0.00044 0.00040 -0.00219 -0.00179 2.73490 R48 2.91162 0.00330 -0.00171 0.00587 0.00415 2.91577 R49 2.06794 -0.00042 -0.00030 -0.00079 -0.00110 2.06685 R50 2.69153 0.00021 0.00092 -0.00137 -0.00043 2.69110 R51 2.89306 -0.00323 0.00137 -0.00302 -0.00165 2.89140 R52 2.90397 -0.00053 0.00040 0.00011 0.00051 2.90448 R53 2.06217 0.00066 0.00105 0.00128 0.00233 2.06450 R54 2.73192 -0.00225 0.00042 -0.00586 -0.00543 2.72650 R55 2.63965 0.00069 -0.00066 0.00215 0.00149 2.64114 R56 2.90275 -0.00094 0.00043 -0.00148 -0.00106 2.90169 R57 2.07356 -0.00014 -0.00005 -0.00021 -0.00025 2.07331 R58 2.68354 0.00000 0.00039 -0.00114 -0.00074 2.68280 R59 2.96450 0.00164 0.00154 0.00034 0.00186 2.96636 R60 2.06419 0.00046 0.00012 0.00095 0.00107 2.06526 R61 2.69202 0.00187 -0.00081 0.00448 0.00367 2.69569 R62 2.05767 -0.00102 -0.00106 -0.00101 -0.00207 2.05560 R63 2.72697 -0.00109 -0.00091 -0.00199 -0.00291 2.72407 R64 1.83836 0.00015 0.00042 -0.00009 0.00034 1.83870 R65 1.83916 0.00023 0.00057 0.00012 0.00069 1.83986 R66 2.52327 -0.00099 0.00215 -0.00289 -0.00074 2.52253 R67 2.30769 -0.00093 -0.00027 0.00091 0.00064 2.30833 R68 2.74689 -0.00009 0.00068 -0.00157 -0.00089 2.74600 R69 2.05640 0.00038 -0.00068 0.00211 0.00143 2.05783 R70 2.05876 0.00001 0.00043 -0.00032 0.00010 2.05886 R71 2.06073 -0.00001 0.00010 0.00000 0.00010 2.06083 R72 2.89624 -0.00091 -0.00184 -0.00306 -0.00490 2.89134 R73 2.08157 0.00004 -0.00032 0.00041 0.00009 2.08165 R74 2.70013 -0.00028 0.00017 -0.00100 -0.00083 2.69930 R75 2.90583 0.00008 -0.00054 -0.00098 -0.00152 2.90431 R76 2.90866 0.00021 0.00012 0.00141 0.00153 2.91018 R77 2.06766 0.00014 -0.00003 0.00052 0.00049 2.06815 R78 2.69035 0.00005 0.00055 -0.00147 -0.00093 2.68942 R79 2.67140 -0.00002 0.00047 -0.00049 -0.00002 2.67138 R80 2.91916 -0.00017 -0.00018 0.00066 0.00048 2.91964 R81 2.06834 0.00009 0.00002 0.00005 0.00006 2.06840 R82 2.66252 0.00001 0.00040 -0.00068 -0.00028 2.66223 R83 2.90902 -0.00161 -0.00137 -0.00176 -0.00313 2.90590 R84 2.07227 0.00008 0.00021 -0.00018 0.00003 2.07230 R85 2.66960 0.00016 -0.00030 0.00070 0.00039 2.66999 R86 2.06731 0.00044 0.00060 0.00004 0.00064 2.06796 R87 1.83252 0.00009 0.00035 -0.00018 0.00017 1.83269 R88 1.83775 0.00008 0.00043 -0.00028 0.00016 1.83791 R89 1.84027 0.00014 0.00013 0.00036 0.00049 1.84076 R90 2.53053 0.00220 0.00172 0.00250 0.00422 2.53475 R91 2.29022 0.00071 -0.00016 0.00140 0.00124 2.29146 R92 2.71634 0.00105 0.00066 0.00093 0.00159 2.71793 R93 2.06122 0.00013 0.00008 0.00025 0.00033 2.06156 R94 2.06156 -0.00032 -0.00029 -0.00028 -0.00057 2.06099 R95 2.06660 -0.00028 -0.00006 -0.00051 -0.00056 2.06603 R96 2.06338 0.00017 -0.00023 0.00060 0.00037 2.06375 R97 2.06177 0.00016 0.00002 0.00045 0.00048 2.06225 R98 2.05792 -0.00014 0.00004 -0.00042 -0.00038 2.05753 A1 2.16889 -0.00154 -0.00060 -0.00190 -0.00247 2.16642 A2 2.19120 -0.00186 -0.00309 0.00520 0.00214 2.19333 A3 2.69122 0.00267 -0.00169 0.00184 0.00033 2.69156 A4 1.92027 0.00348 0.00356 -0.00360 -0.00012 1.92014 A5 0.73149 0.00299 0.00742 -0.01070 -0.00336 0.72813 A6 1.90556 0.00309 -0.00117 0.00731 0.00615 1.91171 A7 1.91611 -0.00056 0.00475 -0.00849 -0.00369 1.91242 A8 2.07716 -0.01382 -0.00656 0.00063 -0.00597 2.07119 A9 1.87658 -0.00409 0.00131 -0.00740 -0.00608 1.87050 A10 1.92115 0.00100 0.00301 0.00524 0.00828 1.92943 A11 1.75391 0.01553 -0.00047 0.00054 -0.00003 1.75389 A12 1.88450 0.00127 -0.00100 0.00381 0.00284 1.88734 A13 1.90850 0.00037 -0.00059 0.00052 -0.00008 1.90842 A14 1.97089 -0.00229 0.00061 -0.00922 -0.00863 1.96227 A15 1.87315 -0.00257 -0.00103 0.00402 0.00296 1.87611 A16 1.95265 0.00273 0.00443 -0.00428 0.00015 1.95280 A17 1.87153 0.00039 -0.00259 0.00583 0.00324 1.87476 A18 1.92146 0.00242 -0.00177 0.00002 -0.00169 1.91977 A19 1.87362 -0.00010 -0.00073 -0.00243 -0.00319 1.87044 A20 1.84105 -0.00092 0.00116 0.00517 0.00631 1.84736 A21 1.90928 0.00023 0.00062 -0.00126 -0.00065 1.90862 A22 1.97880 -0.00204 -0.00005 -0.00310 -0.00317 1.97563 A23 1.93591 0.00052 0.00068 0.00180 0.00249 1.93840 A24 2.10845 0.00191 0.00123 0.00034 0.00169 2.11014 A25 2.07358 -0.00085 -0.00124 0.00149 0.00022 2.07380 A26 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-0.30934 -0.00181 0.00359 -0.02633 -0.02271 -0.33205 D144 2.85845 -0.00074 -0.00816 0.03634 0.02817 2.88662 D145 1.40166 -0.00023 -0.00083 0.00600 0.00516 1.40682 D146 -0.68093 0.00002 -0.00010 0.00572 0.00561 -0.67531 D147 -2.80917 -0.00006 0.00054 0.00301 0.00353 -2.80564 D148 -0.65173 -0.00098 -0.00021 0.00451 0.00431 -0.64742 D149 -2.73431 -0.00073 0.00052 0.00424 0.00476 -2.72955 D150 1.42062 -0.00081 0.00116 0.00152 0.00268 1.42331 D151 -2.77304 0.00010 -0.00118 0.01010 0.00893 -2.76411 D152 1.42756 0.00035 -0.00045 0.00982 0.00938 1.43694 D153 -0.70069 0.00027 0.00019 0.00711 0.00730 -0.69339 D154 -0.35756 0.00024 -0.00047 -0.01442 -0.01490 -0.37246 D155 -2.46429 -0.00043 0.00025 -0.01842 -0.01815 -2.48244 D156 1.73168 0.00070 0.00110 -0.01428 -0.01317 1.71851 D157 -2.60235 -0.00027 0.00493 -0.01517 -0.01026 -2.61261 D158 -0.49630 0.00054 0.00481 -0.00823 -0.00343 -0.49973 D159 1.53193 -0.00021 0.00432 -0.01284 -0.00850 1.52343 D160 0.88429 0.00020 0.00010 0.01500 0.01509 0.89938 D161 2.96703 0.00013 -0.00254 0.01957 0.01702 2.98405 D162 -1.29971 -0.00073 -0.00243 0.01979 0.01734 -1.28237 D163 2.94979 0.00030 0.00024 0.01563 0.01586 2.96565 D164 -1.25066 0.00023 -0.00240 0.02020 0.01779 -1.23287 D165 0.76578 -0.00063 -0.00229 0.02041 0.01811 0.78389 D166 -1.23951 0.00021 -0.00099 0.01680 0.01581 -1.22370 D167 0.84322 0.00014 -0.00363 0.02137 0.01774 0.86096 D168 2.85967 -0.00073 -0.00352 0.02158 0.01806 2.87773 D169 0.86606 0.00007 -0.00155 -0.00033 -0.00186 0.86421 D170 3.00342 -0.00003 -0.00030 -0.00434 -0.00466 2.99876 D171 -1.21706 -0.00025 -0.00166 -0.00338 -0.00504 -1.22210 D172 -2.19380 -0.00021 0.00130 -0.02445 -0.02314 -2.21694 D173 -0.15086 0.00080 0.00091 -0.02404 -0.02312 -0.17398 D174 1.96409 0.00097 -0.00120 -0.02155 -0.02276 1.94133 D175 2.03646 -0.00063 0.00142 -0.02746 -0.02602 2.01043 D176 -2.20379 0.00038 0.00104 -0.02706 -0.02600 -2.22979 D177 -0.08883 0.00056 -0.00107 -0.02457 -0.02565 -0.11448 D178 -0.00900 -0.00032 0.00250 -0.03469 -0.03219 -0.04120 D179 2.03394 0.00069 0.00212 -0.03429 -0.03217 2.00177 D180 -2.13429 0.00087 0.00001 -0.03180 -0.03182 -2.16611 D181 1.66125 0.00079 0.00461 -0.01998 -0.01540 1.64584 D182 -0.53498 -0.00022 0.00407 -0.01368 -0.00957 -0.54455 D183 -2.60832 0.00025 0.00629 -0.02109 -0.01481 -2.62313 D184 2.23580 0.00059 0.00992 0.01794 0.02788 2.26367 D185 -1.95358 0.00088 0.00910 0.02030 0.02939 -1.92419 D186 0.14818 -0.00005 0.00903 0.01132 0.02036 0.16854 D187 -0.02401 0.00020 0.00202 0.00733 0.00939 -0.01462 D188 3.09124 -0.00092 0.01384 -0.05577 -0.04197 3.04927 D189 -0.90301 0.00010 0.00325 -0.01075 -0.00750 -0.91051 D190 1.24496 -0.00011 0.00348 -0.01263 -0.00915 1.23582 D191 -2.97328 -0.00013 0.00294 -0.01122 -0.00828 -2.98157 D192 -3.12094 -0.00070 -0.00261 -0.00296 -0.00558 -3.12652 D193 1.08553 0.00030 -0.00340 0.00419 0.00078 1.08631 D194 -1.03822 0.00017 -0.00088 -0.00005 -0.00095 -1.03917 D195 1.06947 -0.00067 -0.00186 -0.00387 -0.00573 1.06374 D196 -1.00724 0.00034 -0.00266 0.00328 0.00063 -1.00662 D197 -3.13100 0.00021 -0.00014 -0.00096 -0.00110 -3.13209 D198 -1.05078 -0.00084 -0.00210 -0.00777 -0.00987 -1.06065 D199 -3.12749 0.00016 -0.00290 -0.00062 -0.00351 -3.13100 D200 1.03194 0.00003 -0.00038 -0.00486 -0.00523 1.02671 D201 1.06009 -0.00023 0.00047 0.00146 0.00192 1.06201 D202 -1.01713 0.00011 0.00133 0.00480 0.00614 -1.01099 D203 -3.07988 -0.00099 -0.00080 -0.00103 -0.00184 -3.08171 D204 2.96577 0.00153 0.02083 0.04610 0.06690 3.03268 D205 -0.17308 -0.00049 -0.01536 0.04860 0.03325 -0.13983 D206 -1.24604 0.00090 0.01988 0.03879 0.05865 -1.18739 D207 1.89829 -0.00111 -0.01631 0.04129 0.02499 1.92329 D208 0.83399 0.00179 0.02062 0.04616 0.06678 0.90077 D209 -2.30486 -0.00022 -0.01557 0.04867 0.03313 -2.27173 D210 2.95256 -0.00010 -0.00102 0.00266 0.00164 2.95421 D211 0.89184 -0.00008 -0.00117 0.00345 0.00228 0.89412 D212 -1.12680 -0.00011 -0.00105 0.00260 0.00156 -1.12524 D213 0.92191 0.00016 -0.00040 0.00285 0.00245 0.92436 D214 -1.13881 0.00018 -0.00056 0.00364 0.00309 -1.13572 D215 3.12574 0.00015 -0.00043 0.00280 0.00237 3.12810 D216 -1.22263 0.00003 -0.00072 0.00353 0.00281 -1.21982 D217 2.99983 0.00005 -0.00088 0.00432 0.00345 3.00328 D218 0.98120 0.00002 -0.00075 0.00348 0.00272 0.98392 D219 -1.02429 -0.00020 0.00180 -0.00597 -0.00417 -1.02846 D220 -3.11471 -0.00003 0.00148 -0.00473 -0.00324 -3.11795 D221 1.06520 -0.00018 0.00165 -0.00629 -0.00464 1.06057 D222 -2.77976 -0.00022 0.00012 -0.00331 -0.00320 -2.78295 D223 -0.67997 -0.00006 0.00092 -0.00380 -0.00288 -0.68285 D224 1.35593 0.00006 0.00035 -0.00236 -0.00201 1.35393 D225 -0.87992 -0.00029 -0.00198 0.00447 0.00249 -0.87742 D226 1.17784 0.00016 -0.00197 0.01049 0.00852 1.18636 D227 -3.05905 0.00076 -0.00140 0.01548 0.01408 -3.04497 D228 1.17634 -0.00045 -0.00175 0.00291 0.00116 1.17750 D229 -3.04909 0.00000 -0.00173 0.00893 0.00719 -3.04190 D230 -1.00279 0.00059 -0.00117 0.01391 0.01275 -0.99004 D231 -3.05339 -0.00042 -0.00215 0.00432 0.00217 -3.05123 D232 -0.99564 0.00003 -0.00214 0.01033 0.00820 -0.98745 D233 1.05066 0.00063 -0.00157 0.01532 0.01375 1.06441 D234 -0.91599 0.00010 -0.00051 0.00079 0.00028 -0.91570 D235 1.26033 -0.00016 -0.00049 0.00037 -0.00012 1.26021 D236 -2.95049 0.00004 -0.00068 0.00127 0.00059 -2.94990 D237 -1.13805 -0.00066 0.00271 -0.00790 -0.00519 -1.14324 D238 0.92940 0.00016 0.00284 -0.00578 -0.00294 0.92646 D239 3.05071 0.00018 0.00113 0.00160 0.00271 3.05342 D240 3.08082 -0.00071 0.00175 -0.01112 -0.00936 3.07146 D241 -1.13491 0.00010 0.00189 -0.00899 -0.00711 -1.14202 D242 0.98640 0.00013 0.00017 -0.00161 -0.00146 0.98494 D243 1.04990 -0.00045 0.00255 -0.01307 -0.01050 1.03940 D244 3.11735 0.00036 0.00268 -0.01094 -0.00825 3.10910 D245 -1.04452 0.00039 0.00096 -0.00357 -0.00260 -1.04713 D246 1.41012 -0.00030 0.00134 -0.02173 -0.02039 1.38974 D247 -0.75178 -0.00019 0.00194 -0.01550 -0.01356 -0.76534 D248 -2.80185 -0.00004 0.00275 -0.01856 -0.01580 -2.81765 D249 0.11703 0.00000 -0.01342 0.01838 0.00491 0.12194 D250 -3.02724 0.00196 0.02202 0.01592 0.03800 -2.98924 D251 2.74293 0.00007 0.00118 0.00384 0.00502 2.74795 D252 -1.46400 -0.00012 0.00084 0.00301 0.00385 -1.46015 D253 0.67424 0.00022 0.00160 0.00480 0.00640 0.68064 Item Value Threshold Converged? Maximum Force 0.031093 0.000450 NO RMS Force 0.002913 0.000300 NO Maximum Displacement 0.427844 0.001800 NO RMS Displacement 0.074790 0.001200 NO Predicted change in Energy=-2.199168D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:12:13 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.320796 0.926369 1.174024 2 6 0 -5.406240 -0.859933 -0.167741 3 6 0 -6.521423 -0.551938 -1.167956 4 6 0 -7.822171 -0.299646 -0.374958 5 6 0 -7.566586 0.691138 0.733455 6 1 0 -6.688555 -1.425122 -1.804207 7 1 0 -8.554222 0.121280 -1.078062 8 1 0 -8.387383 1.255396 1.161206 9 1 0 -5.703629 -1.703322 0.463830 10 8 0 -5.208225 0.283074 0.707985 11 8 0 -4.111776 -1.040213 -0.645658 12 8 0 -6.200939 0.536021 -2.016703 13 1 0 -5.822693 1.252222 -1.479376 14 8 0 -8.243446 -1.578404 0.099953 15 1 0 -9.045810 -1.468548 0.634844 16 6 0 -5.925791 1.993686 2.147249 17 8 0 -6.964337 2.523263 2.778133 18 8 0 -4.763561 2.341264 2.300847 19 6 0 -6.674325 3.590080 3.714699 20 1 0 -7.638085 3.866496 4.138584 21 1 0 -5.995305 3.230271 4.490132 22 1 0 -6.222406 4.434865 3.190439 23 6 0 -2.647399 -0.392560 -2.398409 24 6 0 -1.321530 -1.471248 -0.690150 25 6 0 -1.585036 -2.713288 -1.561598 26 6 0 -3.086947 -2.794308 -1.970246 27 6 0 -3.740901 -1.395944 -1.976159 28 1 0 -2.142011 -0.769068 -3.293070 29 1 0 -1.355870 -3.597297 -0.948104 30 1 0 -3.086390 -3.165453 -3.004026 31 1 0 -4.591346 -1.367787 -2.657791 32 1 0 -1.885570 -1.582610 0.242485 33 8 0 -1.713867 -0.256186 -1.323636 34 8 0 0.032601 -1.357206 -0.264184 35 8 0 -0.822657 -2.689920 -2.752186 36 1 0 0.097667 -2.939588 -2.516101 37 8 0 -3.861946 -3.613448 -1.115621 38 1 0 -3.702483 -4.540477 -1.352177 39 6 0 -3.247455 0.972699 -2.713703 40 8 0 -3.480196 1.069149 -4.016117 41 8 0 -3.475013 1.852119 -1.899103 42 6 0 1.720100 0.290741 0.051845 43 6 0 3.737414 -1.058574 0.002978 44 6 0 3.439469 -1.102266 -1.504217 45 6 0 1.975457 -1.460853 -1.797262 46 6 0 0.972038 -0.553850 -1.000672 47 1 0 2.234650 1.110854 -0.456975 48 1 0 4.085214 -1.874919 -1.939825 49 1 0 1.827697 -1.306452 -2.869049 50 1 0 0.432479 0.110693 -1.671880 51 1 0 3.897436 -2.065361 0.395792 52 8 0 2.642741 -0.519617 0.772969 53 8 0 4.878527 -0.271322 0.180384 54 8 0 3.662506 0.162656 -2.108950 55 1 0 4.543483 0.453561 -1.815723 56 8 0 1.735439 -2.844387 -1.546021 57 1 0 1.396738 -2.907802 -0.635430 58 6 0 0.672760 0.931126 0.965125 59 8 0 0.376233 0.503837 2.194498 60 8 0 0.012897 1.848153 0.500643 61 6 0 0.963780 -0.634669 2.880170 62 1 0 0.904980 -1.524514 2.255229 63 1 0 1.996225 -0.426320 3.158849 64 1 0 0.348177 -0.750281 3.772892 65 6 0 7.175395 -0.686260 0.777211 66 6 0 7.576793 1.634904 1.123480 67 6 0 6.178769 1.868192 1.725737 68 6 0 5.620322 0.558325 2.325266 69 6 0 5.739829 -0.577078 1.295119 70 1 0 7.825218 -0.935283 1.631120 71 1 0 5.514956 2.182950 0.914367 72 1 0 6.219532 0.290061 3.203645 73 1 0 5.429063 -1.524746 1.745535 74 1 0 7.889137 2.504004 0.536235 75 8 0 7.590085 0.552541 0.199491 76 8 0 8.450727 1.412325 2.212084 77 1 0 9.362084 1.582407 1.927401 78 8 0 6.213387 2.934304 2.646012 79 1 0 6.930541 2.736936 3.272628 80 8 0 4.288831 0.694508 2.777886 81 1 0 3.714450 0.634658 1.993442 82 6 0 7.302608 -1.808886 -0.264699 83 8 0 8.455767 -1.979333 -0.928283 84 8 0 6.380965 -2.568263 -0.475152 85 6 0 9.673121 -1.267937 -0.644414 86 1 0 10.467704 -1.899424 -1.044399 87 1 0 9.672728 -0.298019 -1.143138 88 1 0 9.825008 -1.132176 0.429737 89 6 0 -4.147837 2.265210 -4.483250 90 1 0 -5.194360 2.237805 -4.172285 91 1 0 -3.652700 3.152530 -4.085224 92 1 0 -4.070866 2.229461 -5.568738 93 19 0 -2.664731 1.620118 0.741978 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1042677 0.0230514 0.0208265 Leave Link 202 at Thu Oct 23 05:12:13 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8781.8032075611 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:12:13 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.68D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 775 775 776 777 788 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:12:16 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:12:16 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.011302 0.013999 0.006761 Rot= 0.999999 -0.000789 -0.000668 -0.000149 Ang= -0.12 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87122658838 Leave Link 401 at Thu Oct 23 05:12:34 2014, MaxMem= 1048576000 cpu: 142.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07217850081 DIIS: error= 1.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07217850081 IErMin= 1 ErrMin= 1.98D-03 ErrMax= 1.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-02 BMatP= 1.11D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.98D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 GapD= 0.904 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.08D-04 MaxDP=1.61D-02 OVMax= 1.75D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.08D-04 CP: 1.00D+00 E= -3496.09125392147 Delta-E= -0.019075420665 Rises=F Damp=F DIIS: error= 4.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09125392147 IErMin= 2 ErrMin= 4.35D-04 ErrMax= 4.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-04 BMatP= 1.11D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.35D-03 Coeff-Com: -0.226D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.225D-01 0.102D+01 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=5.53D-05 MaxDP=8.90D-03 DE=-1.91D-02 OVMax= 9.18D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.49D-05 CP: 1.00D+00 1.03D+00 E= -3496.09072575775 Delta-E= 0.000528163728 Rises=F Damp=F DIIS: error= 9.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09125392147 IErMin= 2 ErrMin= 4.35D-04 ErrMax= 9.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-03 BMatP= 3.94D-04 IDIUse=3 WtCom= 2.46D-01 WtEn= 7.54D-01 Coeff-Com: -0.461D-01 0.686D+00 0.360D+00 Coeff-En: 0.000D+00 0.693D+00 0.307D+00 Coeff: -0.113D-01 0.691D+00 0.320D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=3.21D-05 MaxDP=6.59D-03 DE= 5.28D-04 OVMax= 9.07D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 1.06D+00 4.65D-01 E= -3496.09166065285 Delta-E= -0.000934895108 Rises=F Damp=F DIIS: error= 7.01D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09166065285 IErMin= 4 ErrMin= 7.01D-05 ErrMax= 7.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 3.94D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-01 0.252D+00 0.132D+00 0.637D+00 Coeff: -0.209D-01 0.252D+00 0.132D+00 0.637D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=6.56D-06 MaxDP=7.98D-04 DE=-9.35D-04 OVMax= 9.13D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.14D-06 CP: 1.00D+00 1.06D+00 4.34D-01 7.31D-01 E= -3496.09166949229 Delta-E= -0.000008839437 Rises=F Damp=F DIIS: error= 4.47D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09166949229 IErMin= 5 ErrMin= 4.47D-05 ErrMax= 4.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-06 BMatP= 1.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-02 0.640D-01 0.330D-01 0.381D+00 0.528D+00 Coeff: -0.652D-02 0.640D-01 0.330D-01 0.381D+00 0.528D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=3.14D-04 DE=-8.84D-06 OVMax= 4.19D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 1.00D+00 1.06D+00 4.42D-01 8.28D-01 7.02D-01 E= -3496.09167326049 Delta-E= -0.000003768197 Rises=F Damp=F DIIS: error= 8.64D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09167326049 IErMin= 6 ErrMin= 8.64D-06 ErrMax= 8.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 5.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-02 0.839D-02 0.461D-02 0.138D+00 0.275D+00 0.575D+00 Coeff: -0.135D-02 0.839D-02 0.461D-02 0.138D+00 0.275D+00 0.575D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=8.06D-07 MaxDP=5.16D-05 DE=-3.77D-06 OVMax= 1.60D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.60D-07 CP: 1.00D+00 1.07D+00 4.45D-01 8.40D-01 7.31D-01 CP: 6.54D-01 E= -3496.09167351523 Delta-E= -0.000000254740 Rises=F Damp=F DIIS: error= 3.36D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09167351523 IErMin= 7 ErrMin= 3.36D-06 ErrMax= 3.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-08 BMatP= 3.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-03-0.457D-02-0.195D-02 0.237D-01 0.806D-01 0.318D+00 Coeff-Com: 0.584D+00 Coeff: 0.141D-03-0.457D-02-0.195D-02 0.237D-01 0.806D-01 0.318D+00 Coeff: 0.584D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=2.66D-05 DE=-2.55D-07 OVMax= 8.78D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.00D-07 CP: 1.00D+00 1.07D+00 4.45D-01 8.43D-01 7.42D-01 CP: 7.41D-01 6.77D-01 E= -3496.09167355123 Delta-E= -0.000000036000 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09167355123 IErMin= 8 ErrMin= 1.92D-06 ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-09 BMatP= 4.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-03-0.391D-02-0.174D-02 0.125D-02 0.242D-01 0.148D+00 Coeff-Com: 0.376D+00 0.456D+00 Coeff: 0.232D-03-0.391D-02-0.174D-02 0.125D-02 0.242D-01 0.148D+00 Coeff: 0.376D+00 0.456D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=1.19D-05 DE=-3.60D-08 OVMax= 3.87D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.85D-08 CP: 1.00D+00 1.07D+00 4.45D-01 8.43D-01 7.46D-01 CP: 7.44D-01 7.42D-01 6.10D-01 E= -3496.09167355951 Delta-E= -0.000000008282 Rises=F Damp=F DIIS: error= 4.67D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09167355951 IErMin= 9 ErrMin= 4.67D-07 ErrMax= 4.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-10 BMatP= 9.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.993D-04-0.136D-02-0.614D-03-0.287D-02 0.529D-03 0.305D-01 Coeff-Com: 0.112D+00 0.247D+00 0.615D+00 Coeff: 0.993D-04-0.136D-02-0.614D-03-0.287D-02 0.529D-03 0.305D-01 Coeff: 0.112D+00 0.247D+00 0.615D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=3.93D-08 MaxDP=3.84D-06 DE=-8.28D-09 OVMax= 7.87D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.96D-08 CP: 1.00D+00 1.07D+00 4.45D-01 8.43D-01 7.47D-01 CP: 7.48D-01 7.51D-01 6.85D-01 7.79D-01 E= -3496.09167356062 Delta-E= -0.000000001110 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09167356062 IErMin=10 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 7.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-04-0.165D-03-0.796D-04-0.183D-02-0.346D-02-0.528D-02 Coeff-Com: 0.590D-02 0.718D-01 0.360D+00 0.573D+00 Coeff: 0.208D-04-0.165D-03-0.796D-04-0.183D-02-0.346D-02-0.528D-02 Coeff: 0.590D-02 0.718D-01 0.360D+00 0.573D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=1.97D-06 DE=-1.11D-09 OVMax= 3.46D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.93D-09 CP: 1.00D+00 1.07D+00 4.45D-01 8.44D-01 7.47D-01 CP: 7.49D-01 7.57D-01 7.04D-01 8.57D-01 7.28D-01 E= -3496.09167356002 Delta-E= 0.000000000602 Rises=F Damp=F DIIS: error= 9.29D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.09167356062 IErMin=11 ErrMin= 9.29D-08 ErrMax= 9.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-07 0.758D-04 0.316D-04-0.731D-03-0.213D-02-0.697D-02 Coeff-Com: -0.104D-01 0.119D-01 0.140D+00 0.344D+00 0.525D+00 Coeff: -0.527D-07 0.758D-04 0.316D-04-0.731D-03-0.213D-02-0.697D-02 Coeff: -0.104D-01 0.119D-01 0.140D+00 0.344D+00 0.525D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=5.58D-09 MaxDP=7.67D-07 DE= 6.02D-10 OVMax= 1.38D-06 SCF Done: E(RB3LYP) = -3496.09167356 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0075 KE= 3.470104736496D+03 PE=-2.573695954636D+04 EE= 9.988959928747D+03 Leave Link 502 at Thu Oct 23 05:17:18 2014, MaxMem= 1048576000 cpu: 2253.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:17:18 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:17:18 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:18:31 2014, MaxMem= 1048576000 cpu: 583.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.94339807D+00 5.66782372D-01 6.22827166D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032305 -0.000537516 0.000840502 2 6 -0.000080589 0.000991198 0.001565500 3 6 -0.000376318 -0.000847289 0.000200476 4 6 0.000842771 -0.000396962 -0.000505409 5 6 -0.000278726 0.000686132 0.000329323 6 1 -0.000058315 0.000289811 -0.000437083 7 1 0.000077696 -0.000136061 -0.000149256 8 1 -0.000140709 -0.000141100 0.000126349 9 1 0.000000033 -0.000900466 -0.000662034 10 8 -0.001057697 0.002541972 -0.001508228 11 8 0.002892338 -0.000896757 0.000497702 12 8 0.000344157 -0.000401153 -0.000711317 13 1 0.000541479 -0.000195318 -0.000629876 14 8 0.000216340 0.000243388 0.000282659 15 1 0.000027134 0.000112888 -0.000074784 16 6 0.001813219 -0.001982699 -0.002798400 17 8 -0.001725349 0.001457989 0.002580210 18 8 -0.001237776 0.000616076 0.001154150 19 6 0.000055397 -0.000458096 -0.000672605 20 1 -0.000056946 -0.000039507 -0.000036222 21 1 -0.000013969 0.000033760 0.000070127 22 1 0.000004477 0.000042932 0.000007054 23 6 -0.002074166 -0.000884252 -0.001538484 24 6 -0.000115107 -0.000974182 -0.000016311 25 6 -0.000945706 0.000093282 -0.000314947 26 6 -0.000779227 0.000374902 0.000264642 27 6 -0.001440229 -0.001660227 0.000818801 28 1 -0.000366849 0.000351203 0.000079853 29 1 0.000340450 0.000391114 -0.000000072 30 1 -0.000091206 -0.000182196 0.000086900 31 1 -0.000560077 0.000309180 -0.000326321 32 1 0.000071297 -0.000075060 0.000219061 33 8 -0.000856321 0.000922017 0.000028834 34 8 -0.000530440 -0.000341118 0.000259975 35 8 0.003063443 -0.001020568 0.000550518 36 1 -0.000154705 0.000370405 0.000136094 37 8 -0.000466692 0.000558713 0.000070315 38 1 0.000169617 0.000140455 0.000127441 39 6 0.006370635 0.003295731 0.001377849 40 8 -0.001850458 -0.000958937 -0.000885074 41 8 -0.000744089 -0.001037134 0.002633021 42 6 -0.000445502 0.000316003 0.000204208 43 6 -0.000866322 0.000036589 0.000122090 44 6 -0.000137944 -0.000113719 0.000176828 45 6 0.000635306 0.001465212 0.000194637 46 6 0.000674833 0.000534499 -0.001392024 47 1 0.000035160 -0.000317933 -0.000166017 48 1 -0.000029568 0.000148856 -0.000154133 49 1 -0.000559998 -0.000437784 0.000080760 50 1 0.000701023 0.000278018 0.000087127 51 1 0.000171588 0.000232291 -0.000058335 52 8 0.000150757 -0.000983619 -0.002095752 53 8 0.000013864 0.000686717 -0.000371298 54 8 0.000396211 0.000143119 -0.000150256 55 1 0.000071681 0.000095321 0.000027022 56 8 -0.001241805 -0.000692502 -0.000223045 57 1 -0.000553177 -0.000594575 -0.000595780 58 6 -0.001534008 -0.001229213 0.000392163 59 8 0.000451238 0.000714529 -0.000805215 60 8 -0.000231327 0.000037087 0.000720750 61 6 0.000036809 0.000000175 0.000643096 62 1 -0.000258434 0.000137378 0.000260661 63 1 -0.000227879 0.000196231 0.000075724 64 1 -0.000204923 0.000117306 -0.000076346 65 6 0.000145407 -0.000417182 0.000577685 66 6 -0.000002425 0.000087447 0.000313422 67 6 0.000112930 -0.000424361 0.000071781 68 6 0.000486060 0.000358156 -0.000287118 69 6 -0.000085839 0.000090295 0.000203650 70 1 0.000134992 0.000267730 -0.000063303 71 1 0.000009274 0.000103184 0.000036422 72 1 -0.000201047 0.000286939 0.000233822 73 1 0.000250956 -0.000133825 0.000167119 74 1 0.000034183 -0.000087552 -0.000060735 75 8 0.001656265 -0.001186340 -0.000974679 76 8 -0.000188971 0.000367970 0.000181063 77 1 0.000005938 -0.000159840 -0.000159530 78 8 0.000065885 0.000144715 0.000057915 79 1 -0.000061232 0.000009833 -0.000012371 80 8 0.000694394 0.000292634 0.001052110 81 1 0.000098648 -0.000122251 0.000567517 82 6 -0.000395297 0.000535685 -0.000542994 83 8 -0.000642560 -0.000657528 0.000298125 84 8 0.001368775 -0.000622996 -0.000638831 85 6 -0.001195458 0.000510418 0.000385006 86 1 -0.000065403 0.000255970 0.000013920 87 1 -0.000292164 0.000425620 -0.000173520 88 1 -0.000240365 -0.000052215 0.000411969 89 6 -0.000116161 -0.000235974 -0.000156955 90 1 -0.000128305 0.000166223 0.000531668 91 1 -0.000186304 -0.000009927 0.000093048 92 1 -0.000021268 -0.000057434 -0.000045223 93 19 0.000850382 -0.000261929 -0.002018777 ------------------------------------------------------------------- Cartesian Forces: Max 0.006370635 RMS 0.000852956 Leave Link 716 at Thu Oct 23 05:18:32 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008198885 RMS 0.001144445 Search for a local minimum. Step number 33 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11444D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 32 33 DE= -5.99D-04 DEPred=-2.20D-03 R= 2.73D-01 Trust test= 2.73D-01 RLast= 3.06D-01 DXMaxT set to 1.35D+00 ITU= 0 0 0 1 1 0 1 -1 1 0 1 0 1 1 0 -1 1 1 1 1 ITU= 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00309 0.00334 0.00364 0.00399 Eigenvalues --- 0.00477 0.00524 0.00540 0.00574 0.00625 Eigenvalues --- 0.00704 0.00876 0.01015 0.01230 0.01261 Eigenvalues --- 0.01348 0.01364 0.01402 0.01487 0.01498 Eigenvalues --- 0.01541 0.01555 0.01559 0.01562 0.01580 Eigenvalues --- 0.01614 0.01645 0.01667 0.01688 0.01705 Eigenvalues --- 0.01733 0.01829 0.01839 0.01945 0.02201 Eigenvalues --- 0.02227 0.02274 0.02405 0.02473 0.02531 Eigenvalues --- 0.02723 0.02856 0.02870 0.03091 0.03170 Eigenvalues --- 0.03263 0.03303 0.03706 0.03732 0.04028 Eigenvalues --- 0.04132 0.04289 0.04362 0.04456 0.04572 Eigenvalues --- 0.04659 0.04702 0.04761 0.04843 0.04860 Eigenvalues --- 0.04906 0.04963 0.05049 0.05132 0.05196 Eigenvalues --- 0.05256 0.05330 0.05392 0.05414 0.05505 Eigenvalues --- 0.05543 0.05651 0.05760 0.05875 0.06255 Eigenvalues --- 0.06262 0.06435 0.06552 0.06664 0.06758 Eigenvalues --- 0.06779 0.06845 0.06857 0.07063 0.07109 Eigenvalues --- 0.07165 0.07199 0.07268 0.07335 0.07428 Eigenvalues --- 0.07522 0.07702 0.07894 0.08489 0.08691 Eigenvalues --- 0.08917 0.09185 0.09349 0.10065 0.10163 Eigenvalues --- 0.10312 0.10337 0.10356 0.10447 0.10551 Eigenvalues --- 0.10774 0.10816 0.10853 0.10951 0.11120 Eigenvalues --- 0.11371 0.11415 0.12340 0.12562 0.13211 Eigenvalues --- 0.13489 0.14183 0.14430 0.14771 0.15184 Eigenvalues --- 0.15860 0.15909 0.15936 0.15955 0.15961 Eigenvalues --- 0.15984 0.15989 0.15991 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16009 Eigenvalues --- 0.16012 0.16025 0.16027 0.16048 0.16097 Eigenvalues --- 0.16304 0.16771 0.17074 0.17254 0.17583 Eigenvalues --- 0.17681 0.17889 0.18084 0.18194 0.19027 Eigenvalues --- 0.19434 0.19636 0.19867 0.19973 0.20097 Eigenvalues --- 0.20412 0.20726 0.21156 0.21419 0.22669 Eigenvalues --- 0.23690 0.23958 0.24183 0.24315 0.24799 Eigenvalues --- 0.24887 0.24940 0.24993 0.25049 0.25218 Eigenvalues --- 0.25405 0.25452 0.25580 0.25962 0.26019 Eigenvalues --- 0.26178 0.26352 0.26548 0.26727 0.26796 Eigenvalues --- 0.27263 0.27765 0.28168 0.28303 0.28467 Eigenvalues --- 0.29215 0.29887 0.30276 0.30838 0.31002 Eigenvalues --- 0.31353 0.31376 0.31457 0.31493 0.31639 Eigenvalues --- 0.31700 0.31749 0.31764 0.31780 0.31886 Eigenvalues --- 0.31928 0.31935 0.31950 0.32023 0.32157 Eigenvalues --- 0.32188 0.32427 0.32943 0.33936 0.34025 Eigenvalues --- 0.34049 0.34059 0.34111 0.34191 0.34200 Eigenvalues --- 0.34230 0.34237 0.34250 0.34316 0.34377 Eigenvalues --- 0.34387 0.34672 0.37222 0.38599 0.39160 Eigenvalues --- 0.39521 0.39925 0.40654 0.40802 0.41361 Eigenvalues --- 0.41500 0.41925 0.42584 0.43006 0.43184 Eigenvalues --- 0.43699 0.43722 0.43915 0.44041 0.44087 Eigenvalues --- 0.44272 0.44458 0.44842 0.45565 0.45717 Eigenvalues --- 0.45790 0.46045 0.46535 0.48289 0.49114 Eigenvalues --- 0.50025 0.51638 0.52112 0.54311 0.54735 Eigenvalues --- 0.55325 0.56196 0.56763 0.57556 0.57636 Eigenvalues --- 0.57730 0.58059 0.58180 0.58254 0.58338 Eigenvalues --- 0.64921 0.68044 0.75751 0.90362 0.94826 Eigenvalues --- 0.96534 0.99055 4.21246 RFO step: Lambda=-1.33634474D-03 EMin= 2.06833190D-03 Quartic linear search produced a step of -0.42183. Iteration 1 RMS(Cart)= 0.09322051 RMS(Int)= 0.00134821 Iteration 2 RMS(Cart)= 0.00407873 RMS(Int)= 0.00009568 Iteration 3 RMS(Cart)= 0.00000711 RMS(Int)= 0.00009566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009566 ITry= 1 IFail=0 DXMaxC= 5.52D-01 DCOld= 1.00D+10 DXMaxT= 1.35D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53634 -0.00044 -0.00003 -0.00028 -0.00031 2.53603 R2 2.58336 -0.00105 -0.00143 0.00039 -0.00104 2.58232 R3 2.82977 -0.00086 -0.00155 0.00047 -0.00108 2.82869 R4 7.07948 -0.00057 -0.00222 0.01174 0.00952 7.08900 R5 2.89006 -0.00012 0.00109 -0.00162 -0.00053 2.88953 R6 2.06891 0.00031 0.00058 0.00022 0.00080 2.06971 R7 2.74666 -0.00038 0.00110 -0.00241 -0.00132 2.74534 R8 2.62974 -0.00075 -0.00155 0.00329 0.00174 2.63148 R9 2.91805 0.00019 0.00005 -0.00012 -0.00008 2.91797 R10 2.06595 0.00003 0.00024 0.00015 0.00038 2.06633 R11 2.67697 0.00055 -0.00092 0.00224 0.00132 2.67830 R12 2.85064 0.00063 -0.00030 0.00071 0.00041 2.85105 R13 2.07649 -0.00001 0.00013 0.00013 0.00026 2.07675 R14 2.69790 -0.00032 -0.00047 0.00034 -0.00012 2.69778 R15 2.04847 0.00008 0.00007 0.00009 0.00016 2.04864 R16 2.69531 -0.00312 -0.00245 0.00240 -0.00004 2.69527 R17 1.83677 -0.00028 0.00042 -0.00086 -0.00044 1.83632 R18 1.83407 -0.00005 -0.00013 -0.00018 -0.00031 1.83376 R19 2.50490 0.00270 0.00077 0.00135 0.00211 2.50701 R20 2.31071 -0.00002 0.00194 -0.00555 -0.00362 2.30709 R21 6.74737 0.00046 -0.00206 0.01036 0.00831 6.75568 R22 2.73806 -0.00072 -0.00042 -0.00096 -0.00138 2.73668 R23 5.12503 0.00149 -0.00114 0.01139 0.01024 5.13527 R24 2.05704 0.00003 0.00002 0.00014 0.00016 2.05720 R25 2.06303 0.00003 -0.00006 0.00018 0.00011 2.06314 R26 2.06382 0.00003 -0.00009 0.00009 0.00000 2.06382 R27 2.91583 -0.00008 -0.00137 0.00482 0.00344 2.91927 R28 2.06801 -0.00036 -0.00017 -0.00009 -0.00026 2.06776 R29 2.70252 -0.00124 -0.00132 0.00289 0.00158 2.70410 R30 2.88046 -0.00100 -0.00154 0.00099 -0.00055 2.87991 R31 2.91013 -0.00084 -0.00097 0.00066 -0.00031 2.90981 R32 2.07039 0.00016 0.00101 -0.00138 -0.00038 2.07002 R33 2.69351 -0.00011 -0.00130 0.00018 -0.00111 2.69240 R34 2.69120 -0.00203 -0.00043 0.00204 0.00161 2.69281 R35 2.94536 0.00099 0.00092 -0.00207 -0.00116 2.94421 R36 2.07901 -0.00024 -0.00010 0.00052 0.00042 2.07943 R37 2.67199 0.00098 0.00383 -0.00646 -0.00263 2.66936 R38 2.91723 -0.00030 -0.00246 0.00350 0.00103 2.91826 R39 2.07565 -0.00002 -0.00006 0.00043 0.00037 2.07602 R40 2.67381 -0.00012 -0.00038 0.00091 0.00053 2.67434 R41 2.06030 0.00065 -0.00079 0.00190 0.00111 2.06141 R42 2.71906 0.00027 -0.00124 0.00291 0.00167 2.72073 R43 1.85643 -0.00021 -0.00042 0.00170 0.00128 1.85771 R44 1.83291 -0.00014 -0.00025 -0.00011 -0.00036 1.83255 R45 2.50683 0.00078 0.00088 -0.00118 -0.00031 2.50652 R46 2.30573 0.00115 0.00029 0.00035 0.00064 2.30636 R47 2.73490 -0.00004 0.00075 -0.00136 -0.00060 2.73430 R48 2.91577 -0.00103 -0.00175 0.00212 0.00037 2.91615 R49 2.06685 -0.00014 0.00046 -0.00055 -0.00009 2.06676 R50 2.69110 0.00076 0.00018 0.00041 0.00058 2.69168 R51 2.89140 0.00206 0.00070 0.00127 0.00197 2.89337 R52 2.90448 0.00047 -0.00021 0.00036 0.00015 2.90463 R53 2.06450 -0.00021 -0.00098 0.00159 0.00061 2.06511 R54 2.72650 0.00039 0.00229 -0.00398 -0.00170 2.72480 R55 2.64114 0.00187 -0.00063 0.00338 0.00275 2.64389 R56 2.90169 0.00047 0.00045 -0.00079 -0.00035 2.90134 R57 2.07331 -0.00006 0.00011 0.00009 0.00020 2.07351 R58 2.68280 0.00034 0.00031 -0.00011 0.00020 2.68300 R59 2.96636 -0.00137 -0.00079 -0.00077 -0.00154 2.96482 R60 2.06526 -0.00007 -0.00045 0.00074 0.00029 2.06554 R61 2.69569 0.00141 -0.00155 0.00561 0.00406 2.69975 R62 2.05560 -0.00023 0.00087 -0.00129 -0.00041 2.05519 R63 2.72407 0.00232 0.00123 0.00035 0.00158 2.72564 R64 1.83870 0.00010 -0.00014 0.00006 -0.00008 1.83862 R65 1.83986 -0.00033 -0.00029 0.00018 -0.00011 1.83974 R66 2.52253 -0.00024 0.00031 -0.00191 -0.00160 2.52093 R67 2.30833 -0.00012 -0.00027 0.00042 0.00014 2.30847 R68 2.74600 -0.00019 0.00038 -0.00109 -0.00072 2.74528 R69 2.05783 -0.00025 -0.00060 0.00106 0.00045 2.05829 R70 2.05886 -0.00016 -0.00004 -0.00029 -0.00033 2.05853 R71 2.06083 0.00004 -0.00004 -0.00002 -0.00007 2.06076 R72 2.89134 0.00061 0.00207 -0.00222 -0.00015 2.89119 R73 2.08165 -0.00003 -0.00004 0.00041 0.00037 2.08203 R74 2.69930 -0.00048 0.00035 -0.00068 -0.00033 2.69898 R75 2.90431 -0.00024 0.00064 -0.00103 -0.00039 2.90392 R76 2.91018 -0.00013 -0.00064 0.00141 0.00077 2.91095 R77 2.06815 -0.00003 -0.00021 0.00060 0.00039 2.06854 R78 2.68942 0.00013 0.00039 -0.00037 0.00003 2.68945 R79 2.67138 -0.00013 0.00001 -0.00024 -0.00023 2.67115 R80 2.91964 0.00017 -0.00020 0.00015 -0.00006 2.91958 R81 2.06840 0.00000 -0.00003 0.00033 0.00030 2.06870 R82 2.66223 0.00015 0.00012 -0.00014 -0.00002 2.66221 R83 2.90590 0.00174 0.00132 -0.00131 0.00001 2.90591 R84 2.07230 0.00001 -0.00001 0.00025 0.00024 2.07254 R85 2.66999 -0.00021 -0.00017 0.00007 -0.00010 2.66989 R86 2.06796 0.00011 -0.00027 0.00087 0.00060 2.06856 R87 1.83269 0.00002 -0.00007 -0.00019 -0.00026 1.83243 R88 1.83791 -0.00006 -0.00007 -0.00030 -0.00037 1.83754 R89 1.84076 -0.00051 -0.00021 -0.00010 -0.00030 1.84046 R90 2.53475 -0.00262 -0.00178 0.00085 -0.00093 2.53382 R91 2.29146 -0.00054 -0.00052 0.00051 -0.00001 2.29144 R92 2.71793 -0.00083 -0.00067 0.00013 -0.00054 2.71739 R93 2.06156 -0.00020 -0.00014 0.00008 -0.00006 2.06149 R94 2.06099 0.00046 0.00024 0.00019 0.00043 2.06142 R95 2.06603 0.00037 0.00024 -0.00020 0.00004 2.06607 R96 2.06375 0.00027 -0.00016 0.00058 0.00042 2.06417 R97 2.06225 -0.00006 -0.00020 0.00032 0.00012 2.06236 R98 2.05753 0.00005 0.00016 -0.00023 -0.00007 2.05746 A1 2.16642 0.00025 0.00104 0.00038 0.00143 2.16785 A2 2.19333 0.00048 -0.00090 0.00335 0.00244 2.19577 A3 2.69156 -0.00138 -0.00014 0.00125 0.00109 2.69265 A4 1.92014 -0.00076 0.00005 -0.00424 -0.00420 1.91595 A5 0.72813 -0.00072 0.00142 -0.00816 -0.00674 0.72140 A6 1.91171 -0.00089 -0.00259 0.00354 0.00095 1.91266 A7 1.91242 -0.00064 0.00156 -0.00547 -0.00390 1.90852 A8 2.07119 -0.00083 0.00252 -0.00485 -0.00233 2.06886 A9 1.87050 0.00196 0.00256 0.00268 0.00524 1.87574 A10 1.92943 0.00041 -0.00349 0.00308 -0.00042 1.92901 A11 1.75389 0.00041 0.00001 0.00117 0.00119 1.75507 A12 1.88734 -0.00086 -0.00120 0.00153 0.00033 1.88767 A13 1.90842 0.00018 0.00003 0.00116 0.00120 1.90962 A14 1.96227 0.00023 0.00364 -0.00497 -0.00133 1.96094 A15 1.87611 0.00014 -0.00125 0.00186 0.00061 1.87672 A16 1.95280 0.00117 -0.00006 -0.00077 -0.00083 1.95197 A17 1.87476 -0.00085 -0.00137 0.00151 0.00015 1.87491 A18 1.91977 0.00072 0.00071 0.00035 0.00106 1.92083 A19 1.87044 -0.00026 0.00134 -0.00143 -0.00008 1.87035 A20 1.84736 -0.00014 -0.00266 0.00279 0.00013 1.84749 A21 1.90862 -0.00018 0.00028 0.00025 0.00053 1.90915 A22 1.97563 -0.00032 0.00134 -0.00355 -0.00222 1.97342 A23 1.93840 0.00020 -0.00105 0.00174 0.00069 1.93908 A24 2.11014 -0.00108 -0.00071 -0.00232 -0.00304 2.10710 A25 2.07380 0.00063 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0.00439 -0.02295 -0.01857 -1.44396 D108 0.57235 -0.00087 -0.00134 -0.01724 -0.01860 0.55375 D109 2.69414 0.00070 0.00217 -0.01975 -0.01760 2.67653 D110 2.85316 0.00137 0.00039 -0.02086 -0.02047 2.83269 D111 -1.43229 -0.00128 -0.00534 -0.01515 -0.02050 -1.45279 D112 0.68950 0.00028 -0.00183 -0.01766 -0.01950 0.66999 D113 0.74992 0.00142 -0.00009 -0.01861 -0.01869 0.73122 D114 2.74765 -0.00123 -0.00582 -0.01289 -0.01872 2.72893 D115 -1.41375 0.00033 -0.00231 -0.01541 -0.01773 -1.43147 D116 -1.37286 -0.00016 -0.00514 0.00963 0.00446 -1.36840 D117 2.75981 0.00024 -0.00191 0.00568 0.00382 2.76363 D118 0.70487 0.00028 -0.00005 0.00280 0.00274 0.70761 D119 2.33053 0.00111 -0.01152 -0.00847 -0.02000 2.31053 D120 -1.85884 0.00213 -0.01236 -0.00405 -0.01640 -1.87524 D121 0.28092 0.00162 -0.01298 -0.00325 -0.01622 0.26470 D122 3.06046 -0.00188 -0.01603 -0.04888 -0.06484 2.99562 D123 -0.08813 0.00074 0.01869 0.02011 0.03874 -0.04938 D124 -1.25071 0.00049 0.00471 0.00512 0.00982 -1.24088 D125 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D143 -0.33205 0.00068 0.00958 -0.00137 0.00820 -0.32385 D144 2.88662 0.00023 -0.01188 0.03662 0.02475 2.91137 D145 1.40682 -0.00002 -0.00218 0.00574 0.00357 1.41038 D146 -0.67531 0.00012 -0.00237 0.00464 0.00228 -0.67303 D147 -2.80564 0.00038 -0.00149 0.00655 0.00506 -2.80058 D148 -0.64742 0.00025 -0.00182 0.00614 0.00433 -0.64309 D149 -2.72955 0.00039 -0.00201 0.00505 0.00304 -2.72651 D150 1.42331 0.00065 -0.00113 0.00695 0.00583 1.42913 D151 -2.76411 -0.00100 -0.00377 0.00303 -0.00073 -2.76484 D152 1.43694 -0.00087 -0.00396 0.00194 -0.00202 1.43493 D153 -0.69339 -0.00060 -0.00308 0.00385 0.00077 -0.69262 D154 -0.37246 -0.00023 0.00628 -0.00367 0.00262 -0.36984 D155 -2.48244 0.00020 0.00766 -0.00394 0.00372 -2.47871 D156 1.71851 -0.00070 0.00556 -0.00099 0.00458 1.72308 D157 -2.61261 0.00153 0.00433 0.02640 0.03073 -2.58188 D158 -0.49973 0.00053 0.00145 0.02548 0.02693 -0.47280 D159 1.52343 0.00178 0.00358 0.02351 0.02708 1.55052 D160 0.89938 0.00000 -0.00636 -0.00405 -0.01041 0.88897 D161 2.98405 -0.00001 -0.00718 -0.00094 -0.00811 2.97593 D162 -1.28237 -0.00014 -0.00731 -0.00186 -0.00916 -1.29154 D163 2.96565 0.00009 -0.00669 -0.00192 -0.00861 2.95704 D164 -1.23287 0.00008 -0.00750 0.00119 -0.00632 -1.23919 D165 0.78389 -0.00006 -0.00764 0.00027 -0.00737 0.77653 D166 -1.22370 -0.00001 -0.00667 -0.00465 -0.01131 -1.23501 D167 0.86096 -0.00002 -0.00748 -0.00154 -0.00902 0.85195 D168 2.87773 -0.00015 -0.00762 -0.00246 -0.01007 2.86766 D169 0.86421 -0.00025 0.00078 -0.00684 -0.00606 0.85815 D170 2.99876 0.00021 0.00197 -0.00521 -0.00323 2.99552 D171 -1.22210 -0.00003 0.00213 -0.00687 -0.00474 -1.22684 D172 -2.21694 0.00040 0.00976 -0.00282 0.00694 -2.21001 D173 -0.17398 -0.00008 0.00975 -0.00260 0.00715 -0.16684 D174 1.94133 -0.00006 0.00960 -0.00257 0.00703 1.94837 D175 2.01043 0.00030 0.01098 -0.00793 0.00305 2.01348 D176 -2.22979 -0.00017 0.01097 -0.00771 0.00326 -2.22653 D177 -0.11448 -0.00015 0.01082 -0.00767 0.00315 -0.11133 D178 -0.04120 0.00146 0.01358 -0.00705 0.00653 -0.03466 D179 2.00177 0.00099 0.01357 -0.00683 0.00674 2.00851 D180 -2.16611 0.00101 0.01342 -0.00680 0.00663 -2.15948 D181 1.64584 0.00019 0.00650 0.00830 0.01480 1.66065 D182 -0.54455 0.00021 0.00404 0.01024 0.01427 -0.53028 D183 -2.62313 0.00077 0.00625 0.01027 0.01652 -2.60661 D184 2.26367 -0.00103 -0.01176 -0.00340 -0.01515 2.24852 D185 -1.92419 -0.00169 -0.01240 -0.00681 -0.01921 -1.94340 D186 0.16854 -0.00030 -0.00859 -0.00623 -0.01481 0.15372 D187 -0.01462 -0.00006 -0.00396 0.00367 -0.00032 -0.01494 D188 3.04927 0.00047 0.01770 -0.03465 -0.01692 3.03235 D189 -0.91051 -0.00025 0.00316 -0.01076 -0.00760 -0.91811 D190 1.23582 0.00022 0.00386 -0.00977 -0.00591 1.22991 D191 -2.98157 0.00003 0.00349 -0.01009 -0.00660 -2.98817 D192 -3.12652 0.00048 0.00235 -0.00895 -0.00659 -3.13311 D193 1.08631 -0.00066 -0.00033 -0.00485 -0.00518 1.08113 D194 -1.03917 -0.00025 0.00040 -0.00541 -0.00501 -1.04418 D195 1.06374 0.00033 0.00242 -0.00846 -0.00604 1.05770 D196 -1.00662 -0.00080 -0.00027 -0.00437 -0.00463 -1.01125 D197 -3.13209 -0.00039 0.00046 -0.00493 -0.00446 -3.13656 D198 -1.06065 0.00113 0.00416 -0.01039 -0.00623 -1.06688 D199 -3.13100 0.00000 0.00148 -0.00630 -0.00482 -3.13582 D200 1.02671 0.00041 0.00221 -0.00686 -0.00465 1.02205 D201 1.06201 0.00017 -0.00081 -0.00211 -0.00293 1.05909 D202 -1.01099 0.00000 -0.00259 -0.00054 -0.00314 -1.01412 D203 -3.08171 0.00164 0.00077 -0.00077 0.00001 -3.08170 D204 3.03268 -0.00056 -0.02822 -0.01887 -0.04707 2.98560 D205 -0.13983 -0.00056 -0.01403 -0.01799 -0.03203 -0.17186 D206 -1.18739 0.00014 -0.02474 -0.02119 -0.04592 -1.23331 D207 1.92329 0.00015 -0.01054 -0.02032 -0.03087 1.89242 D208 0.90077 -0.00141 -0.02817 -0.02078 -0.04894 0.85183 D209 -2.27173 -0.00141 -0.01397 -0.01990 -0.03389 -2.30563 D210 2.95421 0.00014 -0.00069 0.00005 -0.00065 2.95355 D211 0.89412 -0.00001 -0.00096 -0.00073 -0.00169 0.89243 D212 -1.12524 0.00010 -0.00066 -0.00118 -0.00183 -1.12707 D213 0.92436 -0.00008 -0.00103 0.00030 -0.00074 0.92362 D214 -1.13572 -0.00022 -0.00130 -0.00048 -0.00178 -1.13751 D215 3.12810 -0.00011 -0.00100 -0.00093 -0.00193 3.12618 D216 -1.21982 -0.00002 -0.00119 0.00076 -0.00043 -1.22024 D217 3.00328 -0.00016 -0.00145 -0.00001 -0.00147 3.00181 D218 0.98392 -0.00005 -0.00115 -0.00046 -0.00161 0.98231 D219 -1.02846 0.00065 0.00176 0.00441 0.00616 -1.02229 D220 -3.11795 0.00018 0.00137 0.00393 0.00530 -3.11266 D221 1.06057 0.00030 0.00196 0.00407 0.00602 1.06659 D222 -2.78295 0.00003 0.00135 -0.00779 -0.00644 -2.78940 D223 -0.68285 -0.00002 0.00121 -0.00717 -0.00595 -0.68880 D224 1.35393 -0.00036 0.00085 -0.00825 -0.00740 1.34652 D225 -0.87742 -0.00002 -0.00105 -0.00587 -0.00692 -0.88434 D226 1.18636 -0.00004 -0.00359 -0.00192 -0.00552 1.18084 D227 -3.04497 -0.00096 -0.00594 -0.00172 -0.00766 -3.05263 D228 1.17750 0.00025 -0.00049 -0.00586 -0.00635 1.17116 D229 -3.04190 0.00024 -0.00303 -0.00191 -0.00495 -3.04685 D230 -0.99004 -0.00069 -0.00538 -0.00171 -0.00709 -0.99713 D231 -3.05123 0.00020 -0.00091 -0.00471 -0.00562 -3.05685 D232 -0.98745 0.00019 -0.00346 -0.00076 -0.00422 -0.99167 D233 1.06441 -0.00074 -0.00580 -0.00056 -0.00637 1.05805 D234 -0.91570 -0.00005 -0.00012 0.00319 0.00308 -0.91263 D235 1.26021 0.00005 0.00005 0.00091 0.00095 1.26116 D236 -2.94990 -0.00004 -0.00025 0.00275 0.00250 -2.94739 D237 -1.14324 0.00108 0.00219 0.00921 0.01140 -1.13184 D238 0.92646 0.00008 0.00124 0.00788 0.00912 0.93558 D239 3.05342 -0.00035 -0.00114 0.00821 0.00707 3.06049 D240 3.07146 0.00104 0.00395 0.00809 0.01204 3.08351 D241 -1.14202 0.00004 0.00300 0.00677 0.00977 -1.13225 D242 0.98494 -0.00039 0.00062 0.00709 0.00772 0.99265 D243 1.03940 0.00133 0.00443 0.00893 0.01335 1.05275 D244 3.10910 0.00033 0.00348 0.00760 0.01108 3.12018 D245 -1.04713 -0.00009 0.00110 0.00793 0.00903 -1.03810 D246 1.38974 0.00027 0.00860 0.00049 0.00908 1.39882 D247 -0.76534 0.00013 0.00572 0.00360 0.00933 -0.75601 D248 -2.81765 -0.00008 0.00667 0.00108 0.00774 -2.80991 D249 0.12194 -0.00095 -0.00207 0.00163 -0.00040 0.12154 D250 -2.98924 -0.00101 -0.01603 0.00083 -0.01523 -3.00448 D251 2.74795 0.00016 -0.00212 0.00107 -0.00105 2.74690 D252 -1.46015 0.00034 -0.00162 0.00043 -0.00119 -1.46134 D253 0.68064 -0.00007 -0.00270 0.00128 -0.00142 0.67922 Item Value Threshold Converged? Maximum Force 0.008199 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.551956 0.001800 NO RMS Displacement 0.094568 0.001200 NO Predicted change in Energy=-1.177286D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:18:32 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.377028 0.963585 1.087930 2 6 0 -5.423360 -0.840139 -0.200955 3 6 0 -6.494100 -0.529690 -1.247474 4 6 0 -7.823887 -0.260778 -0.510134 5 6 0 -7.606823 0.736209 0.601221 6 1 0 -6.642728 -1.404794 -1.886025 7 1 0 -8.523436 0.159784 -1.245997 8 1 0 -8.440054 1.308912 0.992367 9 1 0 -5.752104 -1.677802 0.423390 10 8 0 -5.252039 0.311010 0.668555 11 8 0 -4.112311 -1.034659 -0.628062 12 8 0 -6.129083 0.551731 -2.087720 13 1 0 -5.754111 1.261388 -1.539943 14 8 0 -8.273833 -1.531918 -0.041304 15 1 0 -9.093508 -1.410495 0.463707 16 6 0 -6.006486 2.034081 2.066389 17 8 0 -7.060774 2.586740 2.652099 18 8 0 -4.848539 2.366211 2.264765 19 6 0 -6.789778 3.656764 3.589573 20 1 0 -7.765174 3.952461 3.972021 21 1 0 -6.148399 3.293541 4.394967 22 1 0 -6.303573 4.489490 3.076818 23 6 0 -2.605180 -0.390626 -2.342627 24 6 0 -1.298948 -1.502245 -0.634950 25 6 0 -1.572792 -2.733591 -1.518014 26 6 0 -3.072668 -2.798013 -1.934681 27 6 0 -3.713106 -1.392876 -1.949643 28 1 0 -2.093182 -0.751922 -3.239631 29 1 0 -1.353138 -3.623812 -0.909645 30 1 0 -3.069858 -3.177102 -2.965780 31 1 0 -4.548441 -1.355008 -2.650165 32 1 0 -1.859894 -1.616716 0.298940 33 8 0 -1.684032 -0.277847 -1.253415 34 8 0 0.059485 -1.401913 -0.216445 35 8 0 -0.802167 -2.707607 -2.701567 36 1 0 0.116248 -2.954748 -2.452908 37 8 0 -3.863943 -3.602234 -1.080340 38 1 0 -3.711714 -4.532408 -1.308393 39 6 0 -3.194316 0.985187 -2.630000 40 8 0 -3.560985 1.060522 -3.902477 41 8 0 -3.401533 1.851398 -1.795555 42 6 0 1.725087 0.264398 0.113740 43 6 0 3.758431 -1.063962 0.040698 44 6 0 3.456668 -1.097956 -1.466067 45 6 0 1.994527 -1.461294 -1.761621 46 6 0 0.985867 -0.577257 -0.947631 47 1 0 2.226627 1.098102 -0.385799 48 1 0 4.105895 -1.863198 -1.909769 49 1 0 1.840844 -1.291752 -2.830438 50 1 0 0.434726 0.089896 -1.606369 51 1 0 3.927865 -2.073335 0.423703 52 8 0 2.663084 -0.542135 0.819791 53 8 0 4.897968 -0.272020 0.218832 54 8 0 3.673952 0.172397 -2.061691 55 1 0 4.552334 0.466115 -1.763673 56 8 0 1.764183 -2.852533 -1.532643 57 1 0 1.415221 -2.933578 -0.627405 58 6 0 0.666279 0.876494 1.034906 59 8 0 0.377390 0.438935 2.261564 60 8 0 -0.024347 1.770863 0.570766 61 6 0 0.981428 -0.689824 2.948219 62 1 0 0.932900 -1.582241 2.325651 63 1 0 2.011228 -0.468627 3.226093 64 1 0 0.367925 -0.810512 3.841672 65 6 0 7.210470 -0.698322 0.743150 66 6 0 7.616076 1.619868 1.107712 67 6 0 6.236350 1.838826 1.756765 68 6 0 5.705231 0.517832 2.356629 69 6 0 5.790309 -0.599579 1.303636 70 1 0 7.885456 -0.957235 1.574556 71 1 0 5.545481 2.161237 0.971181 72 1 0 6.337878 0.239982 3.208333 73 1 0 5.493579 -1.556166 1.745354 74 1 0 7.905981 2.497240 0.520881 75 8 0 7.607303 0.548599 0.170810 76 8 0 8.524506 1.389072 2.165780 77 1 0 9.425880 1.561663 1.852709 78 8 0 6.295525 2.892775 2.689693 79 1 0 7.034416 2.692117 3.289115 80 8 0 4.391835 0.639092 2.863006 81 1 0 3.788462 0.580289 2.100761 82 6 0 7.313902 -1.805181 -0.317785 83 8 0 8.430778 -1.923677 -1.050174 84 8 0 6.404785 -2.587934 -0.494297 85 6 0 9.631805 -1.165656 -0.824940 86 1 0 10.427845 -1.759280 -1.276584 87 1 0 9.563730 -0.191168 -1.310435 88 1 0 9.837368 -1.035190 0.240926 89 6 0 -4.310289 2.230930 -4.305328 90 1 0 -5.315144 2.179148 -3.880202 91 1 0 -3.801447 3.137129 -3.972255 92 1 0 -4.351637 2.182289 -5.392217 93 19 0 -2.692313 1.604398 0.796782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1060029 0.0228697 0.0206804 Leave Link 202 at Thu Oct 23 05:18:32 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8782.5122845331 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:18:32 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.85D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 765 771 775 776 778 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:18:35 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:18:35 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.005207 -0.005673 0.010611 Rot= 1.000000 -0.000626 0.000578 0.000454 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87239145064 Leave Link 401 at Thu Oct 23 05:18:53 2014, MaxMem= 1048576000 cpu: 142.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06463508703 DIIS: error= 2.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06463508703 IErMin= 1 ErrMin= 2.82D-03 ErrMax= 2.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-02 BMatP= 1.45D-02 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 GapD= 0.900 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.38D-04 MaxDP=2.47D-02 OVMax= 2.32D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.38D-04 CP: 1.00D+00 E= -3496.09192876203 Delta-E= -0.027293674997 Rises=F Damp=F DIIS: error= 4.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09192876203 IErMin= 2 ErrMin= 4.09D-04 ErrMax= 4.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-04 BMatP= 1.45D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.09D-03 Coeff-Com: -0.509D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.507D-01 0.105D+01 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=4.82D-05 MaxDP=4.07D-03 DE=-2.73D-02 OVMax= 9.78D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.53D-05 CP: 1.00D+00 1.07D+00 E= -3496.09185254121 Delta-E= 0.000076220816 Rises=F Damp=F DIIS: error= 5.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09192876203 IErMin= 2 ErrMin= 4.09D-04 ErrMax= 5.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-04 BMatP= 3.40D-04 IDIUse=3 WtCom= 3.04D-01 WtEn= 6.96D-01 Coeff-Com: -0.488D-01 0.654D+00 0.395D+00 Coeff-En: 0.000D+00 0.551D+00 0.449D+00 Coeff: -0.148D-01 0.582D+00 0.432D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=3.22D-05 MaxDP=4.84D-03 DE= 7.62D-05 OVMax= 8.57D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 1.00D+00 1.08D+00 3.74D-01 E= -3496.09231887974 Delta-E= -0.000466338532 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09231887974 IErMin= 4 ErrMin= 2.26D-04 ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-05 BMatP= 3.40D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 Coeff-Com: -0.200D-01 0.222D+00 0.283D+00 0.515D+00 Coeff-En: 0.000D+00 0.000D+00 0.121D+00 0.879D+00 Coeff: -0.199D-01 0.221D+00 0.283D+00 0.516D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=9.38D-06 MaxDP=1.73D-03 DE=-4.66D-04 OVMax= 2.85D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.75D-06 CP: 1.00D+00 1.09D+00 4.88D-01 6.49D-01 E= -3496.09238093164 Delta-E= -0.000062051900 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09238093164 IErMin= 5 ErrMin= 4.41D-05 ErrMax= 4.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-06 BMatP= 8.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-02 0.577D-01 0.130D+00 0.330D+00 0.489D+00 Coeff: -0.632D-02 0.577D-01 0.130D+00 0.330D+00 0.489D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=2.92D-06 MaxDP=4.40D-04 DE=-6.21D-05 OVMax= 4.48D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.09D+00 5.03D-01 7.21D-01 6.44D-01 E= -3496.09238636544 Delta-E= -0.000005433798 Rises=F Damp=F DIIS: error= 9.38D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09238636544 IErMin= 6 ErrMin= 9.38D-06 ErrMax= 9.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-07 BMatP= 7.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-03-0.348D-02 0.224D-01 0.829D-01 0.216D+00 0.682D+00 Coeff: -0.294D-03-0.348D-02 0.224D-01 0.829D-01 0.216D+00 0.682D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=8.13D-07 MaxDP=6.59D-05 DE=-5.43D-06 OVMax= 1.05D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.73D-07 CP: 1.00D+00 1.09D+00 5.07D-01 7.36D-01 6.89D-01 CP: 7.44D-01 E= -3496.09238657764 Delta-E= -0.000000212198 Rises=F Damp=F DIIS: error= 3.64D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09238657764 IErMin= 7 ErrMin= 3.64D-06 ErrMax= 3.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-08 BMatP= 2.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-03-0.827D-02-0.565D-03 0.139D-01 0.755D-01 0.394D+00 Coeff-Com: 0.525D+00 Coeff: 0.479D-03-0.827D-02-0.565D-03 0.139D-01 0.755D-01 0.394D+00 Coeff: 0.525D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=3.36D-07 MaxDP=2.46D-05 DE=-2.12D-07 OVMax= 7.50D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.26D-07 CP: 1.00D+00 1.09D+00 5.07D-01 7.39D-01 6.99D-01 CP: 8.14D-01 6.38D-01 E= -3496.09238662896 Delta-E= -0.000000051325 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09238662896 IErMin= 8 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-09 BMatP= 6.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-03-0.440D-02-0.276D-02-0.963D-03 0.204D-01 0.154D+00 Coeff-Com: 0.302D+00 0.531D+00 Coeff: 0.304D-03-0.440D-02-0.276D-02-0.963D-03 0.204D-01 0.154D+00 Coeff: 0.302D+00 0.531D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=1.35D-05 DE=-5.13D-08 OVMax= 3.27D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.79D-08 CP: 1.00D+00 1.09D+00 5.07D-01 7.39D-01 7.03D-01 CP: 8.27D-01 7.10D-01 7.39D-01 E= -3496.09238663437 Delta-E= -0.000000005411 Rises=F Damp=F DIIS: error= 6.90D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09238663437 IErMin= 9 ErrMin= 6.90D-07 ErrMax= 6.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 7.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.965D-04-0.111D-02-0.169D-02-0.358D-02-0.254D-02 0.197D-01 Coeff-Com: 0.909D-01 0.344D+00 0.554D+00 Coeff: 0.965D-04-0.111D-02-0.169D-02-0.358D-02-0.254D-02 0.197D-01 Coeff: 0.909D-01 0.344D+00 0.554D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=4.87D-08 MaxDP=5.78D-06 DE=-5.41D-09 OVMax= 1.14D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.26D-08 CP: 1.00D+00 1.09D+00 5.07D-01 7.40D-01 7.04D-01 CP: 8.32D-01 7.23D-01 8.20D-01 6.87D-01 E= -3496.09238663540 Delta-E= -0.000000001024 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09238663540 IErMin=10 ErrMin= 2.40D-07 ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.890D-05 0.468D-04-0.513D-03-0.178D-02-0.426D-02-0.110D-01 Coeff-Com: 0.651D-02 0.113D+00 0.310D+00 0.588D+00 Coeff: 0.890D-05 0.468D-04-0.513D-03-0.178D-02-0.426D-02-0.110D-01 Coeff: 0.651D-02 0.113D+00 0.310D+00 0.588D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=2.01D-06 DE=-1.02D-09 OVMax= 3.58D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.09D+00 5.07D-01 7.40D-01 7.04D-01 CP: 8.33D-01 7.30D-01 8.41D-01 7.48D-01 7.04D-01 E= -3496.09238663536 Delta-E= 0.000000000040 Rises=F Damp=F DIIS: error= 8.28D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.09238663540 IErMin=11 ErrMin= 8.28D-08 ErrMax= 8.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-05 0.153D-03-0.110D-03-0.639D-03-0.216D-02-0.847D-02 Coeff-Com: -0.618D-02 0.267D-01 0.117D+00 0.343D+00 0.531D+00 Coeff: -0.556D-05 0.153D-03-0.110D-03-0.639D-03-0.216D-02-0.847D-02 Coeff: -0.618D-02 0.267D-01 0.117D+00 0.343D+00 0.531D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=6.02D-09 MaxDP=6.77D-07 DE= 4.00D-11 OVMax= 1.18D-06 SCF Done: E(RB3LYP) = -3496.09238664 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0075 KE= 3.470117745329D+03 PE=-2.573835100786D+04 EE= 9.989628591358D+03 Leave Link 502 at Thu Oct 23 05:23:35 2014, MaxMem= 1048576000 cpu: 2244.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:23:36 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:23:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:24:50 2014, MaxMem= 1048576000 cpu: 587.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.10259258D+00 6.24430769D-01 5.71282724D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151391 0.000241671 0.001188654 2 6 0.000237663 0.001247854 0.001403226 3 6 -0.001101818 -0.001258675 0.000292302 4 6 0.000573493 -0.000272342 -0.000201855 5 6 0.000080389 0.000492314 -0.000044929 6 1 -0.000157114 0.000424489 -0.000260074 7 1 0.000071226 -0.000193778 -0.000078687 8 1 -0.000033802 -0.000157966 0.000145525 9 1 0.000073790 -0.000408006 -0.000545304 10 8 -0.000753352 0.001281062 -0.001560283 11 8 0.002104223 -0.001607458 0.000442263 12 8 -0.000336513 -0.000548045 0.000050398 13 1 0.000443936 0.000052292 0.000145051 14 8 0.000350799 0.000092843 -0.000096316 15 1 -0.000102721 0.000104853 -0.000010174 16 6 -0.000722823 -0.001481820 -0.001721853 17 8 -0.001914815 0.000636135 0.001636264 18 8 0.001487051 0.001118005 0.001212428 19 6 -0.000090882 -0.000356603 -0.000496857 20 1 0.000022924 0.000039001 0.000023914 21 1 -0.000018252 0.000023390 0.000050500 22 1 0.000028996 0.000034694 -0.000013268 23 6 0.001933257 0.000694088 -0.001494528 24 6 -0.001016132 -0.000149409 -0.000172712 25 6 -0.001069978 0.000212438 0.000731603 26 6 -0.000385483 0.000436953 0.000466200 27 6 -0.001135763 0.000077695 -0.000309350 28 1 -0.000178998 -0.000221705 -0.000083839 29 1 0.000044852 0.000181072 0.000012394 30 1 -0.000163572 0.000224991 0.000106425 31 1 0.000417116 0.000376930 -0.000085861 32 1 -0.000089897 -0.000217665 0.000474296 33 8 -0.001962362 -0.000102716 -0.000897092 34 8 -0.000551223 -0.000464266 -0.000709387 35 8 0.003029849 -0.001157159 0.000562224 36 1 0.000381710 0.000606721 -0.001324237 37 8 -0.000269415 0.000534167 0.000079891 38 1 0.000183478 -0.000082679 0.000062374 39 6 -0.006021793 -0.002286522 0.002503396 40 8 0.002329844 0.000152765 -0.001002795 41 8 0.002445418 0.001011883 0.000597961 42 6 0.000799335 0.000303673 0.000158348 43 6 -0.000803496 -0.000856441 0.000242740 44 6 -0.000032038 -0.000042842 -0.000292094 45 6 0.000044681 0.000209473 0.000638959 46 6 0.000894106 0.000828338 -0.000467318 47 1 0.000039117 -0.000031116 -0.000186528 48 1 -0.000129743 0.000034313 0.000049580 49 1 -0.000286880 -0.000355955 0.000227497 50 1 0.000844392 0.000103146 0.000110384 51 1 0.000158268 0.000387252 -0.000102978 52 8 0.000600331 -0.000455756 -0.000255385 53 8 -0.000217443 0.000459532 0.000152142 54 8 -0.000109094 0.000384008 0.000030719 55 1 0.000121353 0.000098416 0.000072889 56 8 -0.001122052 -0.000177571 -0.000449248 57 1 -0.000122061 -0.000118417 -0.000068289 58 6 -0.003097736 -0.002511424 -0.000734710 59 8 0.001121339 0.000573740 0.000113826 60 8 0.001392030 0.001229742 0.000854286 61 6 0.000069225 0.000312820 0.000015326 62 1 -0.000097009 0.000228906 0.000136819 63 1 0.000061079 0.000140411 0.000026232 64 1 -0.000012946 -0.000065442 -0.000015897 65 6 0.000662309 -0.000844009 0.000634318 66 6 -0.000046624 0.000237635 0.000241901 67 6 0.000069462 -0.000238625 -0.000026385 68 6 0.000126479 0.000037638 -0.000213258 69 6 0.000239095 -0.000032462 0.000198312 70 1 0.000065036 0.000189909 -0.000074811 71 1 0.000071716 0.000009449 0.000180771 72 1 -0.000112874 0.000068624 0.000027939 73 1 0.000107816 0.000170679 0.000031492 74 1 -0.000018014 -0.000108085 0.000072351 75 8 0.000240265 -0.000468063 -0.000572173 76 8 -0.000249164 0.000274753 0.000166049 77 1 0.000160525 -0.000067874 -0.000103226 78 8 -0.000008399 0.000210874 -0.000079730 79 1 0.000062838 -0.000080531 0.000100724 80 8 -0.000180649 -0.000228259 0.000164593 81 1 -0.000316692 0.000515250 0.000037913 82 6 -0.000972561 0.001548179 -0.002118621 83 8 -0.000383403 -0.000731039 0.000735935 84 8 0.000929430 -0.000439132 0.000327412 85 6 -0.000061142 0.000142809 0.000121248 86 1 -0.000009066 0.000071977 0.000013162 87 1 -0.000144035 -0.000005288 0.000019836 88 1 -0.000114133 -0.000072376 0.000173257 89 6 0.000003685 0.000538904 -0.000300866 90 1 0.000349109 -0.000407058 -0.000220685 91 1 0.000076180 0.000016173 -0.000295370 92 1 0.000025330 0.000115481 -0.000036132 93 19 0.001300811 -0.000435830 -0.000541146 ------------------------------------------------------------------- Cartesian Forces: Max 0.006021793 RMS 0.000803651 Leave Link 716 at Thu Oct 23 05:24:50 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003335316 RMS 0.000614834 Search for a local minimum. Step number 34 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .61483D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 31 32 33 34 DE= -7.13D-04 DEPred=-1.18D-03 R= 6.06D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 2.2686D+00 9.1452D-01 Trust test= 6.06D-01 RLast= 3.05D-01 DXMaxT set to 1.35D+00 ITU= 1 0 0 0 1 1 0 1 -1 1 0 1 0 1 1 0 -1 1 1 1 ITU= 1 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00301 0.00329 0.00383 0.00398 Eigenvalues --- 0.00479 0.00508 0.00539 0.00574 0.00623 Eigenvalues --- 0.00708 0.00930 0.01057 0.01246 0.01342 Eigenvalues --- 0.01364 0.01371 0.01429 0.01497 0.01515 Eigenvalues --- 0.01544 0.01558 0.01560 0.01577 0.01599 Eigenvalues --- 0.01640 0.01649 0.01687 0.01704 0.01713 Eigenvalues --- 0.01733 0.01832 0.01919 0.02150 0.02181 Eigenvalues --- 0.02238 0.02320 0.02411 0.02511 0.02655 Eigenvalues --- 0.02775 0.02858 0.02973 0.03143 0.03188 Eigenvalues --- 0.03279 0.03394 0.03696 0.03752 0.04072 Eigenvalues --- 0.04109 0.04327 0.04357 0.04455 0.04560 Eigenvalues --- 0.04645 0.04696 0.04814 0.04854 0.04866 Eigenvalues --- 0.04905 0.04962 0.05055 0.05126 0.05194 Eigenvalues --- 0.05256 0.05339 0.05397 0.05483 0.05501 Eigenvalues --- 0.05546 0.05681 0.05769 0.05877 0.06288 Eigenvalues --- 0.06431 0.06545 0.06587 0.06685 0.06760 Eigenvalues --- 0.06796 0.06861 0.07051 0.07090 0.07122 Eigenvalues --- 0.07170 0.07229 0.07276 0.07417 0.07470 Eigenvalues --- 0.07592 0.07732 0.07892 0.08515 0.08711 Eigenvalues --- 0.08983 0.09193 0.09329 0.10079 0.10172 Eigenvalues --- 0.10305 0.10326 0.10379 0.10444 0.10559 Eigenvalues --- 0.10777 0.10818 0.10855 0.10956 0.11088 Eigenvalues --- 0.11399 0.11435 0.12345 0.12592 0.13311 Eigenvalues --- 0.13590 0.14152 0.14381 0.14785 0.15408 Eigenvalues --- 0.15850 0.15921 0.15933 0.15949 0.15968 Eigenvalues --- 0.15985 0.15988 0.15992 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16010 Eigenvalues --- 0.16011 0.16024 0.16030 0.16068 0.16119 Eigenvalues --- 0.16344 0.16747 0.17074 0.17341 0.17576 Eigenvalues --- 0.17705 0.17909 0.18076 0.18533 0.19058 Eigenvalues --- 0.19447 0.19864 0.19954 0.20046 0.20125 Eigenvalues --- 0.20564 0.21061 0.21271 0.21585 0.22893 Eigenvalues --- 0.23658 0.23958 0.24258 0.24571 0.24817 Eigenvalues --- 0.24862 0.24942 0.25037 0.25184 0.25363 Eigenvalues --- 0.25448 0.25576 0.25841 0.26002 0.26098 Eigenvalues --- 0.26171 0.26544 0.26629 0.26719 0.26912 Eigenvalues --- 0.27352 0.27817 0.28229 0.28351 0.28893 Eigenvalues --- 0.29760 0.29880 0.30238 0.30814 0.30901 Eigenvalues --- 0.31366 0.31442 0.31457 0.31493 0.31635 Eigenvalues --- 0.31690 0.31745 0.31761 0.31787 0.31877 Eigenvalues --- 0.31929 0.31935 0.31954 0.32031 0.32148 Eigenvalues --- 0.32190 0.32427 0.32940 0.33600 0.34018 Eigenvalues --- 0.34028 0.34060 0.34090 0.34155 0.34216 Eigenvalues --- 0.34234 0.34239 0.34252 0.34308 0.34324 Eigenvalues --- 0.34385 0.34419 0.37418 0.38542 0.39006 Eigenvalues --- 0.39536 0.39887 0.40634 0.40688 0.41355 Eigenvalues --- 0.41496 0.41931 0.42824 0.42988 0.43193 Eigenvalues --- 0.43594 0.43855 0.43889 0.43966 0.44042 Eigenvalues --- 0.44258 0.44375 0.45013 0.45574 0.45752 Eigenvalues --- 0.45793 0.46037 0.46495 0.48048 0.49009 Eigenvalues --- 0.49967 0.51653 0.52094 0.54343 0.54569 Eigenvalues --- 0.55360 0.56185 0.56657 0.57488 0.57637 Eigenvalues --- 0.57700 0.58051 0.58164 0.58247 0.58319 Eigenvalues --- 0.65369 0.68297 0.75890 0.90280 0.94634 Eigenvalues --- 0.96538 0.98807 4.13539 RFO step: Lambda=-9.09413678D-04 EMin= 2.18550492D-03 Quartic linear search produced a step of -0.29411. Iteration 1 RMS(Cart)= 0.04855282 RMS(Int)= 0.00045345 Iteration 2 RMS(Cart)= 0.00147169 RMS(Int)= 0.00010762 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00010762 ITry= 1 IFail=0 DXMaxC= 2.99D-01 DCOld= 1.00D+10 DXMaxT= 1.35D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53603 -0.00019 0.00009 0.00007 0.00014 2.53616 R2 2.58232 0.00020 0.00031 -0.00174 -0.00147 2.58084 R3 2.82869 -0.00036 0.00032 -0.00067 -0.00035 2.82834 R4 7.08900 0.00010 -0.00280 0.02035 0.01755 7.10655 R5 2.88953 0.00007 0.00016 -0.00080 -0.00063 2.88890 R6 2.06971 -0.00002 -0.00024 0.00025 0.00002 2.06973 R7 2.74534 0.00067 0.00039 -0.00082 -0.00045 2.74489 R8 2.63148 0.00094 -0.00051 0.00174 0.00123 2.63271 R9 2.91797 -0.00075 0.00002 -0.00071 -0.00065 2.91732 R10 2.06633 -0.00017 -0.00011 -0.00043 -0.00055 2.06578 R11 2.67830 -0.00047 -0.00039 0.00128 0.00089 2.67919 R12 2.85105 0.00027 -0.00012 0.00218 0.00208 2.85313 R13 2.07675 -0.00007 -0.00008 -0.00017 -0.00025 2.07651 R14 2.69778 -0.00029 0.00004 0.00011 0.00015 2.69793 R15 2.04864 -0.00001 -0.00005 -0.00004 -0.00008 2.04855 R16 2.69527 0.00031 0.00001 0.00088 0.00089 2.69616 R17 1.83632 0.00029 0.00013 -0.00015 -0.00002 1.83630 R18 1.83376 0.00009 0.00009 0.00000 0.00009 1.83385 R19 2.50701 0.00225 -0.00062 0.00539 0.00477 2.51178 R20 2.30709 0.00231 0.00106 0.00146 0.00254 2.30963 R21 6.75568 0.00068 -0.00244 0.02688 0.02441 6.78009 R22 2.73668 -0.00049 0.00041 -0.00206 -0.00165 2.73503 R23 5.13527 0.00080 -0.00301 0.02383 0.02084 5.15612 R24 2.05720 0.00000 -0.00005 0.00008 0.00004 2.05724 R25 2.06314 0.00002 -0.00003 0.00010 0.00007 2.06321 R26 2.06382 0.00005 0.00000 0.00009 0.00009 2.06391 R27 2.91927 -0.00007 -0.00101 0.00161 0.00060 2.91987 R28 2.06776 0.00006 0.00008 -0.00033 -0.00025 2.06750 R29 2.70410 -0.00119 -0.00047 0.00007 -0.00040 2.70370 R30 2.87991 -0.00071 0.00016 -0.00031 -0.00015 2.87976 R31 2.90981 -0.00098 0.00009 -0.00106 -0.00096 2.90885 R32 2.07002 0.00047 0.00011 -0.00083 -0.00072 2.06930 R33 2.69240 -0.00002 0.00033 0.00158 0.00189 2.69430 R34 2.69281 -0.00039 -0.00047 -0.00092 -0.00139 2.69142 R35 2.94421 0.00014 0.00034 -0.00113 -0.00079 2.94342 R36 2.07943 -0.00013 -0.00012 0.00011 -0.00001 2.07942 R37 2.66936 0.00249 0.00077 -0.00228 -0.00150 2.66785 R38 2.91826 -0.00063 -0.00030 0.00091 0.00061 2.91887 R39 2.07602 -0.00018 -0.00011 -0.00015 -0.00026 2.07576 R40 2.67434 -0.00012 -0.00016 0.00073 0.00058 2.67492 R41 2.06141 -0.00025 -0.00033 0.00038 0.00006 2.06146 R42 2.72073 0.00046 -0.00049 0.00127 0.00078 2.72151 R43 1.85771 -0.00013 -0.00038 0.00143 0.00105 1.85876 R44 1.83255 0.00009 0.00010 -0.00005 0.00006 1.83261 R45 2.50652 0.00104 0.00009 -0.00016 -0.00007 2.50645 R46 2.30636 0.00071 -0.00019 0.00096 0.00077 2.30714 R47 2.73430 0.00021 0.00018 -0.00072 -0.00054 2.73376 R48 2.91615 0.00039 -0.00011 0.00065 0.00054 2.91668 R49 2.06676 0.00008 0.00003 -0.00055 -0.00052 2.06624 R50 2.69168 0.00017 -0.00017 0.00023 0.00007 2.69174 R51 2.89337 0.00059 -0.00058 0.00326 0.00268 2.89605 R52 2.90463 -0.00004 -0.00004 0.00009 0.00004 2.90467 R53 2.06511 -0.00037 -0.00018 -0.00014 -0.00032 2.06479 R54 2.72480 -0.00080 0.00050 -0.00240 -0.00189 2.72290 R55 2.64389 0.00030 -0.00081 0.00263 0.00183 2.64572 R56 2.90134 -0.00012 0.00010 -0.00145 -0.00134 2.90000 R57 2.07351 -0.00012 -0.00006 -0.00022 -0.00028 2.07323 R58 2.68300 0.00039 -0.00006 0.00027 0.00021 2.68320 R59 2.96482 -0.00119 0.00045 -0.00287 -0.00242 2.96240 R60 2.06554 -0.00024 -0.00008 -0.00047 -0.00055 2.06499 R61 2.69975 0.00041 -0.00119 0.00552 0.00432 2.70407 R62 2.05519 -0.00043 0.00012 -0.00140 -0.00127 2.05391 R63 2.72564 0.00009 -0.00046 0.00118 0.00072 2.72636 R64 1.83862 0.00016 0.00002 0.00019 0.00022 1.83884 R65 1.83974 -0.00001 0.00003 0.00000 0.00003 1.83978 R66 2.52093 -0.00038 0.00047 -0.00291 -0.00244 2.51849 R67 2.30847 -0.00021 -0.00004 0.00041 0.00037 2.30884 R68 2.74528 -0.00039 0.00021 -0.00042 -0.00021 2.74508 R69 2.05829 -0.00026 -0.00013 0.00053 0.00039 2.05868 R70 2.05853 0.00009 0.00010 -0.00055 -0.00045 2.05807 R71 2.06076 0.00000 0.00002 -0.00013 -0.00012 2.06065 R72 2.89119 0.00024 0.00005 -0.00032 -0.00028 2.89091 R73 2.08203 -0.00006 -0.00011 -0.00001 -0.00012 2.08191 R74 2.69898 -0.00008 0.00010 -0.00058 -0.00049 2.69849 R75 2.90392 0.00008 0.00011 -0.00046 -0.00034 2.90358 R76 2.91095 -0.00004 -0.00023 0.00032 0.00009 2.91104 R77 2.06854 -0.00013 -0.00011 -0.00001 -0.00012 2.06842 R78 2.68945 0.00050 -0.00001 0.00022 0.00022 2.68966 R79 2.67115 -0.00004 0.00007 -0.00009 -0.00002 2.67113 R80 2.91958 -0.00003 0.00002 -0.00037 -0.00035 2.91923 R81 2.06870 -0.00017 -0.00009 -0.00019 -0.00028 2.06842 R82 2.66221 0.00011 0.00001 0.00011 0.00011 2.66232 R83 2.90591 0.00037 0.00000 -0.00035 -0.00035 2.90555 R84 2.07254 -0.00006 -0.00007 -0.00020 -0.00027 2.07227 R85 2.66989 0.00056 0.00003 0.00074 0.00077 2.67066 R86 2.06856 -0.00017 -0.00018 0.00014 -0.00004 2.06852 R87 1.83243 0.00017 0.00008 0.00002 0.00010 1.83253 R88 1.83754 0.00013 0.00011 -0.00011 0.00000 1.83754 R89 1.84046 0.00014 0.00009 -0.00006 0.00003 1.84049 R90 2.53382 -0.00112 0.00027 -0.00112 -0.00085 2.53297 R91 2.29144 -0.00046 0.00000 -0.00017 -0.00017 2.29128 R92 2.71739 -0.00015 0.00016 0.00010 0.00026 2.71765 R93 2.06149 -0.00005 0.00002 -0.00012 -0.00010 2.06140 R94 2.06142 0.00000 -0.00013 0.00024 0.00012 2.06154 R95 2.06607 0.00014 -0.00001 0.00001 0.00000 2.06607 R96 2.06417 -0.00039 -0.00012 0.00003 -0.00010 2.06407 R97 2.06236 -0.00004 -0.00003 0.00010 0.00006 2.06242 R98 2.05746 0.00003 0.00002 -0.00015 -0.00013 2.05733 A1 2.16785 -0.00035 -0.00042 0.00010 -0.00028 2.16758 A2 2.19577 -0.00018 -0.00072 0.00281 0.00205 2.19782 A3 2.69265 0.00001 -0.00032 0.00545 0.00494 2.69759 A4 1.91595 0.00055 0.00123 -0.00344 -0.00221 1.91373 A5 0.72140 0.00033 0.00198 -0.01378 -0.01160 0.70980 A6 1.91266 -0.00047 -0.00028 -0.00079 -0.00108 1.91158 A7 1.90852 -0.00014 0.00115 -0.00790 -0.00682 1.90169 A8 2.06886 0.00040 0.00068 0.00267 0.00339 2.07226 A9 1.87574 0.00029 -0.00154 0.00411 0.00257 1.87831 A10 1.92901 -0.00063 0.00012 -0.00302 -0.00291 1.92610 A11 1.75507 0.00067 -0.00035 0.00551 0.00520 1.76027 A12 1.88767 -0.00008 -0.00010 -0.00031 -0.00043 1.88724 A13 1.90962 0.00034 -0.00035 0.00444 0.00409 1.91371 A14 1.96094 -0.00028 0.00039 -0.00453 -0.00414 1.95681 A15 1.87672 -0.00016 -0.00018 0.00205 0.00188 1.87860 A16 1.95197 0.00036 0.00024 -0.00207 -0.00184 1.95013 A17 1.87491 -0.00018 -0.00004 0.00089 0.00085 1.87576 A18 1.92083 0.00051 -0.00031 0.00258 0.00224 1.92307 A19 1.87035 -0.00012 0.00002 -0.00248 -0.00245 1.86790 A20 1.84749 -0.00033 -0.00004 0.00149 0.00147 1.84896 A21 1.90915 -0.00005 -0.00016 0.00099 0.00084 1.90999 A22 1.97342 -0.00010 0.00065 -0.00349 -0.00283 1.97059 A23 1.93908 0.00009 -0.00020 0.00098 0.00078 1.93986 A24 2.10710 -0.00002 0.00089 -0.00288 -0.00211 2.10498 A25 2.07598 0.00001 -0.00064 0.00236 0.00176 2.07774 A26 2.09936 0.00002 -0.00026 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-1.43305 D108 0.55375 0.00043 0.00547 0.00300 0.00847 0.56221 D109 2.67653 0.00053 0.00518 0.00312 0.00830 2.68483 D110 2.83269 0.00025 0.00602 0.00184 0.00787 2.84056 D111 -1.45279 -0.00010 0.00603 -0.00060 0.00543 -1.44736 D112 0.66999 0.00000 0.00574 -0.00047 0.00527 0.67526 D113 0.73122 0.00031 0.00550 0.00286 0.00837 0.73959 D114 2.72893 -0.00005 0.00551 0.00042 0.00593 2.73486 D115 -1.43147 0.00005 0.00521 0.00055 0.00577 -1.42571 D116 -1.36840 0.00002 -0.00131 0.00547 0.00416 -1.36425 D117 2.76363 0.00002 -0.00112 0.00893 0.00781 2.77143 D118 0.70761 0.00027 -0.00081 0.00585 0.00505 0.71266 D119 2.31053 0.00224 0.00588 0.01781 0.02370 2.33424 D120 -1.87524 0.00256 0.00482 0.01980 0.02461 -1.85063 D121 0.26470 0.00151 0.00477 0.02171 0.02648 0.29118 D122 2.99562 0.00213 0.01907 0.03629 0.05548 3.05110 D123 -0.04938 -0.00110 -0.01139 -0.04230 -0.05380 -0.10319 D124 -1.24088 -0.00021 -0.00289 -0.00534 -0.00823 -1.24911 D125 0.88018 0.00009 -0.00229 -0.00747 -0.00976 0.87042 D126 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D162 -1.29154 0.00006 0.00270 0.00461 0.00730 -1.28424 D163 2.95704 0.00003 0.00253 0.00420 0.00673 2.96377 D164 -1.23919 -0.00002 0.00186 0.00742 0.00928 -1.22991 D165 0.77653 0.00006 0.00217 0.00587 0.00803 0.78456 D166 -1.23501 0.00018 0.00333 0.00383 0.00716 -1.22786 D167 0.85195 0.00013 0.00265 0.00705 0.00970 0.86165 D168 2.86766 0.00022 0.00296 0.00550 0.00846 2.87612 D169 0.85815 0.00000 0.00178 -0.00652 -0.00474 0.85341 D170 2.99552 -0.00009 0.00095 -0.00668 -0.00573 2.98980 D171 -1.22684 0.00000 0.00140 -0.00719 -0.00579 -1.23263 D172 -2.21001 -0.00030 -0.00204 -0.00558 -0.00762 -2.21763 D173 -0.16684 -0.00004 -0.00210 -0.00927 -0.01137 -0.17821 D174 1.94837 0.00002 -0.00207 -0.00860 -0.01067 1.93769 D175 2.01348 -0.00027 -0.00090 -0.01092 -0.01181 2.00167 D176 -2.22653 -0.00001 -0.00096 -0.01461 -0.01557 -2.24210 D177 -0.11133 0.00005 -0.00093 -0.01394 -0.01487 -0.12619 D178 -0.03466 0.00052 -0.00192 -0.00772 -0.00965 -0.04431 D179 2.00851 0.00078 -0.00198 -0.01141 -0.01340 1.99511 D180 -2.15948 0.00084 -0.00195 -0.01074 -0.01270 -2.17217 D181 1.66065 -0.00004 -0.00435 0.00348 -0.00087 1.65977 D182 -0.53028 -0.00011 -0.00420 0.00540 0.00120 -0.52907 D183 -2.60661 0.00037 -0.00486 0.00638 0.00152 -2.60509 D184 2.24852 -0.00029 0.00446 -0.02206 -0.01760 2.23091 D185 -1.94340 -0.00017 0.00565 -0.02305 -0.01740 -1.96080 D186 0.15372 -0.00017 0.00436 -0.02187 -0.01751 0.13622 D187 -0.01494 -0.00044 0.00009 -0.01876 -0.01867 -0.03361 D188 3.03235 0.00151 0.00498 -0.01305 -0.00807 3.02429 D189 -0.91811 -0.00001 0.00223 -0.01326 -0.01103 -0.92913 D190 1.22991 0.00002 0.00174 -0.01158 -0.00984 1.22007 D191 -2.98817 0.00004 0.00194 -0.01153 -0.00959 -2.99776 D192 -3.13311 0.00009 0.00194 -0.00069 0.00124 -3.13186 D193 1.08113 -0.00009 0.00152 0.00029 0.00181 1.08295 D194 -1.04418 -0.00009 0.00147 -0.00014 0.00134 -1.04284 D195 1.05770 0.00013 0.00178 -0.00037 0.00140 1.05910 D196 -1.01125 -0.00004 0.00136 0.00061 0.00197 -1.00928 D197 -3.13656 -0.00005 0.00131 0.00018 0.00150 -3.13506 D198 -1.06688 0.00040 0.00183 -0.00070 0.00113 -1.06574 D199 -3.13582 0.00022 0.00142 0.00028 0.00170 -3.13412 D200 1.02205 0.00022 0.00137 -0.00014 0.00122 1.02328 D201 1.05909 -0.00011 0.00086 -0.00450 -0.00364 1.05545 D202 -1.01412 -0.00002 0.00092 -0.00410 -0.00318 -1.01730 D203 -3.08170 0.00016 0.00000 -0.00120 -0.00120 -3.08290 D204 2.98560 0.00041 0.01385 -0.02670 -0.01285 2.97275 D205 -0.17186 -0.00047 0.00942 -0.02933 -0.01991 -0.19177 D206 -1.23331 0.00061 0.01350 -0.02672 -0.01321 -1.24653 D207 1.89242 -0.00027 0.00908 -0.02935 -0.02027 1.87214 D208 0.85183 0.00037 0.01439 -0.02947 -0.01508 0.83675 D209 -2.30563 -0.00051 0.00997 -0.03210 -0.02213 -2.32776 D210 2.95355 0.00000 0.00019 -0.00081 -0.00062 2.95294 D211 0.89243 -0.00001 0.00050 -0.00176 -0.00126 0.89117 D212 -1.12707 0.00005 0.00054 -0.00174 -0.00120 -1.12827 D213 0.92362 -0.00002 0.00022 -0.00036 -0.00014 0.92348 D214 -1.13751 -0.00002 0.00052 -0.00131 -0.00078 -1.13829 D215 3.12618 0.00003 0.00057 -0.00129 -0.00072 3.12546 D216 -1.22024 -0.00012 0.00013 -0.00143 -0.00130 -1.22154 D217 3.00181 -0.00012 0.00043 -0.00238 -0.00194 2.99987 D218 0.98231 -0.00007 0.00047 -0.00235 -0.00188 0.98043 D219 -1.02229 0.00008 -0.00181 0.00462 0.00281 -1.01949 D220 -3.11266 -0.00001 -0.00156 0.00449 0.00293 -3.10972 D221 1.06659 -0.00001 -0.00177 0.00449 0.00272 1.06931 D222 -2.78940 0.00001 0.00190 -0.00753 -0.00563 -2.79503 D223 -0.68880 -0.00008 0.00175 -0.00817 -0.00641 -0.69522 D224 1.34652 -0.00012 0.00218 -0.00877 -0.00659 1.33993 D225 -0.88434 0.00012 0.00204 -0.00326 -0.00122 -0.88556 D226 1.18084 -0.00004 0.00162 -0.00076 0.00086 1.18170 D227 -3.05263 -0.00024 0.00225 -0.00286 -0.00061 -3.05324 D228 1.17116 0.00018 0.00187 -0.00279 -0.00092 1.17024 D229 -3.04685 0.00002 0.00146 -0.00029 0.00116 -3.04568 D230 -0.99713 -0.00017 0.00209 -0.00239 -0.00031 -0.99744 D231 -3.05685 0.00018 0.00165 -0.00195 -0.00030 -3.05715 D232 -0.99167 0.00002 0.00124 0.00055 0.00179 -0.98988 D233 1.05805 -0.00018 0.00187 -0.00156 0.00031 1.05836 D234 -0.91263 -0.00006 -0.00090 0.00218 0.00127 -0.91136 D235 1.26116 -0.00001 -0.00028 0.00067 0.00039 1.26155 D236 -2.94739 -0.00004 -0.00074 0.00206 0.00133 -2.94607 D237 -1.13184 -0.00016 -0.00335 0.00237 -0.00098 -1.13282 D238 0.93558 -0.00010 -0.00268 0.00289 0.00021 0.93579 D239 3.06049 -0.00010 -0.00208 0.00192 -0.00015 3.06034 D240 3.08351 -0.00010 -0.00354 0.00239 -0.00115 3.08235 D241 -1.13225 -0.00005 -0.00287 0.00291 0.00003 -1.13222 D242 0.99265 -0.00005 -0.00227 0.00194 -0.00033 0.99233 D243 1.05275 -0.00018 -0.00393 0.00358 -0.00034 1.05241 D244 3.12018 -0.00012 -0.00326 0.00410 0.00085 3.12102 D245 -1.03810 -0.00012 -0.00265 0.00314 0.00049 -1.03761 D246 1.39882 -0.00022 -0.00267 -0.00817 -0.01084 1.38798 D247 -0.75601 -0.00031 -0.00274 -0.00823 -0.01098 -0.76698 D248 -2.80991 -0.00034 -0.00228 -0.00992 -0.01220 -2.82211 D249 0.12154 -0.00041 0.00012 -0.00543 -0.00531 0.11622 D250 -3.00448 0.00045 0.00448 -0.00284 0.00164 -3.00284 D251 2.74690 0.00005 0.00031 0.00138 0.00169 2.74859 D252 -1.46134 0.00015 0.00035 0.00156 0.00191 -1.45943 D253 0.67922 -0.00002 0.00042 0.00093 0.00134 0.68056 Item Value Threshold Converged? Maximum Force 0.003335 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.298743 0.001800 NO RMS Displacement 0.048423 0.001200 NO Predicted change in Energy=-6.646768D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:24:50 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.393266 0.959456 1.077982 2 6 0 -5.418747 -0.840952 -0.195485 3 6 0 -6.508539 -0.572039 -1.233312 4 6 0 -7.833770 -0.317620 -0.483449 5 6 0 -7.625007 0.699126 0.612988 6 1 0 -6.646808 -1.457691 -1.859024 7 1 0 -8.548241 0.078596 -1.218290 8 1 0 -8.467033 1.250424 1.015755 9 1 0 -5.727657 -1.666907 0.454092 10 8 0 -5.259536 0.337983 0.637949 11 8 0 -4.109857 -1.031798 -0.632873 12 8 0 -6.174829 0.506858 -2.090446 13 1 0 -5.811819 1.230574 -1.553125 14 8 0 -8.254980 -1.589128 0.010642 15 1 0 -9.069470 -1.474645 0.525652 16 6 0 -6.030411 2.042722 2.044917 17 8 0 -7.088009 2.580413 2.644157 18 8 0 -4.874780 2.397753 2.224508 19 6 0 -6.823195 3.663755 3.566633 20 1 0 -7.798106 3.945267 3.960895 21 1 0 -6.163534 3.320942 4.366237 22 1 0 -6.360170 4.500621 3.039274 23 6 0 -2.617492 -0.393876 -2.362901 24 6 0 -1.313372 -1.478520 -0.635132 25 6 0 -1.573077 -2.722307 -1.504031 26 6 0 -3.070222 -2.800235 -1.926605 27 6 0 -3.718312 -1.398461 -1.954939 28 1 0 -2.106292 -0.761984 -3.257426 29 1 0 -1.349967 -3.601929 -0.881677 30 1 0 -3.061834 -3.192156 -2.952718 31 1 0 -4.556115 -1.372946 -2.653115 32 1 0 -1.887140 -1.580608 0.291932 33 8 0 -1.694105 -0.264081 -1.277764 34 8 0 0.038700 -1.367044 -0.201622 35 8 0 -0.792162 -2.706649 -2.680047 36 1 0 0.126822 -2.935935 -2.414735 37 8 0 -3.861326 -3.598515 -1.066050 38 1 0 -3.699845 -4.530576 -1.279708 39 6 0 -3.208374 0.978160 -2.663985 40 8 0 -3.520214 1.061647 -3.950456 41 8 0 -3.360535 1.874655 -1.849306 42 6 0 1.713468 0.277964 0.153732 43 6 0 3.746185 -1.050024 0.055048 44 6 0 3.439951 -1.064063 -1.451157 45 6 0 1.977367 -1.423013 -1.746192 46 6 0 0.973858 -0.543412 -0.923549 47 1 0 2.216073 1.120756 -0.328583 48 1 0 4.087050 -1.823268 -1.907785 49 1 0 1.818790 -1.249105 -2.813293 50 1 0 0.430908 0.136509 -1.574879 51 1 0 3.918915 -2.063749 0.424360 52 8 0 2.652751 -0.541141 0.843482 53 8 0 4.886882 -0.259723 0.240481 54 8 0 3.655382 0.214690 -2.029490 55 1 0 4.532834 0.505985 -1.726026 56 8 0 1.746155 -2.817643 -1.524558 57 1 0 1.399566 -2.905526 -0.619027 58 6 0 0.648053 0.872263 1.081272 59 8 0 0.375751 0.438845 2.311786 60 8 0 -0.056798 1.756704 0.618984 61 6 0 0.987682 -0.683923 3.001039 62 1 0 0.924371 -1.583008 2.389121 63 1 0 2.022661 -0.465363 3.260185 64 1 0 0.388210 -0.791943 3.905496 65 6 0 7.204719 -0.715807 0.721672 66 6 0 7.639106 1.593417 1.111480 67 6 0 6.271015 1.816907 1.783332 68 6 0 5.736776 0.493236 2.373981 69 6 0 5.794592 -0.610865 1.305482 70 1 0 7.888804 -0.993906 1.539249 71 1 0 5.572085 2.156246 1.012350 72 1 0 6.379209 0.200192 3.212985 73 1 0 5.495892 -1.570702 1.738686 74 1 0 7.928376 2.475190 0.531086 75 8 0 7.607817 0.534220 0.161256 76 8 0 8.559696 1.342693 2.154378 77 1 0 9.458571 1.506025 1.829220 78 8 0 6.354510 2.857957 2.728888 79 1 0 7.100785 2.642986 3.314033 80 8 0 4.432001 0.618483 2.902336 81 1 0 3.817475 0.584897 2.147486 82 6 0 7.283260 -1.807168 -0.357041 83 8 0 8.384354 -1.911112 -1.114295 84 8 0 6.373850 -2.592492 -0.519442 85 6 0 9.584589 -1.147416 -0.903614 86 1 0 10.375693 -1.728509 -1.379457 87 1 0 9.498982 -0.166981 -1.374275 88 1 0 9.810619 -1.029913 0.159611 89 6 0 -4.201598 2.259821 -4.389622 90 1 0 -5.226533 2.248973 -4.012231 91 1 0 -3.674402 3.146323 -4.032823 92 1 0 -4.193549 2.209999 -5.477146 93 19 0 -2.711230 1.646298 0.741580 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1054561 0.0228271 0.0206718 Leave Link 202 at Thu Oct 23 05:24:50 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8774.0621992120 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:24:50 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.84D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 763 765 775 775 776 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:24:53 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:24:54 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.006007 0.002679 -0.003132 Rot= 1.000000 0.000042 0.000165 0.000132 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87385626266 Leave Link 401 at Thu Oct 23 05:25:11 2014, MaxMem= 1048576000 cpu: 142.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.08140134785 DIIS: error= 1.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.08140134785 IErMin= 1 ErrMin= 1.12D-03 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-03 BMatP= 5.91D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 GapD= 0.900 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.64D-04 MaxDP=1.53D-02 OVMax= 1.79D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.64D-04 CP: 1.00D+00 E= -3496.09248797825 Delta-E= -0.011086630398 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09248797825 IErMin= 2 ErrMin= 1.65D-04 ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 5.91D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: -0.486D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.485D-01 0.105D+01 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=3.35D-05 MaxDP=2.29D-03 DE=-1.11D-02 OVMax= 4.56D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.21D-05 CP: 1.00D+00 1.06D+00 E= -3496.09243174217 Delta-E= 0.000056236078 Rises=F Damp=F DIIS: error= 2.35D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09248797825 IErMin= 2 ErrMin= 1.65D-04 ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-04 BMatP= 1.51D-04 IDIUse=3 WtCom= 3.95D-01 WtEn= 6.05D-01 Coeff-Com: -0.488D-01 0.656D+00 0.393D+00 Coeff-En: 0.000D+00 0.580D+00 0.420D+00 Coeff: -0.193D-01 0.610D+00 0.409D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=2.13D-03 DE= 5.62D-05 OVMax= 3.70D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.30D-06 CP: 1.00D+00 1.07D+00 3.93D-01 E= -3496.09266355130 Delta-E= -0.000231809132 Rises=F Damp=F DIIS: error= 7.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09266355130 IErMin= 4 ErrMin= 7.63D-05 ErrMax= 7.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-05 BMatP= 1.51D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-01 0.206D+00 0.241D+00 0.571D+00 Coeff: -0.187D-01 0.206D+00 0.241D+00 0.571D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=5.57D-06 MaxDP=8.09D-04 DE=-2.32D-04 OVMax= 1.19D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.85D-06 CP: 1.00D+00 1.08D+00 4.85D-01 7.13D-01 E= -3496.09267936384 Delta-E= -0.000015812533 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09267936384 IErMin= 5 ErrMin= 2.60D-05 ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-06 BMatP= 2.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-02 0.541D-01 0.110D+00 0.376D+00 0.466D+00 Coeff: -0.603D-02 0.541D-01 0.110D+00 0.376D+00 0.466D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.36D-04 DE=-1.58D-05 OVMax= 3.67D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 1.08D+00 4.94D-01 7.93D-01 6.06D-01 E= -3496.09268198971 Delta-E= -0.000002625875 Rises=F Damp=F DIIS: error= 4.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09268198971 IErMin= 6 ErrMin= 4.74D-06 ErrMax= 4.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 3.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-03-0.371D-02 0.173D-01 0.927D-01 0.195D+00 0.699D+00 Coeff: -0.270D-03-0.371D-02 0.173D-01 0.927D-01 0.195D+00 0.699D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=4.75D-07 MaxDP=4.64D-05 DE=-2.63D-06 OVMax= 7.17D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.64D-07 CP: 1.00D+00 1.08D+00 4.97D-01 8.06D-01 6.42D-01 CP: 7.79D-01 E= -3496.09268205840 Delta-E= -0.000000068689 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09268205840 IErMin= 7 ErrMin= 2.45D-06 ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-03-0.789D-02-0.361D-03 0.191D-01 0.728D-01 0.424D+00 Coeff-Com: 0.492D+00 Coeff: 0.431D-03-0.789D-02-0.361D-03 0.191D-01 0.728D-01 0.424D+00 Coeff: 0.492D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=2.25D-05 DE=-6.87D-08 OVMax= 6.48D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.08D+00 4.97D-01 8.09D-01 6.51D-01 CP: 8.33D-01 6.22D-01 E= -3496.09268208156 Delta-E= -0.000000023163 Rises=F Damp=F DIIS: error= 9.74D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09268208156 IErMin= 8 ErrMin= 9.74D-07 ErrMax= 9.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-09 BMatP= 2.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-03-0.427D-02-0.244D-02-0.664D-03 0.185D-01 0.164D+00 Coeff-Com: 0.296D+00 0.529D+00 Coeff: 0.289D-03-0.427D-02-0.244D-02-0.664D-03 0.185D-01 0.164D+00 Coeff: 0.296D+00 0.529D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=7.41D-08 MaxDP=8.74D-06 DE=-2.32D-08 OVMax= 2.10D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.20D-08 CP: 1.00D+00 1.08D+00 4.97D-01 8.10D-01 6.54D-01 CP: 8.47D-01 6.91D-01 7.20D-01 E= -3496.09268208454 Delta-E= -0.000000002972 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09268208454 IErMin= 9 ErrMin= 2.71D-07 ErrMax= 2.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-10 BMatP= 3.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.804D-04-0.932D-03-0.122D-02-0.359D-02-0.215D-02 0.180D-01 Coeff-Com: 0.797D-01 0.284D+00 0.627D+00 Coeff: 0.804D-04-0.932D-03-0.122D-02-0.359D-02-0.215D-02 0.180D-01 Coeff: 0.797D-01 0.284D+00 0.627D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=2.14D-06 DE=-2.97D-09 OVMax= 5.42D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 1.00D+00 1.08D+00 4.97D-01 8.10D-01 6.55D-01 CP: 8.52D-01 7.00D-01 7.85D-01 7.47D-01 E= -3496.09268208467 Delta-E= -0.000000000133 Rises=F Damp=F DIIS: error= 9.81D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09268208467 IErMin=10 ErrMin= 9.81D-08 ErrMax= 9.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-11 BMatP= 3.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-04-0.117D-04-0.342D-03-0.167D-02-0.291D-02-0.770D-02 Coeff-Com: 0.948D-02 0.844D-01 0.325D+00 0.594D+00 Coeff: 0.105D-04-0.117D-04-0.342D-03-0.167D-02-0.291D-02-0.770D-02 Coeff: 0.948D-02 0.844D-01 0.325D+00 0.594D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=9.12D-09 MaxDP=9.05D-07 DE=-1.33D-10 OVMax= 1.32D-06 SCF Done: E(RB3LYP) = -3496.09268208 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0075 KE= 3.470104691146D+03 PE=-2.572149557102D+04 EE= 9.981235998576D+03 Leave Link 502 at Thu Oct 23 05:29:49 2014, MaxMem= 1048576000 cpu: 2211.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:29:50 2014, MaxMem= 1048576000 cpu: 5.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:29:50 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:31:04 2014, MaxMem= 1048576000 cpu: 594.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.08406768D+00 6.68595093D-01 5.23145227D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000736792 0.001613865 0.001405987 2 6 -0.000043198 0.000427343 0.000770743 3 6 -0.000253215 -0.000743505 0.000301536 4 6 0.000120639 0.000098536 0.000115243 5 6 0.000540880 -0.000504759 -0.000196014 6 1 -0.000133865 0.000316286 -0.000275108 7 1 -0.000161791 -0.000151789 -0.000001126 8 1 -0.000032702 -0.000148845 0.000172206 9 1 0.000167743 -0.000273649 -0.000276335 10 8 0.000564329 0.000065922 -0.001650753 11 8 0.000485217 -0.000464325 0.000705326 12 8 0.000647656 -0.000182482 -0.001015972 13 1 -0.000006964 0.000006085 0.000279401 14 8 0.000465161 0.000130382 -0.000260666 15 1 -0.000084223 0.000142254 -0.000099961 16 6 0.000030525 0.000075461 -0.000524596 17 8 -0.000274831 -0.000573204 0.000222844 18 8 -0.000870202 0.000615734 0.000906633 19 6 -0.000004388 -0.000163614 -0.000175351 20 1 0.000007522 0.000054654 0.000028398 21 1 0.000001182 0.000006288 0.000044667 22 1 0.000027879 0.000021877 -0.000044001 23 6 -0.001789153 -0.001374058 0.000279838 24 6 -0.001248631 0.000536881 -0.000659689 25 6 -0.000642868 0.000328213 0.001034982 26 6 -0.000607453 0.000482637 0.000617521 27 6 0.000181366 -0.000754531 -0.000851606 28 1 -0.000152826 -0.000043635 -0.000169042 29 1 -0.000272655 -0.000085565 0.000133959 30 1 -0.000221810 0.000463186 -0.000098006 31 1 0.000011625 0.000484651 0.000248874 32 1 0.000106535 -0.000194900 0.000730715 33 8 -0.001761860 -0.000007100 -0.000850899 34 8 -0.000114528 -0.001182373 -0.000866090 35 8 0.001773165 -0.001004514 0.000298216 36 1 0.000597372 0.000485422 -0.002141909 37 8 -0.000151190 0.000246268 0.000035608 38 1 0.000157216 -0.000085044 0.000100231 39 6 0.006462867 0.003128967 0.000827742 40 8 -0.001646445 -0.000968227 -0.000128328 41 8 -0.002901037 -0.001728885 -0.000289387 42 6 0.000735177 0.000111468 -0.000192129 43 6 -0.000896712 -0.001011366 0.000420379 44 6 0.000135210 -0.000030084 -0.000385198 45 6 -0.000423311 -0.000751221 0.001044634 46 6 0.000676035 0.000921488 0.000220058 47 1 -0.000076728 0.000299822 -0.000334109 48 1 0.000037381 0.000025828 0.000085160 49 1 -0.000191322 -0.000306158 0.000123766 50 1 0.000448045 0.000325747 -0.000083732 51 1 0.000091923 0.000294858 -0.000182587 52 8 0.000267318 -0.000325176 0.000825488 53 8 -0.000115021 0.000615149 0.000059928 54 8 -0.000120110 0.000368258 -0.000025597 55 1 0.000071557 0.000018249 0.000009726 56 8 -0.000289021 0.000455326 -0.000080768 57 1 0.000146104 0.000197056 0.000193735 58 6 -0.002050979 -0.002716894 -0.000254089 59 8 0.001143398 0.000582265 0.000348090 60 8 0.001715428 0.001427199 0.000621716 61 6 -0.000019525 0.000456313 -0.000549817 62 1 0.000076753 0.000172149 0.000031151 63 1 0.000253732 0.000187269 -0.000054795 64 1 -0.000003650 -0.000152718 -0.000048853 65 6 0.000514385 -0.000733596 0.000363651 66 6 -0.000134967 0.000372496 0.000179046 67 6 0.000101021 -0.000084704 0.000028244 68 6 -0.000252733 0.000007386 -0.000124762 69 6 0.000083339 -0.000188631 0.000049455 70 1 0.000155292 0.000045668 -0.000059353 71 1 -0.000003975 0.000022542 0.000116632 72 1 -0.000109894 -0.000112495 0.000004731 73 1 0.000112064 0.000245335 0.000097037 74 1 0.000017924 -0.000026671 0.000101263 75 8 -0.000490462 0.000191380 -0.000005526 76 8 -0.000137783 -0.000000848 -0.000069082 77 1 0.000153473 -0.000019477 -0.000036227 78 8 -0.000108782 0.000189254 -0.000136144 79 1 0.000064423 -0.000110136 0.000076274 80 8 -0.000359853 -0.000200427 -0.000210058 81 1 -0.000155365 0.000470987 0.000038419 82 6 -0.000426880 0.001434548 -0.001001146 83 8 -0.000410016 -0.000872463 0.000385213 84 8 0.000666986 -0.000215958 -0.000052314 85 6 0.000327475 0.000092268 -0.000142323 86 1 -0.000061795 -0.000106619 -0.000035641 87 1 0.000019176 -0.000205785 0.000090352 88 1 -0.000036292 -0.000090254 0.000027449 89 6 -0.000098089 0.000224439 0.000057838 90 1 -0.000078123 -0.000181223 -0.000045580 91 1 0.000115820 -0.000091337 -0.000201833 92 1 -0.000115020 0.000103350 -0.000046393 93 19 0.000800718 -0.000419766 0.000072794 ------------------------------------------------------------------- Cartesian Forces: Max 0.006462867 RMS 0.000729153 Leave Link 716 at Thu Oct 23 05:31:04 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005883201 RMS 0.000688955 Search for a local minimum. Step number 35 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .68896D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 DE= -2.95D-04 DEPred=-6.65D-04 R= 4.45D-01 Trust test= 4.45D-01 RLast= 2.45D-01 DXMaxT set to 1.35D+00 ITU= 0 1 0 0 0 1 1 0 1 -1 1 0 1 0 1 1 0 -1 1 1 ITU= 1 1 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00201 0.00251 0.00330 0.00382 0.00406 Eigenvalues --- 0.00462 0.00506 0.00541 0.00604 0.00626 Eigenvalues --- 0.00713 0.00908 0.01182 0.01250 0.01346 Eigenvalues --- 0.01358 0.01366 0.01439 0.01497 0.01517 Eigenvalues --- 0.01545 0.01559 0.01568 0.01590 0.01598 Eigenvalues --- 0.01646 0.01671 0.01691 0.01705 0.01733 Eigenvalues --- 0.01807 0.01832 0.01938 0.02136 0.02219 Eigenvalues --- 0.02242 0.02338 0.02448 0.02517 0.02714 Eigenvalues --- 0.02856 0.02900 0.02987 0.03151 0.03264 Eigenvalues --- 0.03303 0.03685 0.03748 0.03976 0.04068 Eigenvalues --- 0.04295 0.04352 0.04432 0.04457 0.04633 Eigenvalues --- 0.04656 0.04700 0.04824 0.04857 0.04870 Eigenvalues --- 0.04901 0.05015 0.05112 0.05133 0.05198 Eigenvalues --- 0.05288 0.05368 0.05398 0.05489 0.05542 Eigenvalues --- 0.05640 0.05769 0.05782 0.05921 0.06293 Eigenvalues --- 0.06436 0.06546 0.06590 0.06652 0.06757 Eigenvalues --- 0.06806 0.06873 0.07047 0.07096 0.07152 Eigenvalues --- 0.07230 0.07276 0.07351 0.07419 0.07589 Eigenvalues --- 0.07602 0.07725 0.08043 0.08520 0.08703 Eigenvalues --- 0.09002 0.09190 0.09330 0.10104 0.10176 Eigenvalues --- 0.10301 0.10325 0.10380 0.10450 0.10568 Eigenvalues --- 0.10774 0.10816 0.10850 0.10954 0.11054 Eigenvalues --- 0.11437 0.11501 0.12475 0.12622 0.13303 Eigenvalues --- 0.13608 0.14101 0.14597 0.14876 0.15449 Eigenvalues --- 0.15857 0.15930 0.15940 0.15955 0.15970 Eigenvalues --- 0.15985 0.15990 0.15994 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16011 Eigenvalues --- 0.16019 0.16023 0.16032 0.16072 0.16124 Eigenvalues --- 0.16370 0.16746 0.17185 0.17324 0.17647 Eigenvalues --- 0.17703 0.18011 0.18136 0.18788 0.19161 Eigenvalues --- 0.19559 0.19902 0.19985 0.20019 0.20393 Eigenvalues --- 0.20675 0.21099 0.21533 0.21994 0.23123 Eigenvalues --- 0.23815 0.24136 0.24322 0.24603 0.24810 Eigenvalues --- 0.24916 0.24978 0.25173 0.25231 0.25370 Eigenvalues --- 0.25445 0.25577 0.25926 0.26036 0.26155 Eigenvalues --- 0.26312 0.26524 0.26597 0.26810 0.27011 Eigenvalues --- 0.27427 0.27935 0.28288 0.28770 0.28989 Eigenvalues --- 0.29602 0.29808 0.30157 0.30884 0.30924 Eigenvalues --- 0.31366 0.31449 0.31464 0.31570 0.31653 Eigenvalues --- 0.31707 0.31751 0.31768 0.31784 0.31899 Eigenvalues --- 0.31930 0.31935 0.31956 0.32029 0.32158 Eigenvalues --- 0.32240 0.32502 0.32982 0.33999 0.34025 Eigenvalues --- 0.34057 0.34070 0.34132 0.34167 0.34231 Eigenvalues --- 0.34238 0.34242 0.34251 0.34318 0.34384 Eigenvalues --- 0.34392 0.35380 0.37339 0.38063 0.39104 Eigenvalues --- 0.39525 0.39924 0.40610 0.40750 0.41299 Eigenvalues --- 0.41535 0.41927 0.42530 0.43035 0.43217 Eigenvalues --- 0.43477 0.43804 0.43918 0.44042 0.44095 Eigenvalues --- 0.44210 0.44686 0.45406 0.45560 0.45752 Eigenvalues --- 0.46033 0.46404 0.46537 0.47660 0.49845 Eigenvalues --- 0.50053 0.51959 0.52678 0.54278 0.54583 Eigenvalues --- 0.55368 0.56176 0.56745 0.57472 0.57638 Eigenvalues --- 0.57710 0.58065 0.58165 0.58255 0.58312 Eigenvalues --- 0.65912 0.68609 0.76092 0.90201 0.94745 Eigenvalues --- 0.96535 0.98742 4.08375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 RFO step: Lambda=-3.36010681D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 2.95D-04 SmlDif= 1.00D-05 RMS Error= 0.1200545786D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.66876 0.33124 Iteration 1 RMS(Cart)= 0.03461995 RMS(Int)= 0.00023643 Iteration 2 RMS(Cart)= 0.00087371 RMS(Int)= 0.00002411 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002411 ITry= 1 IFail=0 DXMaxC= 1.80D-01 DCOld= 1.00D+10 DXMaxT= 1.35D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53616 -0.00018 -0.00005 -0.00006 -0.00010 2.53607 R2 2.58084 0.00177 0.00049 0.00070 0.00120 2.58204 R3 2.82834 -0.00044 0.00012 -0.00054 -0.00042 2.82792 R4 7.10655 -0.00004 -0.00581 0.01155 0.00573 7.11228 R5 2.88890 -0.00006 0.00021 0.00054 0.00074 2.88964 R6 2.06973 -0.00001 -0.00001 -0.00021 -0.00022 2.06951 R7 2.74489 0.00106 0.00015 0.00069 0.00084 2.74573 R8 2.63271 -0.00073 -0.00041 -0.00022 -0.00063 2.63208 R9 2.91732 -0.00074 0.00021 -0.00126 -0.00106 2.91627 R10 2.06578 -0.00008 0.00018 -0.00078 -0.00060 2.06518 R11 2.67919 0.00046 -0.00030 0.00079 0.00049 2.67968 R12 2.85313 -0.00032 -0.00069 0.00159 0.00090 2.85403 R13 2.07651 0.00005 0.00008 -0.00018 -0.00010 2.07641 R14 2.69793 -0.00048 -0.00005 -0.00021 -0.00026 2.69767 R15 2.04855 0.00001 0.00003 -0.00011 -0.00008 2.04847 R16 2.69616 0.00010 -0.00030 0.00105 0.00076 2.69692 R17 1.83630 0.00016 0.00001 0.00023 0.00024 1.83654 R18 1.83385 0.00003 -0.00003 0.00021 0.00018 1.83403 R19 2.51178 -0.00004 -0.00158 0.00258 0.00100 2.51278 R20 2.30963 0.00013 -0.00084 0.00193 0.00111 2.31074 R21 6.78009 -0.00007 -0.00809 0.01627 0.00817 6.78826 R22 2.73503 -0.00015 0.00055 -0.00085 -0.00030 2.73473 R23 5.15612 0.00109 -0.00690 0.01504 0.00816 5.16427 R24 2.05724 0.00002 -0.00001 -0.00004 -0.00005 2.05719 R25 2.06321 0.00003 -0.00002 0.00014 0.00012 2.06333 R26 2.06391 0.00005 -0.00003 0.00024 0.00021 2.06412 R27 2.91987 -0.00119 -0.00020 -0.00137 -0.00156 2.91831 R28 2.06750 0.00008 0.00008 -0.00007 0.00001 2.06752 R29 2.70370 -0.00067 0.00013 -0.00143 -0.00130 2.70240 R30 2.87976 -0.00027 0.00005 -0.00047 -0.00042 2.87934 R31 2.90885 0.00010 0.00032 -0.00094 -0.00062 2.90823 R32 2.06930 0.00058 0.00024 0.00005 0.00029 2.06958 R33 2.69430 0.00042 -0.00063 0.00282 0.00218 2.69648 R34 2.69142 0.00117 0.00046 -0.00188 -0.00142 2.69001 R35 2.94342 0.00014 0.00026 0.00036 0.00062 2.94404 R36 2.07942 0.00009 0.00000 -0.00010 -0.00010 2.07932 R37 2.66785 0.00284 0.00050 0.00085 0.00135 2.66920 R38 2.91887 -0.00122 -0.00020 -0.00011 -0.00031 2.91857 R39 2.07576 -0.00008 0.00009 -0.00036 -0.00027 2.07549 R40 2.67492 -0.00001 -0.00019 0.00016 -0.00003 2.67489 R41 2.06146 -0.00016 -0.00002 -0.00042 -0.00044 2.06102 R42 2.72151 0.00071 -0.00026 0.00091 0.00065 2.72216 R43 1.85876 -0.00013 -0.00035 0.00011 -0.00024 1.85852 R44 1.83261 0.00009 -0.00002 0.00028 0.00026 1.83287 R45 2.50645 0.00073 0.00002 0.00044 0.00047 2.50692 R46 2.30714 -0.00110 -0.00026 0.00008 -0.00018 2.30696 R47 2.73376 0.00020 0.00018 -0.00052 -0.00034 2.73341 R48 2.91668 0.00126 -0.00018 0.00125 0.00107 2.91776 R49 2.06624 0.00034 0.00017 -0.00023 -0.00006 2.06618 R50 2.69174 -0.00003 -0.00002 -0.00036 -0.00038 2.69136 R51 2.89605 -0.00073 -0.00089 0.00147 0.00058 2.89663 R52 2.90467 -0.00045 -0.00001 -0.00037 -0.00038 2.90429 R53 2.06479 -0.00032 0.00011 -0.00128 -0.00117 2.06362 R54 2.72290 -0.00119 0.00063 -0.00215 -0.00151 2.72139 R55 2.64572 -0.00011 -0.00060 0.00135 0.00075 2.64647 R56 2.90000 -0.00033 0.00044 -0.00111 -0.00068 2.89933 R57 2.07323 -0.00003 0.00009 -0.00031 -0.00022 2.07301 R58 2.68320 0.00035 -0.00007 0.00026 0.00019 2.68340 R59 2.96240 -0.00064 0.00080 -0.00255 -0.00177 2.96063 R60 2.06499 -0.00014 0.00018 -0.00065 -0.00046 2.06453 R61 2.70407 -0.00059 -0.00143 0.00203 0.00059 2.70467 R62 2.05391 0.00003 0.00042 -0.00098 -0.00056 2.05336 R63 2.72636 -0.00055 -0.00024 0.00026 0.00002 2.72638 R64 1.83884 0.00007 -0.00007 0.00030 0.00023 1.83906 R65 1.83978 0.00011 -0.00001 0.00024 0.00023 1.84000 R66 2.51849 -0.00095 0.00081 -0.00219 -0.00139 2.51711 R67 2.30884 -0.00019 -0.00012 0.00061 0.00048 2.30933 R68 2.74508 -0.00068 0.00007 -0.00058 -0.00051 2.74456 R69 2.05868 -0.00016 -0.00013 0.00017 0.00004 2.05872 R70 2.05807 0.00027 0.00015 -0.00013 0.00002 2.05809 R71 2.06065 -0.00002 0.00004 -0.00004 0.00000 2.06064 R72 2.89091 0.00021 0.00009 0.00123 0.00132 2.89223 R73 2.08191 0.00004 0.00004 -0.00019 -0.00015 2.08176 R74 2.69849 0.00028 0.00016 -0.00037 -0.00020 2.69828 R75 2.90358 0.00049 0.00011 0.00000 0.00012 2.90370 R76 2.91104 0.00004 -0.00003 -0.00054 -0.00057 2.91047 R77 2.06842 -0.00007 0.00004 -0.00025 -0.00021 2.06821 R78 2.68966 0.00042 -0.00007 0.00010 0.00004 2.68970 R79 2.67113 -0.00006 0.00001 -0.00010 -0.00010 2.67103 R80 2.91923 -0.00006 0.00012 -0.00003 0.00008 2.91931 R81 2.06842 -0.00007 0.00009 -0.00038 -0.00029 2.06813 R82 2.66232 0.00002 -0.00004 0.00005 0.00001 2.66233 R83 2.90555 -0.00005 0.00012 0.00034 0.00045 2.90601 R84 2.07227 -0.00003 0.00009 -0.00030 -0.00021 2.07206 R85 2.67066 0.00044 -0.00026 0.00085 0.00060 2.67126 R86 2.06852 -0.00021 0.00001 -0.00043 -0.00042 2.06810 R87 1.83253 0.00015 -0.00003 0.00030 0.00026 1.83279 R88 1.83754 0.00012 0.00000 0.00024 0.00024 1.83778 R89 1.84049 0.00005 -0.00001 0.00014 0.00013 1.84062 R90 2.53297 -0.00023 0.00028 -0.00072 -0.00044 2.53253 R91 2.29128 -0.00035 0.00006 0.00005 0.00011 2.29138 R92 2.71765 0.00003 -0.00009 0.00034 0.00025 2.71790 R93 2.06140 0.00003 0.00003 -0.00007 -0.00004 2.06136 R94 2.06154 -0.00023 -0.00004 0.00000 -0.00004 2.06150 R95 2.06607 0.00001 0.00000 0.00006 0.00006 2.06613 R96 2.06407 0.00006 0.00003 0.00007 0.00010 2.06418 R97 2.06242 -0.00008 -0.00002 -0.00003 -0.00005 2.06237 R98 2.05733 0.00004 0.00004 -0.00005 -0.00001 2.05733 A1 2.16758 -0.00080 0.00009 -0.00195 -0.00188 2.16569 A2 2.19782 -0.00032 -0.00068 0.00082 0.00015 2.19797 A3 2.69759 0.00046 -0.00164 0.00429 0.00269 2.70028 A4 1.91373 0.00115 0.00073 0.00093 0.00168 1.91541 A5 0.70980 0.00103 0.00384 -0.00553 -0.00170 0.70810 A6 1.91158 0.00071 0.00036 0.00000 0.00037 1.91195 A7 1.90169 0.00047 0.00226 -0.00450 -0.00225 1.89945 A8 2.07226 -0.00284 -0.00112 -0.00010 -0.00123 2.07102 A9 1.87831 -0.00045 -0.00085 0.00264 0.00179 1.88010 A10 1.92610 0.00053 0.00096 -0.00228 -0.00132 1.92479 A11 1.76027 0.00179 -0.00172 0.00481 0.00309 1.76337 A12 1.88724 -0.00036 0.00014 -0.00072 -0.00058 1.88666 A13 1.91371 0.00049 -0.00136 0.00417 0.00282 1.91653 A14 1.95681 -0.00049 0.00137 -0.00286 -0.00149 1.95532 A15 1.87860 -0.00032 -0.00062 0.00014 -0.00048 1.87812 A16 1.95013 0.00102 0.00061 0.00143 0.00205 1.95218 A17 1.87576 -0.00033 -0.00028 -0.00193 -0.00221 1.87355 A18 1.92307 0.00053 -0.00074 0.00300 0.00225 1.92532 A19 1.86790 0.00015 0.00081 -0.00153 -0.00071 1.86719 A20 1.84896 -0.00062 -0.00049 0.00016 -0.00032 1.84864 A21 1.90999 0.00003 -0.00028 0.00145 0.00117 1.91117 A22 1.97059 -0.00010 0.00094 -0.00309 -0.00215 1.96844 A23 1.93986 0.00002 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-0.45757 -0.00011 -0.00504 -0.00002 -0.00506 -0.46263 D159 1.56548 -0.00058 -0.00496 0.00033 -0.00462 1.56087 D160 0.89498 0.00001 -0.00199 0.01958 0.01759 0.91257 D161 2.98448 0.00003 -0.00283 0.02090 0.01806 3.00254 D162 -1.28424 0.00018 -0.00242 0.02041 0.01800 -1.26624 D163 2.96377 -0.00006 -0.00223 0.01952 0.01729 2.98106 D164 -1.22991 -0.00003 -0.00307 0.02084 0.01776 -1.21215 D165 0.78456 0.00012 -0.00266 0.02035 0.01770 0.80225 D166 -1.22786 0.00006 -0.00237 0.02202 0.01966 -1.20820 D167 0.86165 0.00009 -0.00321 0.02334 0.02012 0.88177 D168 2.87612 0.00024 -0.00280 0.02285 0.02006 2.89618 D169 0.85341 0.00015 0.00157 0.00026 0.00185 0.85526 D170 2.98980 -0.00020 0.00190 -0.00420 -0.00233 2.98747 D171 -1.23263 0.00008 0.00192 -0.00205 -0.00013 -1.23276 D172 -2.21763 -0.00098 0.00252 -0.02421 -0.02168 -2.23931 D173 -0.17821 0.00005 0.00377 -0.02778 -0.02401 -0.20221 D174 1.93769 -0.00003 0.00354 -0.02838 -0.02484 1.91285 D175 2.00167 -0.00095 0.00391 -0.02651 -0.02258 1.97908 D176 -2.24210 0.00007 0.00516 -0.03008 -0.02491 -2.26701 D177 -0.12619 -0.00001 0.00492 -0.03067 -0.02575 -0.15194 D178 -0.04431 -0.00072 0.00320 -0.02558 -0.02239 -0.06670 D179 1.99511 0.00030 0.00444 -0.02915 -0.02471 1.97040 D180 -2.17217 0.00022 0.00421 -0.02975 -0.02555 -2.19772 D181 1.65977 0.00002 0.00029 -0.01040 -0.01014 1.64963 D182 -0.52907 -0.00033 -0.00040 -0.00763 -0.00799 -0.53707 D183 -2.60509 -0.00001 -0.00050 -0.00821 -0.00871 -2.61381 D184 2.23091 0.00000 0.00583 -0.00695 -0.00111 2.22980 D185 -1.96080 0.00041 0.00576 -0.00242 0.00333 -1.95747 D186 0.13622 -0.00005 0.00580 -0.00741 -0.00161 0.13460 D187 -0.03361 -0.00035 0.00618 -0.00964 -0.00345 -0.03706 D188 3.02429 0.00161 0.00267 -0.00514 -0.00247 3.02182 D189 -0.92913 0.00021 0.00365 -0.00167 0.00199 -0.92715 D190 1.22007 -0.00002 0.00326 -0.00122 0.00204 1.22211 D191 -2.99776 0.00012 0.00318 -0.00075 0.00242 -2.99533 D192 -3.13186 -0.00003 -0.00041 0.00931 0.00890 -3.12297 D193 1.08295 0.00010 -0.00060 0.00814 0.00754 1.09049 D194 -1.04284 0.00004 -0.00044 0.00949 0.00905 -1.03379 D195 1.05910 0.00011 -0.00046 0.00967 0.00921 1.06831 D196 -1.00928 0.00023 -0.00065 0.00850 0.00785 -1.00143 D197 -3.13506 0.00018 -0.00050 0.00985 0.00936 -3.12570 D198 -1.06574 -0.00003 -0.00038 0.00860 0.00823 -1.05751 D199 -3.13412 0.00010 -0.00056 0.00744 0.00687 -3.12725 D200 1.02328 0.00004 -0.00041 0.00879 0.00839 1.03166 D201 1.05545 -0.00014 0.00120 -0.00218 -0.00098 1.05447 D202 -1.01730 0.00001 0.00105 -0.00162 -0.00057 -1.01787 D203 -3.08290 -0.00045 0.00040 0.00115 0.00155 -3.08135 D204 2.97275 0.00053 0.00426 0.03001 0.03427 3.00701 D205 -0.19177 -0.00012 0.00660 0.01594 0.02253 -0.16923 D206 -1.24653 0.00052 0.00438 0.02947 0.03385 -1.21268 D207 1.87214 -0.00014 0.00672 0.01540 0.02211 1.89426 D208 0.83675 0.00094 0.00499 0.02714 0.03214 0.86890 D209 -2.32776 0.00028 0.00733 0.01307 0.02041 -2.30735 D210 2.95294 -0.00004 0.00020 -0.00009 0.00011 2.95305 D211 0.89117 -0.00001 0.00042 -0.00053 -0.00012 0.89105 D212 -1.12827 0.00003 0.00040 0.00024 0.00063 -1.12764 D213 0.92348 -0.00004 0.00005 0.00051 0.00056 0.92404 D214 -1.13829 -0.00001 0.00026 0.00007 0.00033 -1.13796 D215 3.12546 0.00003 0.00024 0.00084 0.00108 3.12653 D216 -1.22154 -0.00002 0.00043 -0.00051 -0.00008 -1.22162 D217 2.99987 0.00001 0.00064 -0.00095 -0.00031 2.99956 D218 0.98043 0.00004 0.00062 -0.00018 0.00044 0.98087 D219 -1.01949 -0.00023 -0.00093 -0.00260 -0.00353 -1.02301 D220 -3.10972 -0.00014 -0.00097 -0.00197 -0.00294 -3.11267 D221 1.06931 -0.00008 -0.00090 -0.00246 -0.00336 1.06595 D222 -2.79503 -0.00001 0.00187 -0.00269 -0.00082 -2.79585 D223 -0.69522 -0.00003 0.00212 -0.00338 -0.00126 -0.69647 D224 1.33993 -0.00003 0.00218 -0.00300 -0.00081 1.33912 D225 -0.88556 0.00019 0.00040 0.00568 0.00609 -0.87947 D226 1.18170 0.00002 -0.00029 0.00782 0.00754 1.18924 D227 -3.05324 0.00004 0.00020 0.00601 0.00622 -3.04702 D228 1.17024 0.00016 0.00030 0.00590 0.00621 1.17644 D229 -3.04568 -0.00002 -0.00039 0.00804 0.00765 -3.03803 D230 -0.99744 0.00001 0.00010 0.00623 0.00634 -0.99110 D231 -3.05715 0.00012 0.00010 0.00555 0.00565 -3.05150 D232 -0.98988 -0.00006 -0.00059 0.00769 0.00710 -0.98278 D233 1.05836 -0.00003 -0.00010 0.00588 0.00578 1.06414 D234 -0.91136 -0.00006 -0.00042 -0.00219 -0.00261 -0.91396 D235 1.26155 -0.00001 -0.00013 -0.00129 -0.00143 1.26013 D236 -2.94607 -0.00004 -0.00044 -0.00143 -0.00186 -2.94793 D237 -1.13282 -0.00038 0.00033 -0.01528 -0.01496 -1.14778 D238 0.93579 -0.00007 -0.00007 -0.01007 -0.01014 0.92565 D239 3.06034 0.00002 0.00005 -0.01071 -0.01066 3.04967 D240 3.08235 -0.00038 0.00038 -0.01704 -0.01666 3.06569 D241 -1.13222 -0.00007 -0.00001 -0.01183 -0.01184 -1.14406 D242 0.99233 0.00002 0.00011 -0.01247 -0.01236 0.97996 D243 1.05241 -0.00049 0.00011 -0.01560 -0.01548 1.03693 D244 3.12102 -0.00017 -0.00028 -0.01038 -0.01067 3.11036 D245 -1.03761 -0.00008 -0.00016 -0.01102 -0.01119 -1.04880 D246 1.38798 -0.00025 0.00359 -0.01969 -0.01611 1.37187 D247 -0.76698 -0.00032 0.00364 -0.02144 -0.01780 -0.78478 D248 -2.82211 -0.00023 0.00404 -0.02094 -0.01690 -2.83901 D249 0.11622 0.00011 0.00176 -0.00402 -0.00225 0.11397 D250 -3.00284 0.00075 -0.00054 0.00981 0.00927 -2.99357 D251 2.74859 -0.00001 -0.00056 0.00497 0.00441 2.75300 D252 -1.45943 -0.00001 -0.00063 0.00526 0.00462 -1.45481 D253 0.68056 0.00009 -0.00045 0.00499 0.00454 0.68511 Item Value Threshold Converged? Maximum Force 0.005883 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.179840 0.001800 NO RMS Displacement 0.034533 0.001200 NO Predicted change in Energy=-3.797059D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:31:05 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.395741 0.983336 1.061049 2 6 0 -5.415455 -0.827448 -0.192024 3 6 0 -6.511988 -0.584286 -1.229684 4 6 0 -7.834442 -0.324776 -0.477817 5 6 0 -7.627582 0.706181 0.606300 6 1 0 -6.649200 -1.480133 -1.840378 7 1 0 -8.553273 0.057846 -1.215525 8 1 0 -8.473157 1.249458 1.012400 9 1 0 -5.716848 -1.641515 0.475644 10 8 0 -5.258860 0.370990 0.614429 11 8 0 -4.109268 -1.023944 -0.633914 12 8 0 -6.186522 0.480350 -2.107989 13 1 0 -5.835860 1.219103 -1.582839 14 8 0 -8.248163 -1.591076 0.035212 15 1 0 -9.062936 -1.473448 0.549250 16 6 0 -6.038437 2.076251 2.018805 17 8 0 -7.097929 2.603318 2.625266 18 8 0 -4.885607 2.447271 2.187754 19 6 0 -6.838283 3.695959 3.537941 20 1 0 -7.812835 3.968942 3.938961 21 1 0 -6.167682 3.366667 4.334207 22 1 0 -6.389713 4.534563 3.000708 23 6 0 -2.635923 -0.398051 -2.382296 24 6 0 -1.319332 -1.464073 -0.650896 25 6 0 -1.573934 -2.717585 -1.506646 26 6 0 -3.074099 -2.803441 -1.918040 27 6 0 -3.726851 -1.404219 -1.955239 28 1 0 -2.136133 -0.767328 -3.282775 29 1 0 -1.344930 -3.589324 -0.875493 30 1 0 -3.071950 -3.204315 -2.940565 31 1 0 -4.570574 -1.387892 -2.646160 32 1 0 -1.900458 -1.558539 0.272566 33 8 0 -1.698594 -0.257462 -1.311459 34 8 0 0.027026 -1.342740 -0.204890 35 8 0 -0.799046 -2.714096 -2.687595 36 1 0 0.122963 -2.940092 -2.430551 37 8 0 -3.857031 -3.595983 -1.044825 38 1 0 -3.691049 -4.529742 -1.247981 39 6 0 -3.233643 0.971826 -2.678544 40 8 0 -3.550395 1.052943 -3.964222 41 8 0 -3.429142 1.850146 -1.853523 42 6 0 1.723645 0.271606 0.177956 43 6 0 3.753619 -1.053309 0.038662 44 6 0 3.433306 -1.041402 -1.464426 45 6 0 1.968960 -1.401663 -1.747001 46 6 0 0.974978 -0.522317 -0.914358 47 1 0 2.226163 1.123605 -0.287921 48 1 0 4.078684 -1.789223 -1.941538 49 1 0 1.799652 -1.228394 -2.812304 50 1 0 0.444413 0.175115 -1.556828 51 1 0 3.935989 -2.071569 0.388521 52 8 0 2.664689 -0.564343 0.844285 53 8 0 4.890320 -0.257765 0.229139 54 8 0 3.635296 0.249342 -2.020803 55 1 0 4.514536 0.540053 -1.721598 56 8 0 1.740543 -2.796797 -1.523614 57 1 0 1.410482 -2.885997 -0.611927 58 6 0 0.666547 0.849341 1.125764 59 8 0 0.417615 0.403741 2.356082 60 8 0 -0.052249 1.731552 0.680314 61 6 0 1.047414 -0.720680 3.025695 62 1 0 0.981293 -1.614461 2.406314 63 1 0 2.084559 -0.497246 3.271739 64 1 0 0.462260 -0.842100 3.937794 65 6 0 7.215371 -0.709247 0.698217 66 6 0 7.648657 1.591581 1.135204 67 6 0 6.278957 1.803795 1.806746 68 6 0 5.739363 0.470244 2.369769 69 6 0 5.804863 -0.618007 1.285229 70 1 0 7.899680 -1.003464 1.509839 71 1 0 5.583532 2.159661 1.040277 72 1 0 6.373273 0.163111 3.210069 73 1 0 5.511871 -1.584619 1.706550 74 1 0 7.940902 2.484374 0.573662 75 8 0 7.618300 0.551944 0.163559 76 8 0 8.565298 1.318840 2.175983 77 1 0 9.465744 1.486447 1.856995 78 8 0 6.361123 2.826224 2.772528 79 1 0 7.103851 2.597657 3.357243 80 8 0 4.429664 0.588640 2.888272 81 1 0 3.822204 0.583615 2.126912 82 6 0 7.297445 -1.778006 -0.402722 83 8 0 8.414939 -1.888263 -1.134207 84 8 0 6.380967 -2.547656 -0.597598 85 6 0 9.623717 -1.152650 -0.876726 86 1 0 10.415227 -1.736499 -1.348458 87 1 0 9.567155 -0.159413 -1.324315 88 1 0 9.826258 -1.066059 0.194204 89 6 0 -4.266848 2.232645 -4.396942 90 1 0 -5.292296 2.186132 -4.023517 91 1 0 -3.769569 3.132623 -4.031131 92 1 0 -4.253718 2.192109 -5.484797 93 19 0 -2.716857 1.693660 0.705569 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1054335 0.0227508 0.0206017 Leave Link 202 at Thu Oct 23 05:31:05 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8767.3538678077 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:31:05 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.84D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 763 765 775 775 775 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:31:08 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:31:08 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.001521 0.006436 -0.006076 Rot= 1.000000 -0.000142 -0.000009 0.000086 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87428057267 Leave Link 401 at Thu Oct 23 05:31:26 2014, MaxMem= 1048576000 cpu: 140.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.08574849879 DIIS: error= 9.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.08574849879 IErMin= 1 ErrMin= 9.61D-04 ErrMax= 9.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-03 BMatP= 3.95D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.905 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=9.74D-03 OVMax= 1.14D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.25D-04 CP: 1.00D+00 E= -3496.09295197163 Delta-E= -0.007203472838 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09295197163 IErMin= 2 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-05 BMatP= 3.95D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.522D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.521D-01 0.105D+01 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=2.06D-03 DE=-7.20D-03 OVMax= 2.40D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.53D-05 CP: 1.00D+00 1.06D+00 E= -3496.09291926391 Delta-E= 0.000032707723 Rises=F Damp=F DIIS: error= 2.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09295197163 IErMin= 2 ErrMin= 1.49D-04 ErrMax= 2.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-04 BMatP= 8.91D-05 IDIUse=3 WtCom= 4.11D-01 WtEn= 5.89D-01 Coeff-Com: -0.482D-01 0.662D+00 0.386D+00 Coeff-En: 0.000D+00 0.579D+00 0.421D+00 Coeff: -0.198D-01 0.613D+00 0.407D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=2.15D-03 DE= 3.27D-05 OVMax= 2.36D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.21D-06 CP: 1.00D+00 1.07D+00 4.15D-01 E= -3496.09305545979 Delta-E= -0.000136195884 Rises=F Damp=F DIIS: error= 6.95D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09305545979 IErMin= 4 ErrMin= 6.95D-05 ErrMax= 6.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 8.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-01 0.216D+00 0.249D+00 0.554D+00 Coeff: -0.189D-01 0.216D+00 0.249D+00 0.554D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=4.40D-06 MaxDP=5.89D-04 DE=-1.36D-04 OVMax= 8.48D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.15D-06 CP: 1.00D+00 1.08D+00 4.85D-01 6.57D-01 E= -3496.09306607503 Delta-E= -0.000010615235 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09306607503 IErMin= 5 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 1.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-02 0.550D-01 0.112D+00 0.361D+00 0.478D+00 Coeff: -0.584D-02 0.550D-01 0.112D+00 0.361D+00 0.478D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=1.32D-04 DE=-1.06D-05 OVMax= 1.97D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.07D-07 CP: 1.00D+00 1.08D+00 4.98D-01 7.35D-01 5.95D-01 E= -3496.09306769774 Delta-E= -0.000001622719 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09306769774 IErMin= 6 ErrMin= 3.82D-06 ErrMax= 3.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-08 BMatP= 2.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-03-0.584D-03 0.223D-01 0.982D-01 0.208D+00 0.673D+00 Coeff: -0.496D-03-0.584D-03 0.223D-01 0.982D-01 0.208D+00 0.673D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=2.59D-05 DE=-1.62D-06 OVMax= 3.40D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.64D-07 CP: 1.00D+00 1.08D+00 5.03D-01 7.46D-01 6.24D-01 CP: 7.60D-01 E= -3496.09306774153 Delta-E= -0.000000043783 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09306774153 IErMin= 7 ErrMin= 1.73D-06 ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 6.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-03-0.669D-02 0.755D-03 0.176D-01 0.691D-01 0.380D+00 Coeff-Com: 0.539D+00 Coeff: 0.349D-03-0.669D-02 0.755D-03 0.176D-01 0.691D-01 0.380D+00 Coeff: 0.539D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=1.14D-05 DE=-4.38D-08 OVMax= 2.09D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.54D-08 CP: 1.00D+00 1.08D+00 5.02D-01 7.48D-01 6.35D-01 CP: 8.12D-01 5.83D-01 E= -3496.09306775231 Delta-E= -0.000000010778 Rises=F Damp=F DIIS: error= 5.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09306775231 IErMin= 8 ErrMin= 5.31D-07 ErrMax= 5.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-03-0.357D-02-0.128D-02 0.184D-02 0.212D-01 0.149D+00 Coeff-Com: 0.288D+00 0.544D+00 Coeff: 0.222D-03-0.357D-02-0.128D-02 0.184D-02 0.212D-01 0.149D+00 Coeff: 0.288D+00 0.544D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=4.80D-08 MaxDP=5.24D-06 DE=-1.08D-08 OVMax= 1.32D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.61D-08 CP: 1.00D+00 1.08D+00 5.02D-01 7.48D-01 6.37D-01 CP: 8.18D-01 6.38D-01 6.91D-01 E= -3496.09306775365 Delta-E= -0.000000001344 Rises=F Damp=F DIIS: error= 3.37D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09306775365 IErMin= 9 ErrMin= 3.37D-07 ErrMax= 3.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.790D-04-0.105D-02-0.977D-03-0.225D-02 0.437D-03 0.235D-01 Coeff-Com: 0.867D-01 0.371D+00 0.523D+00 Coeff: 0.790D-04-0.105D-02-0.977D-03-0.225D-02 0.437D-03 0.235D-01 Coeff: 0.867D-01 0.371D+00 0.523D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=2.80D-06 DE=-1.34D-09 OVMax= 4.86D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.08D+00 5.02D-01 7.48D-01 6.37D-01 CP: 8.20D-01 6.48D-01 7.80D-01 6.08D-01 E= -3496.09306775317 Delta-E= 0.000000000484 Rises=F Damp=F DIIS: error= 9.54D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3496.09306775365 IErMin=10 ErrMin= 9.54D-08 ErrMax= 9.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-11 BMatP= 3.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-04-0.176D-03-0.374D-03-0.137D-02-0.195D-02-0.284D-02 Coeff-Com: 0.174D-01 0.150D+00 0.295D+00 0.545D+00 Coeff: 0.187D-04-0.176D-03-0.374D-03-0.137D-02-0.195D-02-0.284D-02 Coeff: 0.174D-01 0.150D+00 0.295D+00 0.545D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=6.42D-09 MaxDP=7.04D-07 DE= 4.84D-10 OVMax= 1.24D-06 SCF Done: E(RB3LYP) = -3496.09306775 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0075 KE= 3.470094522397D+03 PE=-2.570824045050D+04 EE= 9.974698992545D+03 Leave Link 502 at Thu Oct 23 05:35:32 2014, MaxMem= 1048576000 cpu: 1967.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:35:33 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:35:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:36:45 2014, MaxMem= 1048576000 cpu: 568.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.01782268D+00 7.11056570D-01 5.13840898D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000311763 0.001395710 0.000867219 2 6 -0.000037459 0.000632758 0.000012779 3 6 -0.000017072 -0.000518652 0.000209927 4 6 -0.000066624 0.000389822 0.000228691 5 6 0.000422011 -0.000764155 -0.000244020 6 1 -0.000086782 -0.000003053 -0.000129573 7 1 -0.000262977 -0.000044400 0.000057390 8 1 -0.000084717 -0.000096760 0.000152578 9 1 0.000070907 -0.000165795 -0.000018307 10 8 0.000526358 -0.000200453 -0.001163056 11 8 0.000185964 -0.000944956 0.001033205 12 8 -0.000092081 -0.000122954 -0.000507337 13 1 0.000315523 -0.000041564 0.000124079 14 8 0.000308695 -0.000004496 -0.000201697 15 1 -0.000002014 0.000115195 -0.000138587 16 6 0.000707043 0.000462869 -0.000161734 17 8 -0.000011276 -0.000688899 -0.000068480 18 8 -0.001669009 0.000205102 0.000616288 19 6 0.000087825 -0.000084154 -0.000139683 20 1 -0.000039932 0.000025487 0.000004929 21 1 -0.000009440 0.000020419 0.000007603 22 1 0.000003348 -0.000016030 0.000018017 23 6 0.000815662 -0.000536574 0.000008267 24 6 -0.000767672 0.001269520 -0.000650566 25 6 0.000271455 0.000193864 0.000904801 26 6 -0.000116203 0.000429722 0.000270306 27 6 -0.000550450 0.000361268 -0.000507501 28 1 0.000023808 -0.000266671 -0.000074644 29 1 -0.000305087 -0.000109601 0.000146745 30 1 -0.000244280 0.000401547 -0.000207686 31 1 -0.000034020 0.000298408 0.000143014 32 1 0.000091214 -0.000031759 0.000576040 33 8 -0.000770488 -0.000425868 0.000038664 34 8 0.000351918 -0.001544732 -0.000888296 35 8 0.001199060 -0.000762139 0.000060150 36 1 0.000066692 0.000802193 -0.001044176 37 8 -0.000149933 0.000282959 0.000038296 38 1 0.000168743 0.000062732 0.000069049 39 6 0.000559809 0.000013657 0.000706724 40 8 -0.000238019 0.000047919 -0.000175993 41 8 -0.000423475 -0.000279606 -0.001279911 42 6 0.000209224 0.000567756 -0.000111163 43 6 -0.000597570 -0.000124408 0.000361340 44 6 0.000101833 -0.000155330 -0.000212879 45 6 -0.000657192 -0.001004256 0.000788703 46 6 -0.000003985 0.000661964 0.000688671 47 1 -0.000063394 0.000314718 -0.000448417 48 1 0.000159562 0.000142597 0.000049123 49 1 -0.000311289 -0.000276423 -0.000032452 50 1 0.000082936 0.000493941 -0.000153154 51 1 0.000120639 -0.000006459 -0.000097630 52 8 -0.000100410 -0.000656024 0.000332731 53 8 0.000382893 0.000843947 -0.000150805 54 8 0.000168839 0.000218157 -0.000247994 55 1 -0.000006135 -0.000113539 -0.000052578 56 8 0.000121187 0.000587920 0.000198648 57 1 -0.000103762 0.000081279 -0.000290786 58 6 -0.002751671 -0.003848373 0.000133940 59 8 0.001315399 0.001138811 -0.000045482 60 8 0.001348011 0.001755607 0.000470315 61 6 -0.000094418 0.000370500 -0.000406759 62 1 0.000024405 0.000124478 0.000120001 63 1 0.000251584 0.000131441 -0.000065951 64 1 -0.000117098 -0.000069440 -0.000088895 65 6 -0.000074013 -0.000469132 0.000355845 66 6 -0.000080741 0.000349995 0.000131032 67 6 0.000130333 -0.000247632 0.000021514 68 6 -0.000074148 0.000233749 0.000014616 69 6 -0.000438237 -0.000262008 -0.000267224 70 1 0.000051149 0.000066422 0.000091271 71 1 -0.000087930 0.000009505 -0.000065405 72 1 -0.000062254 -0.000048778 0.000029105 73 1 0.000109822 0.000001321 0.000141863 74 1 0.000055475 0.000018404 0.000075589 75 8 0.000005724 0.000094266 -0.000258505 76 8 0.000000026 -0.000071099 -0.000119741 77 1 0.000024670 -0.000025304 -0.000018547 78 8 -0.000135920 0.000166290 0.000003187 79 1 -0.000011338 -0.000081862 -0.000034854 80 8 0.000077325 0.000131982 0.000035900 81 1 0.000249392 -0.000096383 0.000311804 82 6 -0.000472066 0.000506116 0.000329210 83 8 -0.000141900 -0.000690020 -0.000047786 84 8 0.000747100 0.000022205 -0.000458890 85 6 -0.000144216 0.000300445 -0.000213776 86 1 -0.000082857 -0.000038705 -0.000004427 87 1 -0.000034397 -0.000081181 0.000054341 88 1 -0.000002073 -0.000075361 0.000095580 89 6 -0.000219338 0.000317183 0.000061716 90 1 -0.000028272 -0.000201216 -0.000064814 91 1 0.000157426 -0.000052276 -0.000241315 92 1 -0.000049018 0.000103695 -0.000055509 93 19 0.001165428 -0.000817362 0.000666182 ------------------------------------------------------------------- Cartesian Forces: Max 0.003848373 RMS 0.000517208 Leave Link 716 at Thu Oct 23 05:36:45 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003173675 RMS 0.000540706 Search for a local minimum. Step number 36 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54071D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 DE= -3.86D-04 DEPred=-3.80D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 2.2686D+00 6.5356D-01 Trust test= 1.02D+00 RLast= 2.18D-01 DXMaxT set to 1.35D+00 ITU= 1 0 1 0 0 0 1 1 0 1 -1 1 0 1 0 1 1 0 -1 1 ITU= 1 1 1 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00154 0.00279 0.00332 0.00383 0.00423 Eigenvalues --- 0.00486 0.00511 0.00561 0.00607 0.00658 Eigenvalues --- 0.00729 0.00903 0.01202 0.01254 0.01336 Eigenvalues --- 0.01351 0.01365 0.01440 0.01499 0.01507 Eigenvalues --- 0.01544 0.01558 0.01568 0.01591 0.01596 Eigenvalues --- 0.01643 0.01669 0.01693 0.01704 0.01734 Eigenvalues --- 0.01827 0.01857 0.01930 0.02105 0.02219 Eigenvalues --- 0.02244 0.02409 0.02476 0.02517 0.02715 Eigenvalues --- 0.02873 0.02904 0.02971 0.03145 0.03256 Eigenvalues --- 0.03294 0.03683 0.03735 0.04040 0.04065 Eigenvalues --- 0.04341 0.04375 0.04450 0.04482 0.04618 Eigenvalues --- 0.04657 0.04690 0.04815 0.04857 0.04860 Eigenvalues --- 0.04920 0.05053 0.05101 0.05195 0.05223 Eigenvalues --- 0.05293 0.05363 0.05378 0.05466 0.05543 Eigenvalues --- 0.05616 0.05697 0.05779 0.05916 0.06268 Eigenvalues --- 0.06513 0.06551 0.06568 0.06647 0.06777 Eigenvalues --- 0.06803 0.06969 0.07057 0.07083 0.07130 Eigenvalues --- 0.07227 0.07260 0.07299 0.07420 0.07554 Eigenvalues --- 0.07633 0.07720 0.07948 0.08514 0.08734 Eigenvalues --- 0.08984 0.09187 0.09353 0.09959 0.10174 Eigenvalues --- 0.10300 0.10321 0.10391 0.10452 0.10581 Eigenvalues --- 0.10772 0.10815 0.10847 0.10959 0.11251 Eigenvalues --- 0.11509 0.11550 0.12395 0.12778 0.13252 Eigenvalues --- 0.13440 0.14208 0.14585 0.14957 0.15612 Eigenvalues --- 0.15884 0.15932 0.15945 0.15951 0.15973 Eigenvalues --- 0.15987 0.15991 0.15994 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16011 Eigenvalues --- 0.16014 0.16025 0.16036 0.16053 0.16119 Eigenvalues --- 0.16365 0.16850 0.17198 0.17328 0.17664 Eigenvalues --- 0.17918 0.17998 0.18126 0.18915 0.19254 Eigenvalues --- 0.19401 0.19843 0.19997 0.20107 0.20356 Eigenvalues --- 0.20843 0.21143 0.21277 0.21834 0.23068 Eigenvalues --- 0.23853 0.24064 0.24318 0.24611 0.24834 Eigenvalues --- 0.24925 0.24985 0.25036 0.25245 0.25362 Eigenvalues --- 0.25453 0.25602 0.25805 0.25990 0.26108 Eigenvalues --- 0.26305 0.26389 0.26551 0.26784 0.26938 Eigenvalues --- 0.27391 0.27627 0.28333 0.28611 0.28993 Eigenvalues --- 0.29314 0.30136 0.30339 0.30843 0.31035 Eigenvalues --- 0.31354 0.31413 0.31456 0.31509 0.31642 Eigenvalues --- 0.31699 0.31748 0.31767 0.31783 0.31899 Eigenvalues --- 0.31930 0.31935 0.31955 0.32034 0.32158 Eigenvalues --- 0.32235 0.32529 0.33072 0.33998 0.34025 Eigenvalues --- 0.34060 0.34084 0.34146 0.34177 0.34223 Eigenvalues --- 0.34232 0.34244 0.34256 0.34319 0.34383 Eigenvalues --- 0.34390 0.35171 0.37874 0.38381 0.39113 Eigenvalues --- 0.39534 0.39909 0.40611 0.40813 0.41257 Eigenvalues --- 0.41885 0.41985 0.42430 0.43059 0.43215 Eigenvalues --- 0.43584 0.43841 0.43967 0.44042 0.44095 Eigenvalues --- 0.44364 0.44701 0.45502 0.45747 0.45862 Eigenvalues --- 0.46031 0.46279 0.46757 0.48280 0.49796 Eigenvalues --- 0.50285 0.51978 0.53002 0.54165 0.55092 Eigenvalues --- 0.55518 0.56203 0.56795 0.57482 0.57649 Eigenvalues --- 0.57716 0.58065 0.58168 0.58264 0.58315 Eigenvalues --- 0.66330 0.71317 0.78936 0.93272 0.94784 Eigenvalues --- 0.96867 0.99297 3.76961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 RFO step: Lambda=-2.29976325D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 2.95D-04 SmlDif= 1.00D-05 RMS Error= 0.1234336651D-02 NUsed= 3 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.06604 -0.00198 -0.06406 Iteration 1 RMS(Cart)= 0.09622078 RMS(Int)= 0.00102070 Iteration 2 RMS(Cart)= 0.00470791 RMS(Int)= 0.00010449 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00010448 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010448 ITry= 1 IFail=0 DXMaxC= 4.60D-01 DCOld= 1.00D+10 DXMaxT= 1.35D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53607 0.00021 0.00000 -0.00094 -0.00102 2.53505 R2 2.58204 0.00089 -0.00002 0.00289 0.00275 2.58479 R3 2.82792 -0.00047 -0.00005 -0.00216 -0.00219 2.82573 R4 7.11228 0.00035 0.00150 0.03536 0.03679 7.14907 R5 2.88964 -0.00002 0.00001 0.00126 0.00134 2.89098 R6 2.06951 0.00009 -0.00001 0.00034 0.00033 2.06983 R7 2.74573 0.00032 0.00003 -0.00135 -0.00137 2.74436 R8 2.63208 -0.00084 0.00004 -0.00107 -0.00104 2.63105 R9 2.91627 -0.00064 -0.00011 -0.00205 -0.00204 2.91423 R10 2.06518 0.00009 -0.00007 -0.00094 -0.00101 2.06417 R11 2.67968 0.00017 0.00009 0.00258 0.00267 2.68235 R12 2.85403 -0.00039 0.00019 0.00184 0.00208 2.85611 R13 2.07641 0.00012 -0.00002 -0.00005 -0.00007 2.07634 R14 2.69767 -0.00031 -0.00001 -0.00075 -0.00076 2.69691 R15 2.04847 0.00008 -0.00001 0.00008 0.00007 2.04854 R16 2.69692 0.00050 0.00011 0.00214 0.00225 2.69917 R17 1.83654 0.00015 0.00001 0.00043 0.00045 1.83699 R18 1.83403 -0.00006 0.00002 0.00031 0.00032 1.83436 R19 2.51278 -0.00040 0.00037 0.00269 0.00306 2.51584 R20 2.31074 -0.00080 0.00024 0.00013 0.00048 2.31122 R21 6.78826 -0.00021 0.00210 0.03882 0.04080 6.82906 R22 2.73473 -0.00010 -0.00013 -0.00115 -0.00127 2.73345 R23 5.16427 0.00098 0.00187 0.03845 0.04052 5.20480 R24 2.05719 0.00004 0.00000 0.00001 0.00001 2.05720 R25 2.06333 -0.00001 0.00001 0.00026 0.00027 2.06361 R26 2.06412 -0.00002 0.00002 0.00033 0.00035 2.06447 R27 2.91831 -0.00033 -0.00006 -0.00185 -0.00190 2.91641 R28 2.06752 0.00016 -0.00002 -0.00006 -0.00008 2.06744 R29 2.70240 -0.00043 -0.00011 -0.00289 -0.00300 2.69940 R30 2.87934 0.00025 -0.00004 0.00009 0.00005 2.87939 R31 2.90823 -0.00055 -0.00010 0.00062 0.00050 2.90873 R32 2.06958 0.00044 -0.00003 0.00045 0.00042 2.07000 R33 2.69648 -0.00069 0.00027 0.00271 0.00296 2.69944 R34 2.69001 -0.00057 -0.00018 -0.00274 -0.00292 2.68709 R35 2.94404 0.00018 -0.00001 0.00152 0.00150 2.94554 R36 2.07932 0.00011 -0.00001 0.00056 0.00055 2.07987 R37 2.66920 0.00152 -0.00001 0.00175 0.00174 2.67094 R38 2.91857 -0.00094 0.00002 -0.00291 -0.00288 2.91568 R39 2.07549 0.00005 -0.00003 -0.00032 -0.00035 2.07513 R40 2.67489 -0.00014 0.00004 0.00042 0.00046 2.67535 R41 2.06102 -0.00006 -0.00003 -0.00047 -0.00050 2.06052 R42 2.72216 -0.00058 0.00009 0.00149 0.00159 2.72375 R43 1.85852 -0.00039 0.00005 0.00116 0.00121 1.85973 R44 1.83287 -0.00005 0.00002 0.00046 0.00048 1.83335 R45 2.50692 0.00057 0.00003 0.00076 0.00079 2.50771 R46 2.30696 -0.00100 0.00004 -0.00057 -0.00053 2.30643 R47 2.73341 0.00030 -0.00006 -0.00090 -0.00096 2.73246 R48 2.91776 0.00023 0.00011 0.00143 0.00149 2.91925 R49 2.06618 0.00041 -0.00004 0.00043 0.00039 2.06657 R50 2.69136 0.00038 -0.00002 -0.00049 -0.00046 2.69091 R51 2.89663 -0.00006 0.00021 0.00288 0.00309 2.89973 R52 2.90429 -0.00011 -0.00002 -0.00031 -0.00031 2.90398 R53 2.06362 0.00000 -0.00010 -0.00196 -0.00206 2.06156 R54 2.72139 -0.00037 -0.00022 -0.00624 -0.00638 2.71501 R55 2.64647 0.00030 0.00017 0.00534 0.00551 2.65198 R56 2.89933 -0.00004 -0.00013 -0.00227 -0.00242 2.89691 R57 2.07301 -0.00002 -0.00003 -0.00067 -0.00070 2.07231 R58 2.68340 0.00023 0.00003 0.00087 0.00090 2.68429 R59 2.96063 -0.00042 -0.00027 -0.00578 -0.00614 2.95449 R60 2.06453 0.00004 -0.00007 -0.00087 -0.00094 2.06359 R61 2.70467 -0.00067 0.00032 0.00539 0.00570 2.71037 R62 2.05336 0.00037 -0.00012 -0.00115 -0.00126 2.05209 R63 2.72638 -0.00002 0.00005 0.00116 0.00121 2.72759 R64 1.83906 -0.00006 0.00003 0.00062 0.00065 1.83971 R65 1.84000 -0.00024 0.00002 0.00022 0.00024 1.84025 R66 2.51711 -0.00127 -0.00025 -0.00725 -0.00749 2.50961 R67 2.30933 0.00030 0.00006 0.00163 0.00168 2.31101 R68 2.74456 -0.00061 -0.00005 -0.00280 -0.00285 2.74172 R69 2.05872 -0.00017 0.00003 0.00079 0.00081 2.05953 R70 2.05809 0.00025 -0.00003 -0.00019 -0.00022 2.05787 R71 2.06064 0.00000 -0.00001 -0.00006 -0.00007 2.06057 R72 2.89223 -0.00014 0.00007 0.00067 0.00074 2.89297 R73 2.08176 0.00008 -0.00002 0.00005 0.00003 2.08179 R74 2.69828 0.00028 -0.00004 -0.00024 -0.00028 2.69800 R75 2.90370 0.00021 -0.00001 -0.00018 -0.00019 2.90351 R76 2.91047 0.00000 -0.00003 -0.00001 -0.00004 2.91043 R77 2.06821 -0.00001 -0.00002 -0.00021 -0.00023 2.06798 R78 2.68970 0.00016 0.00002 0.00052 0.00054 2.69024 R79 2.67103 -0.00007 -0.00001 -0.00048 -0.00049 2.67054 R80 2.91931 -0.00003 -0.00002 -0.00010 -0.00012 2.91920 R81 2.06813 0.00010 -0.00004 -0.00033 -0.00037 2.06777 R82 2.66233 0.00003 0.00001 -0.00022 -0.00022 2.66212 R83 2.90601 0.00035 0.00001 0.00111 0.00111 2.90712 R84 2.07206 0.00000 -0.00003 -0.00054 -0.00058 2.07148 R85 2.67126 -0.00017 0.00009 0.00096 0.00104 2.67230 R86 2.06810 0.00002 -0.00003 -0.00052 -0.00055 2.06755 R87 1.83279 0.00002 0.00002 0.00060 0.00062 1.83341 R88 1.83778 -0.00001 0.00002 0.00036 0.00038 1.83816 R89 1.84062 -0.00040 0.00001 -0.00011 -0.00010 1.84052 R90 2.53253 -0.00023 -0.00008 -0.00181 -0.00189 2.53064 R91 2.29138 -0.00050 0.00000 0.00029 0.00029 2.29167 R92 2.71790 -0.00018 0.00003 0.00004 0.00008 2.71798 R93 2.06136 -0.00004 -0.00001 -0.00024 -0.00025 2.06112 R94 2.06150 -0.00010 0.00000 0.00013 0.00014 2.06164 R95 2.06613 0.00009 0.00000 0.00033 0.00033 2.06647 R96 2.06418 0.00001 0.00000 0.00052 0.00052 2.06469 R97 2.06237 -0.00005 0.00000 -0.00005 -0.00005 2.06232 R98 2.05733 0.00005 -0.00001 -0.00008 -0.00009 2.05724 A1 2.16569 -0.00035 -0.00014 -0.00571 -0.00568 2.16001 A2 2.19797 -0.00043 0.00014 0.00229 0.00222 2.20019 A3 2.70028 0.00107 0.00049 0.01225 0.01213 2.71241 A4 1.91541 0.00082 -0.00003 0.00237 0.00229 1.91771 A5 0.70810 0.00068 -0.00086 -0.01308 -0.01290 0.69520 A6 1.91195 0.00076 -0.00005 0.00269 0.00265 1.91460 A7 1.89945 0.00100 -0.00059 -0.00367 -0.00453 1.89492 A8 2.07102 -0.00224 0.00014 0.00026 0.00050 2.07153 A9 1.88010 -0.00105 0.00028 0.00544 0.00576 1.88587 A10 1.92479 0.00073 -0.00027 -0.00341 -0.00372 1.92107 A11 1.76337 0.00081 0.00054 -0.00097 -0.00029 1.76307 A12 1.88666 -0.00015 -0.00007 0.00064 0.00051 1.88716 A13 1.91653 0.00047 0.00045 0.00710 0.00758 1.92411 A14 1.95532 -0.00044 -0.00036 -0.00612 -0.00647 1.94884 A15 1.87812 -0.00013 0.00009 -0.00199 -0.00186 1.87626 A16 1.95218 0.00045 0.00002 0.00469 0.00470 1.95687 A17 1.87355 -0.00018 -0.00009 -0.00402 -0.00411 1.86943 A18 1.92532 0.00017 0.00029 0.00692 0.00703 1.93236 A19 1.86719 0.00016 -0.00020 -0.00043 -0.00061 1.86658 A20 1.84864 -0.00034 0.00007 -0.00156 -0.00141 1.84722 A21 1.91117 0.00019 0.00013 0.00228 0.00245 1.91362 A22 1.96844 -0.00013 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0.02296 -2.55058 D158 -0.46263 0.00004 0.00064 0.02103 0.02167 -0.44096 D159 1.56087 0.00017 0.00065 0.02348 0.02422 1.58508 D160 0.91257 -0.00010 0.00155 0.02706 0.02851 0.94108 D161 3.00254 -0.00002 0.00174 0.03196 0.03360 3.03614 D162 -1.26624 -0.00001 0.00166 0.02800 0.02961 -1.23663 D163 2.98106 -0.00009 0.00157 0.02742 0.02895 3.01001 D164 -1.21215 0.00000 0.00177 0.03232 0.03404 -1.17811 D165 0.80225 0.00000 0.00168 0.02836 0.03005 0.83230 D166 -1.20820 -0.00017 0.00176 0.02976 0.03149 -1.17671 D167 0.88177 -0.00009 0.00195 0.03465 0.03658 0.91835 D168 2.89618 -0.00009 0.00187 0.03070 0.03259 2.92877 D169 0.85526 0.00009 -0.00018 -0.00306 -0.00315 0.85211 D170 2.98747 -0.00004 -0.00052 -0.00959 -0.01021 2.97726 D171 -1.23276 0.00010 -0.00038 -0.00510 -0.00548 -1.23825 D172 -2.23931 -0.00086 -0.00192 -0.04738 -0.04929 -2.28860 D173 -0.20221 0.00002 -0.00231 -0.05291 -0.05525 -0.25747 D174 1.91285 -0.00006 -0.00232 -0.05387 -0.05626 1.85659 D175 1.97908 -0.00084 -0.00225 -0.05314 -0.05534 1.92374 D176 -2.26701 0.00004 -0.00264 -0.05867 -0.06130 -2.32831 D177 -0.15194 -0.00004 -0.00265 -0.05964 -0.06231 -0.21425 D178 -0.06670 -0.00062 -0.00210 -0.04811 -0.05021 -0.11691 D179 1.97040 0.00026 -0.00249 -0.05364 -0.05617 1.91423 D180 -2.19772 0.00018 -0.00250 -0.05461 -0.05718 -2.25490 D181 1.64963 0.00019 -0.00073 0.00559 0.00469 1.65433 D182 -0.53707 0.00002 -0.00045 0.00792 0.00765 -0.52942 D183 -2.61381 0.00015 -0.00048 0.00781 0.00732 -2.60648 D184 2.22980 -0.00034 -0.00120 -0.03676 -0.03796 2.19184 D185 -1.95747 -0.00035 -0.00089 -0.03534 -0.03624 -1.99371 D186 0.13460 -0.00011 -0.00123 -0.03682 -0.03805 0.09655 D187 -0.03706 -0.00067 -0.00142 -0.04665 -0.04814 -0.08520 D188 3.02182 0.00140 -0.00068 0.00388 0.00327 3.02509 D189 -0.92715 0.00006 -0.00058 -0.00644 -0.00701 -0.93416 D190 1.22211 -0.00001 -0.00050 -0.00520 -0.00569 1.21642 D191 -2.99533 0.00011 -0.00045 -0.00403 -0.00448 -2.99982 D192 -3.12297 0.00006 0.00067 0.00319 0.00386 -3.11911 D193 1.09049 -0.00013 0.00061 0.00446 0.00507 1.09556 D194 -1.03379 -0.00004 0.00068 0.00512 0.00581 -1.02798 D195 1.06831 0.00004 0.00070 0.00411 0.00481 1.07312 D196 -1.00143 -0.00014 0.00064 0.00538 0.00603 -0.99540 D197 -3.12570 -0.00005 0.00071 0.00605 0.00677 -3.11893 D198 -1.05751 0.00014 0.00062 0.00358 0.00420 -1.05332 D199 -3.12725 -0.00005 0.00056 0.00485 0.00541 -3.12184 D200 1.03166 0.00005 0.00063 0.00552 0.00615 1.03781 D201 1.05447 0.00009 -0.00030 -0.00227 -0.00257 1.05190 D202 -1.01787 0.00007 -0.00024 -0.00172 -0.00196 -1.01984 D203 -3.08135 -0.00001 0.00003 0.00235 0.00237 -3.07899 D204 3.00701 -0.00006 0.00144 0.00838 0.00981 3.01683 D205 -0.16923 -0.00009 0.00021 0.00940 0.00961 -0.15962 D206 -1.21268 0.00002 0.00139 0.00919 0.01057 -1.20211 D207 1.89426 -0.00001 0.00016 0.01021 0.01037 1.90463 D208 0.86890 0.00007 0.00116 0.00527 0.00643 0.87533 D209 -2.30735 0.00004 -0.00007 0.00629 0.00623 -2.30112 D210 2.95305 0.00005 -0.00003 0.00160 0.00157 2.95462 D211 0.89105 0.00002 -0.00009 0.00090 0.00081 0.89186 D212 -1.12764 0.00004 -0.00003 0.00182 0.00178 -1.12586 D213 0.92404 -0.00001 0.00003 0.00111 0.00114 0.92518 D214 -1.13796 -0.00004 -0.00003 0.00041 0.00038 -1.13758 D215 3.12653 -0.00003 0.00003 0.00133 0.00135 3.12789 D216 -1.22162 0.00009 -0.00009 0.00124 0.00115 -1.22047 D217 2.99956 0.00006 -0.00014 0.00053 0.00039 2.99995 D218 0.98087 0.00008 -0.00009 0.00145 0.00136 0.98223 D219 -1.02301 0.00003 -0.00005 -0.00093 -0.00098 -1.02400 D220 -3.11267 -0.00001 -0.00001 -0.00114 -0.00114 -3.11381 D221 1.06595 0.00008 -0.00005 -0.00170 -0.00174 1.06420 D222 -2.79585 -0.00005 -0.00042 -0.01286 -0.01327 -2.80912 D223 -0.69647 0.00002 -0.00049 -0.01338 -0.01387 -0.71035 D224 1.33912 -0.00003 -0.00048 -0.01264 -0.01312 1.32600 D225 -0.87947 0.00008 0.00032 0.00223 0.00256 -0.87692 D226 1.18924 0.00003 0.00055 0.00610 0.00666 1.19590 D227 -3.04702 -0.00015 0.00037 0.00166 0.00204 -3.04499 D228 1.17644 0.00010 0.00035 0.00234 0.00270 1.17914 D229 -3.03803 0.00006 0.00058 0.00622 0.00680 -3.03123 D230 -0.99110 -0.00013 0.00040 0.00178 0.00217 -0.98893 D231 -3.05150 0.00003 0.00035 0.00216 0.00251 -3.04898 D232 -0.98278 -0.00001 0.00058 0.00603 0.00661 -0.97617 D233 1.06414 -0.00020 0.00040 0.00159 0.00199 1.06613 D234 -0.91396 -0.00007 -0.00009 -0.00032 -0.00041 -0.91437 D235 1.26013 0.00005 -0.00007 0.00001 -0.00006 1.26006 D236 -2.94793 -0.00003 -0.00004 0.00048 0.00044 -2.94749 D237 -1.14778 0.00039 -0.00105 -0.00733 -0.00838 -1.15616 D238 0.92565 0.00004 -0.00066 -0.00548 -0.00614 0.91951 D239 3.04967 -0.00003 -0.00071 -0.00691 -0.00762 3.04205 D240 3.06569 0.00031 -0.00117 -0.00940 -0.01058 3.05512 D241 -1.14406 -0.00004 -0.00078 -0.00755 -0.00834 -1.15240 D242 0.97996 -0.00010 -0.00084 -0.00898 -0.00982 0.97015 D243 1.03693 0.00039 -0.00104 -0.00659 -0.00763 1.02930 D244 3.11036 0.00004 -0.00065 -0.00474 -0.00539 3.10497 D245 -1.04880 -0.00002 -0.00071 -0.00616 -0.00687 -1.05567 D246 1.37187 0.00005 -0.00176 -0.02275 -0.02451 1.34736 D247 -0.78478 0.00005 -0.00188 -0.02418 -0.02605 -0.81084 D248 -2.83901 0.00007 -0.00190 -0.02520 -0.02710 -2.86611 D249 0.11397 -0.00012 -0.00049 -0.00510 -0.00559 0.10838 D250 -2.99357 -0.00012 0.00072 -0.00619 -0.00547 -2.99905 D251 2.75300 0.00002 0.00040 0.00930 0.00969 2.76269 D252 -1.45481 0.00005 0.00043 0.00978 0.01021 -1.44459 D253 0.68511 0.00009 0.00039 0.00954 0.00993 0.69504 Item Value Threshold Converged? Maximum Force 0.003174 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.460028 0.001800 NO RMS Displacement 0.095494 0.001200 NO Predicted change in Energy=-4.039107D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:36:45 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.438770 1.027308 0.985305 2 6 0 -5.427279 -0.783681 -0.234580 3 6 0 -6.508497 -0.573699 -1.296320 4 6 0 -7.843065 -0.298637 -0.574185 5 6 0 -7.659785 0.736077 0.512124 6 1 0 -6.637075 -1.481815 -1.889565 7 1 0 -8.544332 0.080121 -1.330506 8 1 0 -8.519921 1.256635 0.917503 9 1 0 -5.733204 -1.581039 0.451226 10 8 0 -5.288586 0.441391 0.532880 11 8 0 -4.113979 -0.987954 -0.649295 12 8 0 -6.163361 0.467949 -2.196687 13 1 0 -5.817516 1.215853 -1.680941 14 8 0 -8.273818 -1.557845 -0.058838 15 1 0 -9.098854 -1.431275 0.436697 16 6 0 -6.107238 2.116098 1.955144 17 8 0 -7.181916 2.627622 2.551667 18 8 0 -4.961249 2.496306 2.150034 19 6 0 -6.946045 3.715692 3.475125 20 1 0 -7.929380 3.980834 3.859636 21 1 0 -6.288527 3.386096 4.282299 22 1 0 -6.492349 4.560230 2.951284 23 6 0 -2.621199 -0.410420 -2.398009 24 6 0 -1.338903 -1.440776 -0.618695 25 6 0 -1.577473 -2.714104 -1.449936 26 6 0 -3.074944 -2.802006 -1.873539 27 6 0 -3.718557 -1.402276 -1.957778 28 1 0 -2.118888 -0.799637 -3.288585 29 1 0 -1.358619 -3.569482 -0.792823 30 1 0 -3.067657 -3.233519 -2.883289 31 1 0 -4.555089 -1.397258 -2.657149 32 1 0 -1.947178 -1.511528 0.289541 33 8 0 -1.692226 -0.250311 -1.324753 34 8 0 -0.007941 -1.311459 -0.135226 35 8 0 -0.788437 -2.744242 -2.622208 36 1 0 0.139621 -2.942300 -2.361460 37 8 0 -3.874361 -3.558685 -0.983222 38 1 0 -3.700879 -4.499869 -1.142276 39 6 0 -3.208945 0.957500 -2.722098 40 8 0 -3.588556 0.986354 -3.993338 41 8 0 -3.338424 1.879251 -1.932637 42 6 0 1.724593 0.240630 0.321235 43 6 0 3.757753 -1.058163 0.077282 44 6 0 3.403301 -0.995304 -1.416681 45 6 0 1.935341 -1.357607 -1.669369 46 6 0 0.962995 -0.486463 -0.809125 47 1 0 2.219005 1.121022 -0.098753 48 1 0 4.043032 -1.718796 -1.936177 49 1 0 1.738895 -1.184216 -2.729472 50 1 0 0.458402 0.252705 -1.424138 51 1 0 3.975476 -2.082737 0.382205 52 8 0 2.678598 -0.628596 0.922900 53 8 0 4.881232 -0.240061 0.272054 54 8 0 3.579736 0.317194 -1.930434 55 1 0 4.461858 0.606912 -1.637704 56 8 0 1.713933 -2.757436 -1.448962 57 1 0 1.399625 -2.851188 -0.532044 58 6 0 0.678292 0.758950 1.316823 59 8 0 0.495214 0.292036 2.546511 60 8 0 -0.059221 1.651773 0.923750 61 6 0 1.154695 -0.841707 3.166743 62 1 0 1.049766 -1.727991 2.541219 63 1 0 2.204907 -0.628402 3.360215 64 1 0 0.618325 -0.972737 4.107025 65 6 0 7.229072 -0.700517 0.618863 66 6 0 7.684687 1.584092 1.114774 67 6 0 6.344761 1.775194 1.849683 68 6 0 5.826009 0.424614 2.391118 69 6 0 5.846203 -0.630614 1.271874 70 1 0 7.948452 -1.021962 1.388779 71 1 0 5.619228 2.157134 1.125091 72 1 0 6.489817 0.093293 3.198085 73 1 0 5.576099 -1.610404 1.676983 74 1 0 7.955703 2.495068 0.572351 75 8 0 7.611315 0.577715 0.110535 76 8 0 8.642128 1.275381 2.107301 77 1 0 9.530076 1.441065 1.753201 78 8 0 6.469637 2.765552 2.843727 79 1 0 7.235744 2.517142 3.389199 80 8 0 4.537811 0.526868 2.965423 81 1 0 3.902312 0.569061 2.228565 82 6 0 7.267144 -1.728813 -0.522144 83 8 0 8.359002 -1.812765 -1.292946 84 8 0 6.342962 -2.489736 -0.715849 85 6 0 9.571663 -1.080310 -1.044657 86 1 0 10.350369 -1.637186 -1.567267 87 1 0 9.494234 -0.068907 -1.446262 88 1 0 9.808664 -1.039524 0.022098 89 6 0 -4.308694 2.156151 -4.444732 90 1 0 -5.316232 2.139150 -4.022444 91 1 0 -3.786027 3.064630 -4.140610 92 1 0 -4.347284 2.069755 -5.529256 93 19 0 -2.728295 1.721704 0.735871 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1053283 0.0225873 0.0204843 Leave Link 202 at Thu Oct 23 05:36:45 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8749.9329025481 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:36:45 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.94D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 752 752 754 774 775 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:36:48 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:36:48 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.002512 0.005496 0.005926 Rot= 0.999999 -0.000981 0.000427 0.000417 Ang= -0.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87341613149 Leave Link 401 at Thu Oct 23 05:37:06 2014, MaxMem= 1048576000 cpu: 139.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06251415281 DIIS: error= 1.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06251415281 IErMin= 1 ErrMin= 1.83D-03 ErrMax= 1.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-02 BMatP= 1.67D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.908 Goal= None Shift= 0.000 GapD= 0.908 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.50D-04 MaxDP=1.44D-02 OVMax= 2.00D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.50D-04 CP: 1.00D+00 E= -3496.09254688862 Delta-E= -0.030032735818 Rises=F Damp=F DIIS: error= 2.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09254688862 IErMin= 2 ErrMin= 2.47D-04 ErrMax= 2.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-04 BMatP= 1.67D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: -0.514D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.512D-01 0.105D+01 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=4.84D-05 MaxDP=6.72D-03 DE=-3.00D-02 OVMax= 7.02D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.55D-05 CP: 1.00D+00 1.07D+00 E= -3496.09241946684 Delta-E= 0.000127421779 Rises=F Damp=F DIIS: error= 5.70D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09254688862 IErMin= 2 ErrMin= 2.47D-04 ErrMax= 5.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-04 BMatP= 3.71D-04 IDIUse=3 WtCom= 2.95D-01 WtEn= 7.05D-01 Coeff-Com: -0.477D-01 0.657D+00 0.391D+00 Coeff-En: 0.000D+00 0.578D+00 0.422D+00 Coeff: -0.141D-01 0.601D+00 0.413D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=3.15D-05 MaxDP=5.95D-03 DE= 1.27D-04 OVMax= 7.83D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.44D-05 CP: 1.00D+00 1.08D+00 3.90D-01 E= -3496.09295054134 Delta-E= -0.000531074498 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09295054134 IErMin= 4 ErrMin= 1.94D-04 ErrMax= 1.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-05 BMatP= 3.71D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 Coeff-Com: -0.176D-01 0.200D+00 0.255D+00 0.562D+00 Coeff-En: 0.000D+00 0.000D+00 0.765D-01 0.923D+00 Coeff: -0.175D-01 0.200D+00 0.255D+00 0.562D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=8.86D-06 MaxDP=1.81D-03 DE=-5.31D-04 OVMax= 2.67D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.87D-06 CP: 1.00D+00 1.08D+00 4.86D-01 6.59D-01 E= -3496.09299795235 Delta-E= -0.000047411011 Rises=F Damp=F DIIS: error= 4.68D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09299795235 IErMin= 5 ErrMin= 4.68D-05 ErrMax= 4.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-06 BMatP= 6.98D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-02 0.537D-01 0.120D+00 0.369D+00 0.463D+00 Coeff: -0.575D-02 0.537D-01 0.120D+00 0.369D+00 0.463D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=3.70D-04 DE=-4.74D-05 OVMax= 7.07D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.51D-06 CP: 1.00D+00 1.08D+00 5.00D-01 7.38D-01 6.07D-01 E= -3496.09300442905 Delta-E= -0.000006476699 Rises=F Damp=F DIIS: error= 6.88D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09300442905 IErMin= 6 ErrMin= 6.88D-06 ErrMax= 6.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 8.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-03 0.143D-02 0.260D-01 0.105D+00 0.198D+00 0.671D+00 Coeff: -0.671D-03 0.143D-02 0.260D-01 0.105D+00 0.198D+00 0.671D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=7.80D-07 MaxDP=6.69D-05 DE=-6.48D-06 OVMax= 2.09D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.11D-07 CP: 1.00D+00 1.08D+00 5.01D-01 7.51D-01 6.40D-01 CP: 7.41D-01 E= -3496.09300456398 Delta-E= -0.000000134931 Rises=F Damp=F DIIS: error= 5.03D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09300456398 IErMin= 7 ErrMin= 5.03D-06 ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-08 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-03-0.599D-02 0.198D-02 0.224D-01 0.715D-01 0.434D+00 Coeff-Com: 0.476D+00 Coeff: 0.267D-03-0.599D-02 0.198D-02 0.224D-01 0.715D-01 0.434D+00 Coeff: 0.476D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=3.88D-07 MaxDP=4.20D-05 DE=-1.35D-07 OVMax= 1.37D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.20D-07 CP: 1.00D+00 1.08D+00 5.02D-01 7.53D-01 6.48D-01 CP: 8.25D-01 5.33D-01 E= -3496.09300464017 Delta-E= -0.000000076188 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09300464017 IErMin= 8 ErrMin= 1.72D-06 ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-09 BMatP= 9.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-03-0.378D-02-0.176D-02 0.122D-02 0.197D-01 0.178D+00 Coeff-Com: 0.280D+00 0.527D+00 Coeff: 0.237D-03-0.378D-02-0.176D-02 0.122D-02 0.197D-01 0.178D+00 Coeff: 0.280D+00 0.527D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.31D-05 DE=-7.62D-08 OVMax= 4.10D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.42D-08 CP: 1.00D+00 1.08D+00 5.02D-01 7.53D-01 6.52D-01 CP: 8.35D-01 6.09D-01 6.87D-01 E= -3496.09300464690 Delta-E= -0.000000006725 Rises=F Damp=F DIIS: error= 4.41D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09300464690 IErMin= 9 ErrMin= 4.41D-07 ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-10 BMatP= 8.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.803D-04-0.103D-02-0.121D-02-0.290D-02-0.793D-03 0.263D-01 Coeff-Com: 0.748D-01 0.292D+00 0.613D+00 Coeff: 0.803D-04-0.103D-02-0.121D-02-0.290D-02-0.793D-03 0.263D-01 Coeff: 0.748D-01 0.292D+00 0.613D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=4.25D-08 MaxDP=3.91D-06 DE=-6.72D-09 OVMax= 7.70D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.00D-08 CP: 1.00D+00 1.08D+00 5.02D-01 7.54D-01 6.52D-01 CP: 8.41D-01 6.17D-01 7.66D-01 7.61D-01 E= -3496.09300464704 Delta-E= -0.000000000142 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09300464704 IErMin=10 ErrMin= 2.24D-07 ErrMax= 2.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 9.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-04-0.122D-03-0.474D-03-0.178D-02-0.276D-02-0.615D-02 Coeff-Com: 0.940D-02 0.106D+00 0.357D+00 0.539D+00 Coeff: 0.176D-04-0.122D-03-0.474D-03-0.178D-02-0.276D-02-0.615D-02 Coeff: 0.940D-02 0.106D+00 0.357D+00 0.539D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=2.22D-06 DE=-1.42D-10 OVMax= 3.78D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 1.08D+00 5.02D-01 7.54D-01 6.52D-01 CP: 8.41D-01 6.20D-01 7.88D-01 8.20D-01 7.16D-01 E= -3496.09300464740 Delta-E= -0.000000000362 Rises=F Damp=F DIIS: error= 9.37D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.09300464740 IErMin=11 ErrMin= 9.37D-08 ErrMax= 9.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-11 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-05 0.826D-04-0.111D-03-0.657D-03-0.156D-02-0.777D-02 Coeff-Com: -0.539D-02 0.211D-01 0.129D+00 0.330D+00 0.535D+00 Coeff: -0.124D-05 0.826D-04-0.111D-03-0.657D-03-0.156D-02-0.777D-02 Coeff: -0.539D-02 0.211D-01 0.129D+00 0.330D+00 0.535D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=6.00D-09 MaxDP=8.41D-07 DE=-3.62D-10 OVMax= 1.55D-06 SCF Done: E(RB3LYP) = -3496.09300465 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0075 KE= 3.470066108888D+03 PE=-2.567346226742D+04 EE= 9.957370251333D+03 Leave Link 502 at Thu Oct 23 05:41:42 2014, MaxMem= 1048576000 cpu: 2196.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:41:42 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:41:42 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:42:54 2014, MaxMem= 1048576000 cpu: 571.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.99655955D+00 7.30767738D-01 5.21296388D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303584 0.002330641 -0.000886872 2 6 0.000342087 -0.000223525 -0.000421821 3 6 0.001071539 0.000036171 -0.000247105 4 6 -0.000380897 0.001015589 0.000624139 5 6 -0.000130931 -0.001653349 -0.000114001 6 1 0.000098003 -0.000543664 0.000216588 7 1 -0.000360443 0.000200395 0.000108176 8 1 -0.000118747 0.000014785 0.000121133 9 1 -0.000416866 0.000291467 0.000351737 10 8 0.000275505 -0.000538188 0.000173230 11 8 -0.000613022 -0.000043408 0.000166805 12 8 -0.000720347 0.000381643 0.000785842 13 1 0.000073035 0.000069868 0.000280265 14 8 0.000086515 -0.000340272 -0.000083016 15 1 0.000106149 0.000007889 -0.000234725 16 6 0.000419262 0.001153504 0.001675148 17 8 0.000583061 -0.001291248 -0.001153240 18 8 -0.001534371 -0.000358165 -0.000322932 19 6 0.000235501 0.000176596 0.000003202 20 1 -0.000068989 0.000013001 -0.000009899 21 1 -0.000032207 0.000009596 -0.000049885 22 1 -0.000054661 -0.000082121 0.000115253 23 6 0.000429407 0.000029745 0.001314047 24 6 -0.000214222 0.002313165 -0.002218745 25 6 0.001809599 -0.000066316 0.000920278 26 6 0.000320745 -0.000023125 -0.000414131 27 6 -0.000234133 0.000720448 -0.000617432 28 1 0.000233654 -0.000360741 -0.000145134 29 1 -0.000402424 -0.000287697 0.000040002 30 1 -0.000152050 0.000125130 -0.000311561 31 1 0.000161394 -0.000008233 0.000124383 32 1 -0.000192955 0.000176322 0.000286929 33 8 0.000409523 -0.001222597 0.001589156 34 8 0.001044155 -0.001159303 -0.000664510 35 8 -0.001474740 0.000190095 -0.000747553 36 1 -0.001085171 0.000631207 0.000934431 37 8 0.000351028 -0.000533770 -0.000068842 38 1 0.000064351 0.000194571 0.000075214 39 6 0.001261527 0.000938603 0.000598539 40 8 -0.000247722 0.000204369 -0.001021814 41 8 -0.001014628 -0.001453637 0.000602538 42 6 -0.000411545 -0.000286666 -0.000556759 43 6 0.000411829 0.000946004 0.000280462 44 6 -0.000014023 -0.000175589 -0.000167196 45 6 -0.000908740 -0.002127048 -0.000461394 46 6 -0.000242849 -0.000235497 0.001899738 47 1 -0.000146121 0.000511349 -0.000333151 48 1 0.000227764 0.000125463 0.000029286 49 1 -0.000446291 0.000215502 -0.000306062 50 1 -0.000648414 0.000400142 -0.000426343 51 1 -0.000035483 -0.000390135 0.000061358 52 8 -0.000608846 -0.001222603 0.001255599 53 8 0.000594497 0.000705902 0.000514660 54 8 0.000011196 0.000063320 -0.000308032 55 1 -0.000315027 -0.000311403 -0.000117316 56 8 0.002079237 0.001745922 0.001104353 57 1 -0.000155037 -0.000053028 -0.000637100 58 6 0.000476828 -0.000317152 -0.000257664 59 8 0.000198376 0.000589425 0.000692247 60 8 -0.000723971 0.000197251 -0.000200126 61 6 -0.000228639 -0.000216906 -0.000367183 62 1 0.000234967 0.000052848 0.000113201 63 1 0.000293977 0.000309737 -0.000235395 64 1 -0.000147654 -0.000147574 -0.000119042 65 6 -0.000069033 -0.000529830 0.000763891 66 6 -0.000198743 0.000225293 0.000072693 67 6 0.000135847 -0.000204627 -0.000001711 68 6 -0.000271307 0.000299604 0.000092195 69 6 -0.000833024 -0.000191644 -0.001011473 70 1 -0.000064199 0.000044168 0.000248682 71 1 -0.000213390 -0.000020636 -0.000233650 72 1 0.000145174 -0.000266863 -0.000127615 73 1 -0.000140639 -0.000142009 0.000192657 74 1 0.000090408 0.000060756 0.000005431 75 8 -0.000502764 0.000612676 0.000056477 76 8 0.000340352 -0.000243210 -0.000314967 77 1 -0.000199860 0.000064492 0.000130248 78 8 -0.000013370 0.000030468 0.000102017 79 1 -0.000161377 0.000065999 -0.000030852 80 8 -0.000323310 0.000060628 -0.000485726 81 1 0.000750876 -0.000348916 0.000318915 82 6 -0.001066283 0.000340684 0.000532727 83 8 0.000572052 -0.000410928 -0.000239277 84 8 0.000695646 0.000195900 -0.000087548 85 6 0.000310490 0.000241488 -0.000557906 86 1 -0.000063864 -0.000164104 -0.000020459 87 1 0.000066285 -0.000289125 0.000088149 88 1 0.000156777 -0.000070008 -0.000107510 89 6 -0.000324981 0.000436799 0.000616269 90 1 0.000094700 -0.000165048 -0.000564434 91 1 0.000348006 -0.000098741 -0.000338924 92 1 -0.000007003 0.000000694 -0.000074981 93 19 0.001020406 -0.000948669 -0.001855276 ------------------------------------------------------------------- Cartesian Forces: Max 0.002330641 RMS 0.000624938 Leave Link 716 at Thu Oct 23 05:42:54 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010243522 RMS 0.000896854 Search for a local minimum. Step number 37 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .89685D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 DE= 6.31D-05 DEPred=-4.04D-04 R=-1.56D-01 Trust test=-1.56D-01 RLast= 4.38D-01 DXMaxT set to 6.74D-01 ITU= -1 1 0 1 0 0 0 1 1 0 1 -1 1 0 1 0 1 1 0 -1 ITU= 1 1 1 1 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00176 0.00262 0.00334 0.00386 0.00421 Eigenvalues --- 0.00479 0.00509 0.00577 0.00601 0.00712 Eigenvalues --- 0.00809 0.00889 0.01233 0.01315 0.01319 Eigenvalues --- 0.01365 0.01383 0.01431 0.01485 0.01500 Eigenvalues --- 0.01544 0.01558 0.01568 0.01587 0.01597 Eigenvalues --- 0.01642 0.01674 0.01692 0.01707 0.01732 Eigenvalues --- 0.01824 0.01836 0.01885 0.02069 0.02212 Eigenvalues --- 0.02274 0.02411 0.02465 0.02531 0.02706 Eigenvalues --- 0.02873 0.02904 0.02963 0.03145 0.03241 Eigenvalues --- 0.03282 0.03664 0.03773 0.03959 0.04065 Eigenvalues --- 0.04236 0.04347 0.04404 0.04492 0.04593 Eigenvalues --- 0.04642 0.04687 0.04774 0.04835 0.04863 Eigenvalues --- 0.04918 0.05048 0.05099 0.05198 0.05204 Eigenvalues --- 0.05288 0.05340 0.05379 0.05453 0.05545 Eigenvalues --- 0.05619 0.05679 0.05820 0.05940 0.06254 Eigenvalues --- 0.06517 0.06557 0.06602 0.06643 0.06775 Eigenvalues --- 0.06793 0.06912 0.07054 0.07070 0.07137 Eigenvalues --- 0.07196 0.07273 0.07296 0.07440 0.07578 Eigenvalues --- 0.07708 0.07732 0.08006 0.08548 0.08797 Eigenvalues --- 0.09017 0.09188 0.09344 0.10048 0.10196 Eigenvalues --- 0.10296 0.10304 0.10416 0.10471 0.10627 Eigenvalues --- 0.10769 0.10814 0.10838 0.10956 0.11256 Eigenvalues --- 0.11543 0.11643 0.12489 0.12769 0.13134 Eigenvalues --- 0.13674 0.14208 0.14603 0.14999 0.15723 Eigenvalues --- 0.15878 0.15929 0.15950 0.15957 0.15972 Eigenvalues --- 0.15988 0.15994 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16012 Eigenvalues --- 0.16012 0.16033 0.16043 0.16072 0.16166 Eigenvalues --- 0.16396 0.16877 0.17153 0.17307 0.17654 Eigenvalues --- 0.17894 0.17970 0.18292 0.18772 0.19395 Eigenvalues --- 0.19496 0.19804 0.20020 0.20194 0.20676 Eigenvalues --- 0.20801 0.21208 0.21664 0.22167 0.23046 Eigenvalues --- 0.23840 0.24218 0.24374 0.24777 0.24889 Eigenvalues --- 0.24913 0.24967 0.25064 0.25250 0.25439 Eigenvalues --- 0.25592 0.25640 0.25824 0.26093 0.26222 Eigenvalues --- 0.26300 0.26430 0.26551 0.26749 0.27083 Eigenvalues --- 0.27440 0.27878 0.28305 0.28615 0.28991 Eigenvalues --- 0.29399 0.30150 0.30740 0.30814 0.31126 Eigenvalues --- 0.31364 0.31404 0.31466 0.31546 0.31643 Eigenvalues --- 0.31728 0.31747 0.31767 0.31786 0.31893 Eigenvalues --- 0.31929 0.31935 0.31954 0.32035 0.32156 Eigenvalues --- 0.32238 0.32573 0.33441 0.33977 0.34025 Eigenvalues --- 0.34056 0.34062 0.34153 0.34196 0.34228 Eigenvalues --- 0.34233 0.34244 0.34273 0.34325 0.34376 Eigenvalues --- 0.34385 0.34665 0.37860 0.38533 0.39216 Eigenvalues --- 0.39574 0.39953 0.40617 0.40800 0.41619 Eigenvalues --- 0.41852 0.42170 0.42782 0.43111 0.43214 Eigenvalues --- 0.43607 0.43877 0.43980 0.44043 0.44082 Eigenvalues --- 0.44406 0.45424 0.45469 0.45702 0.45786 Eigenvalues --- 0.46034 0.46311 0.46738 0.48524 0.49725 Eigenvalues --- 0.50846 0.52239 0.52904 0.54169 0.55385 Eigenvalues --- 0.56019 0.56418 0.57167 0.57490 0.57652 Eigenvalues --- 0.57844 0.58073 0.58207 0.58284 0.58619 Eigenvalues --- 0.65604 0.71188 0.78989 0.94411 0.95409 Eigenvalues --- 0.96817 1.01592 3.98693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 RFO step: Lambda=-4.45859975D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 2.95D-04 SmlDif= 1.00D-05 RMS Error= 0.1384690131D-02 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.46427 0.80467 -0.29240 0.02346 Iteration 1 RMS(Cart)= 0.04015770 RMS(Int)= 0.00065042 Iteration 2 RMS(Cart)= 0.00104355 RMS(Int)= 0.00004331 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00004329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004329 ITry= 1 IFail=0 DXMaxC= 3.98D-01 DCOld= 1.00D+10 DXMaxT= 6.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53505 0.00029 0.00052 -0.00034 0.00022 2.53526 R2 2.58479 -0.00212 -0.00111 0.00122 0.00016 2.58495 R3 2.82573 -0.00063 0.00107 -0.00126 -0.00019 2.82554 R4 7.14907 -0.00034 -0.01858 0.00672 -0.01184 7.13722 R5 2.89098 -0.00067 -0.00050 -0.00039 -0.00092 2.89006 R6 2.06983 0.00012 -0.00023 0.00006 -0.00018 2.06966 R7 2.74436 -0.00232 0.00097 -0.00176 -0.00077 2.74358 R8 2.63105 -0.00107 0.00036 -0.00048 -0.00012 2.63093 R9 2.91423 0.00133 0.00082 -0.00024 0.00053 2.91476 R10 2.06417 0.00032 0.00039 0.00021 0.00060 2.06478 R11 2.68235 -0.00050 -0.00132 0.00107 -0.00025 2.68210 R12 2.85611 0.00021 -0.00092 0.00000 -0.00093 2.85518 R13 2.07634 0.00023 0.00002 0.00034 0.00036 2.07669 R14 2.69691 0.00012 0.00033 -0.00062 -0.00029 2.69662 R15 2.04854 0.00015 -0.00006 0.00024 0.00018 2.04873 R16 2.69917 -0.00083 -0.00102 0.00124 0.00022 2.69939 R17 1.83699 0.00023 -0.00017 0.00027 0.00010 1.83708 R18 1.83436 -0.00021 -0.00013 -0.00023 -0.00035 1.83400 R19 2.51584 -0.00148 -0.00148 -0.00120 -0.00269 2.51316 R20 2.31122 -0.00106 -0.00002 -0.00013 -0.00017 2.31104 R21 6.82906 0.00067 -0.02023 0.01580 -0.00440 6.82467 R22 2.73345 0.00014 0.00064 0.00003 0.00067 2.73413 R23 5.20480 0.00089 -0.02001 0.01799 -0.00208 5.20272 R24 2.05720 0.00006 -0.00002 0.00008 0.00006 2.05726 R25 2.06361 -0.00006 -0.00011 -0.00005 -0.00017 2.06344 R26 2.06447 -0.00014 -0.00013 -0.00015 -0.00028 2.06419 R27 2.91641 -0.00055 0.00058 -0.00178 -0.00119 2.91522 R28 2.06744 0.00035 0.00005 0.00031 0.00036 2.06780 R29 2.69940 -0.00086 0.00127 -0.00202 -0.00076 2.69865 R30 2.87939 -0.00012 -0.00014 -0.00032 -0.00046 2.87893 R31 2.90873 -0.00012 -0.00041 0.00034 -0.00007 2.90866 R32 2.07000 0.00033 -0.00013 0.00102 0.00089 2.07089 R33 2.69944 -0.00243 -0.00104 -0.00158 -0.00263 2.69681 R34 2.68709 -0.00037 0.00122 -0.00113 0.00009 2.68717 R35 2.94554 -0.00009 -0.00062 0.00122 0.00060 2.94614 R36 2.07987 0.00017 -0.00032 0.00049 0.00017 2.08004 R37 2.67094 -0.00160 -0.00053 0.00058 0.00005 2.67099 R38 2.91568 0.00020 0.00145 -0.00182 -0.00037 2.91531 R39 2.07513 0.00024 0.00012 0.00016 0.00029 2.07542 R40 2.67535 -0.00005 -0.00027 0.00017 -0.00010 2.67525 R41 2.06052 -0.00020 0.00015 -0.00048 -0.00033 2.06019 R42 2.72375 -0.00150 -0.00069 -0.00024 -0.00094 2.72281 R43 1.85973 -0.00090 -0.00074 -0.00020 -0.00094 1.85879 R44 1.83335 -0.00019 -0.00019 -0.00010 -0.00029 1.83306 R45 2.50771 0.00137 -0.00030 0.00137 0.00108 2.50879 R46 2.30643 -0.00060 0.00022 -0.00044 -0.00022 2.30620 R47 2.73246 0.00020 0.00043 0.00024 0.00067 2.73313 R48 2.91925 -0.00085 -0.00052 -0.00190 -0.00240 2.91685 R49 2.06657 0.00047 -0.00021 0.00116 0.00094 2.06751 R50 2.69091 0.00042 0.00014 0.00014 0.00026 2.69117 R51 2.89973 -0.00016 -0.00156 0.00050 -0.00107 2.89866 R52 2.90398 0.00062 0.00006 0.00159 0.00165 2.90564 R53 2.06156 0.00038 0.00080 -0.00011 0.00069 2.06225 R54 2.71501 0.00004 0.00306 -0.00319 -0.00016 2.71486 R55 2.65198 -0.00021 -0.00279 0.00259 -0.00021 2.65177 R56 2.89691 0.00003 0.00115 -0.00063 0.00051 2.89742 R57 2.07231 0.00004 0.00032 -0.00031 0.00001 2.07232 R58 2.68429 -0.00011 -0.00043 0.00045 0.00002 2.68431 R59 2.95449 0.00076 0.00287 -0.00169 0.00121 2.95570 R60 2.06359 0.00041 0.00039 0.00010 0.00049 2.06408 R61 2.71037 -0.00188 -0.00300 0.00047 -0.00253 2.70785 R62 2.05209 0.00082 0.00056 0.00054 0.00110 2.05319 R63 2.72759 -0.00081 -0.00066 -0.00014 -0.00080 2.72679 R64 1.83971 -0.00041 -0.00029 -0.00014 -0.00043 1.83928 R65 1.84025 -0.00054 -0.00007 -0.00069 -0.00076 1.83948 R66 2.50961 -0.00018 0.00370 -0.00445 -0.00075 2.50886 R67 2.31101 0.00064 -0.00078 0.00096 0.00018 2.31119 R68 2.74172 -0.00019 0.00139 -0.00194 -0.00054 2.74117 R69 2.05953 -0.00013 -0.00044 0.00026 -0.00018 2.05936 R70 2.05787 0.00030 0.00013 0.00032 0.00045 2.05832 R71 2.06057 -0.00001 0.00004 -0.00010 -0.00006 2.06051 R72 2.89297 -0.00015 -0.00003 -0.00124 -0.00128 2.89169 R73 2.08179 0.00012 -0.00005 0.00026 0.00021 2.08200 R74 2.69800 0.00056 0.00011 0.00069 0.00080 2.69880 R75 2.90351 0.00042 0.00014 0.00047 0.00061 2.90411 R76 2.91043 -0.00004 -0.00013 0.00051 0.00038 2.91081 R77 2.06798 0.00007 0.00007 0.00002 0.00009 2.06807 R78 2.69024 -0.00007 -0.00028 0.00049 0.00022 2.69046 R79 2.67054 0.00001 0.00024 -0.00035 -0.00012 2.67043 R80 2.91920 -0.00018 0.00009 -0.00045 -0.00036 2.91884 R81 2.06777 0.00029 0.00012 0.00028 0.00041 2.06818 R82 2.66212 0.00010 0.00012 -0.00003 0.00008 2.66220 R83 2.90712 -0.00047 -0.00047 0.00014 -0.00034 2.90679 R84 2.07148 0.00008 0.00026 -0.00015 0.00011 2.07158 R85 2.67230 -0.00048 -0.00042 -0.00020 -0.00062 2.67169 R86 2.06755 0.00023 0.00018 0.00008 0.00026 2.06781 R87 1.83341 -0.00022 -0.00027 -0.00003 -0.00030 1.83312 R88 1.83816 -0.00016 -0.00014 -0.00011 -0.00025 1.83791 R89 1.84052 -0.00075 0.00009 -0.00098 -0.00089 1.83963 R90 2.53064 0.00137 0.00091 -0.00010 0.00081 2.53145 R91 2.29167 -0.00064 -0.00012 -0.00020 -0.00032 2.29135 R92 2.71798 0.00014 0.00002 -0.00027 -0.00026 2.71772 R93 2.06112 0.00005 0.00012 -0.00012 0.00001 2.06112 R94 2.06164 -0.00031 -0.00009 -0.00026 -0.00034 2.06129 R95 2.06647 -0.00007 -0.00016 0.00026 0.00010 2.06656 R96 2.06469 -0.00030 -0.00025 -0.00003 -0.00027 2.06442 R97 2.06232 -0.00001 0.00001 -0.00012 -0.00011 2.06221 R98 2.05724 0.00007 0.00005 0.00009 0.00014 2.05738 A1 2.16001 0.00074 0.00254 -0.00216 0.00028 2.16029 A2 2.20019 0.00068 -0.00120 0.00233 0.00122 2.20141 A3 2.71241 -0.00119 -0.00589 0.00277 -0.00287 2.70954 A4 1.91771 -0.00145 -0.00072 -0.00001 -0.00072 1.91699 A5 0.69520 -0.00156 0.00673 -0.00647 -0.00015 0.69505 A6 1.91460 -0.00115 -0.00130 0.00037 -0.00092 1.91368 A7 1.89492 -0.00066 0.00198 -0.00200 0.00006 1.89498 A8 2.07153 0.00474 -0.00068 0.00158 0.00086 2.07239 A9 1.88587 0.00138 -0.00267 0.00173 -0.00095 1.88491 A10 1.92107 -0.00077 0.00171 -0.00171 0.00001 1.92108 A11 1.76307 -0.00385 0.00087 0.00009 0.00091 1.76398 A12 1.88716 0.00019 -0.00042 -0.00214 -0.00254 1.88462 A13 1.92411 -0.00046 -0.00340 0.00211 -0.00130 1.92281 A14 1.94884 0.00040 0.00317 -0.00121 0.00195 1.95079 A15 1.87626 0.00051 0.00082 -0.00035 0.00046 1.87672 A16 1.95687 -0.00118 -0.00192 0.00014 -0.00178 1.95509 A17 1.86943 0.00054 0.00159 0.00159 0.00318 1.87262 A18 1.93236 -0.00069 -0.00321 0.00151 -0.00164 1.93071 A19 1.86658 0.00033 0.00019 0.00178 0.00197 1.86855 A20 1.84722 -0.00011 0.00063 -0.00255 -0.00194 1.84528 A21 1.91362 -0.00039 -0.00102 0.00072 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1.85659 -0.00029 0.02371 -0.02932 -0.00559 1.85100 D175 1.92374 -0.00032 0.02385 -0.02924 -0.00540 1.91835 D176 -2.32831 -0.00001 0.02651 -0.02773 -0.00121 -2.32952 D177 -0.21425 -0.00023 0.02680 -0.03144 -0.00462 -0.21887 D178 -0.11691 -0.00119 0.02110 -0.02812 -0.00701 -0.12392 D179 1.91423 -0.00088 0.02376 -0.02661 -0.00283 1.91140 D180 -2.25490 -0.00110 0.02406 -0.03032 -0.00624 -2.26114 D181 1.65433 0.00003 -0.00522 0.01554 0.01036 1.66469 D182 -0.52942 0.00060 -0.00628 0.01714 0.01082 -0.51860 D183 -2.60648 -0.00002 -0.00630 0.01642 0.01012 -2.59636 D184 2.19184 0.00036 0.02045 -0.02054 -0.00008 2.19176 D185 -1.99371 0.00040 0.02072 -0.02534 -0.00463 -1.99834 D186 0.09655 0.00005 0.02036 -0.02239 -0.00203 0.09453 D187 -0.08520 0.00036 0.02530 -0.01886 0.00647 -0.07873 D188 3.02509 0.00037 -0.00223 0.00816 0.00590 3.03098 D189 -0.93416 0.00030 0.00455 0.00065 0.00520 -0.92896 D190 1.21642 0.00000 0.00383 -0.00004 0.00379 1.22021 D191 -2.99982 0.00016 0.00328 0.00157 0.00485 -2.99496 D192 -3.11911 -0.00041 0.00030 -0.01321 -0.01291 -3.13202 D193 1.09556 0.00001 -0.00073 -0.00961 -0.01034 1.08521 D194 -1.02798 0.00008 -0.00071 -0.00943 -0.01014 -1.03812 D195 1.07312 -0.00041 -0.00014 -0.01236 -0.01249 1.06064 D196 -0.99540 0.00001 -0.00117 -0.00876 -0.00992 -1.00531 D197 -3.11893 0.00008 -0.00114 -0.00858 -0.00971 -3.12865 D198 -1.05332 -0.00051 -0.00006 -0.01111 -0.01117 -1.06449 D199 -3.12184 -0.00010 -0.00109 -0.00751 -0.00860 -3.13044 D200 1.03781 -0.00003 -0.00107 -0.00733 -0.00840 1.02941 D201 1.05190 0.00006 0.00120 0.00244 0.00363 1.05554 D202 -1.01984 0.00015 0.00097 0.00335 0.00433 -1.01551 D203 -3.07899 -0.00033 -0.00082 0.00180 0.00098 -3.07801 D204 3.01683 0.00007 0.00426 0.00852 0.01277 3.02960 D205 -0.15962 -0.00008 0.00138 -0.01183 -0.01046 -0.17008 D206 -1.20211 -0.00005 0.00375 0.00990 0.01365 -1.18846 D207 1.90463 -0.00020 0.00087 -0.01045 -0.00958 1.89505 D208 0.87533 0.00047 0.00555 0.01070 0.01626 0.89158 D209 -2.30112 0.00032 0.00267 -0.00965 -0.00698 -2.30810 D210 2.95462 -0.00003 -0.00080 0.00061 -0.00019 2.95443 D211 0.89186 0.00003 -0.00044 0.00172 0.00129 0.89315 D212 -1.12586 -0.00001 -0.00076 0.00140 0.00064 -1.12522 D213 0.92518 -0.00004 -0.00046 -0.00078 -0.00124 0.92394 D214 -1.13758 0.00002 -0.00010 0.00033 0.00024 -1.13734 D215 3.12789 -0.00002 -0.00042 0.00001 -0.00041 3.12748 D216 -1.22047 0.00008 -0.00061 0.00008 -0.00053 -1.22100 D217 2.99995 0.00013 -0.00025 0.00119 0.00095 3.00090 D218 0.98223 0.00009 -0.00057 0.00087 0.00030 0.98254 D219 -1.02400 -0.00011 -0.00049 0.00261 0.00213 -1.02187 D220 -3.11381 -0.00004 -0.00025 0.00176 0.00151 -3.11230 D221 1.06420 0.00008 -0.00003 0.00205 0.00202 1.06622 D222 -2.80912 -0.00003 0.00702 -0.00657 0.00045 -2.80867 D223 -0.71035 0.00012 0.00724 -0.00670 0.00054 -0.70981 D224 1.32600 0.00010 0.00696 -0.00619 0.00077 1.32677 D225 -0.87692 -0.00010 0.00030 -0.00529 -0.00498 -0.88190 D226 1.19590 -0.00001 -0.00156 -0.00473 -0.00629 1.18960 D227 -3.04499 0.00025 0.00060 -0.00496 -0.00436 -3.04934 D228 1.17914 -0.00017 0.00025 -0.00644 -0.00619 1.17295 D229 -3.03123 -0.00008 -0.00161 -0.00589 -0.00750 -3.03873 D230 -0.98893 0.00018 0.00055 -0.00611 -0.00556 -0.99449 D231 -3.04898 -0.00026 0.00018 -0.00644 -0.00625 -3.05524 D232 -0.97617 -0.00017 -0.00168 -0.00588 -0.00756 -0.98373 D233 1.06613 0.00009 0.00048 -0.00611 -0.00562 1.06051 D234 -0.91437 -0.00004 -0.00051 0.00010 -0.00041 -0.91478 D235 1.26006 0.00003 -0.00036 0.00031 -0.00005 1.26001 D236 -2.94749 -0.00006 -0.00077 0.00008 -0.00069 -2.94818 D237 -1.15616 0.00010 0.00049 0.01403 0.01452 -1.14164 D238 0.91951 0.00025 0.00056 0.00999 0.01055 0.93005 D239 3.04205 0.00023 0.00122 0.00947 0.01069 3.05274 D240 3.05512 -0.00007 0.00121 0.01379 0.01501 3.07013 D241 -1.15240 0.00009 0.00128 0.00975 0.01103 -1.14137 D242 0.97015 0.00006 0.00194 0.00923 0.01117 0.98132 D243 1.02930 0.00004 -0.00007 0.01406 0.01400 1.04329 D244 3.10497 0.00020 0.00000 0.01002 0.01002 3.11499 D245 -1.05567 0.00017 0.00066 0.00950 0.01016 -1.04551 D246 1.34736 0.00007 0.00905 -0.00484 0.00421 1.35157 D247 -0.81084 0.00014 0.00943 -0.00282 0.00662 -0.80422 D248 -2.86611 0.00032 0.01026 -0.00399 0.00627 -2.85984 D249 0.10838 0.00007 0.00251 -0.01548 -0.01296 0.09542 D250 -2.99905 0.00021 0.00539 0.00438 0.00975 -2.98930 D251 2.76269 -0.00001 -0.00405 0.00622 0.00217 2.76486 D252 -1.44459 -0.00009 -0.00427 0.00643 0.00215 -1.44244 D253 0.69504 0.00019 -0.00413 0.00701 0.00288 0.69792 Item Value Threshold Converged? Maximum Force 0.010244 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.397519 0.001800 NO RMS Displacement 0.040261 0.001200 NO Predicted change in Energy=-4.947728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:42:55 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.446905 1.031192 0.990302 2 6 0 -5.435914 -0.775093 -0.236056 3 6 0 -6.514588 -0.555956 -1.297834 4 6 0 -7.849875 -0.291364 -0.572520 5 6 0 -7.668056 0.738193 0.518241 6 1 0 -6.640210 -1.459446 -1.899306 7 1 0 -8.555533 0.088347 -1.324540 8 1 0 -8.528391 1.257511 0.925047 9 1 0 -5.745958 -1.575587 0.444077 10 8 0 -5.296452 0.443990 0.539979 11 8 0 -4.122317 -0.980928 -0.648835 12 8 0 -6.173269 0.497685 -2.185404 13 1 0 -5.820043 1.236414 -1.661407 14 8 0 -8.271814 -1.556627 -0.065201 15 1 0 -9.097449 -1.438271 0.430998 16 6 0 -6.115201 2.115666 1.964748 17 8 0 -7.189541 2.621243 2.563774 18 8 0 -4.968904 2.496093 2.156805 19 6 0 -6.955225 3.705754 3.492358 20 1 0 -7.938815 3.967350 3.878736 21 1 0 -6.296492 3.373526 4.297340 22 1 0 -6.503434 4.553382 2.972180 23 6 0 -2.608918 -0.411004 -2.379628 24 6 0 -1.348021 -1.465443 -0.602234 25 6 0 -1.598582 -2.729678 -1.443696 26 6 0 -3.093671 -2.798176 -1.880265 27 6 0 -3.722475 -1.391531 -1.957274 28 1 0 -2.097970 -0.802424 -3.264539 29 1 0 -1.395677 -3.592961 -0.791676 30 1 0 -3.082984 -3.218521 -2.894849 31 1 0 -4.553501 -1.370157 -2.662603 32 1 0 -1.952484 -1.539480 0.308847 33 8 0 -1.692828 -0.265680 -1.293800 34 8 0 -0.012772 -1.354645 -0.125906 35 8 0 -0.802676 -2.760105 -2.611339 36 1 0 0.121401 -2.965139 -2.343808 37 8 0 -3.906004 -3.557501 -1.004085 38 1 0 -3.737449 -4.498216 -1.170121 39 6 0 -3.178647 0.963818 -2.705549 40 8 0 -3.467797 1.029599 -3.999600 41 8 0 -3.399694 1.847496 -1.893389 42 6 0 1.716460 0.206205 0.324006 43 6 0 3.756015 -1.077189 0.080796 44 6 0 3.397121 -1.023205 -1.413354 45 6 0 1.930841 -1.397388 -1.660046 46 6 0 0.955427 -0.527855 -0.800479 47 1 0 2.205895 1.086196 -0.103876 48 1 0 4.041160 -1.744366 -1.930776 49 1 0 1.729602 -1.229354 -2.720381 50 1 0 0.448001 0.208851 -1.417139 51 1 0 3.985407 -2.099176 0.387136 52 8 0 2.673989 -0.657906 0.927765 53 8 0 4.870839 -0.246583 0.271552 54 8 0 3.562713 0.287479 -1.935306 55 1 0 4.443932 0.583873 -1.647334 56 8 0 1.722527 -2.796882 -1.433522 57 1 0 1.403109 -2.890087 -0.518744 58 6 0 0.675256 0.730185 1.321103 59 8 0 0.509916 0.279309 2.558837 60 8 0 -0.074730 1.609750 0.921499 61 6 0 1.194953 -0.834997 3.185885 62 1 0 1.103404 -1.729786 2.570615 63 1 0 2.242419 -0.598327 3.368089 64 1 0 0.668032 -0.966978 4.131325 65 6 0 7.221475 -0.683398 0.611479 66 6 0 7.643273 1.612934 1.083489 67 6 0 6.306912 1.786174 1.829653 68 6 0 5.817744 0.430632 2.385490 69 6 0 5.841038 -0.627592 1.269383 70 1 0 7.949409 -0.984726 1.381652 71 1 0 5.567828 2.148528 1.108380 72 1 0 6.498098 0.113084 3.184247 73 1 0 5.582281 -1.609021 1.678287 74 1 0 7.893265 2.524296 0.531604 75 8 0 7.578559 0.596668 0.088492 76 8 0 8.615605 1.329160 2.068870 77 1 0 9.496860 1.508094 1.705063 78 8 0 6.421841 2.786594 2.814843 79 1 0 7.196781 2.556710 3.355703 80 8 0 4.536068 0.514119 2.976381 81 1 0 3.891376 0.537369 2.247329 82 6 0 7.268217 -1.722967 -0.519378 83 8 0 8.361896 -1.812311 -1.287737 84 8 0 6.358198 -2.505247 -0.692959 85 6 0 9.568433 -1.064144 -1.057934 86 1 0 10.350325 -1.625269 -1.571168 87 1 0 9.481123 -0.062161 -1.480104 88 1 0 9.808445 -0.999492 0.007019 89 6 0 -4.170616 2.204544 -4.465817 90 1 0 -5.203521 2.166699 -4.112108 91 1 0 -3.677680 3.108876 -4.105162 92 1 0 -4.136926 2.147250 -5.552503 93 19 0 -2.744553 1.729646 0.726869 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1049545 0.0226220 0.0205255 Leave Link 202 at Thu Oct 23 05:42:55 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8750.7852847143 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:42:55 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.85D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 764 764 776 777 780 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:42:58 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:42:58 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.006388 -0.004026 0.002346 Rot= 1.000000 0.000195 -0.000050 0.000002 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87394062780 Leave Link 401 at Thu Oct 23 05:43:15 2014, MaxMem= 1048576000 cpu: 141.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.08091081309 DIIS: error= 1.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.08091081309 IErMin= 1 ErrMin= 1.91D-03 ErrMax= 1.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-03 BMatP= 6.53D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.911 Goal= None Shift= 0.000 GapD= 0.911 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.59D-04 MaxDP=1.87D-02 OVMax= 2.27D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.59D-04 CP: 1.00D+00 E= -3496.09316679208 Delta-E= -0.012255978983 Rises=F Damp=F DIIS: error= 3.40D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09316679208 IErMin= 2 ErrMin= 3.40D-04 ErrMax= 3.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 6.53D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.40D-03 Coeff-Com: -0.570D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.568D-01 0.106D+01 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.99D-05 MaxDP=3.66D-03 DE=-1.23D-02 OVMax= 4.96D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.83D-05 CP: 1.00D+00 1.06D+00 E= -3496.09317587117 Delta-E= -0.000009079089 Rises=F Damp=F DIIS: error= 4.27D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.09317587117 IErMin= 2 ErrMin= 3.40D-04 ErrMax= 4.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-04 BMatP= 1.55D-04 IDIUse=3 WtCom= 3.26D-01 WtEn= 6.74D-01 Coeff-Com: -0.484D-01 0.633D+00 0.416D+00 Coeff-En: 0.000D+00 0.483D+00 0.517D+00 Coeff: -0.158D-01 0.532D+00 0.484D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=3.57D-03 DE=-9.08D-06 OVMax= 5.46D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 1.08D+00 3.25D-01 E= -3496.09332388989 Delta-E= -0.000148018722 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09332388989 IErMin= 4 ErrMin= 1.99D-04 ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-05 BMatP= 1.55D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: -0.166D-01 0.178D+00 0.338D+00 0.501D+00 Coeff-En: 0.000D+00 0.000D+00 0.243D+00 0.757D+00 Coeff: -0.166D-01 0.177D+00 0.338D+00 0.501D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=7.82D-06 MaxDP=1.33D-03 DE=-1.48D-04 OVMax= 2.29D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.80D-06 CP: 1.00D+00 1.08D+00 5.00D-01 5.67D-01 E= -3496.09337217063 Delta-E= -0.000048280745 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09337217063 IErMin= 5 ErrMin= 2.99D-05 ErrMax= 2.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-06 BMatP= 6.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-02 0.593D-01 0.180D+00 0.319D+00 0.448D+00 Coeff: -0.632D-02 0.593D-01 0.180D+00 0.319D+00 0.448D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.84D-04 DE=-4.83D-05 OVMax= 3.81D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 1.08D+00 5.19D-01 6.31D-01 6.21D-01 E= -3496.09337465113 Delta-E= -0.000002480499 Rises=F Damp=F DIIS: error= 8.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09337465113 IErMin= 6 ErrMin= 8.08D-06 ErrMax= 8.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 3.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-03-0.442D-02 0.302D-01 0.725D-01 0.207D+00 0.695D+00 Coeff: -0.192D-03-0.442D-02 0.302D-01 0.725D-01 0.207D+00 0.695D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=5.12D-07 MaxDP=6.88D-05 DE=-2.48D-06 OVMax= 8.49D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.50D-07 CP: 1.00D+00 1.08D+00 5.24D-01 6.47D-01 6.60D-01 CP: 7.50D-01 E= -3496.09337475698 Delta-E= -0.000000105849 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09337475698 IErMin= 7 ErrMin= 2.13D-06 ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.511D-03-0.879D-02-0.438D-03 0.105D-01 0.748D-01 0.383D+00 Coeff-Com: 0.540D+00 Coeff: 0.511D-03-0.879D-02-0.438D-03 0.105D-01 0.748D-01 0.383D+00 Coeff: 0.540D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=2.24D-05 DE=-1.06D-07 OVMax= 6.53D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 1.08D+00 5.23D-01 6.49D-01 6.73D-01 CP: 8.15D-01 5.88D-01 E= -3496.09337477665 Delta-E= -0.000000019669 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09337477665 IErMin= 8 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-09 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-03-0.503D-02-0.340D-02-0.103D-02 0.254D-01 0.164D+00 Coeff-Com: 0.335D+00 0.485D+00 Coeff: 0.338D-03-0.503D-02-0.340D-02-0.103D-02 0.254D-01 0.164D+00 Coeff: 0.335D+00 0.485D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=8.52D-08 MaxDP=9.60D-06 DE=-1.97D-08 OVMax= 3.07D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.56D-08 CP: 1.00D+00 1.08D+00 5.23D-01 6.49D-01 6.78D-01 CP: 8.21D-01 6.73D-01 6.21D-01 E= -3496.09337477984 Delta-E= -0.000000003189 Rises=F Damp=F DIIS: error= 3.53D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09337477984 IErMin= 9 ErrMin= 3.53D-07 ErrMax= 3.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-10 BMatP= 4.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.920D-04-0.114D-02-0.178D-02-0.253D-02 0.605D-03 0.217D-01 Coeff-Com: 0.933D-01 0.287D+00 0.603D+00 Coeff: 0.920D-04-0.114D-02-0.178D-02-0.253D-02 0.605D-03 0.217D-01 Coeff: 0.933D-01 0.287D+00 0.603D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=3.21D-06 DE=-3.19D-09 OVMax= 7.35D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.99D-08 CP: 1.00D+00 1.08D+00 5.23D-01 6.49D-01 6.78D-01 CP: 8.25D-01 6.83D-01 7.08D-01 7.09D-01 E= -3496.09337478018 Delta-E= -0.000000000344 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09337478018 IErMin=10 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-11 BMatP= 4.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.634D-05 0.481D-04-0.532D-03-0.126D-02-0.294D-02-0.894D-02 Coeff-Com: 0.922D-02 0.101D+00 0.349D+00 0.554D+00 Coeff: 0.634D-05 0.481D-04-0.532D-03-0.126D-02-0.294D-02-0.894D-02 Coeff: 0.922D-02 0.101D+00 0.349D+00 0.554D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.18D-06 DE=-3.44D-10 OVMax= 2.43D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.91D-09 CP: 1.00D+00 1.08D+00 5.23D-01 6.49D-01 6.78D-01 CP: 8.25D-01 6.86D-01 7.25D-01 7.67D-01 6.55D-01 E= -3496.09337478041 Delta-E= -0.000000000224 Rises=F Damp=F DIIS: error= 5.80D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.09337478041 IErMin=11 ErrMin= 5.80D-08 ErrMax= 5.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 6.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-05 0.142D-03-0.159D-03-0.533D-03-0.187D-02-0.758D-02 Coeff-Com: -0.345D-02 0.343D-01 0.158D+00 0.347D+00 0.474D+00 Coeff: -0.494D-05 0.142D-03-0.159D-03-0.533D-03-0.187D-02-0.758D-02 Coeff: -0.345D-02 0.343D-01 0.158D+00 0.347D+00 0.474D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=3.70D-09 MaxDP=5.06D-07 DE=-2.24D-10 OVMax= 8.74D-07 SCF Done: E(RB3LYP) = -3496.09337478 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0075 KE= 3.470088504365D+03 PE=-2.567523519857D+04 EE= 9.958268034712D+03 Leave Link 502 at Thu Oct 23 05:47:43 2014, MaxMem= 1048576000 cpu: 2128.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:47:43 2014, MaxMem= 1048576000 cpu: 5.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:47:43 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:48:55 2014, MaxMem= 1048576000 cpu: 567.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.94813691D+00 8.30321757D-01 4.51898269D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000409137 0.001376905 -0.000481025 2 6 0.000256665 -0.000249282 -0.000417013 3 6 0.000705395 0.000432313 -0.000435184 4 6 -0.000127693 0.000666219 0.000174410 5 6 -0.000127435 -0.001180210 0.000030295 6 1 0.000061963 -0.000267626 0.000138430 7 1 -0.000149279 0.000159169 0.000129281 8 1 -0.000071852 -0.000005507 0.000066441 9 1 -0.000354032 0.000172890 0.000307694 10 8 0.000158845 -0.000230941 -0.000009836 11 8 -0.000140503 -0.000575245 -0.000011691 12 8 -0.000467541 -0.000218910 0.000290460 13 1 0.000469989 -0.000013529 -0.000185207 14 8 -0.000186060 -0.000358055 0.000122842 15 1 -0.000055938 -0.000065820 -0.000099835 16 6 0.000845126 0.000318936 0.000306979 17 8 0.000126490 -0.000400462 -0.000188620 18 8 -0.001538741 0.000091318 0.000217718 19 6 0.000095121 0.000088997 -0.000034005 20 1 -0.000038886 -0.000007562 -0.000014722 21 1 -0.000019974 -0.000012611 -0.000003413 22 1 -0.000028322 -0.000018998 0.000052798 23 6 0.001626269 0.000483509 -0.000255833 24 6 -0.000249760 0.001630074 -0.001047953 25 6 0.000845324 0.000048061 0.000657109 26 6 0.000250696 -0.000288314 -0.000359526 27 6 -0.000662615 0.001154065 0.000595373 28 1 0.000003314 -0.000267694 0.000060832 29 1 -0.000195968 -0.000113481 -0.000068596 30 1 -0.000036436 0.000002199 -0.000190438 31 1 -0.000104504 -0.000096380 -0.000039515 32 1 -0.000119797 0.000317536 -0.000038045 33 8 -0.000013415 -0.000756755 0.001348272 34 8 0.001382964 -0.000985700 -0.000754609 35 8 -0.000532938 0.000041534 -0.000279437 36 1 -0.000592272 0.000350628 0.000521965 37 8 0.000175279 -0.000004487 -0.000113327 38 1 0.000056581 0.000061354 0.000029379 39 6 -0.002773763 -0.001319292 0.000367479 40 8 0.000630296 0.000507099 -0.000346195 41 8 0.001135025 0.000493189 -0.000425815 42 6 -0.000284784 0.000343804 -0.000190650 43 6 0.000290046 0.000443051 0.000045583 44 6 -0.000177618 -0.000058439 -0.000063866 45 6 -0.000513399 -0.001570476 -0.000457024 46 6 -0.000193192 -0.000045280 0.001451854 47 1 0.000188115 0.000175349 -0.000103699 48 1 0.000138378 0.000033658 -0.000001843 49 1 -0.000347733 0.000251220 -0.000196383 50 1 -0.000310096 -0.000021660 -0.000228992 51 1 -0.000098353 -0.000121433 0.000016392 52 8 -0.000023594 -0.000833155 0.000528004 53 8 0.000189839 0.000089067 0.000396986 54 8 0.000097567 0.000042016 -0.000146697 55 1 -0.000117960 -0.000074967 -0.000079879 56 8 0.000781148 0.001275775 0.000622569 57 1 -0.000191921 -0.000051503 -0.000229090 58 6 -0.000175641 -0.000545628 -0.000463777 59 8 0.000140519 0.000797811 0.000476863 60 8 -0.000636184 0.000335887 0.000018897 61 6 -0.000309334 -0.000453404 0.000014268 62 1 0.000190100 0.000092480 0.000228615 63 1 -0.000070918 -0.000125984 0.000152531 64 1 -0.000083575 -0.000024079 -0.000037982 65 6 -0.000226497 0.000058214 -0.000114837 66 6 -0.000092823 0.000151892 0.000106840 67 6 -0.000017436 -0.000014267 0.000013652 68 6 0.000025569 -0.000010785 -0.000070068 69 6 -0.000333506 0.000123795 -0.000526155 70 1 0.000015094 -0.000123321 -0.000131797 71 1 -0.000076070 0.000009707 -0.000052579 72 1 0.000084193 -0.000209126 -0.000075053 73 1 -0.000201985 0.000006463 0.000071893 74 1 0.000022412 -0.000008966 -0.000070860 75 8 0.000048726 0.000471186 -0.000062965 76 8 0.000172240 -0.000213826 -0.000094448 77 1 -0.000085893 0.000074850 0.000049324 78 8 0.000030614 0.000018936 -0.000043618 79 1 -0.000057611 0.000021896 0.000041519 80 8 -0.000410710 0.000128127 -0.000420245 81 1 0.000348915 -0.000013742 -0.000141000 82 6 0.000703549 -0.001545134 0.002193961 83 8 0.000284717 0.000160497 -0.000547994 84 8 -0.000403650 0.000908914 -0.000681599 85 6 -0.000095000 0.000289318 -0.000265450 86 1 -0.000047093 -0.000049117 -0.000053097 87 1 0.000062114 -0.000011814 0.000040462 88 1 0.000058958 -0.000039269 -0.000068515 89 6 -0.000441262 0.000170101 0.000413385 90 1 0.000018950 -0.000048508 -0.000037769 91 1 0.000153994 0.000021400 -0.000135897 92 1 0.000077601 -0.000011621 -0.000047212 93 19 0.001253729 -0.001229043 -0.000660479 ------------------------------------------------------------------- Cartesian Forces: Max 0.002773763 RMS 0.000493606 Leave Link 716 at Thu Oct 23 05:48:55 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004011436 RMS 0.000528850 Search for a local minimum. Step number 38 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .52885D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 DE= -3.70D-04 DEPred=-4.95D-04 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 1.1343D+00 7.2634D-01 Trust test= 7.48D-01 RLast= 2.42D-01 DXMaxT set to 7.26D-01 ITU= 1 -1 1 0 1 0 0 0 1 1 0 1 -1 1 0 1 0 1 1 0 ITU= -1 1 1 1 1 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00168 0.00293 0.00333 0.00383 0.00427 Eigenvalues --- 0.00474 0.00510 0.00579 0.00640 0.00730 Eigenvalues --- 0.00808 0.00886 0.01174 0.01315 0.01338 Eigenvalues --- 0.01364 0.01401 0.01439 0.01497 0.01507 Eigenvalues --- 0.01553 0.01558 0.01573 0.01596 0.01618 Eigenvalues --- 0.01644 0.01690 0.01695 0.01728 0.01745 Eigenvalues --- 0.01822 0.01833 0.02031 0.02138 0.02225 Eigenvalues --- 0.02321 0.02409 0.02504 0.02595 0.02819 Eigenvalues --- 0.02889 0.02941 0.03061 0.03147 0.03259 Eigenvalues --- 0.03317 0.03657 0.03770 0.04050 0.04125 Eigenvalues --- 0.04215 0.04357 0.04474 0.04513 0.04643 Eigenvalues --- 0.04662 0.04730 0.04766 0.04853 0.04906 Eigenvalues --- 0.04956 0.05044 0.05110 0.05177 0.05235 Eigenvalues --- 0.05291 0.05334 0.05418 0.05464 0.05557 Eigenvalues --- 0.05647 0.05778 0.05884 0.06008 0.06286 Eigenvalues --- 0.06494 0.06550 0.06596 0.06694 0.06763 Eigenvalues --- 0.06813 0.06878 0.07048 0.07069 0.07130 Eigenvalues --- 0.07187 0.07286 0.07325 0.07437 0.07590 Eigenvalues --- 0.07720 0.07741 0.08020 0.08557 0.08799 Eigenvalues --- 0.09028 0.09194 0.09347 0.10014 0.10191 Eigenvalues --- 0.10297 0.10309 0.10404 0.10499 0.10646 Eigenvalues --- 0.10768 0.10817 0.10847 0.10955 0.11228 Eigenvalues --- 0.11525 0.11624 0.12469 0.12809 0.13099 Eigenvalues --- 0.14001 0.14230 0.14601 0.15004 0.15715 Eigenvalues --- 0.15869 0.15921 0.15943 0.15957 0.15963 Eigenvalues --- 0.15988 0.15994 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16012 Eigenvalues --- 0.16022 0.16032 0.16065 0.16099 0.16170 Eigenvalues --- 0.16405 0.16868 0.17113 0.17302 0.17688 Eigenvalues --- 0.17932 0.18019 0.18456 0.18843 0.19368 Eigenvalues --- 0.19593 0.19733 0.20029 0.20246 0.20666 Eigenvalues --- 0.20743 0.21246 0.21604 0.22174 0.23017 Eigenvalues --- 0.23825 0.24225 0.24402 0.24739 0.24867 Eigenvalues --- 0.24911 0.24948 0.25228 0.25287 0.25430 Eigenvalues --- 0.25589 0.25701 0.25869 0.26202 0.26252 Eigenvalues --- 0.26334 0.26419 0.26551 0.26799 0.27086 Eigenvalues --- 0.27530 0.27825 0.28286 0.28665 0.29020 Eigenvalues --- 0.29591 0.30162 0.30728 0.30896 0.31096 Eigenvalues --- 0.31362 0.31449 0.31504 0.31535 0.31652 Eigenvalues --- 0.31736 0.31746 0.31769 0.31785 0.31912 Eigenvalues --- 0.31929 0.31941 0.31966 0.32063 0.32158 Eigenvalues --- 0.32310 0.32706 0.33416 0.33939 0.34025 Eigenvalues --- 0.34053 0.34064 0.34153 0.34198 0.34218 Eigenvalues --- 0.34231 0.34244 0.34267 0.34322 0.34366 Eigenvalues --- 0.34385 0.34522 0.37904 0.38524 0.39211 Eigenvalues --- 0.39634 0.39934 0.40673 0.40784 0.41621 Eigenvalues --- 0.41821 0.42313 0.42753 0.43106 0.43245 Eigenvalues --- 0.43591 0.43887 0.43994 0.44046 0.44073 Eigenvalues --- 0.44413 0.45113 0.45562 0.45640 0.45785 Eigenvalues --- 0.46034 0.46261 0.46509 0.48396 0.49694 Eigenvalues --- 0.50988 0.52609 0.53243 0.54208 0.55424 Eigenvalues --- 0.55619 0.56325 0.56907 0.57470 0.57650 Eigenvalues --- 0.57731 0.58054 0.58176 0.58260 0.58340 Eigenvalues --- 0.67002 0.71348 0.81781 0.94358 0.95363 Eigenvalues --- 0.96813 1.01552 4.06533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.60816236D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.95D-04 SmlDif= 1.00D-05 RMS Error= 0.8268077299D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.70017 0.15207 0.23877 -0.14641 0.05540 Iteration 1 RMS(Cart)= 0.02595491 RMS(Int)= 0.00007745 Iteration 2 RMS(Cart)= 0.00041713 RMS(Int)= 0.00000951 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000951 ITry= 1 IFail=0 DXMaxC= 1.15D-01 DCOld= 1.00D+10 DXMaxT= 7.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53526 0.00058 0.00007 -0.00006 0.00002 2.53528 R2 2.58495 -0.00168 -0.00026 0.00083 0.00059 2.58554 R3 2.82554 -0.00024 0.00036 -0.00111 -0.00075 2.82479 R4 7.13722 0.00001 -0.00234 0.00475 0.00242 7.13964 R5 2.89006 -0.00034 0.00018 -0.00085 -0.00068 2.88939 R6 2.06966 0.00016 -0.00002 0.00058 0.00056 2.07022 R7 2.74358 -0.00176 0.00054 -0.00112 -0.00058 2.74301 R8 2.63093 -0.00150 0.00006 -0.00093 -0.00086 2.63006 R9 2.91476 0.00088 0.00008 0.00139 0.00145 2.91621 R10 2.06478 0.00014 -0.00006 0.00046 0.00040 2.06518 R11 2.68210 -0.00023 -0.00033 0.00046 0.00013 2.68223 R12 2.85518 0.00047 -0.00006 -0.00018 -0.00024 2.85494 R13 2.07669 0.00006 -0.00009 0.00047 0.00038 2.07707 R14 2.69662 0.00045 0.00017 -0.00004 0.00012 2.69674 R15 2.04873 0.00008 -0.00007 0.00030 0.00023 2.04896 R16 2.69939 -0.00139 -0.00038 -0.00007 -0.00045 2.69894 R17 1.83708 0.00006 -0.00007 0.00021 0.00014 1.83722 R18 1.83400 -0.00001 0.00007 -0.00025 -0.00018 1.83382 R19 2.51316 -0.00033 0.00018 -0.00142 -0.00124 2.51192 R20 2.31104 -0.00080 -0.00006 -0.00212 -0.00219 2.30885 R21 6.82467 0.00031 -0.00532 0.01438 0.00906 6.83373 R22 2.73413 0.00004 0.00005 -0.00010 -0.00005 2.73407 R23 5.20272 0.00097 -0.00578 0.02002 0.01423 5.21695 R24 2.05726 0.00003 -0.00003 0.00012 0.00010 2.05736 R25 2.06344 -0.00001 0.00002 0.00000 0.00002 2.06346 R26 2.06419 -0.00005 0.00005 -0.00013 -0.00009 2.06411 R27 2.91522 -0.00036 0.00046 0.00022 0.00068 2.91590 R28 2.06780 0.00005 -0.00008 0.00036 0.00028 2.06808 R29 2.69865 -0.00047 0.00057 -0.00141 -0.00084 2.69781 R30 2.87893 0.00033 0.00010 -0.00029 -0.00020 2.87874 R31 2.90866 0.00007 -0.00006 -0.00031 -0.00036 2.90830 R32 2.07089 0.00001 -0.00026 0.00076 0.00050 2.07139 R33 2.69681 -0.00165 0.00045 -0.00304 -0.00259 2.69422 R34 2.68717 -0.00034 0.00035 0.00107 0.00142 2.68859 R35 2.94614 0.00029 -0.00030 0.00046 0.00015 2.94629 R36 2.08004 0.00001 -0.00014 0.00044 0.00030 2.08034 R37 2.67099 -0.00084 -0.00007 -0.00044 -0.00051 2.67049 R38 2.91531 0.00013 0.00048 -0.00062 -0.00015 2.91516 R39 2.07542 0.00017 -0.00004 0.00045 0.00040 2.07582 R40 2.67525 -0.00022 -0.00007 -0.00005 -0.00012 2.67513 R41 2.06019 0.00010 0.00013 -0.00011 0.00002 2.06021 R42 2.72281 -0.00151 0.00006 -0.00101 -0.00095 2.72186 R43 1.85879 -0.00049 0.00002 -0.00040 -0.00037 1.85842 R44 1.83306 -0.00006 0.00004 -0.00017 -0.00014 1.83292 R45 2.50879 0.00009 -0.00039 0.00112 0.00073 2.50952 R46 2.30620 -0.00013 0.00009 -0.00051 -0.00042 2.30578 R47 2.73313 0.00014 -0.00006 0.00027 0.00021 2.73334 R48 2.91685 -0.00048 0.00057 -0.00168 -0.00111 2.91574 R49 2.06751 0.00027 -0.00032 0.00132 0.00100 2.06852 R50 2.69117 0.00027 -0.00005 -0.00019 -0.00025 2.69092 R51 2.89866 0.00092 -0.00023 0.00038 0.00014 2.89880 R52 2.90564 0.00030 -0.00049 0.00184 0.00135 2.90698 R53 2.06225 0.00010 0.00001 -0.00009 -0.00008 2.06217 R54 2.71486 0.00042 0.00096 -0.00207 -0.00112 2.71374 R55 2.65177 0.00007 -0.00079 0.00191 0.00113 2.65290 R56 2.89742 0.00003 0.00022 -0.00045 -0.00023 2.89718 R57 2.07232 0.00006 0.00010 -0.00003 0.00007 2.07239 R58 2.68431 0.00005 -0.00013 0.00046 0.00033 2.68464 R59 2.95570 -0.00005 0.00052 -0.00170 -0.00117 2.95453 R60 2.06408 0.00029 -0.00002 0.00050 0.00048 2.06456 R61 2.70785 -0.00122 -0.00027 -0.00072 -0.00099 2.70686 R62 2.05319 0.00026 -0.00012 0.00046 0.00034 2.05353 R63 2.72679 -0.00078 0.00002 -0.00110 -0.00107 2.72572 R64 1.83928 -0.00015 0.00004 -0.00030 -0.00026 1.83902 R65 1.83948 -0.00015 0.00021 -0.00054 -0.00033 1.83915 R66 2.50886 0.00070 0.00134 -0.00286 -0.00152 2.50734 R67 2.31119 0.00063 -0.00028 0.00102 0.00074 2.31193 R68 2.74117 0.00042 0.00055 -0.00092 -0.00037 2.74081 R69 2.05936 -0.00022 -0.00009 0.00003 -0.00006 2.05930 R70 2.05832 -0.00007 -0.00008 0.00019 0.00012 2.05844 R71 2.06051 0.00001 0.00003 -0.00011 -0.00008 2.06044 R72 2.89169 0.00021 0.00041 0.00029 0.00070 2.89239 R73 2.08200 -0.00005 -0.00007 0.00030 0.00022 2.08223 R74 2.69880 0.00050 -0.00019 0.00043 0.00024 2.69904 R75 2.90411 -0.00024 -0.00012 -0.00018 -0.00031 2.90381 R76 2.91081 0.00002 -0.00016 0.00001 -0.00016 2.91066 R77 2.06807 0.00003 -0.00001 0.00013 0.00013 2.06819 R78 2.69046 -0.00004 -0.00015 -0.00019 -0.00034 2.69012 R79 2.67043 0.00006 0.00010 -0.00025 -0.00015 2.67027 R80 2.91884 -0.00004 0.00015 0.00020 0.00035 2.91919 R81 2.06818 0.00009 -0.00008 0.00031 0.00023 2.06841 R82 2.66220 0.00002 0.00000 0.00001 0.00002 2.66222 R83 2.90679 -0.00056 0.00000 -0.00033 -0.00034 2.90645 R84 2.07158 0.00006 0.00005 0.00008 0.00013 2.07172 R85 2.67169 -0.00017 0.00004 -0.00004 0.00000 2.67169 R86 2.06781 0.00007 -0.00003 0.00021 0.00018 2.06799 R87 1.83312 -0.00008 0.00002 -0.00016 -0.00015 1.83297 R88 1.83791 -0.00003 0.00004 -0.00017 -0.00013 1.83778 R89 1.83963 -0.00013 0.00029 -0.00067 -0.00038 1.83925 R90 2.53145 0.00070 0.00004 0.00043 0.00047 2.53192 R91 2.29135 -0.00018 0.00007 -0.00016 -0.00009 2.29126 R92 2.71772 0.00002 0.00007 -0.00031 -0.00024 2.71748 R93 2.06112 0.00002 0.00004 -0.00001 0.00003 2.06115 R94 2.06129 -0.00003 0.00007 -0.00016 -0.00009 2.06121 R95 2.06656 -0.00006 -0.00007 0.00009 0.00002 2.06658 R96 2.06442 -0.00003 0.00002 -0.00005 -0.00003 2.06439 R97 2.06221 0.00004 0.00003 -0.00003 0.00000 2.06220 R98 2.05738 0.00005 -0.00002 0.00015 0.00013 2.05751 A1 2.16029 0.00053 0.00060 -0.00254 -0.00197 2.15832 A2 2.20141 0.00032 -0.00080 0.00312 0.00235 2.20376 A3 2.70954 -0.00025 -0.00096 0.00204 0.00112 2.71066 A4 1.91699 -0.00086 0.00015 -0.00039 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-2.56292 D158 -0.43996 -0.00041 -0.00480 -0.00868 -0.01349 -0.45345 D159 1.58623 -0.00066 -0.00517 -0.01000 -0.01517 1.57106 D160 0.94180 -0.00010 -0.00316 0.00442 0.00128 0.94307 D161 3.03543 -0.00023 -0.00358 0.00586 0.00229 3.03772 D162 -1.23729 0.00003 -0.00294 0.00746 0.00453 -1.23277 D163 3.00998 -0.00001 -0.00307 0.00459 0.00153 3.01151 D164 -1.17957 -0.00015 -0.00349 0.00603 0.00254 -1.17703 D165 0.83089 0.00012 -0.00285 0.00763 0.00478 0.83567 D166 -1.17756 -0.00013 -0.00301 0.00398 0.00097 -1.17659 D167 0.91607 -0.00027 -0.00343 0.00541 0.00199 0.91806 D168 2.92654 0.00000 -0.00279 0.00701 0.00422 2.93076 D169 0.85320 0.00004 0.00057 0.00082 0.00139 0.85459 D170 2.97858 0.00002 0.00122 -0.00065 0.00057 2.97915 D171 -1.23673 0.00003 0.00066 0.00094 0.00161 -1.23512 D172 -2.29497 -0.00040 0.00764 -0.01696 -0.00932 -2.30428 D173 -0.25965 -0.00023 0.00726 -0.01629 -0.00902 -0.26867 D174 1.85100 -0.00020 0.00832 -0.01636 -0.00804 1.84296 D175 1.91835 -0.00026 0.00839 -0.02005 -0.01165 1.90669 D176 -2.32952 -0.00009 0.00802 -0.01938 -0.01136 -2.34088 D177 -0.21887 -0.00005 0.00907 -0.01945 -0.01038 -0.22925 D178 -0.12392 -0.00057 0.00802 -0.02046 -0.01244 -0.13636 D179 1.91140 -0.00039 0.00764 -0.01979 -0.01214 1.89926 D180 -2.26114 -0.00036 0.00870 -0.01986 -0.01116 -2.27230 D181 1.66469 -0.00008 -0.00467 0.01857 0.01391 1.67859 D182 -0.51860 0.00038 -0.00517 0.02232 0.01713 -0.50146 D183 -2.59636 0.00014 -0.00499 0.02192 0.01692 -2.57943 D184 2.19176 0.00011 0.00651 -0.00817 -0.00166 2.19010 D185 -1.99834 0.00006 0.00801 -0.00713 0.00087 -1.99747 D186 0.09453 -0.00032 0.00705 -0.01171 -0.00465 0.08987 D187 -0.07873 -0.00027 0.00589 -0.02025 -0.01435 -0.09308 D188 3.03098 -0.00027 -0.00203 0.00530 0.00326 3.03425 D189 -0.92896 0.00010 0.00027 0.00635 0.00662 -0.92234 D190 1.22021 0.00026 0.00044 0.00588 0.00632 1.22653 D191 -2.99496 0.00016 -0.00004 0.00674 0.00670 -2.98826 D192 -3.13202 -0.00024 0.00404 -0.00193 0.00212 -3.12991 D193 1.08521 0.00025 0.00294 0.00086 0.00380 1.08901 D194 -1.03812 0.00009 0.00293 0.00131 0.00425 -1.03387 D195 1.06064 -0.00029 0.00379 -0.00131 0.00248 1.06312 D196 -1.00531 0.00019 0.00269 0.00148 0.00417 -1.00115 D197 -3.12865 0.00004 0.00268 0.00193 0.00461 -3.12403 D198 -1.06449 -0.00033 0.00342 -0.00206 0.00135 -1.06314 D199 -3.13044 0.00015 0.00231 0.00073 0.00304 -3.12740 D200 1.02941 0.00000 0.00230 0.00118 0.00348 1.03290 D201 1.05554 -0.00003 -0.00060 0.00146 0.00086 1.05640 D202 -1.01551 -0.00012 -0.00088 0.00199 0.00111 -1.01440 D203 -3.07801 -0.00014 -0.00044 0.00238 0.00194 -3.07607 D204 3.02960 -0.00058 -0.00145 0.00246 0.00101 3.03061 D205 -0.17008 0.00048 0.00487 0.01569 0.02056 -0.14952 D206 -1.18846 -0.00055 -0.00184 0.00217 0.00032 -1.18813 D207 1.89505 0.00051 0.00448 0.01540 0.01988 1.91492 D208 0.89158 -0.00046 -0.00206 0.00154 -0.00052 0.89106 D209 -2.30810 0.00060 0.00425 0.01477 0.01903 -2.28907 D210 2.95443 -0.00004 -0.00013 0.00046 0.00033 2.95476 D211 0.89315 -0.00003 -0.00045 0.00143 0.00098 0.89413 D212 -1.12522 -0.00003 -0.00033 0.00232 0.00199 -1.12323 D213 0.92394 0.00000 0.00026 0.00046 0.00072 0.92466 D214 -1.13734 0.00002 -0.00005 0.00143 0.00137 -1.13597 D215 3.12748 0.00002 0.00006 0.00232 0.00238 3.12986 D216 -1.22100 0.00005 0.00005 0.00131 0.00137 -1.21963 D217 3.00090 0.00007 -0.00026 0.00228 0.00202 3.00292 D218 0.98254 0.00007 -0.00015 0.00317 0.00303 0.98557 D219 -1.02187 -0.00008 -0.00097 -0.00211 -0.00308 -1.02495 D220 -3.11230 -0.00003 -0.00072 -0.00203 -0.00275 -3.11505 D221 1.06622 0.00002 -0.00080 -0.00204 -0.00284 1.06338 D222 -2.80867 -0.00001 0.00206 -0.00434 -0.00227 -2.81095 D223 -0.70981 0.00010 0.00213 -0.00357 -0.00144 -0.71124 D224 1.32677 0.00007 0.00200 -0.00359 -0.00160 1.32518 D225 -0.88190 -0.00014 0.00174 0.00281 0.00455 -0.87735 D226 1.18960 -0.00007 0.00154 0.00573 0.00728 1.19688 D227 -3.04934 0.00026 0.00161 0.00818 0.00979 -3.03955 D228 1.17295 -0.00016 0.00207 0.00173 0.00381 1.17676 D229 -3.03873 -0.00009 0.00188 0.00466 0.00653 -3.03220 D230 -0.99449 0.00023 0.00194 0.00711 0.00905 -0.98545 D231 -3.05524 -0.00018 0.00203 0.00049 0.00252 -3.05271 D232 -0.98373 -0.00011 0.00184 0.00341 0.00525 -0.97848 D233 1.06051 0.00022 0.00190 0.00586 0.00776 1.06827 D234 -0.91478 0.00000 -0.00013 -0.00172 -0.00185 -0.91663 D235 1.26001 -0.00005 -0.00013 0.00075 0.00063 1.26064 D236 -2.94818 -0.00003 -0.00010 -0.00059 -0.00069 -2.94888 D237 -1.14164 -0.00047 -0.00442 -0.00761 -0.01202 -1.15366 D238 0.93005 0.00005 -0.00319 -0.00411 -0.00730 0.92275 D239 3.05274 0.00012 -0.00304 -0.00365 -0.00669 3.04605 D240 3.07013 -0.00053 -0.00439 -0.01134 -0.01572 3.05440 D241 -1.14137 -0.00001 -0.00316 -0.00785 -0.01100 -1.15237 D242 0.98132 0.00007 -0.00301 -0.00738 -0.01039 0.97093 D243 1.04329 -0.00066 -0.00446 -0.01248 -0.01693 1.02636 D244 3.11499 -0.00014 -0.00322 -0.00899 -0.01221 3.10277 D245 -1.04551 -0.00007 -0.00308 -0.00852 -0.01160 -1.05712 D246 1.35157 -0.00003 0.00149 -0.00193 -0.00043 1.35114 D247 -0.80422 -0.00004 0.00085 0.00155 0.00240 -0.80182 D248 -2.85984 0.00005 0.00126 0.00084 0.00210 -2.85773 D249 0.09542 0.00026 0.00480 0.00274 0.00753 0.10295 D250 -2.98930 -0.00077 -0.00136 -0.01030 -0.01165 -3.00095 D251 2.76486 0.00005 -0.00178 0.00378 0.00200 2.76687 D252 -1.44244 0.00001 -0.00184 0.00366 0.00182 -1.44062 D253 0.69792 0.00014 -0.00199 0.00452 0.00253 0.70045 Item Value Threshold Converged? Maximum Force 0.004011 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.114682 0.001800 NO RMS Displacement 0.026097 0.001200 NO Predicted change in Energy=-1.773606D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:48:55 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.434482 1.052977 0.979199 2 6 0 -5.437474 -0.763142 -0.241238 3 6 0 -6.509743 -0.538741 -1.307877 4 6 0 -7.844872 -0.258246 -0.586626 5 6 0 -7.657392 0.766094 0.507906 6 1 0 -6.643203 -1.443975 -1.905412 7 1 0 -8.543652 0.131590 -1.340179 8 1 0 -8.515601 1.286161 0.918558 9 1 0 -5.760712 -1.553395 0.445178 10 8 0 -5.287996 0.461782 0.523074 11 8 0 -4.124862 -0.986841 -0.646245 12 8 0 -6.155217 0.507725 -2.198861 13 1 0 -5.785758 1.240678 -1.677821 14 8 0 -8.283830 -1.520068 -0.085026 15 1 0 -9.110675 -1.393575 0.406948 16 6 0 -6.094481 2.129870 1.958571 17 8 0 -7.164491 2.638605 2.561208 18 8 0 -4.946745 2.501564 2.151770 19 6 0 -6.921437 3.715151 3.496744 20 1 0 -7.903074 3.982762 3.884111 21 1 0 -6.266217 3.372178 4.300101 22 1 0 -6.461995 4.562159 2.982389 23 6 0 -2.608727 -0.426515 -2.375753 24 6 0 -1.352786 -1.482754 -0.597493 25 6 0 -1.609168 -2.747452 -1.436148 26 6 0 -3.103971 -2.810612 -1.874784 27 6 0 -3.727508 -1.401822 -1.953799 28 1 0 -2.098251 -0.820569 -3.259951 29 1 0 -1.411195 -3.611058 -0.782774 30 1 0 -3.094238 -3.231529 -2.889372 31 1 0 -4.558555 -1.376356 -2.658981 32 1 0 -1.954576 -1.553166 0.315961 33 8 0 -1.695197 -0.283361 -1.288064 34 8 0 -0.014684 -1.379918 -0.125153 35 8 0 -0.814289 -2.782429 -2.604039 36 1 0 0.111407 -2.977834 -2.335627 37 8 0 -3.919455 -3.566297 -0.998487 38 1 0 -3.750081 -4.507561 -1.160095 39 6 0 -3.174794 0.950208 -2.699537 40 8 0 -3.471019 1.018189 -3.992270 41 8 0 -3.383558 1.836062 -1.886831 42 6 0 1.715745 0.175798 0.339706 43 6 0 3.757575 -1.091894 0.065542 44 6 0 3.387340 -1.027800 -1.426172 45 6 0 1.920529 -1.405322 -1.663679 46 6 0 0.950916 -0.543751 -0.790763 47 1 0 2.201183 1.062870 -0.079377 48 1 0 4.031044 -1.741891 -1.953792 49 1 0 1.708194 -1.233213 -2.721455 50 1 0 0.442424 0.200844 -1.397302 51 1 0 4.001683 -2.113794 0.360445 52 8 0 2.678065 -0.695135 0.925469 53 8 0 4.862592 -0.247469 0.257089 54 8 0 3.543447 0.287284 -1.940400 55 1 0 4.425995 0.584603 -1.657965 56 8 0 1.719129 -2.805710 -1.439747 57 1 0 1.394480 -2.901941 -0.527314 58 6 0 0.680435 0.686141 1.350044 59 8 0 0.533028 0.230502 2.587435 60 8 0 -0.070603 1.572773 0.967183 61 6 0 1.223751 -0.888792 3.198714 62 1 0 1.125691 -1.779355 2.578393 63 1 0 2.273408 -0.654505 3.371521 64 1 0 0.706679 -1.027665 4.148548 65 6 0 7.219886 -0.663518 0.609517 66 6 0 7.624162 1.634419 1.084777 67 6 0 6.279792 1.800936 1.817799 68 6 0 5.789945 0.443711 2.369431 69 6 0 5.833833 -0.617637 1.257164 70 1 0 7.943956 -0.959293 1.385632 71 1 0 5.546518 2.159255 1.088441 72 1 0 6.457785 0.130619 3.180509 73 1 0 5.580759 -1.599671 1.668423 74 1 0 7.875313 2.547290 0.535788 75 8 0 7.572913 0.618698 0.088696 76 8 0 8.588719 1.353267 2.078399 77 1 0 9.472465 1.534629 1.722126 78 8 0 6.378734 2.803036 2.803030 79 1 0 7.148438 2.577907 3.353166 80 8 0 4.496759 0.523826 2.935181 81 1 0 3.868190 0.540859 2.192277 82 6 0 7.283402 -1.703648 -0.519785 83 8 0 8.383101 -1.788014 -1.280514 84 8 0 6.371829 -2.479405 -0.713033 85 6 0 9.587516 -1.040026 -1.040034 86 1 0 10.372186 -1.598042 -1.552450 87 1 0 9.501909 -0.035786 -1.457041 88 1 0 9.822149 -0.981498 0.026479 89 6 0 -4.170759 2.197023 -4.453621 90 1 0 -5.200672 2.166215 -4.090684 91 1 0 -3.667985 3.098692 -4.099948 92 1 0 -4.147225 2.137441 -5.540520 93 19 0 -2.722883 1.709745 0.720382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1049247 0.0226774 0.0205695 Leave Link 202 at Thu Oct 23 05:48:55 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8756.2570721934 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:48:55 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.85D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 753 753 753 761 775 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:48:58 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:48:58 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.001053 -0.002579 -0.001480 Rot= 1.000000 0.000119 0.000001 -0.000053 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87365134442 Leave Link 401 at Thu Oct 23 05:49:16 2014, MaxMem= 1048576000 cpu: 140.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09132417562 DIIS: error= 5.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09132417562 IErMin= 1 ErrMin= 5.27D-04 ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 1.25D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.908 Goal= None Shift= 0.000 RMSDP=6.93D-05 MaxDP=3.96D-03 OVMax= 4.73D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.93D-05 CP: 1.00D+00 E= -3496.09350398727 Delta-E= -0.002179811654 Rises=F Damp=F DIIS: error= 6.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09350398727 IErMin= 2 ErrMin= 6.49D-05 ErrMax= 6.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-05 BMatP= 1.25D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-01 0.105D+01 Coeff: -0.459D-01 0.105D+01 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=8.93D-04 DE=-2.18D-03 OVMax= 1.27D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 1.00D+00 1.05D+00 E= -3496.09349402635 Delta-E= 0.000009960922 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09350398727 IErMin= 2 ErrMin= 6.49D-05 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-05 BMatP= 2.74D-05 IDIUse=3 WtCom= 4.81D-01 WtEn= 5.19D-01 Coeff-Com: -0.450D-01 0.646D+00 0.399D+00 Coeff-En: 0.000D+00 0.578D+00 0.422D+00 Coeff: -0.216D-01 0.611D+00 0.411D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=9.48D-06 MaxDP=8.45D-04 DE= 9.96D-06 OVMax= 1.19D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.95D-06 CP: 1.00D+00 1.07D+00 4.25D-01 E= -3496.09353503657 Delta-E= -0.000041010226 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09353503657 IErMin= 4 ErrMin= 5.39D-05 ErrMax= 5.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-06 BMatP= 2.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-01 0.235D+00 0.246D+00 0.538D+00 Coeff: -0.195D-01 0.235D+00 0.246D+00 0.538D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=3.22D-04 DE=-4.10D-05 OVMax= 4.57D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 1.07D+00 4.81D-01 6.55D-01 E= -3496.09353766893 Delta-E= -0.000002632360 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09353766893 IErMin= 5 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-07 BMatP= 4.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-02 0.644D-01 0.106D+00 0.356D+00 0.480D+00 Coeff: -0.628D-02 0.644D-01 0.106D+00 0.356D+00 0.480D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=8.77D-07 MaxDP=1.01D-04 DE=-2.63D-06 OVMax= 1.29D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.76D-07 CP: 1.00D+00 1.07D+00 4.89D-01 7.33D-01 6.11D-01 E= -3496.09353818537 Delta-E= -0.000000516440 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09353818537 IErMin= 6 ErrMin= 2.61D-06 ErrMax= 2.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 6.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.656D-02 0.264D-01 0.115D+00 0.228D+00 0.625D+00 Coeff: -0.102D-02 0.656D-02 0.264D-01 0.115D+00 0.228D+00 0.625D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=1.95D-05 DE=-5.16D-07 OVMax= 2.72D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.07D+00 4.94D-01 7.40D-01 6.46D-01 CP: 7.34D-01 E= -3496.09353820262 Delta-E= -0.000000017246 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09353820262 IErMin= 7 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-09 BMatP= 2.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-03-0.426D-02 0.226D-02 0.229D-01 0.728D-01 0.351D+00 Coeff-Com: 0.555D+00 Coeff: 0.160D-03-0.426D-02 0.226D-02 0.229D-01 0.728D-01 0.351D+00 Coeff: 0.555D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=7.91D-08 MaxDP=1.13D-05 DE=-1.72D-08 OVMax= 1.53D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.07D-08 CP: 1.00D+00 1.07D+00 4.94D-01 7.43D-01 6.54D-01 CP: 7.73D-01 6.40D-01 E= -3496.09353820588 Delta-E= -0.000000003258 Rises=F Damp=F DIIS: error= 4.67D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09353820588 IErMin= 8 ErrMin= 4.67D-07 ErrMax= 4.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-10 BMatP= 4.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-03-0.325D-02-0.954D-03 0.388D-02 0.241D-01 0.158D+00 Coeff-Com: 0.336D+00 0.482D+00 Coeff: 0.187D-03-0.325D-02-0.954D-03 0.388D-02 0.241D-01 0.158D+00 Coeff: 0.336D+00 0.482D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=4.87D-06 DE=-3.26D-09 OVMax= 7.64D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 1.07D+00 4.94D-01 7.43D-01 6.56D-01 CP: 7.84D-01 6.79D-01 6.25D-01 E= -3496.09353820622 Delta-E= -0.000000000344 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09353820622 IErMin= 9 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-11 BMatP= 5.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.873D-04-0.130D-02-0.923D-03-0.124D-02 0.297D-02 0.398D-01 Coeff-Com: 0.117D+00 0.301D+00 0.542D+00 Coeff: 0.873D-04-0.130D-02-0.923D-03-0.124D-02 0.297D-02 0.398D-01 Coeff: 0.117D+00 0.301D+00 0.542D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.84D-06 DE=-3.44D-10 OVMax= 2.62D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.48D-09 CP: 1.00D+00 1.07D+00 4.94D-01 7.44D-01 6.57D-01 CP: 7.88D-01 6.87D-01 6.77D-01 6.81D-01 E= -3496.09353820656 Delta-E= -0.000000000344 Rises=F Damp=F DIIS: error= 4.76D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09353820656 IErMin=10 ErrMin= 4.76D-08 ErrMax= 4.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-12 BMatP= 8.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-04-0.239D-03-0.346D-03-0.115D-02-0.166D-02-0.271D-03 Coeff-Com: 0.163D-01 0.951D-01 0.294D+00 0.598D+00 Coeff: 0.208D-04-0.239D-03-0.346D-03-0.115D-02-0.166D-02-0.271D-03 Coeff: 0.163D-01 0.951D-01 0.294D+00 0.598D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=3.78D-09 MaxDP=4.00D-07 DE=-3.44D-10 OVMax= 5.26D-07 SCF Done: E(RB3LYP) = -3496.09353821 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0075 KE= 3.470114898236D+03 PE=-2.568615130354D+04 EE= 9.963685794905D+03 Leave Link 502 at Thu Oct 23 05:53:19 2014, MaxMem= 1048576000 cpu: 1937.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:53:20 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:53:20 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:54:31 2014, MaxMem= 1048576000 cpu: 571.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.89206258D+00 8.22113644D-01 4.60377804D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000429490 0.001101407 -0.000758198 2 6 0.000099582 0.000254259 -0.000120279 3 6 0.000254489 0.000300467 -0.000498017 4 6 -0.000193185 0.000516883 -0.000091120 5 6 0.000060952 -0.001098820 0.000186984 6 1 -0.000024342 -0.000122705 0.000167614 7 1 0.000015689 0.000117943 0.000088974 8 1 -0.000035545 -0.000038550 0.000025281 9 1 -0.000169318 0.000172085 0.000174423 10 8 0.000101885 -0.000209190 0.000367348 11 8 -0.000521537 -0.001260630 -0.000079829 12 8 -0.000514963 -0.000285627 0.000475814 13 1 0.000408135 0.000018653 -0.000033186 14 8 -0.000154226 -0.000320412 0.000178267 15 1 -0.000133699 -0.000089022 -0.000030379 16 6 -0.000225247 -0.000160853 -0.000100534 17 8 -0.000519035 -0.000067412 0.000171832 18 8 0.000227561 0.000450910 0.000362101 19 6 -0.000044818 0.000128367 0.000010832 20 1 -0.000006327 -0.000008346 -0.000009529 21 1 -0.000017955 -0.000019943 -0.000013612 22 1 -0.000015984 -0.000011499 0.000034781 23 6 0.000932884 0.000579118 -0.000625775 24 6 -0.000351798 0.001030767 -0.000222099 25 6 0.000402386 0.000111638 0.000249592 26 6 -0.000027186 -0.000352733 -0.000124585 27 6 -0.000015115 0.001275904 0.000567559 28 1 0.000006879 -0.000048783 0.000146761 29 1 -0.000059517 -0.000013937 -0.000107256 30 1 0.000040695 0.000006274 -0.000045690 31 1 0.000073171 -0.000221817 -0.000064362 32 1 -0.000144514 0.000268414 -0.000193414 33 8 0.000468895 -0.000544504 0.001097732 34 8 0.000953540 -0.000517126 -0.000522261 35 8 -0.000471980 0.000105736 -0.000201734 36 1 -0.000211100 0.000132730 0.000297080 37 8 0.000122057 0.000104588 -0.000160103 38 1 0.000029197 -0.000029345 0.000000725 39 6 -0.002032340 -0.001201446 -0.000853663 40 8 0.000660200 0.000271770 0.000169464 41 8 0.000744289 0.000736489 -0.000365764 42 6 -0.000567499 0.000132126 -0.000474692 43 6 0.000689634 0.000425016 0.000067509 44 6 -0.000058853 0.000197028 -0.000188011 45 6 -0.000231908 -0.001416294 -0.000406111 46 6 -0.000436232 -0.000015037 0.001094970 47 1 0.000179768 -0.000027554 0.000042409 48 1 0.000062592 -0.000010441 0.000018583 49 1 -0.000172733 0.000257577 -0.000085127 50 1 -0.000271576 -0.000129053 -0.000174226 51 1 0.000030381 -0.000022010 -0.000064770 52 8 -0.000694638 -0.000716367 0.000019735 53 8 0.000392609 -0.000243473 -0.000430665 54 8 -0.000042752 -0.000060265 -0.000010174 55 1 -0.000058442 0.000021262 -0.000047728 56 8 0.000746063 0.000807041 0.000280725 57 1 -0.000094169 0.000022689 0.000048455 58 6 0.000781698 0.000978709 0.000126390 59 8 -0.000135553 0.000480093 0.000204454 60 8 -0.000799630 -0.000475979 -0.000402958 61 6 -0.000074218 -0.000828759 0.000275538 62 1 0.000055719 0.000050732 0.000142925 63 1 -0.000048973 0.000196282 0.000008690 64 1 -0.000139030 -0.000025905 -0.000034287 65 6 0.000095562 -0.000381685 0.000253177 66 6 -0.000022193 0.000179056 0.000247215 67 6 0.000133197 -0.000076684 -0.000110652 68 6 0.000232446 0.000269063 0.000039309 69 6 -0.000589283 -0.000021702 -0.000156104 70 1 -0.000152473 0.000038529 0.000005307 71 1 -0.000047337 -0.000057533 -0.000048069 72 1 0.000037132 0.000009528 -0.000062589 73 1 -0.000025673 -0.000030727 0.000019790 74 1 0.000017673 -0.000028613 -0.000031827 75 8 0.000048879 0.000035856 -0.000348359 76 8 0.000016624 -0.000064888 0.000053245 77 1 -0.000012525 0.000107413 0.000016280 78 8 0.000040013 0.000022680 0.000014856 79 1 -0.000004164 -0.000025754 0.000034668 80 8 0.000215639 0.000344361 0.000240567 81 1 0.000190743 -0.000365247 0.000225493 82 6 -0.000448745 -0.000157047 0.000137044 83 8 0.000396046 -0.000018624 -0.000007451 84 8 -0.000030917 0.000207807 0.000042965 85 6 -0.000139709 0.000127583 -0.000124133 86 1 0.000024875 0.000048188 -0.000002667 87 1 -0.000023434 0.000040757 0.000027184 88 1 0.000032267 -0.000009806 0.000017782 89 6 -0.000314238 0.000109600 0.000229601 90 1 0.000077778 -0.000015535 -0.000082745 91 1 0.000105683 0.000029922 -0.000064177 92 1 0.000038705 -0.000010882 -0.000012694 93 19 0.000852926 -0.000964737 -0.000116426 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032340 RMS 0.000381387 Leave Link 716 at Thu Oct 23 05:54:31 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003330013 RMS 0.000397671 Search for a local minimum. Step number 39 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39767D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 DE= -1.63D-04 DEPred=-1.77D-04 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.2216D+00 3.9427D-01 Trust test= 9.21D-01 RLast= 1.31D-01 DXMaxT set to 7.26D-01 ITU= 1 1 -1 1 0 1 0 0 0 1 1 0 1 -1 1 0 1 0 1 1 ITU= 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00129 0.00314 0.00333 0.00379 0.00421 Eigenvalues --- 0.00476 0.00510 0.00550 0.00640 0.00726 Eigenvalues --- 0.00808 0.00871 0.01124 0.01315 0.01355 Eigenvalues --- 0.01363 0.01389 0.01441 0.01500 0.01503 Eigenvalues --- 0.01556 0.01558 0.01573 0.01596 0.01642 Eigenvalues --- 0.01660 0.01690 0.01708 0.01728 0.01800 Eigenvalues --- 0.01826 0.01912 0.02074 0.02153 0.02256 Eigenvalues --- 0.02326 0.02421 0.02510 0.02540 0.02849 Eigenvalues --- 0.02895 0.02964 0.03081 0.03232 0.03297 Eigenvalues --- 0.03398 0.03628 0.03754 0.04052 0.04106 Eigenvalues --- 0.04329 0.04372 0.04481 0.04501 0.04640 Eigenvalues --- 0.04666 0.04715 0.04805 0.04852 0.04920 Eigenvalues --- 0.04944 0.05054 0.05115 0.05196 0.05225 Eigenvalues --- 0.05310 0.05393 0.05434 0.05518 0.05577 Eigenvalues --- 0.05676 0.05775 0.05881 0.06092 0.06267 Eigenvalues --- 0.06435 0.06565 0.06618 0.06686 0.06726 Eigenvalues --- 0.06824 0.06870 0.07062 0.07113 0.07131 Eigenvalues --- 0.07232 0.07317 0.07339 0.07507 0.07610 Eigenvalues --- 0.07744 0.07829 0.08026 0.08561 0.08876 Eigenvalues --- 0.09044 0.09196 0.09377 0.10095 0.10189 Eigenvalues --- 0.10285 0.10302 0.10354 0.10502 0.10579 Eigenvalues --- 0.10768 0.10819 0.10850 0.10955 0.11138 Eigenvalues --- 0.11594 0.11765 0.12615 0.12832 0.13054 Eigenvalues --- 0.13597 0.14205 0.14607 0.14986 0.15724 Eigenvalues --- 0.15855 0.15937 0.15947 0.15958 0.15982 Eigenvalues --- 0.15989 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16017 Eigenvalues --- 0.16022 0.16037 0.16073 0.16127 0.16240 Eigenvalues --- 0.16449 0.16976 0.17176 0.17397 0.17654 Eigenvalues --- 0.18007 0.18064 0.18504 0.19118 0.19392 Eigenvalues --- 0.19666 0.19846 0.20178 0.20441 0.20711 Eigenvalues --- 0.21095 0.21243 0.22139 0.22373 0.22988 Eigenvalues --- 0.23806 0.24251 0.24318 0.24701 0.24871 Eigenvalues --- 0.24930 0.24982 0.25267 0.25407 0.25447 Eigenvalues --- 0.25584 0.25699 0.25866 0.26236 0.26304 Eigenvalues --- 0.26358 0.26542 0.26718 0.26854 0.27040 Eigenvalues --- 0.27533 0.28114 0.28320 0.28821 0.29212 Eigenvalues --- 0.29505 0.30155 0.30852 0.30887 0.31335 Eigenvalues --- 0.31358 0.31452 0.31499 0.31624 0.31688 Eigenvalues --- 0.31739 0.31758 0.31770 0.31786 0.31911 Eigenvalues --- 0.31931 0.31942 0.31964 0.32057 0.32158 Eigenvalues --- 0.32294 0.32977 0.33818 0.34001 0.34028 Eigenvalues --- 0.34049 0.34074 0.34147 0.34197 0.34225 Eigenvalues --- 0.34236 0.34253 0.34260 0.34317 0.34385 Eigenvalues --- 0.34404 0.35961 0.37900 0.38940 0.39171 Eigenvalues --- 0.39481 0.39906 0.40648 0.40904 0.41372 Eigenvalues --- 0.41803 0.42491 0.42570 0.43116 0.43238 Eigenvalues --- 0.43348 0.43718 0.43946 0.44055 0.44066 Eigenvalues --- 0.44199 0.44568 0.45556 0.45599 0.45800 Eigenvalues --- 0.45970 0.46035 0.46385 0.48229 0.49742 Eigenvalues --- 0.51406 0.52148 0.53721 0.54267 0.55124 Eigenvalues --- 0.55478 0.56248 0.57299 0.57587 0.57680 Eigenvalues --- 0.57998 0.58134 0.58239 0.58305 0.58842 Eigenvalues --- 0.67159 0.70466 0.79352 0.94295 0.96019 Eigenvalues --- 0.96705 1.02976 3.96924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.21273734D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.86D-04 SmlDif= 1.00D-05 RMS Error= 0.8432988163D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.17238 0.13206 -0.14626 -0.42327 0.26509 Iteration 1 RMS(Cart)= 0.04188522 RMS(Int)= 0.00024080 Iteration 2 RMS(Cart)= 0.00103662 RMS(Int)= 0.00004250 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00004250 ITry= 1 IFail=0 DXMaxC= 1.78D-01 DCOld= 1.00D+10 DXMaxT= 7.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53528 0.00038 -0.00007 0.00011 0.00002 2.53531 R2 2.58554 -0.00078 0.00027 0.00118 0.00142 2.58695 R3 2.82479 0.00007 -0.00042 -0.00116 -0.00157 2.82322 R4 7.13964 -0.00004 0.00111 0.00224 0.00337 7.14301 R5 2.88939 -0.00004 -0.00038 -0.00073 -0.00109 2.88830 R6 2.07022 0.00003 0.00015 0.00052 0.00067 2.07089 R7 2.74301 -0.00067 -0.00078 0.00016 -0.00063 2.74237 R8 2.63006 -0.00029 -0.00018 -0.00085 -0.00103 2.62903 R9 2.91621 0.00029 0.00037 0.00144 0.00183 2.91805 R10 2.06518 0.00001 0.00025 -0.00022 0.00003 2.06521 R11 2.68223 -0.00050 0.00024 -0.00018 0.00006 2.68230 R12 2.85494 0.00007 -0.00024 -0.00037 -0.00060 2.85434 R13 2.07707 -0.00003 0.00019 -0.00018 0.00001 2.07709 R14 2.69674 0.00050 -0.00012 0.00142 0.00130 2.69804 R15 2.04896 0.00002 0.00013 0.00006 0.00019 2.04915 R16 2.69894 -0.00007 0.00014 -0.00035 -0.00021 2.69873 R17 1.83722 0.00015 0.00006 0.00090 0.00096 1.83818 R18 1.83382 0.00009 -0.00014 0.00043 0.00030 1.83412 R19 2.51192 0.00058 -0.00081 0.00247 0.00165 2.51357 R20 2.30885 0.00069 -0.00065 0.00223 0.00161 2.31047 R21 6.83373 0.00039 0.00451 0.01999 0.02444 6.85817 R22 2.73407 0.00007 0.00007 -0.00034 -0.00027 2.73381 R23 5.21695 0.00052 0.00607 0.02675 0.03286 5.24981 R24 2.05736 0.00000 0.00005 0.00000 0.00005 2.05741 R25 2.06346 -0.00001 -0.00004 0.00009 0.00005 2.06351 R26 2.06411 -0.00003 -0.00010 0.00008 -0.00002 2.06409 R27 2.91590 0.00053 -0.00013 0.00244 0.00231 2.91821 R28 2.06808 -0.00010 0.00014 -0.00060 -0.00046 2.06762 R29 2.69781 0.00023 -0.00050 -0.00106 -0.00157 2.69624 R30 2.87874 0.00041 -0.00005 0.00053 0.00048 2.87922 R31 2.90830 0.00002 0.00016 0.00019 0.00035 2.90865 R32 2.07139 -0.00010 0.00035 -0.00005 0.00030 2.07169 R33 2.69422 -0.00099 -0.00136 -0.00291 -0.00427 2.68995 R34 2.68859 -0.00002 0.00018 0.00238 0.00257 2.69116 R35 2.94629 0.00010 0.00028 0.00079 0.00107 2.94736 R36 2.08034 -0.00006 0.00021 -0.00041 -0.00020 2.08014 R37 2.67049 -0.00047 -0.00015 0.00075 0.00059 2.67108 R38 2.91516 0.00011 -0.00051 -0.00104 -0.00155 2.91361 R39 2.07582 0.00004 0.00017 0.00000 0.00017 2.07599 R40 2.67513 -0.00023 0.00003 -0.00059 -0.00056 2.67457 R41 2.06021 -0.00002 -0.00006 -0.00061 -0.00067 2.05954 R42 2.72186 -0.00099 -0.00037 -0.00203 -0.00240 2.71946 R43 1.85842 -0.00014 -0.00010 -0.00078 -0.00087 1.85755 R44 1.83292 0.00003 -0.00011 0.00041 0.00031 1.83323 R45 2.50952 -0.00034 0.00045 0.00023 0.00069 2.51021 R46 2.30578 0.00016 -0.00018 -0.00054 -0.00072 2.30507 R47 2.73334 0.00012 0.00018 0.00065 0.00083 2.73417 R48 2.91574 -0.00046 -0.00097 -0.00250 -0.00346 2.91228 R49 2.06852 0.00004 0.00054 0.00074 0.00128 2.06980 R50 2.69092 0.00050 0.00007 0.00031 0.00039 2.69131 R51 2.89880 0.00058 0.00004 0.00056 0.00059 2.89939 R52 2.90698 0.00027 0.00079 0.00204 0.00281 2.90979 R53 2.06217 0.00001 0.00018 -0.00141 -0.00123 2.06094 R54 2.71374 0.00086 -0.00085 0.00049 -0.00036 2.71338 R55 2.65290 0.00025 0.00080 0.00203 0.00283 2.65573 R56 2.89718 0.00005 -0.00009 -0.00144 -0.00154 2.89565 R57 2.07239 0.00003 -0.00004 -0.00034 -0.00037 2.07201 R58 2.68464 -0.00003 0.00015 0.00086 0.00101 2.68565 R59 2.95453 0.00021 -0.00034 -0.00266 -0.00300 2.95153 R60 2.06456 0.00016 0.00021 0.00028 0.00049 2.06505 R61 2.70686 -0.00085 -0.00019 -0.00234 -0.00254 2.70432 R62 2.05353 0.00014 0.00034 -0.00012 0.00022 2.05375 R63 2.72572 0.00029 -0.00024 -0.00024 -0.00048 2.72523 R64 1.83902 -0.00006 -0.00013 0.00016 0.00003 1.83906 R65 1.83915 0.00007 -0.00031 0.00045 0.00014 1.83929 R66 2.50734 0.00064 -0.00131 -0.00134 -0.00265 2.50469 R67 2.31193 0.00027 0.00032 0.00093 0.00125 2.31318 R68 2.74081 0.00054 -0.00054 0.00101 0.00046 2.74127 R69 2.05930 -0.00013 0.00006 -0.00031 -0.00026 2.05904 R70 2.05844 0.00000 0.00012 0.00015 0.00026 2.05870 R71 2.06044 0.00004 -0.00004 -0.00004 -0.00008 2.06036 R72 2.89239 -0.00008 -0.00050 0.00142 0.00091 2.89330 R73 2.08223 -0.00011 0.00015 -0.00055 -0.00040 2.08183 R74 2.69904 0.00018 0.00029 0.00101 0.00130 2.70034 R75 2.90381 -0.00023 0.00007 -0.00013 -0.00005 2.90375 R76 2.91066 -0.00025 0.00023 -0.00138 -0.00115 2.90951 R77 2.06819 -0.00001 0.00007 -0.00030 -0.00023 2.06796 R78 2.69012 0.00009 0.00008 0.00097 0.00105 2.69117 R79 2.67027 0.00005 -0.00011 0.00013 0.00002 2.67029 R80 2.91919 -0.00002 -0.00009 -0.00065 -0.00073 2.91845 R81 2.06841 0.00004 0.00018 -0.00018 0.00000 2.06841 R82 2.66222 0.00003 -0.00001 0.00025 0.00024 2.66246 R83 2.90645 0.00055 -0.00010 0.00018 0.00008 2.90653 R84 2.07172 -0.00003 0.00002 -0.00027 -0.00026 2.07146 R85 2.67169 -0.00019 -0.00018 0.00033 0.00015 2.67184 R86 2.06799 0.00004 0.00013 -0.00021 -0.00007 2.06792 R87 1.83297 0.00000 -0.00009 0.00037 0.00028 1.83325 R88 1.83778 0.00002 -0.00010 0.00040 0.00029 1.83807 R89 1.83925 -0.00030 -0.00039 -0.00030 -0.00068 1.83857 R90 2.53192 0.00028 0.00015 0.00076 0.00091 2.53283 R91 2.29126 -0.00012 -0.00010 -0.00026 -0.00036 2.29090 R92 2.71748 0.00000 -0.00017 0.00061 0.00044 2.71792 R93 2.06115 0.00000 -0.00002 0.00002 -0.00001 2.06115 R94 2.06121 0.00003 -0.00009 -0.00027 -0.00036 2.06085 R95 2.06658 0.00002 0.00007 0.00000 0.00007 2.06664 R96 2.06439 -0.00010 -0.00003 -0.00028 -0.00031 2.06407 R97 2.06220 0.00005 -0.00003 0.00006 0.00003 2.06224 R98 2.05751 0.00001 0.00005 0.00011 0.00017 2.05767 A1 2.15832 0.00030 -0.00065 -0.00370 -0.00428 2.15404 A2 2.20376 -0.00013 0.00109 0.00126 0.00223 2.20599 A3 2.71066 0.00021 0.00053 0.00337 0.00340 2.71406 A4 1.91677 -0.00016 -0.00034 0.00258 0.00228 1.91905 A5 0.69052 -0.00042 -0.00242 -0.00819 -0.01032 0.68020 A6 1.91352 -0.00005 0.00001 -0.00125 -0.00124 1.91227 A7 1.89198 0.00041 -0.00062 -0.00479 -0.00553 1.88646 A8 2.07372 0.00044 0.00090 0.00311 0.00405 2.07777 A9 1.88515 -0.00025 0.00019 0.00072 0.00092 1.88606 A10 1.92268 0.00046 0.00004 0.00148 0.00150 1.92418 A11 1.76373 -0.00114 -0.00063 0.00051 -0.00005 1.76369 A12 1.88322 0.00012 -0.00078 -0.00194 -0.00281 1.88041 A13 1.92357 0.00008 0.00019 0.00271 0.00292 1.92650 A14 1.95083 -0.00019 -0.00003 -0.00239 -0.00240 1.94843 A15 1.87596 0.00013 -0.00016 -0.00171 -0.00184 1.87412 A16 1.95571 -0.00023 -0.00024 0.00199 0.00177 1.95748 A17 1.87337 0.00009 0.00103 0.00146 0.00247 1.87585 A18 1.93316 -0.00040 0.00044 0.00312 0.00345 1.93661 A19 1.86928 0.00001 0.00082 -0.00041 0.00045 1.86974 A20 1.84387 0.00029 -0.00097 -0.00070 -0.00165 1.84221 A21 1.91252 0.00007 -0.00015 -0.00135 -0.00148 1.91104 A22 1.96388 0.00011 0.00017 0.00001 0.00020 1.96409 A23 1.93803 -0.00009 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0.00000 0.00275 -0.00399 -0.00125 -0.45470 D159 1.57106 0.00050 0.00279 -0.00169 0.00115 1.57221 D160 0.94307 0.00014 0.00028 0.01764 0.01789 0.96096 D161 3.03772 -0.00008 0.00070 0.01748 0.01815 3.05587 D162 -1.23277 0.00008 0.00049 0.02589 0.02636 -1.20641 D163 3.01151 0.00009 0.00025 0.01611 0.01634 3.02785 D164 -1.17703 -0.00012 0.00067 0.01595 0.01660 -1.16043 D165 0.83567 0.00004 0.00046 0.02436 0.02481 0.86048 D166 -1.17659 0.00003 -0.00032 0.01826 0.01793 -1.15866 D167 0.91806 -0.00019 0.00010 0.01810 0.01819 0.93625 D168 2.93076 -0.00003 -0.00011 0.02651 0.02640 2.95716 D169 0.85459 -0.00010 -0.00042 0.00236 0.00198 0.85657 D170 2.97915 0.00013 -0.00050 -0.00220 -0.00274 2.97641 D171 -1.23512 -0.00002 -0.00009 0.00067 0.00058 -1.23454 D172 -2.30428 -0.00044 -0.00559 -0.02433 -0.02992 -2.33421 D173 -0.26867 -0.00011 -0.00460 -0.02297 -0.02757 -0.29624 D174 1.84296 -0.00019 -0.00540 -0.02152 -0.02694 1.81602 D175 1.90669 -0.00027 -0.00642 -0.02675 -0.03316 1.87353 D176 -2.34088 0.00006 -0.00542 -0.02538 -0.03081 -2.37168 D177 -0.22925 -0.00002 -0.00623 -0.02394 -0.03017 -0.25942 D178 -0.13636 -0.00063 -0.00629 -0.03183 -0.03811 -0.17446 D179 1.89926 -0.00030 -0.00529 -0.03046 -0.03576 1.86350 D180 -2.27230 -0.00038 -0.00609 -0.02902 -0.03512 -2.30742 D181 1.67859 -0.00001 0.00898 0.01128 0.02022 1.69882 D182 -0.50146 0.00015 0.00958 0.02081 0.03043 -0.47103 D183 -2.57943 0.00000 0.00947 0.01903 0.02850 -2.55094 D184 2.19010 -0.00033 -0.00602 -0.01456 -0.02058 2.16952 D185 -1.99747 -0.00062 -0.00788 -0.01444 -0.02231 -2.01979 D186 0.08987 -0.00006 -0.00701 -0.01640 -0.02342 0.06646 D187 -0.09308 0.00018 -0.00720 -0.00618 -0.01340 -0.10647 D188 3.03425 -0.00047 0.00353 -0.00915 -0.00560 3.02864 D189 -0.92234 0.00010 0.00109 0.01444 0.01553 -0.90681 D190 1.22653 0.00019 0.00080 0.01376 0.01456 1.24109 D191 -2.98826 0.00011 0.00128 0.01417 0.01545 -2.97282 D192 -3.12991 0.00031 -0.00531 0.00155 -0.00377 -3.13368 D193 1.08901 -0.00018 -0.00369 0.00081 -0.00288 1.08613 D194 -1.03387 -0.00003 -0.00384 0.00316 -0.00068 -1.03455 D195 1.06312 0.00023 -0.00505 0.00157 -0.00349 1.05963 D196 -1.00115 -0.00026 -0.00343 0.00083 -0.00260 -1.00375 D197 -3.12403 -0.00011 -0.00357 0.00318 -0.00039 -3.12443 D198 -1.06314 0.00040 -0.00469 0.00259 -0.00210 -1.06524 D199 -3.12740 -0.00009 -0.00306 0.00185 -0.00121 -3.12861 D200 1.03290 0.00005 -0.00321 0.00420 0.00099 1.03389 D201 1.05640 0.00025 0.00111 0.00065 0.00175 1.05815 D202 -1.01440 0.00013 0.00135 0.00126 0.00261 -1.01179 D203 -3.07607 0.00013 0.00060 0.00117 0.00177 -3.07430 D204 3.03061 -0.00016 -0.00347 0.02207 0.01860 3.04921 D205 -0.14952 -0.00001 -0.00409 0.00465 0.00055 -0.14896 D206 -1.18813 -0.00013 -0.00309 0.02236 0.01927 -1.16887 D207 1.91492 0.00002 -0.00371 0.00493 0.00122 1.91614 D208 0.89106 -0.00021 -0.00264 0.02229 0.01965 0.91071 D209 -2.28907 -0.00007 -0.00327 0.00487 0.00160 -2.28747 D210 2.95476 0.00002 0.00022 -0.00048 -0.00027 2.95449 D211 0.89413 0.00001 0.00072 0.00001 0.00073 0.89486 D212 -1.12323 -0.00002 0.00065 -0.00017 0.00048 -1.12275 D213 0.92466 -0.00001 -0.00022 0.00032 0.00010 0.92476 D214 -1.13597 -0.00003 0.00028 0.00081 0.00109 -1.13488 D215 3.12986 -0.00005 0.00021 0.00063 0.00084 3.13070 D216 -1.21963 -0.00002 0.00028 -0.00045 -0.00018 -1.21981 D217 3.00292 -0.00004 0.00078 0.00004 0.00082 3.00374 D218 0.98557 -0.00006 0.00071 -0.00014 0.00057 0.98613 D219 -1.02495 0.00012 0.00090 -0.00054 0.00035 -1.02459 D220 -3.11505 0.00005 0.00059 -0.00005 0.00054 -3.11451 D221 1.06338 0.00003 0.00074 -0.00063 0.00012 1.06350 D222 -2.81095 0.00006 -0.00214 -0.00046 -0.00259 -2.81354 D223 -0.71124 0.00006 -0.00194 -0.00035 -0.00230 -0.71354 D224 1.32518 0.00007 -0.00190 0.00019 -0.00171 1.32347 D225 -0.87735 -0.00007 -0.00194 -0.00107 -0.00301 -0.88036 D226 1.19688 -0.00006 -0.00161 -0.00107 -0.00268 1.19420 D227 -3.03955 -0.00028 -0.00097 -0.00065 -0.00162 -3.04117 D228 1.17676 0.00003 -0.00245 -0.00120 -0.00365 1.17311 D229 -3.03220 0.00004 -0.00211 -0.00120 -0.00331 -3.03551 D230 -0.98545 -0.00018 -0.00147 -0.00078 -0.00225 -0.98770 D231 -3.05271 0.00003 -0.00257 -0.00138 -0.00395 -3.05666 D232 -0.97848 0.00004 -0.00223 -0.00138 -0.00361 -0.98209 D233 1.06827 -0.00018 -0.00159 -0.00096 -0.00255 1.06572 D234 -0.91663 -0.00004 0.00018 -0.00176 -0.00158 -0.91821 D235 1.26064 0.00003 0.00046 -0.00123 -0.00077 1.25987 D236 -2.94888 -0.00005 0.00023 -0.00184 -0.00161 -2.95048 D237 -1.15366 0.00049 0.00499 -0.00374 0.00124 -1.15242 D238 0.92275 0.00003 0.00367 -0.00035 0.00332 0.92607 D239 3.04605 -0.00006 0.00372 -0.00213 0.00160 3.04764 D240 3.05440 0.00047 0.00460 -0.00459 0.00001 3.05441 D241 -1.15237 0.00001 0.00328 -0.00119 0.00209 -1.15028 D242 0.97093 -0.00009 0.00333 -0.00297 0.00036 0.97129 D243 1.02636 0.00057 0.00424 -0.00485 -0.00061 1.02575 D244 3.10277 0.00011 0.00292 -0.00145 0.00147 3.10424 D245 -1.05712 0.00002 0.00297 -0.00323 -0.00026 -1.05737 D246 1.35114 0.00027 0.00160 0.00607 0.00767 1.35881 D247 -0.80182 0.00018 0.00303 0.00572 0.00874 -0.79308 D248 -2.85773 0.00018 0.00246 0.00641 0.00888 -2.84886 D249 0.10295 -0.00016 -0.00293 -0.00982 -0.01275 0.09020 D250 -3.00095 -0.00030 -0.00236 0.00723 0.00487 -2.99608 D251 2.76687 0.00006 0.00137 0.00442 0.00579 2.77265 D252 -1.44062 0.00008 0.00136 0.00445 0.00581 -1.43481 D253 0.70045 0.00004 0.00168 0.00489 0.00657 0.70702 Item Value Threshold Converged? Maximum Force 0.003330 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.178127 0.001800 NO RMS Displacement 0.041882 0.001200 NO Predicted change in Energy=-1.838780D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:54:32 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.423857 1.071156 0.959788 2 6 0 -5.446725 -0.743045 -0.271534 3 6 0 -6.510470 -0.503534 -1.342586 4 6 0 -7.844876 -0.210093 -0.623075 5 6 0 -7.649279 0.790966 0.490967 6 1 0 -6.655003 -1.404729 -1.943672 7 1 0 -8.532503 0.205506 -1.373122 8 1 0 -8.505528 1.301671 0.917420 9 1 0 -5.789839 -1.521958 0.418751 10 8 0 -5.282044 0.485828 0.482613 11 8 0 -4.135813 -0.992042 -0.665250 12 8 0 -6.137310 0.542865 -2.226062 13 1 0 -5.737688 1.257580 -1.701020 14 8 0 -8.309465 -1.473731 -0.147867 15 1 0 -9.139295 -1.343029 0.338258 16 6 0 -6.076624 2.127484 1.957581 17 8 0 -7.144182 2.630337 2.571333 18 8 0 -4.925519 2.488766 2.155811 19 6 0 -6.895277 3.686807 3.527767 20 1 0 -7.875714 3.955406 3.917563 21 1 0 -6.245492 3.323263 4.326516 22 1 0 -6.427205 4.539733 3.031306 23 6 0 -2.594631 -0.440816 -2.380129 24 6 0 -1.372558 -1.501744 -0.584742 25 6 0 -1.630300 -2.766948 -1.422560 26 6 0 -3.118978 -2.818252 -1.884941 27 6 0 -3.729256 -1.404945 -1.970511 28 1 0 -2.073252 -0.845260 -3.252897 29 1 0 -1.451280 -3.631281 -0.764868 30 1 0 -3.098043 -3.236710 -2.900472 31 1 0 -4.552308 -1.370284 -2.684082 32 1 0 -1.980297 -1.565945 0.325417 33 8 0 -1.700414 -0.301958 -1.277029 34 8 0 -0.034390 -1.413707 -0.105553 35 8 0 -0.822002 -2.813554 -2.581176 36 1 0 0.103198 -2.998232 -2.305257 37 8 0 -3.952125 -3.568832 -1.021440 38 1 0 -3.779183 -4.511083 -1.174253 39 6 0 -3.143731 0.938999 -2.720721 40 8 0 -3.436721 0.996234 -4.015085 41 8 0 -3.344903 1.836173 -1.919165 42 6 0 1.701556 0.129734 0.390441 43 6 0 3.748891 -1.106295 0.075730 44 6 0 3.361897 -1.022952 -1.412309 45 6 0 1.898708 -1.420283 -1.634079 46 6 0 0.934327 -0.566959 -0.750178 47 1 0 2.186246 1.023945 -0.015913 48 1 0 4.011538 -1.717536 -1.957974 49 1 0 1.667867 -1.254833 -2.689306 50 1 0 0.431235 0.189078 -1.347198 51 1 0 4.019098 -2.127453 0.347097 52 8 0 2.668239 -0.752313 0.952413 53 8 0 4.838228 -0.240073 0.270709 54 8 0 3.488447 0.302778 -1.908490 55 1 0 4.369182 0.611236 -1.632353 56 8 0 1.718829 -2.819679 -1.394736 57 1 0 1.385436 -2.909367 -0.484717 58 6 0 0.671549 0.628651 1.412314 59 8 0 0.563594 0.196392 2.660613 60 8 0 -0.109008 1.489265 1.027023 61 6 0 1.289791 -0.896966 3.278265 62 1 0 1.207775 -1.799036 2.672654 63 1 0 2.335254 -0.632608 3.433045 64 1 0 0.788431 -1.036034 4.236408 65 6 0 7.206714 -0.640832 0.586222 66 6 0 7.599000 1.660571 1.060392 67 6 0 6.264474 1.812737 1.812981 68 6 0 5.795311 0.450255 2.368532 69 6 0 5.828606 -0.607550 1.252469 70 1 0 7.942953 -0.931208 1.352565 71 1 0 5.517246 2.164731 1.094789 72 1 0 6.478570 0.139374 3.167344 73 1 0 5.588932 -1.592227 1.665332 74 1 0 7.833623 2.576647 0.509674 75 8 0 7.541267 0.645997 0.062701 76 8 0 8.580564 1.386593 2.039267 77 1 0 9.457501 1.574903 1.669618 78 8 0 6.367432 2.814231 2.798597 79 1 0 7.146370 2.595507 3.338500 80 8 0 4.510516 0.519492 2.954664 81 1 0 3.872812 0.526013 2.219896 82 6 0 7.264981 -1.677067 -0.546899 83 8 0 8.364071 -1.765377 -1.308903 84 8 0 6.357354 -2.459344 -0.731025 85 6 0 9.569574 -1.015504 -1.078569 86 1 0 10.351273 -1.574659 -1.594267 87 1 0 9.480585 -0.012830 -1.498129 88 1 0 9.811557 -0.953912 -0.013835 89 6 0 -4.124025 2.177669 -4.489674 90 1 0 -5.152783 2.164309 -4.122917 91 1 0 -3.606823 3.077404 -4.152199 92 1 0 -4.105750 2.102674 -5.575807 93 19 0 -2.699227 1.665796 0.712182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1044675 0.0227453 0.0206269 Leave Link 202 at Thu Oct 23 05:54:32 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8759.0510804337 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:54:32 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.87D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 756 763 768 769 775 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:54:35 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:54:35 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.003021 -0.006494 -0.000948 Rot= 1.000000 -0.000224 0.000235 0.000012 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87316927787 Leave Link 401 at Thu Oct 23 05:54:53 2014, MaxMem= 1048576000 cpu: 140.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.08674145338 DIIS: error= 9.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.08674145338 IErMin= 1 ErrMin= 9.36D-04 ErrMax= 9.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-03 BMatP= 3.65D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=9.28D-03 OVMax= 1.02D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-04 CP: 1.00D+00 E= -3496.09349510273 Delta-E= -0.006753649348 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09349510273 IErMin= 2 ErrMin= 1.59D-04 ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 3.65D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: -0.339D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.338D-01 0.103D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=3.32D-05 MaxDP=2.93D-03 DE=-6.75D-03 OVMax= 4.65D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.28D-05 CP: 1.00D+00 1.04D+00 E= -3496.09337943284 Delta-E= 0.000115669891 Rises=F Damp=F DIIS: error= 2.33D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09349510273 IErMin= 2 ErrMin= 1.59D-04 ErrMax= 2.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-04 BMatP= 1.20D-04 IDIUse=3 WtCom= 3.96D-01 WtEn= 6.04D-01 Coeff-Com: -0.485D-01 0.676D+00 0.373D+00 Coeff-En: 0.000D+00 0.658D+00 0.342D+00 Coeff: -0.192D-01 0.665D+00 0.354D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=2.21D-03 DE= 1.16D-04 OVMax= 3.35D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.07D-06 CP: 1.00D+00 1.07D+00 4.37D-01 E= -3496.09362894995 Delta-E= -0.000249517114 Rises=F Damp=F DIIS: error= 6.62D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09362894995 IErMin= 4 ErrMin= 6.62D-05 ErrMax= 6.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-06 BMatP= 1.20D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-01 0.228D+00 0.170D+00 0.622D+00 Coeff: -0.203D-01 0.228D+00 0.170D+00 0.622D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=3.85D-06 MaxDP=5.50D-04 DE=-2.50D-04 OVMax= 7.06D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.25D-06 CP: 1.00D+00 1.07D+00 4.47D-01 7.33D-01 E= -3496.09363288218 Delta-E= -0.000003932222 Rises=F Damp=F DIIS: error= 2.88D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09363288218 IErMin= 5 ErrMin= 2.88D-05 ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 6.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-02 0.663D-01 0.643D-01 0.400D+00 0.477D+00 Coeff: -0.696D-02 0.663D-01 0.643D-01 0.400D+00 0.477D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=1.97D-04 DE=-3.93D-06 OVMax= 2.83D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.07D-07 CP: 1.00D+00 1.07D+00 4.54D-01 8.14D-01 6.40D-01 E= -3496.09363459977 Delta-E= -0.000001717599 Rises=F Damp=F DIIS: error= 4.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09363459977 IErMin= 6 ErrMin= 4.02D-06 ErrMax= 4.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-08 BMatP= 2.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.978D-03 0.453D-02 0.111D-01 0.117D+00 0.219D+00 0.649D+00 Coeff: -0.978D-03 0.453D-02 0.111D-01 0.117D+00 0.219D+00 0.649D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=4.15D-07 MaxDP=4.91D-05 DE=-1.72D-06 OVMax= 6.06D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.82D-07 CP: 1.00D+00 1.07D+00 4.58D-01 8.31D-01 6.71D-01 CP: 7.38D-01 E= -3496.09363465890 Delta-E= -0.000000059126 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09363465890 IErMin= 7 ErrMin= 1.78D-06 ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 8.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-03-0.512D-02-0.805D-03 0.231D-01 0.741D-01 0.367D+00 Coeff-Com: 0.541D+00 Coeff: 0.202D-03-0.512D-02-0.805D-03 0.231D-01 0.741D-01 0.367D+00 Coeff: 0.541D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=1.57D-05 DE=-5.91D-08 OVMax= 3.10D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 1.07D+00 4.58D-01 8.33D-01 6.81D-01 CP: 7.84D-01 6.03D-01 E= -3496.09363467132 Delta-E= -0.000000012420 Rises=F Damp=F DIIS: error= 8.90D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09363467132 IErMin= 8 ErrMin= 8.90D-07 ErrMax= 8.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 1.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.368D-02-0.172D-02 0.706D-03 0.203D-01 0.147D+00 Coeff-Com: 0.327D+00 0.510D+00 Coeff: 0.230D-03-0.368D-02-0.172D-02 0.706D-03 0.203D-01 0.147D+00 Coeff: 0.327D+00 0.510D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=6.07D-08 MaxDP=6.04D-06 DE=-1.24D-08 OVMax= 1.45D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.05D-08 CP: 1.00D+00 1.07D+00 4.58D-01 8.33D-01 6.84D-01 CP: 7.99D-01 6.66D-01 6.55D-01 E= -3496.09363467314 Delta-E= -0.000000001815 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09363467314 IErMin= 9 ErrMin= 3.19D-07 ErrMax= 3.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-10 BMatP= 2.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.142D-02-0.849D-03-0.274D-02 0.182D-02 0.354D-01 Coeff-Com: 0.117D+00 0.296D+00 0.555D+00 Coeff: 0.104D-03-0.142D-02-0.849D-03-0.274D-02 0.182D-02 0.354D-01 Coeff: 0.117D+00 0.296D+00 0.555D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=2.30D-06 DE=-1.82D-09 OVMax= 3.29D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.07D+00 4.58D-01 8.33D-01 6.84D-01 CP: 8.02D-01 6.81D-01 7.04D-01 7.27D-01 E= -3496.09363467342 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 9.65D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09363467342 IErMin=10 ErrMin= 9.65D-08 ErrMax= 9.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-11 BMatP= 2.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-04-0.220D-03-0.203D-03-0.162D-02-0.192D-02-0.183D-02 Coeff-Com: 0.166D-01 0.899D-01 0.310D+00 0.589D+00 Coeff: 0.230D-04-0.220D-03-0.203D-03-0.162D-02-0.192D-02-0.183D-02 Coeff: 0.166D-01 0.899D-01 0.310D+00 0.589D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=8.08D-09 MaxDP=7.80D-07 DE=-2.80D-10 OVMax= 1.11D-06 SCF Done: E(RB3LYP) = -3496.09363467 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0075 KE= 3.470123364004D+03 PE=-2.569171265586D+04 EE= 9.966444576746D+03 Leave Link 502 at Thu Oct 23 05:59:01 2014, MaxMem= 1048576000 cpu: 1982.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:59:02 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:59:02 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:00:14 2014, MaxMem= 1048576000 cpu: 573.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.76184319D+00 8.26740248D-01 4.55141872D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182202 0.000850671 -0.001130494 2 6 0.000060168 0.000459702 -0.000248619 3 6 0.000234826 0.000388866 -0.000602534 4 6 -0.000227088 0.000068596 -0.000239204 5 6 0.000098726 -0.000886627 0.000423187 6 1 0.000038174 -0.000089290 0.000050180 7 1 0.000057679 0.000088609 -0.000044181 8 1 -0.000046308 -0.000055315 0.000000263 9 1 0.000211915 0.000135858 0.000127539 10 8 -0.000042042 -0.000038735 0.001006919 11 8 -0.000622329 -0.001186821 -0.000179996 12 8 -0.000402597 -0.000206401 0.000611458 13 1 0.000224594 -0.000198188 -0.000156409 14 8 -0.000117803 0.000031124 0.000260045 15 1 0.000012475 -0.000032183 -0.000108428 16 6 0.000781927 0.000441063 0.000306553 17 8 0.000074061 -0.000167956 -0.000079771 18 8 -0.001186543 0.000009881 0.000209902 19 6 0.000060264 0.000169695 0.000024306 20 1 -0.000021754 -0.000050158 -0.000037131 21 1 0.000004105 -0.000031291 -0.000017923 22 1 -0.000011309 -0.000026339 0.000008961 23 6 -0.000208786 0.000586779 -0.000591338 24 6 0.000511780 0.000041418 0.000632244 25 6 -0.000022863 -0.000033308 -0.000565186 26 6 0.000029812 -0.000479695 0.000147286 27 6 0.000079559 0.001242144 0.000643928 28 1 0.000030555 0.000011245 -0.000003842 29 1 0.000236165 0.000111211 -0.000029693 30 1 0.000174192 -0.000146617 0.000079698 31 1 -0.000251710 -0.000279583 -0.000164135 32 1 -0.000155341 0.000153709 -0.000319273 33 8 0.000826976 0.000168960 0.000541132 34 8 0.000058080 0.000252276 0.000188874 35 8 -0.000197606 0.000465495 -0.000301870 36 1 -0.000169465 -0.000333139 0.000960546 37 8 0.000055260 -0.000091511 -0.000275366 38 1 -0.000065396 0.000080701 -0.000037017 39 6 -0.002071792 -0.001234212 -0.001282036 40 8 0.000772228 0.000061349 0.000261358 41 8 0.000842636 0.000757720 0.000622659 42 6 -0.000551962 0.001001577 0.000143472 43 6 0.001055532 0.000364005 -0.000494982 44 6 -0.000137675 0.000356782 -0.000114833 45 6 0.000364749 -0.000731088 0.000118695 46 6 -0.001050614 -0.000264666 -0.000076848 47 1 0.000113646 -0.000268884 0.000136974 48 1 0.000133841 -0.000011106 -0.000051915 49 1 -0.000013088 0.000057441 -0.000066959 50 1 -0.000156032 -0.000178888 0.000030851 51 1 0.000037108 -0.000124019 0.000078104 52 8 -0.000320263 -0.000247494 -0.000023348 53 8 -0.000126954 -0.000478812 -0.000346683 54 8 0.000405195 -0.000244254 0.000104168 55 1 -0.000064523 0.000029263 -0.000123527 56 8 0.000502303 -0.000007711 -0.000529942 57 1 -0.000105792 -0.000070405 -0.000170621 58 6 0.000851042 0.000533724 -0.000392832 59 8 -0.000607446 0.000520312 0.000218869 60 8 0.000987079 -0.000615114 0.000415793 61 6 0.000104292 -0.000968196 0.000282393 62 1 -0.000025607 0.000109882 0.000048817 63 1 -0.000114708 -0.000059063 0.000142187 64 1 -0.000045329 0.000167495 0.000007945 65 6 -0.000390393 0.000461702 -0.000601113 66 6 0.000091346 -0.000106928 0.000078615 67 6 0.000035693 0.000182214 0.000016940 68 6 0.000353069 0.000110553 0.000033622 69 6 -0.000306037 -0.000031607 0.000060316 70 1 -0.000042189 -0.000080039 -0.000070362 71 1 -0.000039811 0.000028966 -0.000002497 72 1 0.000050035 0.000064193 0.000029372 73 1 -0.000049327 -0.000047768 0.000005881 74 1 0.000036169 0.000001840 -0.000097883 75 8 0.000449356 -0.000059806 -0.000060731 76 8 0.000082026 -0.000148707 -0.000129303 77 1 -0.000125411 0.000091759 0.000069223 78 8 0.000099557 -0.000087897 0.000038698 79 1 -0.000103057 -0.000006177 -0.000081888 80 8 0.000073048 0.000262995 0.000111767 81 1 0.000035143 -0.000163328 0.000050823 82 6 0.001061598 -0.001483653 0.001561656 83 8 0.000124157 0.000384025 -0.000268755 84 8 -0.000699116 0.000541174 -0.000566674 85 6 -0.000576134 0.000104986 0.000085327 86 1 -0.000024487 0.000086935 -0.000041671 87 1 -0.000054797 0.000256717 -0.000019353 88 1 -0.000055357 0.000023080 0.000073572 89 6 -0.000046712 -0.000055148 -0.000056192 90 1 0.000096100 0.000115428 0.000083728 91 1 -0.000089313 0.000040173 0.000098702 92 1 0.000059531 -0.000092454 0.000012657 93 19 -0.001117099 -0.000273714 -0.000442844 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071792 RMS 0.000416856 Leave Link 716 at Thu Oct 23 06:00:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005005902 RMS 0.000640908 Search for a local minimum. Step number 40 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .64091D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 DE= -9.65D-05 DEPred=-1.84D-04 R= 5.25D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 1.2216D+00 8.2169D-01 Trust test= 5.25D-01 RLast= 2.74D-01 DXMaxT set to 8.22D-01 ITU= 1 1 1 -1 1 0 1 0 0 0 1 1 0 1 -1 1 0 1 0 1 ITU= 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00088 0.00306 0.00335 0.00388 0.00416 Eigenvalues --- 0.00502 0.00513 0.00587 0.00657 0.00730 Eigenvalues --- 0.00796 0.00865 0.01027 0.01322 0.01346 Eigenvalues --- 0.01368 0.01369 0.01443 0.01500 0.01514 Eigenvalues --- 0.01556 0.01563 0.01573 0.01599 0.01642 Eigenvalues --- 0.01683 0.01701 0.01726 0.01730 0.01817 Eigenvalues --- 0.01831 0.01913 0.02069 0.02132 0.02265 Eigenvalues --- 0.02328 0.02446 0.02504 0.02593 0.02848 Eigenvalues --- 0.02903 0.02968 0.03105 0.03212 0.03396 Eigenvalues --- 0.03527 0.03703 0.03742 0.04016 0.04094 Eigenvalues --- 0.04327 0.04378 0.04505 0.04553 0.04661 Eigenvalues --- 0.04684 0.04735 0.04818 0.04877 0.04919 Eigenvalues --- 0.04942 0.05051 0.05119 0.05196 0.05230 Eigenvalues --- 0.05311 0.05392 0.05440 0.05520 0.05596 Eigenvalues --- 0.05748 0.05811 0.05915 0.06072 0.06274 Eigenvalues --- 0.06517 0.06564 0.06616 0.06672 0.06767 Eigenvalues --- 0.06859 0.06925 0.07063 0.07120 0.07134 Eigenvalues --- 0.07206 0.07334 0.07471 0.07549 0.07619 Eigenvalues --- 0.07747 0.07855 0.08052 0.08547 0.08861 Eigenvalues --- 0.09067 0.09193 0.09358 0.10091 0.10184 Eigenvalues --- 0.10282 0.10301 0.10317 0.10488 0.10713 Eigenvalues --- 0.10765 0.10821 0.10856 0.10939 0.11089 Eigenvalues --- 0.11665 0.11762 0.12629 0.12911 0.12983 Eigenvalues --- 0.13972 0.14455 0.14663 0.14966 0.15748 Eigenvalues --- 0.15865 0.15938 0.15946 0.15960 0.15983 Eigenvalues --- 0.15993 0.15996 0.15999 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16009 0.16021 Eigenvalues --- 0.16033 0.16053 0.16069 0.16130 0.16236 Eigenvalues --- 0.16559 0.16973 0.17174 0.17383 0.17622 Eigenvalues --- 0.18000 0.18075 0.18489 0.19082 0.19417 Eigenvalues --- 0.19661 0.19900 0.20158 0.20562 0.20774 Eigenvalues --- 0.21087 0.21315 0.22014 0.22833 0.23422 Eigenvalues --- 0.23812 0.24314 0.24625 0.24728 0.24833 Eigenvalues --- 0.24960 0.25006 0.25256 0.25357 0.25541 Eigenvalues --- 0.25579 0.25717 0.25855 0.26186 0.26296 Eigenvalues --- 0.26406 0.26536 0.26748 0.26967 0.27064 Eigenvalues --- 0.27577 0.27928 0.28348 0.28674 0.29231 Eigenvalues --- 0.29404 0.30145 0.30830 0.30877 0.31340 Eigenvalues --- 0.31355 0.31443 0.31465 0.31632 0.31690 Eigenvalues --- 0.31737 0.31763 0.31774 0.31796 0.31904 Eigenvalues --- 0.31930 0.31948 0.31954 0.32036 0.32159 Eigenvalues --- 0.32298 0.32964 0.33902 0.34009 0.34028 Eigenvalues --- 0.34058 0.34115 0.34168 0.34198 0.34233 Eigenvalues --- 0.34242 0.34253 0.34306 0.34325 0.34385 Eigenvalues --- 0.34409 0.36160 0.38255 0.39104 0.39365 Eigenvalues --- 0.39805 0.40409 0.40751 0.41221 0.41778 Eigenvalues --- 0.42107 0.42349 0.42670 0.43013 0.43214 Eigenvalues --- 0.43556 0.43899 0.43977 0.44054 0.44086 Eigenvalues --- 0.44530 0.44816 0.45550 0.45768 0.45796 Eigenvalues --- 0.45965 0.46085 0.46928 0.49517 0.50329 Eigenvalues --- 0.52136 0.52327 0.53933 0.54217 0.55385 Eigenvalues --- 0.55600 0.56445 0.57346 0.57632 0.57846 Eigenvalues --- 0.58025 0.58145 0.58255 0.58305 0.59349 Eigenvalues --- 0.68372 0.70890 0.78124 0.95221 0.95834 Eigenvalues --- 0.98025 1.01964 4.47263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.95328079D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -6.31D-05 SmlDif= 1.00D-05 RMS Error= 0.1048142120D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.61878 0.89017 -0.22483 -0.22528 -0.05884 Iteration 1 RMS(Cart)= 0.08754565 RMS(Int)= 0.00064771 Iteration 2 RMS(Cart)= 0.00297899 RMS(Int)= 0.00004437 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00004436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004436 ITry= 1 IFail=0 DXMaxC= 3.92D-01 DCOld= 1.00D+10 DXMaxT= 8.22D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53531 -0.00039 0.00000 0.00002 0.00002 2.53532 R2 2.58695 0.00094 -0.00003 0.00117 0.00112 2.58807 R3 2.82322 0.00017 0.00003 -0.00083 -0.00079 2.82244 R4 7.14301 -0.00133 -0.00126 -0.00631 -0.00757 7.13544 R5 2.88830 0.00036 -0.00011 -0.00032 -0.00042 2.88788 R6 2.07089 -0.00008 0.00000 0.00008 0.00007 2.07096 R7 2.74237 0.00074 -0.00035 -0.00033 -0.00070 2.74167 R8 2.62903 0.00115 -0.00014 0.00055 0.00041 2.62944 R9 2.91805 0.00019 0.00007 0.00116 0.00124 2.91929 R10 2.06521 0.00004 0.00030 0.00012 0.00043 2.06564 R11 2.68230 -0.00063 0.00013 -0.00045 -0.00032 2.68198 R12 2.85434 -0.00064 -0.00004 -0.00069 -0.00072 2.85362 R13 2.07709 0.00003 0.00028 0.00001 0.00030 2.07738 R14 2.69804 0.00008 -0.00056 0.00108 0.00052 2.69856 R15 2.04915 0.00001 0.00010 0.00009 0.00019 2.04934 R16 2.69873 0.00009 0.00004 -0.00008 -0.00004 2.69869 R17 1.83818 -0.00014 -0.00024 0.00049 0.00025 1.83842 R18 1.83412 -0.00007 -0.00029 0.00015 -0.00013 1.83399 R19 2.51357 -0.00017 -0.00184 0.00081 -0.00104 2.51254 R20 2.31047 -0.00070 -0.00175 0.00052 -0.00120 2.30927 R21 6.85817 -0.00031 -0.00355 0.01111 0.00750 6.86567 R22 2.73381 0.00004 0.00019 -0.00031 -0.00012 2.73369 R23 5.24981 0.00068 -0.00349 0.02051 0.01707 5.26687 R24 2.05741 -0.00001 0.00005 0.00005 0.00009 2.05750 R25 2.06351 0.00000 -0.00004 0.00006 0.00002 2.06353 R26 2.06409 -0.00003 -0.00009 -0.00003 -0.00012 2.06396 R27 2.91821 0.00139 -0.00098 0.00223 0.00126 2.91947 R28 2.06762 0.00001 0.00042 -0.00035 0.00007 2.06769 R29 2.69624 0.00259 -0.00022 0.00040 0.00017 2.69641 R30 2.87922 -0.00015 -0.00041 0.00034 -0.00007 2.87915 R31 2.90865 -0.00037 -0.00031 0.00058 0.00027 2.90892 R32 2.07169 -0.00019 0.00042 0.00006 0.00048 2.07217 R33 2.68995 0.00101 -0.00026 -0.00313 -0.00341 2.68654 R34 2.69116 0.00114 -0.00040 0.00305 0.00265 2.69381 R35 2.94736 -0.00039 -0.00007 0.00002 -0.00005 2.94731 R36 2.08014 -0.00007 0.00031 -0.00014 0.00017 2.08031 R37 2.67108 -0.00075 -0.00037 -0.00034 -0.00070 2.67038 R38 2.91361 0.00036 0.00024 -0.00063 -0.00038 2.91323 R39 2.07599 -0.00001 0.00020 0.00007 0.00027 2.07626 R40 2.67457 -0.00018 0.00015 -0.00027 -0.00012 2.67446 R41 2.05954 0.00029 0.00014 -0.00015 -0.00001 2.05953 R42 2.71946 0.00056 0.00026 -0.00160 -0.00134 2.71812 R43 1.85755 0.00017 -0.00005 -0.00023 -0.00028 1.85726 R44 1.83323 -0.00008 -0.00024 0.00015 -0.00009 1.83314 R45 2.51021 -0.00056 0.00046 -0.00019 0.00027 2.51048 R46 2.30507 0.00083 -0.00003 -0.00015 -0.00019 2.30488 R47 2.73417 -0.00005 -0.00008 0.00072 0.00064 2.73482 R48 2.91228 0.00162 0.00016 -0.00068 -0.00052 2.91176 R49 2.06980 -0.00022 0.00031 0.00072 0.00103 2.07083 R50 2.69131 0.00058 -0.00023 0.00125 0.00106 2.69238 R51 2.89939 -0.00039 -0.00027 0.00127 0.00100 2.90039 R52 2.90979 -0.00039 0.00007 0.00169 0.00174 2.91153 R53 2.06094 0.00015 0.00050 -0.00082 -0.00032 2.06062 R54 2.71338 0.00095 -0.00085 0.00000 -0.00083 2.71255 R55 2.65573 -0.00016 -0.00024 0.00206 0.00182 2.65755 R56 2.89565 0.00002 0.00047 -0.00149 -0.00103 2.89462 R57 2.07201 0.00011 0.00014 -0.00007 0.00007 2.07209 R58 2.68565 -0.00016 -0.00016 0.00058 0.00042 2.68607 R59 2.95153 0.00158 0.00053 -0.00015 0.00036 2.95188 R60 2.06505 0.00008 0.00014 0.00030 0.00044 2.06549 R61 2.70432 -0.00009 0.00008 -0.00166 -0.00157 2.70275 R62 2.05375 -0.00007 0.00033 -0.00012 0.00021 2.05396 R63 2.72523 0.00012 -0.00052 -0.00037 -0.00089 2.72434 R64 1.83906 -0.00008 -0.00023 -0.00003 -0.00026 1.83880 R65 1.83929 -0.00012 -0.00042 0.00001 -0.00041 1.83888 R66 2.50469 0.00079 -0.00042 -0.00086 -0.00128 2.50341 R67 2.31318 -0.00119 0.00005 0.00049 0.00054 2.31372 R68 2.74127 0.00073 -0.00069 0.00090 0.00021 2.74148 R69 2.05904 -0.00012 0.00007 -0.00036 -0.00029 2.05875 R70 2.05870 -0.00010 0.00007 0.00014 0.00021 2.05891 R71 2.06036 0.00001 -0.00003 -0.00003 -0.00005 2.06030 R72 2.89330 -0.00011 -0.00031 0.00014 -0.00018 2.89313 R73 2.08183 -0.00006 0.00033 -0.00032 0.00001 2.08184 R74 2.70034 -0.00005 -0.00016 0.00098 0.00081 2.70116 R75 2.90375 -0.00056 0.00003 -0.00099 -0.00097 2.90279 R76 2.90951 -0.00002 0.00046 -0.00077 -0.00030 2.90920 R77 2.06796 0.00006 0.00016 -0.00008 0.00008 2.06805 R78 2.69117 -0.00021 -0.00048 0.00061 0.00013 2.69130 R79 2.67029 -0.00006 -0.00015 -0.00004 -0.00019 2.67010 R80 2.91845 0.00012 0.00035 -0.00048 -0.00013 2.91832 R81 2.06841 0.00004 0.00021 0.00002 0.00023 2.06864 R82 2.66246 -0.00010 -0.00007 0.00014 0.00006 2.66252 R83 2.90653 0.00044 -0.00023 0.00088 0.00065 2.90718 R84 2.07146 0.00003 0.00016 -0.00018 -0.00002 2.07144 R85 2.67184 -0.00003 -0.00017 0.00030 0.00013 2.67197 R86 2.06792 0.00006 0.00016 0.00000 0.00016 2.06808 R87 1.83325 -0.00012 -0.00023 0.00011 -0.00013 1.83312 R88 1.83807 -0.00013 -0.00023 0.00011 -0.00012 1.83795 R89 1.83857 -0.00006 -0.00019 -0.00062 -0.00081 1.83776 R90 2.53283 -0.00044 0.00001 0.00056 0.00057 2.53340 R91 2.29090 0.00026 0.00002 -0.00017 -0.00015 2.29074 R92 2.71792 -0.00034 -0.00036 0.00002 -0.00033 2.71759 R93 2.06115 -0.00004 0.00001 -0.00002 -0.00001 2.06114 R94 2.06085 0.00025 0.00000 -0.00003 -0.00002 2.06082 R95 2.06664 0.00006 0.00003 0.00011 0.00014 2.06679 R96 2.06407 -0.00006 0.00006 -0.00037 -0.00031 2.06376 R97 2.06224 0.00002 -0.00005 0.00009 0.00004 2.06228 R98 2.05767 -0.00001 0.00004 0.00009 0.00012 2.05779 A1 2.15404 0.00020 0.00037 -0.00247 -0.00210 2.15194 A2 2.20599 -0.00021 0.00082 0.00145 0.00222 2.20822 A3 2.71406 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0.00065 0.00099 0.00586 0.00686 1.10771 D86 3.11732 0.00019 0.00088 0.00792 0.00881 3.12613 D87 1.07321 -0.00029 0.00110 0.00622 0.00733 1.08053 D88 -1.07256 0.00036 0.00073 0.00591 0.00664 -1.06592 D89 0.35388 0.00008 -0.00216 -0.01874 -0.02088 0.33299 D90 -1.74354 -0.00028 -0.00240 -0.01961 -0.02198 -1.76552 D91 2.56392 -0.00328 -0.00222 -0.02413 -0.02633 2.53758 D92 1.76226 -0.00029 0.00245 0.02833 0.03076 1.79302 D93 -2.47657 -0.00055 0.00216 0.02781 0.02996 -2.44660 D94 -0.44667 0.00107 0.00226 0.02958 0.03186 -0.41481 D95 0.45618 -0.00058 0.00117 0.00248 0.00365 0.45983 D96 2.49298 -0.00045 0.00069 0.00138 0.00205 2.49503 D97 -1.64489 -0.00063 0.00041 0.00164 0.00204 -1.64285 D98 2.49149 0.00002 0.00099 0.00500 0.00599 2.49747 D99 -1.75490 0.00015 0.00051 0.00389 0.00439 -1.75051 D100 0.39041 -0.00003 0.00023 0.00416 0.00438 0.39479 D101 -1.68504 -0.00011 0.00172 0.00301 0.00473 -1.68031 D102 0.35176 0.00002 0.00123 0.00190 0.00313 0.35489 D103 2.49707 -0.00016 0.00095 0.00217 0.00312 2.50019 D104 1.25305 -0.00054 -0.00285 -0.01368 -0.01652 1.23653 D105 -2.90841 0.00071 -0.00296 -0.01154 -0.01452 -2.92293 D106 -0.84539 0.00032 -0.00274 -0.01425 -0.01700 -0.86239 D107 -1.42508 -0.00180 -0.00006 -0.00533 -0.00540 -1.43048 D108 0.56558 0.00003 -0.00201 -0.00407 -0.00609 0.55949 D109 2.69216 -0.00025 -0.00130 -0.00535 -0.00665 2.68550 D110 2.84502 -0.00137 -0.00001 -0.00437 -0.00437 2.84064 D111 -1.44751 0.00046 -0.00196 -0.00310 -0.00507 -1.45258 D112 0.67907 0.00017 -0.00125 -0.00438 -0.00563 0.67343 D113 0.74458 -0.00120 0.00035 -0.00501 -0.00466 0.73992 D114 2.73524 0.00062 -0.00160 -0.00374 -0.00535 2.72989 D115 -1.42137 0.00034 -0.00089 -0.00502 -0.00591 -1.42728 D116 -1.31937 0.00041 0.00068 0.00962 0.01028 -1.30909 D117 2.81717 -0.00033 -0.00022 0.00985 0.00965 2.82682 D118 0.76370 -0.00021 0.00048 0.00963 0.01011 0.77381 D119 2.39600 0.00269 -0.00347 0.00601 0.00266 2.39866 D120 -1.79186 0.00217 -0.00276 0.00738 0.00451 -1.78735 D121 0.34813 0.00161 -0.00194 0.00278 0.00083 0.34897 D122 3.01247 0.00044 -0.00169 0.00332 0.00162 3.01409 D123 -0.07345 -0.00038 0.00496 -0.00337 0.00159 -0.07186 D124 -1.24276 0.00008 0.00129 0.00983 0.01111 -1.23164 D125 0.88176 -0.00005 0.00151 0.01184 0.01335 0.89511 D126 2.97102 0.00000 0.00129 0.01002 0.01132 2.98233 D127 -2.79473 -0.00019 0.00257 0.01985 0.02238 -2.77235 D128 1.40071 -0.00031 0.00194 0.01780 0.01971 1.42042 D129 -0.73175 0.00012 0.00187 0.02084 0.02270 -0.70905 D130 1.37148 0.00021 0.00088 0.02588 0.02678 1.39827 D131 -0.71626 0.00009 0.00025 0.02383 0.02411 -0.69215 D132 -2.84872 0.00051 0.00018 0.02687 0.02710 -2.82161 D133 -0.79613 -0.00003 0.00274 0.01730 0.02002 -0.77611 D134 -2.88387 -0.00015 0.00211 0.01525 0.01734 -2.86653 D135 1.26686 0.00028 0.00204 0.01829 0.02033 1.28719 D136 1.16317 0.00007 -0.00052 0.01071 0.01004 1.17322 D137 -0.93044 0.00017 -0.00113 0.01597 0.01480 -0.91564 D138 -3.00772 0.00085 -0.00047 0.01823 0.01769 -2.99003 D139 2.01288 -0.00056 -0.00535 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-0.00590 0.00557 -0.00042 -2.56202 D158 -0.45470 -0.00015 -0.00483 0.00311 -0.00173 -0.45643 D159 1.57221 0.00018 -0.00641 0.00567 -0.00064 1.57156 D160 0.96096 0.00022 -0.00429 0.02158 0.01721 0.97817 D161 3.05587 0.00009 -0.00398 0.01971 0.01565 3.07153 D162 -1.20641 -0.00042 -0.00619 0.02494 0.01870 -1.18770 D163 3.02785 0.00019 -0.00376 0.01991 0.01611 3.04396 D164 -1.16043 0.00006 -0.00345 0.01804 0.01455 -1.14587 D165 0.86048 -0.00045 -0.00566 0.02327 0.01760 0.87808 D166 -1.15866 0.00015 -0.00473 0.02165 0.01689 -1.14177 D167 0.93625 0.00002 -0.00442 0.01977 0.01534 0.95158 D168 2.95716 -0.00049 -0.00663 0.02500 0.01838 2.97554 D169 0.85657 -0.00002 0.00008 0.00134 0.00151 0.85808 D170 2.97641 0.00009 0.00111 -0.00317 -0.00215 2.97426 D171 -1.23454 0.00005 0.00071 -0.00015 0.00055 -1.23399 D172 -2.33421 -0.00031 0.00196 -0.04252 -0.04055 -2.37476 D173 -0.29624 0.00007 0.00205 -0.03764 -0.03560 -0.33184 D174 1.81602 0.00027 0.00128 -0.03837 -0.03712 1.77890 D175 1.87353 -0.00029 0.00192 -0.04296 -0.04101 1.83252 D176 -2.37168 0.00008 0.00201 -0.03808 -0.03606 -2.40775 D177 -0.25942 0.00028 0.00124 -0.03881 -0.03758 -0.29701 D178 -0.17446 -0.00025 0.00325 -0.04793 -0.04468 -0.21915 D179 1.86350 0.00012 0.00334 -0.04305 -0.03973 1.82377 D180 -2.30742 0.00032 0.00257 -0.04378 -0.04125 -2.34867 D181 1.69882 0.00053 0.00259 0.01538 0.01786 1.71668 D182 -0.47103 -0.00024 0.00065 0.02226 0.02302 -0.44801 D183 -2.55094 -0.00002 0.00106 0.02023 0.02127 -2.52966 D184 2.16952 -0.00035 0.00474 -0.02127 -0.01652 2.15301 D185 -2.01979 -0.00069 0.00550 -0.02389 -0.01839 -2.03818 D186 0.06646 -0.00021 0.00374 -0.02347 -0.01973 0.04673 D187 -0.10647 -0.00048 -0.00319 -0.01382 -0.01703 -0.12351 D188 3.02864 -0.00055 0.00566 -0.00720 -0.00151 3.02713 D189 -0.90681 -0.00007 -0.00148 0.01144 0.00995 -0.89686 D190 1.24109 0.00014 -0.00159 0.01152 0.00993 1.25102 D191 -2.97282 -0.00002 -0.00136 0.01157 0.01021 -2.96261 D192 -3.13368 0.00025 -0.00093 -0.00281 -0.00374 -3.13742 D193 1.08613 -0.00002 0.00039 -0.00248 -0.00209 1.08404 D194 -1.03455 -0.00003 -0.00012 -0.00047 -0.00058 -1.03513 D195 1.05963 0.00016 -0.00067 -0.00260 -0.00327 1.05636 D196 -1.00375 -0.00011 0.00065 -0.00227 -0.00162 -1.00537 D197 -3.12443 -0.00011 0.00014 -0.00025 -0.00011 -3.12454 D198 -1.06524 0.00030 -0.00144 -0.00188 -0.00332 -1.06856 D199 -3.12861 0.00004 -0.00012 -0.00155 -0.00167 -3.13029 D200 1.03389 0.00003 -0.00063 0.00046 -0.00017 1.03373 D201 1.05815 0.00017 0.00065 0.00103 0.00168 1.05983 D202 -1.01179 -0.00001 0.00068 0.00152 0.00221 -1.00958 D203 -3.07430 0.00036 0.00073 0.00229 0.00302 -3.07128 D204 3.04921 -0.00066 -0.00237 -0.01839 -0.02076 3.02845 D205 -0.14896 0.00037 0.00785 0.00683 0.01468 -0.13429 D206 -1.16887 -0.00057 -0.00268 -0.01791 -0.02059 -1.18946 D207 1.91614 0.00047 0.00754 0.00731 0.01485 1.93099 D208 0.91071 -0.00097 -0.00276 -0.01882 -0.02158 0.88913 D209 -2.28747 0.00007 0.00746 0.00640 0.01386 -2.27361 D210 2.95449 0.00004 0.00031 -0.00028 0.00003 2.95453 D211 0.89486 -0.00001 0.00064 0.00002 0.00066 0.89552 D212 -1.12275 -0.00003 0.00112 -0.00051 0.00061 -1.12214 D213 0.92476 0.00001 0.00004 0.00015 0.00019 0.92495 D214 -1.13488 -0.00004 0.00037 0.00044 0.00082 -1.13406 D215 3.13070 -0.00006 0.00085 -0.00009 0.00077 3.13147 D216 -1.21981 0.00007 0.00068 0.00002 0.00070 -1.21911 D217 3.00374 0.00002 0.00101 0.00031 0.00132 3.00507 D218 0.98613 0.00000 0.00149 -0.00022 0.00127 0.98741 D219 -1.02459 0.00012 -0.00115 0.00132 0.00017 -1.02442 D220 -3.11451 0.00004 -0.00124 0.00142 0.00018 -3.11432 D221 1.06350 0.00007 -0.00102 0.00108 0.00006 1.06356 D222 -2.81354 0.00007 -0.00082 -0.00087 -0.00169 -2.81523 D223 -0.71354 0.00011 -0.00052 -0.00043 -0.00095 -0.71449 D224 1.32347 0.00003 -0.00071 -0.00016 -0.00088 1.32259 D225 -0.88036 -0.00003 0.00220 -0.00380 -0.00160 -0.88196 D226 1.19420 -0.00001 0.00333 -0.00395 -0.00062 1.19358 D227 -3.04117 -0.00014 0.00448 -0.00424 0.00024 -3.04094 D228 1.17311 0.00004 0.00173 -0.00378 -0.00205 1.17106 D229 -3.03551 0.00005 0.00286 -0.00393 -0.00107 -3.03658 D230 -0.98770 -0.00008 0.00401 -0.00423 -0.00022 -0.98792 D231 -3.05666 0.00003 0.00116 -0.00367 -0.00251 -3.05917 D232 -0.98209 0.00005 0.00229 -0.00382 -0.00154 -0.98363 D233 1.06572 -0.00008 0.00344 -0.00412 -0.00068 1.06504 D234 -0.91821 0.00002 -0.00048 -0.00161 -0.00208 -0.92029 D235 1.25987 -0.00002 0.00059 -0.00194 -0.00134 1.25853 D236 -2.95048 -0.00002 0.00009 -0.00213 -0.00204 -2.95252 D237 -1.15242 0.00026 -0.00296 0.00313 0.00017 -1.15225 D238 0.92607 -0.00008 -0.00235 0.00377 0.00142 0.92749 D239 3.04764 -0.00009 -0.00143 0.00215 0.00072 3.04837 D240 3.05441 0.00029 -0.00436 0.00332 -0.00104 3.05337 D241 -1.15028 -0.00006 -0.00375 0.00395 0.00020 -1.15008 D242 0.97129 -0.00006 -0.00283 0.00234 -0.00050 0.97080 D243 1.02575 0.00026 -0.00486 0.00335 -0.00151 1.02424 D244 3.10424 -0.00009 -0.00425 0.00398 -0.00026 3.10398 D245 -1.05737 -0.00009 -0.00332 0.00237 -0.00096 -1.05833 D246 1.35881 0.00016 -0.00339 0.00733 0.00394 1.36275 D247 -0.79308 0.00009 -0.00176 0.00685 0.00508 -0.78800 D248 -2.84886 0.00003 -0.00213 0.00695 0.00482 -2.84404 D249 0.09020 -0.00004 0.00468 0.00196 0.00664 0.09684 D250 -2.99608 -0.00104 -0.00534 -0.02267 -0.02801 -3.02409 D251 2.77265 0.00010 0.00000 0.00792 0.00792 2.78057 D252 -1.43481 0.00014 -0.00008 0.00812 0.00804 -1.42677 D253 0.70702 0.00000 0.00019 0.00824 0.00842 0.71544 Item Value Threshold Converged? Maximum Force 0.005006 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.391541 0.001800 NO RMS Displacement 0.087693 0.001200 NO Predicted change in Energy=-2.355948D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:00:15 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.447032 1.122407 0.913865 2 6 0 -5.473637 -0.714120 -0.286693 3 6 0 -6.512966 -0.468171 -1.379717 4 6 0 -7.856395 -0.149744 -0.686700 5 6 0 -7.667949 0.850858 0.428468 6 1 0 -6.661069 -1.372552 -1.975536 7 1 0 -8.522904 0.275009 -1.450780 8 1 0 -8.525867 1.370964 0.840208 9 1 0 -5.842398 -1.479731 0.405310 10 8 0 -5.305065 0.520570 0.456297 11 8 0 -4.159001 -0.985774 -0.652821 12 8 0 -6.108391 0.566202 -2.263252 13 1 0 -5.682470 1.266132 -1.738723 14 8 0 -8.350669 -1.405023 -0.218506 15 1 0 -9.190043 -1.260604 0.246764 16 6 0 -6.102389 2.176906 1.913865 17 8 0 -7.173198 2.694502 2.508203 18 8 0 -4.950738 2.524278 2.129143 19 6 0 -6.926219 3.750001 3.466112 20 1 0 -7.909608 4.034746 3.836673 21 1 0 -6.297290 3.378995 4.278031 22 1 0 -6.435875 4.594219 2.976455 23 6 0 -2.574667 -0.467891 -2.339592 24 6 0 -1.394195 -1.538697 -0.525478 25 6 0 -1.664009 -2.800569 -1.364783 26 6 0 -3.146948 -2.832380 -1.846852 27 6 0 -3.734360 -1.410685 -1.948412 28 1 0 -2.039855 -0.888298 -3.196592 29 1 0 -1.505877 -3.667419 -0.704907 30 1 0 -3.118335 -3.255518 -2.860412 31 1 0 -4.542867 -1.365123 -2.677816 32 1 0 -2.006010 -1.594834 0.382787 33 8 0 -1.703989 -0.335751 -1.216895 34 8 0 -0.053727 -1.475582 -0.044627 35 8 0 -0.845033 -2.859720 -2.514844 36 1 0 0.076562 -3.043377 -2.226972 37 8 0 -4.002240 -3.567149 -0.991543 38 1 0 -3.834217 -4.512238 -1.131483 39 6 0 -3.092936 0.917652 -2.704232 40 8 0 -3.320999 0.981083 -4.011459 41 8 0 -3.324868 1.814828 -1.911185 42 6 0 1.699205 0.039528 0.491397 43 6 0 3.758052 -1.141938 0.086828 44 6 0 3.333109 -1.026285 -1.389606 45 6 0 1.872892 -1.447493 -1.581070 46 6 0 0.919401 -0.616557 -0.664302 47 1 0 2.168890 0.953861 0.111598 48 1 0 3.982933 -1.692576 -1.969347 49 1 0 1.611146 -1.275863 -2.628309 50 1 0 0.418898 0.160783 -1.235796 51 1 0 4.068334 -2.161311 0.318454 52 8 0 2.686476 -0.854335 0.997560 53 8 0 4.822734 -0.244512 0.283816 54 8 0 3.419586 0.314120 -1.854621 55 1 0 4.300673 0.633727 -1.593157 56 8 0 1.726273 -2.851107 -1.348825 57 1 0 1.400461 -2.954269 -0.437719 58 6 0 0.686088 0.492468 1.551638 59 8 0 0.616845 0.030374 2.791248 60 8 0 -0.109706 1.358008 1.210138 61 6 0 1.363429 -1.074240 3.363140 62 1 0 1.275766 -1.960623 2.735825 63 1 0 2.410111 -0.805980 3.503029 64 1 0 0.883018 -1.243229 4.327154 65 6 0 7.208990 -0.597411 0.530765 66 6 0 7.561891 1.704772 1.031999 67 6 0 6.244113 1.813353 1.820467 68 6 0 5.820804 0.431685 2.365165 69 6 0 5.847468 -0.607172 1.230801 70 1 0 7.970247 -0.881520 1.274691 71 1 0 5.470668 2.158492 1.126940 72 1 0 6.531234 0.123257 3.140874 73 1 0 5.640343 -1.603325 1.633855 74 1 0 7.761280 2.634747 0.490683 75 8 0 7.500932 0.705092 0.019475 76 8 0 8.574629 1.437481 1.980346 77 1 0 9.437070 1.650885 1.590929 78 8 0 6.348143 2.801508 2.819392 79 1 0 7.144336 2.592503 3.337417 80 8 0 4.549933 0.462633 2.984168 81 1 0 3.895954 0.462287 2.264395 82 6 0 7.265371 -1.613574 -0.619801 83 8 0 8.337668 -1.646758 -1.423752 84 8 0 6.366432 -2.405380 -0.805274 85 6 0 9.523522 -0.858538 -1.222384 86 1 0 10.302352 -1.374470 -1.785304 87 1 0 9.380685 0.150882 -1.609616 88 1 0 9.807872 -0.816497 -0.167135 89 6 0 -3.970812 2.171713 -4.515976 90 1 0 -5.013540 2.175764 -4.191369 91 1 0 -3.452226 3.064103 -4.161482 92 1 0 -3.909724 2.092380 -5.600301 93 19 0 -2.711597 1.640298 0.724577 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1039139 0.0227228 0.0206560 Leave Link 202 at Thu Oct 23 06:00:15 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8753.8856967534 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:00:15 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.86D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 767 769 773 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:00:18 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:00:18 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.005667 -0.007626 0.010213 Rot= 1.000000 -0.000391 0.000063 0.000079 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87274835504 Leave Link 401 at Thu Oct 23 06:00:35 2014, MaxMem= 1048576000 cpu: 140.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07541672701 DIIS: error= 1.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07541672701 IErMin= 1 ErrMin= 1.48D-03 ErrMax= 1.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-03 BMatP= 9.84D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.905 Goal= None Shift= 0.000 GapD= 0.905 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.83D-04 MaxDP=1.19D-02 OVMax= 1.48D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.83D-04 CP: 1.00D+00 E= -3496.09337409536 Delta-E= -0.017957368354 Rises=F Damp=F DIIS: error= 2.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09337409536 IErMin= 2 ErrMin= 2.33D-04 ErrMax= 2.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-04 BMatP= 9.84D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 Coeff-Com: -0.531D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.530D-01 0.105D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=3.83D-05 MaxDP=2.79D-03 DE=-1.80D-02 OVMax= 3.69D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.60D-05 CP: 1.00D+00 1.07D+00 E= -3496.09334293666 Delta-E= 0.000031158705 Rises=F Damp=F DIIS: error= 2.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09337409536 IErMin= 2 ErrMin= 2.33D-04 ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-04 BMatP= 2.07D-04 IDIUse=3 WtCom= 3.94D-01 WtEn= 6.06D-01 Coeff-Com: -0.481D-01 0.648D+00 0.400D+00 Coeff-En: 0.000D+00 0.536D+00 0.464D+00 Coeff: -0.190D-01 0.580D+00 0.439D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=2.52D-03 DE= 3.12D-05 OVMax= 3.90D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 1.09D+00 3.92D-01 E= -3496.09361827433 Delta-E= -0.000275337674 Rises=F Damp=F DIIS: error= 9.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09361827433 IErMin= 4 ErrMin= 9.39D-05 ErrMax= 9.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-05 BMatP= 2.07D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.185D+00 0.259D+00 0.572D+00 Coeff: -0.163D-01 0.185D+00 0.259D+00 0.572D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=6.45D-06 MaxDP=8.63D-04 DE=-2.75D-04 OVMax= 1.49D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.33D-06 CP: 1.00D+00 1.09D+00 4.86D-01 6.92D-01 E= -3496.09364214148 Delta-E= -0.000023867149 Rises=F Damp=F DIIS: error= 3.60D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09364214148 IErMin= 5 ErrMin= 3.60D-05 ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-06 BMatP= 3.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-02 0.531D-01 0.130D+00 0.388D+00 0.434D+00 Coeff: -0.564D-02 0.531D-01 0.130D+00 0.388D+00 0.434D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=3.13D-04 DE=-2.39D-05 OVMax= 4.76D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 1.09D+00 5.01D-01 7.69D-01 5.86D-01 E= -3496.09364583048 Delta-E= -0.000003688996 Rises=F Damp=F DIIS: error= 5.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09364583048 IErMin= 6 ErrMin= 5.61D-06 ErrMax= 5.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 4.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-03-0.675D-03 0.270D-01 0.109D+00 0.198D+00 0.668D+00 Coeff: -0.478D-03-0.675D-03 0.270D-01 0.109D+00 0.198D+00 0.668D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=5.50D-07 MaxDP=7.52D-05 DE=-3.69D-06 OVMax= 7.49D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.16D-07 CP: 1.00D+00 1.09D+00 5.04D-01 7.81D-01 6.24D-01 CP: 7.66D-01 E= -3496.09364594271 Delta-E= -0.000000112232 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09364594271 IErMin= 7 ErrMin= 2.83D-06 ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-03-0.662D-02 0.631D-03 0.184D-01 0.641D-01 0.379D+00 Coeff-Com: 0.544D+00 Coeff: 0.358D-03-0.662D-02 0.631D-03 0.184D-01 0.641D-01 0.379D+00 Coeff: 0.544D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.30D-07 MaxDP=1.99D-05 DE=-1.12D-07 OVMax= 2.68D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.09D+00 5.04D-01 7.84D-01 6.34D-01 CP: 8.36D-01 6.69D-01 E= -3496.09364596857 Delta-E= -0.000000025859 Rises=F Damp=F DIIS: error= 8.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09364596857 IErMin= 8 ErrMin= 8.01D-07 ErrMax= 8.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-09 BMatP= 3.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.331D-02-0.230D-02-0.117D-02 0.137D-01 0.130D+00 Coeff-Com: 0.281D+00 0.582D+00 Coeff: 0.224D-03-0.331D-02-0.230D-02-0.117D-02 0.137D-01 0.130D+00 Coeff: 0.281D+00 0.582D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=7.54D-08 MaxDP=8.37D-06 DE=-2.59D-08 OVMax= 1.41D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.84D-08 CP: 1.00D+00 1.09D+00 5.04D-01 7.85D-01 6.37D-01 CP: 8.49D-01 7.26D-01 7.82D-01 E= -3496.09364596997 Delta-E= -0.000000001404 Rises=F Damp=F DIIS: error= 5.01D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09364596997 IErMin= 9 ErrMin= 5.01D-07 ErrMax= 5.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-10 BMatP= 2.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.776D-04-0.912D-03-0.150D-02-0.374D-02-0.216D-02 0.174D-01 Coeff-Com: 0.835D-01 0.360D+00 0.547D+00 Coeff: 0.776D-04-0.912D-03-0.150D-02-0.374D-02-0.216D-02 0.174D-01 Coeff: 0.835D-01 0.360D+00 0.547D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=4.48D-06 DE=-1.40D-09 OVMax= 8.56D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.41D-08 CP: 1.00D+00 1.09D+00 5.04D-01 7.85D-01 6.38D-01 CP: 8.54D-01 7.44D-01 8.50D-01 7.49D-01 E= -3496.09364597025 Delta-E= -0.000000000276 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09364597025 IErMin=10 ErrMin= 2.19D-07 ErrMax= 2.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 6.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-04-0.111D-04-0.568D-03-0.219D-02-0.359D-02-0.101D-01 Coeff-Com: 0.662D-02 0.132D+00 0.351D+00 0.527D+00 Coeff: 0.115D-04-0.111D-04-0.568D-03-0.219D-02-0.359D-02-0.101D-01 Coeff: 0.662D-02 0.132D+00 0.351D+00 0.527D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=1.70D-06 DE=-2.76D-10 OVMax= 3.21D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.39D-09 CP: 1.00D+00 1.09D+00 5.04D-01 7.86D-01 6.38D-01 CP: 8.54D-01 7.50D-01 8.79D-01 8.04D-01 6.38D-01 E= -3496.09364597052 Delta-E= -0.000000000266 Rises=F Damp=F DIIS: error= 4.79D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.09364597052 IErMin=11 ErrMin= 4.79D-08 ErrMax= 4.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-05 0.120D-03-0.121D-03-0.737D-03-0.173D-02-0.813D-02 Coeff-Com: -0.775D-02 0.247D-01 0.122D+00 0.302D+00 0.569D+00 Coeff: -0.391D-05 0.120D-03-0.121D-03-0.737D-03-0.173D-02-0.813D-02 Coeff: -0.775D-02 0.247D-01 0.122D+00 0.302D+00 0.569D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=4.54D-09 MaxDP=3.55D-07 DE=-2.66D-10 OVMax= 6.76D-07 SCF Done: E(RB3LYP) = -3496.09364597 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0075 KE= 3.470113606528D+03 PE=-2.568135781150D+04 EE= 9.961264862243D+03 Leave Link 502 at Thu Oct 23 06:05:06 2014, MaxMem= 1048576000 cpu: 2153.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:05:06 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:05:06 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:06:18 2014, MaxMem= 1048576000 cpu: 570.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.73914398D+00 9.01800020D-01 3.31305438D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128507 0.000106715 -0.001233014 2 6 -0.000051888 0.000932113 -0.000347552 3 6 -0.000095424 0.000279594 -0.000652452 4 6 -0.000237540 -0.000249821 -0.000433815 5 6 0.000234808 -0.000505181 0.000540300 6 1 0.000078179 -0.000005151 0.000049966 7 1 0.000210638 0.000043132 -0.000063574 8 1 -0.000008230 -0.000063948 -0.000027838 9 1 0.000412760 0.000015768 0.000061450 10 8 -0.000092430 0.000326014 0.001253898 11 8 -0.000650576 -0.001572261 -0.000242007 12 8 -0.000157545 -0.000261799 0.000527922 13 1 0.000180221 -0.000141731 -0.000233950 14 8 -0.000079328 0.000141960 0.000296858 15 1 -0.000034543 -0.000035190 -0.000051027 16 6 0.000193672 0.000040988 -0.000254705 17 8 -0.000261597 0.000144077 0.000256689 18 8 -0.000093067 0.000213471 0.000325383 19 6 -0.000056638 0.000215342 0.000116463 20 1 0.000004693 -0.000061512 -0.000038452 21 1 0.000004491 -0.000032651 -0.000013957 22 1 0.000003229 -0.000016346 -0.000024520 23 6 -0.000651360 0.000604343 -0.001392630 24 6 0.000894349 -0.000942192 0.001501059 25 6 -0.000837478 -0.000146269 -0.000563127 26 6 -0.000157041 -0.000636224 0.000415433 27 6 0.000312732 0.001364683 0.000906046 28 1 -0.000089760 0.000170763 0.000129724 29 1 0.000419397 0.000226793 -0.000039077 30 1 0.000228519 -0.000206685 0.000187085 31 1 -0.000257042 -0.000264629 -0.000170624 32 1 -0.000086573 0.000256256 -0.000364346 33 8 0.000739278 0.000993381 0.000039338 34 8 -0.000251575 -0.000059892 -0.000139817 35 8 0.000779553 0.000154978 0.000236331 36 1 0.000369760 -0.000246019 0.000188375 37 8 0.000098447 0.000138815 -0.000312762 38 1 -0.000106555 0.000017156 -0.000098401 39 6 -0.001650184 -0.001758656 -0.002095398 40 8 0.000556097 -0.000027442 0.000765293 41 8 0.001025699 0.001379991 0.001020672 42 6 -0.000227060 0.000831976 0.000413982 43 6 0.001224130 0.000151616 -0.000462011 44 6 -0.000189031 0.000596976 -0.000106412 45 6 0.000328181 0.000118790 0.000248779 46 6 -0.001287247 -0.000402800 -0.000618251 47 1 0.000099499 -0.000567992 0.000351643 48 1 0.000050817 -0.000002977 -0.000081599 49 1 -0.000050219 -0.000073718 0.000003653 50 1 0.000223833 -0.000170181 0.000000572 51 1 0.000008414 0.000010020 0.000189005 52 8 -0.000540379 0.000043610 0.000191971 53 8 -0.000340720 -0.000712287 -0.000477719 54 8 0.000389837 -0.000317923 0.000096025 55 1 -0.000015193 0.000080730 -0.000047507 56 8 -0.000750222 -0.000420276 -0.000518186 57 1 0.000173924 -0.000105568 0.000070369 58 6 0.000480780 0.001987801 -0.000393821 59 8 -0.000467320 -0.000038482 0.000363116 60 8 -0.000664749 -0.001102330 -0.000269357 61 6 0.000215245 -0.000590504 -0.000081849 62 1 -0.000052084 -0.000035370 -0.000142522 63 1 0.000003768 0.000150235 -0.000021382 64 1 0.000035478 0.000140796 0.000010526 65 6 0.000549485 -0.000237571 0.000094333 66 6 0.000065271 -0.000145843 0.000166816 67 6 0.000012786 0.000275055 -0.000010798 68 6 0.000138536 -0.000008786 0.000033695 69 6 -0.000198497 0.000074329 0.000444816 70 1 -0.000039191 0.000093191 0.000079755 71 1 0.000030799 0.000033056 0.000067334 72 1 0.000056691 0.000104345 -0.000008429 73 1 -0.000022145 -0.000014835 -0.000033508 74 1 0.000034007 -0.000023936 -0.000091383 75 8 0.000033154 -0.000302173 0.000015119 76 8 -0.000006401 -0.000083825 -0.000103450 77 1 -0.000055414 0.000106998 0.000080347 78 8 0.000096462 -0.000098336 -0.000052400 79 1 -0.000065067 -0.000027499 -0.000039349 80 8 0.000252366 0.000106705 0.000261516 81 1 -0.000271959 -0.000149114 0.000059123 82 6 -0.000606970 0.001498645 -0.001762086 83 8 0.000052123 -0.000219361 0.000513916 84 8 0.000134152 -0.000717725 0.000561317 85 6 -0.000102066 -0.000261081 0.000200338 86 1 0.000029789 0.000059894 -0.000009586 87 1 -0.000084739 0.000121418 -0.000005165 88 1 -0.000049517 0.000060487 0.000080108 89 6 0.000125113 -0.000211607 -0.000324850 90 1 -0.000006886 0.000211848 0.000303541 91 1 -0.000252379 0.000069417 0.000222156 92 1 0.000029343 -0.000080383 0.000049701 93 19 0.000502819 -0.000338189 0.000462807 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095398 RMS 0.000480016 Leave Link 716 at Thu Oct 23 06:06:18 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002356489 RMS 0.000372827 Search for a local minimum. Step number 41 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37283D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 DE= -1.13D-05 DEPred=-2.36D-04 R= 4.80D-02 Trust test= 4.80D-02 RLast= 2.35D-01 DXMaxT set to 4.11D-01 ITU= -1 1 1 1 -1 1 0 1 0 0 0 1 1 0 1 -1 1 0 1 0 ITU= 1 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00126 0.00328 0.00361 0.00406 0.00410 Eigenvalues --- 0.00507 0.00528 0.00549 0.00698 0.00728 Eigenvalues --- 0.00798 0.00899 0.01080 0.01325 0.01348 Eigenvalues --- 0.01368 0.01374 0.01438 0.01502 0.01529 Eigenvalues --- 0.01558 0.01563 0.01579 0.01601 0.01654 Eigenvalues --- 0.01688 0.01703 0.01724 0.01761 0.01814 Eigenvalues --- 0.01910 0.01979 0.02068 0.02119 0.02301 Eigenvalues --- 0.02339 0.02449 0.02506 0.02589 0.02874 Eigenvalues --- 0.02907 0.02932 0.03084 0.03306 0.03407 Eigenvalues --- 0.03606 0.03747 0.03792 0.04009 0.04047 Eigenvalues --- 0.04372 0.04408 0.04498 0.04529 0.04680 Eigenvalues --- 0.04696 0.04699 0.04821 0.04869 0.04913 Eigenvalues --- 0.04940 0.05076 0.05123 0.05194 0.05299 Eigenvalues --- 0.05329 0.05383 0.05452 0.05526 0.05620 Eigenvalues --- 0.05776 0.05843 0.05941 0.06087 0.06281 Eigenvalues --- 0.06521 0.06567 0.06623 0.06664 0.06759 Eigenvalues --- 0.06856 0.06929 0.07059 0.07120 0.07147 Eigenvalues --- 0.07185 0.07351 0.07465 0.07542 0.07644 Eigenvalues --- 0.07775 0.07855 0.08056 0.08572 0.08851 Eigenvalues --- 0.09085 0.09194 0.09364 0.10084 0.10184 Eigenvalues --- 0.10289 0.10305 0.10353 0.10470 0.10701 Eigenvalues --- 0.10764 0.10823 0.10859 0.10934 0.11118 Eigenvalues --- 0.11688 0.11765 0.12585 0.12896 0.12979 Eigenvalues --- 0.13874 0.14407 0.14877 0.15028 0.15772 Eigenvalues --- 0.15867 0.15940 0.15943 0.15961 0.15983 Eigenvalues --- 0.15993 0.15997 0.15999 0.16000 0.16001 Eigenvalues --- 0.16003 0.16004 0.16008 0.16014 0.16019 Eigenvalues --- 0.16032 0.16055 0.16068 0.16127 0.16325 Eigenvalues --- 0.16640 0.16971 0.17165 0.17459 0.17636 Eigenvalues --- 0.17979 0.18122 0.18558 0.19062 0.19424 Eigenvalues --- 0.19650 0.19914 0.20111 0.20561 0.20796 Eigenvalues --- 0.21226 0.21447 0.21935 0.22779 0.23603 Eigenvalues --- 0.23803 0.24313 0.24572 0.24696 0.24868 Eigenvalues --- 0.24961 0.25026 0.25263 0.25355 0.25544 Eigenvalues --- 0.25601 0.25710 0.25840 0.26187 0.26334 Eigenvalues --- 0.26423 0.26535 0.26722 0.26954 0.27045 Eigenvalues --- 0.27568 0.28036 0.28499 0.28739 0.29208 Eigenvalues --- 0.29278 0.30140 0.30818 0.30937 0.31322 Eigenvalues --- 0.31380 0.31439 0.31482 0.31638 0.31691 Eigenvalues --- 0.31742 0.31762 0.31770 0.31794 0.31898 Eigenvalues --- 0.31930 0.31943 0.31953 0.32021 0.32160 Eigenvalues --- 0.32288 0.32958 0.33924 0.34008 0.34028 Eigenvalues --- 0.34058 0.34115 0.34174 0.34212 0.34233 Eigenvalues --- 0.34241 0.34254 0.34314 0.34371 0.34388 Eigenvalues --- 0.34440 0.36299 0.38221 0.39254 0.39306 Eigenvalues --- 0.39954 0.40282 0.40895 0.41194 0.41774 Eigenvalues --- 0.42078 0.42190 0.42606 0.43021 0.43175 Eigenvalues --- 0.43638 0.43929 0.43985 0.44072 0.44084 Eigenvalues --- 0.44595 0.44727 0.45527 0.45762 0.45784 Eigenvalues --- 0.45999 0.46072 0.46909 0.49710 0.50341 Eigenvalues --- 0.51797 0.52265 0.53723 0.54221 0.55434 Eigenvalues --- 0.55764 0.56433 0.57374 0.57627 0.57826 Eigenvalues --- 0.58040 0.58148 0.58260 0.58308 0.59441 Eigenvalues --- 0.70056 0.71052 0.77477 0.95227 0.96337 Eigenvalues --- 0.98005 1.07080 4.40716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.15838565D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.70D-04 SmlDif= 1.00D-05 RMS Error= 0.7510839533D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.49864 0.40194 0.09147 -0.06514 0.07309 Iteration 1 RMS(Cart)= 0.03258735 RMS(Int)= 0.00012653 Iteration 2 RMS(Cart)= 0.00060517 RMS(Int)= 0.00001448 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001448 ITry= 1 IFail=0 DXMaxC= 1.54D-01 DCOld= 1.00D+10 DXMaxT= 4.11D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53532 0.00013 -0.00003 0.00018 0.00016 2.53548 R2 2.58807 -0.00025 -0.00072 0.00055 -0.00017 2.58790 R3 2.82244 0.00046 0.00057 0.00039 0.00095 2.82339 R4 7.13544 0.00031 0.00431 -0.00519 -0.00089 7.13455 R5 2.88788 0.00010 0.00039 -0.00005 0.00034 2.88822 R6 2.07096 -0.00011 -0.00010 -0.00009 -0.00019 2.07078 R7 2.74167 0.00077 0.00048 0.00090 0.00137 2.74304 R8 2.62944 -0.00046 -0.00009 -0.00012 -0.00021 2.62923 R9 2.91929 -0.00039 -0.00085 -0.00020 -0.00106 2.91823 R10 2.06564 -0.00003 -0.00026 0.00030 0.00004 2.06567 R11 2.68198 -0.00047 0.00017 -0.00118 -0.00101 2.68097 R12 2.85362 0.00004 0.00049 -0.00084 -0.00034 2.85328 R13 2.07738 -0.00007 -0.00018 0.00012 -0.00006 2.07733 R14 2.69856 0.00003 -0.00037 0.00013 -0.00024 2.69832 R15 2.04934 -0.00003 -0.00013 0.00004 -0.00009 2.04925 R16 2.69869 -0.00003 0.00003 -0.00040 -0.00037 2.69832 R17 1.83842 -0.00015 -0.00023 -0.00010 -0.00032 1.83810 R18 1.83399 0.00000 0.00006 -0.00014 -0.00008 1.83391 R19 2.51254 0.00048 0.00056 -0.00080 -0.00024 2.51230 R20 2.30927 0.00015 0.00047 -0.00104 -0.00058 2.30869 R21 6.86567 -0.00005 -0.00594 -0.00200 -0.00792 6.85775 R22 2.73369 0.00009 0.00004 0.00020 0.00024 2.73392 R23 5.26687 0.00022 -0.01178 0.00216 -0.00964 5.25724 R24 2.05750 -0.00003 -0.00006 0.00000 -0.00005 2.05745 R25 2.06353 0.00001 0.00000 -0.00001 -0.00001 2.06352 R26 2.06396 0.00000 0.00008 -0.00010 -0.00001 2.06395 R27 2.91947 0.00003 -0.00078 0.00097 0.00019 2.91966 R28 2.06769 -0.00021 -0.00002 -0.00011 -0.00012 2.06756 R29 2.69641 0.00025 0.00013 0.00150 0.00164 2.69805 R30 2.87915 -0.00029 0.00002 -0.00072 -0.00070 2.87845 R31 2.90892 -0.00012 -0.00016 -0.00041 -0.00058 2.90835 R32 2.07217 -0.00027 -0.00034 -0.00011 -0.00045 2.07172 R33 2.68654 0.00060 0.00235 -0.00064 0.00171 2.68826 R34 2.69381 -0.00183 -0.00160 0.00050 -0.00110 2.69270 R35 2.94731 0.00050 -0.00013 0.00007 -0.00006 2.94725 R36 2.08031 -0.00014 -0.00008 -0.00013 -0.00020 2.08010 R37 2.67038 0.00033 0.00029 -0.00002 0.00027 2.67065 R38 2.91323 0.00103 0.00037 0.00149 0.00186 2.91509 R39 2.07626 -0.00009 -0.00018 0.00003 -0.00015 2.07611 R40 2.67446 -0.00033 0.00012 -0.00048 -0.00035 2.67410 R41 2.05953 0.00029 0.00009 0.00042 0.00051 2.06004 R42 2.71812 -0.00072 0.00099 -0.00114 -0.00016 2.71796 R43 1.85726 0.00045 0.00030 0.00004 0.00034 1.85761 R44 1.83314 -0.00002 0.00004 -0.00016 -0.00012 1.83302 R45 2.51048 -0.00109 -0.00029 -0.00071 -0.00100 2.50948 R46 2.30488 0.00149 0.00018 0.00054 0.00072 2.30560 R47 2.73482 -0.00004 -0.00046 0.00029 -0.00016 2.73465 R48 2.91176 -0.00020 0.00079 0.00034 0.00112 2.91288 R49 2.07083 -0.00055 -0.00072 -0.00035 -0.00107 2.06976 R50 2.69238 0.00025 -0.00059 0.00079 0.00019 2.69256 R51 2.90039 0.00007 -0.00048 -0.00043 -0.00091 2.89948 R52 2.91153 0.00040 -0.00128 0.00074 -0.00053 2.91100 R53 2.06062 0.00003 0.00023 0.00025 0.00048 2.06110 R54 2.71255 0.00099 0.00047 0.00150 0.00198 2.71452 R55 2.65755 -0.00056 -0.00119 -0.00091 -0.00210 2.65545 R56 2.89462 0.00057 0.00063 0.00077 0.00140 2.89602 R57 2.07209 0.00007 0.00000 0.00029 0.00029 2.07238 R58 2.68607 -0.00021 -0.00032 -0.00016 -0.00047 2.68560 R59 2.95188 0.00002 0.00004 0.00230 0.00234 2.95423 R60 2.06549 0.00000 -0.00031 0.00013 -0.00018 2.06531 R61 2.70275 0.00050 0.00123 -0.00100 0.00023 2.70298 R62 2.05396 -0.00022 -0.00021 0.00010 -0.00011 2.05385 R63 2.72434 0.00029 0.00056 -0.00047 0.00009 2.72443 R64 1.83880 0.00000 0.00016 -0.00020 -0.00004 1.83876 R65 1.83888 0.00002 0.00025 -0.00019 0.00006 1.83894 R66 2.50341 0.00026 0.00097 0.00074 0.00171 2.50512 R67 2.31372 -0.00027 -0.00041 -0.00036 -0.00078 2.31294 R68 2.74148 0.00027 -0.00011 0.00071 0.00060 2.74208 R69 2.05875 0.00012 0.00019 -0.00017 0.00001 2.05876 R70 2.05891 0.00004 -0.00017 0.00024 0.00007 2.05898 R71 2.06030 -0.00003 0.00004 -0.00006 -0.00002 2.06028 R72 2.89313 0.00010 0.00009 0.00007 0.00016 2.89329 R73 2.08184 0.00000 0.00002 0.00004 0.00006 2.08189 R74 2.70116 -0.00036 -0.00060 0.00015 -0.00045 2.70071 R75 2.90279 -0.00007 0.00045 -0.00040 0.00005 2.90284 R76 2.90920 -0.00005 0.00024 -0.00026 -0.00002 2.90918 R77 2.06805 0.00003 -0.00003 0.00013 0.00010 2.06815 R78 2.69130 -0.00005 -0.00018 -0.00020 -0.00038 2.69092 R79 2.67010 -0.00006 0.00010 -0.00007 0.00003 2.67013 R80 2.91832 0.00012 0.00016 0.00007 0.00023 2.91855 R81 2.06864 -0.00006 -0.00015 0.00011 -0.00004 2.06860 R82 2.66252 -0.00015 -0.00006 -0.00013 -0.00019 2.66233 R83 2.90718 0.00037 -0.00031 0.00049 0.00018 2.90736 R84 2.07144 0.00000 0.00003 0.00012 0.00014 2.07158 R85 2.67197 0.00016 -0.00004 0.00005 0.00001 2.67198 R86 2.06808 0.00001 -0.00009 0.00015 0.00006 2.06814 R87 1.83312 -0.00006 0.00006 -0.00020 -0.00014 1.83298 R88 1.83795 -0.00007 0.00005 -0.00017 -0.00012 1.83783 R89 1.83776 0.00014 0.00054 -0.00016 0.00038 1.83815 R90 2.53340 -0.00058 -0.00044 0.00000 -0.00044 2.53296 R91 2.29074 0.00028 0.00014 0.00003 0.00017 2.29091 R92 2.71759 -0.00014 0.00014 -0.00032 -0.00017 2.71741 R93 2.06114 0.00000 0.00001 0.00004 0.00004 2.06118 R94 2.06082 0.00013 0.00007 0.00011 0.00019 2.06101 R95 2.06679 0.00007 -0.00009 0.00005 -0.00003 2.06676 R96 2.06376 0.00010 0.00021 -0.00015 0.00006 2.06382 R97 2.06228 0.00001 -0.00001 0.00000 -0.00001 2.06226 R98 2.05779 -0.00004 -0.00009 0.00002 -0.00007 2.05773 A1 2.15194 0.00003 0.00147 0.00005 0.00151 2.15345 A2 2.20822 -0.00031 -0.00145 -0.00020 -0.00161 2.20660 A3 2.71381 0.00063 -0.00001 0.00046 0.00056 2.71438 A4 1.91936 0.00029 -0.00032 0.00052 0.00019 1.91954 A5 0.67395 0.00029 0.00421 0.00024 0.00444 0.67839 A6 1.91263 0.00056 0.00001 0.00050 0.00051 1.91315 A7 1.88424 0.00058 0.00168 0.00103 0.00271 1.88696 A8 2.07805 -0.00161 -0.00062 -0.00059 -0.00121 2.07684 A9 1.88626 -0.00063 -0.00012 -0.00121 -0.00134 1.88492 A10 1.92589 0.00051 -0.00102 -0.00061 -0.00162 1.92426 A11 1.76310 0.00062 0.00023 0.00083 0.00106 1.76417 A12 1.87943 -0.00001 0.00097 -0.00039 0.00060 1.88002 A13 1.92714 0.00013 -0.00052 -0.00048 -0.00101 1.92613 A14 1.94839 -0.00022 0.00011 0.00071 0.00082 1.94921 A15 1.87260 -0.00001 0.00092 -0.00024 0.00067 1.87327 A16 1.95730 0.00017 0.00004 -0.00087 -0.00084 1.95646 A17 1.87789 -0.00005 -0.00151 0.00123 -0.00027 1.87762 A18 1.93837 -0.00014 -0.00112 -0.00114 -0.00226 1.93611 A19 1.87035 -0.00014 -0.00050 -0.00013 -0.00064 1.86971 A20 1.84096 0.00033 0.00094 0.00030 0.00125 1.84221 A21 1.91020 0.00025 0.00060 -0.00032 0.00027 1.91047 A22 1.96442 -0.00034 -0.00035 0.00075 0.00040 1.96482 A23 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-2.92293 -0.00015 0.00975 0.00037 0.01013 -2.91280 D106 -0.86239 0.00044 0.01152 0.00118 0.01269 -0.84970 D107 -1.43048 -0.00031 0.00202 -0.00067 0.00135 -1.42913 D108 0.55949 0.00050 0.00257 0.00137 0.00394 0.56343 D109 2.68550 0.00000 0.00279 0.00000 0.00279 2.68829 D110 2.84064 -0.00029 0.00156 0.00082 0.00238 2.84302 D111 -1.45258 0.00051 0.00211 0.00286 0.00497 -1.44761 D112 0.67343 0.00001 0.00233 0.00149 0.00382 0.67726 D113 0.73992 -0.00020 0.00182 0.00115 0.00298 0.74290 D114 2.72989 0.00061 0.00237 0.00319 0.00557 2.73546 D115 -1.42728 0.00011 0.00259 0.00182 0.00442 -1.42287 D116 -1.30909 -0.00015 -0.00660 -0.00075 -0.00734 -1.31643 D117 2.82682 0.00005 -0.00634 -0.00223 -0.00857 2.81825 D118 0.77381 -0.00016 -0.00667 -0.00236 -0.00903 0.76478 D119 2.39866 -0.00089 0.00021 -0.01191 -0.01174 2.38693 D120 -1.78735 -0.00044 -0.00074 -0.01055 -0.01125 -1.79860 D121 0.34897 -0.00040 0.00164 -0.01183 -0.01019 0.33878 D122 3.01409 0.00011 0.00009 0.00619 0.00629 3.02037 D123 -0.07186 -0.00049 -0.00256 -0.00551 -0.00808 -0.07994 D124 -1.23164 0.00024 -0.00678 0.00485 -0.00192 -1.23357 D125 0.89511 -0.00020 -0.00843 0.00469 -0.00374 0.89137 D126 2.98233 0.00004 -0.00700 0.00453 -0.00247 2.97986 D127 -2.77235 0.00001 -0.01148 0.00029 -0.01118 -2.78353 D128 1.42042 -0.00015 -0.01051 -0.00152 -0.01202 1.40840 D129 -0.70905 -0.00010 -0.01226 -0.00031 -0.01257 -0.72161 D130 1.39827 0.00019 -0.01410 0.00197 -0.01213 1.38614 D131 -0.69215 0.00002 -0.01312 0.00016 -0.01297 -0.70512 D132 -2.82161 0.00008 -0.01488 0.00138 -0.01352 -2.83513 D133 -0.77611 -0.00006 -0.00974 0.00157 -0.00817 -0.78428 D134 -2.86653 -0.00022 -0.00877 -0.00024 -0.00901 -2.87554 D135 1.28719 -0.00017 -0.01052 0.00097 -0.00955 1.27764 D136 1.17322 -0.00010 -0.00711 0.00269 -0.00437 1.16885 D137 -0.91564 -0.00014 -0.01019 0.00359 -0.00658 -0.92222 D138 -2.99003 -0.00082 -0.01194 0.00324 -0.00868 -2.99872 D139 2.03567 -0.00028 -0.01814 0.00090 -0.01723 2.01844 D140 -1.11482 0.00059 -0.00962 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-0.45643 0.00028 0.00103 -0.00050 0.00053 -0.45590 D159 1.57156 0.00037 0.00024 -0.00106 -0.00086 1.57071 D160 0.97817 -0.00002 -0.01047 -0.00254 -0.01298 0.96519 D161 3.07153 -0.00007 -0.00962 -0.00448 -0.01407 3.05745 D162 -1.18770 -0.00015 -0.01198 -0.00573 -0.01769 -1.20540 D163 3.04396 0.00003 -0.00971 -0.00323 -0.01292 3.03104 D164 -1.14587 -0.00002 -0.00886 -0.00517 -0.01401 -1.15989 D165 0.87808 -0.00010 -0.01123 -0.00641 -0.01764 0.86045 D166 -1.14177 0.00001 -0.01020 -0.00432 -0.01451 -1.15628 D167 0.95158 -0.00004 -0.00935 -0.00626 -0.01560 0.93598 D168 2.97554 -0.00012 -0.01171 -0.00751 -0.01923 2.95632 D169 0.85808 -0.00007 -0.00104 0.00023 -0.00085 0.85723 D170 2.97426 0.00006 0.00125 0.00168 0.00296 2.97722 D171 -1.23399 0.00003 -0.00046 0.00173 0.00128 -1.23271 D172 -2.37476 0.00019 0.02384 -0.00213 0.02171 -2.35305 D173 -0.33184 0.00002 0.02082 -0.00019 0.02064 -0.31120 D174 1.77890 -0.00011 0.02176 -0.00091 0.02086 1.79977 D175 1.83252 0.00019 0.02435 -0.00086 0.02348 1.85600 D176 -2.40775 0.00002 0.02132 0.00108 0.02241 -2.38534 D177 -0.29701 -0.00011 0.02226 0.00036 0.02263 -0.27437 D178 -0.21915 0.00052 0.02680 -0.00026 0.02655 -0.19260 D179 1.82377 0.00035 0.02378 0.00169 0.02548 1.84925 D180 -2.34867 0.00023 0.02472 0.00097 0.02571 -2.32297 D181 1.71668 -0.00019 -0.01183 0.00538 -0.00642 1.71026 D182 -0.44801 -0.00014 -0.01550 0.00308 -0.01246 -0.46047 D183 -2.52966 -0.00001 -0.01437 0.00428 -0.01009 -2.53975 D184 2.15301 -0.00005 0.01035 0.00011 0.01046 2.16347 D185 -2.03818 -0.00018 0.01177 -0.00026 0.01151 -2.02667 D186 0.04673 0.00019 0.01240 0.00030 0.01271 0.05943 D187 -0.12351 0.00031 0.00951 -0.00408 0.00543 -0.11807 D188 3.02713 -0.00057 0.00086 -0.00407 -0.00322 3.02392 D189 -0.89686 0.00000 -0.00697 0.00249 -0.00447 -0.90134 D190 1.25102 -0.00002 -0.00675 0.00222 -0.00453 1.24649 D191 -2.96261 -0.00012 -0.00706 0.00176 -0.00530 -2.96790 D192 -3.13742 0.00028 0.00318 0.00222 0.00540 -3.13202 D193 1.08404 -0.00015 0.00206 0.00149 0.00355 1.08759 D194 -1.03513 -0.00007 0.00107 0.00168 0.00274 -1.03239 D195 1.05636 0.00030 0.00288 0.00189 0.00477 1.06113 D196 -1.00537 -0.00012 0.00176 0.00116 0.00292 -1.00245 D197 -3.12454 -0.00004 0.00077 0.00135 0.00211 -3.12242 D198 -1.06856 0.00046 0.00268 0.00282 0.00550 -1.06307 D199 -3.13029 0.00003 0.00156 0.00208 0.00364 -3.12664 D200 1.03373 0.00011 0.00057 0.00227 0.00284 1.03657 D201 1.05983 0.00010 -0.00129 -0.00011 -0.00140 1.05843 D202 -1.00958 0.00011 -0.00169 -0.00044 -0.00213 -1.01171 D203 -3.07128 0.00015 -0.00178 -0.00095 -0.00273 -3.07401 D204 3.02845 0.00034 0.00762 -0.00208 0.00554 3.03399 D205 -0.13429 -0.00042 -0.00681 -0.00579 -0.01260 -0.14689 D206 -1.18946 0.00040 0.00741 -0.00180 0.00561 -1.18385 D207 1.93099 -0.00036 -0.00702 -0.00551 -0.01254 1.91845 D208 0.88913 0.00022 0.00768 -0.00160 0.00608 0.89521 D209 -2.27361 -0.00055 -0.00675 -0.00532 -0.01207 -2.28568 D210 2.95453 0.00002 0.00002 0.00092 0.00094 2.95547 D211 0.89552 -0.00002 -0.00050 0.00060 0.00010 0.89561 D212 -1.12214 -0.00002 -0.00042 0.00018 -0.00024 -1.12238 D213 0.92495 0.00001 -0.00002 0.00117 0.00114 0.92610 D214 -1.13406 -0.00003 -0.00055 0.00084 0.00030 -1.13376 D215 3.13147 -0.00003 -0.00046 0.00042 -0.00003 3.13143 D216 -1.21911 -0.00001 -0.00031 0.00146 0.00115 -1.21796 D217 3.00507 -0.00005 -0.00083 0.00113 0.00030 3.00537 D218 0.98741 -0.00005 -0.00074 0.00071 -0.00003 0.98738 D219 -1.02442 0.00002 -0.00025 -0.00090 -0.00115 -1.02557 D220 -3.11432 -0.00003 -0.00023 -0.00091 -0.00114 -3.11547 D221 1.06356 -0.00002 -0.00017 -0.00086 -0.00103 1.06253 D222 -2.81523 0.00012 0.00109 0.00324 0.00433 -2.81090 D223 -0.71449 0.00009 0.00068 0.00387 0.00455 -0.70994 D224 1.32259 0.00002 0.00057 0.00366 0.00422 1.32682 D225 -0.88196 0.00005 0.00143 -0.00107 0.00036 -0.88160 D226 1.19358 0.00000 0.00098 -0.00192 -0.00094 1.19264 D227 -3.04094 -0.00018 0.00028 -0.00182 -0.00154 -3.04247 D228 1.17106 0.00010 0.00181 -0.00066 0.00115 1.17221 D229 -3.03658 0.00005 0.00136 -0.00151 -0.00015 -3.03673 D230 -0.98792 -0.00013 0.00067 -0.00141 -0.00074 -0.98866 D231 -3.05917 0.00012 0.00209 -0.00051 0.00158 -3.05759 D232 -0.98363 0.00006 0.00164 -0.00136 0.00028 -0.98335 D233 1.06504 -0.00011 0.00094 -0.00126 -0.00031 1.06472 D234 -0.92029 0.00000 0.00125 -0.00021 0.00104 -0.91926 D235 1.25853 -0.00004 0.00075 -0.00118 -0.00043 1.25810 D236 -2.95252 -0.00002 0.00124 -0.00087 0.00036 -2.95216 D237 -1.15225 0.00033 -0.00118 0.00058 -0.00059 -1.15284 D238 0.92749 -0.00009 -0.00175 -0.00011 -0.00187 0.92562 D239 3.04837 -0.00006 -0.00125 0.00003 -0.00122 3.04714 D240 3.05337 0.00039 -0.00045 0.00137 0.00092 3.05429 D241 -1.15008 -0.00003 -0.00103 0.00067 -0.00035 -1.15043 D242 0.97080 0.00000 -0.00052 0.00082 0.00029 0.97109 D243 1.02424 0.00045 -0.00007 0.00122 0.00115 1.02539 D244 3.10398 0.00003 -0.00065 0.00052 -0.00013 3.10385 D245 -1.05833 0.00006 -0.00015 0.00066 0.00052 -1.05781 D246 1.36275 0.00015 -0.00304 0.00772 0.00468 1.36743 D247 -0.78800 0.00008 -0.00392 0.00682 0.00290 -0.78510 D248 -2.84404 0.00005 -0.00378 0.00729 0.00351 -2.84052 D249 0.09684 -0.00036 -0.00118 -0.00461 -0.00579 0.09106 D250 -3.02409 0.00039 0.01294 -0.00097 0.01197 -3.01212 D251 2.78057 0.00004 -0.00472 0.00118 -0.00354 2.77703 D252 -1.42677 0.00008 -0.00478 0.00121 -0.00357 -1.43034 D253 0.71544 -0.00009 -0.00511 0.00093 -0.00418 0.71126 Item Value Threshold Converged? Maximum Force 0.002356 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.154091 0.001800 NO RMS Displacement 0.032534 0.001200 NO Predicted change in Energy=-1.475859D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:06:19 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.440931 1.103670 0.931161 2 6 0 -5.468446 -0.729191 -0.277709 3 6 0 -6.508102 -0.474685 -1.368711 4 6 0 -7.851437 -0.162206 -0.674053 5 6 0 -7.661672 0.835556 0.443189 6 1 0 -6.654862 -1.374644 -1.971554 7 1 0 -8.518670 0.264222 -1.436525 8 1 0 -8.518489 1.358991 0.852876 9 1 0 -5.835592 -1.501703 0.407291 10 8 0 -5.298993 0.497711 0.479265 11 8 0 -4.154588 -0.998630 -0.647815 12 8 0 -6.105108 0.566453 -2.244129 13 1 0 -5.685057 1.265896 -1.714558 14 8 0 -8.343269 -1.419335 -0.208652 15 1 0 -9.182126 -1.277188 0.258161 16 6 0 -6.097357 2.159224 1.931169 17 8 0 -7.168827 2.678990 2.522131 18 8 0 -4.946303 2.505306 2.149953 19 6 0 -6.923037 3.734798 3.480194 20 1 0 -7.907065 4.019381 3.849092 21 1 0 -6.295279 3.363783 4.293005 22 1 0 -6.432016 4.578814 2.990878 23 6 0 -2.580947 -0.459569 -2.339862 24 6 0 -1.383948 -1.536811 -0.536836 25 6 0 -1.651667 -2.796086 -1.380145 26 6 0 -3.135642 -2.832181 -1.858606 27 6 0 -3.732171 -1.412370 -1.947524 28 1 0 -2.050807 -0.869598 -3.204675 29 1 0 -1.486968 -3.664215 -0.723745 30 1 0 -3.105773 -3.247529 -2.875261 31 1 0 -4.544609 -1.368746 -2.673072 32 1 0 -1.991136 -1.597609 0.373942 33 8 0 -1.701226 -0.331539 -1.222649 34 8 0 -0.041610 -1.468231 -0.063744 35 8 0 -0.831875 -2.846784 -2.530206 36 1 0 0.088359 -3.036963 -2.241596 37 8 0 -3.985617 -3.578973 -1.008736 38 1 0 -3.817755 -4.521901 -1.162332 39 6 0 -3.108133 0.926496 -2.687808 40 8 0 -3.362354 0.995724 -3.989368 41 8 0 -3.311881 1.824651 -1.887570 42 6 0 1.699180 0.067833 0.445855 43 6 0 3.757346 -1.135396 0.083000 44 6 0 3.348318 -1.042882 -1.399253 45 6 0 1.886187 -1.454631 -1.602263 46 6 0 0.925460 -0.614329 -0.699581 47 1 0 2.173195 0.972455 0.050154 48 1 0 3.998189 -1.725662 -1.959727 49 1 0 1.637548 -1.284278 -2.652799 50 1 0 0.419416 0.149350 -1.284349 51 1 0 4.052610 -2.153918 0.338017 52 8 0 2.680892 -0.816516 0.979098 53 8 0 4.830115 -0.247924 0.273164 54 8 0 3.455033 0.287521 -1.887440 55 1 0 4.336702 0.602584 -1.622523 56 8 0 1.726689 -2.857137 -1.371063 57 1 0 1.398272 -2.958069 -0.460610 58 6 0 0.678445 0.541552 1.488869 59 8 0 0.591697 0.091119 2.732629 60 8 0 -0.111255 1.404479 1.128597 61 6 0 1.328567 -1.012177 3.320251 62 1 0 1.240274 -1.903609 2.700208 63 1 0 2.375631 -0.747802 3.464892 64 1 0 0.840782 -1.168727 4.282650 65 6 0 7.209538 -0.608811 0.550756 66 6 0 7.571612 1.695200 1.037104 67 6 0 6.245410 1.820078 1.808835 68 6 0 5.807299 0.445934 2.361154 69 6 0 5.841046 -0.604234 1.237311 70 1 0 7.961716 -0.892908 1.303909 71 1 0 5.482263 2.164512 1.103680 72 1 0 6.507989 0.140964 3.147129 73 1 0 5.624302 -1.595396 1.647626 74 1 0 7.784209 2.618958 0.490088 75 8 0 7.515463 0.687486 0.032582 76 8 0 8.571152 1.428741 1.999604 77 1 0 9.439349 1.636241 1.620104 78 8 0 6.345222 2.815978 2.800329 79 1 0 7.134274 2.605781 3.328574 80 8 0 4.530415 0.489821 2.966871 81 1 0 3.882269 0.483006 2.241601 82 6 0 7.268510 -1.633787 -0.591871 83 8 0 8.350683 -1.684726 -1.381139 84 8 0 6.370795 -2.428445 -0.771583 85 6 0 9.539442 -0.903097 -1.172009 86 1 0 10.323003 -1.432811 -1.715261 87 1 0 9.410584 0.101904 -1.575574 88 1 0 9.807193 -0.847914 -0.113047 89 6 0 -4.016486 2.191561 -4.475399 90 1 0 -5.052811 2.198190 -4.130833 91 1 0 -3.488582 3.080080 -4.124977 92 1 0 -3.975941 2.117798 -5.561042 93 19 0 -2.707313 1.633226 0.747819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1042652 0.0227394 0.0206505 Leave Link 202 at Thu Oct 23 06:06:19 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8757.5716501176 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:06:19 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.88D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 767 769 773 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:06:22 2014, MaxMem= 1048576000 cpu: 22.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:06:22 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.002505 0.000055 -0.000690 Rot= 1.000000 0.000110 -0.000145 -0.000106 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87322614091 Leave Link 401 at Thu Oct 23 06:06:39 2014, MaxMem= 1048576000 cpu: 140.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09028980903 DIIS: error= 5.40D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09028980903 IErMin= 1 ErrMin= 5.40D-04 ErrMax= 5.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-03 BMatP= 1.94D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.40D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.906 Goal= None Shift= 0.000 RMSDP=8.56D-05 MaxDP=5.64D-03 OVMax= 5.75D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.56D-05 CP: 1.00D+00 E= -3496.09375968405 Delta-E= -0.003469875019 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09375968405 IErMin= 2 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-05 BMatP= 1.94D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.504D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.504D-01 0.105D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=1.29D-03 DE=-3.47D-03 OVMax= 1.24D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.67D-05 CP: 1.00D+00 1.06D+00 E= -3496.09375181562 Delta-E= 0.000007868432 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09375968405 IErMin= 2 ErrMin= 1.03D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-05 BMatP= 4.23D-05 IDIUse=3 WtCom= 4.76D-01 WtEn= 5.24D-01 Coeff-Com: -0.467D-01 0.642D+00 0.405D+00 Coeff-En: 0.000D+00 0.545D+00 0.455D+00 Coeff: -0.222D-01 0.591D+00 0.431D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=1.01D-03 DE= 7.87D-06 OVMax= 1.12D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.78D-06 CP: 1.00D+00 1.08D+00 4.17D-01 E= -3496.09380798272 Delta-E= -0.000056167099 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09380798272 IErMin= 4 ErrMin= 3.73D-05 ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-06 BMatP= 4.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.178D+00 0.241D+00 0.597D+00 Coeff: -0.154D-01 0.178D+00 0.241D+00 0.597D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=3.28D-04 DE=-5.62D-05 OVMax= 5.11D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 1.00D+00 1.08D+00 4.88D-01 6.82D-01 E= -3496.09381156739 Delta-E= -0.000003584670 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09381156739 IErMin= 5 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-07 BMatP= 5.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-02 0.560D-01 0.122D+00 0.404D+00 0.424D+00 Coeff: -0.568D-02 0.560D-01 0.122D+00 0.404D+00 0.424D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.23D-04 DE=-3.58D-06 OVMax= 2.14D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.24D-07 CP: 1.00D+00 1.08D+00 5.01D-01 7.63D-01 5.93D-01 E= -3496.09381232462 Delta-E= -0.000000757229 Rises=F Damp=F DIIS: error= 2.86D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09381232462 IErMin= 6 ErrMin= 2.86D-06 ErrMax= 2.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-08 BMatP= 9.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-03 0.117D-02 0.258D-01 0.114D+00 0.192D+00 0.667D+00 Coeff: -0.576D-03 0.117D-02 0.258D-01 0.114D+00 0.192D+00 0.667D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=2.68D-05 DE=-7.57D-07 OVMax= 3.08D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 1.08D+00 5.05D-01 7.74D-01 6.27D-01 CP: 7.66D-01 E= -3496.09381234543 Delta-E= -0.000000020817 Rises=F Damp=F DIIS: error= 9.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09381234543 IErMin= 7 ErrMin= 9.42D-07 ErrMax= 9.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-09 BMatP= 3.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-03-0.540D-02 0.185D-02 0.230D-01 0.644D-01 0.372D+00 Coeff-Com: 0.544D+00 Coeff: 0.252D-03-0.540D-02 0.185D-02 0.230D-01 0.644D-01 0.372D+00 Coeff: 0.544D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=9.13D-08 MaxDP=8.44D-06 DE=-2.08D-08 OVMax= 1.17D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.68D-08 CP: 1.00D+00 1.08D+00 5.05D-01 7.77D-01 6.34D-01 CP: 8.20D-01 6.96D-01 E= -3496.09381235004 Delta-E= -0.000000004604 Rises=F Damp=F DIIS: error= 4.40D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09381235004 IErMin= 8 ErrMin= 4.40D-07 ErrMax= 4.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-10 BMatP= 5.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.309D-02-0.199D-02-0.616D-03 0.125D-01 0.123D+00 Coeff-Com: 0.294D+00 0.576D+00 Coeff: 0.199D-03-0.309D-02-0.199D-02-0.616D-03 0.125D-01 0.123D+00 Coeff: 0.294D+00 0.576D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=3.43D-08 MaxDP=3.17D-06 DE=-4.60D-09 OVMax= 5.61D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.52D-08 CP: 1.00D+00 1.08D+00 5.05D-01 7.77D-01 6.38D-01 CP: 8.34D-01 7.47D-01 7.39D-01 E= -3496.09381235029 Delta-E= -0.000000000251 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09381235029 IErMin= 9 ErrMin= 2.33D-07 ErrMax= 2.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-11 BMatP= 5.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.788D-04-0.102D-02-0.133D-02-0.323D-02-0.113D-02 0.216D-01 Coeff-Com: 0.971D-01 0.335D+00 0.553D+00 Coeff: 0.788D-04-0.102D-02-0.133D-02-0.323D-02-0.113D-02 0.216D-01 Coeff: 0.971D-01 0.335D+00 0.553D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=1.80D-06 DE=-2.51D-10 OVMax= 3.20D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 1.08D+00 5.05D-01 7.78D-01 6.39D-01 CP: 8.38D-01 7.65D-01 7.99D-01 7.63D-01 E= -3496.09381235068 Delta-E= -0.000000000393 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09381235068 IErMin=10 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-11 BMatP= 9.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-04-0.689D-04-0.472D-03-0.194D-02-0.292D-02-0.806D-02 Coeff-Com: 0.889D-02 0.110D+00 0.360D+00 0.535D+00 Coeff: 0.134D-04-0.689D-04-0.472D-03-0.194D-02-0.292D-02-0.806D-02 Coeff: 0.889D-02 0.110D+00 0.360D+00 0.535D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=5.84D-09 MaxDP=6.64D-07 DE=-3.93D-10 OVMax= 1.29D-06 SCF Done: E(RB3LYP) = -3496.09381235 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0075 KE= 3.470120152094D+03 PE=-2.568871727616D+04 EE= 9.964931661600D+03 Leave Link 502 at Thu Oct 23 06:10:44 2014, MaxMem= 1048576000 cpu: 1949.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:10:45 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:10:45 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:11:57 2014, MaxMem= 1048576000 cpu: 573.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.76876306D+00 8.72764998D-01 3.90111324D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111674 0.000067925 -0.000963247 2 6 0.000047292 0.000716295 -0.000107359 3 6 -0.000165861 0.000002383 -0.000247210 4 6 -0.000098683 -0.000212715 -0.000247194 5 6 0.000102974 -0.000232078 0.000482955 6 1 0.000082998 0.000003232 0.000073287 7 1 0.000104018 0.000020763 0.000005943 8 1 0.000000319 -0.000008437 -0.000015526 9 1 0.000204206 0.000045656 0.000045369 10 8 -0.000203341 0.000325822 0.000630777 11 8 -0.000271766 -0.001490077 -0.000103422 12 8 -0.000020203 -0.000056685 0.000266912 13 1 0.000132869 -0.000073763 -0.000078096 14 8 -0.000042371 0.000116830 0.000144035 15 1 -0.000064731 -0.000035768 -0.000032898 16 6 -0.000129925 -0.000239903 -0.000196751 17 8 -0.000444285 0.000138009 0.000249732 18 8 0.000344346 0.000287145 0.000277589 19 6 -0.000066325 0.000117313 0.000041550 20 1 0.000009331 -0.000024308 -0.000015916 21 1 0.000001076 -0.000012110 -0.000009676 22 1 0.000004440 -0.000008471 -0.000011180 23 6 -0.000714670 0.000108802 -0.000335164 24 6 0.000426119 -0.000330243 0.000633358 25 6 -0.000521029 -0.000103517 -0.000348041 26 6 -0.000112369 -0.000261993 0.000261788 27 6 0.000434935 0.000992514 0.000321211 28 1 -0.000012639 0.000095739 0.000021125 29 1 0.000155799 0.000093283 0.000002711 30 1 0.000104369 -0.000035632 0.000055571 31 1 -0.000037650 -0.000223017 -0.000088663 32 1 -0.000048974 0.000134506 -0.000183681 33 8 0.000143891 0.000556152 -0.000059427 34 8 -0.000132830 -0.000158059 -0.000001628 35 8 0.000030904 0.000194877 0.000100228 36 1 0.000354846 -0.000243403 -0.000085517 37 8 0.000076794 0.000132789 -0.000139161 38 1 -0.000064361 -0.000023477 -0.000047374 39 6 -0.000109288 -0.000632477 -0.001452810 40 8 0.000128855 -0.000019691 0.000489958 41 8 0.000143073 0.000549487 0.000530465 42 6 0.000016414 0.000347104 -0.000097463 43 6 0.000762050 0.000284423 -0.000336314 44 6 -0.000081150 0.000357836 -0.000122304 45 6 0.000307533 0.000299782 -0.000046908 46 6 -0.000515409 -0.000182883 -0.000306177 47 1 0.000108588 -0.000179126 0.000146100 48 1 -0.000085903 -0.000063942 -0.000002197 49 1 0.000012104 0.000024492 -0.000009703 50 1 0.000174230 -0.000171702 0.000020553 51 1 -0.000006657 0.000035021 0.000125019 52 8 -0.000347033 -0.000070934 -0.000078830 53 8 -0.000159114 -0.000379906 -0.000231651 54 8 -0.000085008 -0.000208332 0.000191244 55 1 -0.000031856 0.000031771 0.000021543 56 8 -0.000487750 -0.000242777 -0.000014806 57 1 0.000189438 -0.000054006 0.000203959 58 6 0.000763489 0.000987232 0.000092060 59 8 -0.000336834 0.000119939 -0.000107045 60 8 0.000147567 -0.000667749 -0.000014441 61 6 0.000197699 -0.000452800 0.000257212 62 1 -0.000083725 0.000003922 -0.000046140 63 1 -0.000138582 0.000018087 0.000077766 64 1 -0.000013883 0.000068314 0.000010074 65 6 0.000062618 0.000113325 -0.000144021 66 6 0.000056842 -0.000036382 0.000031283 67 6 -0.000030761 0.000114990 -0.000008380 68 6 0.000154769 -0.000020964 -0.000037547 69 6 -0.000127868 0.000077272 0.000297859 70 1 -0.000036227 -0.000001941 -0.000038444 71 1 0.000029963 -0.000000354 0.000029613 72 1 0.000022564 0.000073102 -0.000003466 73 1 0.000036061 0.000002346 -0.000015242 74 1 0.000022624 -0.000027697 -0.000030828 75 8 0.000031124 -0.000172957 -0.000027717 76 8 -0.000027904 -0.000056748 -0.000029853 77 1 -0.000006478 0.000093082 0.000043127 78 8 0.000045226 -0.000032197 -0.000016323 79 1 -0.000013708 -0.000022524 0.000011094 80 8 0.000196016 0.000102970 0.000185069 81 1 -0.000149499 -0.000117975 0.000026574 82 6 0.000284775 -0.000143535 -0.000099212 83 8 -0.000066315 0.000052367 0.000116132 84 8 -0.000183741 -0.000061802 -0.000007315 85 6 -0.000119978 -0.000034045 0.000057307 86 1 0.000009854 0.000063374 -0.000007716 87 1 -0.000018714 0.000089520 0.000004149 88 1 -0.000020641 0.000019565 0.000024755 89 6 0.000065710 -0.000132710 -0.000236095 90 1 0.000007369 0.000109482 0.000121358 91 1 -0.000113974 0.000037484 0.000126300 92 1 -0.000001121 -0.000036408 0.000042468 93 19 -0.000298622 -0.000228102 -0.000011105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001490077 RMS 0.000261697 Leave Link 716 at Thu Oct 23 06:11:57 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002488907 RMS 0.000292803 Search for a local minimum. Step number 42 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29280D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 DE= -1.66D-04 DEPred=-1.48D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 6.9095D-01 4.2796D-01 Trust test= 1.13D+00 RLast= 1.43D-01 DXMaxT set to 4.28D-01 ITU= 1 -1 1 1 1 -1 1 0 1 0 0 0 1 1 0 1 -1 1 0 1 ITU= 0 1 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00145 0.00331 0.00379 0.00405 0.00424 Eigenvalues --- 0.00510 0.00529 0.00595 0.00695 0.00721 Eigenvalues --- 0.00837 0.00936 0.01053 0.01286 0.01336 Eigenvalues --- 0.01366 0.01374 0.01445 0.01501 0.01529 Eigenvalues --- 0.01555 0.01563 0.01576 0.01603 0.01621 Eigenvalues --- 0.01682 0.01707 0.01723 0.01774 0.01796 Eigenvalues --- 0.01890 0.01980 0.02075 0.02118 0.02285 Eigenvalues --- 0.02333 0.02430 0.02470 0.02580 0.02862 Eigenvalues --- 0.02892 0.02996 0.03052 0.03286 0.03399 Eigenvalues --- 0.03625 0.03717 0.03783 0.03995 0.04118 Eigenvalues --- 0.04358 0.04380 0.04524 0.04569 0.04651 Eigenvalues --- 0.04683 0.04695 0.04823 0.04869 0.04901 Eigenvalues --- 0.04942 0.05095 0.05136 0.05241 0.05290 Eigenvalues --- 0.05323 0.05411 0.05432 0.05503 0.05616 Eigenvalues --- 0.05780 0.05814 0.05895 0.06047 0.06276 Eigenvalues --- 0.06519 0.06565 0.06618 0.06664 0.06765 Eigenvalues --- 0.06821 0.06938 0.07054 0.07097 0.07154 Eigenvalues --- 0.07193 0.07341 0.07478 0.07518 0.07695 Eigenvalues --- 0.07764 0.07807 0.08070 0.08560 0.08842 Eigenvalues --- 0.09095 0.09195 0.09370 0.10047 0.10186 Eigenvalues --- 0.10294 0.10308 0.10374 0.10476 0.10714 Eigenvalues --- 0.10767 0.10822 0.10859 0.10937 0.11145 Eigenvalues --- 0.11627 0.11774 0.12613 0.12792 0.12995 Eigenvalues --- 0.13866 0.14533 0.14905 0.15233 0.15772 Eigenvalues --- 0.15874 0.15939 0.15948 0.15967 0.15985 Eigenvalues --- 0.15994 0.15996 0.15998 0.16000 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16014 0.16018 Eigenvalues --- 0.16030 0.16049 0.16079 0.16122 0.16239 Eigenvalues --- 0.16678 0.16978 0.17208 0.17357 0.17709 Eigenvalues --- 0.17984 0.18117 0.18548 0.19026 0.19444 Eigenvalues --- 0.19684 0.20029 0.20174 0.20492 0.20795 Eigenvalues --- 0.21158 0.21591 0.21935 0.22716 0.23593 Eigenvalues --- 0.23830 0.24380 0.24535 0.24634 0.24880 Eigenvalues --- 0.24975 0.25045 0.25231 0.25346 0.25518 Eigenvalues --- 0.25649 0.25832 0.26035 0.26217 0.26394 Eigenvalues --- 0.26533 0.26613 0.26754 0.26873 0.27458 Eigenvalues --- 0.27558 0.28278 0.28449 0.28989 0.29151 Eigenvalues --- 0.29376 0.30157 0.30911 0.31022 0.31339 Eigenvalues --- 0.31396 0.31450 0.31528 0.31653 0.31674 Eigenvalues --- 0.31740 0.31761 0.31785 0.31803 0.31903 Eigenvalues --- 0.31930 0.31949 0.31953 0.32027 0.32161 Eigenvalues --- 0.32292 0.32979 0.33983 0.33996 0.34027 Eigenvalues --- 0.34059 0.34101 0.34171 0.34210 0.34233 Eigenvalues --- 0.34248 0.34254 0.34316 0.34381 0.34393 Eigenvalues --- 0.35062 0.35840 0.37993 0.38670 0.39374 Eigenvalues --- 0.39871 0.40198 0.40877 0.41191 0.41597 Eigenvalues --- 0.41867 0.42351 0.42965 0.43050 0.43166 Eigenvalues --- 0.43587 0.43934 0.43991 0.44069 0.44076 Eigenvalues --- 0.44460 0.45437 0.45657 0.45785 0.45838 Eigenvalues --- 0.46044 0.46370 0.47010 0.48845 0.50465 Eigenvalues --- 0.52112 0.52302 0.53807 0.54218 0.55217 Eigenvalues --- 0.55548 0.56442 0.57370 0.57617 0.57831 Eigenvalues --- 0.58001 0.58099 0.58217 0.58287 0.58731 Eigenvalues --- 0.69540 0.71867 0.77018 0.94527 0.96220 Eigenvalues --- 0.98166 1.07740 4.62325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-4.18665664D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.63D-04 SmlDif= 1.00D-05 RMS Error= 0.4473811101D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.24841 -0.08137 -0.10173 -0.22471 0.15939 Iteration 1 RMS(Cart)= 0.02368777 RMS(Int)= 0.00008246 Iteration 2 RMS(Cart)= 0.00025108 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000332 ITry= 1 IFail=0 DXMaxC= 1.38D-01 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53548 -0.00029 0.00004 -0.00026 -0.00022 2.53526 R2 2.58790 0.00031 0.00014 0.00009 0.00023 2.58813 R3 2.82339 0.00018 0.00012 0.00028 0.00040 2.82379 R4 7.13455 -0.00050 -0.00165 -0.00136 -0.00301 7.13154 R5 2.88822 0.00008 0.00005 -0.00016 -0.00011 2.88811 R6 2.07078 -0.00007 -0.00008 -0.00008 -0.00016 2.07062 R7 2.74304 0.00057 0.00027 0.00064 0.00091 2.74395 R8 2.62923 0.00058 0.00009 -0.00025 -0.00016 2.62907 R9 2.91823 -0.00006 -0.00017 0.00008 -0.00008 2.91815 R10 2.06567 -0.00005 0.00002 0.00003 0.00005 2.06573 R11 2.68097 -0.00018 -0.00032 -0.00055 -0.00087 2.68010 R12 2.85328 -0.00021 -0.00021 -0.00013 -0.00034 2.85294 R13 2.07733 -0.00006 -0.00002 -0.00003 -0.00006 2.07727 R14 2.69832 0.00000 0.00009 -0.00008 0.00001 2.69833 R15 2.04925 -0.00001 -0.00001 0.00007 0.00005 2.04930 R16 2.69832 0.00014 -0.00004 -0.00041 -0.00045 2.69786 R17 1.83810 -0.00004 0.00000 0.00001 0.00001 1.83811 R18 1.83391 0.00003 0.00001 -0.00004 -0.00003 1.83388 R19 2.51230 0.00060 0.00007 0.00061 0.00068 2.51298 R20 2.30869 0.00056 0.00011 -0.00036 -0.00025 2.30844 R21 6.85775 0.00003 -0.00056 0.00395 0.00338 6.86113 R22 2.73392 0.00005 0.00003 0.00011 0.00014 2.73407 R23 5.25724 0.00023 0.00033 0.00713 0.00747 5.26470 R24 2.05745 -0.00002 -0.00001 -0.00001 -0.00002 2.05743 R25 2.06352 0.00000 0.00000 -0.00001 0.00000 2.06352 R26 2.06395 0.00000 -0.00001 -0.00007 -0.00008 2.06387 R27 2.91966 0.00040 0.00030 -0.00049 -0.00019 2.91947 R28 2.06756 -0.00006 -0.00009 -0.00003 -0.00013 2.06744 R29 2.69805 0.00099 0.00047 0.00138 0.00184 2.69990 R30 2.87845 -0.00006 -0.00012 -0.00033 -0.00045 2.87799 R31 2.90835 0.00010 -0.00002 0.00051 0.00049 2.90884 R32 2.07172 -0.00013 -0.00009 -0.00029 -0.00038 2.07134 R33 2.68826 0.00091 -0.00001 0.00161 0.00160 2.68986 R34 2.69270 0.00033 0.00011 -0.00079 -0.00068 2.69202 R35 2.94725 -0.00022 0.00002 -0.00059 -0.00056 2.94669 R36 2.08010 -0.00005 -0.00008 -0.00009 -0.00017 2.07993 R37 2.67065 0.00022 0.00007 0.00017 0.00024 2.67090 R38 2.91509 0.00002 0.00032 0.00064 0.00096 2.91606 R39 2.07611 -0.00003 -0.00004 0.00006 0.00002 2.07613 R40 2.67410 -0.00018 -0.00012 -0.00064 -0.00077 2.67333 R41 2.06004 0.00008 0.00008 0.00028 0.00036 2.06040 R42 2.71796 0.00024 -0.00027 -0.00094 -0.00121 2.71675 R43 1.85761 0.00035 0.00004 0.00024 0.00028 1.85788 R44 1.83302 0.00002 0.00000 -0.00006 -0.00007 1.83295 R45 2.50948 -0.00056 -0.00027 -0.00086 -0.00114 2.50834 R46 2.30560 0.00073 0.00017 0.00084 0.00101 2.30661 R47 2.73465 -0.00001 0.00009 0.00004 0.00012 2.73477 R48 2.91288 0.00075 0.00014 0.00178 0.00192 2.91481 R49 2.06976 -0.00015 -0.00017 -0.00029 -0.00046 2.06929 R50 2.69256 0.00017 0.00029 0.00069 0.00098 2.69355 R51 2.89948 -0.00015 -0.00005 0.00020 0.00015 2.89963 R52 2.91100 -0.00007 0.00013 0.00065 0.00078 2.91178 R53 2.06110 -0.00001 0.00000 0.00031 0.00031 2.06141 R54 2.71452 0.00040 0.00051 0.00080 0.00131 2.71583 R55 2.65545 -0.00019 -0.00021 -0.00089 -0.00111 2.65435 R56 2.89602 -0.00010 0.00011 -0.00046 -0.00035 2.89567 R57 2.07238 -0.00001 0.00005 0.00002 0.00007 2.07244 R58 2.68560 -0.00025 -0.00003 -0.00062 -0.00066 2.68494 R59 2.95423 -0.00017 0.00063 -0.00137 -0.00074 2.95349 R60 2.06531 0.00001 -0.00002 0.00011 0.00010 2.06541 R61 2.70298 0.00035 -0.00021 0.00042 0.00020 2.70318 R62 2.05385 -0.00021 -0.00003 -0.00037 -0.00041 2.05344 R63 2.72443 0.00034 0.00001 -0.00026 -0.00024 2.72419 R64 1.83876 -0.00001 -0.00001 -0.00014 -0.00015 1.83861 R65 1.83894 0.00013 0.00001 -0.00004 -0.00003 1.83891 R66 2.50512 0.00029 0.00028 -0.00008 0.00020 2.50532 R67 2.31294 -0.00056 -0.00014 -0.00036 -0.00050 2.31244 R68 2.74208 0.00038 0.00027 0.00068 0.00095 2.74304 R69 2.05876 0.00003 -0.00005 0.00006 0.00001 2.05877 R70 2.05898 -0.00012 0.00005 -0.00018 -0.00013 2.05885 R71 2.06028 0.00001 -0.00001 -0.00007 -0.00008 2.06020 R72 2.89329 0.00008 -0.00004 -0.00001 -0.00005 2.89324 R73 2.08189 -0.00005 -0.00005 -0.00004 -0.00008 2.08181 R74 2.70071 -0.00015 0.00007 -0.00009 -0.00001 2.70069 R75 2.90284 -0.00006 -0.00010 0.00010 0.00000 2.90283 R76 2.90918 -0.00004 -0.00011 0.00031 0.00020 2.90938 R77 2.06815 0.00000 0.00001 0.00007 0.00008 2.06823 R78 2.69092 -0.00001 0.00005 -0.00001 0.00005 2.69097 R79 2.67013 -0.00002 0.00000 -0.00008 -0.00008 2.67005 R80 2.91855 0.00003 -0.00007 0.00011 0.00004 2.91859 R81 2.06860 -0.00004 -0.00001 0.00002 0.00002 2.06862 R82 2.66233 -0.00004 -0.00002 -0.00015 -0.00018 2.66215 R83 2.90736 0.00020 0.00021 -0.00086 -0.00065 2.90672 R84 2.07158 -0.00001 -0.00001 0.00005 0.00005 2.07163 R85 2.67198 0.00005 0.00003 0.00009 0.00012 2.67210 R86 2.06814 -0.00001 0.00001 0.00011 0.00011 2.06825 R87 1.83298 0.00000 -0.00001 -0.00010 -0.00012 1.83286 R88 1.83783 0.00000 -0.00001 -0.00008 -0.00009 1.83774 R89 1.83815 0.00008 -0.00002 -0.00002 -0.00004 1.83811 R90 2.53296 -0.00030 -0.00003 -0.00001 -0.00004 2.53293 R91 2.29091 0.00018 0.00001 0.00011 0.00012 2.29103 R92 2.71741 -0.00004 -0.00003 0.00006 0.00003 2.71744 R93 2.06118 -0.00002 0.00000 0.00000 0.00000 2.06118 R94 2.06101 0.00008 0.00003 0.00001 0.00004 2.06105 R95 2.06676 0.00002 0.00002 -0.00002 0.00000 2.06676 R96 2.06382 0.00003 -0.00005 0.00004 -0.00001 2.06381 R97 2.06226 0.00002 0.00001 0.00004 0.00004 2.06231 R98 2.05773 -0.00004 -0.00001 -0.00009 -0.00010 2.05763 A1 2.15345 0.00021 0.00006 0.00070 0.00076 2.15421 A2 2.20660 -0.00031 -0.00026 -0.00042 -0.00069 2.20591 A3 2.71438 0.00018 0.00014 0.00164 0.00181 2.71618 A4 1.91954 0.00011 0.00028 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D159 1.57071 0.00029 0.00217 0.00308 0.00525 1.57596 D160 0.96519 0.00009 0.00062 0.00635 0.00696 0.97215 D161 3.05745 0.00004 -0.00006 0.00654 0.00648 3.06393 D162 -1.20540 0.00014 -0.00027 0.00839 0.00812 -1.19727 D163 3.03104 0.00004 0.00030 0.00618 0.00648 3.03752 D164 -1.15989 -0.00001 -0.00037 0.00636 0.00599 -1.15389 D165 0.86045 0.00008 -0.00058 0.00822 0.00764 0.86809 D166 -1.15628 0.00008 0.00023 0.00694 0.00717 -1.14911 D167 0.93598 0.00004 -0.00044 0.00713 0.00668 0.94266 D168 2.95632 0.00013 -0.00065 0.00898 0.00833 2.96465 D169 0.85723 -0.00010 -0.00005 -0.00150 -0.00154 0.85569 D170 2.97722 0.00007 0.00011 -0.00294 -0.00284 2.97437 D171 -1.23271 -0.00004 0.00019 -0.00247 -0.00228 -1.23499 D172 -2.35305 -0.00028 -0.00185 -0.00580 -0.00765 -2.36070 D173 -0.31120 0.00005 -0.00118 -0.00789 -0.00907 -0.32027 D174 1.79977 0.00004 -0.00150 -0.00702 -0.00851 1.79125 D175 1.85600 -0.00026 -0.00133 -0.00697 -0.00829 1.84770 D176 -2.38534 0.00007 -0.00066 -0.00906 -0.00972 -2.39505 D177 -0.27437 0.00007 -0.00097 -0.00818 -0.00915 -0.28353 D178 -0.19260 -0.00013 -0.00138 -0.00678 -0.00816 -0.20076 D179 1.84925 0.00020 -0.00071 -0.00887 -0.00958 1.83967 D180 -2.32297 0.00019 -0.00102 -0.00800 -0.00902 -2.33199 D181 1.71026 -0.00003 0.00049 -0.00892 -0.00843 1.70183 D182 -0.46047 -0.00033 0.00001 -0.00737 -0.00735 -0.46782 D183 -2.53975 -0.00007 0.00021 -0.00665 -0.00644 -2.54619 D184 2.16347 -0.00014 -0.00124 0.00416 0.00292 2.16639 D185 -2.02667 -0.00024 -0.00181 0.00257 0.00076 -2.02590 D186 0.05943 0.00003 -0.00093 0.00301 0.00209 0.06152 D187 -0.11807 -0.00002 -0.00008 -0.00716 -0.00724 -0.12532 D188 3.02392 -0.00042 -0.00194 -0.01413 -0.01607 3.00785 D189 -0.90134 -0.00004 0.00051 -0.00049 0.00001 -0.90132 D190 1.24649 0.00008 0.00048 0.00014 0.00062 1.24711 D191 -2.96790 0.00000 0.00033 -0.00030 0.00003 -2.96787 D192 -3.13202 0.00014 0.00013 -0.00434 -0.00421 -3.13623 D193 1.08759 -0.00009 -0.00026 -0.00295 -0.00321 1.08438 D194 -1.03239 -0.00002 -0.00014 -0.00322 -0.00336 -1.03574 D195 1.06113 0.00013 0.00001 -0.00413 -0.00412 1.05701 D196 -1.00245 -0.00010 -0.00038 -0.00275 -0.00312 -1.00557 D197 -3.12242 -0.00004 -0.00025 -0.00301 -0.00327 -3.12569 D198 -1.06307 0.00017 0.00046 -0.00427 -0.00381 -1.06688 D199 -3.12664 -0.00006 0.00006 -0.00288 -0.00282 -3.12946 D200 1.03657 0.00000 0.00019 -0.00315 -0.00296 1.03360 D201 1.05843 0.00006 -0.00009 0.00106 0.00097 1.05940 D202 -1.01171 0.00003 -0.00017 0.00128 0.00111 -1.01060 D203 -3.07401 0.00020 -0.00037 0.00084 0.00047 -3.07354 D204 3.03399 -0.00010 -0.00104 -0.00719 -0.00822 3.02577 D205 -0.14689 -0.00001 -0.00392 -0.00131 -0.00523 -0.15212 D206 -1.18385 -0.00005 -0.00084 -0.00694 -0.00778 -1.19163 D207 1.91845 0.00004 -0.00372 -0.00106 -0.00479 1.91366 D208 0.89521 -0.00021 -0.00073 -0.00634 -0.00707 0.88814 D209 -2.28568 -0.00012 -0.00361 -0.00046 -0.00408 -2.28975 D210 2.95547 0.00002 0.00017 -0.00045 -0.00028 2.95519 D211 0.89561 0.00000 0.00002 -0.00084 -0.00082 0.89480 D212 -1.12238 -0.00001 -0.00024 -0.00111 -0.00136 -1.12373 D213 0.92610 -0.00001 0.00021 -0.00059 -0.00039 0.92571 D214 -1.13376 -0.00003 0.00006 -0.00098 -0.00092 -1.13468 D215 3.13143 -0.00004 -0.00020 -0.00126 -0.00146 3.12997 D216 -1.21796 -0.00002 0.00017 -0.00043 -0.00025 -1.21821 D217 3.00537 -0.00004 0.00003 -0.00082 -0.00079 3.00458 D218 0.98738 -0.00005 -0.00024 -0.00109 -0.00133 0.98605 D219 -1.02557 0.00004 0.00026 0.00030 0.00055 -1.02502 D220 -3.11547 -0.00001 0.00022 -0.00003 0.00019 -3.11528 D221 1.06253 -0.00002 0.00022 0.00022 0.00043 1.06296 D222 -2.81090 0.00008 0.00099 0.00395 0.00493 -2.80596 D223 -0.70994 0.00005 0.00105 0.00419 0.00524 -0.70471 D224 1.32682 0.00004 0.00105 0.00392 0.00496 1.33178 D225 -0.88160 0.00001 -0.00110 -0.00128 -0.00238 -0.88398 D226 1.19264 0.00000 -0.00167 -0.00144 -0.00311 1.18953 D227 -3.04247 -0.00012 -0.00201 -0.00066 -0.00266 -3.04513 D228 1.17221 0.00004 -0.00090 -0.00115 -0.00205 1.17016 D229 -3.03673 0.00003 -0.00147 -0.00131 -0.00278 -3.03951 D230 -0.98866 -0.00009 -0.00181 -0.00052 -0.00233 -0.99099 D231 -3.05759 0.00005 -0.00069 -0.00091 -0.00159 -3.05918 D232 -0.98335 0.00004 -0.00126 -0.00106 -0.00232 -0.98567 D233 1.06472 -0.00008 -0.00160 -0.00028 -0.00188 1.06284 D234 -0.91926 -0.00001 0.00010 -0.00079 -0.00069 -0.91994 D235 1.25810 -0.00002 -0.00048 -0.00168 -0.00216 1.25594 D236 -2.95216 -0.00002 -0.00024 -0.00112 -0.00137 -2.95353 D237 -1.15284 0.00024 0.00188 0.00465 0.00653 -1.14631 D238 0.92562 -0.00001 0.00115 0.00311 0.00426 0.92989 D239 3.04714 -0.00005 0.00099 0.00380 0.00478 3.05193 D240 3.05429 0.00026 0.00256 0.00501 0.00757 3.06186 D241 -1.15043 0.00001 0.00184 0.00347 0.00531 -1.14512 D242 0.97109 -0.00003 0.00167 0.00415 0.00583 0.97691 D243 1.02539 0.00030 0.00269 0.00480 0.00750 1.03288 D244 3.10385 0.00005 0.00197 0.00326 0.00523 3.10909 D245 -1.05781 0.00001 0.00180 0.00395 0.00575 -1.05206 D246 1.36743 0.00011 0.00239 0.00105 0.00343 1.37086 D247 -0.78510 0.00007 0.00176 0.00147 0.00323 -0.78187 D248 -2.84052 0.00004 0.00192 0.00143 0.00335 -2.83717 D249 0.09106 -0.00008 -0.00236 0.00111 -0.00125 0.08981 D250 -3.01212 -0.00017 0.00047 -0.00462 -0.00416 -3.01628 D251 2.77703 0.00004 0.00050 0.00271 0.00321 2.78024 D252 -1.43034 0.00007 0.00055 0.00265 0.00319 -1.42714 D253 0.71126 -0.00002 0.00039 0.00264 0.00304 0.71430 Item Value Threshold Converged? Maximum Force 0.002489 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.138499 0.001800 NO RMS Displacement 0.023684 0.001200 NO Predicted change in Energy=-5.238874D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:11:57 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.438952 1.118122 0.918499 2 6 0 -5.468886 -0.727264 -0.272582 3 6 0 -6.504977 -0.477441 -1.367964 4 6 0 -7.849745 -0.156017 -0.680288 5 6 0 -7.659307 0.847970 0.431008 6 1 0 -6.651877 -1.381254 -1.965030 7 1 0 -8.511632 0.269339 -1.447956 8 1 0 -8.515741 1.376319 0.835222 9 1 0 -5.839047 -1.492775 0.418490 10 8 0 -5.297010 0.505053 0.475929 11 8 0 -4.156535 -1.007051 -0.640027 12 8 0 -6.095924 0.557656 -2.246980 13 1 0 -5.665822 1.253768 -1.721089 14 8 0 -8.349477 -1.407736 -0.208744 15 1 0 -9.191481 -1.259257 0.250336 16 6 0 -6.096347 2.180646 1.911750 17 8 0 -7.169262 2.707681 2.494403 18 8 0 -4.945383 2.525489 2.132228 19 6 0 -6.925730 3.770538 3.445336 20 1 0 -7.911071 4.060034 3.806808 21 1 0 -6.303072 3.404332 4.264225 22 1 0 -6.430208 4.609458 2.951907 23 6 0 -2.582570 -0.464781 -2.335152 24 6 0 -1.384941 -1.537020 -0.528650 25 6 0 -1.651404 -2.798190 -1.369997 26 6 0 -3.134045 -2.837257 -1.851378 27 6 0 -3.732573 -1.417711 -1.939948 28 1 0 -2.052188 -0.877941 -3.198241 29 1 0 -1.484996 -3.664703 -0.712045 30 1 0 -3.099758 -3.251047 -2.868539 31 1 0 -4.545018 -1.377138 -2.665951 32 1 0 -1.994155 -1.593924 0.380784 33 8 0 -1.701553 -0.332695 -1.218186 34 8 0 -0.043191 -1.470616 -0.054667 35 8 0 -0.829145 -2.848859 -2.518456 36 1 0 0.090231 -3.042359 -2.228824 37 8 0 -3.985353 -3.587040 -1.006167 38 1 0 -3.816512 -4.529325 -1.162397 39 6 0 -3.107111 0.920563 -2.688864 40 8 0 -3.371221 0.983701 -3.988149 41 8 0 -3.293206 1.826991 -1.892852 42 6 0 1.703371 0.056177 0.464655 43 6 0 3.760997 -1.142948 0.086474 44 6 0 3.345566 -1.040802 -1.393795 45 6 0 1.883588 -1.454910 -1.591645 46 6 0 0.925681 -0.616011 -0.685349 47 1 0 2.180232 0.962145 0.076198 48 1 0 3.994292 -1.718360 -1.961950 49 1 0 1.629569 -1.284827 -2.640992 50 1 0 0.423276 0.152250 -1.266845 51 1 0 4.060035 -2.162391 0.333997 52 8 0 2.684841 -0.835211 0.987921 53 8 0 4.831042 -0.253861 0.280086 54 8 0 3.446653 0.292908 -1.873064 55 1 0 4.327948 0.608949 -1.608360 56 8 0 1.726380 -2.857482 -1.358619 57 1 0 1.408343 -2.959588 -0.444635 58 6 0 0.684461 0.523566 1.512418 59 8 0 0.598293 0.067049 2.754109 60 8 0 -0.111576 1.381619 1.155356 61 6 0 1.329083 -1.045009 3.334001 62 1 0 1.232339 -1.932401 2.709433 63 1 0 2.378295 -0.788972 3.477530 64 1 0 0.842387 -1.202308 4.296783 65 6 0 7.212902 -0.603711 0.537636 66 6 0 7.559021 1.698338 1.045542 67 6 0 6.238397 1.803137 1.829937 68 6 0 5.818471 0.418625 2.370424 69 6 0 5.849296 -0.617142 1.233675 70 1 0 7.972813 -0.889069 1.282438 71 1 0 5.466007 2.148856 1.135544 72 1 0 6.531185 0.110831 3.144432 73 1 0 5.641041 -1.614665 1.632985 74 1 0 7.758928 2.629564 0.506380 75 8 0 7.503319 0.700673 0.030980 76 8 0 8.569090 1.430789 1.996621 77 1 0 9.431815 1.654198 1.613846 78 8 0 6.338161 2.788067 2.832201 79 1 0 7.132982 2.577984 3.351688 80 8 0 4.548172 0.442543 2.991076 81 1 0 3.891699 0.435237 2.273367 82 6 0 7.271942 -1.616394 -0.615894 83 8 0 8.344543 -1.644544 -1.419210 84 8 0 6.381454 -2.419640 -0.793791 85 6 0 9.524627 -0.847638 -1.218679 86 1 0 10.307713 -1.359521 -1.779426 87 1 0 9.375135 0.159843 -1.608773 88 1 0 9.807218 -0.800138 -0.163205 89 6 0 -4.019546 2.182189 -4.475625 90 1 0 -5.052274 2.200672 -4.120855 91 1 0 -3.481032 3.068210 -4.135089 92 1 0 -3.989958 2.101182 -5.561053 93 19 0 -2.703109 1.623830 0.746300 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1042004 0.0227397 0.0206600 Leave Link 202 at Thu Oct 23 06:11:58 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8757.7456103785 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:11:58 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.90D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 767 769 774 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:12:00 2014, MaxMem= 1048576000 cpu: 22.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:12:01 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.001013 -0.002171 0.001832 Rot= 1.000000 -0.000189 0.000075 0.000085 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87323168604 Leave Link 401 at Thu Oct 23 06:12:18 2014, MaxMem= 1048576000 cpu: 140.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09187530303 DIIS: error= 6.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09187530303 IErMin= 1 ErrMin= 6.32D-04 ErrMax= 6.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 1.05D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 RMSDP=6.10D-05 MaxDP=3.55D-03 OVMax= 5.74D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.10D-05 CP: 1.00D+00 E= -3496.09384052715 Delta-E= -0.001965224124 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09384052715 IErMin= 2 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-05 BMatP= 1.05D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.609D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.608D-01 0.106D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=9.08D-04 DE=-1.97D-03 OVMax= 1.79D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 1.08D+00 E= -3496.09384516915 Delta-E= -0.000004641995 Rises=F Damp=F DIIS: error= 9.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.09384516915 IErMin= 3 ErrMin= 9.10D-05 ErrMax= 9.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-05 BMatP= 1.98D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-01 0.629D+00 0.419D+00 Coeff: -0.481D-01 0.629D+00 0.419D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=6.61D-06 MaxDP=7.03D-04 DE=-4.64D-06 OVMax= 1.48D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.45D-06 CP: 1.00D+00 1.09D+00 4.76D-01 E= -3496.09386766200 Delta-E= -0.000022492859 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09386766200 IErMin= 4 ErrMin= 2.94D-05 ErrMax= 2.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 1.98D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-01 0.200D+00 0.226D+00 0.591D+00 Coeff: -0.169D-01 0.200D+00 0.226D+00 0.591D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=2.37D-04 DE=-2.25D-05 OVMax= 4.61D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.39D-06 CP: 1.00D+00 1.09D+00 5.26D-01 7.18D-01 E= -3496.09386886512 Delta-E= -0.000001203118 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09386886512 IErMin= 5 ErrMin= 1.37D-05 ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-07 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-02 0.575D-01 0.968D-01 0.381D+00 0.470D+00 Coeff: -0.536D-02 0.575D-01 0.968D-01 0.381D+00 0.470D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=7.25D-07 MaxDP=7.68D-05 DE=-1.20D-06 OVMax= 1.33D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.79D-07 CP: 1.00D+00 1.10D+00 5.39D-01 7.88D-01 6.02D-01 E= -3496.09386919568 Delta-E= -0.000000330561 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09386919568 IErMin= 6 ErrMin= 3.01D-06 ErrMax= 3.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 4.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-03-0.110D-02 0.144D-01 0.986D-01 0.210D+00 0.678D+00 Coeff: -0.216D-03-0.110D-02 0.144D-01 0.986D-01 0.210D+00 0.678D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=2.44D-05 DE=-3.31D-07 OVMax= 2.65D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.36D-07 CP: 1.00D+00 1.10D+00 5.41D-01 8.04D-01 6.47D-01 CP: 7.64D-01 E= -3496.09386920650 Delta-E= -0.000000010816 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09386920650 IErMin= 7 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-09 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D-03-0.677D-02-0.108D-02 0.222D-01 0.828D-01 0.426D+00 Coeff-Com: 0.477D+00 Coeff: 0.403D-03-0.677D-02-0.108D-02 0.222D-01 0.828D-01 0.426D+00 Coeff: 0.477D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=8.24D-08 MaxDP=7.66D-06 DE=-1.08D-08 OVMax= 2.25D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.43D-08 CP: 1.00D+00 1.10D+00 5.42D-01 8.06D-01 6.57D-01 CP: 8.15D-01 5.87D-01 E= -3496.09386920979 Delta-E= -0.000000003292 Rises=F Damp=F DIIS: error= 5.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09386920979 IErMin= 8 ErrMin= 5.06D-07 ErrMax= 5.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-10 BMatP= 4.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-03-0.386D-02-0.242D-02 0.652D-03 0.215D-01 0.161D+00 Coeff-Com: 0.274D+00 0.549D+00 Coeff: 0.262D-03-0.386D-02-0.242D-02 0.652D-03 0.215D-01 0.161D+00 Coeff: 0.274D+00 0.549D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=3.01D-08 MaxDP=3.62D-06 DE=-3.29D-09 OVMax= 8.90D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.12D-08 CP: 1.00D+00 1.10D+00 5.42D-01 8.07D-01 6.61D-01 CP: 8.37D-01 6.63D-01 7.19D-01 E= -3496.09386921014 Delta-E= -0.000000000346 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09386921014 IErMin= 9 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-11 BMatP= 4.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.725D-04-0.920D-03-0.114D-02-0.364D-02-0.264D-02 0.161D-01 Coeff-Com: 0.708D-01 0.311D+00 0.611D+00 Coeff: 0.725D-04-0.920D-03-0.114D-02-0.364D-02-0.264D-02 0.161D-01 Coeff: 0.708D-01 0.311D+00 0.611D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=1.04D-06 DE=-3.46D-10 OVMax= 2.75D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.98D-09 CP: 1.00D+00 1.10D+00 5.42D-01 8.07D-01 6.61D-01 CP: 8.41D-01 6.75D-01 8.12D-01 7.48D-01 E= -3496.09386921087 Delta-E= -0.000000000728 Rises=F Damp=F DIIS: error= 5.52D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09386921087 IErMin=10 ErrMin= 5.52D-08 ErrMax= 5.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-12 BMatP= 5.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.595D-05-0.114D-05-0.284D-03-0.182D-02-0.358D-02-0.956D-02 Coeff-Com: 0.507D-02 0.919D-01 0.306D+00 0.613D+00 Coeff: 0.595D-05-0.114D-05-0.284D-03-0.182D-02-0.358D-02-0.956D-02 Coeff: 0.507D-02 0.919D-01 0.306D+00 0.613D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=3.54D-09 MaxDP=4.41D-07 DE=-7.28D-10 OVMax= 6.19D-07 SCF Done: E(RB3LYP) = -3496.09386921 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0075 KE= 3.470116030730D+03 PE=-2.568903764601D+04 EE= 9.965082135693D+03 Leave Link 502 at Thu Oct 23 06:16:19 2014, MaxMem= 1048576000 cpu: 1920.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:16:20 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:16:20 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:17:32 2014, MaxMem= 1048576000 cpu: 573.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.77395874D+00 8.93255574D-01 3.53295965D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036188 0.000084227 -0.000456669 2 6 -0.000023191 0.000575435 -0.000258390 3 6 -0.000332371 -0.000226817 0.000232018 4 6 -0.000040028 -0.000234868 -0.000121448 5 6 0.000029734 -0.000098654 0.000354414 6 1 0.000079302 0.000040364 0.000004937 7 1 0.000033090 -0.000028138 -0.000008678 8 1 0.000046936 0.000022872 -0.000020237 9 1 0.000108700 0.000009895 -0.000013625 10 8 -0.000081771 0.000246278 0.000102693 11 8 -0.000141184 -0.001155331 0.000330967 12 8 0.000145736 0.000192017 -0.000091338 13 1 -0.000047529 -0.000012038 0.000055673 14 8 0.000111056 0.000149113 0.000011959 15 1 -0.000054107 -0.000004887 -0.000027739 16 6 -0.000383317 -0.000221118 -0.000171288 17 8 -0.000250405 0.000058279 0.000125455 18 8 0.000441417 0.000288876 0.000294225 19 6 -0.000035467 -0.000013662 -0.000021947 20 1 0.000021972 0.000010005 0.000004973 21 1 0.000006309 0.000001247 0.000004345 22 1 0.000010299 0.000014917 -0.000019762 23 6 -0.000529907 0.000037122 0.000086972 24 6 0.000265396 -0.000250265 0.000323839 25 6 -0.000191407 -0.000067414 -0.000177696 26 6 -0.000045277 0.000059148 0.000149079 27 6 0.000314351 0.000416051 -0.000279868 28 1 -0.000005840 0.000045942 -0.000047489 29 1 0.000019446 0.000058619 0.000034464 30 1 -0.000003076 0.000062843 0.000013290 31 1 0.000068069 -0.000109511 0.000056843 32 1 -0.000006563 -0.000024716 -0.000032742 33 8 0.000096386 0.000221160 -0.000308479 34 8 -0.000450980 0.000099048 0.000150668 35 8 0.000034866 0.000032965 -0.000043784 36 1 0.000192487 -0.000085306 0.000042042 37 8 0.000047807 0.000091356 0.000025499 38 1 -0.000052661 -0.000048034 -0.000021331 39 6 0.000775109 0.000078274 -0.000601277 40 8 -0.000100125 -0.000087252 0.000298894 41 8 -0.000428595 -0.000036890 0.000145670 42 6 0.000068966 0.000244437 0.000074377 43 6 0.000473361 0.000028213 -0.000303873 44 6 -0.000052768 0.000026430 0.000036314 45 6 0.000128575 0.000318112 0.000049831 46 6 -0.000076658 -0.000194342 -0.000071177 47 1 -0.000058538 -0.000042531 0.000007093 48 1 -0.000028286 -0.000031951 0.000015801 49 1 0.000058835 -0.000147424 0.000009392 50 1 0.000040042 -0.000006364 0.000061672 51 1 -0.000066877 0.000090864 -0.000023771 52 8 -0.000316633 0.000024756 0.000148140 53 8 -0.000338540 -0.000428033 -0.000261480 54 8 -0.000044772 -0.000117860 0.000121217 55 1 0.000074021 0.000084996 0.000005662 56 8 -0.000141465 -0.000305437 -0.000250360 57 1 0.000153345 0.000036397 0.000039741 58 6 -0.000154975 -0.000097914 -0.000158106 59 8 0.000113847 -0.000079694 0.000056259 60 8 0.000368149 0.000147821 -0.000082868 61 6 0.000185707 0.000094060 0.000063794 62 1 -0.000060796 -0.000010977 -0.000103864 63 1 -0.000082885 -0.000056424 0.000107157 64 1 0.000037183 -0.000033822 0.000008035 65 6 0.000144890 0.000028546 -0.000120798 66 6 0.000060351 0.000041314 0.000013138 67 6 -0.000042413 0.000038589 0.000021577 68 6 -0.000010778 -0.000091403 0.000004054 69 6 0.000265401 0.000184330 0.000359345 70 1 0.000027274 -0.000016015 -0.000056902 71 1 0.000052801 -0.000036215 0.000067402 72 1 -0.000017347 0.000048642 0.000014153 73 1 0.000017262 0.000061977 -0.000082654 74 1 -0.000007645 -0.000043633 0.000000321 75 8 0.000018432 -0.000139305 -0.000019194 76 8 -0.000030006 -0.000031083 0.000027419 77 1 0.000025660 0.000058137 0.000011044 78 8 0.000025704 0.000039747 -0.000062657 79 1 0.000024336 -0.000015637 0.000045552 80 8 0.000163452 0.000125323 0.000109847 81 1 -0.000247611 0.000006867 -0.000041749 82 6 0.000064192 0.000131034 -0.000342201 83 8 -0.000113903 -0.000022812 0.000145223 84 8 -0.000095649 -0.000080226 0.000088609 85 6 -0.000015857 -0.000041598 0.000075953 86 1 0.000005578 0.000030692 0.000002514 87 1 -0.000029329 0.000043080 0.000002310 88 1 -0.000035375 0.000011506 0.000029104 89 6 0.000065526 -0.000038963 -0.000141660 90 1 -0.000018477 0.000018739 0.000012989 91 1 -0.000036970 0.000004437 0.000038055 92 1 -0.000021856 -0.000011364 0.000036443 93 19 -0.000197334 -0.000039176 0.000088643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001155331 RMS 0.000175383 Leave Link 716 at Thu Oct 23 06:17:32 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001792676 RMS 0.000200080 Search for a local minimum. Step number 43 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20008D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 DE= -5.69D-05 DEPred=-5.24D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.90D-02 DXNew= 7.1973D-01 2.6698D-01 Trust test= 1.09D+00 RLast= 8.90D-02 DXMaxT set to 4.28D-01 ITU= 1 1 -1 1 1 1 -1 1 0 1 0 0 0 1 1 0 1 -1 1 0 ITU= 1 0 1 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00131 0.00327 0.00379 0.00408 0.00424 Eigenvalues --- 0.00508 0.00528 0.00636 0.00679 0.00738 Eigenvalues --- 0.00840 0.00870 0.01023 0.01235 0.01340 Eigenvalues --- 0.01366 0.01376 0.01446 0.01495 0.01528 Eigenvalues --- 0.01558 0.01565 0.01578 0.01593 0.01605 Eigenvalues --- 0.01684 0.01707 0.01723 0.01775 0.01861 Eigenvalues --- 0.01963 0.02012 0.02078 0.02116 0.02283 Eigenvalues --- 0.02340 0.02412 0.02472 0.02591 0.02848 Eigenvalues --- 0.02902 0.03010 0.03039 0.03269 0.03423 Eigenvalues --- 0.03644 0.03711 0.03860 0.04037 0.04133 Eigenvalues --- 0.04366 0.04437 0.04547 0.04607 0.04679 Eigenvalues --- 0.04712 0.04764 0.04834 0.04886 0.04926 Eigenvalues --- 0.04997 0.05128 0.05222 0.05250 0.05295 Eigenvalues --- 0.05337 0.05411 0.05455 0.05528 0.05643 Eigenvalues --- 0.05804 0.05847 0.05913 0.06088 0.06301 Eigenvalues --- 0.06528 0.06564 0.06635 0.06668 0.06764 Eigenvalues --- 0.06828 0.06954 0.07062 0.07091 0.07154 Eigenvalues --- 0.07205 0.07417 0.07485 0.07511 0.07704 Eigenvalues --- 0.07745 0.07799 0.08095 0.08569 0.08851 Eigenvalues --- 0.09101 0.09203 0.09366 0.10026 0.10188 Eigenvalues --- 0.10294 0.10304 0.10375 0.10474 0.10698 Eigenvalues --- 0.10770 0.10822 0.10860 0.10949 0.11140 Eigenvalues --- 0.11661 0.11778 0.12632 0.12729 0.12986 Eigenvalues --- 0.13796 0.14491 0.14900 0.15262 0.15778 Eigenvalues --- 0.15879 0.15945 0.15956 0.15974 0.15985 Eigenvalues --- 0.15993 0.15994 0.15997 0.16000 0.16002 Eigenvalues --- 0.16003 0.16004 0.16012 0.16015 0.16021 Eigenvalues --- 0.16028 0.16069 0.16098 0.16150 0.16223 Eigenvalues --- 0.16763 0.16978 0.17154 0.17481 0.17744 Eigenvalues --- 0.18073 0.18137 0.18603 0.19005 0.19483 Eigenvalues --- 0.19694 0.19999 0.20182 0.20421 0.20786 Eigenvalues --- 0.21118 0.21547 0.21998 0.22649 0.23600 Eigenvalues --- 0.23872 0.24285 0.24543 0.24830 0.24881 Eigenvalues --- 0.25031 0.25155 0.25257 0.25348 0.25520 Eigenvalues --- 0.25680 0.25854 0.26070 0.26286 0.26423 Eigenvalues --- 0.26543 0.26624 0.26789 0.27073 0.27501 Eigenvalues --- 0.27593 0.28235 0.28484 0.29085 0.29128 Eigenvalues --- 0.29491 0.30174 0.30909 0.31046 0.31340 Eigenvalues --- 0.31395 0.31450 0.31541 0.31645 0.31676 Eigenvalues --- 0.31741 0.31761 0.31785 0.31809 0.31920 Eigenvalues --- 0.31931 0.31951 0.31972 0.32043 0.32165 Eigenvalues --- 0.32309 0.32984 0.33969 0.33993 0.34026 Eigenvalues --- 0.34058 0.34094 0.34168 0.34215 0.34233 Eigenvalues --- 0.34250 0.34253 0.34317 0.34380 0.34393 Eigenvalues --- 0.35209 0.35508 0.37751 0.38512 0.39389 Eigenvalues --- 0.39828 0.40318 0.40878 0.41261 0.41497 Eigenvalues --- 0.41850 0.42418 0.43006 0.43137 0.43180 Eigenvalues --- 0.43568 0.43956 0.43995 0.44077 0.44120 Eigenvalues --- 0.44406 0.45355 0.45705 0.45758 0.45918 Eigenvalues --- 0.46082 0.46626 0.46925 0.49025 0.50444 Eigenvalues --- 0.52198 0.52315 0.53780 0.54216 0.54928 Eigenvalues --- 0.55550 0.56456 0.57462 0.57599 0.57787 Eigenvalues --- 0.57940 0.58082 0.58197 0.58284 0.58510 Eigenvalues --- 0.70441 0.71831 0.76769 0.94234 0.96225 Eigenvalues --- 0.98111 1.08198 4.53839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.84533742D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.65D-05 SmlDif= 1.00D-05 RMS Error= 0.3101052585D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.97022 0.31078 -0.09770 -0.15923 -0.02408 Iteration 1 RMS(Cart)= 0.02175304 RMS(Int)= 0.00004721 Iteration 2 RMS(Cart)= 0.00019298 RMS(Int)= 0.00000583 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000583 ITry= 1 IFail=0 DXMaxC= 9.14D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53526 -0.00022 0.00006 -0.00005 0.00000 2.53526 R2 2.58813 0.00045 0.00019 0.00050 0.00068 2.58881 R3 2.82379 0.00010 0.00007 0.00020 0.00028 2.82407 R4 7.13154 -0.00025 -0.00147 -0.00014 -0.00161 7.12993 R5 2.88811 0.00002 0.00000 -0.00042 -0.00043 2.88768 R6 2.07062 -0.00005 -0.00002 -0.00016 -0.00018 2.07044 R7 2.74395 0.00058 0.00021 0.00079 0.00101 2.74496 R8 2.62907 0.00054 0.00000 -0.00007 -0.00007 2.62900 R9 2.91815 -0.00022 -0.00002 -0.00056 -0.00058 2.91757 R10 2.06573 -0.00005 0.00009 -0.00015 -0.00006 2.06567 R11 2.68010 0.00018 -0.00031 0.00004 -0.00028 2.67982 R12 2.85294 -0.00016 -0.00023 0.00006 -0.00018 2.85277 R13 2.07727 -0.00002 0.00004 -0.00013 -0.00009 2.07718 R14 2.69833 -0.00015 0.00006 -0.00013 -0.00007 2.69826 R15 2.04930 -0.00003 0.00001 -0.00007 -0.00006 2.04924 R16 2.69786 0.00043 -0.00010 0.00001 -0.00009 2.69777 R17 1.83811 0.00000 -0.00002 0.00007 0.00005 1.83816 R18 1.83388 0.00003 -0.00004 0.00011 0.00007 1.83395 R19 2.51298 0.00027 -0.00024 0.00064 0.00040 2.51338 R20 2.30844 0.00060 -0.00034 0.00104 0.00071 2.30915 R21 6.86113 -0.00002 -0.00036 0.00240 0.00202 6.86315 R22 2.73407 -0.00001 0.00003 -0.00004 -0.00001 2.73406 R23 5.26470 0.00012 0.00099 0.00393 0.00492 5.26963 R24 2.05743 -0.00002 0.00000 -0.00005 -0.00005 2.05738 R25 2.06352 0.00001 0.00000 0.00003 0.00003 2.06355 R26 2.06387 0.00002 -0.00002 0.00006 0.00004 2.06391 R27 2.91947 0.00020 0.00034 -0.00048 -0.00013 2.91934 R28 2.06744 0.00002 -0.00003 0.00001 -0.00002 2.06742 R29 2.69990 0.00037 0.00040 0.00008 0.00048 2.70038 R30 2.87799 -0.00009 -0.00018 -0.00014 -0.00032 2.87767 R31 2.90884 -0.00006 -0.00012 0.00003 -0.00009 2.90875 R32 2.07134 -0.00002 -0.00002 -0.00024 -0.00026 2.07109 R33 2.68986 0.00053 -0.00029 0.00108 0.00078 2.69064 R34 2.69202 0.00007 0.00026 -0.00087 -0.00062 2.69141 R35 2.94669 -0.00014 0.00002 -0.00019 -0.00017 2.94651 R36 2.07993 -0.00002 -0.00003 -0.00018 -0.00020 2.07973 R37 2.67090 0.00014 -0.00004 0.00006 0.00002 2.67091 R38 2.91606 -0.00015 0.00039 -0.00017 0.00021 2.91627 R39 2.07613 -0.00003 0.00001 -0.00008 -0.00007 2.07607 R40 2.67333 -0.00002 -0.00011 -0.00030 -0.00042 2.67292 R41 2.06040 -0.00009 0.00012 -0.00020 -0.00008 2.06032 R42 2.71675 0.00035 -0.00031 -0.00061 -0.00092 2.71583 R43 1.85788 0.00021 0.00002 0.00020 0.00022 1.85810 R44 1.83295 0.00004 -0.00004 0.00011 0.00007 1.83302 R45 2.50834 -0.00023 -0.00018 -0.00065 -0.00083 2.50751 R46 2.30661 0.00013 0.00012 0.00030 0.00042 2.30703 R47 2.73477 0.00001 0.00009 0.00012 0.00021 2.73499 R48 2.91481 0.00036 0.00008 0.00035 0.00043 2.91523 R49 2.06929 -0.00006 -0.00007 -0.00026 -0.00033 2.06897 R50 2.69355 0.00004 0.00023 0.00024 0.00047 2.69402 R51 2.89963 -0.00036 -0.00006 0.00001 -0.00005 2.89958 R52 2.91178 -0.00025 0.00021 0.00008 0.00029 2.91207 R53 2.06141 -0.00011 0.00004 -0.00042 -0.00039 2.06102 R54 2.71583 0.00029 0.00036 0.00105 0.00141 2.71724 R55 2.65435 -0.00013 -0.00015 -0.00045 -0.00061 2.65374 R56 2.89567 -0.00010 0.00018 -0.00048 -0.00030 2.89537 R57 2.07244 -0.00001 0.00008 -0.00007 0.00001 2.07245 R58 2.68494 -0.00007 -0.00001 -0.00032 -0.00033 2.68461 R59 2.95349 0.00027 0.00067 -0.00023 0.00044 2.95392 R60 2.06541 -0.00004 0.00004 -0.00011 -0.00007 2.06535 R61 2.70318 0.00023 -0.00029 0.00032 0.00002 2.70321 R62 2.05344 -0.00006 0.00002 -0.00030 -0.00028 2.05316 R63 2.72419 0.00029 -0.00014 0.00043 0.00028 2.72447 R64 1.83861 0.00010 -0.00005 0.00012 0.00007 1.83868 R65 1.83891 -0.00002 -0.00005 0.00000 -0.00006 1.83885 R66 2.50532 0.00014 0.00018 0.00017 0.00034 2.50566 R67 2.31244 -0.00011 -0.00007 -0.00002 -0.00009 2.31235 R68 2.74304 0.00008 0.00019 0.00052 0.00071 2.74375 R69 2.05877 0.00008 -0.00006 0.00015 0.00009 2.05886 R70 2.05885 -0.00008 0.00007 -0.00024 -0.00017 2.05868 R71 2.06020 0.00000 -0.00001 -0.00002 -0.00004 2.06017 R72 2.89324 0.00005 0.00004 0.00057 0.00061 2.89385 R73 2.08181 -0.00002 0.00001 -0.00011 -0.00010 2.08171 R74 2.70069 -0.00012 0.00005 -0.00016 -0.00011 2.70059 R75 2.90283 -0.00006 -0.00016 -0.00011 -0.00028 2.90256 R76 2.90938 0.00003 -0.00010 -0.00014 -0.00024 2.90915 R77 2.06823 -0.00004 0.00004 -0.00014 -0.00011 2.06812 R78 2.69097 0.00007 -0.00006 0.00008 0.00002 2.69099 R79 2.67005 0.00002 -0.00002 0.00005 0.00003 2.67008 R80 2.91859 0.00003 0.00002 -0.00006 -0.00004 2.91856 R81 2.06862 -0.00009 0.00003 -0.00026 -0.00023 2.06839 R82 2.66215 0.00001 -0.00003 0.00002 -0.00001 2.66214 R83 2.90672 0.00019 0.00019 0.00020 0.00040 2.90711 R84 2.07163 -0.00001 0.00003 -0.00007 -0.00004 2.07159 R85 2.67210 0.00011 0.00003 0.00021 0.00024 2.67234 R86 2.06825 -0.00009 0.00004 -0.00021 -0.00017 2.06808 R87 1.83286 0.00003 -0.00005 0.00007 0.00002 1.83288 R88 1.83774 0.00005 -0.00005 0.00012 0.00007 1.83782 R89 1.83811 0.00020 -0.00006 0.00028 0.00022 1.83833 R90 2.53293 -0.00030 0.00000 -0.00033 -0.00033 2.53260 R91 2.29103 0.00011 0.00001 0.00009 0.00010 2.29113 R92 2.71744 -0.00002 -0.00010 0.00011 0.00001 2.71745 R93 2.06118 -0.00001 0.00001 -0.00004 -0.00003 2.06115 R94 2.06105 0.00004 0.00004 0.00006 0.00010 2.06115 R95 2.06676 0.00002 0.00002 0.00003 0.00005 2.06681 R96 2.06381 0.00002 -0.00005 0.00005 0.00001 2.06382 R97 2.06231 0.00000 0.00000 0.00001 0.00002 2.06233 R98 2.05763 -0.00004 0.00001 -0.00012 -0.00011 2.05752 A1 2.15421 0.00001 -0.00009 0.00009 0.00000 2.15422 A2 2.20591 -0.00028 0.00003 -0.00110 -0.00110 2.20481 A3 2.71618 0.00024 0.00014 0.00217 0.00228 2.71846 A4 1.91975 0.00028 0.00016 0.00122 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-0.44944 D159 1.57596 0.00008 -0.00049 0.00072 0.00025 1.57621 D160 0.97215 0.00002 -0.00027 0.00440 0.00411 0.97627 D161 3.06393 0.00003 -0.00084 0.00435 0.00350 3.06743 D162 -1.19727 -0.00014 -0.00115 0.00403 0.00287 -1.19440 D163 3.03752 0.00004 -0.00048 0.00451 0.00403 3.04154 D164 -1.15389 0.00005 -0.00105 0.00447 0.00342 -1.15048 D165 0.86809 -0.00012 -0.00136 0.00414 0.00278 0.87087 D166 -1.14911 0.00008 -0.00076 0.00519 0.00442 -1.14469 D167 0.94266 0.00009 -0.00133 0.00514 0.00381 0.94647 D168 2.96465 -0.00008 -0.00165 0.00482 0.00317 2.96782 D169 0.85569 -0.00005 0.00013 -0.00001 0.00014 0.85582 D170 2.97437 0.00004 0.00046 -0.00081 -0.00036 2.97401 D171 -1.23499 -0.00001 0.00054 -0.00044 0.00010 -1.23489 D172 -2.36070 -0.00019 -0.00183 -0.00804 -0.00987 -2.37057 D173 -0.32027 0.00011 -0.00112 -0.00754 -0.00867 -0.32894 D174 1.79125 0.00004 -0.00134 -0.00859 -0.00993 1.78132 D175 1.84770 -0.00021 -0.00147 -0.00829 -0.00976 1.83794 D176 -2.39505 0.00009 -0.00077 -0.00779 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-0.00004 0.00075 0.00280 0.00355 -1.03220 D195 1.05701 0.00017 0.00078 0.00373 0.00451 1.06152 D196 -1.00557 -0.00002 0.00055 0.00252 0.00308 -1.00250 D197 -3.12569 -0.00004 0.00066 0.00254 0.00320 -3.12249 D198 -1.06688 0.00020 0.00100 0.00394 0.00494 -1.06194 D199 -3.12946 0.00001 0.00077 0.00273 0.00350 -3.12596 D200 1.03360 -0.00001 0.00088 0.00275 0.00363 1.03723 D201 1.05940 0.00003 -0.00007 -0.00062 -0.00069 1.05871 D202 -1.01060 -0.00003 -0.00016 -0.00110 -0.00127 -1.01186 D203 -3.07354 -0.00001 -0.00019 -0.00029 -0.00048 -3.07402 D204 3.02577 0.00003 -0.00156 0.00020 -0.00135 3.02442 D205 -0.15212 -0.00004 -0.00068 -0.00255 -0.00323 -0.15535 D206 -1.19163 0.00006 -0.00150 0.00049 -0.00101 -1.19265 D207 1.91366 -0.00001 -0.00063 -0.00226 -0.00289 1.91077 D208 0.88814 0.00000 -0.00156 -0.00018 -0.00174 0.88640 D209 -2.28975 -0.00006 -0.00069 -0.00293 -0.00362 -2.29337 D210 2.95519 -0.00001 0.00027 0.00066 0.00093 2.95612 D211 0.89480 0.00000 0.00019 0.00062 0.00081 0.89560 D212 -1.12373 0.00001 0.00010 0.00065 0.00074 -1.12299 D213 0.92571 0.00001 0.00037 0.00106 0.00143 0.92714 D214 -1.13468 0.00001 0.00029 0.00102 0.00131 -1.13338 D215 3.12997 0.00003 0.00019 0.00105 0.00125 3.13122 D216 -1.21821 -0.00003 0.00045 0.00072 0.00117 -1.21704 D217 3.00458 -0.00003 0.00037 0.00067 0.00105 3.00563 D218 0.98605 -0.00001 0.00028 0.00070 0.00098 0.98704 D219 -1.02502 0.00000 -0.00030 -0.00121 -0.00151 -1.02652 D220 -3.11528 0.00000 -0.00028 -0.00093 -0.00121 -3.11648 D221 1.06296 -0.00002 -0.00029 -0.00119 -0.00148 1.06149 D222 -2.80596 0.00005 0.00070 0.00326 0.00395 -2.80201 D223 -0.70471 0.00002 0.00089 0.00327 0.00416 -0.70055 D224 1.33178 0.00003 0.00084 0.00345 0.00429 1.33606 D225 -0.88398 0.00005 -0.00019 0.00050 0.00031 -0.88367 D226 1.18953 0.00000 -0.00035 0.00020 -0.00015 1.18939 D227 -3.04513 -0.00010 -0.00035 -0.00057 -0.00091 -3.04605 D228 1.17016 0.00007 -0.00008 0.00057 0.00049 1.17066 D229 -3.03951 0.00002 -0.00024 0.00028 0.00004 -3.03947 D230 -0.99099 -0.00008 -0.00023 -0.00049 -0.00073 -0.99172 D231 -3.05918 0.00008 -0.00006 0.00063 0.00057 -3.05861 D232 -0.98567 0.00003 -0.00022 0.00034 0.00012 -0.98556 D233 1.06284 -0.00007 -0.00022 -0.00043 -0.00065 1.06219 D234 -0.91994 -0.00003 -0.00011 -0.00166 -0.00177 -0.92171 D235 1.25594 0.00000 -0.00032 -0.00176 -0.00208 1.25386 D236 -2.95353 -0.00001 -0.00027 -0.00168 -0.00195 -2.95548 D237 -1.14631 0.00002 -0.00030 -0.00293 -0.00323 -1.14954 D238 0.92989 -0.00008 -0.00031 -0.00230 -0.00261 0.92728 D239 3.05193 -0.00006 -0.00032 -0.00243 -0.00275 3.04918 D240 3.06186 0.00007 -0.00016 -0.00236 -0.00252 3.05934 D241 -1.14512 -0.00003 -0.00017 -0.00173 -0.00190 -1.14702 D242 0.97691 -0.00001 -0.00017 -0.00186 -0.00203 0.97488 D243 1.03288 0.00002 -0.00019 -0.00230 -0.00249 1.03040 D244 3.10909 -0.00007 -0.00020 -0.00167 -0.00187 3.10722 D245 -1.05206 -0.00005 -0.00021 -0.00180 -0.00201 -1.05407 D246 1.37086 0.00003 0.00212 0.00116 0.00328 1.37414 D247 -0.78187 0.00001 0.00186 0.00004 0.00190 -0.77997 D248 -2.83717 -0.00005 0.00199 0.00013 0.00212 -2.83505 D249 0.08981 -0.00005 -0.00068 -0.00293 -0.00361 0.08620 D250 -3.01628 0.00002 -0.00153 -0.00023 -0.00176 -3.01804 D251 2.78024 0.00001 0.00050 0.00195 0.00245 2.78270 D252 -1.42714 0.00004 0.00052 0.00213 0.00264 -1.42450 D253 0.71430 -0.00003 0.00044 0.00168 0.00211 0.71641 Item Value Threshold Converged? Maximum Force 0.001793 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.091442 0.001800 NO RMS Displacement 0.021732 0.001200 NO Predicted change in Energy=-2.427970D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:17:32 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.443003 1.130215 0.905698 2 6 0 -5.477523 -0.722250 -0.277803 3 6 0 -6.503681 -0.464441 -1.380348 4 6 0 -7.851339 -0.136038 -0.702389 5 6 0 -7.661732 0.865292 0.411317 6 1 0 -6.651206 -1.366425 -1.979964 7 1 0 -8.504320 0.294922 -1.474483 8 1 0 -8.517590 1.398688 0.810000 9 1 0 -5.858320 -1.484219 0.411255 10 8 0 -5.301439 0.509091 0.472366 11 8 0 -4.165486 -1.014670 -0.636279 12 8 0 -6.081131 0.570099 -2.253379 13 1 0 -5.644835 1.259183 -1.723302 14 8 0 -8.362895 -1.384870 -0.236018 15 1 0 -9.209340 -1.231938 0.213409 16 6 0 -6.103140 2.191307 1.901641 17 8 0 -7.178686 2.722986 2.475646 18 8 0 -4.952211 2.531156 2.131930 19 6 0 -6.938068 3.784583 3.428718 20 1 0 -7.924968 4.078898 3.781871 21 1 0 -6.324225 3.415193 4.252839 22 1 0 -6.434181 4.621065 2.939597 23 6 0 -2.579129 -0.470076 -2.322988 24 6 0 -1.389963 -1.548524 -0.513242 25 6 0 -1.658260 -2.808639 -1.355502 26 6 0 -3.138115 -2.842464 -1.845478 27 6 0 -3.732822 -1.421222 -1.934569 28 1 0 -2.046733 -0.883210 -3.184832 29 1 0 -1.498469 -3.675144 -0.696080 30 1 0 -3.098584 -3.253605 -2.863484 31 1 0 -4.540761 -1.379129 -2.665433 32 1 0 -2.001130 -1.603090 0.394861 33 8 0 -1.700774 -0.342382 -1.203093 34 8 0 -0.048547 -1.486858 -0.038656 35 8 0 -0.828681 -2.863132 -2.498518 36 1 0 0.087634 -3.060969 -2.201810 37 8 0 -3.996697 -3.591797 -1.007625 38 1 0 -3.830724 -4.534257 -1.166082 39 6 0 -3.096687 0.917601 -2.677102 40 8 0 -3.348880 0.985607 -3.978058 41 8 0 -3.288346 1.821848 -1.879586 42 6 0 1.702825 0.032081 0.486411 43 6 0 3.764139 -1.155015 0.091512 44 6 0 3.340177 -1.049990 -1.386295 45 6 0 1.879192 -1.470341 -1.576956 46 6 0 0.923086 -0.633855 -0.666141 47 1 0 2.176512 0.941765 0.103278 48 1 0 3.989013 -1.722606 -1.960176 49 1 0 1.618800 -1.301779 -2.624948 50 1 0 0.423147 0.138055 -1.244649 51 1 0 4.072201 -2.172891 0.333455 52 8 0 2.688762 -0.860678 0.999528 53 8 0 4.827426 -0.257862 0.282814 54 8 0 3.432240 0.285654 -1.861455 55 1 0 4.313396 0.605478 -1.600728 56 8 0 1.729124 -2.873679 -1.343753 57 1 0 1.419950 -2.978228 -0.427040 58 6 0 0.685268 0.489023 1.540043 59 8 0 0.609239 0.028654 2.781168 60 8 0 -0.117834 1.343004 1.189268 61 6 0 1.348312 -1.082686 3.352828 62 1 0 1.254570 -1.966771 2.723047 63 1 0 2.396349 -0.821813 3.495540 64 1 0 0.865146 -1.248392 4.315954 65 6 0 7.213583 -0.591806 0.522753 66 6 0 7.553246 1.710186 1.035877 67 6 0 6.236637 1.807707 1.827679 68 6 0 5.825890 0.420211 2.367513 69 6 0 5.855073 -0.614154 1.229162 70 1 0 7.980516 -0.876744 1.260405 71 1 0 5.458921 2.151574 1.138522 72 1 0 6.544764 0.114658 3.136664 73 1 0 5.656136 -1.613283 1.628961 74 1 0 7.746714 2.643607 0.498277 75 8 0 7.494903 0.715462 0.018565 76 8 0 8.569534 1.443509 1.980579 77 1 0 9.429078 1.674606 1.595197 78 8 0 6.337909 2.790884 2.831501 79 1 0 7.135580 2.582164 3.347227 80 8 0 4.559344 0.437681 2.996284 81 1 0 3.897564 0.426358 2.283358 82 6 0 7.268757 -1.599228 -0.635371 83 8 0 8.335423 -1.616653 -1.446567 84 8 0 6.382357 -2.408125 -0.808372 85 6 0 9.509455 -0.809390 -1.251991 86 1 0 10.293042 -1.311132 -1.821114 87 1 0 9.347035 0.198348 -1.636360 88 1 0 9.799665 -0.763597 -0.198484 89 6 0 -3.991248 2.186837 -4.466999 90 1 0 -5.026760 2.206096 -4.120472 91 1 0 -3.454254 3.070815 -4.118807 92 1 0 -3.952901 2.109237 -5.552345 93 19 0 -2.703106 1.608802 0.765589 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1041039 0.0227332 0.0206649 Leave Link 202 at Thu Oct 23 06:17:32 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8756.8404430682 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:17:33 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.90D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 767 769 773 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:17:35 2014, MaxMem= 1048576000 cpu: 22.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:17:36 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.001125 -0.003268 0.003417 Rot= 1.000000 -0.000151 -0.000034 -0.000003 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87324946362 Leave Link 401 at Thu Oct 23 06:17:53 2014, MaxMem= 1048576000 cpu: 140.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09270568944 DIIS: error= 3.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09270568944 IErMin= 1 ErrMin= 3.76D-04 ErrMax= 3.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-04 BMatP= 6.31D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.76D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 RMSDP=4.64D-05 MaxDP=2.26D-03 OVMax= 3.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.64D-05 CP: 1.00D+00 E= -3496.09387043237 Delta-E= -0.001164742933 Rises=F Damp=F DIIS: error= 5.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09387043237 IErMin= 2 ErrMin= 5.58D-05 ErrMax= 5.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 6.31D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-01 0.106D+01 Coeff: -0.597D-01 0.106D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=9.05D-06 MaxDP=5.57D-04 DE=-1.16D-03 OVMax= 6.14D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.37D-06 CP: 1.00D+00 1.07D+00 E= -3496.09387438806 Delta-E= -0.000003955689 Rises=F Damp=F DIIS: error= 4.93D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.09387438806 IErMin= 3 ErrMin= 4.93D-05 ErrMax= 4.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 1.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-01 0.613D+00 0.433D+00 Coeff: -0.461D-01 0.613D+00 0.433D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=5.00D-06 MaxDP=4.44D-04 DE=-3.96D-06 OVMax= 4.06D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.40D-06 CP: 1.00D+00 1.09D+00 4.82D-01 E= -3496.09388634111 Delta-E= -0.000011953052 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09388634111 IErMin= 4 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-07 BMatP= 1.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01 0.171D+00 0.210D+00 0.633D+00 Coeff: -0.144D-01 0.171D+00 0.210D+00 0.633D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=1.19D-04 DE=-1.20D-05 OVMax= 1.73D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.98D-07 CP: 1.00D+00 1.09D+00 5.33D-01 7.78D-01 E= -3496.09388677852 Delta-E= -0.000000437411 Rises=F Damp=F DIIS: error= 6.85D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09388677852 IErMin= 5 ErrMin= 6.85D-06 ErrMax= 6.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 7.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-02 0.596D-01 0.998D-01 0.411D+00 0.435D+00 Coeff: -0.536D-02 0.596D-01 0.998D-01 0.411D+00 0.435D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=5.03D-07 MaxDP=6.26D-05 DE=-4.37D-07 OVMax= 9.09D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.85D-07 CP: 1.00D+00 1.09D+00 5.39D-01 8.35D-01 5.70D-01 E= -3496.09388693701 Delta-E= -0.000000158487 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09388693701 IErMin= 6 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 2.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-03 0.177D-02 0.176D-01 0.113D+00 0.230D+00 0.639D+00 Coeff: -0.438D-03 0.177D-02 0.176D-01 0.113D+00 0.230D+00 0.639D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=1.77D-05 DE=-1.58D-07 OVMax= 2.25D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 1.09D+00 5.43D-01 8.50D-01 6.21D-01 CP: 7.06D-01 E= -3496.09388694540 Delta-E= -0.000000008393 Rises=F Damp=F DIIS: error= 5.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09388694540 IErMin= 7 ErrMin= 5.68D-07 ErrMax= 5.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-03-0.638D-02-0.151D-02 0.178D-01 0.843D-01 0.372D+00 Coeff-Com: 0.533D+00 Coeff: 0.378D-03-0.638D-02-0.151D-02 0.178D-01 0.843D-01 0.372D+00 Coeff: 0.533D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=5.59D-08 MaxDP=3.98D-06 DE=-8.39D-09 OVMax= 6.23D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.50D-08 CP: 1.00D+00 1.09D+00 5.43D-01 8.53D-01 6.34D-01 CP: 7.71D-01 6.31D-01 E= -3496.09388694769 Delta-E= -0.000000002286 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09388694769 IErMin= 8 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-03-0.321D-02-0.207D-02-0.412D-03 0.226D-01 0.129D+00 Coeff-Com: 0.262D+00 0.593D+00 Coeff: 0.214D-03-0.321D-02-0.207D-02-0.412D-03 0.226D-01 0.129D+00 Coeff: 0.262D+00 0.593D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=1.62D-06 DE=-2.29D-09 OVMax= 3.34D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 1.09D+00 5.43D-01 8.53D-01 6.37D-01 CP: 7.84D-01 6.77D-01 7.90D-01 E= -3496.09388694795 Delta-E= -0.000000000262 Rises=F Damp=F DIIS: error= 8.82D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09388694795 IErMin= 9 ErrMin= 8.82D-08 ErrMax= 8.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-11 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.628D-04-0.815D-03-0.966D-03-0.328D-02-0.693D-03 0.144D-01 Coeff-Com: 0.683D-01 0.362D+00 0.561D+00 Coeff: 0.628D-04-0.815D-03-0.966D-03-0.328D-02-0.693D-03 0.144D-01 Coeff: 0.683D-01 0.362D+00 0.561D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=7.05D-09 MaxDP=6.35D-07 DE=-2.62D-10 OVMax= 1.74D-06 SCF Done: E(RB3LYP) = -3496.09388695 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0075 KE= 3.470109183016D+03 PE=-2.568723931497D+04 EE= 9.964195801936D+03 Leave Link 502 at Thu Oct 23 06:21:32 2014, MaxMem= 1048576000 cpu: 1744.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:21:33 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:21:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:22:44 2014, MaxMem= 1048576000 cpu: 571.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.75202913D+00 9.11254029D-01 3.42800853D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096083 -0.000177254 -0.000220686 2 6 0.000153716 0.000519520 -0.000263967 3 6 -0.000207768 -0.000315361 0.000297959 4 6 0.000035925 -0.000196287 -0.000020424 5 6 -0.000078667 0.000141469 0.000234426 6 1 0.000067226 0.000016288 -0.000044402 7 1 -0.000040630 -0.000018772 0.000014929 8 1 0.000033411 0.000041080 -0.000010193 9 1 0.000071078 -0.000037843 -0.000009148 10 8 -0.000190912 0.000409640 -0.000074545 11 8 0.000209935 -0.000964203 0.000597798 12 8 0.000032844 0.000162516 -0.000215982 13 1 -0.000047691 0.000002029 0.000047241 14 8 0.000112661 0.000144038 -0.000047800 15 1 -0.000003816 0.000012500 -0.000041775 16 6 0.000039369 -0.000188475 -0.000098014 17 8 -0.000046528 0.000063963 0.000072742 18 8 -0.000092333 0.000042844 0.000104790 19 6 -0.000003614 -0.000018372 -0.000026069 20 1 0.000001931 0.000014568 0.000003978 21 1 0.000004120 0.000012466 -0.000000520 22 1 0.000000925 0.000006904 -0.000005520 23 6 -0.000161581 -0.000130977 0.000252933 24 6 0.000327545 0.000067318 -0.000049156 25 6 -0.000133926 -0.000036565 -0.000098315 26 6 0.000069612 0.000182123 0.000113008 27 6 -0.000015804 0.000417514 -0.000345645 28 1 -0.000000897 -0.000032408 -0.000079878 29 1 -0.000055466 -0.000010367 0.000068965 30 1 -0.000023114 0.000040263 -0.000011137 31 1 0.000020639 -0.000021777 0.000010845 32 1 -0.000007279 -0.000032563 0.000091623 33 8 -0.000328070 0.000136299 -0.000245267 34 8 -0.000341303 -0.000433712 0.000212946 35 8 0.000001935 -0.000049601 0.000053099 36 1 0.000222240 0.000032275 -0.000249202 37 8 0.000017882 -0.000057846 0.000064998 38 1 -0.000025574 -0.000006445 -0.000027080 39 6 0.000624415 0.000145517 -0.000199958 40 8 -0.000210755 -0.000001400 0.000021029 41 8 -0.000256965 -0.000132228 0.000157879 42 6 0.000106452 -0.000060654 0.000005438 43 6 0.000139057 0.000021211 -0.000097496 44 6 -0.000004795 -0.000029254 0.000076617 45 6 -0.000041617 0.000468156 0.000106852 46 6 0.000045942 -0.000080652 -0.000254424 47 1 -0.000037273 0.000075674 -0.000029465 48 1 -0.000031308 -0.000021880 0.000003331 49 1 0.000050664 -0.000133574 0.000021076 50 1 0.000043518 0.000068088 -0.000008188 51 1 -0.000003862 0.000017462 0.000037932 52 8 -0.000060345 0.000144934 0.000037577 53 8 -0.000210259 0.000004208 -0.000027606 54 8 -0.000070732 0.000019738 -0.000009766 55 1 0.000012789 0.000018002 0.000033668 56 8 -0.000382760 -0.000252253 0.000042107 57 1 0.000231949 0.000003620 0.000036660 58 6 -0.000006156 -0.000203039 0.000076889 59 8 0.000182312 -0.000033160 -0.000025743 60 8 0.000412204 0.000218124 0.000067622 61 6 -0.000080503 0.000112123 -0.000074543 62 1 -0.000002724 0.000005585 -0.000002656 63 1 0.000018438 0.000060242 -0.000024082 64 1 -0.000001791 -0.000026015 0.000007490 65 6 -0.000014536 0.000109748 -0.000057234 66 6 -0.000010106 0.000055137 -0.000012380 67 6 -0.000019467 0.000000384 0.000019560 68 6 -0.000132749 -0.000041290 -0.000059738 69 6 0.000157434 0.000016831 0.000191291 70 1 0.000024557 -0.000036252 -0.000005361 71 1 -0.000001520 0.000004790 -0.000000934 72 1 -0.000023140 -0.000009532 0.000018229 73 1 0.000037280 -0.000011465 -0.000026767 74 1 0.000003952 -0.000002312 0.000016461 75 8 -0.000133923 -0.000043192 0.000113659 76 8 -0.000006795 -0.000021160 -0.000029924 77 1 0.000011526 0.000027247 0.000014539 78 8 0.000010668 0.000019248 -0.000033174 79 1 -0.000001636 -0.000014161 0.000012342 80 8 0.000073690 -0.000009223 0.000022469 81 1 -0.000021749 -0.000000919 -0.000002903 82 6 0.000098169 0.000005083 -0.000042727 83 8 -0.000170161 -0.000070454 0.000014436 84 8 0.000058046 -0.000034490 -0.000037899 85 6 0.000126876 0.000005732 -0.000007790 86 1 -0.000012598 -0.000024710 -0.000000560 87 1 0.000020102 -0.000040152 0.000008268 88 1 -0.000002362 0.000005235 -0.000029954 89 6 0.000051817 -0.000001187 -0.000091630 90 1 -0.000016818 -0.000030351 0.000006255 91 1 -0.000004841 -0.000008441 -0.000004418 92 1 -0.000004820 0.000004509 0.000006290 93 19 -0.000276894 -0.000000019 -0.000036197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964203 RMS 0.000144722 Leave Link 716 at Thu Oct 23 06:22:45 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001841725 RMS 0.000188761 Search for a local minimum. Step number 44 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18876D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 DE= -1.77D-05 DEPred=-2.43D-05 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-02 DXNew= 7.1973D-01 2.0269D-01 Trust test= 7.31D-01 RLast= 6.76D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 -1 1 1 1 -1 1 0 1 0 0 0 1 1 0 1 -1 1 ITU= 0 1 0 1 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00138 0.00321 0.00378 0.00421 0.00436 Eigenvalues --- 0.00504 0.00531 0.00615 0.00621 0.00730 Eigenvalues --- 0.00795 0.00851 0.01046 0.01208 0.01339 Eigenvalues --- 0.01367 0.01376 0.01445 0.01488 0.01530 Eigenvalues --- 0.01557 0.01563 0.01578 0.01583 0.01605 Eigenvalues --- 0.01683 0.01707 0.01725 0.01778 0.01879 Eigenvalues --- 0.01984 0.02043 0.02075 0.02134 0.02296 Eigenvalues --- 0.02339 0.02420 0.02477 0.02593 0.02855 Eigenvalues --- 0.02913 0.03008 0.03059 0.03267 0.03432 Eigenvalues --- 0.03631 0.03716 0.03847 0.04027 0.04117 Eigenvalues --- 0.04369 0.04446 0.04555 0.04594 0.04678 Eigenvalues --- 0.04706 0.04753 0.04844 0.04883 0.04934 Eigenvalues --- 0.04973 0.05152 0.05229 0.05281 0.05293 Eigenvalues --- 0.05329 0.05416 0.05465 0.05547 0.05670 Eigenvalues --- 0.05821 0.05859 0.05934 0.06116 0.06289 Eigenvalues --- 0.06541 0.06607 0.06626 0.06662 0.06764 Eigenvalues --- 0.06879 0.06957 0.07060 0.07101 0.07154 Eigenvalues --- 0.07212 0.07385 0.07479 0.07549 0.07709 Eigenvalues --- 0.07793 0.07820 0.08109 0.08578 0.08854 Eigenvalues --- 0.09102 0.09202 0.09358 0.09993 0.10194 Eigenvalues --- 0.10292 0.10305 0.10353 0.10486 0.10702 Eigenvalues --- 0.10769 0.10821 0.10857 0.10943 0.11133 Eigenvalues --- 0.11667 0.11789 0.12696 0.12730 0.12977 Eigenvalues --- 0.13861 0.14444 0.14909 0.15323 0.15780 Eigenvalues --- 0.15911 0.15947 0.15948 0.15973 0.15985 Eigenvalues --- 0.15993 0.15995 0.15998 0.16001 0.16002 Eigenvalues --- 0.16003 0.16006 0.16011 0.16014 0.16022 Eigenvalues --- 0.16043 0.16055 0.16130 0.16190 0.16286 Eigenvalues --- 0.16732 0.16976 0.17158 0.17493 0.17759 Eigenvalues --- 0.18075 0.18136 0.18601 0.19109 0.19495 Eigenvalues --- 0.19701 0.20024 0.20301 0.20434 0.20798 Eigenvalues --- 0.21302 0.21506 0.21988 0.22940 0.23661 Eigenvalues --- 0.23828 0.24283 0.24541 0.24806 0.24880 Eigenvalues --- 0.25002 0.25146 0.25199 0.25374 0.25539 Eigenvalues --- 0.25689 0.25893 0.26104 0.26276 0.26420 Eigenvalues --- 0.26550 0.26609 0.26852 0.27022 0.27537 Eigenvalues --- 0.27668 0.28360 0.28486 0.29044 0.29340 Eigenvalues --- 0.29761 0.30167 0.30903 0.31081 0.31360 Eigenvalues --- 0.31398 0.31458 0.31535 0.31673 0.31721 Eigenvalues --- 0.31745 0.31762 0.31785 0.31826 0.31912 Eigenvalues --- 0.31930 0.31952 0.31963 0.32050 0.32167 Eigenvalues --- 0.32290 0.33053 0.33988 0.34003 0.34027 Eigenvalues --- 0.34060 0.34130 0.34183 0.34232 0.34243 Eigenvalues --- 0.34250 0.34253 0.34319 0.34382 0.34398 Eigenvalues --- 0.35152 0.36927 0.38435 0.39081 0.39642 Eigenvalues --- 0.39894 0.40579 0.40835 0.41400 0.41814 Eigenvalues --- 0.42410 0.42433 0.42976 0.43089 0.43165 Eigenvalues --- 0.43401 0.43952 0.44068 0.44078 0.44255 Eigenvalues --- 0.44601 0.45283 0.45672 0.45785 0.45894 Eigenvalues --- 0.46087 0.46663 0.47410 0.49526 0.50551 Eigenvalues --- 0.52296 0.52810 0.53869 0.54221 0.55424 Eigenvalues --- 0.55565 0.56578 0.57583 0.57678 0.57843 Eigenvalues --- 0.58085 0.58189 0.58283 0.58430 0.59797 Eigenvalues --- 0.69941 0.72901 0.76674 0.94119 0.96375 Eigenvalues --- 0.98173 1.11327 4.34085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-1.31424819D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.13D-05 SmlDif= 1.00D-05 RMS Error= 0.1903135477D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.91351 0.17007 -0.14035 0.02464 0.03214 Iteration 1 RMS(Cart)= 0.00719804 RMS(Int)= 0.00000945 Iteration 2 RMS(Cart)= 0.00002249 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ITry= 1 IFail=0 DXMaxC= 3.28D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53526 -0.00022 -0.00003 -0.00007 -0.00010 2.53516 R2 2.58881 0.00017 -0.00007 0.00011 0.00004 2.58886 R3 2.82407 -0.00007 -0.00002 0.00027 0.00025 2.82431 R4 7.12993 -0.00028 0.00018 -0.00092 -0.00074 7.12919 R5 2.88768 0.00009 0.00002 0.00025 0.00027 2.88795 R6 2.07044 0.00000 0.00001 -0.00006 -0.00005 2.07039 R7 2.74496 0.00028 -0.00007 0.00026 0.00019 2.74516 R8 2.62900 0.00037 -0.00001 -0.00003 -0.00004 2.62896 R9 2.91757 -0.00005 0.00006 -0.00047 -0.00040 2.91717 R10 2.06567 0.00000 -0.00001 0.00005 0.00004 2.06571 R11 2.67982 0.00022 0.00002 0.00016 0.00017 2.67999 R12 2.85277 -0.00007 0.00003 0.00017 0.00020 2.85297 R13 2.07718 0.00001 0.00000 0.00002 0.00002 2.07720 R14 2.69826 -0.00020 0.00000 -0.00043 -0.00042 2.69783 R15 2.04924 -0.00001 0.00001 -0.00003 -0.00002 2.04922 R16 2.69777 0.00019 -0.00001 0.00004 0.00004 2.69781 R17 1.83816 0.00001 0.00001 -0.00004 -0.00004 1.83813 R18 1.83395 -0.00001 0.00000 -0.00008 -0.00008 1.83387 R19 2.51338 0.00009 0.00007 -0.00032 -0.00025 2.51313 R20 2.30915 0.00000 -0.00001 -0.00014 -0.00015 2.30900 R21 6.86315 -0.00007 0.00032 -0.00150 -0.00119 6.86197 R22 2.73406 -0.00001 0.00000 0.00017 0.00017 2.73422 R23 5.26963 0.00010 0.00020 -0.00117 -0.00097 5.26866 R24 2.05738 0.00000 0.00000 -0.00001 -0.00001 2.05737 R25 2.06355 0.00000 0.00000 -0.00003 -0.00003 2.06352 R26 2.06391 0.00000 -0.00001 -0.00002 -0.00003 2.06388 R27 2.91934 0.00006 -0.00006 -0.00073 -0.00078 2.91856 R28 2.06742 0.00007 0.00000 0.00018 0.00018 2.06759 R29 2.70038 0.00016 0.00001 -0.00005 -0.00003 2.70034 R30 2.87767 -0.00005 0.00003 -0.00006 -0.00003 2.87764 R31 2.90875 0.00003 0.00007 0.00021 0.00028 2.90903 R32 2.07109 0.00008 0.00000 0.00015 0.00015 2.07123 R33 2.69064 0.00039 0.00008 0.00088 0.00096 2.69160 R34 2.69141 0.00013 -0.00003 -0.00110 -0.00112 2.69028 R35 2.94651 -0.00022 -0.00003 -0.00020 -0.00022 2.94629 R36 2.07973 0.00004 0.00001 0.00004 0.00005 2.07978 R37 2.67091 0.00029 0.00003 0.00018 0.00021 2.67112 R38 2.91627 -0.00018 -0.00003 -0.00002 -0.00006 2.91622 R39 2.07607 0.00000 0.00001 0.00003 0.00004 2.07610 R40 2.67292 0.00006 0.00000 -0.00008 -0.00008 2.67283 R41 2.06032 -0.00002 0.00001 0.00001 0.00001 2.06033 R42 2.71583 0.00039 0.00003 -0.00007 -0.00003 2.71580 R43 1.85810 0.00012 -0.00001 0.00008 0.00007 1.85817 R44 1.83302 0.00001 0.00000 -0.00006 -0.00007 1.83296 R45 2.50751 0.00009 0.00002 -0.00022 -0.00019 2.50732 R46 2.30703 0.00005 0.00001 0.00028 0.00030 2.30733 R47 2.73499 0.00000 -0.00002 -0.00004 -0.00006 2.73493 R48 2.91523 0.00055 0.00008 0.00062 0.00070 2.91593 R49 2.06897 0.00006 0.00002 -0.00004 -0.00002 2.06894 R50 2.69402 -0.00006 0.00000 0.00008 0.00008 2.69410 R51 2.89958 -0.00029 0.00004 -0.00008 -0.00004 2.89953 R52 2.91207 -0.00017 0.00001 -0.00004 -0.00003 2.91204 R53 2.06102 -0.00001 0.00004 -0.00002 0.00002 2.06104 R54 2.71724 -0.00014 -0.00010 0.00045 0.00035 2.71760 R55 2.65374 -0.00017 0.00002 -0.00058 -0.00055 2.65319 R56 2.89537 -0.00010 -0.00005 0.00011 0.00006 2.89543 R57 2.07245 -0.00001 -0.00001 0.00008 0.00007 2.07252 R58 2.68461 0.00003 -0.00001 -0.00009 -0.00011 2.68450 R59 2.95392 -0.00021 -0.00024 0.00011 -0.00014 2.95379 R60 2.06535 -0.00005 0.00001 -0.00008 -0.00007 2.06528 R61 2.70321 0.00027 0.00005 0.00029 0.00034 2.70355 R62 2.05316 0.00003 -0.00001 0.00014 0.00013 2.05329 R63 2.72447 0.00014 -0.00002 0.00046 0.00044 2.72491 R64 1.83868 0.00003 -0.00001 0.00000 0.00000 1.83867 R65 1.83885 -0.00004 0.00001 -0.00021 -0.00020 1.83866 R66 2.50566 -0.00016 -0.00007 0.00013 0.00006 2.50572 R67 2.31235 -0.00014 -0.00001 -0.00016 -0.00016 2.31219 R68 2.74375 -0.00018 -0.00002 -0.00021 -0.00023 2.74352 R69 2.05886 0.00000 0.00000 0.00003 0.00003 2.05890 R70 2.05868 0.00003 -0.00001 0.00001 0.00000 2.05868 R71 2.06017 0.00001 0.00000 0.00003 0.00003 2.06019 R72 2.89385 0.00002 -0.00006 0.00028 0.00022 2.89407 R73 2.08171 0.00002 0.00000 0.00006 0.00005 2.08176 R74 2.70059 -0.00004 0.00001 -0.00008 -0.00008 2.70051 R75 2.90256 0.00018 0.00005 0.00028 0.00033 2.90289 R76 2.90915 0.00000 0.00005 0.00002 0.00007 2.90922 R77 2.06812 -0.00001 0.00001 0.00000 0.00001 2.06813 R78 2.69099 0.00004 0.00002 -0.00002 0.00000 2.69099 R79 2.67008 -0.00001 0.00000 -0.00004 -0.00004 2.67004 R80 2.91856 -0.00001 0.00000 0.00006 0.00006 2.91862 R81 2.06839 0.00000 0.00002 0.00000 0.00001 2.06840 R82 2.66214 -0.00001 0.00000 -0.00009 -0.00009 2.66204 R83 2.90711 -0.00006 -0.00012 0.00009 -0.00003 2.90708 R84 2.07159 0.00000 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1.57621 0.00004 0.00049 0.00322 0.00371 1.57992 D160 0.97627 -0.00001 0.00041 0.00015 0.00056 0.97683 D161 3.06743 0.00005 0.00053 0.00044 0.00098 3.06841 D162 -1.19440 0.00004 0.00083 -0.00105 -0.00022 -1.19462 D163 3.04154 -0.00003 0.00041 0.00016 0.00057 3.04211 D164 -1.15048 0.00003 0.00053 0.00045 0.00099 -1.14949 D165 0.87087 0.00002 0.00083 -0.00105 -0.00021 0.87066 D166 -1.14469 -0.00001 0.00050 0.00020 0.00070 -1.14399 D167 0.94647 0.00005 0.00062 0.00050 0.00112 0.94759 D168 2.96782 0.00004 0.00092 -0.00100 -0.00008 2.96774 D169 0.85582 -0.00002 -0.00014 -0.00137 -0.00151 0.85431 D170 2.97401 -0.00001 -0.00030 -0.00124 -0.00155 2.97247 D171 -1.23489 -0.00003 -0.00029 -0.00131 -0.00160 -1.23649 D172 -2.37057 -0.00027 0.00028 0.00056 0.00084 -2.36973 D173 -0.32894 0.00012 -0.00004 0.00063 0.00059 -0.32835 D174 1.78132 0.00005 0.00016 -0.00006 0.00009 1.78141 D175 1.83794 -0.00031 0.00014 0.00048 0.00061 1.83855 D176 -2.40361 0.00008 -0.00019 0.00055 0.00037 -2.40325 D177 -0.29335 0.00002 0.00001 -0.00014 -0.00014 -0.29349 D178 -0.21015 -0.00022 0.00006 0.00140 0.00146 -0.20869 D179 1.83148 0.00017 -0.00026 0.00148 0.00122 1.83270 D180 -2.34144 0.00011 -0.00007 0.00078 0.00072 -2.34073 D181 1.69747 -0.00005 -0.00054 -0.00798 -0.00852 1.68895 D182 -0.47203 -0.00024 -0.00028 -0.00880 -0.00908 -0.48111 D183 -2.55031 -0.00012 -0.00029 -0.00876 -0.00905 -2.55936 D184 2.16177 0.00002 0.00058 0.00258 0.00316 2.16493 D185 -2.02947 0.00011 0.00031 0.00288 0.00319 -2.02628 D186 0.05785 0.00007 0.00040 0.00335 0.00375 0.06160 D187 -0.13015 -0.00008 0.00005 0.00122 0.00127 -0.12888 D188 3.00506 0.00020 -0.00087 0.00107 0.00020 3.00526 D189 -0.89593 0.00003 -0.00053 0.00150 0.00097 -0.89496 D190 1.25298 -0.00001 -0.00052 0.00151 0.00099 1.25397 D191 -2.96229 0.00001 -0.00051 0.00139 0.00089 -2.96140 D192 -3.13137 0.00000 -0.00096 0.00131 0.00035 -3.13102 D193 1.08780 0.00001 -0.00070 0.00075 0.00005 1.08785 D194 -1.03220 0.00000 -0.00072 0.00051 -0.00022 -1.03242 D195 1.06152 0.00002 -0.00090 0.00110 0.00020 1.06172 D196 -1.00250 0.00003 -0.00064 0.00055 -0.00009 -1.00259 D197 -3.12249 0.00002 -0.00067 0.00030 -0.00036 -3.12285 D198 -1.06194 -0.00006 -0.00095 0.00097 0.00002 -1.06192 D199 -3.12596 -0.00005 -0.00069 0.00041 -0.00028 -3.12624 D200 1.03723 -0.00006 -0.00072 0.00017 -0.00055 1.03668 D201 1.05871 -0.00004 0.00017 -0.00028 -0.00011 1.05860 D202 -1.01186 -0.00001 0.00025 -0.00055 -0.00030 -1.01216 D203 -3.07402 -0.00006 0.00014 -0.00034 -0.00020 -3.07421 D204 3.02442 0.00005 -0.00022 0.00344 0.00322 3.02764 D205 -0.15535 0.00001 0.00009 0.00283 0.00292 -0.15243 D206 -1.19265 0.00003 -0.00022 0.00349 0.00327 -1.18937 D207 1.91077 -0.00002 0.00008 0.00289 0.00297 1.91374 D208 0.88640 0.00012 -0.00009 0.00361 0.00352 0.88992 D209 -2.29337 0.00007 0.00021 0.00301 0.00322 -2.29015 D210 2.95612 -0.00001 -0.00016 0.00018 0.00002 2.95615 D211 0.89560 0.00000 -0.00016 0.00006 -0.00011 0.89550 D212 -1.12299 0.00001 -0.00018 0.00002 -0.00016 -1.12315 D213 0.92714 -0.00001 -0.00023 0.00019 -0.00003 0.92711 D214 -1.13338 0.00000 -0.00023 0.00007 -0.00016 -1.13354 D215 3.13122 0.00000 -0.00025 0.00003 -0.00022 3.13100 D216 -1.21704 -0.00002 -0.00021 0.00006 -0.00015 -1.21719 D217 3.00563 -0.00001 -0.00022 -0.00006 -0.00028 3.00535 D218 0.98704 0.00000 -0.00024 -0.00010 -0.00033 0.98670 D219 -1.02652 -0.00004 0.00024 -0.00033 -0.00009 -1.02662 D220 -3.11648 -0.00002 0.00018 -0.00024 -0.00006 -3.11654 D221 1.06149 -0.00002 0.00022 -0.00020 0.00002 1.06151 D222 -2.80201 0.00002 -0.00012 0.00214 0.00202 -2.79999 D223 -0.70055 0.00001 -0.00015 0.00202 0.00187 -0.69867 D224 1.33606 0.00003 -0.00017 0.00207 0.00190 1.33796 D225 -0.88367 0.00003 -0.00019 -0.00001 -0.00020 -0.88387 D226 1.18939 0.00001 -0.00017 -0.00044 -0.00061 1.18877 D227 -3.04605 0.00000 -0.00006 -0.00115 -0.00122 -3.04727 D228 1.17066 0.00001 -0.00021 0.00007 -0.00014 1.17051 D229 -3.03947 0.00000 -0.00019 -0.00036 -0.00056 -3.04003 D230 -0.99172 -0.00001 -0.00008 -0.00108 -0.00116 -0.99288 D231 -3.05861 0.00002 -0.00019 0.00027 0.00008 -3.05853 D232 -0.98556 0.00001 -0.00017 -0.00016 -0.00033 -0.98589 D233 1.06219 -0.00001 -0.00006 -0.00088 -0.00094 1.06126 D234 -0.92171 -0.00002 0.00010 -0.00073 -0.00062 -0.92233 D235 1.25386 -0.00001 0.00007 -0.00104 -0.00098 1.25289 D236 -2.95548 -0.00001 0.00010 -0.00078 -0.00068 -2.95616 D237 -1.14954 0.00002 0.00085 0.00021 0.00106 -1.14848 D238 0.92728 0.00001 0.00064 -0.00016 0.00048 0.92776 D239 3.04918 0.00001 0.00068 -0.00007 0.00061 3.04979 D240 3.05934 0.00001 0.00083 0.00070 0.00153 3.06088 D241 -1.14702 0.00000 0.00062 0.00033 0.00095 -1.14607 D242 0.97488 0.00000 0.00066 0.00042 0.00108 0.97596 D243 1.03040 0.00003 0.00082 0.00108 0.00191 1.03230 D244 3.10722 0.00002 0.00061 0.00071 0.00133 3.10854 D245 -1.05407 0.00002 0.00066 0.00080 0.00145 -1.05261 D246 1.37414 -0.00001 -0.00039 0.00004 -0.00035 1.37379 D247 -0.77997 0.00000 -0.00022 -0.00077 -0.00099 -0.78096 D248 -2.83505 0.00001 -0.00026 -0.00055 -0.00081 -2.83587 D249 0.08620 0.00006 0.00032 -0.00003 0.00029 0.08648 D250 -3.01804 0.00010 0.00003 0.00054 0.00057 -3.01747 D251 2.78270 -0.00002 0.00000 0.00043 0.00043 2.78313 D252 -1.42450 -0.00003 -0.00002 0.00047 0.00046 -1.42404 D253 0.71641 0.00000 0.00004 0.00035 0.00039 0.71680 Item Value Threshold Converged? Maximum Force 0.001842 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.032758 0.001800 NO RMS Displacement 0.007201 0.001200 NO Predicted change in Energy=-9.493896D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:22:45 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.441292 1.133130 0.904111 2 6 0 -5.474907 -0.723020 -0.273080 3 6 0 -6.502290 -0.469324 -1.375637 4 6 0 -7.849740 -0.140783 -0.697815 5 6 0 -7.660034 0.866001 0.411093 6 1 0 -6.648352 -1.373166 -1.972850 7 1 0 -8.504577 0.285522 -1.470935 8 1 0 -8.515631 1.401785 0.807096 9 1 0 -5.853940 -1.483896 0.418110 10 8 0 -5.299330 0.509953 0.474725 11 8 0 -4.163471 -1.016624 -0.632704 12 8 0 -6.082466 0.563812 -2.251790 13 1 0 -5.646250 1.254664 -1.723989 14 8 0 -8.358198 -1.388286 -0.225225 15 1 0 -9.205306 -1.235155 0.222788 16 6 0 -6.102069 2.198644 1.895738 17 8 0 -7.177957 2.731860 2.467364 18 8 0 -4.951456 2.539904 2.125094 19 6 0 -6.938120 3.797644 3.416085 20 1 0 -7.925247 4.092635 3.768024 21 1 0 -6.323941 3.432096 4.241646 22 1 0 -6.434884 4.632415 2.923420 23 6 0 -2.580433 -0.471022 -2.322185 24 6 0 -1.389384 -1.547757 -0.512814 25 6 0 -1.656594 -2.808032 -1.355453 26 6 0 -3.136805 -2.843246 -1.843875 27 6 0 -3.732689 -1.422461 -1.931864 28 1 0 -2.048865 -0.884591 -3.184451 29 1 0 -1.495110 -3.674359 -0.696168 30 1 0 -3.097756 -3.253445 -2.862302 31 1 0 -4.541807 -1.381139 -2.661477 32 1 0 -2.000980 -1.602551 0.395081 33 8 0 -1.700818 -0.341653 -1.203496 34 8 0 -0.048796 -1.484579 -0.037869 35 8 0 -0.827981 -2.860949 -2.499380 36 1 0 0.088849 -3.059142 -2.204374 37 8 0 -3.993948 -3.594102 -1.005987 38 1 0 -3.828397 -4.536241 -1.166570 39 6 0 -3.099057 0.916148 -2.676662 40 8 0 -3.352573 0.983891 -3.977271 41 8 0 -3.291487 1.820015 -1.878662 42 6 0 1.703552 0.033766 0.486149 43 6 0 3.763910 -1.155535 0.092107 44 6 0 3.340102 -1.049525 -1.385659 45 6 0 1.878932 -1.469179 -1.576708 46 6 0 0.922944 -0.632355 -0.666204 47 1 0 2.178348 0.942635 0.102489 48 1 0 3.988631 -1.722172 -1.959919 49 1 0 1.619039 -1.300871 -2.624828 50 1 0 0.423367 0.139800 -1.244827 51 1 0 4.070622 -2.173830 0.334048 52 8 0 2.688246 -0.860155 0.999741 53 8 0 4.827842 -0.259748 0.284066 54 8 0 3.432732 0.286359 -1.859866 55 1 0 4.313417 0.606287 -1.597687 56 8 0 1.728056 -2.872797 -1.344608 57 1 0 1.426315 -2.978446 -0.425658 58 6 0 0.687088 0.492822 1.539882 59 8 0 0.607496 0.028939 2.779509 60 8 0 -0.112103 1.351053 1.190853 61 6 0 1.341626 -1.086970 3.348323 62 1 0 1.246095 -1.968305 2.714936 63 1 0 2.390202 -0.829927 3.493993 64 1 0 0.856154 -1.254765 4.309942 65 6 0 7.214655 -0.589911 0.518140 66 6 0 7.549820 1.710395 1.042582 67 6 0 6.234699 1.800833 1.837762 68 6 0 5.828644 0.409493 2.371301 69 6 0 5.857633 -0.618733 1.227417 70 1 0 7.983988 -0.877205 1.252415 71 1 0 5.454651 2.146505 1.152143 72 1 0 6.550525 0.101738 3.136783 73 1 0 5.661516 -1.620444 1.622110 74 1 0 7.739878 2.647025 0.509355 75 8 0 7.491640 0.720696 0.020373 76 8 0 8.568843 1.441500 1.983668 77 1 0 9.426813 1.678247 1.598298 78 8 0 6.336107 2.778964 2.846419 79 1 0 7.135054 2.568944 3.359582 80 8 0 4.564271 0.420347 3.004424 81 1 0 3.899724 0.411800 2.294039 82 6 0 7.269388 -1.591524 -0.645261 83 8 0 8.335620 -1.605592 -1.456898 84 8 0 6.382871 -2.399474 -0.822169 85 6 0 9.510376 -0.800260 -1.258692 86 1 0 10.293121 -1.299538 -1.831122 87 1 0 9.348492 0.209710 -1.637376 88 1 0 9.801277 -0.760434 -0.205149 89 6 0 -3.996454 2.184343 -4.466040 90 1 0 -5.031680 2.202637 -4.118505 91 1 0 -3.460212 3.068971 -4.118343 92 1 0 -3.958914 2.106465 -5.551371 93 19 0 -2.701966 1.612970 0.763539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1040932 0.0227362 0.0206671 Leave Link 202 at Thu Oct 23 06:22:45 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8756.9851981746 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:22:45 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.90D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 767 769 773 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:22:48 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:22:48 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.000423 0.000788 0.000100 Rot= 1.000000 -0.000050 -0.000021 0.000005 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87324751376 Leave Link 401 at Thu Oct 23 06:23:06 2014, MaxMem= 1048576000 cpu: 140.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09367226434 DIIS: error= 1.63D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09367226434 IErMin= 1 ErrMin= 1.63D-04 ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 1.20D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=1.50D-03 OVMax= 1.54D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.09D-05 CP: 1.00D+00 E= -3496.09389585580 Delta-E= -0.000223591460 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09389585580 IErMin= 2 ErrMin= 2.33D-05 ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 1.20D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-01 0.105D+01 Coeff: -0.538D-01 0.105D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=4.47D-06 MaxDP=3.45D-04 DE=-2.24D-04 OVMax= 4.11D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.18D-06 CP: 1.00D+00 1.08D+00 E= -3496.09389545291 Delta-E= 0.000000402890 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09389585580 IErMin= 2 ErrMin= 2.33D-05 ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-06 BMatP= 2.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-01 0.652D+00 0.397D+00 Coeff: -0.489D-01 0.652D+00 0.397D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.54D-06 MaxDP=2.59D-04 DE= 4.03D-07 OVMax= 3.57D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 1.09D+00 4.74D-01 E= -3496.09389920185 Delta-E= -0.000003748943 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09389920185 IErMin= 4 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 2.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-01 0.230D+00 0.205D+00 0.584D+00 Coeff: -0.192D-01 0.230D+00 0.205D+00 0.584D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=6.35D-07 MaxDP=8.39D-05 DE=-3.75D-06 OVMax= 1.17D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.16D-07 CP: 1.00D+00 1.09D+00 5.01D-01 7.17D-01 E= -3496.09389931926 Delta-E= -0.000000117405 Rises=F Damp=F DIIS: error= 4.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09389931926 IErMin= 5 ErrMin= 4.80D-06 ErrMax= 4.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-08 BMatP= 2.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-02 0.620D-01 0.795D-01 0.386D+00 0.478D+00 Coeff: -0.579D-02 0.620D-01 0.795D-01 0.386D+00 0.478D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=2.70D-05 DE=-1.17D-07 OVMax= 4.45D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 1.09D+00 5.10D-01 7.88D-01 6.20D-01 E= -3496.09389936283 Delta-E= -0.000000043570 Rises=F Damp=F DIIS: error= 9.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09389936283 IErMin= 6 ErrMin= 9.52D-07 ErrMax= 9.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-09 BMatP= 5.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-03 0.114D-02 0.130D-01 0.113D+00 0.221D+00 0.652D+00 Coeff: -0.425D-03 0.114D-02 0.130D-01 0.113D+00 0.221D+00 0.652D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=6.72D-08 MaxDP=5.67D-06 DE=-4.36D-08 OVMax= 7.08D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.57D-08 CP: 1.00D+00 1.09D+00 5.13D-01 8.04D-01 6.56D-01 CP: 7.40D-01 E= -3496.09389936445 Delta-E= -0.000000001619 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09389936445 IErMin= 7 ErrMin= 3.36D-07 ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-10 BMatP= 2.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-03-0.579D-02-0.688D-03 0.247D-01 0.762D-01 0.367D+00 Coeff-Com: 0.538D+00 Coeff: 0.330D-03-0.579D-02-0.688D-03 0.247D-01 0.762D-01 0.367D+00 Coeff: 0.538D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=1.98D-06 DE=-1.62D-09 OVMax= 3.28D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.09D+00 5.13D-01 8.07D-01 6.64D-01 CP: 7.78D-01 6.08D-01 E= -3496.09389936500 Delta-E= -0.000000000555 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09389936500 IErMin= 8 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-11 BMatP= 4.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.332D-02-0.175D-02 0.110D-02 0.168D-01 0.124D+00 Coeff-Com: 0.286D+00 0.577D+00 Coeff: 0.224D-03-0.332D-02-0.175D-02 0.110D-02 0.168D-01 0.124D+00 Coeff: 0.286D+00 0.577D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=9.13D-09 MaxDP=9.75D-07 DE=-5.55D-10 OVMax= 1.37D-06 SCF Done: E(RB3LYP) = -3496.09389937 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0075 KE= 3.470108631725D+03 PE=-2.568753112833D+04 EE= 9.964343399066D+03 Leave Link 502 at Thu Oct 23 06:26:20 2014, MaxMem= 1048576000 cpu: 1546.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:26:21 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:26:21 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:27:32 2014, MaxMem= 1048576000 cpu: 570.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.75170423D+00 9.12987436D-01 3.33093747D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177785 -0.000145268 -0.000051604 2 6 0.000112983 0.000384648 -0.000333728 3 6 -0.000213164 -0.000263315 0.000327354 4 6 0.000040384 -0.000096567 -0.000010576 5 6 -0.000103267 0.000110052 0.000136977 6 1 0.000029829 0.000025349 -0.000008879 7 1 -0.000018180 -0.000013074 0.000023761 8 1 0.000031512 0.000029483 -0.000009895 9 1 -0.000013781 -0.000008196 -0.000019924 10 8 -0.000191352 0.000374175 -0.000283748 11 8 0.000131288 -0.000852398 0.000670456 12 8 0.000101480 0.000128294 -0.000182694 13 1 -0.000054513 0.000024663 0.000057253 14 8 0.000071439 0.000047619 -0.000018531 15 1 -0.000037274 0.000001301 -0.000012649 16 6 -0.000007115 -0.000334332 -0.000159618 17 8 -0.000121627 0.000170215 0.000143020 18 8 0.000034025 0.000084697 0.000101239 19 6 -0.000017913 -0.000055966 -0.000056116 20 1 0.000002642 0.000016547 0.000005838 21 1 0.000004623 0.000012627 0.000007892 22 1 0.000002609 0.000017592 -0.000004227 23 6 0.000010096 0.000072040 0.000106466 24 6 0.000234454 0.000158266 -0.000207560 25 6 -0.000024502 -0.000011638 -0.000001453 26 6 0.000073065 0.000172673 -0.000009418 27 6 -0.000094777 0.000302025 -0.000322519 28 1 -0.000003238 0.000005944 -0.000028413 29 1 -0.000045528 -0.000016883 0.000014623 30 1 -0.000029539 0.000023495 0.000002419 31 1 0.000037679 -0.000007734 0.000041819 32 1 0.000003236 -0.000040452 0.000010656 33 8 -0.000321083 -0.000065733 -0.000146587 34 8 -0.000130519 -0.000344801 0.000297870 35 8 -0.000055825 -0.000069529 0.000040467 36 1 0.000115168 0.000026160 -0.000073529 37 8 0.000002204 -0.000006112 0.000087468 38 1 -0.000008245 -0.000029644 -0.000022025 39 6 0.000454065 0.000189691 0.000001972 40 8 -0.000133110 -0.000028719 -0.000012387 41 8 -0.000215694 -0.000166448 -0.000057914 42 6 0.000034149 -0.000063128 -0.000055320 43 6 0.000092609 0.000077576 -0.000089358 44 6 0.000011649 -0.000105985 0.000036965 45 6 -0.000007565 0.000364444 0.000027861 46 6 0.000119279 0.000003494 -0.000088467 47 1 -0.000044696 0.000027031 -0.000027170 48 1 -0.000035441 0.000021030 0.000022696 49 1 0.000042530 -0.000084471 0.000028164 50 1 0.000039376 0.000025700 0.000003233 51 1 -0.000002541 -0.000016033 0.000031281 52 8 0.000054694 0.000109376 0.000057140 53 8 -0.000126949 0.000092842 0.000102431 54 8 -0.000071071 0.000040158 -0.000036101 55 1 0.000045934 -0.000005562 0.000027966 56 8 -0.000271964 -0.000102282 0.000046478 57 1 0.000133731 -0.000049127 0.000041151 58 6 -0.000042246 -0.000298963 0.000036831 59 8 0.000198066 -0.000040308 0.000054728 60 8 0.000222770 0.000256665 -0.000088351 61 6 -0.000104832 0.000123509 -0.000075122 62 1 0.000016149 0.000008243 0.000024345 63 1 0.000013139 -0.000003576 0.000010016 64 1 0.000005075 -0.000026450 0.000004016 65 6 -0.000032692 0.000079658 0.000023027 66 6 -0.000015539 0.000077147 0.000002500 67 6 -0.000016677 -0.000053286 -0.000014640 68 6 -0.000065219 -0.000027072 -0.000020705 69 6 0.000112785 -0.000012334 0.000061947 70 1 -0.000004010 0.000001498 0.000009377 71 1 0.000001847 -0.000005809 0.000004497 72 1 0.000001169 -0.000020905 -0.000009848 73 1 0.000005912 -0.000016786 -0.000018302 74 1 -0.000003462 -0.000017728 0.000003693 75 8 0.000012066 -0.000095631 -0.000036907 76 8 -0.000025118 -0.000030094 0.000004778 77 1 0.000032944 0.000017016 -0.000010082 78 8 -0.000025284 0.000036129 -0.000035991 79 1 0.000021687 -0.000012086 0.000030432 80 8 0.000013514 -0.000041608 -0.000047534 81 1 -0.000048649 0.000034273 -0.000059003 82 6 -0.000038910 -0.000046246 -0.000022248 83 8 -0.000041287 0.000004739 -0.000007433 84 8 0.000011678 -0.000014429 0.000022415 85 6 0.000058687 0.000025772 0.000005807 86 1 0.000000289 0.000003648 0.000011095 87 1 0.000003373 -0.000015017 -0.000005190 88 1 0.000001936 0.000000351 -0.000004530 89 6 0.000013799 0.000008968 -0.000012047 90 1 -0.000009923 -0.000030885 -0.000029753 91 1 0.000012973 -0.000009531 -0.000020369 92 1 -0.000008819 0.000013307 -0.000001547 93 19 -0.000121237 -0.000027984 0.000037594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852398 RMS 0.000123690 Leave Link 716 at Thu Oct 23 06:27:32 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001046404 RMS 0.000116182 Search for a local minimum. Step number 45 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11618D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 DE= -1.24D-05 DEPred=-9.49D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 7.1973D-01 9.3300D-02 Trust test= 1.31D+00 RLast= 3.11D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 -1 1 1 1 -1 1 0 1 0 0 0 1 1 0 1 -1 ITU= 1 0 1 0 1 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00143 0.00294 0.00367 0.00406 0.00437 Eigenvalues --- 0.00487 0.00518 0.00579 0.00642 0.00738 Eigenvalues --- 0.00823 0.00851 0.01057 0.01192 0.01336 Eigenvalues --- 0.01367 0.01383 0.01447 0.01473 0.01530 Eigenvalues --- 0.01559 0.01565 0.01579 0.01582 0.01604 Eigenvalues --- 0.01683 0.01707 0.01724 0.01771 0.01883 Eigenvalues --- 0.01984 0.02072 0.02116 0.02140 0.02295 Eigenvalues --- 0.02351 0.02445 0.02479 0.02577 0.02864 Eigenvalues --- 0.02915 0.03010 0.03057 0.03310 0.03485 Eigenvalues --- 0.03644 0.03737 0.03916 0.04032 0.04071 Eigenvalues --- 0.04372 0.04450 0.04556 0.04589 0.04678 Eigenvalues --- 0.04715 0.04759 0.04848 0.04880 0.04909 Eigenvalues --- 0.04974 0.05133 0.05233 0.05292 0.05299 Eigenvalues --- 0.05350 0.05446 0.05481 0.05540 0.05633 Eigenvalues --- 0.05824 0.05830 0.05966 0.06083 0.06317 Eigenvalues --- 0.06546 0.06607 0.06623 0.06683 0.06764 Eigenvalues --- 0.06883 0.06950 0.07062 0.07110 0.07154 Eigenvalues --- 0.07225 0.07348 0.07485 0.07577 0.07733 Eigenvalues --- 0.07801 0.07850 0.08106 0.08573 0.08853 Eigenvalues --- 0.09106 0.09203 0.09342 0.10028 0.10197 Eigenvalues --- 0.10293 0.10306 0.10372 0.10482 0.10769 Eigenvalues --- 0.10776 0.10821 0.10859 0.10955 0.11183 Eigenvalues --- 0.11759 0.11877 0.12672 0.12771 0.13042 Eigenvalues --- 0.13839 0.14600 0.14909 0.15285 0.15779 Eigenvalues --- 0.15915 0.15921 0.15952 0.15974 0.15985 Eigenvalues --- 0.15994 0.15997 0.15999 0.16002 0.16002 Eigenvalues --- 0.16004 0.16005 0.16012 0.16021 0.16026 Eigenvalues --- 0.16052 0.16086 0.16131 0.16206 0.16278 Eigenvalues --- 0.16674 0.17011 0.17421 0.17552 0.17770 Eigenvalues --- 0.17957 0.18299 0.18644 0.19064 0.19539 Eigenvalues --- 0.19729 0.20000 0.20328 0.20436 0.20809 Eigenvalues --- 0.21312 0.21966 0.22316 0.22936 0.23666 Eigenvalues --- 0.23835 0.24413 0.24535 0.24787 0.24876 Eigenvalues --- 0.25097 0.25188 0.25264 0.25449 0.25650 Eigenvalues --- 0.25707 0.25965 0.26083 0.26307 0.26499 Eigenvalues --- 0.26569 0.26751 0.26931 0.27110 0.27663 Eigenvalues --- 0.28339 0.28439 0.28783 0.29076 0.29370 Eigenvalues --- 0.29653 0.30224 0.30951 0.31092 0.31354 Eigenvalues --- 0.31389 0.31459 0.31617 0.31668 0.31703 Eigenvalues --- 0.31743 0.31777 0.31788 0.31839 0.31922 Eigenvalues --- 0.31950 0.31952 0.31974 0.32064 0.32161 Eigenvalues --- 0.32421 0.33144 0.33995 0.34007 0.34028 Eigenvalues --- 0.34061 0.34126 0.34179 0.34232 0.34246 Eigenvalues --- 0.34248 0.34254 0.34319 0.34382 0.34395 Eigenvalues --- 0.35053 0.37257 0.38321 0.39041 0.39432 Eigenvalues --- 0.39899 0.40489 0.40904 0.41420 0.41795 Eigenvalues --- 0.42074 0.42453 0.42829 0.43111 0.43177 Eigenvalues --- 0.43259 0.43897 0.44036 0.44075 0.44147 Eigenvalues --- 0.44534 0.45377 0.45672 0.45836 0.45875 Eigenvalues --- 0.46087 0.46412 0.47312 0.49311 0.50496 Eigenvalues --- 0.52379 0.52811 0.54147 0.54798 0.55582 Eigenvalues --- 0.56173 0.56986 0.57647 0.57724 0.57966 Eigenvalues --- 0.58104 0.58215 0.58295 0.59629 0.61411 Eigenvalues --- 0.70303 0.72078 0.76767 0.94545 0.96391 Eigenvalues --- 0.98937 1.11336 3.72377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-6.68811404D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.66D-04 SmlDif= 1.00D-05 RMS Error= 0.2006873335D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.43240 -0.23182 -0.15070 -0.09314 0.04326 Iteration 1 RMS(Cart)= 0.00889418 RMS(Int)= 0.00001490 Iteration 2 RMS(Cart)= 0.00006857 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 ITry= 1 IFail=0 DXMaxC= 5.70D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53516 -0.00009 -0.00006 -0.00005 -0.00011 2.53505 R2 2.58886 0.00005 0.00017 0.00014 0.00032 2.58917 R3 2.82431 -0.00008 0.00014 0.00030 0.00044 2.82476 R4 7.12919 -0.00014 -0.00075 0.00196 0.00121 7.13040 R5 2.88795 0.00000 0.00001 -0.00013 -0.00012 2.88783 R6 2.07039 0.00000 -0.00006 -0.00001 -0.00007 2.07031 R7 2.74516 0.00013 0.00027 0.00026 0.00053 2.74569 R8 2.62896 0.00030 -0.00003 -0.00018 -0.00021 2.62875 R9 2.91717 -0.00003 -0.00025 -0.00034 -0.00058 2.91658 R10 2.06571 -0.00002 0.00001 -0.00003 -0.00002 2.06569 R11 2.67999 0.00020 0.00002 0.00045 0.00047 2.68046 R12 2.85297 -0.00005 0.00005 0.00021 0.00026 2.85323 R13 2.07720 -0.00001 -0.00001 -0.00001 -0.00002 2.07719 R14 2.69783 -0.00006 -0.00019 -0.00036 -0.00055 2.69729 R15 2.04922 -0.00001 -0.00001 -0.00003 -0.00004 2.04918 R16 2.69781 0.00028 -0.00001 0.00032 0.00031 2.69812 R17 1.83813 0.00003 0.00001 0.00002 0.00003 1.83815 R18 1.83387 0.00003 -0.00002 -0.00003 -0.00005 1.83382 R19 2.51313 0.00021 0.00002 0.00030 0.00031 2.51344 R20 2.30900 0.00010 0.00009 -0.00015 -0.00006 2.30895 R21 6.86197 -0.00003 0.00040 0.00134 0.00174 6.86371 R22 2.73422 -0.00004 0.00007 0.00002 0.00009 2.73431 R23 5.26866 0.00006 0.00136 0.00113 0.00249 5.27114 R24 2.05737 0.00000 -0.00001 0.00001 0.00000 2.05737 R25 2.06352 0.00001 -0.00001 -0.00002 -0.00002 2.06350 R26 2.06388 0.00001 -0.00001 -0.00001 -0.00002 2.06386 R27 2.91856 0.00019 -0.00038 -0.00038 -0.00076 2.91780 R28 2.06759 0.00002 0.00007 0.00013 0.00020 2.06780 R29 2.70034 0.00003 0.00010 -0.00042 -0.00031 2.70003 R30 2.87764 -0.00001 -0.00007 -0.00005 -0.00012 2.87752 R31 2.90903 0.00000 0.00015 0.00019 0.00034 2.90937 R32 2.07123 0.00001 0.00001 0.00002 0.00003 2.07127 R33 2.69160 0.00018 0.00058 0.00109 0.00166 2.69326 R34 2.69028 0.00023 -0.00060 -0.00089 -0.00149 2.68880 R35 2.94629 -0.00008 -0.00016 0.00000 -0.00015 2.94614 R36 2.07978 0.00001 -0.00002 0.00003 0.00001 2.07979 R37 2.67112 0.00007 0.00009 -0.00005 0.00005 2.67117 R38 2.91622 -0.00012 -0.00001 0.00008 0.00007 2.91628 R39 2.07610 -0.00001 0.00001 0.00002 0.00003 2.07613 R40 2.67283 0.00006 -0.00014 -0.00004 -0.00018 2.67265 R41 2.06033 -0.00006 -0.00001 -0.00001 -0.00003 2.06031 R42 2.71580 0.00032 -0.00025 0.00012 -0.00014 2.71566 R43 1.85817 0.00008 0.00008 0.00012 0.00020 1.85837 R44 1.83296 0.00003 -0.00001 -0.00002 -0.00003 1.83292 R45 2.50732 0.00009 -0.00026 -0.00009 -0.00036 2.50696 R46 2.30733 -0.00013 0.00023 0.00018 0.00042 2.30775 R47 2.73493 0.00001 0.00003 -0.00010 -0.00007 2.73486 R48 2.91593 0.00019 0.00043 0.00021 0.00064 2.91657 R49 2.06894 0.00001 -0.00005 -0.00009 -0.00014 2.06880 R50 2.69410 -0.00008 0.00017 -0.00009 0.00008 2.69418 R51 2.89953 -0.00023 0.00002 -0.00006 -0.00005 2.89949 R52 2.91204 -0.00012 0.00011 0.00010 0.00020 2.91225 R53 2.06104 0.00002 -0.00007 0.00038 0.00031 2.06135 R54 2.71760 -0.00013 0.00042 0.00026 0.00068 2.71827 R55 2.65319 -0.00016 -0.00033 -0.00089 -0.00122 2.65197 R56 2.89543 -0.00005 -0.00011 0.00023 0.00012 2.89555 R57 2.07252 -0.00005 0.00002 -0.00005 -0.00003 2.07249 R58 2.68450 0.00004 -0.00013 -0.00004 -0.00017 2.68433 R59 2.95379 -0.00015 -0.00011 -0.00047 -0.00058 2.95321 R60 2.06528 -0.00005 -0.00003 -0.00013 -0.00016 2.06512 R61 2.70355 0.00018 0.00015 0.00056 0.00071 2.70426 R62 2.05329 0.00000 -0.00001 0.00008 0.00006 2.05336 R63 2.72491 -0.00006 0.00023 0.00001 0.00024 2.72515 R64 1.83867 0.00005 0.00001 0.00004 0.00005 1.83872 R65 1.83866 0.00000 -0.00010 -0.00017 -0.00027 1.83839 R66 2.50572 -0.00001 0.00003 0.00007 0.00010 2.50583 R67 2.31219 0.00006 -0.00008 -0.00007 -0.00015 2.31203 R68 2.74352 -0.00012 0.00007 -0.00032 -0.00025 2.74327 R69 2.05890 -0.00002 0.00003 -0.00007 -0.00004 2.05886 R70 2.05868 0.00001 -0.00005 0.00004 0.00000 2.05867 R71 2.06019 0.00001 0.00000 0.00003 0.00003 2.06022 R72 2.89407 -0.00006 0.00021 -0.00047 -0.00026 2.89381 R73 2.08176 0.00000 0.00000 0.00003 0.00003 2.08179 R74 2.70051 -0.00005 -0.00004 -0.00023 -0.00027 2.70024 R75 2.90289 0.00002 0.00008 0.00011 0.00020 2.90308 R76 2.90922 0.00002 -0.00001 0.00019 0.00019 2.90941 R77 2.06813 -0.00002 -0.00002 -0.00001 -0.00003 2.06810 R78 2.69099 0.00005 0.00002 0.00007 0.00009 2.69107 R79 2.67004 0.00001 -0.00002 -0.00002 -0.00004 2.67000 R80 2.91862 -0.00002 0.00001 0.00006 0.00007 2.91869 R81 2.06840 -0.00001 -0.00004 0.00003 0.00000 2.06839 R82 2.66204 0.00001 -0.00004 -0.00007 -0.00011 2.66193 R83 2.90708 -0.00019 0.00003 -0.00064 -0.00062 2.90647 R84 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D159 1.57992 -0.00010 0.00195 -0.00120 0.00076 1.58068 D160 0.97683 -0.00005 0.00198 -0.00114 0.00084 0.97767 D161 3.06841 0.00001 0.00206 -0.00032 0.00174 3.07015 D162 -1.19462 0.00001 0.00165 -0.00189 -0.00024 -1.19486 D163 3.04211 -0.00003 0.00194 -0.00103 0.00091 3.04302 D164 -1.14949 0.00002 0.00202 -0.00021 0.00180 -1.14769 D165 0.87066 0.00003 0.00161 -0.00178 -0.00017 0.87049 D166 -1.14399 -0.00003 0.00218 -0.00128 0.00090 -1.14309 D167 0.94759 0.00003 0.00226 -0.00046 0.00179 0.94938 D168 2.96774 0.00003 0.00185 -0.00203 -0.00018 2.96756 D169 0.85431 0.00001 -0.00067 -0.00116 -0.00183 0.85248 D170 2.97247 -0.00001 -0.00101 -0.00072 -0.00174 2.97073 D171 -1.23649 0.00000 -0.00084 -0.00095 -0.00179 -1.23828 D172 -2.36973 -0.00020 -0.00294 0.00155 -0.00138 -2.37111 D173 -0.32835 0.00008 -0.00283 0.00070 -0.00212 -0.33047 D174 1.78141 0.00000 -0.00328 0.00034 -0.00294 1.77848 D175 1.83855 -0.00021 -0.00312 0.00087 -0.00226 1.83630 D176 -2.40325 0.00007 -0.00301 0.00002 -0.00300 -2.40624 D177 -0.29349 -0.00001 -0.00346 -0.00034 -0.00381 -0.29730 D178 -0.20869 -0.00014 -0.00281 0.00242 -0.00039 -0.20908 D179 1.83270 0.00013 -0.00270 0.00157 -0.00113 1.83157 D180 -2.34073 0.00006 -0.00315 0.00121 -0.00194 -2.34267 D181 1.68895 -0.00003 -0.00470 -0.01036 -0.01506 1.67389 D182 -0.48111 -0.00014 -0.00460 -0.01141 -0.01600 -0.49711 D183 -2.55936 -0.00008 -0.00462 -0.01095 -0.01558 -2.57494 D184 2.16493 0.00003 0.00013 0.00221 0.00235 2.16727 D185 -2.02628 0.00008 0.00020 0.00183 0.00203 -2.02425 D186 0.06160 -0.00001 0.00044 0.00220 0.00264 0.06424 D187 -0.12888 -0.00009 -0.00102 -0.00178 -0.00280 -0.13168 D188 3.00526 0.00011 -0.00113 -0.00076 -0.00190 3.00337 D189 -0.89496 0.00001 0.00170 0.00166 0.00336 -0.89160 D190 1.25397 0.00001 0.00183 0.00175 0.00358 1.25755 D191 -2.96140 0.00002 0.00173 0.00162 0.00335 -2.95805 D192 -3.13102 -0.00010 0.00068 -0.00187 -0.00119 -3.13222 D193 1.08785 0.00004 0.00039 -0.00083 -0.00044 1.08741 D194 -1.03242 -0.00001 0.00033 -0.00181 -0.00148 -1.03389 D195 1.06172 -0.00010 0.00058 -0.00176 -0.00118 1.06055 D196 -1.00259 0.00003 0.00029 -0.00072 -0.00043 -1.00302 D197 -3.12285 -0.00002 0.00023 -0.00169 -0.00146 -3.12432 D198 -1.06192 -0.00010 0.00057 -0.00200 -0.00143 -1.06335 D199 -3.12624 0.00003 0.00028 -0.00096 -0.00067 -3.12691 D200 1.03668 -0.00002 0.00022 -0.00193 -0.00171 1.03497 D201 1.05860 -0.00006 -0.00008 -0.00002 -0.00010 1.05850 D202 -1.01216 -0.00004 -0.00024 0.00003 -0.00021 -1.01237 D203 -3.07421 -0.00004 -0.00004 -0.00016 -0.00020 -3.07441 D204 3.02764 0.00000 0.00047 -0.00572 -0.00525 3.02239 D205 -0.15243 -0.00001 0.00090 -0.00647 -0.00557 -0.15800 D206 -1.18937 -0.00001 0.00058 -0.00586 -0.00528 -1.19465 D207 1.91374 -0.00002 0.00101 -0.00661 -0.00560 1.90814 D208 0.88992 0.00001 0.00056 -0.00577 -0.00521 0.88470 D209 -2.29015 0.00000 0.00099 -0.00652 -0.00554 -2.29569 D210 2.95615 0.00000 0.00014 0.00011 0.00025 2.95640 D211 0.89550 0.00000 0.00007 0.00016 0.00023 0.89573 D212 -1.12315 0.00000 0.00002 0.00029 0.00032 -1.12283 D213 0.92711 0.00001 0.00020 0.00008 0.00029 0.92740 D214 -1.13354 0.00001 0.00013 0.00013 0.00026 -1.13328 D215 3.13100 0.00002 0.00008 0.00027 0.00035 3.13135 D216 -1.21719 0.00001 0.00011 0.00017 0.00028 -1.21691 D217 3.00535 0.00001 0.00004 0.00022 0.00025 3.00560 D218 0.98670 0.00002 -0.00001 0.00035 0.00034 0.98704 D219 -1.02662 0.00000 -0.00026 0.00028 0.00001 -1.02660 D220 -3.11654 0.00001 -0.00021 0.00023 0.00002 -3.11652 D221 1.06151 0.00000 -0.00022 0.00028 0.00006 1.06157 D222 -2.79999 -0.00001 0.00172 0.00201 0.00373 -2.79626 D223 -0.69867 0.00001 0.00171 0.00210 0.00381 -0.69487 D224 1.33796 0.00002 0.00174 0.00205 0.00379 1.34176 D225 -0.88387 0.00000 -0.00016 -0.00023 -0.00039 -0.88426 D226 1.18877 -0.00001 -0.00041 -0.00022 -0.00062 1.18815 D227 -3.04727 0.00005 -0.00078 0.00035 -0.00042 -3.04769 D228 1.17051 -0.00002 -0.00012 -0.00033 -0.00045 1.17006 D229 -3.04003 -0.00002 -0.00037 -0.00032 -0.00068 -3.04071 D230 -0.99288 0.00004 -0.00073 0.00025 -0.00048 -0.99336 D231 -3.05853 -0.00002 0.00000 -0.00042 -0.00042 -3.05895 D232 -0.98589 -0.00002 -0.00025 -0.00040 -0.00065 -0.98654 D233 1.06126 0.00004 -0.00062 0.00017 -0.00045 1.06081 D234 -0.92233 -0.00001 -0.00070 -0.00133 -0.00203 -0.92437 D235 1.25289 -0.00001 -0.00093 -0.00113 -0.00206 1.25083 D236 -2.95616 -0.00001 -0.00077 -0.00118 -0.00195 -2.95811 D237 -1.14848 -0.00007 0.00016 0.00142 0.00158 -1.14690 D238 0.92776 0.00000 -0.00002 0.00055 0.00053 0.92828 D239 3.04979 0.00001 0.00000 0.00127 0.00128 3.05106 D240 3.06088 -0.00007 0.00050 0.00121 0.00171 3.06258 D241 -1.14607 0.00000 0.00031 0.00034 0.00065 -1.14542 D242 0.97596 0.00001 0.00034 0.00106 0.00140 0.97736 D243 1.03230 -0.00009 0.00065 0.00103 0.00168 1.03399 D244 3.10854 -0.00001 0.00046 0.00016 0.00063 3.10917 D245 -1.05261 0.00000 0.00049 0.00088 0.00137 -1.05124 D246 1.37379 -0.00004 0.00047 -0.00181 -0.00134 1.37245 D247 -0.78096 -0.00001 -0.00001 -0.00104 -0.00105 -0.78201 D248 -2.83587 0.00000 0.00009 -0.00115 -0.00106 -2.83692 D249 0.08648 0.00000 -0.00041 -0.00156 -0.00197 0.08452 D250 -3.01747 0.00001 -0.00083 -0.00082 -0.00165 -3.01912 D251 2.78313 -0.00001 0.00099 0.00017 0.00116 2.78429 D252 -1.42404 -0.00001 0.00104 0.00017 0.00122 -1.42282 D253 0.71680 -0.00001 0.00092 0.00009 0.00101 0.71781 Item Value Threshold Converged? Maximum Force 0.001046 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.056956 0.001800 NO RMS Displacement 0.008912 0.001200 NO Predicted change in Energy=-1.044876D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:27:33 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.434564 1.139349 0.902455 2 6 0 -5.471636 -0.721822 -0.268387 3 6 0 -6.501045 -0.471485 -1.369731 4 6 0 -7.847116 -0.141792 -0.690432 5 6 0 -7.654440 0.869872 0.413700 6 1 0 -6.646738 -1.376886 -1.964650 7 1 0 -8.504125 0.281011 -1.463620 8 1 0 -8.508701 1.408219 0.809051 9 1 0 -5.850221 -1.479066 0.426963 10 8 0 -5.293035 0.513941 0.474630 11 8 0 -4.162204 -1.021965 -0.629482 12 8 0 -6.083592 0.560561 -2.248700 13 1 0 -5.645970 1.251969 -1.722770 14 8 0 -8.353502 -1.387299 -0.211271 15 1 0 -9.201874 -1.233469 0.234047 16 6 0 -6.094890 2.208877 1.889950 17 8 0 -7.171028 2.742970 2.460670 18 8 0 -4.944389 2.551747 2.117296 19 6 0 -6.931785 3.813050 3.404766 20 1 0 -7.919024 4.108105 3.756337 21 1 0 -6.316353 3.451785 4.231263 22 1 0 -6.430139 4.646434 2.908164 23 6 0 -2.583092 -0.471329 -2.323394 24 6 0 -1.388811 -1.546523 -0.515105 25 6 0 -1.655284 -2.807648 -1.357035 26 6 0 -3.135310 -2.843939 -1.845680 27 6 0 -3.733167 -1.423760 -1.930657 28 1 0 -2.053232 -0.885224 -3.186690 29 1 0 -1.493626 -3.673007 -0.696511 30 1 0 -3.095385 -3.251297 -2.865229 31 1 0 -4.543945 -1.383238 -2.658448 32 1 0 -2.001705 -1.600649 0.391976 33 8 0 -1.700452 -0.340405 -1.207484 34 8 0 -0.049643 -1.482252 -0.038659 35 8 0 -0.825753 -2.861555 -2.500280 36 1 0 0.090707 -3.060863 -2.204530 37 8 0 -3.991543 -3.598440 -1.010303 38 1 0 -3.826449 -4.539822 -1.175620 39 6 0 -3.103417 0.914935 -2.678656 40 8 0 -3.356860 0.982171 -3.979113 41 8 0 -3.301132 1.817173 -1.879766 42 6 0 1.706592 0.029958 0.487214 43 6 0 3.765925 -1.160429 0.091575 44 6 0 3.341508 -1.053303 -1.386049 45 6 0 1.879684 -1.471106 -1.576672 46 6 0 0.924852 -0.633034 -0.666629 47 1 0 2.183088 0.938564 0.105258 48 1 0 3.988864 -1.726509 -1.960946 49 1 0 1.619750 -1.303862 -2.624864 50 1 0 0.428529 0.141297 -1.245207 51 1 0 4.072975 -2.178827 0.333385 52 8 0 2.689509 -0.866764 0.999440 53 8 0 4.828446 -0.264318 0.285114 54 8 0 3.435775 0.282612 -1.859580 55 1 0 4.316405 0.601749 -1.596160 56 8 0 1.726734 -2.875026 -1.345442 57 1 0 1.438592 -2.982755 -0.422528 58 6 0 0.690800 0.489620 1.541294 59 8 0 0.609545 0.023741 2.780124 60 8 0 -0.105558 1.351025 1.193891 61 6 0 1.338291 -1.096838 3.346335 62 1 0 1.240813 -1.975535 2.709622 63 1 0 2.387429 -0.843949 3.495188 64 1 0 0.850333 -1.266417 4.306399 65 6 0 7.215231 -0.589488 0.518837 66 6 0 7.542929 1.710236 1.049811 67 6 0 6.227345 1.794041 1.845144 68 6 0 5.826122 0.399827 2.374930 69 6 0 5.858449 -0.624415 1.228003 70 1 0 7.985609 -0.876386 1.252194 71 1 0 5.446218 2.138855 1.160325 72 1 0 6.549336 0.092149 3.139236 73 1 0 5.664639 -1.628173 1.618737 74 1 0 7.729966 2.648982 0.519277 75 8 0 7.487989 0.723240 0.024747 76 8 0 8.562801 1.442005 1.990138 77 1 0 9.419722 1.685813 1.606910 78 8 0 6.325232 2.769862 2.856302 79 1 0 7.123818 2.560215 3.370159 80 8 0 4.562017 0.404324 3.008474 81 1 0 3.896793 0.396705 2.298644 82 6 0 7.272822 -1.588166 -0.647087 83 8 0 8.336165 -1.592841 -1.462456 84 8 0 6.391496 -2.402160 -0.822407 85 6 0 9.504866 -0.777822 -1.267635 86 1 0 10.289488 -1.269399 -1.844105 87 1 0 9.332756 0.231373 -1.643860 88 1 0 9.799609 -0.737212 -0.215200 89 6 0 -4.004595 2.180253 -4.468494 90 1 0 -5.040385 2.194264 -4.122339 91 1 0 -3.472500 3.066871 -4.119501 92 1 0 -3.965183 2.102846 -5.553757 93 19 0 -2.694255 1.616020 0.760132 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1040152 0.0227496 0.0206782 Leave Link 202 at Thu Oct 23 06:27:33 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8757.5021506598 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:27:33 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 767 769 773 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:27:36 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:27:36 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.001360 -0.000344 0.000208 Rot= 1.000000 0.000013 0.000023 0.000079 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87322365935 Leave Link 401 at Thu Oct 23 06:27:54 2014, MaxMem= 1048576000 cpu: 140.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09357586664 DIIS: error= 3.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09357586664 IErMin= 1 ErrMin= 3.00D-04 ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 1.77D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=2.44D-03 OVMax= 2.73D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.60D-05 CP: 1.00D+00 E= -3496.09390322588 Delta-E= -0.000327359241 Rises=F Damp=F DIIS: error= 4.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09390322588 IErMin= 2 ErrMin= 4.11D-05 ErrMax= 4.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-06 BMatP= 1.77D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-01 0.106D+01 Coeff: -0.560D-01 0.106D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.06D-06 MaxDP=2.81D-04 DE=-3.27D-04 OVMax= 5.78D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.73D-06 CP: 1.00D+00 1.07D+00 E= -3496.09390452552 Delta-E= -0.000001299641 Rises=F Damp=F DIIS: error= 3.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.09390452552 IErMin= 3 ErrMin= 3.94D-05 ErrMax= 3.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-06 BMatP= 3.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-01 0.601D+00 0.444D+00 Coeff: -0.452D-01 0.601D+00 0.444D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=1.98D-04 DE=-1.30D-06 OVMax= 4.56D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 1.09D+00 5.27D-01 E= -3496.09390796035 Delta-E= -0.000003434830 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09390796035 IErMin= 4 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-07 BMatP= 3.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.191D+00 0.235D+00 0.590D+00 Coeff: -0.164D-01 0.191D+00 0.235D+00 0.590D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=7.70D-07 MaxDP=8.76D-05 DE=-3.43D-06 OVMax= 2.17D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.78D-07 CP: 1.00D+00 1.09D+00 5.62D-01 6.81D-01 E= -3496.09390815416 Delta-E= -0.000000193808 Rises=F Damp=F DIIS: error= 9.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09390815416 IErMin= 5 ErrMin= 9.06D-06 ErrMax= 9.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-08 BMatP= 3.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-02 0.637D-01 0.106D+00 0.380D+00 0.456D+00 Coeff: -0.599D-02 0.637D-01 0.106D+00 0.380D+00 0.456D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=3.67D-05 DE=-1.94D-07 OVMax= 8.02D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 1.00D+00 1.09D+00 5.75D-01 7.53D-01 5.84D-01 E= -3496.09390820979 Delta-E= -0.000000055634 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09390820979 IErMin= 6 ErrMin= 2.24D-06 ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-09 BMatP= 6.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-03 0.865D-03 0.173D-01 0.109D+00 0.245D+00 0.627D+00 Coeff: -0.409D-03 0.865D-03 0.173D-01 0.109D+00 0.245D+00 0.627D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=9.07D-08 MaxDP=1.24D-05 DE=-5.56D-08 OVMax= 1.35D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.97D-08 CP: 1.00D+00 1.09D+00 5.79D-01 7.66D-01 6.38D-01 CP: 7.08D-01 E= -3496.09390821331 Delta-E= -0.000000003523 Rises=F Damp=F DIIS: error= 6.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09390821331 IErMin= 7 ErrMin= 6.14D-07 ErrMax= 6.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-10 BMatP= 4.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-03-0.634D-02-0.836D-03 0.257D-01 0.985D-01 0.372D+00 Coeff-Com: 0.511D+00 Coeff: 0.364D-03-0.634D-02-0.836D-03 0.257D-01 0.985D-01 0.372D+00 Coeff: 0.511D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=2.76D-06 DE=-3.52D-09 OVMax= 5.44D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.00D-08 CP: 1.00D+00 1.09D+00 5.79D-01 7.68D-01 6.51D-01 CP: 7.48D-01 5.90D-01 E= -3496.09390821415 Delta-E= -0.000000000842 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09390821415 IErMin= 8 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-11 BMatP= 7.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-03-0.394D-02-0.226D-02 0.425D-02 0.333D-01 0.156D+00 Coeff-Com: 0.294D+00 0.518D+00 Coeff: 0.258D-03-0.394D-02-0.226D-02 0.425D-02 0.333D-01 0.156D+00 Coeff: 0.294D+00 0.518D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=1.31D-06 DE=-8.42D-10 OVMax= 2.56D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.50D-09 CP: 1.00D+00 1.09D+00 5.79D-01 7.68D-01 6.52D-01 CP: 7.62D-01 6.40D-01 7.23D-01 E= -3496.09390821362 Delta-E= 0.000000000531 Rises=F Damp=F DIIS: error= 8.37D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3496.09390821415 IErMin= 9 ErrMin= 8.37D-08 ErrMax= 8.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 7.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.909D-04-0.125D-02-0.124D-02-0.222D-02 0.209D-02 0.281D-01 Coeff-Com: 0.885D-01 0.326D+00 0.560D+00 Coeff: 0.909D-04-0.125D-02-0.124D-02-0.222D-02 0.209D-02 0.281D-01 Coeff: 0.885D-01 0.326D+00 0.560D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.26D-09 MaxDP=5.06D-07 DE= 5.31D-10 OVMax= 8.91D-07 SCF Done: E(RB3LYP) = -3496.09390821 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0075 KE= 3.470108376561D+03 PE=-2.568856143142D+04 EE= 9.964856995983D+03 Leave Link 502 at Thu Oct 23 06:31:29 2014, MaxMem= 1048576000 cpu: 1718.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:31:30 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:31:30 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:32:42 2014, MaxMem= 1048576000 cpu: 570.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.73566337D+00 9.28635156D-01 3.24517522D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000293561 -0.000078861 0.000248483 2 6 0.000195443 0.000209681 -0.000351379 3 6 -0.000108672 -0.000150060 0.000227043 4 6 0.000061777 0.000068473 0.000032628 5 6 -0.000153228 0.000101387 -0.000021976 6 1 -0.000025837 0.000026934 -0.000004649 7 1 -0.000014520 -0.000006731 0.000028194 8 1 0.000018383 0.000003794 -0.000002475 9 1 -0.000087538 0.000003565 -0.000023691 10 8 -0.000300764 0.000384020 -0.000450523 11 8 0.000177199 -0.000708161 0.000702715 12 8 0.000042641 -0.000028071 -0.000125814 13 1 -0.000019692 0.000049576 0.000014166 14 8 0.000021405 -0.000074058 -0.000002365 15 1 -0.000042436 0.000002391 0.000009972 16 6 -0.000083865 -0.000459801 -0.000216822 17 8 0.000007413 0.000228219 0.000123515 18 8 0.000034535 0.000088241 0.000086711 19 6 -0.000010830 -0.000105702 -0.000082235 20 1 0.000006683 0.000022107 0.000010324 21 1 0.000006222 0.000010805 0.000017846 22 1 0.000003137 0.000026189 -0.000006813 23 6 0.000372602 0.000177555 -0.000143519 24 6 0.000031061 0.000320690 -0.000379692 25 6 0.000161722 0.000019181 0.000086117 26 6 0.000088001 0.000210488 -0.000141829 27 6 -0.000301750 0.000141354 -0.000220377 28 1 -0.000014708 -0.000001857 -0.000001051 29 1 -0.000070203 -0.000016618 -0.000004576 30 1 -0.000028725 0.000026029 0.000005740 31 1 0.000024553 0.000015871 0.000059320 32 1 0.000034770 -0.000053634 -0.000011507 33 8 -0.000194337 -0.000257205 0.000107988 34 8 0.000071787 -0.000338925 0.000320365 35 8 -0.000120026 -0.000062715 -0.000017944 36 1 -0.000021391 0.000058425 0.000032442 37 8 -0.000035463 0.000005130 0.000105614 38 1 0.000012698 -0.000036168 -0.000006702 39 6 -0.000095305 0.000167058 0.000415137 40 8 0.000029311 -0.000035453 -0.000126642 41 8 0.000083401 -0.000160733 -0.000254904 42 6 -0.000086892 -0.000090321 -0.000154424 43 6 -0.000169322 -0.000073439 0.000056027 44 6 0.000054713 -0.000113500 0.000040037 45 6 -0.000042200 0.000015623 -0.000023022 46 6 0.000077753 0.000072379 0.000092914 47 1 0.000007560 0.000043012 -0.000041409 48 1 -0.000016777 0.000002712 0.000001745 49 1 0.000053516 -0.000010800 0.000029031 50 1 -0.000054501 0.000010730 -0.000007085 51 1 -0.000017996 0.000040712 -0.000066601 52 8 0.000014728 0.000072906 0.000040239 53 8 0.000041648 0.000046053 -0.000002170 54 8 -0.000081160 0.000058454 -0.000032396 55 1 0.000035108 0.000005234 0.000014787 56 8 -0.000035737 0.000099582 0.000052556 57 1 0.000030274 -0.000044692 0.000027068 58 6 0.000012479 -0.000341650 0.000145776 59 8 0.000160424 -0.000024133 0.000020540 60 8 0.000150194 0.000309172 -0.000183257 61 6 -0.000088280 0.000124577 -0.000063293 62 1 0.000025687 -0.000006861 0.000018486 63 1 0.000029298 -0.000027223 0.000001401 64 1 0.000005208 -0.000024809 -0.000005560 65 6 0.000019546 0.000007660 0.000002066 66 6 -0.000044606 0.000099390 0.000029791 67 6 0.000014808 -0.000055614 -0.000032299 68 6 -0.000007076 0.000015102 0.000019967 69 6 0.000118711 -0.000018192 0.000019524 70 1 0.000008850 -0.000030122 -0.000004868 71 1 0.000004862 -0.000014801 0.000012199 72 1 -0.000014170 0.000001569 -0.000011112 73 1 0.000005258 0.000042490 -0.000026002 74 1 -0.000018857 -0.000010521 0.000009060 75 8 -0.000074807 0.000001920 0.000013323 76 8 -0.000037364 -0.000016423 0.000025249 77 1 0.000045902 -0.000006909 -0.000025688 78 8 -0.000027413 0.000046175 -0.000013579 79 1 0.000033510 -0.000003220 0.000029768 80 8 -0.000031017 -0.000007170 -0.000014190 81 1 0.000009126 0.000020079 -0.000037416 82 6 -0.000035970 -0.000036315 -0.000001884 83 8 -0.000024060 0.000031319 -0.000028589 84 8 -0.000051009 0.000053442 0.000069079 85 6 0.000131716 0.000010306 -0.000010697 86 1 0.000003395 -0.000029252 0.000000062 87 1 0.000028238 -0.000045739 -0.000005374 88 1 0.000004706 0.000002405 -0.000024757 89 6 -0.000049501 0.000033325 0.000083501 90 1 0.000001594 -0.000032827 -0.000040160 91 1 0.000027728 -0.000008826 -0.000040517 92 1 0.000002841 0.000024267 -0.000020673 93 19 -0.000199680 -0.000009644 0.000025992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708161 RMS 0.000126461 Leave Link 716 at Thu Oct 23 06:32:42 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001041972 RMS 0.000111067 Search for a local minimum. Step number 46 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11107D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 DE= -8.85D-06 DEPred=-1.04D-05 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 5.42D-02 DXNew= 7.1973D-01 1.6259D-01 Trust test= 8.47D-01 RLast= 5.42D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 -1 1 1 1 -1 1 0 1 0 0 0 1 1 0 1 ITU= -1 1 0 1 0 1 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00120 0.00304 0.00381 0.00403 0.00447 Eigenvalues --- 0.00498 0.00517 0.00573 0.00641 0.00732 Eigenvalues --- 0.00802 0.00858 0.01052 0.01188 0.01342 Eigenvalues --- 0.01367 0.01390 0.01443 0.01466 0.01530 Eigenvalues --- 0.01560 0.01564 0.01578 0.01580 0.01605 Eigenvalues --- 0.01683 0.01706 0.01723 0.01769 0.01887 Eigenvalues --- 0.01982 0.02060 0.02102 0.02138 0.02296 Eigenvalues --- 0.02370 0.02425 0.02452 0.02570 0.02861 Eigenvalues --- 0.02916 0.03034 0.03106 0.03294 0.03439 Eigenvalues --- 0.03648 0.03747 0.03944 0.04031 0.04102 Eigenvalues --- 0.04365 0.04442 0.04544 0.04603 0.04678 Eigenvalues --- 0.04705 0.04745 0.04828 0.04881 0.04891 Eigenvalues --- 0.04968 0.05126 0.05224 0.05292 0.05298 Eigenvalues --- 0.05381 0.05436 0.05480 0.05523 0.05654 Eigenvalues --- 0.05782 0.05849 0.05962 0.06078 0.06355 Eigenvalues --- 0.06546 0.06599 0.06627 0.06699 0.06769 Eigenvalues --- 0.06889 0.06943 0.07063 0.07096 0.07155 Eigenvalues --- 0.07201 0.07344 0.07482 0.07560 0.07733 Eigenvalues --- 0.07782 0.07822 0.08101 0.08576 0.08853 Eigenvalues --- 0.09103 0.09202 0.09395 0.10060 0.10197 Eigenvalues --- 0.10293 0.10306 0.10378 0.10481 0.10769 Eigenvalues --- 0.10778 0.10821 0.10867 0.10954 0.11186 Eigenvalues --- 0.11737 0.11810 0.12678 0.12767 0.13046 Eigenvalues --- 0.13880 0.14572 0.14924 0.15327 0.15784 Eigenvalues --- 0.15897 0.15917 0.15951 0.15974 0.15984 Eigenvalues --- 0.15994 0.15997 0.15998 0.16000 0.16003 Eigenvalues --- 0.16004 0.16007 0.16012 0.16017 0.16024 Eigenvalues --- 0.16053 0.16088 0.16129 0.16237 0.16269 Eigenvalues --- 0.16769 0.17015 0.17383 0.17482 0.17777 Eigenvalues --- 0.17970 0.18234 0.18662 0.19054 0.19571 Eigenvalues --- 0.19749 0.19982 0.20342 0.20477 0.20818 Eigenvalues --- 0.21298 0.21939 0.22153 0.22846 0.23675 Eigenvalues --- 0.23795 0.24441 0.24536 0.24814 0.24914 Eigenvalues --- 0.25109 0.25175 0.25256 0.25463 0.25645 Eigenvalues --- 0.25746 0.25957 0.26173 0.26295 0.26552 Eigenvalues --- 0.26682 0.26797 0.26988 0.27229 0.27664 Eigenvalues --- 0.28396 0.28460 0.28754 0.28971 0.29474 Eigenvalues --- 0.29588 0.30252 0.30881 0.31157 0.31328 Eigenvalues --- 0.31382 0.31463 0.31640 0.31655 0.31728 Eigenvalues --- 0.31747 0.31776 0.31800 0.31866 0.31934 Eigenvalues --- 0.31945 0.31972 0.31977 0.32068 0.32162 Eigenvalues --- 0.32378 0.33307 0.33998 0.34018 0.34033 Eigenvalues --- 0.34061 0.34137 0.34179 0.34232 0.34247 Eigenvalues --- 0.34251 0.34272 0.34323 0.34382 0.34401 Eigenvalues --- 0.35321 0.37308 0.38114 0.38776 0.39308 Eigenvalues --- 0.39872 0.40259 0.40914 0.41377 0.41824 Eigenvalues --- 0.42140 0.42422 0.43039 0.43135 0.43214 Eigenvalues --- 0.43356 0.43885 0.44005 0.44081 0.44159 Eigenvalues --- 0.44568 0.45588 0.45710 0.45813 0.45937 Eigenvalues --- 0.46061 0.46603 0.48433 0.49135 0.50611 Eigenvalues --- 0.52391 0.52598 0.54154 0.54894 0.55580 Eigenvalues --- 0.56253 0.56933 0.57630 0.57709 0.57949 Eigenvalues --- 0.58101 0.58213 0.58293 0.59788 0.63046 Eigenvalues --- 0.70441 0.71894 0.76683 0.94631 0.96387 Eigenvalues --- 0.99162 1.11895 3.51583 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-6.02019266D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.69D-05 SmlDif= 1.00D-05 RMS Error= 0.1503496832D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.84741 0.52270 -0.30293 -0.12874 0.06156 Iteration 1 RMS(Cart)= 0.00721893 RMS(Int)= 0.00000667 Iteration 2 RMS(Cart)= 0.00004185 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 ITry= 1 IFail=0 DXMaxC= 3.49D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53505 -0.00001 -0.00001 -0.00006 -0.00007 2.53498 R2 2.58917 -0.00004 0.00000 0.00006 0.00006 2.58923 R3 2.82476 -0.00017 0.00002 -0.00019 -0.00017 2.82459 R4 7.13040 -0.00016 -0.00038 0.00189 0.00151 7.13192 R5 2.88783 0.00003 0.00010 -0.00010 0.00000 2.88783 R6 2.07031 0.00001 -0.00001 0.00004 0.00003 2.07034 R7 2.74569 0.00002 0.00000 0.00006 0.00006 2.74575 R8 2.62875 0.00028 0.00002 0.00007 0.00010 2.62884 R9 2.91658 0.00007 -0.00009 0.00014 0.00005 2.91663 R10 2.06569 -0.00002 0.00001 -0.00004 -0.00003 2.06566 R11 2.68046 0.00009 0.00003 0.00036 0.00039 2.68086 R12 2.85323 -0.00005 0.00004 0.00022 0.00027 2.85350 R13 2.07719 -0.00001 0.00001 -0.00003 -0.00002 2.07717 R14 2.69729 0.00007 -0.00008 -0.00006 -0.00014 2.69715 R15 2.04918 -0.00001 -0.00001 -0.00002 -0.00003 2.04915 R16 2.69812 0.00017 -0.00001 0.00030 0.00029 2.69841 R17 1.83815 0.00004 -0.00001 0.00010 0.00008 1.83823 R18 1.83382 0.00004 -0.00002 0.00002 0.00000 1.83382 R19 2.51344 0.00009 -0.00016 0.00035 0.00019 2.51363 R20 2.30895 0.00008 0.00002 0.00000 0.00001 2.30896 R21 6.86371 -0.00006 -0.00078 0.00308 0.00231 6.86602 R22 2.73431 -0.00007 0.00004 -0.00016 -0.00012 2.73419 R23 5.27114 0.00001 -0.00087 0.00383 0.00297 5.27411 R24 2.05737 0.00000 -0.00001 0.00001 0.00001 2.05738 R25 2.06350 0.00002 -0.00001 0.00003 0.00002 2.06352 R26 2.06386 0.00002 0.00000 0.00003 0.00003 2.06390 R27 2.91780 0.00042 -0.00017 0.00037 0.00020 2.91800 R28 2.06780 -0.00001 0.00004 0.00002 0.00006 2.06786 R29 2.70003 0.00007 -0.00005 -0.00044 -0.00049 2.69954 R30 2.87752 0.00000 0.00001 -0.00012 -0.00011 2.87742 R31 2.90937 -0.00006 0.00002 0.00014 0.00015 2.90953 R32 2.07127 -0.00003 0.00006 -0.00005 0.00000 2.07127 R33 2.69326 -0.00011 0.00005 0.00030 0.00035 2.69361 R34 2.68880 0.00031 -0.00019 -0.00024 -0.00043 2.68837 R35 2.94614 -0.00002 -0.00004 0.00014 0.00011 2.94624 R36 2.07979 0.00000 0.00001 0.00003 0.00005 2.07984 R37 2.67117 -0.00009 0.00006 -0.00015 -0.00009 2.67107 R38 2.91628 -0.00015 -0.00008 -0.00027 -0.00034 2.91594 R39 2.07613 -0.00001 0.00000 -0.00001 0.00000 2.07613 R40 2.67265 0.00008 0.00002 0.00005 0.00007 2.67272 R41 2.06031 -0.00006 -0.00002 -0.00015 -0.00017 2.06013 R42 2.71566 0.00024 0.00002 -0.00007 -0.00005 2.71561 R43 1.85837 -0.00002 0.00000 0.00013 0.00012 1.85849 R44 1.83292 0.00004 -0.00001 0.00002 0.00001 1.83293 R45 2.50696 0.00013 0.00000 -0.00002 -0.00002 2.50694 R46 2.30775 -0.00030 0.00001 -0.00001 0.00001 2.30775 R47 2.73486 0.00004 0.00000 0.00003 0.00002 2.73488 R48 2.91657 0.00005 0.00007 -0.00028 -0.00021 2.91636 R49 2.06880 0.00005 0.00002 0.00008 0.00010 2.06891 R50 2.69418 -0.00005 -0.00001 -0.00002 -0.00003 2.69414 R51 2.89949 -0.00024 -0.00002 -0.00013 -0.00015 2.89934 R52 2.91225 -0.00013 -0.00007 0.00018 0.00011 2.91236 R53 2.06135 -0.00006 -0.00008 -0.00009 -0.00018 2.06117 R54 2.71827 -0.00011 0.00004 -0.00005 0.00000 2.71827 R55 2.65197 0.00014 0.00001 0.00004 0.00005 2.65202 R56 2.89555 -0.00007 0.00001 -0.00017 -0.00016 2.89539 R57 2.07249 -0.00001 0.00003 -0.00007 -0.00004 2.07245 R58 2.68433 0.00007 0.00000 0.00007 0.00007 2.68441 R59 2.95321 -0.00002 0.00011 -0.00074 -0.00063 2.95258 R60 2.06512 -0.00004 -0.00001 -0.00012 -0.00013 2.06499 R61 2.70426 -0.00004 0.00001 0.00039 0.00040 2.70466 R62 2.05336 0.00004 0.00004 0.00002 0.00007 2.05342 R63 2.72515 0.00004 0.00016 0.00023 0.00039 2.72554 R64 1.83872 0.00004 0.00000 0.00004 0.00005 1.83877 R65 1.83839 0.00002 -0.00003 -0.00009 -0.00012 1.83826 R66 2.50583 -0.00005 0.00002 -0.00034 -0.00033 2.50550 R67 2.31203 0.00017 -0.00001 0.00012 0.00011 2.31214 R68 2.74327 -0.00008 -0.00006 -0.00026 -0.00032 2.74295 R69 2.05886 0.00000 0.00002 0.00001 0.00003 2.05889 R70 2.05867 0.00002 0.00000 0.00004 0.00004 2.05871 R71 2.06022 0.00000 0.00001 -0.00001 0.00000 2.06022 R72 2.89381 -0.00005 0.00016 -0.00005 0.00012 2.89392 R73 2.08179 0.00001 0.00001 0.00004 0.00006 2.08185 R74 2.70024 0.00002 0.00001 -0.00009 -0.00009 2.70016 R75 2.90308 0.00001 0.00007 0.00002 0.00010 2.90318 R76 2.90941 -0.00002 -0.00003 -0.00001 -0.00004 2.90937 R77 2.06810 -0.00002 0.00000 -0.00003 -0.00004 2.06806 R78 2.69107 0.00006 -0.00002 0.00013 0.00012 2.69119 R79 2.67000 0.00001 0.00000 -0.00005 -0.00005 2.66995 R80 2.91869 -0.00003 0.00001 -0.00006 -0.00005 2.91863 R81 2.06839 -0.00002 -0.00001 -0.00002 -0.00003 2.06836 R82 2.66193 0.00004 -0.00001 0.00001 0.00000 2.66193 R83 2.90647 -0.00002 0.00015 -0.00023 -0.00008 2.90639 R84 2.07170 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D195 1.06055 0.00001 0.00081 -0.00069 0.00013 1.06067 D196 -1.00302 0.00002 0.00043 -0.00011 0.00032 -1.00269 D197 -3.12432 0.00000 0.00051 -0.00042 0.00008 -3.12424 D198 -1.06335 -0.00002 0.00079 -0.00099 -0.00020 -1.06355 D199 -3.12691 -0.00002 0.00041 -0.00041 0.00000 -3.12691 D200 1.03497 -0.00004 0.00048 -0.00072 -0.00024 1.03473 D201 1.05850 0.00000 -0.00013 -0.00020 -0.00033 1.05817 D202 -1.01237 -0.00001 -0.00023 -0.00008 -0.00031 -1.01268 D203 -3.07441 -0.00015 -0.00010 -0.00003 -0.00014 -3.07455 D204 3.02239 0.00007 0.00241 0.00421 0.00662 3.02901 D205 -0.15800 0.00005 0.00204 0.00303 0.00507 -0.15293 D206 -1.19465 0.00001 0.00243 0.00380 0.00623 -1.18843 D207 1.90814 -0.00001 0.00206 0.00262 0.00467 1.91281 D208 0.88470 0.00014 0.00242 0.00400 0.00641 0.89112 D209 -2.29569 0.00011 0.00204 0.00282 0.00486 -2.29083 D210 2.95640 -0.00001 0.00005 0.00030 0.00035 2.95675 D211 0.89573 0.00000 0.00003 0.00042 0.00045 0.89618 D212 -1.12283 0.00000 0.00003 0.00051 0.00054 -1.12230 D213 0.92740 0.00000 0.00006 0.00025 0.00032 0.92771 D214 -1.13328 0.00001 0.00004 0.00037 0.00042 -1.13286 D215 3.13135 0.00001 0.00004 0.00047 0.00050 3.13185 D216 -1.21691 0.00001 0.00000 0.00054 0.00054 -1.21637 D217 3.00560 0.00002 -0.00002 0.00066 0.00064 3.00625 D218 0.98704 0.00002 -0.00003 0.00076 0.00073 0.98777 D219 -1.02660 -0.00002 -0.00017 0.00010 -0.00007 -1.02667 D220 -3.11652 0.00000 -0.00012 0.00003 -0.00009 -3.11662 D221 1.06157 -0.00002 -0.00013 -0.00005 -0.00018 1.06139 D222 -2.79626 -0.00002 0.00014 0.00037 0.00051 -2.79575 D223 -0.69487 -0.00001 0.00007 0.00056 0.00063 -0.69424 D224 1.34176 0.00000 0.00011 0.00054 0.00065 1.34241 D225 -0.88426 0.00001 0.00015 -0.00029 -0.00013 -0.88440 D226 1.18815 0.00001 0.00005 -0.00001 0.00004 1.18819 D227 -3.04769 0.00003 -0.00028 0.00030 0.00001 -3.04768 D228 1.17006 0.00000 0.00017 -0.00038 -0.00020 1.16986 D229 -3.04071 0.00000 0.00007 -0.00010 -0.00003 -3.04074 D230 -0.99336 0.00002 -0.00026 0.00020 -0.00006 -0.99342 D231 -3.05895 -0.00001 0.00023 -0.00049 -0.00026 -3.05921 D232 -0.98654 -0.00001 0.00013 -0.00021 -0.00009 -0.98662 D233 1.06081 0.00002 -0.00021 0.00009 -0.00011 1.06070 D234 -0.92437 -0.00001 0.00000 -0.00107 -0.00106 -0.92543 D235 1.25083 0.00000 -0.00005 -0.00087 -0.00093 1.24990 D236 -2.95811 0.00000 0.00000 -0.00099 -0.00100 -2.95911 D237 -1.14690 -0.00006 -0.00047 0.00003 -0.00043 -1.14733 D238 0.92828 0.00000 -0.00034 0.00018 -0.00016 0.92813 D239 3.05106 0.00000 -0.00045 0.00034 -0.00011 3.05095 D240 3.06258 -0.00006 -0.00033 -0.00020 -0.00053 3.06205 D241 -1.14542 0.00001 -0.00020 -0.00006 -0.00026 -1.14568 D242 0.97736 0.00000 -0.00031 0.00010 -0.00021 0.97715 D243 1.03399 -0.00007 -0.00018 -0.00039 -0.00057 1.03342 D244 3.10917 -0.00001 -0.00005 -0.00024 -0.00029 3.10888 D245 -1.05124 -0.00001 -0.00016 -0.00008 -0.00024 -1.05148 D246 1.37245 -0.00001 0.00008 -0.00059 -0.00051 1.37194 D247 -0.78201 -0.00001 -0.00028 -0.00002 -0.00030 -0.78231 D248 -2.83692 -0.00001 -0.00020 -0.00027 -0.00047 -2.83739 D249 0.08452 0.00008 0.00024 -0.00033 -0.00009 0.08443 D250 -3.01912 0.00011 0.00060 0.00083 0.00143 -3.01769 D251 2.78429 -0.00003 -0.00005 0.00009 0.00004 2.78433 D252 -1.42282 -0.00004 -0.00004 0.00006 0.00003 -1.42280 D253 0.71781 0.00000 -0.00006 0.00014 0.00009 0.71789 Item Value Threshold Converged? Maximum Force 0.001042 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.034903 0.001800 NO RMS Displacement 0.007214 0.001200 NO Predicted change in Energy=-5.780430D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:32:42 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.436062 1.144631 0.896208 2 6 0 -5.474440 -0.719100 -0.270866 3 6 0 -6.501545 -0.468373 -1.374271 4 6 0 -7.848188 -0.136112 -0.697303 5 6 0 -7.655744 0.876146 0.406520 6 1 0 -6.647407 -1.373995 -1.968785 7 1 0 -8.503557 0.287011 -1.471692 8 1 0 -8.509797 1.415543 0.800841 9 1 0 -5.856573 -1.473669 0.425472 10 8 0 -5.294678 0.518043 0.469631 11 8 0 -4.165132 -1.024756 -0.627957 12 8 0 -6.081474 0.562804 -2.253348 13 1 0 -5.642142 1.253023 -1.727201 14 8 0 -8.357046 -1.380430 -0.217895 15 1 0 -9.207029 -1.225402 0.223921 16 6 0 -6.096600 2.213132 1.884751 17 8 0 -7.173004 2.748316 2.454179 18 8 0 -4.946132 2.554625 2.114364 19 6 0 -6.933570 3.817822 3.398777 20 1 0 -7.920854 4.114413 3.748938 21 1 0 -6.319955 3.455548 4.226198 22 1 0 -6.429878 4.650542 2.903098 23 6 0 -2.581989 -0.473024 -2.318961 24 6 0 -1.390607 -1.550089 -0.509802 25 6 0 -1.657373 -2.810736 -1.352500 26 6 0 -3.136692 -2.845323 -1.843582 27 6 0 -3.733556 -1.424947 -1.928955 28 1 0 -2.051143 -0.886759 -3.181771 29 1 0 -1.498127 -3.676261 -0.691568 30 1 0 -3.095596 -3.252014 -2.863349 31 1 0 -4.542907 -1.383501 -2.658144 32 1 0 -2.003983 -1.604418 0.396942 33 8 0 -1.701189 -0.343257 -1.201793 34 8 0 -0.051864 -1.486436 -0.032754 35 8 0 -0.826137 -2.865943 -2.494382 36 1 0 0.090109 -3.064485 -2.197237 37 8 0 -3.994891 -3.599558 -1.009920 38 1 0 -3.830485 -4.540970 -1.175774 39 6 0 -3.100753 0.913736 -2.674324 40 8 0 -3.352537 0.981858 -3.975044 41 8 0 -3.298351 1.815850 -1.875262 42 6 0 1.706343 0.022240 0.495363 43 6 0 3.766521 -1.163192 0.091868 44 6 0 3.338225 -1.053612 -1.384518 45 6 0 1.876672 -1.473502 -1.571912 46 6 0 0.923217 -0.637042 -0.659515 47 1 0 2.181257 0.932769 0.115864 48 1 0 3.985266 -1.724286 -1.962679 49 1 0 1.613982 -1.307079 -2.619476 50 1 0 0.427568 0.139369 -1.235944 51 1 0 4.077028 -2.181209 0.330416 52 8 0 2.691008 -0.875339 1.002658 53 8 0 4.826704 -0.264270 0.285374 54 8 0 3.428462 0.283637 -1.855175 55 1 0 4.308782 0.604269 -1.592443 56 8 0 1.726100 -2.877893 -1.340672 57 1 0 1.445660 -2.987202 -0.415643 58 6 0 0.691974 0.477171 1.552747 59 8 0 0.616040 0.009329 2.790989 60 8 0 -0.106293 1.338461 1.209270 61 6 0 1.347560 -1.111793 3.352095 62 1 0 1.249592 -1.988898 2.713237 63 1 0 2.396796 -0.858089 3.499004 64 1 0 0.862361 -1.284887 4.312931 65 6 0 7.215592 -0.582987 0.511614 66 6 0 7.537931 1.716696 1.046128 67 6 0 6.224046 1.795225 1.844762 68 6 0 5.828326 0.398991 2.373287 69 6 0 5.860845 -0.623120 1.224519 70 1 0 7.988707 -0.869364 1.242335 71 1 0 5.440230 2.138648 1.162347 72 1 0 6.554252 0.092255 3.135388 73 1 0 5.671160 -1.628181 1.613828 74 1 0 7.721020 2.656953 0.516934 75 8 0 7.483304 0.731405 0.019324 76 8 0 8.560803 1.449357 1.983405 77 1 0 9.416105 1.696743 1.598834 78 8 0 6.321314 2.769891 2.857090 79 1 0 7.121261 2.561489 3.369351 80 8 0 4.565755 0.398678 3.009858 81 1 0 3.898809 0.390642 2.301646 82 6 0 7.272922 -1.579582 -0.656170 83 8 0 8.337346 -1.585116 -1.470070 84 8 0 6.390906 -2.392435 -0.833346 85 6 0 9.507729 -0.773055 -1.272554 86 1 0 10.291800 -1.265560 -1.848978 87 1 0 9.338428 0.237147 -1.647293 88 1 0 9.801353 -0.734914 -0.219726 89 6 0 -3.999033 2.180490 -4.464751 90 1 0 -5.035287 2.194788 -4.119986 91 1 0 -3.466930 3.066691 -4.114718 92 1 0 -3.958242 2.103603 -5.550000 93 19 0 -2.693489 1.612334 0.762686 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1040060 0.0227468 0.0206802 Leave Link 202 at Thu Oct 23 06:32:42 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8757.4157350499 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:32:42 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 767 769 773 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:32:45 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:32:45 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.000608 -0.000400 0.000529 Rot= 1.000000 -0.000050 -0.000016 -0.000022 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87321347316 Leave Link 401 at Thu Oct 23 06:33:03 2014, MaxMem= 1048576000 cpu: 140.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09376171973 DIIS: error= 1.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09376171973 IErMin= 1 ErrMin= 1.01D-04 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-05 BMatP= 8.42D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=1.40D-03 OVMax= 1.20D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 1.00D+00 E= -3496.09391217349 Delta-E= -0.000150453750 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09391217349 IErMin= 2 ErrMin= 1.64D-05 ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 8.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-01 0.105D+01 Coeff: -0.532D-01 0.105D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.52D-06 MaxDP=2.12D-04 DE=-1.50D-04 OVMax= 3.31D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.33D-06 CP: 1.00D+00 1.07D+00 E= -3496.09391208736 Delta-E= 0.000000086129 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09391217349 IErMin= 2 ErrMin= 1.64D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-06 BMatP= 1.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-01 0.634D+00 0.412D+00 Coeff: -0.461D-01 0.634D+00 0.412D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=1.64D-04 DE= 8.61D-08 OVMax= 2.93D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.00D-07 CP: 1.00D+00 1.08D+00 4.89D-01 E= -3496.09391424679 Delta-E= -0.000002159435 Rises=F Damp=F DIIS: error= 4.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09391424679 IErMin= 4 ErrMin= 4.26D-06 ErrMax= 4.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-08 BMatP= 1.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.185D+00 0.188D+00 0.642D+00 Coeff: -0.150D-01 0.185D+00 0.188D+00 0.642D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.29D-07 MaxDP=3.86D-05 DE=-2.16D-06 OVMax= 1.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.57D-07 CP: 1.00D+00 1.08D+00 5.11D-01 7.55D-01 E= -3496.09391429416 Delta-E= -0.000000047374 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09391429416 IErMin= 5 ErrMin= 2.56D-06 ErrMax= 2.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-08 BMatP= 9.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-02 0.641D-01 0.853D-01 0.421D+00 0.436D+00 Coeff: -0.563D-02 0.641D-01 0.853D-01 0.421D+00 0.436D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=2.17D-05 DE=-4.74D-08 OVMax= 5.40D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 1.08D+00 5.20D-01 8.25D-01 5.77D-01 E= -3496.09391431778 Delta-E= -0.000000023614 Rises=F Damp=F DIIS: error= 6.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09391431778 IErMin= 6 ErrMin= 6.63D-07 ErrMax= 6.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 3.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-03 0.653D-02 0.182D-01 0.131D+00 0.228D+00 0.616D+00 Coeff: -0.794D-03 0.653D-02 0.182D-01 0.131D+00 0.228D+00 0.616D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.23D-08 MaxDP=8.41D-06 DE=-2.36D-08 OVMax= 1.02D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.37D-08 CP: 1.00D+00 1.08D+00 5.23D-01 8.36D-01 6.22D-01 CP: 6.84D-01 E= -3496.09391431930 Delta-E= -0.000000001524 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09391431930 IErMin= 7 ErrMin= 2.82D-07 ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-03-0.369D-02 0.817D-03 0.284D-01 0.825D-01 0.352D+00 Coeff-Com: 0.540D+00 Coeff: 0.169D-03-0.369D-02 0.817D-03 0.284D-01 0.825D-01 0.352D+00 Coeff: 0.540D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=2.68D-06 DE=-1.52D-09 OVMax= 3.84D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.08D+00 5.23D-01 8.38D-01 6.29D-01 CP: 7.36D-01 6.07D-01 E= -3496.09391431936 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09391431936 IErMin= 8 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 2.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-03-0.267D-02-0.105D-02 0.512D-02 0.277D-01 0.148D+00 Coeff-Com: 0.309D+00 0.513D+00 Coeff: 0.158D-03-0.267D-02-0.105D-02 0.512D-02 0.277D-01 0.148D+00 Coeff: 0.309D+00 0.513D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=6.18D-09 MaxDP=7.88D-07 DE=-5.64D-11 OVMax= 1.15D-06 SCF Done: E(RB3LYP) = -3496.09391432 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0075 KE= 3.470108373083D+03 PE=-2.568839650863D+04 EE= 9.964778486182D+03 Leave Link 502 at Thu Oct 23 06:36:17 2014, MaxMem= 1048576000 cpu: 1545.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:36:17 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:36:18 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:37:29 2014, MaxMem= 1048576000 cpu: 572.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.71786237D+00 9.29829616D-01 3.17506946D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316069 -0.000061269 0.000333985 2 6 0.000226114 0.000178334 -0.000295911 3 6 -0.000045257 -0.000071638 0.000119982 4 6 0.000046708 0.000118721 0.000059654 5 6 -0.000111489 0.000030167 -0.000110505 6 1 -0.000048505 0.000023902 -0.000009307 7 1 0.000007950 -0.000004882 0.000007984 8 1 0.000000560 -0.000016677 0.000002795 9 1 -0.000085435 0.000012397 -0.000020747 10 8 -0.000260450 0.000357225 -0.000446615 11 8 0.000066978 -0.000620363 0.000628713 12 8 0.000071437 -0.000107173 -0.000041411 13 1 -0.000055562 0.000038134 0.000028745 14 8 -0.000009210 -0.000108876 0.000015864 15 1 -0.000037293 0.000001324 0.000016116 16 6 -0.000083297 -0.000343567 -0.000161655 17 8 0.000027505 0.000202676 0.000076474 18 8 0.000052611 0.000026005 0.000039285 19 6 -0.000013265 -0.000076258 -0.000054937 20 1 0.000001813 0.000015432 0.000006229 21 1 0.000004598 0.000008958 0.000010497 22 1 0.000000960 0.000017832 -0.000002923 23 6 0.000267817 0.000174306 -0.000243048 24 6 0.000041346 0.000368834 -0.000445541 25 6 0.000153827 0.000014707 0.000109214 26 6 0.000063610 0.000131872 -0.000135817 27 6 -0.000219626 0.000233252 -0.000077437 28 1 -0.000016148 -0.000010104 0.000009242 29 1 -0.000048713 -0.000010814 -0.000023285 30 1 -0.000004399 -0.000007152 0.000016798 31 1 -0.000010800 0.000019254 0.000020020 32 1 -0.000002487 -0.000032371 -0.000025599 33 8 -0.000202946 -0.000298894 0.000193042 34 8 0.000118689 -0.000396925 0.000297657 35 8 -0.000111542 -0.000020161 -0.000031155 36 1 -0.000080568 0.000035378 0.000077495 37 8 -0.000015465 -0.000039458 0.000059575 38 1 0.000016569 -0.000037591 -0.000005099 39 6 -0.000027137 0.000180782 0.000330595 40 8 0.000013834 -0.000055665 -0.000129206 41 8 0.000043915 -0.000127814 -0.000284977 42 6 -0.000150300 -0.000052781 -0.000152887 43 6 -0.000115141 -0.000067259 0.000088386 44 6 0.000050078 -0.000062625 0.000032383 45 6 -0.000051428 -0.000181078 0.000017087 46 6 0.000016843 0.000078306 0.000081901 47 1 0.000023374 0.000003001 -0.000002892 48 1 -0.000000417 0.000017990 0.000000931 49 1 0.000033370 0.000013802 0.000012262 50 1 -0.000048177 -0.000017026 -0.000004280 51 1 0.000017788 -0.000004098 -0.000048780 52 8 0.000067928 0.000087702 -0.000008670 53 8 0.000083514 0.000088366 0.000012611 54 8 -0.000032258 0.000048163 -0.000043760 55 1 0.000030935 -0.000004081 0.000000423 56 8 0.000050527 0.000178779 -0.000006988 57 1 -0.000004268 -0.000034905 0.000009457 58 6 0.000110191 -0.000065374 0.000104170 59 8 0.000051117 -0.000007842 0.000058793 60 8 0.000074104 0.000200890 -0.000130778 61 6 -0.000067204 0.000031171 -0.000011029 62 1 0.000024145 0.000001274 0.000028354 63 1 0.000012974 -0.000015004 -0.000004539 64 1 -0.000002533 -0.000010190 -0.000002208 65 6 -0.000028428 -0.000006784 0.000020182 66 6 -0.000027124 0.000036938 0.000041357 67 6 0.000019606 -0.000036771 -0.000049779 68 6 0.000007890 0.000026999 0.000029720 69 6 -0.000003767 -0.000057285 -0.000073302 70 1 -0.000013944 0.000013967 0.000005229 71 1 0.000000911 -0.000006462 0.000005741 72 1 -0.000007930 -0.000003755 -0.000018806 73 1 -0.000016294 0.000017685 0.000000785 74 1 -0.000013283 -0.000007441 0.000003376 75 8 0.000060906 -0.000039111 -0.000106333 76 8 -0.000026297 0.000018849 0.000048523 77 1 0.000033932 -0.000013150 -0.000032951 78 8 -0.000017863 0.000031140 -0.000001814 79 1 0.000027902 0.000000302 0.000021861 80 8 -0.000045387 -0.000016851 -0.000004687 81 1 0.000036083 0.000020773 -0.000029024 82 6 -0.000022470 -0.000135951 0.000134403 83 8 0.000027973 0.000079743 -0.000076791 84 8 -0.000060533 0.000064653 -0.000004570 85 6 -0.000005574 0.000011152 0.000024415 86 1 0.000008115 0.000003330 0.000010091 87 1 -0.000002554 0.000001146 -0.000017961 88 1 0.000003770 -0.000000300 0.000003602 89 6 -0.000042153 0.000040833 0.000087789 90 1 0.000009747 -0.000028802 -0.000048769 91 1 0.000025753 -0.000007523 -0.000032485 92 1 0.000005212 0.000013986 -0.000019376 93 19 -0.000162683 0.000009669 0.000134834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628713 RMS 0.000116573 Leave Link 716 at Thu Oct 23 06:37:29 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000825160 RMS 0.000091297 Search for a local minimum. Step number 47 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91297D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 DE= -6.11D-06 DEPred=-5.78D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 7.1973D-01 1.0495D-01 Trust test= 1.06D+00 RLast= 3.50D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 1 -1 1 1 1 -1 1 0 1 0 0 0 1 1 0 ITU= 1 -1 1 0 1 0 1 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00129 0.00253 0.00361 0.00411 0.00440 Eigenvalues --- 0.00502 0.00513 0.00605 0.00638 0.00724 Eigenvalues --- 0.00801 0.00865 0.01042 0.01205 0.01318 Eigenvalues --- 0.01366 0.01389 0.01436 0.01486 0.01528 Eigenvalues --- 0.01560 0.01568 0.01576 0.01596 0.01622 Eigenvalues --- 0.01684 0.01709 0.01719 0.01777 0.01894 Eigenvalues --- 0.01981 0.02059 0.02117 0.02135 0.02281 Eigenvalues --- 0.02363 0.02443 0.02480 0.02581 0.02859 Eigenvalues --- 0.02913 0.03058 0.03115 0.03294 0.03407 Eigenvalues --- 0.03667 0.03731 0.03969 0.04092 0.04197 Eigenvalues --- 0.04370 0.04453 0.04542 0.04610 0.04674 Eigenvalues --- 0.04710 0.04760 0.04852 0.04884 0.04896 Eigenvalues --- 0.04970 0.05146 0.05227 0.05294 0.05319 Eigenvalues --- 0.05403 0.05418 0.05484 0.05503 0.05660 Eigenvalues --- 0.05800 0.05888 0.05957 0.06072 0.06374 Eigenvalues --- 0.06548 0.06589 0.06672 0.06715 0.06763 Eigenvalues --- 0.06871 0.06937 0.07058 0.07096 0.07156 Eigenvalues --- 0.07198 0.07350 0.07483 0.07599 0.07738 Eigenvalues --- 0.07799 0.07826 0.08151 0.08603 0.08865 Eigenvalues --- 0.09116 0.09204 0.09398 0.10045 0.10198 Eigenvalues --- 0.10293 0.10307 0.10388 0.10477 0.10708 Eigenvalues --- 0.10770 0.10822 0.10861 0.10952 0.11196 Eigenvalues --- 0.11720 0.11798 0.12666 0.12837 0.13075 Eigenvalues --- 0.13859 0.14542 0.14924 0.15503 0.15786 Eigenvalues --- 0.15889 0.15934 0.15954 0.15975 0.15983 Eigenvalues --- 0.15990 0.15995 0.15999 0.16000 0.16003 Eigenvalues --- 0.16004 0.16008 0.16013 0.16024 0.16027 Eigenvalues --- 0.16065 0.16097 0.16115 0.16230 0.16278 Eigenvalues --- 0.16774 0.17015 0.17349 0.17439 0.17781 Eigenvalues --- 0.18105 0.18255 0.18656 0.19081 0.19650 Eigenvalues --- 0.19757 0.20243 0.20369 0.20450 0.20823 Eigenvalues --- 0.21306 0.21860 0.22182 0.22828 0.23655 Eigenvalues --- 0.23902 0.24389 0.24531 0.24820 0.24914 Eigenvalues --- 0.25076 0.25228 0.25419 0.25519 0.25679 Eigenvalues --- 0.25793 0.25961 0.26218 0.26315 0.26553 Eigenvalues --- 0.26662 0.26860 0.27093 0.27644 0.27742 Eigenvalues --- 0.28401 0.28512 0.29019 0.29349 0.29393 Eigenvalues --- 0.29795 0.30387 0.30893 0.31170 0.31300 Eigenvalues --- 0.31384 0.31462 0.31627 0.31666 0.31730 Eigenvalues --- 0.31748 0.31771 0.31806 0.31897 0.31937 Eigenvalues --- 0.31938 0.31959 0.31987 0.32117 0.32164 Eigenvalues --- 0.32348 0.33291 0.34004 0.34023 0.34052 Eigenvalues --- 0.34060 0.34138 0.34181 0.34234 0.34248 Eigenvalues --- 0.34254 0.34282 0.34330 0.34383 0.34405 Eigenvalues --- 0.35471 0.37162 0.38447 0.38965 0.39398 Eigenvalues --- 0.39946 0.40287 0.41019 0.41499 0.41863 Eigenvalues --- 0.42330 0.42472 0.43041 0.43154 0.43287 Eigenvalues --- 0.43392 0.43805 0.44012 0.44104 0.44420 Eigenvalues --- 0.44596 0.45622 0.45721 0.45818 0.46005 Eigenvalues --- 0.46068 0.46661 0.47811 0.49489 0.50590 Eigenvalues --- 0.52107 0.52410 0.54164 0.55002 0.55581 Eigenvalues --- 0.56201 0.56385 0.57604 0.57696 0.57875 Eigenvalues --- 0.58085 0.58205 0.58285 0.58867 0.63492 Eigenvalues --- 0.70804 0.73389 0.76513 0.94623 0.96369 Eigenvalues --- 0.98557 1.17003 3.27881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-4.58406635D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.77D-05 SmlDif= 1.00D-05 RMS Error= 0.1487940246D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.23518 0.01510 -0.21973 -0.07322 0.04267 Iteration 1 RMS(Cart)= 0.00356239 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00003621 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 ITry= 1 IFail=0 DXMaxC= 1.96D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53498 0.00007 -0.00005 0.00005 0.00000 2.53498 R2 2.58923 -0.00001 0.00006 0.00020 0.00026 2.58949 R3 2.82459 -0.00012 0.00007 -0.00007 0.00000 2.82458 R4 7.13192 -0.00007 0.00070 0.00156 0.00227 7.13418 R5 2.88783 -0.00001 0.00000 -0.00016 -0.00016 2.88767 R6 2.07034 0.00001 -0.00001 0.00004 0.00003 2.07037 R7 2.74575 0.00009 0.00011 0.00008 0.00020 2.74594 R8 2.62884 0.00013 -0.00003 -0.00022 -0.00025 2.62859 R9 2.91663 0.00001 -0.00012 0.00009 -0.00003 2.91660 R10 2.06566 -0.00001 -0.00001 0.00003 0.00002 2.06568 R11 2.68086 -0.00004 0.00023 0.00013 0.00036 2.68122 R12 2.85350 -0.00010 0.00014 0.00000 0.00014 2.85365 R13 2.07717 -0.00001 0.00000 0.00000 0.00000 2.07717 R14 2.69715 0.00012 -0.00018 -0.00001 -0.00019 2.69695 R15 2.04915 -0.00001 -0.00002 -0.00001 -0.00002 2.04913 R16 2.69841 0.00024 0.00015 0.00032 0.00047 2.69888 R17 1.83823 0.00002 0.00002 0.00005 0.00007 1.83831 R18 1.83382 0.00004 -0.00002 -0.00003 -0.00005 1.83377 R19 2.51363 0.00007 0.00010 -0.00025 -0.00015 2.51348 R20 2.30896 0.00003 -0.00005 -0.00022 -0.00026 2.30870 R21 6.86602 -0.00007 0.00086 0.00136 0.00221 6.86823 R22 2.73419 -0.00005 0.00000 -0.00004 -0.00004 2.73415 R23 5.27411 -0.00005 0.00108 0.00169 0.00277 5.27689 R24 2.05738 0.00000 0.00000 0.00001 0.00001 2.05740 R25 2.06352 0.00001 0.00000 0.00000 0.00000 2.06352 R26 2.06390 0.00001 0.00000 0.00000 0.00000 2.06389 R27 2.91800 0.00036 -0.00016 0.00036 0.00020 2.91820 R28 2.06786 -0.00001 0.00007 0.00010 0.00017 2.06804 R29 2.69954 0.00005 -0.00021 -0.00058 -0.00080 2.69874 R30 2.87742 0.00004 -0.00004 -0.00005 -0.00009 2.87732 R31 2.90953 -0.00008 0.00013 0.00003 0.00016 2.90969 R32 2.07127 -0.00002 0.00002 0.00007 0.00010 2.07137 R33 2.69361 -0.00019 0.00049 0.00001 0.00050 2.69411 R34 2.68837 0.00029 -0.00048 -0.00026 -0.00074 2.68762 R35 2.94624 -0.00003 -0.00001 0.00014 0.00013 2.94637 R36 2.07984 -0.00001 0.00002 0.00002 0.00004 2.07988 R37 2.67107 -0.00015 -0.00001 -0.00028 -0.00029 2.67079 R38 2.91594 -0.00002 -0.00007 -0.00014 -0.00021 2.91573 R39 2.07613 -0.00001 0.00001 0.00003 0.00004 2.07617 R40 2.67272 0.00007 -0.00001 0.00007 0.00006 2.67278 R41 2.06013 0.00000 -0.00004 -0.00004 -0.00009 2.06005 R42 2.71561 0.00022 -0.00001 0.00000 -0.00001 2.71560 R43 1.85849 -0.00006 0.00007 -0.00004 0.00003 1.85852 R44 1.83293 0.00004 -0.00001 -0.00001 -0.00002 1.83291 R45 2.50694 0.00013 -0.00007 0.00011 0.00004 2.50698 R46 2.30775 -0.00029 0.00010 -0.00011 -0.00002 2.30774 R47 2.73488 0.00003 -0.00002 0.00002 0.00000 2.73487 R48 2.91636 0.00010 0.00011 0.00000 0.00011 2.91647 R49 2.06891 0.00001 0.00000 0.00013 0.00014 2.06904 R50 2.69414 0.00000 -0.00001 -0.00006 -0.00006 2.69408 R51 2.89934 -0.00007 -0.00005 -0.00001 -0.00005 2.89929 R52 2.91236 -0.00010 0.00006 0.00021 0.00027 2.91264 R53 2.06117 0.00000 0.00005 -0.00009 -0.00004 2.06113 R54 2.71827 -0.00007 0.00012 0.00010 0.00022 2.71849 R55 2.65202 0.00006 -0.00028 0.00004 -0.00024 2.65177 R56 2.89539 -0.00002 0.00001 0.00003 0.00003 2.89542 R57 2.07245 -0.00001 -0.00002 0.00002 0.00001 2.07246 R58 2.68441 0.00006 -0.00001 0.00008 0.00006 2.68447 R59 2.95258 0.00006 -0.00032 -0.00024 -0.00056 2.95202 R60 2.06499 -0.00002 -0.00007 0.00001 -0.00006 2.06493 R61 2.70466 -0.00015 0.00028 -0.00016 0.00012 2.70478 R62 2.05342 0.00001 0.00005 0.00012 0.00016 2.05359 R63 2.72554 -0.00008 0.00015 0.00030 0.00046 2.72600 R64 1.83877 0.00003 0.00002 0.00000 0.00002 1.83878 R65 1.83826 0.00001 -0.00010 -0.00016 -0.00026 1.83800 R66 2.50550 0.00007 -0.00006 -0.00002 -0.00008 2.50542 R67 2.31214 0.00013 -0.00001 0.00004 0.00002 2.31216 R68 2.74295 -0.00001 -0.00018 -0.00028 -0.00045 2.74250 R69 2.05889 -0.00002 0.00000 -0.00001 -0.00001 2.05888 R70 2.05871 0.00001 0.00002 0.00004 0.00005 2.05877 R71 2.06022 0.00000 0.00001 0.00001 0.00002 2.06024 R72 2.89392 -0.00007 -0.00006 0.00023 0.00017 2.89410 R73 2.08185 -0.00001 0.00003 0.00006 0.00008 2.08193 R74 2.70016 0.00001 -0.00009 -0.00006 -0.00015 2.70001 R75 2.90318 -0.00008 0.00009 0.00000 0.00010 2.90328 R76 2.90937 -0.00002 0.00005 -0.00011 -0.00006 2.90931 R77 2.06806 -0.00001 -0.00001 -0.00001 -0.00002 2.06804 R78 2.69119 0.00006 0.00005 0.00008 0.00012 2.69131 R79 2.66995 0.00002 -0.00002 -0.00005 -0.00007 2.66988 R80 2.91863 0.00000 0.00001 0.00007 0.00007 2.91871 R81 2.06836 -0.00001 0.00000 -0.00001 -0.00001 2.06836 R82 2.66193 0.00004 -0.00003 0.00002 -0.00001 2.66192 R83 2.90639 -0.00001 -0.00019 0.00023 0.00004 2.90643 R84 2.07169 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-3.13080 D193 1.08794 0.00001 -0.00013 0.00099 0.00086 1.08879 D194 -1.03361 0.00000 -0.00046 0.00117 0.00071 -1.03289 D195 1.06067 -0.00002 -0.00045 0.00149 0.00104 1.06171 D196 -1.00269 -0.00001 -0.00017 0.00098 0.00082 -1.00188 D197 -3.12424 -0.00002 -0.00049 0.00116 0.00067 -3.12357 D198 -1.06355 0.00002 -0.00061 0.00141 0.00080 -1.06274 D199 -3.12691 0.00003 -0.00033 0.00090 0.00058 -3.12633 D200 1.03473 0.00002 -0.00066 0.00109 0.00043 1.03516 D201 1.05817 0.00000 -0.00008 -0.00020 -0.00027 1.05789 D202 -1.01268 -0.00001 -0.00008 -0.00030 -0.00038 -1.01306 D203 -3.07455 -0.00003 -0.00007 0.00010 0.00003 -3.07452 D204 3.02901 -0.00004 0.00040 0.00075 0.00115 3.03017 D205 -0.15293 0.00003 0.00003 0.00260 0.00262 -0.15031 D206 -1.18843 -0.00005 0.00029 0.00076 0.00105 -1.18738 D207 1.91281 0.00003 -0.00009 0.00261 0.00252 1.91533 D208 0.89112 -0.00005 0.00039 0.00038 0.00077 0.89189 D209 -2.29083 0.00002 0.00001 0.00223 0.00224 -2.28859 D210 2.95675 0.00000 0.00011 0.00021 0.00031 2.95706 D211 0.89618 0.00000 0.00013 0.00027 0.00040 0.89658 D212 -1.12230 0.00000 0.00017 0.00035 0.00052 -1.12177 D213 0.92771 0.00001 0.00008 0.00035 0.00044 0.92815 D214 -1.13286 0.00001 0.00010 0.00042 0.00052 -1.13234 D215 3.13185 0.00001 0.00015 0.00050 0.00065 3.13250 D216 -1.21637 0.00000 0.00014 0.00032 0.00046 -1.21590 D217 3.00625 0.00000 0.00016 0.00039 0.00055 3.00680 D218 0.98777 0.00000 0.00020 0.00047 0.00067 0.98845 D219 -1.02667 0.00001 0.00005 -0.00043 -0.00038 -1.02705 D220 -3.11662 0.00002 0.00003 -0.00027 -0.00024 -3.11685 D221 1.06139 0.00001 0.00004 -0.00029 -0.00025 1.06114 D222 -2.79575 -0.00002 0.00095 0.00037 0.00132 -2.79443 D223 -0.69424 -0.00002 0.00098 0.00041 0.00139 -0.69285 D224 1.34241 -0.00001 0.00098 0.00037 0.00135 1.34376 D225 -0.88440 -0.00001 -0.00015 0.00044 0.00029 -0.88410 D226 1.18819 -0.00001 -0.00016 0.00040 0.00024 1.18843 D227 -3.04768 0.00002 -0.00010 0.00026 0.00016 -3.04752 D228 1.16986 -0.00001 -0.00019 0.00042 0.00024 1.17009 D229 -3.04074 -0.00001 -0.00020 0.00038 0.00018 -3.04056 D230 -0.99342 0.00002 -0.00014 0.00024 0.00010 -0.99332 D231 -3.05921 -0.00001 -0.00019 0.00036 0.00017 -3.05904 D232 -0.98662 -0.00001 -0.00020 0.00031 0.00012 -0.98651 D233 1.06070 0.00002 -0.00014 0.00017 0.00004 1.06073 D234 -0.92543 0.00000 -0.00070 -0.00104 -0.00174 -0.92717 D235 1.24990 0.00000 -0.00067 -0.00086 -0.00153 1.24837 D236 -2.95911 0.00000 -0.00066 -0.00096 -0.00162 -2.96073 D237 -1.14733 -0.00004 0.00046 -0.00190 -0.00144 -1.14877 D238 0.92813 -0.00001 0.00022 -0.00118 -0.00095 0.92717 D239 3.05095 0.00000 0.00043 -0.00132 -0.00089 3.05006 D240 3.06205 -0.00004 0.00046 -0.00191 -0.00145 3.06060 D241 -1.14568 -0.00001 0.00021 -0.00118 -0.00097 -1.14665 D242 0.97715 0.00000 0.00042 -0.00133 -0.00091 0.97624 D243 1.03342 -0.00005 0.00045 -0.00189 -0.00144 1.03198 D244 3.10888 -0.00002 0.00021 -0.00116 -0.00096 3.10792 D245 -1.05148 -0.00001 0.00042 -0.00131 -0.00089 -1.05237 D246 1.37194 -0.00002 -0.00060 -0.00044 -0.00105 1.37090 D247 -0.78231 -0.00001 -0.00045 -0.00067 -0.00111 -0.78342 D248 -2.83739 -0.00001 -0.00049 -0.00058 -0.00107 -2.83847 D249 0.08443 0.00001 -0.00035 0.00059 0.00024 0.08467 D250 -3.01769 -0.00006 0.00002 -0.00122 -0.00120 -3.01889 D251 2.78433 -0.00001 0.00021 -0.00023 -0.00002 2.78431 D252 -1.42280 -0.00002 0.00021 -0.00024 -0.00003 -1.42283 D253 0.71789 -0.00001 0.00019 -0.00025 -0.00006 0.71783 Item Value Threshold Converged? Maximum Force 0.000825 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.019616 0.001800 NO RMS Displacement 0.003580 0.001200 NO Predicted change in Energy=-5.715857D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:37:30 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.431745 1.147624 0.895078 2 6 0 -5.473750 -0.718883 -0.269482 3 6 0 -6.501041 -0.468700 -1.372719 4 6 0 -7.846803 -0.134574 -0.694957 5 6 0 -7.652208 0.878902 0.407475 6 1 0 -6.647786 -1.374826 -1.966266 7 1 0 -8.502799 0.288084 -1.469068 8 1 0 -8.505325 1.419374 0.802317 9 1 0 -5.857835 -1.470479 0.429019 10 8 0 -5.291086 0.519784 0.467953 11 8 0 -4.165744 -1.030512 -0.625666 12 8 0 -6.080939 0.561534 -2.253193 13 1 0 -5.639778 1.251290 -1.727897 14 8 0 -8.356055 -1.377782 -0.213398 15 1 0 -9.207446 -1.222176 0.225441 16 6 0 -6.091397 2.216341 1.883081 17 8 0 -7.167375 2.751722 2.452943 18 8 0 -4.940969 2.557520 2.112616 19 6 0 -6.927050 3.821457 3.397023 20 1 0 -7.914040 4.118650 3.747529 21 1 0 -6.313209 3.459268 4.224312 22 1 0 -6.423213 4.653763 2.900798 23 6 0 -2.582881 -0.474575 -2.317423 24 6 0 -1.391556 -1.552750 -0.509400 25 6 0 -1.657975 -2.812813 -1.353235 26 6 0 -3.136781 -2.846950 -1.846105 27 6 0 -3.734546 -1.426884 -1.928229 28 1 0 -2.051819 -0.888394 -3.180177 29 1 0 -1.500164 -3.678682 -0.692371 30 1 0 -3.094122 -3.250250 -2.867177 31 1 0 -4.544484 -1.384239 -2.656627 32 1 0 -2.005106 -1.608376 0.397211 33 8 0 -1.702929 -0.345065 -1.200096 34 8 0 -0.053352 -1.488414 -0.032109 35 8 0 -0.825701 -2.867965 -2.494177 36 1 0 0.090280 -3.065650 -2.195599 37 8 0 -3.995094 -3.604960 -1.015940 38 1 0 -3.830252 -4.545561 -1.185838 39 6 0 -3.101575 0.912060 -2.673166 40 8 0 -3.351522 0.980460 -3.974247 41 8 0 -3.301868 1.813421 -1.873937 42 6 0 1.705739 0.020045 0.495110 43 6 0 3.765667 -1.164252 0.091245 44 6 0 3.336424 -1.054002 -1.384968 45 6 0 1.875135 -1.475150 -1.571741 46 6 0 0.921743 -0.639302 -0.659221 47 1 0 2.181537 0.929822 0.114707 48 1 0 3.983750 -1.723478 -1.964204 49 1 0 1.611910 -1.309915 -2.619324 50 1 0 0.426110 0.137322 -1.235542 51 1 0 4.077074 -2.182153 0.329019 52 8 0 2.689790 -0.878183 1.002353 53 8 0 4.824913 -0.264484 0.285010 54 8 0 3.424718 0.283781 -1.854574 55 1 0 4.304309 0.605682 -1.590928 56 8 0 1.725768 -2.879780 -1.340768 57 1 0 1.456040 -2.991215 -0.412954 58 6 0 0.692926 0.477787 1.552731 59 8 0 0.616512 0.010550 2.791125 60 8 0 -0.102382 1.342025 1.209745 61 6 0 1.343607 -1.113722 3.351060 62 1 0 1.244063 -1.989421 2.710527 63 1 0 2.393402 -0.863439 3.500035 64 1 0 0.856587 -1.287420 4.310877 65 6 0 7.214762 -0.580617 0.510315 66 6 0 7.535768 1.718323 1.048398 67 6 0 6.221558 1.795136 1.846605 68 6 0 5.826274 0.398070 2.373369 69 6 0 5.860138 -0.622820 1.223528 70 1 0 7.988279 -0.867720 1.240393 71 1 0 5.437835 2.138860 1.164240 72 1 0 6.551882 0.090861 3.135600 73 1 0 5.671669 -1.628495 1.611772 74 1 0 7.718620 2.659456 0.520708 75 8 0 7.481772 0.734570 0.019997 76 8 0 8.558502 1.449818 1.985433 77 1 0 9.413694 1.699228 1.601962 78 8 0 6.317843 2.768825 2.859957 79 1 0 7.116843 2.559565 3.373324 80 8 0 4.563411 0.396511 3.009187 81 1 0 3.896836 0.389913 2.300641 82 6 0 7.272765 -1.575492 -0.658971 83 8 0 8.337587 -1.579877 -1.472239 84 8 0 6.390220 -2.387152 -0.838985 85 6 0 9.507927 -0.768261 -1.272468 86 1 0 10.292300 -1.259900 -1.849208 87 1 0 9.338953 0.242591 -1.645591 88 1 0 9.800734 -0.731979 -0.219353 89 6 0 -3.998256 2.178629 -4.464767 90 1 0 -5.035296 2.191543 -4.122352 91 1 0 -3.467728 3.065222 -4.113355 92 1 0 -3.955018 2.102250 -5.549970 93 19 0 -2.687265 1.610194 0.763196 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1039645 0.0227603 0.0206892 Leave Link 202 at Thu Oct 23 06:37:30 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8758.0904817511 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:37:30 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.88D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 767 769 773 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:37:33 2014, MaxMem= 1048576000 cpu: 22.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:37:33 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.000440 -0.000096 -0.000025 Rot= 1.000000 0.000016 -0.000027 -0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 06:37:35 2014, MaxMem= 1048576000 cpu: 18.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09382811433 DIIS: error= 8.24D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09382811433 IErMin= 1 ErrMin= 8.24D-05 ErrMax= 8.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-05 BMatP= 5.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=1.92D-03 OVMax= 1.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 1.00D+00 E= -3496.09391878786 Delta-E= -0.000090673526 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09391878786 IErMin= 2 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 5.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-01 0.105D+01 Coeff: -0.458D-01 0.105D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=1.90D-04 DE=-9.07D-05 OVMax= 3.78D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.97D-06 CP: 1.00D+00 1.05D+00 E= -3496.09391878165 Delta-E= 0.000000006208 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09391878786 IErMin= 2 ErrMin= 1.44D-05 ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-01 0.618D+00 0.427D+00 Coeff: -0.444D-01 0.618D+00 0.427D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=1.44D-04 DE= 6.21D-09 OVMax= 3.30D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.80D-07 CP: 1.00D+00 1.07D+00 5.16D-01 E= -3496.09392023989 Delta-E= -0.000001458237 Rises=F Damp=F DIIS: error= 5.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09392023989 IErMin= 4 ErrMin= 5.36D-06 ErrMax= 5.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.200D+00 0.219D+00 0.599D+00 Coeff: -0.170D-01 0.200D+00 0.219D+00 0.599D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.48D-07 MaxDP=4.59D-05 DE=-1.46D-06 OVMax= 1.44D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.27D-07 CP: 1.00D+00 1.08D+00 5.53D-01 6.78D-01 E= -3496.09392030356 Delta-E= -0.000000063668 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09392030356 IErMin= 5 ErrMin= 2.43D-06 ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-02 0.720D-01 0.101D+00 0.385D+00 0.450D+00 Coeff: -0.674D-02 0.720D-01 0.101D+00 0.385D+00 0.450D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=1.75D-05 DE=-6.37D-08 OVMax= 5.86D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.08D+00 5.56D-01 7.56D-01 6.02D-01 E= -3496.09392032326 Delta-E= -0.000000019703 Rises=F Damp=F DIIS: error= 7.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09392032326 IErMin= 6 ErrMin= 7.28D-07 ErrMax= 7.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 2.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.858D-03 0.584D-02 0.192D-01 0.116D+00 0.252D+00 0.608D+00 Coeff: -0.858D-03 0.584D-02 0.192D-01 0.116D+00 0.252D+00 0.608D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.59D-08 MaxDP=5.25D-06 DE=-1.97D-08 OVMax= 9.41D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.38D-08 CP: 1.00D+00 1.08D+00 5.60D-01 7.69D-01 6.64D-01 CP: 6.92D-01 E= -3496.09392032439 Delta-E= -0.000000001128 Rises=F Damp=F DIIS: error= 3.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09392032439 IErMin= 7 ErrMin= 3.93D-07 ErrMax= 3.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-03-0.459D-02 0.408D-03 0.268D-01 0.100D+00 0.355D+00 Coeff-Com: 0.522D+00 Coeff: 0.210D-03-0.459D-02 0.408D-03 0.268D-01 0.100D+00 0.355D+00 Coeff: 0.522D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=2.33D-06 DE=-1.13D-09 OVMax= 4.25D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.08D+00 5.61D-01 7.71D-01 6.75D-01 CP: 7.31D-01 5.89D-01 E= -3496.09392032447 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09392032447 IErMin= 8 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-11 BMatP= 2.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.368D-02-0.211D-02 0.240D-02 0.303D-01 0.143D+00 Coeff-Com: 0.319D+00 0.512D+00 Coeff: 0.233D-03-0.368D-02-0.211D-02 0.240D-02 0.303D-01 0.143D+00 Coeff: 0.319D+00 0.512D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=7.08D-09 MaxDP=8.68D-07 DE=-8.73D-11 OVMax= 1.60D-06 SCF Done: E(RB3LYP) = -3496.09392032 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0075 KE= 3.470110873833D+03 PE=-2.568974463868D+04 EE= 9.965449362769D+03 Leave Link 502 at Thu Oct 23 06:40:48 2014, MaxMem= 1048576000 cpu: 1535.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:40:49 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:40:49 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:42:00 2014, MaxMem= 1048576000 cpu: 570.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.69473822D+00 9.26849756D-01 3.19448854D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000359352 -0.000102155 0.000383345 2 6 0.000263315 0.000113190 -0.000235022 3 6 -0.000032759 0.000029473 0.000005224 4 6 0.000054573 0.000173409 0.000056033 5 6 -0.000101602 0.000043989 -0.000170817 6 1 -0.000070953 0.000024101 0.000014972 7 1 0.000034633 -0.000001582 -0.000002463 8 1 -0.000016085 -0.000036938 0.000006681 9 1 -0.000077959 0.000017062 -0.000014447 10 8 -0.000325268 0.000422805 -0.000448790 11 8 0.000048363 -0.000670860 0.000489342 12 8 0.000052178 -0.000187012 0.000052819 13 1 -0.000055934 0.000047799 0.000009275 14 8 -0.000037470 -0.000161879 0.000023103 15 1 -0.000046212 0.000005354 0.000038464 16 6 -0.000170809 -0.000466854 -0.000205633 17 8 -0.000069190 0.000289893 0.000113962 18 8 0.000304890 0.000035906 0.000010759 19 6 -0.000035504 -0.000065570 -0.000046215 20 1 0.000004112 0.000012078 0.000005498 21 1 0.000004367 0.000005955 0.000010296 22 1 0.000001522 0.000019251 -0.000001105 23 6 0.000146710 0.000227961 -0.000420400 24 6 -0.000076484 0.000386660 -0.000405874 25 6 0.000068598 0.000023730 0.000124865 26 6 0.000003152 0.000082104 -0.000107414 27 6 -0.000207314 0.000229864 0.000048158 28 1 -0.000024218 0.000025815 0.000047698 29 1 -0.000004018 0.000009517 -0.000043515 30 1 0.000002571 -0.000015311 0.000032977 31 1 -0.000001083 -0.000002261 0.000001772 32 1 0.000003629 -0.000026630 -0.000064617 33 8 -0.000065816 -0.000347736 0.000321883 34 8 0.000264952 -0.000294951 0.000368939 35 8 0.000001638 -0.000004960 -0.000038310 36 1 -0.000090233 -0.000019918 0.000083013 37 8 -0.000030861 0.000027857 0.000020512 38 1 0.000021345 -0.000046792 0.000004055 39 6 -0.000171375 0.000109201 0.000281090 40 8 0.000065681 -0.000064981 -0.000126409 41 8 0.000149474 -0.000052421 -0.000233540 42 6 -0.000270677 0.000022266 -0.000145789 43 6 -0.000153770 -0.000080458 0.000054062 44 6 0.000057391 -0.000050295 -0.000004172 45 6 0.000031539 -0.000365880 0.000034292 46 6 -0.000061677 0.000166122 0.000119509 47 1 -0.000020127 -0.000058578 0.000013212 48 1 0.000008126 0.000034164 0.000022078 49 1 0.000030415 0.000049992 0.000029199 50 1 -0.000033040 -0.000043958 0.000018536 51 1 0.000047495 -0.000021134 -0.000047695 52 8 0.000149843 0.000063771 -0.000032833 53 8 0.000176744 0.000152264 0.000056472 54 8 0.000041507 0.000041970 -0.000045173 55 1 0.000052028 -0.000005466 -0.000028596 56 8 0.000136814 0.000216309 -0.000098252 57 1 -0.000088819 -0.000017596 0.000028461 58 6 0.000256869 -0.000011437 0.000083930 59 8 -0.000050061 0.000027367 0.000037721 60 8 0.000074738 0.000105166 -0.000145056 61 6 0.000002662 -0.000088228 0.000040652 62 1 0.000015792 0.000005181 0.000010974 63 1 0.000019655 0.000013892 -0.000029636 64 1 -0.000005468 0.000007287 -0.000001208 65 6 -0.000001013 -0.000083816 0.000078623 66 6 -0.000013729 0.000024469 0.000020001 67 6 0.000030118 -0.000055448 -0.000056804 68 6 0.000075644 0.000076797 0.000017954 69 6 -0.000114397 -0.000093655 -0.000146816 70 1 -0.000058976 0.000034567 0.000028600 71 1 -0.000000445 0.000000828 -0.000001662 72 1 -0.000004941 0.000001700 -0.000028108 73 1 -0.000014109 -0.000000882 0.000017158 74 1 -0.000011863 -0.000004266 0.000002820 75 8 0.000045696 -0.000028725 -0.000126392 76 8 -0.000044736 0.000034574 0.000075709 77 1 0.000042579 -0.000017819 -0.000042956 78 8 -0.000040320 0.000016302 0.000007286 79 1 0.000040037 0.000001816 0.000015108 80 8 -0.000048502 -0.000037667 0.000025236 81 1 0.000032984 -0.000005584 -0.000016635 82 6 -0.000183015 -0.000038276 -0.000005999 83 8 0.000108523 0.000103880 -0.000043173 84 8 -0.000049583 0.000010565 0.000084782 85 6 -0.000010879 -0.000011897 0.000014697 86 1 0.000020507 0.000014074 0.000016107 87 1 -0.000003727 0.000003630 -0.000019841 88 1 0.000014124 0.000001888 0.000003784 89 6 -0.000028877 0.000024300 0.000061465 90 1 0.000010520 -0.000010949 -0.000025310 91 1 0.000005128 -0.000001314 -0.000013112 92 1 0.000004486 0.000012038 -0.000017211 93 19 -0.000363117 0.000071985 0.000113836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670860 RMS 0.000130462 Leave Link 716 at Thu Oct 23 06:42:00 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001199833 RMS 0.000122282 Search for a local minimum. Step number 48 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12228D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 DE= -6.01D-06 DEPred=-5.72D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 7.1973D-01 1.1906D-01 Trust test= 1.05D+00 RLast= 3.97D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 1 -1 1 0 1 0 0 0 1 1 ITU= 0 1 -1 1 0 1 0 1 1 0 -1 1 1 1 1 1 -1 0 0 0 ITU= -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00098 0.00303 0.00346 0.00417 0.00434 Eigenvalues --- 0.00510 0.00526 0.00602 0.00650 0.00740 Eigenvalues --- 0.00825 0.00851 0.01022 0.01273 0.01304 Eigenvalues --- 0.01367 0.01391 0.01433 0.01501 0.01528 Eigenvalues --- 0.01560 0.01572 0.01583 0.01598 0.01621 Eigenvalues --- 0.01683 0.01704 0.01717 0.01772 0.01899 Eigenvalues --- 0.01982 0.02064 0.02132 0.02136 0.02311 Eigenvalues --- 0.02373 0.02439 0.02471 0.02575 0.02851 Eigenvalues --- 0.02940 0.03037 0.03129 0.03293 0.03409 Eigenvalues --- 0.03648 0.03733 0.03975 0.04085 0.04248 Eigenvalues --- 0.04382 0.04465 0.04539 0.04607 0.04671 Eigenvalues --- 0.04713 0.04783 0.04854 0.04885 0.04901 Eigenvalues --- 0.04984 0.05147 0.05215 0.05294 0.05348 Eigenvalues --- 0.05389 0.05421 0.05477 0.05516 0.05660 Eigenvalues --- 0.05799 0.05920 0.05977 0.06065 0.06377 Eigenvalues --- 0.06549 0.06605 0.06667 0.06702 0.06754 Eigenvalues --- 0.06886 0.06955 0.07054 0.07084 0.07168 Eigenvalues --- 0.07184 0.07356 0.07502 0.07588 0.07742 Eigenvalues --- 0.07807 0.07839 0.08177 0.08619 0.08870 Eigenvalues --- 0.09128 0.09204 0.09389 0.10032 0.10199 Eigenvalues --- 0.10294 0.10307 0.10374 0.10480 0.10633 Eigenvalues --- 0.10769 0.10822 0.10859 0.10953 0.11232 Eigenvalues --- 0.11700 0.11822 0.12665 0.12715 0.13093 Eigenvalues --- 0.13906 0.14514 0.14935 0.15472 0.15785 Eigenvalues --- 0.15879 0.15935 0.15952 0.15966 0.15976 Eigenvalues --- 0.15989 0.15996 0.15999 0.15999 0.16003 Eigenvalues --- 0.16004 0.16008 0.16016 0.16023 0.16024 Eigenvalues --- 0.16062 0.16072 0.16115 0.16242 0.16279 Eigenvalues --- 0.16794 0.17018 0.17275 0.17537 0.17782 Eigenvalues --- 0.18095 0.18262 0.18664 0.19090 0.19676 Eigenvalues --- 0.19757 0.20297 0.20375 0.20475 0.21050 Eigenvalues --- 0.21342 0.21786 0.22159 0.22806 0.23658 Eigenvalues --- 0.23969 0.24368 0.24592 0.24842 0.24927 Eigenvalues --- 0.25039 0.25234 0.25450 0.25525 0.25708 Eigenvalues --- 0.25864 0.25985 0.26224 0.26326 0.26551 Eigenvalues --- 0.26647 0.26876 0.27201 0.27639 0.27748 Eigenvalues --- 0.28396 0.28481 0.28959 0.29260 0.29608 Eigenvalues --- 0.29711 0.30337 0.31093 0.31156 0.31274 Eigenvalues --- 0.31391 0.31481 0.31617 0.31686 0.31731 Eigenvalues --- 0.31750 0.31781 0.31805 0.31898 0.31927 Eigenvalues --- 0.31944 0.31969 0.32056 0.32116 0.32173 Eigenvalues --- 0.32343 0.33337 0.34007 0.34024 0.34054 Eigenvalues --- 0.34061 0.34139 0.34189 0.34235 0.34248 Eigenvalues --- 0.34253 0.34283 0.34330 0.34383 0.34406 Eigenvalues --- 0.35894 0.36619 0.38344 0.39002 0.39355 Eigenvalues --- 0.39851 0.40349 0.41105 0.41493 0.41825 Eigenvalues --- 0.42373 0.42581 0.43051 0.43155 0.43247 Eigenvalues --- 0.43366 0.43627 0.44014 0.44113 0.44440 Eigenvalues --- 0.44485 0.45636 0.45711 0.45764 0.46006 Eigenvalues --- 0.46055 0.46598 0.47485 0.49572 0.50807 Eigenvalues --- 0.51536 0.52496 0.54161 0.54685 0.55566 Eigenvalues --- 0.56013 0.56332 0.57598 0.57690 0.57821 Eigenvalues --- 0.58084 0.58194 0.58276 0.58525 0.64053 Eigenvalues --- 0.72207 0.74304 0.76627 0.94153 0.96387 Eigenvalues --- 0.98126 1.17827 3.43847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-5.84254444D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.24D-05 SmlDif= 1.00D-05 RMS Error= 0.1351840469D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.12779 0.26531 -0.32055 -0.23249 0.15994 Iteration 1 RMS(Cart)= 0.00288581 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00002946 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 ITry= 1 IFail=0 DXMaxC= 1.16D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53498 0.00003 -0.00002 0.00007 0.00005 2.53503 R2 2.58949 0.00008 0.00007 -0.00007 0.00000 2.58949 R3 2.82458 -0.00012 -0.00007 -0.00017 -0.00025 2.82434 R4 7.13418 -0.00019 0.00109 0.00160 0.00270 7.13688 R5 2.88767 0.00005 -0.00007 -0.00002 -0.00010 2.88757 R6 2.07037 0.00001 0.00002 0.00006 0.00007 2.07044 R7 2.74594 0.00018 0.00006 -0.00004 0.00001 2.74595 R8 2.62859 0.00030 0.00000 -0.00013 -0.00014 2.62846 R9 2.91660 0.00002 0.00004 0.00013 0.00017 2.91677 R10 2.06568 -0.00002 -0.00002 -0.00002 -0.00004 2.06564 R11 2.68122 -0.00014 0.00021 0.00010 0.00031 2.68152 R12 2.85365 -0.00018 0.00011 0.00005 0.00016 2.85381 R13 2.07717 -0.00002 -0.00001 -0.00002 -0.00003 2.07714 R14 2.69695 0.00019 -0.00005 0.00011 0.00006 2.69701 R15 2.04913 0.00000 -0.00002 0.00000 -0.00001 2.04912 R16 2.69888 0.00018 0.00019 0.00018 0.00037 2.69925 R17 1.83831 0.00001 0.00005 0.00005 0.00010 1.83840 R18 1.83377 0.00006 0.00000 0.00001 0.00002 1.83379 R19 2.51348 0.00022 0.00012 0.00017 0.00029 2.51377 R20 2.30870 0.00021 -0.00001 0.00013 0.00012 2.30882 R21 6.86823 -0.00006 0.00151 0.00161 0.00311 6.87134 R22 2.73415 -0.00005 -0.00007 -0.00008 -0.00016 2.73400 R23 5.27689 -0.00014 0.00186 0.00102 0.00288 5.27977 R24 2.05740 0.00000 0.00001 0.00001 0.00002 2.05741 R25 2.06352 0.00001 0.00001 0.00000 0.00001 2.06353 R26 2.06389 0.00001 0.00002 0.00001 0.00002 2.06391 R27 2.91820 0.00050 0.00017 0.00032 0.00050 2.91870 R28 2.06804 -0.00006 0.00003 -0.00001 0.00003 2.06806 R29 2.69874 0.00037 -0.00031 -0.00033 -0.00064 2.69810 R30 2.87732 0.00004 -0.00006 -0.00002 -0.00008 2.87724 R31 2.90969 -0.00009 0.00006 0.00005 0.00011 2.90980 R32 2.07137 -0.00006 -0.00001 0.00004 0.00003 2.07140 R33 2.69411 -0.00012 0.00017 -0.00010 0.00007 2.69418 R34 2.68762 0.00054 -0.00019 0.00018 -0.00002 2.68761 R35 2.94637 0.00000 0.00008 0.00017 0.00026 2.94662 R36 2.07988 -0.00004 0.00002 0.00000 0.00002 2.07990 R37 2.67079 -0.00008 -0.00010 -0.00007 -0.00017 2.67061 R38 2.91573 -0.00003 -0.00015 -0.00029 -0.00043 2.91529 R39 2.07617 -0.00002 0.00000 -0.00001 -0.00001 2.07616 R40 2.67278 0.00003 0.00004 0.00011 0.00014 2.67292 R41 2.06005 0.00000 -0.00008 -0.00007 -0.00015 2.05990 R42 2.71560 0.00026 -0.00003 0.00019 0.00016 2.71577 R43 1.85852 -0.00006 0.00005 -0.00004 0.00002 1.85854 R44 1.83291 0.00005 0.00001 0.00002 0.00003 1.83293 R45 2.50698 0.00010 0.00000 0.00023 0.00023 2.50721 R46 2.30774 -0.00021 -0.00002 -0.00013 -0.00015 2.30759 R47 2.73487 0.00003 0.00001 -0.00002 -0.00001 2.73487 R48 2.91647 0.00005 -0.00013 -0.00015 -0.00029 2.91619 R49 2.06904 -0.00006 0.00005 -0.00001 0.00004 2.06908 R50 2.69408 0.00007 -0.00003 0.00001 -0.00002 2.69406 R51 2.89929 -0.00020 -0.00006 0.00001 -0.00005 2.89924 R52 2.91264 -0.00013 0.00010 -0.00014 -0.00005 2.91259 R53 2.06113 0.00002 -0.00006 0.00006 0.00001 2.06114 R54 2.71849 -0.00007 0.00002 -0.00021 -0.00019 2.71830 R55 2.65177 0.00004 -0.00001 0.00004 0.00003 2.65180 R56 2.89542 0.00004 -0.00006 0.00020 0.00014 2.89556 R57 2.07246 -0.00003 -0.00003 -0.00004 -0.00006 2.07239 R58 2.68447 0.00007 0.00004 0.00016 0.00020 2.68467 R59 2.95202 0.00026 -0.00034 0.00024 -0.00010 2.95193 R60 2.06493 -0.00003 -0.00006 -0.00004 -0.00010 2.06483 R61 2.70478 -0.00021 0.00017 -0.00018 -0.00001 2.70477 R62 2.05359 -0.00003 0.00003 0.00003 0.00006 2.05364 R63 2.72600 -0.00017 0.00016 -0.00001 0.00015 2.72615 R64 1.83878 0.00004 0.00002 0.00004 0.00006 1.83884 R65 1.83800 0.00005 -0.00007 -0.00006 -0.00013 1.83787 R66 2.50542 0.00007 -0.00014 -0.00003 -0.00017 2.50525 R67 2.31216 0.00007 0.00006 0.00004 0.00010 2.31226 R68 2.74250 0.00008 -0.00016 -0.00019 -0.00035 2.74215 R69 2.05888 -0.00001 0.00000 0.00000 0.00000 2.05889 R70 2.05877 0.00002 0.00002 0.00003 0.00005 2.05882 R71 2.06024 0.00000 0.00000 0.00002 0.00002 2.06026 R72 2.89410 -0.00014 0.00001 -0.00022 -0.00020 2.89389 R73 2.08193 -0.00003 0.00003 -0.00002 0.00001 2.08194 R74 2.70001 0.00001 -0.00006 -0.00001 -0.00007 2.69994 R75 2.90328 -0.00010 0.00001 -0.00001 0.00001 2.90329 R76 2.90931 -0.00003 -0.00002 -0.00003 -0.00005 2.90926 R77 2.06804 -0.00001 -0.00002 -0.00001 -0.00003 2.06801 R78 2.69131 0.00005 0.00007 0.00014 0.00021 2.69152 R79 2.66988 0.00002 -0.00003 -0.00001 -0.00003 2.66985 R80 2.91871 -0.00001 -0.00002 0.00002 0.00001 2.91871 R81 2.06836 0.00000 -0.00002 0.00001 -0.00001 2.06835 R82 2.66192 0.00003 0.00000 0.00003 0.00003 2.66195 R83 2.90643 -0.00001 -0.00006 -0.00001 -0.00007 2.90636 R84 2.07171 -0.00002 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D176 -2.41125 0.00010 -0.00202 0.00135 -0.00067 -2.41192 D177 -0.30339 0.00004 -0.00224 0.00109 -0.00115 -0.30454 D178 -0.21303 -0.00012 -0.00171 0.00133 -0.00038 -0.21341 D179 1.82789 0.00010 -0.00171 0.00172 0.00001 1.82790 D180 -2.34743 0.00004 -0.00193 0.00146 -0.00047 -2.34790 D181 1.65631 0.00013 -0.00361 -0.00268 -0.00630 1.65001 D182 -0.51458 -0.00001 -0.00352 -0.00345 -0.00697 -0.52155 D183 -2.59275 0.00002 -0.00358 -0.00340 -0.00698 -2.59973 D184 2.16627 -0.00002 -0.00075 0.00119 0.00044 2.16671 D185 -2.02450 -0.00004 -0.00062 0.00131 0.00069 -2.02381 D186 0.06354 -0.00002 -0.00076 0.00115 0.00039 0.06393 D187 -0.13747 -0.00002 -0.00203 0.00010 -0.00192 -0.13940 D188 3.00188 0.00001 -0.00051 0.00018 -0.00033 3.00155 D189 -0.88555 0.00000 0.00143 0.00093 0.00236 -0.88319 D190 1.26364 -0.00002 0.00146 0.00076 0.00222 1.26586 D191 -2.95188 -0.00001 0.00148 0.00089 0.00237 -2.94951 D192 -3.13080 -0.00001 0.00013 -0.00005 0.00008 -3.13072 D193 1.08879 -0.00001 0.00028 -0.00009 0.00019 1.08898 D194 -1.03289 -0.00001 0.00013 -0.00010 0.00004 -1.03286 D195 1.06171 -0.00003 0.00006 0.00000 0.00006 1.06177 D196 -1.00188 -0.00002 0.00021 -0.00004 0.00017 -1.00171 D197 -3.12357 -0.00002 0.00007 -0.00005 0.00002 -3.12355 D198 -1.06274 0.00003 -0.00008 0.00014 0.00006 -1.06268 D199 -3.12633 0.00003 0.00007 0.00010 0.00017 -3.12616 D200 1.03516 0.00003 -0.00008 0.00010 0.00002 1.03518 D201 1.05789 0.00001 -0.00015 -0.00007 -0.00022 1.05767 D202 -1.01306 0.00001 -0.00014 0.00004 -0.00010 -1.01316 D203 -3.07452 -0.00003 -0.00003 -0.00023 -0.00027 -3.07478 D204 3.03017 -0.00001 0.00185 -0.00050 0.00136 3.03152 D205 -0.15031 -0.00001 0.00146 -0.00130 0.00016 -0.15015 D206 -1.18738 -0.00003 0.00168 -0.00053 0.00114 -1.18623 D207 1.91533 -0.00003 0.00128 -0.00133 -0.00005 1.91528 D208 0.89189 -0.00003 0.00168 -0.00043 0.00124 0.89313 D209 -2.28859 -0.00002 0.00128 -0.00123 0.00005 -2.28854 D210 2.95706 0.00000 0.00019 -0.00023 -0.00004 2.95702 D211 0.89658 0.00000 0.00026 -0.00023 0.00003 0.89661 D212 -1.12177 0.00000 0.00033 -0.00020 0.00013 -1.12164 D213 0.92815 0.00001 0.00021 -0.00018 0.00003 0.92818 D214 -1.13234 0.00001 0.00028 -0.00017 0.00010 -1.13223 D215 3.13250 0.00001 0.00034 -0.00014 0.00020 3.13270 D216 -1.21590 0.00000 0.00032 -0.00036 -0.00004 -1.21594 D217 3.00680 0.00000 0.00039 -0.00035 0.00003 3.00683 D218 0.98845 -0.00001 0.00045 -0.00032 0.00013 0.98858 D219 -1.02705 0.00003 -0.00006 0.00018 0.00012 -1.02693 D220 -3.11685 0.00002 -0.00006 0.00028 0.00022 -3.11663 D221 1.06114 0.00000 -0.00010 0.00028 0.00018 1.06132 D222 -2.79443 -0.00003 0.00032 -0.00068 -0.00036 -2.79479 D223 -0.69285 -0.00002 0.00040 -0.00083 -0.00043 -0.69327 D224 1.34376 -0.00001 0.00040 -0.00081 -0.00041 1.34335 D225 -0.88410 -0.00001 -0.00001 0.00019 0.00018 -0.88392 D226 1.18843 -0.00001 0.00010 0.00014 0.00024 1.18867 D227 -3.04752 0.00002 0.00019 0.00021 0.00040 -3.04712 D228 1.17009 -0.00001 -0.00006 0.00021 0.00015 1.17024 D229 -3.04056 0.00000 0.00005 0.00016 0.00021 -3.04035 D230 -0.99332 0.00002 0.00014 0.00022 0.00037 -0.99295 D231 -3.05904 -0.00001 -0.00012 0.00019 0.00007 -3.05897 D232 -0.98651 -0.00001 -0.00001 0.00014 0.00013 -0.98638 D233 1.06073 0.00002 0.00008 0.00021 0.00029 1.06102 D234 -0.92717 0.00001 -0.00069 -0.00020 -0.00089 -0.92806 D235 1.24837 0.00001 -0.00055 -0.00012 -0.00068 1.24769 D236 -2.96073 0.00000 -0.00063 -0.00016 -0.00079 -2.96152 D237 -1.14877 0.00002 -0.00041 -0.00015 -0.00056 -1.14933 D238 0.92717 0.00000 -0.00022 -0.00008 -0.00030 0.92687 D239 3.05006 0.00000 -0.00016 0.00000 -0.00016 3.04990 D240 3.06060 0.00002 -0.00052 -0.00019 -0.00070 3.05989 D241 -1.14665 -0.00001 -0.00033 -0.00012 -0.00045 -1.14709 D242 0.97624 0.00000 -0.00027 -0.00003 -0.00030 0.97594 D243 1.03198 0.00004 -0.00059 -0.00009 -0.00068 1.03130 D244 3.10792 0.00001 -0.00040 -0.00002 -0.00042 3.10750 D245 -1.05237 0.00001 -0.00034 0.00006 -0.00028 -1.05265 D246 1.37090 0.00000 -0.00037 -0.00054 -0.00091 1.36999 D247 -0.78342 0.00000 -0.00018 -0.00052 -0.00070 -0.78413 D248 -2.83847 0.00002 -0.00027 -0.00041 -0.00068 -2.83915 D249 0.08467 -0.00002 -0.00019 -0.00007 -0.00026 0.08441 D250 -3.01889 -0.00002 0.00020 0.00072 0.00091 -3.01798 D251 2.78431 -0.00001 0.00003 -0.00101 -0.00098 2.78333 D252 -1.42283 -0.00001 0.00002 -0.00105 -0.00103 -1.42386 D253 0.71783 -0.00001 0.00004 -0.00100 -0.00096 0.71688 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.011645 0.001800 NO RMS Displacement 0.002890 0.001200 NO Predicted change in Energy=-4.668580D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:42:01 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.430633 1.151006 0.892790 2 6 0 -5.474309 -0.716151 -0.270527 3 6 0 -6.501433 -0.466565 -1.373985 4 6 0 -7.846891 -0.131753 -0.695753 5 6 0 -7.651623 0.881541 0.406843 6 1 0 -6.648600 -1.372826 -1.967183 7 1 0 -8.503001 0.291214 -1.469576 8 1 0 -8.504627 1.421040 0.803239 9 1 0 -5.860627 -1.464811 0.429954 10 8 0 -5.290161 0.524474 0.463249 11 8 0 -4.167033 -1.032758 -0.624714 12 8 0 -6.081489 0.563563 -2.254919 13 1 0 -5.641298 1.253829 -1.729387 14 8 0 -8.356556 -1.374798 -0.214116 15 1 0 -9.208951 -1.219258 0.222814 16 6 0 -6.090046 2.218716 1.881603 17 8 0 -7.165835 2.753374 2.452852 18 8 0 -4.939516 2.559917 2.110939 19 6 0 -6.925078 3.822427 3.397468 20 1 0 -7.911852 4.119318 3.748867 21 1 0 -6.310654 3.459848 4.224160 22 1 0 -6.421677 4.655194 2.901548 23 6 0 -2.582245 -0.475275 -2.315533 24 6 0 -1.392538 -1.554717 -0.507610 25 6 0 -1.659280 -2.814161 -1.352374 26 6 0 -3.137781 -2.847179 -1.846660 27 6 0 -3.735144 -1.427141 -1.927869 28 1 0 -2.050365 -0.889730 -3.177496 29 1 0 -1.503207 -3.680412 -0.691581 30 1 0 -3.094212 -3.249146 -2.868211 31 1 0 -4.544634 -1.383330 -2.656578 32 1 0 -2.006174 -1.611395 0.398895 33 8 0 -1.704292 -0.346340 -1.196999 34 8 0 -0.054480 -1.490556 -0.029909 35 8 0 -0.826347 -2.870034 -2.492686 36 1 0 0.089545 -3.067005 -2.193332 37 8 0 -3.996881 -3.606347 -1.018239 38 1 0 -3.832031 -4.546690 -1.189628 39 6 0 -3.100037 0.911253 -2.672824 40 8 0 -3.351174 0.977725 -3.973901 41 8 0 -3.298696 1.814081 -1.874963 42 6 0 1.705535 0.016987 0.496936 43 6 0 3.765872 -1.165489 0.090593 44 6 0 3.335335 -1.055436 -1.385232 45 6 0 1.873868 -1.476852 -1.570598 46 6 0 0.920875 -0.641679 -0.657130 47 1 0 2.180572 0.927188 0.116533 48 1 0 3.982133 -1.724964 -1.964933 49 1 0 1.609860 -1.311830 -2.617964 50 1 0 0.425192 0.135491 -1.232728 51 1 0 4.078839 -2.183096 0.327593 52 8 0 2.690521 -0.881048 1.002672 53 8 0 4.824146 -0.264487 0.284052 54 8 0 3.423411 0.282279 -1.855397 55 1 0 4.303236 0.604160 -1.592387 56 8 0 1.725147 -2.881710 -1.340641 57 1 0 1.462203 -2.994948 -0.411173 58 6 0 0.694207 0.474323 1.556116 59 8 0 0.620574 0.007584 2.794772 60 8 0 -0.101413 1.338899 1.214525 61 6 0 1.348161 -1.116993 3.352966 62 1 0 1.248305 -1.992183 2.711785 63 1 0 2.398080 -0.866638 3.501151 64 1 0 0.862117 -1.291904 4.313068 65 6 0 7.214578 -0.578249 0.508685 66 6 0 7.533200 1.720439 1.049178 67 6 0 6.218857 1.795003 1.847325 68 6 0 5.824867 0.397056 2.372728 69 6 0 5.860149 -0.622623 1.221907 70 1 0 7.988299 -0.865356 1.238550 71 1 0 5.434840 2.138495 1.165188 72 1 0 6.550451 0.089796 3.134942 73 1 0 5.672786 -1.628894 1.609109 74 1 0 7.714980 2.662310 0.522468 75 8 0 7.480366 0.737628 0.019663 76 8 0 8.556154 1.452154 1.986010 77 1 0 9.411131 1.702602 1.602695 78 8 0 6.313968 2.767947 2.861529 79 1 0 7.112730 2.558739 3.375311 80 8 0 4.561730 0.393514 3.007940 81 1 0 3.895637 0.387615 2.298959 82 6 0 7.273389 -1.571870 -0.661631 83 8 0 8.338828 -1.575435 -1.474144 84 8 0 6.391505 -2.384076 -0.842382 85 6 0 9.509065 -0.763914 -1.272978 86 1 0 10.294080 -1.255609 -1.848794 87 1 0 9.340573 0.246910 -1.646358 88 1 0 9.800684 -0.727665 -0.219544 89 6 0 -3.997803 2.175379 -4.465803 90 1 0 -5.034904 2.188570 -4.123612 91 1 0 -3.467168 3.062342 -4.115504 92 1 0 -3.954507 2.097856 -5.550943 93 19 0 -2.684469 1.611686 0.761244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1039297 0.0227636 0.0206916 Leave Link 202 at Thu Oct 23 06:42:01 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8757.9802220394 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:42:01 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 766 769 773 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:42:04 2014, MaxMem= 1048576000 cpu: 22.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:42:04 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.000122 0.000175 -0.000206 Rot= 1.000000 0.000015 0.000005 0.000016 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 06:42:06 2014, MaxMem= 1048576000 cpu: 17.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09387762806 DIIS: error= 5.68D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09387762806 IErMin= 1 ErrMin= 5.68D-05 ErrMax= 5.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-05 BMatP= 2.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=1.23D-03 OVMax= 8.80D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 E= -3496.09392549941 Delta-E= -0.000047871352 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09392549941 IErMin= 2 ErrMin= 1.28D-05 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-07 BMatP= 2.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-01 0.103D+01 Coeff: -0.299D-01 0.103D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=1.92D-04 DE=-4.79D-05 OVMax= 3.73D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.66D-06 CP: 1.00D+00 1.04D+00 E= -3496.09392497249 Delta-E= 0.000000526921 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09392549941 IErMin= 2 ErrMin= 1.28D-05 ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 8.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.645D+00 0.401D+00 Coeff: -0.455D-01 0.645D+00 0.401D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=1.32D-04 DE= 5.27D-07 OVMax= 3.08D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.37D-07 CP: 1.00D+00 1.07D+00 4.77D-01 E= -3496.09392645152 Delta-E= -0.000001479035 Rises=F Damp=F DIIS: error= 4.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09392645152 IErMin= 4 ErrMin= 4.04D-06 ErrMax= 4.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-08 BMatP= 8.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-01 0.204D+00 0.178D+00 0.635D+00 Coeff: -0.169D-01 0.204D+00 0.178D+00 0.635D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=3.24D-05 DE=-1.48D-06 OVMax= 1.00D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.52D-07 CP: 1.00D+00 1.07D+00 4.92D-01 7.35D-01 E= -3496.09392647601 Delta-E= -0.000000024484 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09392647601 IErMin= 5 ErrMin= 2.48D-06 ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 4.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-02 0.720D-01 0.773D-01 0.409D+00 0.448D+00 Coeff: -0.649D-02 0.720D-01 0.773D-01 0.409D+00 0.448D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=1.46D-05 DE=-2.45D-08 OVMax= 4.24D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.81D-08 CP: 1.00D+00 1.07D+00 4.98D-01 8.08D-01 6.06D-01 E= -3496.09392648743 Delta-E= -0.000000011425 Rises=F Damp=F DIIS: error= 4.47D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09392648743 IErMin= 6 ErrMin= 4.47D-07 ErrMax= 4.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-10 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.746D-03 0.522D-02 0.125D-01 0.110D+00 0.218D+00 0.654D+00 Coeff: -0.746D-03 0.522D-02 0.125D-01 0.110D+00 0.218D+00 0.654D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.48D-08 MaxDP=2.99D-06 DE=-1.14D-08 OVMax= 4.87D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 1.07D+00 5.01D-01 8.24D-01 6.49D-01 CP: 7.49D-01 E= -3496.09392648805 Delta-E= -0.000000000618 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09392648805 IErMin= 7 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-11 BMatP= 6.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-03-0.438D-02-0.624D-03 0.215D-01 0.773D-01 0.357D+00 Coeff-Com: 0.549D+00 Coeff: 0.207D-03-0.438D-02-0.624D-03 0.215D-01 0.773D-01 0.357D+00 Coeff: 0.549D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.14D-06 DE=-6.18D-10 OVMax= 2.28D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.91D-09 CP: 1.00D+00 1.07D+00 5.01D-01 8.24D-01 6.63D-01 CP: 7.92D-01 6.22D-01 E= -3496.09392648824 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 7.50D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09392648824 IErMin= 8 ErrMin= 7.50D-08 ErrMax= 7.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 9.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.333D-02-0.178D-02 0.880D-03 0.234D-01 0.146D+00 Coeff-Com: 0.334D+00 0.501D+00 Coeff: 0.206D-03-0.333D-02-0.178D-02 0.880D-03 0.234D-01 0.146D+00 Coeff: 0.334D+00 0.501D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.06D-09 MaxDP=5.66D-07 DE=-1.86D-10 OVMax= 1.52D-06 SCF Done: E(RB3LYP) = -3496.09392649 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0075 KE= 3.470110750914D+03 PE=-2.568952467512D+04 EE= 9.965339775680D+03 Leave Link 502 at Thu Oct 23 06:45:17 2014, MaxMem= 1048576000 cpu: 1523.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:45:18 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:45:18 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:46:30 2014, MaxMem= 1048576000 cpu: 570.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.68479069D+00 9.28309271D-01 3.18240234D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283622 -0.000035903 0.000399896 2 6 0.000269956 0.000064122 -0.000210370 3 6 -0.000040415 0.000098540 -0.000084599 4 6 0.000033799 0.000155946 0.000054954 5 6 -0.000040738 -0.000019435 -0.000206785 6 1 -0.000073766 0.000031200 0.000004837 7 1 0.000040005 -0.000001100 -0.000019017 8 1 -0.000024932 -0.000052765 0.000015449 9 1 -0.000036844 0.000023365 -0.000002732 10 8 -0.000256600 0.000396735 -0.000377278 11 8 -0.000065937 -0.000627866 0.000372229 12 8 0.000082392 -0.000252399 0.000117463 13 1 -0.000060884 0.000014109 -0.000011195 14 8 -0.000049605 -0.000134498 0.000025883 15 1 -0.000034016 0.000006912 0.000040737 16 6 -0.000089052 -0.000334799 -0.000101454 17 8 -0.000012500 0.000225497 0.000023171 18 8 0.000225025 -0.000003422 -0.000025121 19 6 -0.000020484 -0.000036216 -0.000015313 20 1 0.000002307 0.000002511 -0.000001200 21 1 0.000004697 0.000000157 0.000006731 22 1 0.000001122 0.000012934 -0.000004173 23 6 -0.000080638 0.000193890 -0.000506696 24 6 -0.000107374 0.000332435 -0.000328322 25 6 -0.000006326 0.000002411 0.000118231 26 6 -0.000016913 -0.000028345 -0.000063726 27 6 -0.000108620 0.000314440 0.000165565 28 1 -0.000013770 0.000035451 0.000049124 29 1 0.000039782 0.000023060 -0.000048889 30 1 0.000012914 -0.000032731 0.000035464 31 1 -0.000033931 -0.000010767 -0.000020459 32 1 0.000009053 -0.000000922 -0.000073381 33 8 0.000074001 -0.000273627 0.000347856 34 8 0.000310131 -0.000278863 0.000276542 35 8 0.000064050 0.000036710 -0.000045830 36 1 -0.000096668 -0.000056956 0.000097816 37 8 -0.000010413 0.000042670 -0.000034768 38 1 0.000018871 -0.000036694 0.000009642 39 6 -0.000138582 0.000084199 0.000164687 40 8 0.000078311 -0.000080087 -0.000066765 41 8 0.000124908 -0.000006219 -0.000177684 42 6 -0.000241904 0.000064264 -0.000157217 43 6 -0.000105777 -0.000034920 0.000034554 44 6 0.000047707 0.000048231 -0.000046338 45 6 0.000066523 -0.000421656 -0.000012356 46 6 -0.000169263 0.000140043 0.000135468 47 1 0.000017050 -0.000065707 0.000016113 48 1 0.000007060 0.000014007 0.000011823 49 1 0.000006634 0.000093553 0.000020036 50 1 -0.000022851 -0.000054011 -0.000000034 51 1 0.000032379 -0.000024160 -0.000020950 52 8 0.000110807 0.000008249 -0.000049878 53 8 0.000223989 0.000076323 0.000027665 54 8 0.000009981 -0.000010894 0.000021285 55 1 0.000019082 -0.000009942 -0.000029603 56 8 0.000169829 0.000227898 -0.000079717 57 1 -0.000133748 -0.000018661 0.000040898 58 6 0.000255358 0.000128861 0.000064782 59 8 -0.000134544 0.000068549 0.000003964 60 8 0.000078412 0.000011399 -0.000132038 61 6 0.000069121 -0.000194516 0.000085879 62 1 0.000002390 0.000007524 0.000008698 63 1 -0.000001987 0.000006696 -0.000016348 64 1 -0.000010458 0.000031796 -0.000002154 65 6 -0.000012164 -0.000068147 0.000035916 66 6 -0.000010370 0.000003004 -0.000001450 67 6 0.000021205 -0.000045677 -0.000040837 68 6 0.000135232 0.000085933 0.000025372 69 6 -0.000197810 -0.000062000 -0.000124072 70 1 -0.000049351 0.000022842 0.000012386 71 1 -0.000000342 0.000005767 -0.000006106 72 1 0.000004988 0.000012142 -0.000020490 73 1 0.000000751 -0.000003943 0.000025556 74 1 -0.000005882 -0.000000030 -0.000004731 75 8 0.000067896 0.000013194 -0.000089955 76 8 -0.000036470 0.000022645 0.000057130 77 1 0.000030254 -0.000018524 -0.000035199 78 8 -0.000041746 0.000002659 0.000016635 79 1 0.000032235 0.000005706 -0.000000723 80 8 -0.000012105 -0.000000927 0.000043132 81 1 0.000015987 -0.000022108 -0.000001142 82 6 -0.000064440 -0.000130581 0.000095123 83 8 0.000096186 0.000124001 -0.000056198 84 8 -0.000084201 0.000038556 0.000030816 85 6 -0.000060805 -0.000024004 0.000021815 86 1 0.000015581 0.000014692 0.000009384 87 1 -0.000006877 0.000023726 -0.000016963 88 1 0.000006843 0.000006044 0.000009200 89 6 -0.000008931 0.000018281 0.000028443 90 1 0.000015732 0.000004305 -0.000011091 91 1 -0.000011049 0.000002096 0.000004607 92 1 0.000007851 -0.000002050 -0.000009164 93 19 -0.000399924 0.000085793 0.000177554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627866 RMS 0.000122271 Leave Link 716 at Thu Oct 23 06:46:30 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001276641 RMS 0.000121998 Search for a local minimum. Step number 49 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12200D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 DE= -6.16D-06 DEPred=-4.67D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-02 DXNew= 7.1973D-01 9.7013D-02 Trust test= 1.32D+00 RLast= 3.23D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 0 1 0 0 0 1 ITU= 1 0 1 -1 1 0 1 0 1 1 0 -1 1 1 1 1 1 -1 0 0 ITU= 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00113 0.00249 0.00335 0.00418 0.00466 Eigenvalues --- 0.00510 0.00537 0.00590 0.00631 0.00738 Eigenvalues --- 0.00833 0.00860 0.00989 0.01208 0.01307 Eigenvalues --- 0.01368 0.01394 0.01433 0.01500 0.01532 Eigenvalues --- 0.01559 0.01572 0.01585 0.01597 0.01619 Eigenvalues --- 0.01684 0.01702 0.01718 0.01771 0.01915 Eigenvalues --- 0.01990 0.02074 0.02129 0.02199 0.02320 Eigenvalues --- 0.02393 0.02461 0.02508 0.02581 0.02847 Eigenvalues --- 0.02939 0.03014 0.03140 0.03288 0.03407 Eigenvalues --- 0.03623 0.03744 0.03977 0.04103 0.04330 Eigenvalues --- 0.04400 0.04487 0.04578 0.04603 0.04674 Eigenvalues --- 0.04732 0.04809 0.04852 0.04892 0.04930 Eigenvalues --- 0.04984 0.05150 0.05212 0.05302 0.05342 Eigenvalues --- 0.05377 0.05462 0.05505 0.05545 0.05662 Eigenvalues --- 0.05787 0.05899 0.05944 0.06159 0.06390 Eigenvalues --- 0.06546 0.06595 0.06631 0.06692 0.06753 Eigenvalues --- 0.06935 0.06984 0.07053 0.07079 0.07170 Eigenvalues --- 0.07195 0.07349 0.07509 0.07602 0.07758 Eigenvalues --- 0.07828 0.07838 0.08171 0.08617 0.08857 Eigenvalues --- 0.09145 0.09210 0.09375 0.10054 0.10200 Eigenvalues --- 0.10293 0.10307 0.10351 0.10481 0.10541 Eigenvalues --- 0.10768 0.10823 0.10858 0.10949 0.11233 Eigenvalues --- 0.11738 0.11896 0.12651 0.12678 0.13115 Eigenvalues --- 0.13892 0.14484 0.14929 0.15399 0.15789 Eigenvalues --- 0.15910 0.15930 0.15951 0.15971 0.15978 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16003 Eigenvalues --- 0.16005 0.16009 0.16016 0.16022 0.16037 Eigenvalues --- 0.16053 0.16068 0.16129 0.16263 0.16298 Eigenvalues --- 0.16776 0.17019 0.17289 0.17574 0.17800 Eigenvalues --- 0.18221 0.18327 0.18682 0.19177 0.19688 Eigenvalues --- 0.19732 0.20240 0.20401 0.20520 0.21064 Eigenvalues --- 0.21478 0.21892 0.22185 0.22786 0.23650 Eigenvalues --- 0.23945 0.24304 0.24581 0.24814 0.24932 Eigenvalues --- 0.25022 0.25258 0.25432 0.25523 0.25697 Eigenvalues --- 0.25868 0.25967 0.26223 0.26325 0.26550 Eigenvalues --- 0.26670 0.26985 0.27203 0.27692 0.27799 Eigenvalues --- 0.27999 0.28452 0.28914 0.29217 0.29596 Eigenvalues --- 0.29925 0.30283 0.31065 0.31121 0.31298 Eigenvalues --- 0.31409 0.31496 0.31594 0.31678 0.31722 Eigenvalues --- 0.31749 0.31758 0.31803 0.31854 0.31915 Eigenvalues --- 0.31941 0.31967 0.32033 0.32118 0.32167 Eigenvalues --- 0.32301 0.33200 0.34011 0.34024 0.34055 Eigenvalues --- 0.34061 0.34132 0.34186 0.34235 0.34244 Eigenvalues --- 0.34251 0.34282 0.34330 0.34383 0.34407 Eigenvalues --- 0.35396 0.35860 0.38400 0.38928 0.39221 Eigenvalues --- 0.39758 0.40478 0.41028 0.41654 0.41790 Eigenvalues --- 0.42364 0.42419 0.43051 0.43146 0.43205 Eigenvalues --- 0.43332 0.43484 0.44003 0.44116 0.44408 Eigenvalues --- 0.44463 0.45586 0.45693 0.45831 0.45992 Eigenvalues --- 0.46222 0.46463 0.46786 0.49721 0.50855 Eigenvalues --- 0.51866 0.52495 0.53773 0.54172 0.55614 Eigenvalues --- 0.55656 0.56300 0.57587 0.57681 0.57793 Eigenvalues --- 0.58065 0.58158 0.58252 0.58330 0.64076 Eigenvalues --- 0.72414 0.74427 0.76640 0.94033 0.96459 Eigenvalues --- 0.97735 1.20132 3.30394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-6.21842196D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.85D-06 SmlDif= 1.00D-05 RMS Error= 0.1648710525D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.61467 -0.13326 -0.45993 -0.17271 0.15123 Iteration 1 RMS(Cart)= 0.00395960 RMS(Int)= 0.00000770 Iteration 2 RMS(Cart)= 0.00008288 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 ITry= 1 IFail=0 DXMaxC= 1.94D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53503 0.00005 0.00005 0.00008 0.00013 2.53516 R2 2.58949 0.00016 0.00008 0.00010 0.00018 2.58968 R3 2.82434 -0.00007 -0.00022 -0.00014 -0.00037 2.82397 R4 7.13688 -0.00016 0.00260 0.00174 0.00435 7.14123 R5 2.88757 0.00006 -0.00012 0.00017 0.00006 2.88763 R6 2.07044 -0.00001 0.00007 0.00003 0.00011 2.07055 R7 2.74595 0.00028 0.00002 0.00028 0.00030 2.74626 R8 2.62846 0.00019 -0.00017 -0.00028 -0.00045 2.62801 R9 2.91677 -0.00002 0.00018 0.00011 0.00029 2.91706 R10 2.06564 -0.00002 -0.00001 -0.00004 -0.00005 2.06560 R11 2.68152 -0.00023 0.00030 -0.00009 0.00021 2.68173 R12 2.85381 -0.00019 0.00013 -0.00008 0.00006 2.85387 R13 2.07714 -0.00001 -0.00002 0.00001 -0.00001 2.07713 R14 2.69701 0.00016 0.00002 0.00010 0.00012 2.69713 R15 2.04912 0.00000 -0.00001 0.00001 -0.00001 2.04911 R16 2.69925 0.00015 0.00042 0.00012 0.00054 2.69979 R17 1.83840 -0.00002 0.00009 0.00002 0.00011 1.83851 R18 1.83379 0.00005 0.00000 0.00003 0.00002 1.83382 R19 2.51377 0.00011 0.00006 0.00012 0.00018 2.51394 R20 2.30882 0.00011 -0.00004 -0.00017 -0.00021 2.30860 R21 6.87134 -0.00011 0.00277 0.00140 0.00416 6.87550 R22 2.73400 -0.00003 -0.00013 -0.00011 -0.00024 2.73376 R23 5.27977 -0.00016 0.00279 0.00129 0.00409 5.28385 R24 2.05741 0.00000 0.00002 0.00001 0.00003 2.05744 R25 2.06353 0.00001 0.00001 0.00002 0.00003 2.06355 R26 2.06391 0.00001 0.00002 0.00001 0.00003 2.06394 R27 2.91870 0.00045 0.00052 0.00043 0.00095 2.91965 R28 2.06806 -0.00006 0.00007 -0.00002 0.00005 2.06811 R29 2.69810 0.00045 -0.00074 -0.00005 -0.00079 2.69731 R30 2.87724 0.00003 -0.00008 -0.00013 -0.00021 2.87704 R31 2.90980 -0.00009 0.00010 -0.00005 0.00005 2.90984 R32 2.07140 -0.00007 0.00006 -0.00003 0.00002 2.07142 R33 2.69418 -0.00010 0.00004 -0.00003 0.00001 2.69419 R34 2.68761 0.00048 -0.00015 0.00025 0.00010 2.68771 R35 2.94662 0.00001 0.00024 0.00028 0.00052 2.94715 R36 2.07990 -0.00004 0.00003 -0.00004 -0.00001 2.07989 R37 2.67061 -0.00006 -0.00025 0.00003 -0.00022 2.67039 R38 2.91529 0.00006 -0.00039 0.00002 -0.00037 2.91493 R39 2.07616 -0.00002 0.00001 0.00000 0.00000 2.07616 R40 2.67292 -0.00003 0.00015 -0.00003 0.00012 2.67304 R41 2.05990 0.00004 -0.00013 -0.00003 -0.00016 2.05974 R42 2.71577 0.00018 0.00012 -0.00002 0.00009 2.71586 R43 1.85854 -0.00005 0.00000 -0.00003 -0.00004 1.85851 R44 1.83293 0.00004 0.00001 0.00002 0.00003 1.83296 R45 2.50721 0.00003 0.00022 0.00015 0.00036 2.50757 R46 2.30759 -0.00014 -0.00016 -0.00009 -0.00025 2.30734 R47 2.73487 0.00002 0.00000 -0.00002 -0.00001 2.73485 R48 2.91619 0.00007 -0.00022 -0.00022 -0.00044 2.91574 R49 2.06908 -0.00005 0.00011 -0.00003 0.00008 2.06917 R50 2.69406 0.00011 -0.00006 0.00018 0.00012 2.69418 R51 2.89924 -0.00015 -0.00005 -0.00013 -0.00018 2.89906 R52 2.91259 -0.00008 0.00008 -0.00005 0.00003 2.91262 R53 2.06114 0.00003 -0.00006 0.00013 0.00006 2.06120 R54 2.71830 -0.00003 -0.00011 -0.00012 -0.00023 2.71807 R55 2.65180 0.00010 0.00009 0.00001 0.00009 2.65189 R56 2.89556 0.00002 0.00008 0.00020 0.00028 2.89584 R57 2.07239 -0.00001 -0.00003 -0.00002 -0.00005 2.07234 R58 2.68467 -0.00001 0.00018 0.00001 0.00019 2.68486 R59 2.95193 0.00021 -0.00025 0.00009 -0.00016 2.95176 R60 2.06483 -0.00001 -0.00007 -0.00003 -0.00010 2.06473 R61 2.70477 -0.00022 -0.00005 -0.00028 -0.00032 2.70444 R62 2.05364 -0.00003 0.00011 0.00003 0.00013 2.05378 R63 2.72615 -0.00011 0.00028 -0.00006 0.00022 2.72637 R64 1.83884 0.00001 0.00004 0.00001 0.00004 1.83889 R65 1.83787 0.00008 -0.00017 -0.00001 -0.00018 1.83769 R66 2.50525 0.00011 -0.00017 0.00012 -0.00005 2.50520 R67 2.31226 -0.00001 0.00010 -0.00001 0.00009 2.31235 R68 2.74215 0.00018 -0.00040 0.00003 -0.00037 2.74178 R69 2.05889 -0.00001 0.00000 -0.00004 -0.00004 2.05885 R70 2.05882 0.00000 0.00006 0.00003 0.00009 2.05891 R71 2.06026 0.00000 0.00001 0.00001 0.00003 2.06028 R72 2.89389 -0.00010 0.00000 -0.00027 -0.00027 2.89362 R73 2.08194 -0.00003 0.00004 -0.00002 0.00002 2.08196 R74 2.69994 0.00003 -0.00007 0.00006 -0.00001 2.69993 R75 2.90329 -0.00011 0.00002 -0.00002 0.00000 2.90329 R76 2.90926 -0.00003 -0.00009 0.00003 -0.00006 2.90919 R77 2.06801 0.00000 -0.00003 0.00001 -0.00002 2.06799 R78 2.69152 -0.00001 0.00018 0.00011 0.00029 2.69181 R79 2.66985 0.00001 -0.00005 -0.00002 -0.00007 2.66977 R80 2.91871 -0.00001 0.00003 -0.00009 -0.00006 2.91865 R81 2.06835 0.00000 -0.00001 0.00004 0.00003 2.06837 R82 2.66195 0.00002 0.00003 0.00001 0.00005 2.66200 R83 2.90636 0.00006 0.00006 -0.00012 -0.00005 2.90630 R84 2.07169 -0.00001 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1.08898 -0.00002 0.00061 -0.00132 -0.00071 1.08827 D194 -1.03286 -0.00001 0.00059 -0.00138 -0.00079 -1.03365 D195 1.06177 0.00001 0.00072 -0.00185 -0.00113 1.06064 D196 -1.00171 -0.00004 0.00057 -0.00131 -0.00075 -1.00245 D197 -3.12355 -0.00003 0.00056 -0.00138 -0.00082 -3.12437 D198 -1.06268 0.00006 0.00064 -0.00180 -0.00116 -1.06384 D199 -3.12616 0.00001 0.00049 -0.00126 -0.00077 -3.12693 D200 1.03518 0.00003 0.00047 -0.00132 -0.00085 1.03434 D201 1.05767 0.00004 -0.00026 0.00014 -0.00012 1.05754 D202 -1.01316 0.00001 -0.00022 0.00029 0.00007 -1.01310 D203 -3.07478 0.00000 -0.00012 -0.00007 -0.00019 -3.07497 D204 3.03152 -0.00006 0.00233 -0.00149 0.00084 3.03236 D205 -0.15015 0.00001 0.00231 -0.00061 0.00170 -0.14845 D206 -1.18623 -0.00006 0.00214 -0.00159 0.00055 -1.18569 D207 1.91528 0.00001 0.00213 -0.00072 0.00141 1.91669 D208 0.89313 -0.00009 0.00206 -0.00127 0.00079 0.89392 D209 -2.28854 -0.00001 0.00205 -0.00039 0.00166 -2.28688 D210 2.95702 0.00001 0.00010 0.00004 0.00013 2.95716 D211 0.89661 0.00000 0.00019 0.00006 0.00024 0.89685 D212 -1.12164 0.00000 0.00030 0.00005 0.00034 -1.12130 D213 0.92818 0.00001 0.00019 -0.00005 0.00014 0.92832 D214 -1.13223 0.00000 0.00028 -0.00003 0.00025 -1.13198 D215 3.13270 -0.00001 0.00039 -0.00005 0.00035 3.13304 D216 -1.21594 0.00001 0.00017 0.00017 0.00034 -1.21560 D217 3.00683 0.00000 0.00026 0.00019 0.00045 3.00728 D218 0.98858 0.00000 0.00037 0.00018 0.00055 0.98912 D219 -1.02693 0.00003 -0.00011 0.00063 0.00052 -1.02642 D220 -3.11663 0.00002 0.00002 0.00049 0.00051 -3.11613 D221 1.06132 0.00000 -0.00002 0.00047 0.00045 1.06176 D222 -2.79479 -0.00002 -0.00014 -0.00045 -0.00059 -2.79538 D223 -0.69327 -0.00002 -0.00016 -0.00030 -0.00046 -0.69373 D224 1.34335 -0.00002 -0.00016 -0.00033 -0.00049 1.34286 D225 -0.88392 -0.00001 0.00031 -0.00109 -0.00079 -0.88471 D226 1.18867 0.00000 0.00036 -0.00124 -0.00088 1.18779 D227 -3.04712 -0.00001 0.00039 -0.00093 -0.00054 -3.04766 D228 1.17024 0.00000 0.00027 -0.00110 -0.00083 1.16941 D229 -3.04035 0.00000 0.00032 -0.00124 -0.00092 -3.04127 D230 -0.99295 0.00000 0.00034 -0.00093 -0.00059 -0.99354 D231 -3.05897 -0.00001 0.00018 -0.00112 -0.00094 -3.05991 D232 -0.98638 0.00000 0.00023 -0.00126 -0.00103 -0.98741 D233 1.06102 -0.00001 0.00026 -0.00096 -0.00070 1.06032 D234 -0.92806 0.00001 -0.00110 -0.00022 -0.00132 -0.92938 D235 1.24769 0.00001 -0.00086 -0.00031 -0.00117 1.24652 D236 -2.96152 0.00001 -0.00099 -0.00029 -0.00128 -2.96281 D237 -1.14933 0.00008 -0.00129 0.00238 0.00109 -1.14824 D238 0.92687 0.00000 -0.00073 0.00171 0.00098 0.92785 D239 3.04990 -0.00001 -0.00072 0.00173 0.00101 3.05091 D240 3.05989 0.00008 -0.00140 0.00244 0.00104 3.06093 D241 -1.14709 -0.00001 -0.00085 0.00177 0.00093 -1.14617 D242 0.97594 -0.00002 -0.00084 0.00179 0.00095 0.97689 D243 1.03130 0.00009 -0.00138 0.00231 0.00094 1.03223 D244 3.10750 0.00001 -0.00082 0.00165 0.00083 3.10832 D245 -1.05265 -0.00001 -0.00081 0.00167 0.00085 -1.05180 D246 1.36999 0.00001 -0.00087 -0.00017 -0.00104 1.36895 D247 -0.78413 0.00001 -0.00082 0.00025 -0.00056 -0.78469 D248 -2.83915 0.00002 -0.00079 0.00017 -0.00062 -2.83977 D249 0.08441 -0.00002 0.00025 0.00086 0.00111 0.08552 D250 -3.01798 -0.00008 0.00026 0.00000 0.00027 -3.01771 D251 2.78333 0.00000 -0.00079 -0.00101 -0.00180 2.78154 D252 -1.42386 0.00000 -0.00083 -0.00109 -0.00192 -1.42578 D253 0.71688 -0.00001 -0.00077 -0.00101 -0.00177 0.71510 Item Value Threshold Converged? Maximum Force 0.001277 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.019402 0.001800 NO RMS Displacement 0.003962 0.001200 NO Predicted change in Energy=-6.874063D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:46:30 2014, MaxMem= 1048576000 cpu: 4.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.429747 1.153407 0.890190 2 6 0 -5.476487 -0.715173 -0.271529 3 6 0 -6.502215 -0.465342 -1.376270 4 6 0 -7.847501 -0.127710 -0.698745 5 6 0 -7.651163 0.884181 0.404992 6 1 0 -6.650864 -1.371745 -1.968834 7 1 0 -8.502191 0.297191 -1.472704 8 1 0 -8.503974 1.422633 0.803212 9 1 0 -5.867075 -1.459476 0.431310 10 8 0 -5.289688 0.527812 0.457887 11 8 0 -4.170309 -1.039624 -0.621708 12 8 0 -6.080304 0.563349 -2.258122 13 1 0 -5.641528 1.254373 -1.732296 14 8 0 -8.360371 -1.369999 -0.218373 15 1 0 -9.214930 -1.213508 0.213995 16 6 0 -6.089349 2.218780 1.881293 17 8 0 -7.165173 2.752869 2.453223 18 8 0 -4.939024 2.559018 2.112478 19 6 0 -6.924169 3.819880 3.399890 20 1 0 -7.910910 4.116945 3.751280 21 1 0 -6.310537 3.455395 4.226352 22 1 0 -6.419828 4.653247 2.905902 23 6 0 -2.582514 -0.475256 -2.309982 24 6 0 -1.392938 -1.558338 -0.504471 25 6 0 -1.659666 -2.816069 -1.351832 26 6 0 -3.137689 -2.848042 -1.848483 27 6 0 -3.736210 -1.428503 -1.926093 28 1 0 -2.049139 -0.888523 -3.171624 29 1 0 -1.505563 -3.683449 -0.692067 30 1 0 -3.091996 -3.246253 -2.871415 31 1 0 -4.544977 -1.382839 -2.655366 32 1 0 -2.005642 -1.618256 0.402472 33 8 0 -1.707191 -0.348240 -1.189704 34 8 0 -0.054580 -1.493854 -0.027493 35 8 0 -0.825373 -2.871485 -2.491026 36 1 0 0.090090 -3.068066 -2.190172 37 8 0 -3.997208 -3.611510 -1.024356 38 1 0 -3.831221 -4.550917 -1.199823 39 6 0 -3.100074 0.911368 -2.666776 40 8 0 -3.347564 0.978930 -3.968690 41 8 0 -3.300313 1.813630 -1.868872 42 6 0 1.705024 0.015125 0.496873 43 6 0 3.766102 -1.165566 0.090655 44 6 0 3.334800 -1.056598 -1.385044 45 6 0 1.873365 -1.479021 -1.569595 46 6 0 0.919933 -0.644786 -0.655876 47 1 0 2.179501 0.925003 0.114876 48 1 0 3.981598 -1.726071 -1.964757 49 1 0 1.609169 -1.314406 -2.616921 50 1 0 0.423236 0.131826 -1.231484 51 1 0 4.080188 -2.182859 0.327673 52 8 0 2.690865 -0.881899 1.002918 53 8 0 4.823740 -0.263605 0.283473 54 8 0 3.422120 0.280918 -1.856225 55 1 0 4.301964 0.603253 -1.593746 56 8 0 1.725406 -2.883965 -1.340740 57 1 0 1.472470 -2.999877 -0.408928 58 6 0 0.695341 0.474265 1.556706 59 8 0 0.622771 0.008651 2.795822 60 8 0 -0.098755 1.340502 1.215610 61 6 0 1.347370 -1.118286 3.352632 62 1 0 1.246312 -1.992382 2.710178 63 1 0 2.397746 -0.870239 3.501810 64 1 0 0.860397 -1.293908 4.312147 65 6 0 7.214358 -0.576574 0.508441 66 6 0 7.531032 1.723277 1.045285 67 6 0 6.216707 1.797545 1.843425 68 6 0 5.824506 0.400042 2.371246 69 6 0 5.860025 -0.620844 1.221542 70 1 0 7.988049 -0.861916 1.239048 71 1 0 5.432154 2.138788 1.160754 72 1 0 6.550926 0.094363 3.133300 73 1 0 5.673000 -1.626814 1.609693 74 1 0 7.711659 2.664512 0.517063 75 8 0 7.479224 0.738664 0.017227 76 8 0 8.554386 1.457419 1.982313 77 1 0 9.409089 1.707775 1.598277 78 8 0 6.310570 2.772526 2.855822 79 1 0 7.108994 2.564733 3.370721 80 8 0 4.561814 0.396003 3.007218 81 1 0 3.895387 0.389227 2.298600 82 6 0 7.273930 -1.572163 -0.660162 83 8 0 8.339758 -1.577201 -1.472270 84 8 0 6.391764 -2.384146 -0.840479 85 6 0 9.510740 -0.766483 -1.271781 86 1 0 10.295817 -1.260576 -1.845468 87 1 0 9.343782 0.243516 -1.648037 88 1 0 9.801282 -0.727861 -0.218158 89 6 0 -3.992830 2.176935 -4.461508 90 1 0 -5.031566 2.188512 -4.124332 91 1 0 -3.464386 3.063722 -4.107499 92 1 0 -3.944425 2.101325 -5.546603 93 19 0 -2.680395 1.608933 0.765601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1039339 0.0227667 0.0206933 Leave Link 202 at Thu Oct 23 06:46:30 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8758.0030003017 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:46:30 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 766 769 773 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:46:33 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:46:33 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.000092 -0.000192 0.000509 Rot= 1.000000 0.000054 -0.000023 -0.000013 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 06:46:36 2014, MaxMem= 1048576000 cpu: 17.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09380842910 DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09380842910 IErMin= 1 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-05 BMatP= 6.72D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=1.81D-03 OVMax= 1.40D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 1.00D+00 E= -3496.09393184561 Delta-E= -0.000123416514 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09393184561 IErMin= 2 ErrMin= 1.80D-05 ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 6.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-01 0.104D+01 Coeff: -0.414D-01 0.104D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=2.69D-04 DE=-1.23D-04 OVMax= 3.90D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.88D-06 CP: 1.00D+00 1.05D+00 E= -3496.09393120361 Delta-E= 0.000000642000 Rises=F Damp=F DIIS: error= 2.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09393184561 IErMin= 2 ErrMin= 1.80D-05 ErrMax= 2.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-06 BMatP= 1.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-01 0.638D+00 0.409D+00 Coeff: -0.471D-01 0.638D+00 0.409D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=2.07D-04 DE= 6.42D-07 OVMax= 3.44D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.80D-07 CP: 1.00D+00 1.07D+00 4.91D-01 E= -3496.09393402367 Delta-E= -0.000002820057 Rises=F Damp=F DIIS: error= 7.58D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09393402367 IErMin= 4 ErrMin= 7.58D-06 ErrMax= 7.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 1.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.205D+00 0.192D+00 0.620D+00 Coeff: -0.174D-01 0.205D+00 0.192D+00 0.620D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.06D-07 MaxDP=5.02D-05 DE=-2.82D-06 OVMax= 1.19D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.05D-07 CP: 1.00D+00 1.08D+00 5.08D-01 7.06D-01 E= -3496.09393408528 Delta-E= -0.000000061613 Rises=F Damp=F DIIS: error= 5.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09393408528 IErMin= 5 ErrMin= 5.47D-06 ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-08 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-02 0.737D-01 0.868D-01 0.412D+00 0.434D+00 Coeff: -0.678D-02 0.737D-01 0.868D-01 0.412D+00 0.434D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=2.28D-05 DE=-6.16D-08 OVMax= 5.00D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.08D+00 5.15D-01 7.88D-01 5.97D-01 E= -3496.09393411680 Delta-E= -0.000000031521 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09393411680 IErMin= 6 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-09 BMatP= 4.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.927D-03 0.723D-02 0.168D-01 0.123D+00 0.220D+00 0.634D+00 Coeff: -0.927D-03 0.723D-02 0.168D-01 0.123D+00 0.220D+00 0.634D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.85D-08 MaxDP=6.58D-06 DE=-3.15D-08 OVMax= 7.30D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.71D-08 CP: 1.00D+00 1.08D+00 5.18D-01 8.02D-01 6.42D-01 CP: 7.13D-01 E= -3496.09393411826 Delta-E= -0.000000001462 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09393411826 IErMin= 7 ErrMin= 3.06D-07 ErrMax= 3.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 1.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-03-0.355D-02 0.715D-03 0.274D-01 0.794D-01 0.349D+00 Coeff-Com: 0.547D+00 Coeff: 0.142D-03-0.355D-02 0.715D-03 0.274D-01 0.794D-01 0.349D+00 Coeff: 0.547D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=1.80D-06 DE=-1.46D-09 OVMax= 3.08D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.46D-08 CP: 1.00D+00 1.08D+00 5.18D-01 8.04D-01 6.53D-01 CP: 7.58D-01 6.23D-01 E= -3496.09393411893 Delta-E= -0.000000000669 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09393411893 IErMin= 8 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-11 BMatP= 2.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-03-0.312D-02-0.161D-02 0.155D-02 0.210D-01 0.133D+00 Coeff-Com: 0.330D+00 0.519D+00 Coeff: 0.197D-03-0.312D-02-0.161D-02 0.155D-02 0.210D-01 0.133D+00 Coeff: 0.330D+00 0.519D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=7.95D-09 MaxDP=8.60D-07 DE=-6.69D-10 OVMax= 1.92D-06 SCF Done: E(RB3LYP) = -3496.09393412 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0075 KE= 3.470111486438D+03 PE=-2.568956789011D+04 EE= 9.965359469247D+03 Leave Link 502 at Thu Oct 23 06:49:50 2014, MaxMem= 1048576000 cpu: 1548.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:49:51 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:49:51 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:51:03 2014, MaxMem= 1048576000 cpu: 572.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.66841707D+00 9.25084789D-01 3.18500305D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197200 -0.000054092 0.000296795 2 6 0.000270934 0.000123821 -0.000129090 3 6 -0.000068003 0.000127762 -0.000191933 4 6 0.000033647 0.000108091 0.000046758 5 6 0.000013178 -0.000037936 -0.000206430 6 1 -0.000057491 0.000013263 0.000016852 7 1 0.000060913 -0.000002424 -0.000039980 8 1 -0.000037193 -0.000067566 0.000023562 9 1 0.000010338 0.000018916 -0.000002442 10 8 -0.000260918 0.000433697 -0.000216994 11 8 -0.000097845 -0.000736781 0.000165894 12 8 0.000081104 -0.000268617 0.000225939 13 1 -0.000054222 0.000007414 -0.000021628 14 8 -0.000066066 -0.000099902 0.000028582 15 1 -0.000015543 0.000005773 0.000050821 16 6 -0.000152037 -0.000272849 -0.000031247 17 8 -0.000060705 0.000180991 -0.000051874 18 8 0.000462821 -0.000018074 -0.000053332 19 6 -0.000022504 0.000003598 0.000026710 20 1 0.000004811 -0.000003580 -0.000004504 21 1 0.000003359 -0.000003394 -0.000000153 22 1 0.000000385 0.000003346 -0.000005863 23 6 -0.000421738 0.000032571 -0.000575127 24 6 -0.000190401 0.000254464 -0.000205424 25 6 -0.000132861 -0.000045728 0.000067281 26 6 -0.000027882 -0.000145913 0.000004656 27 6 0.000053503 0.000458575 0.000303164 28 1 -0.000004462 0.000057052 0.000052498 29 1 0.000080776 0.000042569 -0.000037765 30 1 0.000022991 -0.000029317 0.000035709 31 1 -0.000035527 -0.000037893 -0.000056750 32 1 0.000005236 0.000013540 -0.000067662 33 8 0.000260218 -0.000160834 0.000403702 34 8 0.000267635 -0.000198650 0.000212298 35 8 0.000099227 0.000121786 -0.000060813 36 1 -0.000067645 -0.000111673 0.000087413 37 8 0.000006185 0.000074136 -0.000090221 38 1 0.000014444 -0.000026150 0.000018329 39 6 0.000066491 0.000029781 -0.000144099 40 8 0.000042773 -0.000070820 0.000046479 41 8 0.000091278 0.000086975 -0.000055057 42 6 -0.000179438 0.000161352 -0.000103552 43 6 -0.000033639 -0.000042706 -0.000006354 44 6 0.000031977 0.000123235 -0.000070707 45 6 0.000123321 -0.000451549 -0.000053282 46 6 -0.000255336 0.000137405 0.000141520 47 1 0.000028456 -0.000094356 0.000039230 48 1 0.000007142 -0.000007676 0.000012314 49 1 -0.000017506 0.000116229 0.000016504 50 1 -0.000010409 -0.000062758 0.000010727 51 1 0.000034938 -0.000008066 -0.000000046 52 8 0.000071455 -0.000008388 -0.000057602 53 8 0.000196762 -0.000039635 0.000030731 54 8 0.000007949 -0.000061048 0.000068119 55 1 0.000002993 -0.000005688 -0.000035543 56 8 0.000268971 0.000146746 -0.000106170 57 1 -0.000195422 0.000016150 0.000047357 58 6 0.000321901 0.000265673 0.000025853 59 8 -0.000238258 0.000086166 -0.000046653 60 8 0.000115172 -0.000110859 -0.000089899 61 6 0.000159785 -0.000274767 0.000143303 62 1 -0.000016709 0.000011518 -0.000019531 63 1 -0.000019051 0.000015919 -0.000014131 64 1 -0.000003436 0.000052816 -0.000000454 65 6 0.000056239 -0.000104968 0.000011863 66 6 0.000011380 -0.000073744 -0.000033926 67 6 0.000005636 0.000010350 -0.000013415 68 6 0.000133918 0.000052703 0.000005114 69 6 -0.000238916 0.000004512 -0.000105848 70 1 -0.000035572 0.000031741 -0.000004186 71 1 0.000014360 0.000009315 0.000004335 72 1 -0.000002119 0.000024781 -0.000012817 73 1 -0.000008091 0.000006408 0.000024865 74 1 0.000000767 -0.000001392 -0.000008703 75 8 0.000097841 0.000028545 -0.000081879 76 8 -0.000026282 0.000041687 0.000057220 77 1 0.000015378 -0.000019550 -0.000027448 78 8 -0.000025904 -0.000017476 0.000023346 79 1 0.000024997 0.000009877 -0.000015402 80 8 -0.000016819 -0.000001187 0.000069048 81 1 -0.000016275 -0.000020105 0.000000060 82 6 -0.000035018 -0.000049031 -0.000004967 83 8 0.000085037 0.000110728 -0.000005047 84 8 -0.000087137 -0.000005888 0.000038121 85 6 -0.000125970 -0.000052535 0.000039639 86 1 0.000016030 0.000029248 0.000009345 87 1 -0.000019072 0.000048846 -0.000012749 88 1 -0.000002669 0.000009713 0.000026620 89 6 0.000022856 -0.000013306 -0.000043267 90 1 0.000008065 0.000033091 0.000016435 91 1 -0.000035961 0.000006723 0.000036050 92 1 0.000003319 -0.000011542 0.000004695 93 19 -0.000598038 0.000140817 0.000206113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736781 RMS 0.000134070 Leave Link 716 at Thu Oct 23 06:51:03 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001545142 RMS 0.000157687 Search for a local minimum. Step number 50 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15769D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 DE= -7.63D-06 DEPred=-6.87D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.08D-02 DXNew= 7.1973D-01 1.5249D-01 Trust test= 1.11D+00 RLast= 5.08D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 0 1 0 0 0 ITU= 1 1 0 1 -1 1 0 1 0 1 1 0 -1 1 1 1 1 1 -1 0 ITU= 0 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00097 0.00253 0.00336 0.00427 0.00473 Eigenvalues --- 0.00511 0.00548 0.00568 0.00670 0.00726 Eigenvalues --- 0.00821 0.00852 0.00971 0.01213 0.01313 Eigenvalues --- 0.01368 0.01398 0.01431 0.01500 0.01530 Eigenvalues --- 0.01558 0.01572 0.01581 0.01592 0.01623 Eigenvalues --- 0.01684 0.01699 0.01718 0.01776 0.01938 Eigenvalues --- 0.01990 0.02073 0.02125 0.02195 0.02317 Eigenvalues --- 0.02389 0.02463 0.02511 0.02577 0.02871 Eigenvalues --- 0.02947 0.02985 0.03142 0.03282 0.03399 Eigenvalues --- 0.03612 0.03766 0.03973 0.04134 0.04309 Eigenvalues --- 0.04392 0.04485 0.04566 0.04612 0.04676 Eigenvalues --- 0.04737 0.04790 0.04850 0.04896 0.04928 Eigenvalues --- 0.04992 0.05147 0.05208 0.05299 0.05327 Eigenvalues --- 0.05420 0.05446 0.05484 0.05525 0.05665 Eigenvalues --- 0.05793 0.05841 0.05928 0.06144 0.06386 Eigenvalues --- 0.06543 0.06588 0.06650 0.06689 0.06750 Eigenvalues --- 0.06942 0.06955 0.07056 0.07088 0.07174 Eigenvalues --- 0.07193 0.07352 0.07519 0.07596 0.07764 Eigenvalues --- 0.07817 0.07843 0.08185 0.08638 0.08831 Eigenvalues --- 0.09154 0.09213 0.09388 0.10077 0.10199 Eigenvalues --- 0.10287 0.10308 0.10382 0.10474 0.10516 Eigenvalues --- 0.10768 0.10823 0.10859 0.10948 0.11244 Eigenvalues --- 0.11752 0.11902 0.12584 0.12673 0.13153 Eigenvalues --- 0.13898 0.14572 0.14924 0.15257 0.15786 Eigenvalues --- 0.15927 0.15933 0.15950 0.15970 0.15980 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16003 Eigenvalues --- 0.16004 0.16009 0.16016 0.16021 0.16039 Eigenvalues --- 0.16047 0.16075 0.16127 0.16257 0.16304 Eigenvalues --- 0.16757 0.17033 0.17347 0.17664 0.17834 Eigenvalues --- 0.18259 0.18288 0.18749 0.19142 0.19699 Eigenvalues --- 0.19718 0.20227 0.20434 0.20505 0.21147 Eigenvalues --- 0.21540 0.21814 0.22241 0.22852 0.23556 Eigenvalues --- 0.23889 0.24368 0.24596 0.24782 0.24939 Eigenvalues --- 0.25021 0.25311 0.25418 0.25551 0.25752 Eigenvalues --- 0.25840 0.25967 0.26226 0.26306 0.26540 Eigenvalues --- 0.26640 0.26953 0.27163 0.27529 0.27733 Eigenvalues --- 0.28011 0.28449 0.28887 0.29209 0.29684 Eigenvalues --- 0.30023 0.30201 0.31054 0.31188 0.31280 Eigenvalues --- 0.31398 0.31482 0.31579 0.31680 0.31695 Eigenvalues --- 0.31751 0.31755 0.31814 0.31841 0.31914 Eigenvalues --- 0.31940 0.31973 0.32041 0.32125 0.32162 Eigenvalues --- 0.32289 0.33140 0.34013 0.34024 0.34059 Eigenvalues --- 0.34060 0.34126 0.34182 0.34233 0.34240 Eigenvalues --- 0.34251 0.34285 0.34335 0.34384 0.34407 Eigenvalues --- 0.34832 0.35913 0.38408 0.38747 0.39240 Eigenvalues --- 0.39694 0.40440 0.40954 0.41614 0.41779 Eigenvalues --- 0.42253 0.42384 0.42991 0.43062 0.43167 Eigenvalues --- 0.43368 0.43479 0.43994 0.44117 0.44345 Eigenvalues --- 0.44484 0.45421 0.45703 0.45886 0.46024 Eigenvalues --- 0.46143 0.46430 0.46747 0.49478 0.50408 Eigenvalues --- 0.51765 0.52582 0.53389 0.54170 0.55485 Eigenvalues --- 0.55593 0.56316 0.57582 0.57678 0.57768 Eigenvalues --- 0.58060 0.58147 0.58243 0.58312 0.64426 Eigenvalues --- 0.73082 0.74136 0.76542 0.94131 0.96486 Eigenvalues --- 0.97625 1.20709 3.36699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-9.03798474D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.11D-06 SmlDif= 1.00D-05 RMS Error= 0.1583477839D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.22455 0.42980 -0.71532 -0.26522 0.32620 Iteration 1 RMS(Cart)= 0.00379764 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00004325 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 ITry= 1 IFail=0 DXMaxC= 2.04D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53516 -0.00001 0.00009 0.00006 0.00015 2.53531 R2 2.58968 0.00028 0.00001 0.00007 0.00008 2.58975 R3 2.82397 -0.00001 -0.00019 -0.00014 -0.00033 2.82365 R4 7.14123 -0.00024 0.00211 0.00056 0.00268 7.14391 R5 2.88763 0.00006 -0.00004 0.00015 0.00011 2.88774 R6 2.07055 -0.00002 0.00006 -0.00001 0.00006 2.07060 R7 2.74626 0.00044 0.00004 0.00021 0.00025 2.74651 R8 2.62801 0.00031 -0.00021 -0.00012 -0.00032 2.62768 R9 2.91706 -0.00007 0.00016 0.00011 0.00027 2.91733 R10 2.06560 -0.00001 -0.00003 0.00001 -0.00002 2.06558 R11 2.68173 -0.00031 0.00010 -0.00023 -0.00014 2.68160 R12 2.85387 -0.00026 0.00002 -0.00013 -0.00011 2.85375 R13 2.07713 -0.00001 -0.00002 0.00003 0.00001 2.07714 R14 2.69713 0.00014 0.00012 0.00008 0.00021 2.69734 R15 2.04911 0.00000 0.00000 0.00002 0.00002 2.04913 R16 2.69979 0.00013 0.00024 0.00012 0.00036 2.70015 R17 1.83851 -0.00003 0.00006 -0.00001 0.00005 1.83856 R18 1.83382 0.00004 0.00002 -0.00003 0.00000 1.83381 R19 2.51394 0.00012 0.00017 -0.00022 -0.00004 2.51390 R20 2.30860 0.00026 0.00004 -0.00012 -0.00008 2.30852 R21 6.87550 -0.00014 0.00208 0.00083 0.00291 6.87841 R22 2.73376 0.00001 -0.00011 -0.00006 -0.00017 2.73359 R23 5.28385 -0.00026 0.00167 0.00098 0.00264 5.28650 R24 2.05744 -0.00001 0.00001 0.00000 0.00002 2.05746 R25 2.06355 0.00001 0.00001 0.00001 0.00001 2.06357 R26 2.06394 0.00000 0.00001 -0.00001 0.00000 2.06394 R27 2.91965 0.00042 0.00046 0.00032 0.00078 2.92043 R28 2.06811 -0.00007 0.00000 -0.00002 -0.00003 2.06808 R29 2.69731 0.00068 -0.00039 0.00021 -0.00018 2.69714 R30 2.87704 0.00004 -0.00006 -0.00010 -0.00015 2.87689 R31 2.90984 -0.00009 0.00002 0.00009 0.00012 2.90996 R32 2.07142 -0.00006 0.00002 -0.00001 0.00001 2.07143 R33 2.69419 0.00000 -0.00010 -0.00017 -0.00027 2.69393 R34 2.68771 0.00050 0.00020 0.00015 0.00035 2.68806 R35 2.94715 -0.00010 0.00024 0.00008 0.00032 2.94747 R36 2.07989 -0.00005 -0.00001 0.00000 -0.00001 2.07988 R37 2.67039 0.00000 -0.00011 -0.00005 -0.00017 2.67022 R38 2.91493 0.00008 -0.00024 0.00004 -0.00020 2.91472 R39 2.07616 -0.00002 -0.00001 0.00001 0.00000 2.07616 R40 2.67304 -0.00008 0.00009 -0.00005 0.00004 2.67308 R41 2.05974 0.00006 -0.00007 0.00001 -0.00006 2.05968 R42 2.71586 0.00020 0.00014 -0.00007 0.00007 2.71593 R43 1.85851 -0.00001 -0.00004 0.00003 -0.00001 1.85850 R44 1.83296 0.00002 0.00002 -0.00003 -0.00001 1.83295 R45 2.50757 -0.00008 0.00024 0.00004 0.00028 2.50785 R46 2.30734 0.00002 -0.00015 -0.00002 -0.00017 2.30717 R47 2.73485 0.00002 -0.00001 0.00000 -0.00002 2.73484 R48 2.91574 0.00018 -0.00022 -0.00008 -0.00030 2.91544 R49 2.06917 -0.00008 0.00000 0.00001 0.00002 2.06918 R50 2.69418 0.00012 0.00003 0.00018 0.00020 2.69438 R51 2.89906 -0.00020 -0.00002 -0.00022 -0.00023 2.89883 R52 2.91262 -0.00010 -0.00008 0.00004 -0.00004 2.91258 R53 2.06120 0.00002 0.00008 0.00001 0.00008 2.06128 R54 2.71807 -0.00001 -0.00019 -0.00028 -0.00047 2.71761 R55 2.65189 0.00003 0.00004 0.00016 0.00020 2.65209 R56 2.89584 -0.00001 0.00020 0.00001 0.00021 2.89606 R57 2.07234 0.00000 -0.00004 0.00004 0.00000 2.07234 R58 2.68486 -0.00007 0.00015 -0.00009 0.00006 2.68492 R59 2.95176 0.00031 0.00014 0.00017 0.00031 2.95207 R60 2.06473 0.00001 -0.00004 0.00001 -0.00003 2.06470 R61 2.70444 -0.00018 -0.00022 -0.00022 -0.00043 2.70401 R62 2.05378 -0.00005 0.00004 0.00008 0.00011 2.05389 R63 2.72637 -0.00015 -0.00001 -0.00007 -0.00008 2.72629 R64 1.83889 -0.00001 0.00003 -0.00005 -0.00002 1.83887 R65 1.83769 0.00009 -0.00007 -0.00004 -0.00011 1.83758 R66 2.50520 0.00010 -0.00001 0.00002 0.00001 2.50521 R67 2.31235 -0.00013 0.00005 -0.00005 -0.00001 2.31234 R68 2.74178 0.00026 -0.00018 0.00005 -0.00013 2.74164 R69 2.05885 0.00001 -0.00001 0.00000 -0.00001 2.05884 R70 2.05891 -0.00002 0.00004 0.00001 0.00005 2.05896 R71 2.06028 -0.00001 0.00002 -0.00002 0.00000 2.06028 R72 2.89362 -0.00004 -0.00024 0.00017 -0.00008 2.89355 R73 2.08196 -0.00004 -0.00001 0.00003 0.00002 2.08198 R74 2.69993 0.00001 -0.00001 0.00004 0.00003 2.69996 R75 2.90329 -0.00014 -0.00003 -0.00008 -0.00012 2.90317 R76 2.90919 0.00000 -0.00003 -0.00001 -0.00004 2.90915 R77 2.06799 0.00000 -0.00001 0.00003 0.00002 2.06801 R78 2.69181 -0.00004 0.00016 -0.00009 0.00006 2.69188 R79 2.66977 0.00001 -0.00002 -0.00006 -0.00008 2.66969 R80 2.91865 0.00002 0.00000 0.00000 0.00001 2.91866 R81 2.06837 -0.00001 0.00001 0.00001 0.00002 2.06839 R82 2.66200 0.00000 0.00003 -0.00001 0.00002 2.66202 R83 2.90630 0.00008 -0.00004 0.00014 0.00010 2.90640 R84 2.07169 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1.24482 -0.00005 -0.00089 0.00031 -0.00058 1.24423 D105 -2.90869 0.00017 -0.00055 0.00089 0.00035 -2.90835 D106 -0.84507 0.00008 -0.00110 0.00078 -0.00032 -0.84539 D107 -1.42730 -0.00055 0.00023 0.00032 0.00055 -1.42675 D108 0.57583 0.00015 0.00030 0.00099 0.00129 0.57711 D109 2.69668 -0.00002 0.00029 0.00064 0.00093 2.69761 D110 2.84872 -0.00049 0.00044 0.00053 0.00097 2.84969 D111 -1.43133 0.00022 0.00051 0.00120 0.00171 -1.42963 D112 0.68952 0.00004 0.00050 0.00085 0.00135 0.69087 D113 0.74925 -0.00045 0.00041 0.00057 0.00097 0.75023 D114 2.75238 0.00026 0.00048 0.00124 0.00171 2.75409 D115 -1.40995 0.00008 0.00047 0.00088 0.00136 -1.40860 D116 -1.32636 0.00011 0.00004 0.00056 0.00060 -1.32576 D117 2.80458 -0.00004 -0.00031 0.00031 0.00000 2.80459 D118 0.75292 -0.00003 -0.00035 0.00027 -0.00008 0.75284 D119 2.40224 0.00035 -0.00031 -0.00162 -0.00194 2.40030 D120 -1.78557 0.00023 -0.00014 -0.00178 -0.00192 -1.78749 D121 0.35341 0.00012 -0.00009 -0.00175 -0.00184 0.35157 D122 3.02011 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0.00003 -0.00014 -0.00028 -0.00042 -2.55477 D158 -0.44370 0.00001 -0.00043 -0.00020 -0.00064 -0.44434 D159 1.58120 0.00006 -0.00036 -0.00014 -0.00051 1.58069 D160 0.97960 0.00003 -0.00101 0.00037 -0.00065 0.97895 D161 3.07417 -0.00001 -0.00087 0.00005 -0.00083 3.07335 D162 -1.19487 -0.00002 -0.00162 0.00029 -0.00133 -1.19619 D163 3.04540 0.00002 -0.00114 0.00057 -0.00057 3.04482 D164 -1.14321 -0.00002 -0.00100 0.00025 -0.00075 -1.14396 D165 0.87093 -0.00003 -0.00174 0.00049 -0.00125 0.86968 D166 -1.14107 0.00002 -0.00139 0.00066 -0.00073 -1.14181 D167 0.95351 -0.00002 -0.00125 0.00034 -0.00091 0.95259 D168 2.96765 -0.00003 -0.00200 0.00058 -0.00141 2.96624 D169 0.84991 0.00001 0.00015 0.00002 0.00016 0.85007 D170 2.96769 0.00003 0.00049 -0.00023 0.00026 2.96795 D171 -1.24152 0.00002 0.00032 -0.00032 0.00000 -1.24152 D172 -2.37589 -0.00011 0.00071 0.00024 0.00095 -2.37493 D173 -0.33414 0.00007 0.00107 0.00055 0.00162 -0.33252 D174 1.77263 0.00003 0.00078 0.00036 0.00115 1.77377 D175 1.83036 -0.00008 0.00081 0.00066 0.00146 1.83182 D176 -2.41108 0.00010 0.00116 0.00096 0.00213 -2.40895 D177 -0.30431 0.00006 0.00088 0.00078 0.00165 -0.30265 D178 -0.21212 -0.00009 0.00123 0.00041 0.00164 -0.21048 D179 1.82963 0.00009 0.00158 0.00072 0.00230 1.83193 D180 -2.34679 0.00005 0.00130 0.00054 0.00183 -2.34496 D181 1.63964 0.00017 -0.00374 -0.00155 -0.00530 1.63434 D182 -0.53285 0.00004 -0.00445 -0.00155 -0.00601 -0.53886 D183 -2.61093 0.00010 -0.00438 -0.00160 -0.00598 -2.61691 D184 2.16636 -0.00005 0.00055 -0.00075 -0.00019 2.16617 D185 -2.02450 -0.00011 0.00053 -0.00045 0.00008 -2.02442 D186 0.06332 -0.00002 0.00043 -0.00072 -0.00030 0.06302 D187 -0.14265 0.00001 -0.00076 -0.00146 -0.00222 -0.14487 D188 2.99993 -0.00007 -0.00034 -0.00140 -0.00174 2.99819 D189 -0.87898 -0.00002 0.00155 0.00044 0.00199 -0.87699 D190 1.26994 -0.00002 0.00142 0.00049 0.00191 1.27185 D191 -2.94533 -0.00003 0.00152 0.00041 0.00193 -2.94340 D192 -3.13183 0.00005 -0.00037 0.00103 0.00066 -3.13117 D193 1.08827 -0.00003 -0.00026 0.00084 0.00058 1.08884 D194 -1.03365 -0.00001 -0.00029 0.00095 0.00065 -1.03300 D195 1.06064 0.00004 -0.00032 0.00089 0.00057 1.06121 D196 -1.00245 -0.00004 -0.00021 0.00070 0.00049 -1.00197 D197 -3.12437 -0.00002 -0.00024 0.00081 0.00057 -3.12380 D198 -1.06384 0.00011 -0.00020 0.00107 0.00086 -1.06298 D199 -3.12693 0.00003 -0.00010 0.00088 0.00078 -3.12615 D200 1.03434 0.00005 -0.00013 0.00099 0.00086 1.03520 D201 1.05754 0.00004 -0.00005 -0.00025 -0.00030 1.05724 D202 -1.01310 0.00001 0.00007 -0.00041 -0.00034 -1.01343 D203 -3.07497 0.00004 -0.00017 -0.00030 -0.00047 -3.07545 D204 3.03236 -0.00007 -0.00115 -0.00025 -0.00140 3.03096 D205 -0.14845 -0.00002 -0.00133 0.00019 -0.00114 -0.14959 D206 -1.18569 -0.00004 -0.00122 -0.00018 -0.00140 -1.18709 D207 1.91669 0.00001 -0.00140 0.00026 -0.00113 1.91555 D208 0.89392 -0.00012 -0.00115 -0.00027 -0.00142 0.89251 D209 -2.28688 -0.00006 -0.00132 0.00017 -0.00115 -2.28803 D210 2.95716 0.00001 -0.00013 0.00039 0.00026 2.95742 D211 0.89685 0.00000 -0.00009 0.00035 0.00026 0.89711 D212 -1.12130 0.00000 -0.00005 0.00039 0.00034 -1.12096 D213 0.92832 0.00001 -0.00008 0.00041 0.00033 0.92865 D214 -1.13198 0.00000 -0.00005 0.00037 0.00033 -1.13165 D215 3.13304 0.00000 0.00000 0.00041 0.00041 3.13345 D216 -1.21560 0.00000 -0.00015 0.00060 0.00045 -1.21515 D217 3.00728 -0.00001 -0.00012 0.00057 0.00045 3.00773 D218 0.98912 -0.00002 -0.00007 0.00060 0.00053 0.98965 D219 -1.02642 0.00003 0.00024 -0.00035 -0.00011 -1.02653 D220 -3.11613 0.00001 0.00030 -0.00037 -0.00007 -3.11620 D221 1.06176 0.00000 0.00029 -0.00040 -0.00011 1.06166 D222 -2.79538 -0.00001 -0.00062 -0.00104 -0.00166 -2.79704 D223 -0.69373 -0.00002 -0.00067 -0.00089 -0.00156 -0.69529 D224 1.34286 -0.00003 -0.00067 -0.00097 -0.00165 1.34121 D225 -0.88471 0.00001 -0.00004 0.00009 0.00005 -0.88466 D226 1.18779 0.00000 -0.00007 0.00020 0.00013 1.18792 D227 -3.04766 -0.00002 0.00012 0.00025 0.00037 -3.04729 D228 1.16941 0.00001 -0.00004 0.00009 0.00006 1.16947 D229 -3.04127 0.00001 -0.00007 0.00020 0.00013 -3.04114 D230 -0.99354 -0.00001 0.00012 0.00026 0.00038 -0.99317 D231 -3.05991 0.00001 -0.00009 0.00009 0.00000 -3.05992 D232 -0.98741 0.00001 -0.00013 0.00020 0.00007 -0.98734 D233 1.06032 -0.00001 0.00007 0.00025 0.00032 1.06064 D234 -0.92938 0.00002 -0.00043 0.00009 -0.00034 -0.92972 D235 1.24652 0.00002 -0.00031 0.00002 -0.00029 1.24624 D236 -2.96281 0.00002 -0.00038 0.00008 -0.00031 -2.96311 D237 -1.14824 0.00008 0.00011 -0.00083 -0.00072 -1.14896 D238 0.92785 -0.00002 0.00013 -0.00057 -0.00044 0.92741 D239 3.05091 -0.00002 0.00021 -0.00059 -0.00038 3.05053 D240 3.06093 0.00008 0.00003 -0.00087 -0.00083 3.06010 D241 -1.14617 -0.00001 0.00006 -0.00061 -0.00055 -1.14671 D242 0.97689 -0.00001 0.00014 -0.00063 -0.00049 0.97641 D243 1.03223 0.00010 0.00004 -0.00087 -0.00083 1.03140 D244 3.10832 0.00000 0.00006 -0.00061 -0.00055 3.10778 D245 -1.05180 0.00000 0.00014 -0.00063 -0.00049 -1.05229 D246 1.36895 0.00002 -0.00060 -0.00082 -0.00142 1.36753 D247 -0.78469 0.00001 -0.00042 -0.00084 -0.00126 -0.78594 D248 -2.83977 0.00001 -0.00037 -0.00084 -0.00121 -2.84097 D249 0.08552 -0.00005 0.00009 0.00038 0.00048 0.08600 D250 -3.01771 -0.00010 0.00026 -0.00005 0.00022 -3.01750 D251 2.78154 0.00001 -0.00106 -0.00082 -0.00187 2.77966 D252 -1.42578 0.00002 -0.00111 -0.00082 -0.00194 -1.42771 D253 0.71510 -0.00002 -0.00105 -0.00087 -0.00192 0.71318 Item Value Threshold Converged? Maximum Force 0.001545 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.020411 0.001800 NO RMS Displacement 0.003789 0.001200 NO Predicted change in Energy=-6.463108D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:51:03 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.431381 1.153346 0.889731 2 6 0 -5.477669 -0.714378 -0.271725 3 6 0 -6.503174 -0.465617 -1.376995 4 6 0 -7.848666 -0.128410 -0.699344 5 6 0 -7.652859 0.882309 0.405480 6 1 0 -6.651741 -1.372058 -1.969505 7 1 0 -8.503197 0.297096 -1.473113 8 1 0 -8.506449 1.418025 0.805744 9 1 0 -5.870015 -1.456141 0.432866 10 8 0 -5.290807 0.530549 0.454623 11 8 0 -4.172043 -1.042892 -0.619485 12 8 0 -6.081763 0.563298 -2.258710 13 1 0 -5.645838 1.255560 -1.732095 14 8 0 -8.361692 -1.371155 -0.219995 15 1 0 -9.217670 -1.215380 0.209811 16 6 0 -6.092270 2.217355 1.882479 17 8 0 -7.168470 2.750162 2.454845 18 8 0 -4.942324 2.557991 2.114731 19 6 0 -6.928192 3.815977 3.402904 20 1 0 -7.915165 4.112309 3.754289 21 1 0 -6.314783 3.450698 4.229190 22 1 0 -6.423920 4.650167 2.910236 23 6 0 -2.580752 -0.473484 -2.305332 24 6 0 -1.393305 -1.560429 -0.501156 25 6 0 -1.660551 -2.816226 -1.351329 26 6 0 -3.137753 -2.846306 -1.851067 27 6 0 -3.736232 -1.426671 -1.925017 28 1 0 -2.045559 -0.886945 -3.165734 29 1 0 -1.508708 -3.684969 -0.692843 30 1 0 -3.089601 -3.240778 -2.875335 31 1 0 -4.544169 -1.378649 -2.655010 32 1 0 -2.005080 -1.622801 0.406255 33 8 0 -1.708671 -0.348542 -1.182413 34 8 0 -0.054319 -1.496903 -0.025268 35 8 0 -0.824384 -2.870934 -2.489074 36 1 0 0.090126 -3.069027 -2.186334 37 8 0 -3.998785 -3.613333 -1.031801 38 1 0 -3.831781 -4.551922 -1.210624 39 6 0 -3.095215 0.913868 -2.663423 40 8 0 -3.343594 0.980081 -3.965388 41 8 0 -3.291779 1.818070 -1.866943 42 6 0 1.704669 0.014806 0.494900 43 6 0 3.766065 -1.165637 0.090721 44 6 0 3.334541 -1.058842 -1.385052 45 6 0 1.873175 -1.482201 -1.568950 46 6 0 0.919077 -0.647969 -0.655648 47 1 0 2.178973 0.923652 0.110216 48 1 0 3.981414 -1.728853 -1.964056 49 1 0 1.609138 -1.318089 -2.616378 50 1 0 0.420866 0.127196 -1.232012 51 1 0 4.080453 -2.182596 0.328976 52 8 0 2.691118 -0.880799 1.002573 53 8 0 4.823810 -0.263370 0.282275 54 8 0 3.421289 0.278079 -1.858118 55 1 0 4.301119 0.600940 -1.596281 56 8 0 1.725877 -2.886973 -1.340048 57 1 0 1.478098 -3.004116 -0.407068 58 6 0 0.696285 0.476922 1.554497 59 8 0 0.624507 0.014308 2.794788 60 8 0 -0.097221 1.343155 1.212030 61 6 0 1.347193 -1.113284 3.352574 62 1 0 1.244521 -1.987983 2.711210 63 1 0 2.398079 -0.866893 3.501106 64 1 0 0.860206 -1.286988 4.312432 65 6 0 7.214271 -0.577245 0.508869 66 6 0 7.532538 1.722943 1.043141 67 6 0 6.217550 1.799466 1.839928 68 6 0 5.823714 0.403063 2.369450 69 6 0 5.859550 -0.619598 1.221264 70 1 0 7.987265 -0.862490 1.240267 71 1 0 5.433904 2.140341 1.156016 72 1 0 6.549051 0.097907 3.132737 73 1 0 5.671707 -1.624810 1.610973 74 1 0 7.714554 2.663352 0.513905 75 8 0 7.480760 0.737133 0.016184 76 8 0 8.554752 1.457052 1.981339 77 1 0 9.410174 1.704719 1.597159 78 8 0 6.311212 2.775946 2.850913 79 1 0 7.108807 2.568174 3.367079 80 8 0 4.560224 0.400786 3.003840 81 1 0 3.894792 0.394655 2.294325 82 6 0 7.273383 -1.573915 -0.658755 83 8 0 8.338949 -1.579527 -1.471231 84 8 0 6.391098 -2.385967 -0.838130 85 6 0 9.510015 -0.768811 -1.271401 86 1 0 10.295430 -1.264276 -1.843456 87 1 0 9.343599 0.240454 -1.649896 88 1 0 9.799734 -0.728112 -0.217636 89 6 0 -3.985297 2.179440 -4.459541 90 1 0 -5.024234 2.194114 -4.123162 91 1 0 -3.454602 3.065064 -4.106012 92 1 0 -3.936415 2.102862 -5.544574 93 19 0 -2.680634 1.610053 0.768574 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1039407 0.0227655 0.0206915 Leave Link 202 at Thu Oct 23 06:51:03 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8757.6333250681 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:51:03 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.90D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 766 769 773 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:51:06 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:51:06 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.000023 0.000154 0.000232 Rot= 1.000000 0.000044 -0.000016 0.000003 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87322257076 Leave Link 401 at Thu Oct 23 06:51:24 2014, MaxMem= 1048576000 cpu: 141.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09384629233 DIIS: error= 8.49D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09384629233 IErMin= 1 ErrMin= 8.49D-05 ErrMax= 8.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-05 BMatP= 5.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.905 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=1.14D-03 OVMax= 1.17D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.50D-05 CP: 1.00D+00 E= -3496.09394149567 Delta-E= -0.000095203339 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09394149567 IErMin= 2 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 5.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-01 0.104D+01 Coeff: -0.447D-01 0.104D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=2.51D-04 DE=-9.52D-05 OVMax= 5.67D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.28D-06 CP: 1.00D+00 1.05D+00 E= -3496.09394064837 Delta-E= 0.000000847303 Rises=F Damp=F DIIS: error= 2.95D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09394149567 IErMin= 2 ErrMin= 1.47D-05 ErrMax= 2.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 1.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-01 0.661D+00 0.387D+00 Coeff: -0.483D-01 0.661D+00 0.387D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=2.34D-04 DE= 8.47D-07 OVMax= 4.65D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.38D-07 CP: 1.00D+00 1.08D+00 4.53D-01 E= -3496.09394312277 Delta-E= -0.000002474399 Rises=F Damp=F DIIS: error= 6.00D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09394312277 IErMin= 4 ErrMin= 6.00D-06 ErrMax= 6.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-08 BMatP= 1.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-01 0.209D+00 0.185D+00 0.623D+00 Coeff: -0.173D-01 0.209D+00 0.185D+00 0.623D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.34D-07 MaxDP=5.48D-05 DE=-2.47D-06 OVMax= 9.90D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.67D-07 CP: 1.00D+00 1.08D+00 4.73D-01 7.42D-01 E= -3496.09394317729 Delta-E= -0.000000054519 Rises=F Damp=F DIIS: error= 2.81D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09394317729 IErMin= 5 ErrMin= 2.81D-06 ErrMax= 2.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-08 BMatP= 9.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-02 0.630D-01 0.773D-01 0.408D+00 0.457D+00 Coeff: -0.569D-02 0.630D-01 0.773D-01 0.408D+00 0.457D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=2.10D-05 DE=-5.45D-08 OVMax= 3.98D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.76D-08 CP: 1.00D+00 1.08D+00 4.84D-01 8.19D-01 6.04D-01 E= -3496.09394320103 Delta-E= -0.000000023740 Rises=F Damp=F DIIS: error= 5.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09394320103 IErMin= 6 ErrMin= 5.77D-07 ErrMax= 5.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 3.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.821D-03 0.611D-02 0.166D-01 0.124D+00 0.210D+00 0.644D+00 Coeff: -0.821D-03 0.611D-02 0.166D-01 0.124D+00 0.210D+00 0.644D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.86D-08 MaxDP=3.89D-06 DE=-2.37D-08 OVMax= 8.70D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.67D-08 CP: 1.00D+00 1.08D+00 4.86D-01 8.33D-01 6.27D-01 CP: 7.24D-01 E= -3496.09394320168 Delta-E= -0.000000000658 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09394320168 IErMin= 7 ErrMin= 2.86D-07 ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-03-0.452D-02 0.763D-03 0.280D-01 0.774D-01 0.414D+00 Coeff-Com: 0.484D+00 Coeff: 0.194D-03-0.452D-02 0.763D-03 0.280D-01 0.774D-01 0.414D+00 Coeff: 0.484D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=2.63D-06 DE=-6.58D-10 OVMax= 7.90D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 1.08D+00 4.87D-01 8.34D-01 6.42D-01 CP: 7.94D-01 5.42D-01 E= -3496.09394320169 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 9.57D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09394320169 IErMin= 8 ErrMin= 9.57D-08 ErrMax= 9.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-11 BMatP= 3.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-03-0.359D-02-0.163D-02 0.134D-02 0.208D-01 0.169D+00 Coeff-Com: 0.291D+00 0.523D+00 Coeff: 0.220D-03-0.359D-02-0.163D-02 0.134D-02 0.208D-01 0.169D+00 Coeff: 0.291D+00 0.523D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=7.66D-09 MaxDP=7.00D-07 DE=-5.46D-12 OVMax= 2.56D-06 SCF Done: E(RB3LYP) = -3496.09394320 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0075 KE= 3.470112204265D+03 PE=-2.568883093253D+04 EE= 9.964991459995D+03 Leave Link 502 at Thu Oct 23 06:54:37 2014, MaxMem= 1048576000 cpu: 1533.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:54:37 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:54:37 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:55:49 2014, MaxMem= 1048576000 cpu: 572.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.67018517D+00 9.23652586D-01 3.22086477D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049356 -0.000054120 0.000212672 2 6 0.000202685 0.000067892 -0.000082118 3 6 -0.000110859 0.000105432 -0.000146966 4 6 0.000036395 0.000011017 0.000032440 5 6 0.000064630 -0.000026698 -0.000159932 6 1 -0.000015177 0.000020355 0.000014123 7 1 0.000061999 -0.000009231 -0.000041585 8 1 -0.000027953 -0.000059464 0.000027396 9 1 0.000040013 0.000016602 0.000000229 10 8 -0.000146614 0.000446450 -0.000171402 11 8 -0.000131535 -0.000656092 0.000009621 12 8 0.000188041 -0.000192844 0.000167360 13 1 -0.000064693 -0.000011523 -0.000028942 14 8 -0.000048685 -0.000041784 -0.000005762 15 1 -0.000015648 0.000005574 0.000059119 16 6 -0.000105376 -0.000216531 0.000004433 17 8 -0.000139796 0.000140282 -0.000095202 18 8 0.000596688 -0.000021094 -0.000065205 19 6 -0.000026588 0.000030834 0.000068183 20 1 0.000007352 -0.000006281 -0.000006014 21 1 0.000002247 -0.000005146 -0.000003305 22 1 0.000001812 0.000000512 -0.000011497 23 6 -0.000618724 -0.000024135 -0.000463265 24 6 -0.000201956 0.000176241 -0.000092223 25 6 -0.000252175 -0.000088411 0.000059788 26 6 -0.000047811 -0.000205100 0.000076072 27 6 0.000181840 0.000447468 0.000277623 28 1 0.000002344 0.000049395 0.000034135 29 1 0.000095567 0.000058413 -0.000028528 30 1 0.000011882 -0.000015394 0.000028548 31 1 -0.000034074 -0.000033401 -0.000050980 32 1 0.000022634 0.000015324 -0.000066690 33 8 0.000261531 -0.000069183 0.000287940 34 8 0.000231625 -0.000135162 0.000138245 35 8 0.000167414 0.000134385 -0.000048528 36 1 -0.000017062 -0.000133212 0.000008582 37 8 0.000016084 0.000107066 -0.000115144 38 1 0.000004272 -0.000036519 0.000026969 39 6 0.000088196 0.000024571 -0.000184590 40 8 0.000044747 -0.000066589 0.000104055 41 8 -0.000023068 0.000060913 0.000001471 42 6 -0.000117880 0.000162358 -0.000033587 43 6 0.000030543 -0.000059566 -0.000047179 44 6 0.000002369 0.000125843 -0.000064131 45 6 0.000135176 -0.000351756 -0.000048984 46 6 -0.000209502 0.000147233 0.000111229 47 1 0.000005270 -0.000095309 0.000042429 48 1 0.000006794 -0.000008594 0.000018383 49 1 -0.000041827 0.000095176 0.000021031 50 1 0.000044344 -0.000075842 0.000029400 51 1 0.000028458 0.000011151 0.000000696 52 8 -0.000018432 -0.000013232 -0.000052672 53 8 0.000170232 -0.000065363 -0.000013595 54 8 0.000020755 -0.000079735 0.000077179 55 1 0.000011614 0.000013048 -0.000039833 56 8 0.000279915 0.000033595 -0.000131451 57 1 -0.000224307 0.000057562 0.000070434 58 6 0.000300274 0.000317195 -0.000018210 59 8 -0.000272002 0.000073480 -0.000078934 60 8 0.000077774 -0.000118662 -0.000051565 61 6 0.000223166 -0.000296893 0.000187605 62 1 -0.000037486 0.000014430 -0.000039083 63 1 -0.000033967 0.000027541 -0.000013954 64 1 -0.000001015 0.000047269 0.000003392 65 6 0.000051545 -0.000093325 -0.000011798 66 6 0.000011912 -0.000091358 -0.000080741 67 6 -0.000003326 0.000016445 -0.000001070 68 6 0.000129695 0.000038182 -0.000023615 69 6 -0.000247020 0.000033269 -0.000066794 70 1 -0.000035947 0.000024309 -0.000018447 71 1 0.000021181 0.000006148 0.000000527 72 1 -0.000009518 0.000029928 -0.000007226 73 1 0.000014776 0.000003235 0.000021278 74 1 0.000006615 0.000000627 0.000001278 75 8 0.000030718 0.000047463 -0.000018336 76 8 -0.000025296 0.000049114 0.000072898 77 1 0.000020685 -0.000003703 -0.000019844 78 8 -0.000028719 -0.000023394 0.000024345 79 1 0.000034764 0.000010305 -0.000007463 80 8 0.000038773 0.000034330 0.000114979 81 1 -0.000037851 -0.000044148 0.000004512 82 6 0.000004115 -0.000058176 -0.000022131 83 8 0.000057921 0.000093646 0.000014778 84 8 -0.000082873 -0.000019417 0.000035803 85 6 -0.000090683 -0.000057781 0.000016485 86 1 0.000015213 0.000027620 0.000006307 87 1 -0.000008724 0.000039069 -0.000002936 88 1 0.000000546 0.000011544 0.000015090 89 6 0.000061216 -0.000032064 -0.000084287 90 1 -0.000005470 0.000040107 0.000033913 91 1 -0.000050740 0.000009277 0.000048195 92 1 -0.000006136 -0.000017714 0.000018237 93 19 -0.000599200 0.000154718 0.000236340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656092 RMS 0.000129609 Leave Link 716 at Thu Oct 23 06:55:49 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001546736 RMS 0.000140434 Search for a local minimum. Step number 51 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14043D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -9.08D-06 DEPred=-6.46D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 7.1973D-01 1.2477D-01 Trust test= 1.41D+00 RLast= 4.16D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 0 1 0 0 ITU= 0 1 1 0 1 -1 1 0 1 0 1 1 0 -1 1 1 1 1 1 -1 ITU= 0 0 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00087 0.00218 0.00337 0.00424 0.00478 Eigenvalues --- 0.00511 0.00541 0.00573 0.00639 0.00744 Eigenvalues --- 0.00822 0.00898 0.01059 0.01216 0.01316 Eigenvalues --- 0.01368 0.01401 0.01457 0.01495 0.01533 Eigenvalues --- 0.01554 0.01572 0.01582 0.01609 0.01629 Eigenvalues --- 0.01690 0.01705 0.01722 0.01772 0.01938 Eigenvalues --- 0.02007 0.02115 0.02135 0.02164 0.02315 Eigenvalues --- 0.02376 0.02457 0.02478 0.02576 0.02872 Eigenvalues --- 0.02941 0.02970 0.03140 0.03280 0.03440 Eigenvalues --- 0.03602 0.03778 0.03987 0.04153 0.04235 Eigenvalues --- 0.04372 0.04493 0.04543 0.04616 0.04685 Eigenvalues --- 0.04728 0.04771 0.04853 0.04882 0.04927 Eigenvalues --- 0.04986 0.05152 0.05229 0.05279 0.05309 Eigenvalues --- 0.05398 0.05447 0.05473 0.05525 0.05675 Eigenvalues --- 0.05771 0.05853 0.05947 0.06174 0.06382 Eigenvalues --- 0.06541 0.06598 0.06649 0.06720 0.06758 Eigenvalues --- 0.06922 0.06950 0.07065 0.07093 0.07174 Eigenvalues --- 0.07191 0.07389 0.07530 0.07614 0.07793 Eigenvalues --- 0.07807 0.07841 0.08158 0.08642 0.08821 Eigenvalues --- 0.09161 0.09232 0.09390 0.10102 0.10200 Eigenvalues --- 0.10289 0.10310 0.10425 0.10493 0.10500 Eigenvalues --- 0.10767 0.10823 0.10861 0.10950 0.11279 Eigenvalues --- 0.11750 0.11969 0.12571 0.12829 0.13169 Eigenvalues --- 0.13921 0.14484 0.14951 0.15440 0.15781 Eigenvalues --- 0.15926 0.15942 0.15959 0.15977 0.15988 Eigenvalues --- 0.15996 0.15998 0.15999 0.16002 0.16004 Eigenvalues --- 0.16005 0.16013 0.16015 0.16019 0.16040 Eigenvalues --- 0.16077 0.16085 0.16125 0.16241 0.16302 Eigenvalues --- 0.16767 0.17042 0.17396 0.17670 0.17898 Eigenvalues --- 0.18145 0.18273 0.18782 0.19084 0.19706 Eigenvalues --- 0.19755 0.20198 0.20415 0.20557 0.21109 Eigenvalues --- 0.21462 0.22054 0.22296 0.22803 0.23365 Eigenvalues --- 0.23917 0.24406 0.24599 0.24777 0.24942 Eigenvalues --- 0.25069 0.25313 0.25536 0.25583 0.25804 Eigenvalues --- 0.25903 0.25971 0.26221 0.26341 0.26562 Eigenvalues --- 0.26833 0.26887 0.27344 0.27712 0.27900 Eigenvalues --- 0.28316 0.28715 0.29028 0.29314 0.29839 Eigenvalues --- 0.30019 0.30466 0.31116 0.31236 0.31376 Eigenvalues --- 0.31394 0.31475 0.31537 0.31659 0.31688 Eigenvalues --- 0.31751 0.31798 0.31808 0.31897 0.31924 Eigenvalues --- 0.31951 0.31974 0.32118 0.32151 0.32189 Eigenvalues --- 0.32651 0.33111 0.34010 0.34024 0.34041 Eigenvalues --- 0.34065 0.34093 0.34171 0.34227 0.34246 Eigenvalues --- 0.34255 0.34285 0.34335 0.34380 0.34390 Eigenvalues --- 0.34481 0.35951 0.38289 0.38584 0.39247 Eigenvalues --- 0.39576 0.40366 0.40709 0.41266 0.41756 Eigenvalues --- 0.42054 0.42385 0.42795 0.43095 0.43163 Eigenvalues --- 0.43389 0.43539 0.44055 0.44116 0.44296 Eigenvalues --- 0.44470 0.45008 0.45730 0.45839 0.46036 Eigenvalues --- 0.46091 0.46352 0.47208 0.49432 0.50093 Eigenvalues --- 0.51956 0.52989 0.54121 0.54289 0.55306 Eigenvalues --- 0.56165 0.56399 0.57590 0.57686 0.57768 Eigenvalues --- 0.58073 0.58149 0.58239 0.58305 0.62918 Eigenvalues --- 0.72679 0.74569 0.76232 0.94179 0.96495 Eigenvalues --- 0.97552 1.21351 2.87338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-8.15238473D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.01D-06 SmlDif= 1.00D-05 RMS Error= 0.1956925504D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.51062 0.36226 -1.28449 -0.11485 0.52645 Iteration 1 RMS(Cart)= 0.00494432 RMS(Int)= 0.00000970 Iteration 2 RMS(Cart)= 0.00015943 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000220 ITry= 1 IFail=0 DXMaxC= 2.24D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53531 -0.00004 0.00017 0.00007 0.00024 2.53555 R2 2.58975 0.00029 0.00006 0.00020 0.00026 2.59001 R3 2.82365 0.00005 -0.00038 -0.00003 -0.00041 2.82324 R4 7.14391 -0.00019 0.00286 0.00075 0.00361 7.14752 R5 2.88774 -0.00001 0.00023 -0.00031 -0.00008 2.88766 R6 2.07060 -0.00003 0.00007 -0.00003 0.00004 2.07065 R7 2.74651 0.00048 0.00029 0.00062 0.00090 2.74741 R8 2.62768 0.00013 -0.00037 -0.00046 -0.00084 2.62685 R9 2.91733 -0.00011 0.00034 -0.00013 0.00021 2.91754 R10 2.06558 -0.00002 -0.00004 -0.00003 -0.00007 2.06551 R11 2.68160 -0.00020 -0.00020 -0.00008 -0.00027 2.68132 R12 2.85375 -0.00019 -0.00015 -0.00007 -0.00021 2.85354 R13 2.07714 -0.00001 0.00001 -0.00002 -0.00001 2.07713 R14 2.69734 0.00007 0.00029 0.00006 0.00035 2.69768 R15 2.04913 0.00000 0.00002 0.00001 0.00003 2.04916 R16 2.70015 0.00000 0.00025 -0.00003 0.00022 2.70037 R17 1.83856 -0.00005 0.00004 0.00002 0.00006 1.83862 R18 1.83381 0.00004 0.00003 0.00003 0.00007 1.83388 R19 2.51390 0.00017 0.00009 0.00012 0.00021 2.51411 R20 2.30852 0.00035 -0.00014 0.00022 0.00008 2.30860 R21 6.87841 -0.00015 0.00267 0.00112 0.00379 6.88220 R22 2.73359 0.00004 -0.00021 0.00003 -0.00018 2.73341 R23 5.28650 -0.00031 0.00227 0.00128 0.00355 5.29005 R24 2.05746 -0.00001 0.00002 -0.00001 0.00001 2.05746 R25 2.06357 0.00000 0.00003 0.00001 0.00003 2.06360 R26 2.06394 0.00000 0.00002 0.00001 0.00003 2.06397 R27 2.92043 0.00010 0.00092 -0.00021 0.00071 2.92114 R28 2.06808 -0.00004 -0.00007 0.00003 -0.00004 2.06804 R29 2.69714 0.00061 -0.00010 0.00029 0.00019 2.69733 R30 2.87689 0.00001 -0.00018 -0.00017 -0.00034 2.87654 R31 2.90996 0.00000 -0.00003 0.00016 0.00013 2.91009 R32 2.07143 -0.00007 -0.00004 -0.00010 -0.00014 2.07129 R33 2.69393 0.00009 -0.00042 0.00006 -0.00036 2.69357 R34 2.68806 0.00048 0.00066 0.00027 0.00093 2.68899 R35 2.94747 -0.00007 0.00045 -0.00010 0.00035 2.94782 R36 2.07988 -0.00005 -0.00004 -0.00009 -0.00013 2.07975 R37 2.67022 0.00012 -0.00006 0.00002 -0.00004 2.67019 R38 2.91472 0.00007 -0.00014 0.00003 -0.00010 2.91462 R39 2.07616 -0.00002 -0.00001 -0.00003 -0.00004 2.07613 R40 2.67308 -0.00011 0.00003 -0.00014 -0.00011 2.67297 R41 2.05968 0.00006 -0.00006 -0.00001 -0.00007 2.05961 R42 2.71593 0.00019 0.00005 0.00003 0.00008 2.71601 R43 1.85850 0.00001 -0.00006 0.00001 -0.00004 1.85845 R44 1.83295 0.00003 0.00002 0.00003 0.00006 1.83301 R45 2.50785 -0.00014 0.00034 -0.00010 0.00025 2.50810 R46 2.30717 0.00005 -0.00024 -0.00001 -0.00025 2.30692 R47 2.73484 0.00000 -0.00001 -0.00002 -0.00003 2.73481 R48 2.91544 0.00018 -0.00048 0.00024 -0.00024 2.91520 R49 2.06918 -0.00009 -0.00001 -0.00016 -0.00017 2.06901 R50 2.69438 0.00012 0.00025 0.00010 0.00036 2.69474 R51 2.89883 -0.00016 -0.00023 -0.00019 -0.00041 2.89841 R52 2.91258 -0.00008 -0.00012 -0.00014 -0.00026 2.91233 R53 2.06128 0.00000 0.00012 -0.00003 0.00009 2.06137 R54 2.71761 0.00007 -0.00048 0.00020 -0.00027 2.71733 R55 2.65209 0.00003 0.00030 -0.00017 0.00013 2.65222 R56 2.89606 -0.00001 0.00028 0.00013 0.00041 2.89647 R57 2.07234 0.00000 -0.00002 0.00002 -0.00001 2.07233 R58 2.68492 -0.00007 0.00008 -0.00006 0.00003 2.68495 R59 2.95207 0.00026 0.00034 0.00065 0.00100 2.95306 R60 2.06470 0.00001 -0.00003 -0.00002 -0.00005 2.06465 R61 2.70401 -0.00011 -0.00056 -0.00025 -0.00081 2.70320 R62 2.05389 -0.00009 0.00006 -0.00008 -0.00002 2.05387 R63 2.72629 -0.00007 -0.00015 -0.00006 -0.00021 2.72608 R64 1.83887 0.00000 0.00000 0.00002 0.00002 1.83889 R65 1.83758 0.00012 -0.00003 0.00002 0.00000 1.83757 R66 2.50521 0.00011 0.00008 0.00029 0.00037 2.50558 R67 2.31234 -0.00012 0.00002 -0.00006 -0.00004 2.31230 R68 2.74164 0.00030 -0.00001 0.00025 0.00024 2.74189 R69 2.05884 0.00002 -0.00003 -0.00002 -0.00005 2.05878 R70 2.05896 -0.00003 0.00006 -0.00001 0.00005 2.05901 R71 2.06028 0.00000 0.00001 0.00000 0.00001 2.06029 R72 2.89355 -0.00002 -0.00028 0.00010 -0.00018 2.89337 R73 2.08198 -0.00004 -0.00002 -0.00004 -0.00006 2.08192 R74 2.69996 0.00001 0.00011 -0.00004 0.00007 2.70002 R75 2.90317 -0.00008 -0.00011 -0.00006 -0.00018 2.90299 R76 2.90915 -0.00002 -0.00003 0.00000 -0.00003 2.90912 R77 2.06801 0.00000 0.00002 -0.00001 0.00001 2.06802 R78 2.69188 -0.00005 0.00013 0.00002 0.00016 2.69204 R79 2.66969 0.00003 -0.00005 0.00002 -0.00004 2.66966 R80 2.91866 0.00000 -0.00009 0.00008 -0.00001 2.91865 R81 2.06839 -0.00001 0.00004 -0.00007 -0.00002 2.06837 R82 2.66202 0.00000 0.00004 0.00003 0.00007 2.66209 R83 2.90640 0.00012 0.00001 0.00014 0.00015 2.90655 R84 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-2.55477 0.00007 -0.00045 0.00125 0.00080 -2.55397 D158 -0.44434 0.00002 -0.00087 0.00101 0.00014 -0.44420 D159 1.58069 0.00011 -0.00071 0.00133 0.00061 1.58131 D160 0.97895 0.00003 -0.00115 -0.00080 -0.00195 0.97700 D161 3.07335 0.00000 -0.00149 -0.00102 -0.00251 3.07084 D162 -1.19619 0.00000 -0.00173 -0.00146 -0.00319 -1.19938 D163 3.04482 0.00001 -0.00114 -0.00098 -0.00212 3.04271 D164 -1.14396 -0.00002 -0.00148 -0.00119 -0.00268 -1.14664 D165 0.86968 -0.00002 -0.00172 -0.00163 -0.00335 0.86633 D166 -1.14181 0.00001 -0.00136 -0.00117 -0.00253 -1.14434 D167 0.95259 -0.00001 -0.00171 -0.00138 -0.00309 0.94950 D168 2.96624 -0.00001 -0.00194 -0.00182 -0.00377 2.96247 D169 0.85007 0.00000 0.00083 0.00047 0.00130 0.85138 D170 2.96795 0.00003 0.00112 0.00087 0.00199 2.96994 D171 -1.24152 0.00002 0.00086 0.00060 0.00146 -1.24006 D172 -2.37493 -0.00007 0.00152 0.00166 0.00318 -2.37175 D173 -0.33252 0.00005 0.00189 0.00202 0.00391 -0.32861 D174 1.77377 0.00003 0.00169 0.00169 0.00338 1.77716 D175 1.83182 -0.00005 0.00217 0.00204 0.00422 1.83604 D176 -2.40895 0.00007 0.00254 0.00241 0.00495 -2.40400 D177 -0.30265 0.00004 0.00234 0.00208 0.00442 -0.29823 D178 -0.21048 -0.00005 0.00233 0.00216 0.00449 -0.20599 D179 1.83193 0.00007 0.00269 0.00253 0.00522 1.83715 D180 -2.34496 0.00004 0.00250 0.00220 0.00470 -2.34026 D181 1.63434 0.00017 -0.00316 -0.00083 -0.00399 1.63035 D182 -0.53886 0.00006 -0.00400 -0.00146 -0.00545 -0.54431 D183 -2.61691 0.00012 -0.00379 -0.00139 -0.00518 -2.62209 D184 2.16617 -0.00007 -0.00062 0.00232 0.00170 2.16786 D185 -2.02442 -0.00013 -0.00116 0.00276 0.00160 -2.02282 D186 0.06302 0.00000 -0.00100 0.00264 0.00164 0.06467 D187 -0.14487 0.00004 -0.00188 0.00055 -0.00133 -0.14620 D188 2.99819 -0.00006 -0.00168 -0.00173 -0.00342 2.99477 D189 -0.87699 -0.00002 0.00166 0.00138 0.00305 -0.87394 D190 1.27185 -0.00002 0.00155 0.00134 0.00289 1.27474 D191 -2.94340 -0.00003 0.00159 0.00126 0.00284 -2.94056 D192 -3.13117 0.00007 -0.00123 0.00107 -0.00016 -3.13133 D193 1.08884 -0.00005 -0.00086 0.00034 -0.00052 1.08832 D194 -1.03300 -0.00001 -0.00074 0.00059 -0.00015 -1.03315 D195 1.06121 0.00007 -0.00127 0.00115 -0.00012 1.06109 D196 -1.00197 -0.00005 -0.00090 0.00042 -0.00048 -1.00245 D197 -3.12380 -0.00001 -0.00079 0.00067 -0.00012 -3.12392 D198 -1.06298 0.00011 -0.00102 0.00131 0.00029 -1.06268 D199 -3.12615 -0.00001 -0.00065 0.00058 -0.00007 -3.12622 D200 1.03520 0.00002 -0.00054 0.00083 0.00030 1.03549 D201 1.05724 0.00005 -0.00003 0.00009 0.00007 1.05731 D202 -1.01343 0.00002 0.00013 -0.00007 0.00006 -1.01338 D203 -3.07545 0.00005 -0.00031 -0.00005 -0.00037 -3.07581 D204 3.03096 -0.00006 -0.00115 -0.00282 -0.00397 3.02698 D205 -0.14959 -0.00002 -0.00055 -0.00281 -0.00335 -0.15294 D206 -1.18709 -0.00003 -0.00126 -0.00248 -0.00374 -1.19083 D207 1.91555 0.00001 -0.00065 -0.00247 -0.00312 1.91243 D208 0.89251 -0.00009 -0.00095 -0.00265 -0.00360 0.88891 D209 -2.28803 -0.00005 -0.00034 -0.00264 -0.00298 -2.29102 D210 2.95742 0.00001 0.00010 -0.00037 -0.00027 2.95715 D211 0.89711 0.00000 0.00012 -0.00050 -0.00038 0.89673 D212 -1.12096 0.00000 0.00014 -0.00060 -0.00046 -1.12142 D213 0.92865 0.00000 0.00005 -0.00025 -0.00021 0.92844 D214 -1.13165 -0.00001 0.00007 -0.00039 -0.00032 -1.13197 D215 3.13345 -0.00001 0.00009 -0.00049 -0.00040 3.13306 D216 -1.21515 -0.00002 0.00030 -0.00066 -0.00036 -1.21551 D217 3.00773 -0.00003 0.00032 -0.00079 -0.00047 3.00726 D218 0.98965 -0.00004 0.00034 -0.00089 -0.00055 0.98910 D219 -1.02653 0.00002 0.00055 -0.00029 0.00025 -1.02628 D220 -3.11620 0.00000 0.00044 -0.00017 0.00027 -3.11593 D221 1.06166 -0.00002 0.00040 -0.00008 0.00031 1.06197 D222 -2.79704 0.00000 -0.00191 0.00027 -0.00164 -2.79868 D223 -0.69529 -0.00002 -0.00175 0.00001 -0.00174 -0.69702 D224 1.34121 -0.00001 -0.00181 -0.00002 -0.00183 1.33939 D225 -0.88466 0.00001 -0.00089 0.00069 -0.00020 -0.88485 D226 1.18792 0.00001 -0.00092 0.00045 -0.00048 1.18745 D227 -3.04729 -0.00005 -0.00053 0.00004 -0.00049 -3.04778 D228 1.16947 0.00002 -0.00088 0.00080 -0.00008 1.16938 D229 -3.04114 0.00001 -0.00092 0.00055 -0.00036 -3.04151 D230 -0.99317 -0.00004 -0.00053 0.00015 -0.00038 -0.99354 D231 -3.05992 0.00002 -0.00094 0.00095 0.00001 -3.05991 D232 -0.98734 0.00002 -0.00098 0.00071 -0.00027 -0.98761 D233 1.06064 -0.00004 -0.00058 0.00030 -0.00028 1.06036 D234 -0.92972 0.00001 -0.00004 -0.00006 -0.00010 -0.92982 D235 1.24624 0.00002 -0.00008 -0.00027 -0.00035 1.24588 D236 -2.96311 0.00001 -0.00010 -0.00013 -0.00022 -2.96334 D237 -1.14896 0.00012 0.00157 -0.00082 0.00075 -1.14821 D238 0.92741 -0.00001 0.00126 -0.00067 0.00059 0.92800 D239 3.05053 -0.00002 0.00122 -0.00074 0.00048 3.05101 D240 3.06010 0.00012 0.00154 -0.00051 0.00103 3.06113 D241 -1.14671 -0.00001 0.00123 -0.00036 0.00087 -1.14584 D242 0.97641 -0.00002 0.00119 -0.00043 0.00076 0.97717 D243 1.03140 0.00014 0.00143 -0.00021 0.00122 1.03262 D244 3.10778 0.00002 0.00112 -0.00007 0.00105 3.10883 D245 -1.05229 0.00000 0.00108 -0.00014 0.00094 -1.05134 D246 1.36753 0.00004 -0.00071 0.00118 0.00047 1.36800 D247 -0.78594 0.00002 -0.00026 0.00047 0.00021 -0.78573 D248 -2.84097 0.00002 -0.00031 0.00073 0.00042 -2.84055 D249 0.08600 -0.00003 0.00119 0.00019 0.00139 0.08738 D250 -3.01750 -0.00007 0.00060 0.00019 0.00079 -3.01671 D251 2.77966 0.00001 -0.00211 -0.00104 -0.00315 2.77651 D252 -1.42771 0.00002 -0.00222 -0.00102 -0.00324 -1.43096 D253 0.71318 -0.00001 -0.00210 -0.00118 -0.00328 0.70990 Item Value Threshold Converged? Maximum Force 0.001547 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.022350 0.001800 NO RMS Displacement 0.004892 0.001200 NO Predicted change in Energy=-9.245061D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:55:50 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.432437 1.155868 0.886388 2 6 0 -5.480307 -0.713930 -0.270821 3 6 0 -6.503083 -0.466071 -1.378760 4 6 0 -7.849263 -0.126076 -0.703619 5 6 0 -7.653804 0.883217 0.402414 6 1 0 -6.652235 -1.373006 -1.970295 7 1 0 -8.501024 0.301381 -1.478643 8 1 0 -8.508285 1.416124 0.804563 9 1 0 -5.877758 -1.449704 0.437212 10 8 0 -5.291494 0.535027 0.449029 11 8 0 -4.176211 -1.052050 -0.613309 12 8 0 -6.078166 0.560955 -2.260761 13 1 0 -5.647616 1.255741 -1.732989 14 8 0 -8.366379 -1.367950 -0.225866 15 1 0 -9.224646 -1.210857 0.198948 16 6 0 -6.095318 2.218168 1.881316 17 8 0 -7.172446 2.750775 2.452379 18 8 0 -4.945788 2.558097 2.116862 19 6 0 -6.933633 3.814880 3.402583 20 1 0 -7.921191 4.111285 3.752267 21 1 0 -6.322283 3.447999 4.229709 22 1 0 -6.427760 4.649569 2.912376 23 6 0 -2.581767 -0.473083 -2.296085 24 6 0 -1.392520 -1.564022 -0.495811 25 6 0 -1.659476 -2.817201 -1.350051 26 6 0 -3.136461 -2.847502 -1.850994 27 6 0 -3.737186 -1.428623 -1.919989 28 1 0 -2.044316 -0.884958 -3.155810 29 1 0 -1.507178 -3.687859 -0.694320 30 1 0 -3.086056 -3.237322 -2.876912 31 1 0 -4.544146 -1.379093 -2.650909 32 1 0 -2.001839 -1.631331 0.412809 33 8 0 -1.712595 -0.349971 -1.170586 34 8 0 -0.052149 -1.500140 -0.022397 35 8 0 -0.822941 -2.868024 -2.487682 36 1 0 0.090951 -3.068549 -2.184749 37 8 0 -3.996913 -3.620158 -1.036520 38 1 0 -3.827737 -4.557523 -1.219821 39 6 0 -3.096001 0.914142 -2.654225 40 8 0 -3.341930 0.980298 -3.956791 41 8 0 -3.290851 1.819451 -1.858784 42 6 0 1.704979 0.016568 0.491481 43 6 0 3.766810 -1.165111 0.091559 44 6 0 3.336057 -1.061435 -1.384519 45 6 0 1.874551 -1.484959 -1.568730 46 6 0 0.918988 -0.650882 -0.655917 47 1 0 2.179346 0.923611 0.102897 48 1 0 3.982860 -1.733116 -1.961659 49 1 0 1.611681 -1.320130 -2.616311 50 1 0 0.418231 0.121721 -1.233496 51 1 0 4.080427 -2.181862 0.331931 52 8 0 2.691959 -0.876984 1.002261 53 8 0 4.825670 -0.263671 0.281333 54 8 0 3.424038 0.274247 -1.860885 55 1 0 4.304467 0.596733 -1.600566 56 8 0 1.727006 -2.889519 -1.341383 57 1 0 1.482776 -3.008550 -0.407707 58 6 0 0.698053 0.483151 1.550189 59 8 0 0.624371 0.022048 2.791140 60 8 0 -0.093837 1.350103 1.205884 61 6 0 1.342250 -1.108512 3.349459 62 1 0 1.237928 -1.982366 2.707258 63 1 0 2.393662 -0.865443 3.499930 64 1 0 0.852966 -1.281215 4.308334 65 6 0 7.215489 -0.578331 0.508924 66 6 0 7.534219 1.722079 1.042364 67 6 0 6.219339 1.799146 1.839252 68 6 0 5.825370 0.402907 2.369092 69 6 0 5.860663 -0.619951 1.220958 70 1 0 7.988248 -0.863410 1.240587 71 1 0 5.435670 2.140141 1.155447 72 1 0 6.551097 0.097730 3.131965 73 1 0 5.672222 -1.624891 1.611043 74 1 0 7.716266 2.662217 0.512652 75 8 0 7.482377 0.735814 0.015731 76 8 0 8.556426 1.456658 1.980673 77 1 0 9.411991 1.702675 1.595678 78 8 0 6.313509 2.775736 2.850134 79 1 0 7.111042 2.567688 3.366317 80 8 0 4.562266 0.400581 3.004293 81 1 0 3.896389 0.394075 2.295190 82 6 0 7.274088 -1.575175 -0.658455 83 8 0 8.337782 -1.578331 -1.473502 84 8 0 6.392909 -2.388933 -0.835618 85 6 0 9.508009 -0.765886 -1.275838 86 1 0 10.293755 -1.261313 -1.847502 87 1 0 9.340025 0.242468 -1.656121 88 1 0 9.798417 -0.722793 -0.222377 89 6 0 -3.981198 2.180464 -4.452088 90 1 0 -5.021704 2.194736 -4.120582 91 1 0 -3.452132 3.065533 -4.094785 92 1 0 -3.927410 2.105581 -5.537025 93 19 0 -2.679221 1.610534 0.774740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1039937 0.0227606 0.0206855 Leave Link 202 at Thu Oct 23 06:55:50 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8757.3733819518 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:55:50 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.91D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 766 769 773 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:55:53 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:55:53 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.000348 0.000058 0.000816 Rot= 1.000000 0.000065 -0.000022 0.000008 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87324813156 Leave Link 401 at Thu Oct 23 06:56:11 2014, MaxMem= 1048576000 cpu: 140.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09376003942 DIIS: error= 1.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09376003942 IErMin= 1 ErrMin= 1.58D-04 ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 1.04D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.905 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=1.91D-03 OVMax= 1.68D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.18D-05 CP: 1.00D+00 E= -3496.09395156656 Delta-E= -0.000191527139 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09395156656 IErMin= 2 ErrMin= 2.38D-05 ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-06 BMatP= 1.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-01 0.104D+01 Coeff: -0.448D-01 0.104D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.98D-06 MaxDP=3.41D-04 DE=-1.92D-04 OVMax= 5.91D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.87D-06 CP: 1.00D+00 1.05D+00 E= -3496.09395067247 Delta-E= 0.000000894084 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09395156656 IErMin= 2 ErrMin= 2.38D-05 ErrMax= 3.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-06 BMatP= 2.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-01 0.635D+00 0.412D+00 Coeff: -0.465D-01 0.635D+00 0.412D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=2.64D-04 DE= 8.94D-07 OVMax= 5.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 1.07D+00 4.79D-01 E= -3496.09395477300 Delta-E= -0.000004100524 Rises=F Damp=F DIIS: error= 7.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09395477300 IErMin= 4 ErrMin= 7.94D-06 ErrMax= 7.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 2.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.197D+00 0.194D+00 0.626D+00 Coeff: -0.163D-01 0.197D+00 0.194D+00 0.626D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.99D-07 MaxDP=7.98D-05 DE=-4.10D-06 OVMax= 1.61D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.90D-07 CP: 1.00D+00 1.07D+00 4.94D-01 7.07D-01 E= -3496.09395487147 Delta-E= -0.000000098471 Rises=F Damp=F DIIS: error= 5.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09395487147 IErMin= 5 ErrMin= 5.11D-06 ErrMax= 5.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-08 BMatP= 1.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-02 0.685D-01 0.871D-01 0.410D+00 0.441D+00 Coeff: -0.606D-02 0.685D-01 0.871D-01 0.410D+00 0.441D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=3.41D-05 DE=-9.85D-08 OVMax= 6.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.08D+00 5.05D-01 7.91D-01 6.02D-01 E= -3496.09395491682 Delta-E= -0.000000045355 Rises=F Damp=F DIIS: error= 9.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09395491682 IErMin= 6 ErrMin= 9.86D-07 ErrMax= 9.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-09 BMatP= 5.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-02 0.894D-02 0.203D-01 0.133D+00 0.225D+00 0.614D+00 Coeff: -0.100D-02 0.894D-02 0.203D-01 0.133D+00 0.225D+00 0.614D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=6.81D-08 MaxDP=6.79D-06 DE=-4.54D-08 OVMax= 1.43D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.60D-08 CP: 1.00D+00 1.08D+00 5.08D-01 8.02D-01 6.31D-01 CP: 6.91D-01 E= -3496.09395491822 Delta-E= -0.000000001399 Rises=F Damp=F DIIS: error= 3.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09395491822 IErMin= 7 ErrMin= 3.46D-07 ErrMax= 3.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-10 BMatP= 2.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.785D-04-0.280D-02 0.202D-02 0.306D-01 0.791D-01 0.347D+00 Coeff-Com: 0.544D+00 Coeff: 0.785D-04-0.280D-02 0.202D-02 0.306D-01 0.791D-01 0.347D+00 Coeff: 0.544D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=2.08D-06 DE=-1.40D-09 OVMax= 6.07D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 1.00D+00 1.08D+00 5.07D-01 8.04D-01 6.45D-01 CP: 7.37D-01 6.40D-01 E= -3496.09395491820 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -3496.09395491822 IErMin= 8 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-11 BMatP= 3.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-03-0.288D-02-0.109D-02 0.363D-02 0.235D-01 0.146D+00 Coeff-Com: 0.337D+00 0.494D+00 Coeff: 0.167D-03-0.288D-02-0.109D-02 0.363D-02 0.235D-01 0.146D+00 Coeff: 0.337D+00 0.494D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=1.14D-06 DE= 2.36D-11 OVMax= 3.65D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.74D-09 CP: 1.00D+00 1.08D+00 5.07D-01 8.05D-01 6.45D-01 CP: 7.52D-01 6.93D-01 6.03D-01 E= -3496.09395491897 Delta-E= -0.000000000771 Rises=F Damp=F DIIS: error= 4.79D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09395491897 IErMin= 9 ErrMin= 4.79D-08 ErrMax= 4.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-12 BMatP= 6.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.870D-04-0.133D-02-0.904D-03-0.208D-02 0.312D-02 0.394D-01 Coeff-Com: 0.128D+00 0.304D+00 0.529D+00 Coeff: 0.870D-04-0.133D-02-0.904D-03-0.208D-02 0.312D-02 0.394D-01 Coeff: 0.128D+00 0.304D+00 0.529D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.59D-09 MaxDP=3.38D-07 DE=-7.71D-10 OVMax= 1.16D-06 SCF Done: E(RB3LYP) = -3496.09395492 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0075 KE= 3.470111597044D+03 PE=-2.568830598693D+04 EE= 9.964727053016D+03 Leave Link 502 at Thu Oct 23 06:59:44 2014, MaxMem= 1048576000 cpu: 1704.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:59:45 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:59:45 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:00:57 2014, MaxMem= 1048576000 cpu: 576.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.67850317D+00 9.22378408D-01 3.20657348D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103211 -0.000105136 0.000080544 2 6 0.000176061 0.000150127 -0.000031008 3 6 -0.000184474 0.000014963 -0.000064334 4 6 0.000034532 -0.000096299 0.000007349 5 6 0.000086396 0.000025171 -0.000073398 6 1 0.000014820 0.000021369 -0.000009169 7 1 0.000027271 -0.000016838 -0.000038149 8 1 -0.000017211 -0.000033405 0.000023885 9 1 0.000087870 0.000009604 0.000021328 10 8 -0.000081638 0.000396265 -0.000039522 11 8 -0.000099274 -0.000738328 -0.000038124 12 8 0.000094182 -0.000118433 0.000092262 13 1 -0.000039818 -0.000035061 -0.000013108 14 8 -0.000020733 0.000061921 -0.000062077 15 1 0.000019633 0.000009234 0.000051382 16 6 0.000037692 -0.000073162 0.000140100 17 8 -0.000164379 0.000048167 -0.000196481 18 8 0.000610207 -0.000078257 -0.000125155 19 6 -0.000000831 0.000048647 0.000092884 20 1 0.000005293 -0.000008006 -0.000008964 21 1 -0.000000382 -0.000004421 -0.000011092 22 1 -0.000000861 -0.000007429 -0.000009495 23 6 -0.000845601 -0.000214893 -0.000303146 24 6 -0.000235835 0.000017826 0.000047690 25 6 -0.000332357 -0.000096207 0.000017184 26 6 -0.000046811 -0.000225107 0.000171234 27 6 0.000272732 0.000522662 0.000180714 28 1 0.000015967 0.000068025 0.000021445 29 1 0.000099258 0.000047376 -0.000003436 30 1 -0.000009985 0.000003530 0.000006861 31 1 -0.000005196 -0.000053819 -0.000052001 32 1 0.000019075 0.000019349 -0.000003257 33 8 0.000349129 0.000087898 0.000122752 34 8 0.000076417 -0.000044428 0.000021509 35 8 0.000233291 0.000114827 -0.000027007 36 1 0.000043607 -0.000132316 -0.000081661 37 8 0.000045003 0.000107545 -0.000120809 38 1 0.000001010 -0.000011596 0.000030824 39 6 0.000570449 0.000068733 -0.000430133 40 8 -0.000087512 -0.000036266 0.000182941 41 8 -0.000189226 0.000078530 0.000130439 42 6 0.000071514 0.000132543 0.000045339 43 6 0.000103379 -0.000001602 -0.000124927 44 6 -0.000034219 0.000096236 -0.000082328 45 6 0.000107986 -0.000079474 -0.000097625 46 6 -0.000095974 0.000085946 0.000061021 47 1 -0.000012302 -0.000045590 0.000005453 48 1 -0.000004100 -0.000026092 0.000018873 49 1 -0.000079429 0.000083713 0.000014119 50 1 0.000050044 -0.000031804 0.000018175 51 1 -0.000011545 0.000011393 0.000042702 52 8 -0.000057651 -0.000035211 -0.000011454 53 8 0.000078834 -0.000116578 0.000015756 54 8 -0.000022690 -0.000089247 0.000103907 55 1 -0.000013078 0.000010207 -0.000017653 56 8 0.000268084 -0.000152728 -0.000036854 57 1 -0.000234370 0.000093528 0.000064203 58 6 0.000115749 0.000129921 -0.000015931 59 8 -0.000233116 0.000071925 -0.000158182 60 8 0.000149164 -0.000064206 0.000011589 61 6 0.000255885 -0.000192806 0.000170083 62 1 -0.000050326 0.000012145 -0.000054671 63 1 -0.000045572 0.000008767 0.000000847 64 1 0.000006718 0.000044984 0.000000622 65 6 0.000054298 -0.000046537 -0.000036066 66 6 0.000007919 -0.000076189 -0.000127544 67 6 -0.000022177 0.000009689 0.000042240 68 6 0.000099024 -0.000000997 -0.000047620 69 6 -0.000176089 0.000101248 0.000041820 70 1 -0.000009512 -0.000006750 -0.000031254 71 1 0.000017987 0.000009035 -0.000002316 72 1 0.000005822 0.000018779 0.000004039 73 1 0.000029353 -0.000008006 0.000006794 74 1 0.000010704 0.000003055 0.000001167 75 8 -0.000015713 0.000094148 0.000081809 76 8 0.000007411 0.000013848 0.000036364 77 1 0.000000767 0.000003707 0.000001511 78 8 -0.000030210 -0.000027980 0.000014557 79 1 0.000020772 0.000013624 -0.000022991 80 8 0.000045020 0.000042868 0.000064121 81 1 -0.000080402 -0.000025464 0.000004928 82 6 0.000059843 -0.000036102 -0.000051450 83 8 -0.000014379 0.000029436 0.000044592 84 8 -0.000036362 -0.000011607 0.000012194 85 6 -0.000049668 -0.000052294 0.000001217 86 1 0.000003031 0.000013371 -0.000001054 87 1 -0.000001080 0.000023707 0.000008291 88 1 -0.000004533 0.000008764 0.000005888 89 6 0.000067028 -0.000031226 -0.000137603 90 1 -0.000007665 0.000029082 0.000040486 91 1 -0.000042614 0.000005698 0.000046203 92 1 -0.000006462 -0.000022537 0.000025327 93 19 -0.000699652 0.000187296 0.000299485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845601 RMS 0.000137267 Leave Link 716 at Thu Oct 23 07:00:58 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001263307 RMS 0.000134832 Search for a local minimum. Step number 52 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13483D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -1.17D-05 DEPred=-9.25D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 7.1973D-01 1.9466D-01 Trust test= 1.27D+00 RLast= 6.49D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 0 1 0 ITU= 0 0 1 1 0 1 -1 1 0 1 0 1 1 0 -1 1 1 1 1 1 ITU= -1 0 0 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00106 0.00207 0.00327 0.00438 0.00486 Eigenvalues --- 0.00505 0.00526 0.00574 0.00659 0.00745 Eigenvalues --- 0.00825 0.00864 0.01066 0.01188 0.01318 Eigenvalues --- 0.01368 0.01402 0.01457 0.01478 0.01531 Eigenvalues --- 0.01537 0.01570 0.01578 0.01592 0.01614 Eigenvalues --- 0.01688 0.01704 0.01719 0.01779 0.01936 Eigenvalues --- 0.02005 0.02076 0.02127 0.02146 0.02316 Eigenvalues --- 0.02359 0.02447 0.02468 0.02577 0.02865 Eigenvalues --- 0.02950 0.03011 0.03141 0.03320 0.03446 Eigenvalues --- 0.03633 0.03772 0.03972 0.04123 0.04254 Eigenvalues --- 0.04372 0.04513 0.04557 0.04618 0.04685 Eigenvalues --- 0.04752 0.04810 0.04869 0.04891 0.04950 Eigenvalues --- 0.05030 0.05202 0.05236 0.05312 0.05328 Eigenvalues --- 0.05400 0.05455 0.05493 0.05522 0.05671 Eigenvalues --- 0.05766 0.05884 0.05964 0.06145 0.06381 Eigenvalues --- 0.06540 0.06602 0.06709 0.06729 0.06757 Eigenvalues --- 0.06907 0.06994 0.07060 0.07092 0.07177 Eigenvalues --- 0.07187 0.07403 0.07550 0.07637 0.07781 Eigenvalues --- 0.07817 0.07847 0.08158 0.08639 0.08826 Eigenvalues --- 0.09160 0.09234 0.09424 0.10110 0.10201 Eigenvalues --- 0.10287 0.10311 0.10429 0.10495 0.10542 Eigenvalues --- 0.10767 0.10822 0.10862 0.10952 0.11267 Eigenvalues --- 0.11760 0.11870 0.12576 0.12851 0.13188 Eigenvalues --- 0.13943 0.14463 0.15030 0.15425 0.15786 Eigenvalues --- 0.15912 0.15939 0.15959 0.15978 0.15989 Eigenvalues --- 0.15996 0.15998 0.16000 0.16003 0.16004 Eigenvalues --- 0.16007 0.16010 0.16018 0.16022 0.16037 Eigenvalues --- 0.16087 0.16088 0.16132 0.16244 0.16310 Eigenvalues --- 0.16804 0.17047 0.17503 0.17708 0.17889 Eigenvalues --- 0.18126 0.18295 0.18826 0.19054 0.19699 Eigenvalues --- 0.19757 0.20277 0.20403 0.20566 0.21145 Eigenvalues --- 0.21466 0.22010 0.22265 0.22835 0.23264 Eigenvalues --- 0.23954 0.24500 0.24586 0.24782 0.24951 Eigenvalues --- 0.25076 0.25370 0.25531 0.25620 0.25810 Eigenvalues --- 0.25914 0.26048 0.26219 0.26325 0.26560 Eigenvalues --- 0.26828 0.26996 0.27380 0.27727 0.27743 Eigenvalues --- 0.28399 0.28770 0.29133 0.29345 0.29745 Eigenvalues --- 0.30095 0.30556 0.31173 0.31332 0.31385 Eigenvalues --- 0.31406 0.31493 0.31639 0.31654 0.31690 Eigenvalues --- 0.31754 0.31801 0.31815 0.31905 0.31940 Eigenvalues --- 0.31945 0.31979 0.32114 0.32149 0.32187 Eigenvalues --- 0.32765 0.33472 0.33828 0.34019 0.34027 Eigenvalues --- 0.34065 0.34112 0.34156 0.34203 0.34239 Eigenvalues --- 0.34258 0.34289 0.34308 0.34336 0.34395 Eigenvalues --- 0.34413 0.36083 0.38059 0.38442 0.39254 Eigenvalues --- 0.39503 0.40269 0.40557 0.41267 0.41820 Eigenvalues --- 0.42154 0.42381 0.42609 0.43104 0.43163 Eigenvalues --- 0.43362 0.43580 0.44026 0.44096 0.44271 Eigenvalues --- 0.44529 0.44778 0.45728 0.45764 0.46039 Eigenvalues --- 0.46115 0.46338 0.48154 0.49342 0.50091 Eigenvalues --- 0.51869 0.52832 0.54127 0.54285 0.55175 Eigenvalues --- 0.56041 0.56430 0.57609 0.57692 0.57741 Eigenvalues --- 0.58085 0.58165 0.58244 0.58312 0.61734 Eigenvalues --- 0.72911 0.74327 0.76211 0.94281 0.96446 Eigenvalues --- 0.97489 1.19660 2.54149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-7.84990139D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.16D-06 SmlDif= 1.00D-05 RMS Error= 0.1679465221D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.34033 0.22198 -0.64688 -0.47514 0.55971 Iteration 1 RMS(Cart)= 0.00734712 RMS(Int)= 0.00000735 Iteration 2 RMS(Cart)= 0.00005044 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 ITry= 1 IFail=0 DXMaxC= 3.18D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53555 -0.00010 0.00012 0.00003 0.00015 2.53570 R2 2.59001 0.00036 0.00012 0.00012 0.00024 2.59025 R3 2.82324 0.00011 -0.00015 -0.00009 -0.00025 2.82299 R4 7.14752 -0.00017 0.00086 -0.00011 0.00074 7.14826 R5 2.88766 0.00008 0.00008 0.00025 0.00033 2.88799 R6 2.07065 -0.00002 -0.00001 -0.00001 -0.00001 2.07063 R7 2.74741 0.00052 0.00042 0.00049 0.00090 2.74831 R8 2.62685 0.00024 -0.00035 -0.00011 -0.00047 2.62638 R9 2.91754 -0.00015 0.00010 -0.00005 0.00005 2.91759 R10 2.06551 -0.00002 -0.00001 -0.00006 -0.00007 2.06544 R11 2.68132 -0.00014 -0.00036 -0.00007 -0.00043 2.68089 R12 2.85354 -0.00014 -0.00023 -0.00002 -0.00025 2.85329 R13 2.07713 0.00000 0.00002 -0.00001 0.00001 2.07714 R14 2.69768 -0.00007 0.00019 0.00003 0.00022 2.69791 R15 2.04916 0.00001 0.00003 0.00002 0.00004 2.04920 R16 2.70037 0.00007 0.00002 -0.00004 -0.00002 2.70035 R17 1.83862 -0.00005 -0.00002 0.00003 0.00002 1.83864 R18 1.83388 0.00001 0.00001 0.00005 0.00006 1.83394 R19 2.51411 0.00011 -0.00013 0.00031 0.00019 2.51430 R20 2.30860 0.00030 -0.00007 0.00013 0.00006 2.30866 R21 6.88220 -0.00021 0.00083 -0.00035 0.00049 6.88268 R22 2.73341 0.00006 -0.00005 -0.00002 -0.00007 2.73334 R23 5.29005 -0.00038 0.00074 -0.00046 0.00028 5.29033 R24 2.05746 -0.00001 0.00000 0.00000 0.00000 2.05746 R25 2.06360 0.00000 0.00001 0.00001 0.00002 2.06362 R26 2.06397 -0.00001 -0.00001 0.00002 0.00001 2.06398 R27 2.92114 0.00007 0.00032 -0.00001 0.00031 2.92145 R28 2.06804 -0.00003 -0.00005 -0.00007 -0.00012 2.06792 R29 2.69733 0.00054 0.00039 0.00028 0.00067 2.69800 R30 2.87654 0.00003 -0.00014 0.00005 -0.00010 2.87645 R31 2.91009 0.00002 0.00004 0.00006 0.00010 2.91019 R32 2.07129 -0.00002 -0.00006 -0.00003 -0.00009 2.07120 R33 2.69357 0.00017 -0.00031 -0.00002 -0.00033 2.69323 R34 2.68899 0.00031 0.00051 0.00034 0.00086 2.68985 R35 2.94782 -0.00012 0.00011 0.00001 0.00012 2.94794 R36 2.07975 -0.00003 -0.00006 -0.00008 -0.00014 2.07961 R37 2.67019 0.00026 0.00001 0.00024 0.00025 2.67043 R38 2.91462 0.00005 0.00013 0.00009 0.00022 2.91484 R39 2.07613 -0.00001 -0.00001 -0.00002 -0.00003 2.07610 R40 2.67297 -0.00014 -0.00010 -0.00011 -0.00022 2.67276 R41 2.05961 0.00004 0.00004 -0.00004 0.00000 2.05961 R42 2.71601 0.00016 -0.00003 0.00014 0.00011 2.71613 R43 1.85845 0.00004 -0.00003 -0.00005 -0.00008 1.85838 R44 1.83301 0.00001 0.00000 0.00005 0.00005 1.83305 R45 2.50810 -0.00015 0.00008 0.00006 0.00014 2.50824 R46 2.30692 0.00018 -0.00008 -0.00003 -0.00010 2.30682 R47 2.73481 0.00000 -0.00001 -0.00005 -0.00006 2.73475 R48 2.91520 0.00020 -0.00005 -0.00008 -0.00014 2.91507 R49 2.06901 -0.00005 -0.00008 -0.00013 -0.00021 2.06881 R50 2.69474 0.00006 0.00024 0.00003 0.00027 2.69501 R51 2.89841 -0.00016 -0.00023 -0.00010 -0.00033 2.89808 R52 2.91233 -0.00006 -0.00009 -0.00017 -0.00026 2.91207 R53 2.06137 0.00000 0.00007 0.00002 0.00009 2.06146 R54 2.71733 0.00003 -0.00023 -0.00003 -0.00026 2.71708 R55 2.65222 -0.00001 0.00013 0.00000 0.00013 2.65235 R56 2.89647 -0.00007 0.00016 0.00010 0.00026 2.89672 R57 2.07233 0.00000 0.00004 -0.00003 0.00001 2.07234 R58 2.68495 -0.00010 -0.00009 0.00002 -0.00007 2.68488 R59 2.95306 0.00010 0.00058 0.00046 0.00104 2.95410 R60 2.06465 0.00002 0.00003 0.00000 0.00003 2.06467 R61 2.70320 0.00006 -0.00049 -0.00012 -0.00061 2.70259 R62 2.05387 -0.00005 0.00002 -0.00005 -0.00004 2.05384 R63 2.72608 -0.00004 -0.00022 -0.00016 -0.00038 2.72571 R64 1.83889 -0.00001 -0.00004 0.00004 0.00000 1.83889 R65 1.83757 0.00011 0.00003 0.00010 0.00012 1.83770 R66 2.50558 -0.00001 0.00023 0.00014 0.00037 2.50595 R67 2.31230 -0.00015 -0.00008 0.00000 -0.00008 2.31223 R68 2.74189 0.00023 0.00024 0.00023 0.00047 2.74235 R69 2.05878 0.00003 -0.00002 0.00000 -0.00002 2.05876 R70 2.05901 -0.00004 0.00001 -0.00004 -0.00003 2.05898 R71 2.06029 -0.00001 -0.00001 0.00000 -0.00001 2.06028 R72 2.89337 0.00002 0.00003 -0.00009 -0.00005 2.89331 R73 2.08192 -0.00003 -0.00002 -0.00006 -0.00008 2.08185 R74 2.70002 0.00003 0.00008 0.00009 0.00018 2.70020 R75 2.90299 0.00000 -0.00013 0.00005 -0.00008 2.90291 R76 2.90912 0.00002 0.00000 0.00002 0.00003 2.90915 R77 2.06802 0.00000 0.00003 -0.00001 0.00003 2.06804 R78 2.69204 -0.00009 -0.00005 0.00001 -0.00005 2.69199 R79 2.66966 0.00003 -0.00003 0.00007 0.00004 2.66970 R80 2.91865 -0.00001 0.00000 -0.00010 -0.00010 2.91855 R81 2.06837 -0.00001 0.00001 0.00000 0.00001 2.06838 R82 2.66209 -0.00002 0.00001 0.00002 0.00004 2.66212 R83 2.90655 0.00005 0.00015 -0.00013 0.00002 2.90657 R84 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0.00282 0.00156 0.00438 1.84042 D176 -2.40400 0.00004 0.00318 0.00139 0.00457 -2.39943 D177 -0.29823 0.00004 0.00306 0.00155 0.00461 -0.29361 D178 -0.20599 -0.00006 0.00255 0.00158 0.00413 -0.20186 D179 1.83715 0.00004 0.00292 0.00141 0.00433 1.84148 D180 -2.34026 0.00003 0.00280 0.00157 0.00437 -2.33589 D181 1.63035 0.00015 0.00007 0.00302 0.00309 1.63344 D182 -0.54431 0.00009 -0.00038 0.00255 0.00217 -0.54214 D183 -2.62209 0.00015 -0.00027 0.00271 0.00244 -2.61965 D184 2.16786 -0.00007 0.00025 0.00047 0.00072 2.16858 D185 -2.02282 -0.00009 0.00026 0.00009 0.00036 -2.02246 D186 0.06467 0.00001 0.00022 0.00046 0.00068 0.06534 D187 -0.14620 0.00003 -0.00035 0.00118 0.00083 -0.14537 D188 2.99477 0.00002 -0.00182 0.00089 -0.00093 2.99384 D189 -0.87394 -0.00002 0.00048 -0.00010 0.00038 -0.87356 D190 1.27474 -0.00001 0.00047 -0.00018 0.00029 1.27503 D191 -2.94056 -0.00002 0.00037 -0.00012 0.00025 -2.94031 D192 -3.13133 0.00006 0.00036 -0.00081 -0.00045 -3.13177 D193 1.08832 -0.00002 0.00010 -0.00062 -0.00052 1.08780 D194 -1.03315 0.00000 0.00036 -0.00063 -0.00027 -1.03342 D195 1.06109 0.00007 0.00034 -0.00087 -0.00053 1.06056 D196 -1.00245 -0.00001 0.00008 -0.00068 -0.00060 -1.00305 D197 -3.12392 0.00000 0.00034 -0.00069 -0.00035 -3.12427 D198 -1.06268 0.00006 0.00065 -0.00091 -0.00026 -1.06294 D199 -3.12622 -0.00002 0.00038 -0.00072 -0.00034 -3.12656 D200 1.03549 -0.00001 0.00065 -0.00073 -0.00008 1.03541 D201 1.05731 0.00003 -0.00001 -0.00007 -0.00008 1.05723 D202 -1.01338 0.00000 -0.00012 0.00000 -0.00012 -1.01350 D203 -3.07581 0.00001 -0.00023 -0.00024 -0.00047 -3.07628 D204 3.02698 -0.00003 -0.00297 0.00029 -0.00269 3.02430 D205 -0.15294 -0.00001 -0.00201 0.00100 -0.00102 -0.15396 D206 -1.19083 -0.00001 -0.00275 0.00016 -0.00259 -1.19342 D207 1.91243 0.00001 -0.00179 0.00087 -0.00092 1.91151 D208 0.88891 -0.00002 -0.00279 0.00049 -0.00229 0.88661 D209 -2.29102 0.00000 -0.00183 0.00120 -0.00063 -2.29164 D210 2.95715 0.00000 0.00007 -0.00019 -0.00013 2.95702 D211 0.89673 0.00000 -0.00002 -0.00020 -0.00022 0.89651 D212 -1.12142 0.00000 -0.00007 -0.00020 -0.00026 -1.12169 D213 0.92844 0.00000 0.00009 -0.00027 -0.00018 0.92826 D214 -1.13197 -0.00001 0.00000 -0.00027 -0.00027 -1.13224 D215 3.13306 -0.00001 -0.00005 -0.00027 -0.00032 3.13274 D216 -1.21551 -0.00001 0.00012 -0.00035 -0.00023 -1.21574 D217 3.00726 -0.00002 0.00003 -0.00035 -0.00032 3.00694 D218 0.98910 -0.00002 -0.00001 -0.00035 -0.00036 0.98874 D219 -1.02628 0.00000 -0.00009 0.00054 0.00045 -1.02583 D220 -3.11593 -0.00001 -0.00012 0.00048 0.00036 -3.11557 D221 1.06197 -0.00002 -0.00009 0.00046 0.00037 1.06234 D222 -2.79868 0.00001 -0.00124 -0.00043 -0.00167 -2.80035 D223 -0.69702 -0.00001 -0.00119 -0.00054 -0.00173 -0.69875 D224 1.33939 0.00000 -0.00128 -0.00047 -0.00175 1.33764 D225 -0.88485 0.00002 -0.00007 -0.00054 -0.00061 -0.88546 D226 1.18745 0.00001 -0.00015 -0.00063 -0.00078 1.18667 D227 -3.04778 -0.00003 -0.00013 -0.00059 -0.00073 -3.04850 D228 1.16938 0.00002 -0.00001 -0.00054 -0.00055 1.16883 D229 -3.04151 0.00001 -0.00009 -0.00064 -0.00072 -3.04223 D230 -0.99354 -0.00003 -0.00007 -0.00060 -0.00067 -0.99421 D231 -3.05991 0.00002 0.00004 -0.00053 -0.00049 -3.06039 D232 -0.98761 0.00001 -0.00004 -0.00062 -0.00066 -0.98827 D233 1.06036 -0.00003 -0.00002 -0.00058 -0.00060 1.05975 D234 -0.92982 0.00001 0.00038 0.00049 0.00087 -0.92895 D235 1.24588 0.00002 0.00020 0.00043 0.00063 1.24651 D236 -2.96334 0.00002 0.00030 0.00047 0.00077 -2.96257 D237 -1.14821 0.00010 0.00007 0.00143 0.00150 -1.14671 D238 0.92800 0.00000 0.00004 0.00104 0.00108 0.92908 D239 3.05101 -0.00001 -0.00005 0.00097 0.00092 3.05194 D240 3.06113 0.00010 0.00019 0.00150 0.00169 3.06281 D241 -1.14584 -0.00001 0.00016 0.00111 0.00126 -1.14458 D242 0.97717 -0.00002 0.00007 0.00104 0.00111 0.97828 D243 1.03262 0.00010 0.00025 0.00151 0.00176 1.03438 D244 3.10883 0.00000 0.00022 0.00112 0.00134 3.11017 D245 -1.05134 -0.00001 0.00013 0.00106 0.00119 -1.05016 D246 1.36800 0.00002 -0.00004 -0.00050 -0.00054 1.36746 D247 -0.78573 0.00002 -0.00019 -0.00041 -0.00060 -0.78633 D248 -2.84055 0.00001 -0.00010 -0.00042 -0.00052 -2.84107 D249 0.08738 0.00000 0.00079 0.00147 0.00226 0.08964 D250 -3.01671 -0.00002 -0.00014 0.00078 0.00064 -3.01607 D251 2.77651 0.00001 -0.00143 -0.00078 -0.00220 2.77431 D252 -1.43096 0.00002 -0.00145 -0.00082 -0.00227 -1.43323 D253 0.70990 0.00000 -0.00151 -0.00078 -0.00229 0.70761 Item Value Threshold Converged? Maximum Force 0.001263 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.031836 0.001800 NO RMS Displacement 0.007341 0.001200 NO Predicted change in Energy=-7.132445D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:00:58 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.433908 1.152333 0.888690 2 6 0 -5.480434 -0.716238 -0.268845 3 6 0 -6.504627 -0.471021 -1.376308 4 6 0 -7.850577 -0.131845 -0.700231 5 6 0 -7.655333 0.876703 0.406336 6 1 0 -6.653647 -1.378586 -1.966840 7 1 0 -8.502792 0.295655 -1.474859 8 1 0 -8.510829 1.405975 0.811185 9 1 0 -5.877415 -1.449737 0.441797 10 8 0 -5.292155 0.535153 0.447874 11 8 0 -4.177189 -1.056887 -0.611064 12 8 0 -6.081398 0.555172 -2.259723 13 1 0 -5.656364 1.253510 -1.732152 14 8 0 -8.367161 -1.374132 -0.222623 15 1 0 -9.225755 -1.217554 0.201793 16 6 0 -6.098825 2.213998 1.884786 17 8 0 -7.176868 2.745284 2.455586 18 8 0 -4.949838 2.554947 2.121663 19 6 0 -6.939779 3.808405 3.407267 20 1 0 -7.927906 4.103524 3.756425 21 1 0 -6.328859 3.441047 4.234511 22 1 0 -6.434188 4.644133 2.918530 23 6 0 -2.582918 -0.468077 -2.293495 24 6 0 -1.391081 -1.562030 -0.496766 25 6 0 -1.657195 -2.813477 -1.353903 26 6 0 -3.133886 -2.844365 -1.855877 27 6 0 -3.737114 -1.426169 -1.919462 28 1 0 -2.044735 -0.878099 -3.153568 29 1 0 -1.504056 -3.685408 -0.700187 30 1 0 -3.081770 -3.229761 -2.883365 31 1 0 -4.544252 -1.375774 -2.650125 32 1 0 -1.998931 -1.632570 0.412534 33 8 0 -1.713854 -0.346545 -1.167288 34 8 0 -0.049883 -1.497725 -0.024389 35 8 0 -0.819723 -2.861237 -2.491138 36 1 0 0.093072 -3.066039 -2.187888 37 8 0 -3.993435 -3.622261 -1.045648 38 1 0 -3.821715 -4.558492 -1.232475 39 6 0 -3.096457 0.919700 -2.650274 40 8 0 -3.343290 0.986366 -3.952720 41 8 0 -3.289682 1.825085 -1.854607 42 6 0 1.706024 0.022278 0.484329 43 6 0 3.767451 -1.163893 0.092875 44 6 0 3.339861 -1.065067 -1.384312 45 6 0 1.877911 -1.486649 -1.570570 46 6 0 0.920864 -0.650016 -0.660712 47 1 0 2.181566 0.926992 0.092078 48 1 0 3.986478 -1.740365 -1.957436 49 1 0 1.617809 -1.321972 -2.618879 50 1 0 0.419341 0.119960 -1.241092 51 1 0 4.078481 -2.180431 0.337675 52 8 0 2.691838 -0.869681 1.000513 53 8 0 4.828224 -0.264241 0.280972 54 8 0 3.431927 0.268438 -1.865873 55 1 0 4.313045 0.589584 -1.606232 56 8 0 1.727719 -2.890441 -1.342244 57 1 0 1.478938 -3.007892 -0.409503 58 6 0 0.698454 0.494131 1.539832 59 8 0 0.620153 0.035329 2.781561 60 8 0 -0.090759 1.361982 1.191808 61 6 0 1.333648 -1.096546 3.343468 62 1 0 1.228686 -1.970830 2.701977 63 1 0 2.385250 -0.855922 3.496405 64 1 0 0.841241 -1.266486 4.301231 65 6 0 7.216477 -0.582693 0.513985 66 6 0 7.537719 1.719541 1.038822 67 6 0 6.221893 1.801469 1.833686 68 6 0 5.825644 0.407769 2.368330 69 6 0 5.860407 -0.619228 1.223866 70 1 0 7.987533 -0.866223 1.247981 71 1 0 5.439532 2.140903 1.147606 72 1 0 6.550538 0.104397 3.132697 73 1 0 5.669377 -1.622372 1.617339 74 1 0 7.721676 2.657303 0.505541 75 8 0 7.486151 0.729220 0.016121 76 8 0 8.558253 1.456746 1.979721 77 1 0 9.414815 1.698734 1.594325 78 8 0 6.316061 2.781771 2.840996 79 1 0 7.113075 2.575043 3.358538 80 8 0 4.562145 0.409171 3.002839 81 1 0 3.896513 0.401461 2.293481 82 6 0 7.274948 -1.584050 -0.649476 83 8 0 8.338503 -1.590315 -1.464801 84 8 0 6.392884 -2.397390 -0.824119 85 6 0 9.509966 -0.779128 -1.269464 86 1 0 10.295387 -1.278160 -1.838462 87 1 0 9.344020 0.227951 -1.654034 88 1 0 9.799677 -0.732117 -0.215997 89 6 0 -3.980992 2.187634 -4.447271 90 1 0 -5.022011 2.202127 -4.117363 91 1 0 -3.452077 3.071884 -4.087736 92 1 0 -3.925619 2.114334 -5.532240 93 19 0 -2.680985 1.613143 0.779045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1040442 0.0227524 0.0206762 Leave Link 202 at Thu Oct 23 07:00:58 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8756.5931869690 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:00:58 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.92D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 766 769 773 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:01:01 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:01:01 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.000277 0.000528 0.000156 Rot= 1.000000 0.000083 -0.000014 -0.000005 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87334631889 Leave Link 401 at Thu Oct 23 07:01:19 2014, MaxMem= 1048576000 cpu: 140.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09376576982 DIIS: error= 1.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09376576982 IErMin= 1 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.905 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=1.21D-03 OVMax= 1.37D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.06D-05 CP: 1.00D+00 E= -3496.09396285216 Delta-E= -0.000197082340 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09396285216 IErMin= 2 ErrMin= 2.19D-05 ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 1.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-01 0.106D+01 Coeff: -0.580D-01 0.106D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.99D-06 MaxDP=2.18D-04 DE=-1.97D-04 OVMax= 4.99D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.74D-06 CP: 1.00D+00 1.07D+00 E= -3496.09396298180 Delta-E= -0.000000129643 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.09396298180 IErMin= 2 ErrMin= 2.19D-05 ErrMax= 3.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-06 BMatP= 1.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-01 0.634D+00 0.411D+00 Coeff: -0.456D-01 0.634D+00 0.411D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=1.56D-04 DE=-1.30D-07 OVMax= 4.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 1.08D+00 5.01D-01 E= -3496.09396537322 Delta-E= -0.000002391425 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09396537322 IErMin= 4 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 1.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.197D+00 0.217D+00 0.602D+00 Coeff: -0.159D-01 0.197D+00 0.217D+00 0.602D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.61D-07 MaxDP=6.35D-05 DE=-2.39D-06 OVMax= 1.19D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.47D-07 CP: 1.00D+00 1.09D+00 5.30D-01 7.05D-01 E= -3496.09396548046 Delta-E= -0.000000107235 Rises=F Damp=F DIIS: error= 5.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09396548046 IErMin= 5 ErrMin= 5.36D-06 ErrMax= 5.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-08 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-02 0.617D-01 0.974D-01 0.391D+00 0.455D+00 Coeff: -0.541D-02 0.617D-01 0.974D-01 0.391D+00 0.455D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=2.38D-05 DE=-1.07D-07 OVMax= 3.35D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.09D+00 5.40D-01 7.80D-01 6.16D-01 E= -3496.09396551399 Delta-E= -0.000000033531 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09396551399 IErMin= 6 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 4.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-03 0.603D-02 0.222D-01 0.119D+00 0.220D+00 0.634D+00 Coeff: -0.739D-03 0.603D-02 0.222D-01 0.119D+00 0.220D+00 0.634D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=6.43D-08 MaxDP=5.96D-06 DE=-3.35D-08 OVMax= 9.63D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.51D-08 CP: 1.00D+00 1.09D+00 5.44D-01 7.91D-01 6.41D-01 CP: 6.88D-01 E= -3496.09396551515 Delta-E= -0.000000001155 Rises=F Damp=F DIIS: error= 4.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09396551515 IErMin= 7 ErrMin= 4.41D-07 ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-10 BMatP= 1.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-03-0.317D-02 0.316D-02 0.305D-01 0.854D-01 0.389D+00 Coeff-Com: 0.495D+00 Coeff: 0.116D-03-0.317D-02 0.316D-02 0.305D-01 0.854D-01 0.389D+00 Coeff: 0.495D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=3.14D-06 DE=-1.16D-09 OVMax= 9.31D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.09D+00 5.44D-01 7.92D-01 6.53D-01 CP: 7.49D-01 5.78D-01 E= -3496.09396551620 Delta-E= -0.000000001051 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09396551620 IErMin= 8 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-11 BMatP= 4.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-03-0.279D-02-0.854D-03 0.381D-02 0.251D-01 0.160D+00 Coeff-Com: 0.300D+00 0.515D+00 Coeff: 0.165D-03-0.279D-02-0.854D-03 0.381D-02 0.251D-01 0.160D+00 Coeff: 0.300D+00 0.515D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=9.28D-09 MaxDP=9.77D-07 DE=-1.05D-09 OVMax= 3.25D-06 SCF Done: E(RB3LYP) = -3496.09396552 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0075 KE= 3.470107868377D+03 PE=-2.568674389427D+04 EE= 9.963948873410D+03 Leave Link 502 at Thu Oct 23 07:04:34 2014, MaxMem= 1048576000 cpu: 1552.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:04:35 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:04:35 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:05:47 2014, MaxMem= 1048576000 cpu: 573.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.69722617D+00 9.18742773D-01 3.25473297D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197010 -0.000146665 -0.000089565 2 6 0.000098508 0.000200386 -0.000023666 3 6 -0.000173326 -0.000106817 0.000056396 4 6 0.000036410 -0.000178919 -0.000000763 5 6 0.000058195 0.000058387 0.000023782 6 1 0.000066534 -0.000005894 -0.000004843 7 1 0.000009153 -0.000018064 -0.000032110 8 1 0.000002465 -0.000006753 0.000018416 9 1 0.000095389 -0.000010740 0.000009252 10 8 -0.000025508 0.000373598 -0.000014453 11 8 -0.000073024 -0.000606357 -0.000013336 12 8 0.000130993 0.000071216 0.000005376 13 1 -0.000026625 -0.000044409 -0.000011608 14 8 0.000004397 0.000122733 -0.000088844 15 1 0.000044948 0.000008200 0.000039261 16 6 0.000121694 0.000032529 0.000237188 17 8 -0.000156061 -0.000045153 -0.000268687 18 8 0.000616387 -0.000106911 -0.000153796 19 6 0.000018010 0.000045752 0.000095505 20 1 0.000004542 -0.000004901 -0.000008108 21 1 -0.000001143 -0.000001332 -0.000013956 22 1 -0.000001803 -0.000011488 -0.000008519 23 6 -0.000723271 -0.000271888 -0.000010439 24 6 -0.000141030 -0.000051503 0.000136115 25 6 -0.000274428 -0.000107282 -0.000049702 26 6 0.000001276 -0.000165514 0.000182961 27 6 0.000248044 0.000419549 0.000007796 28 1 0.000027016 0.000028278 -0.000024119 29 1 0.000057030 0.000034990 0.000033162 30 1 -0.000022986 0.000027022 -0.000013481 31 1 0.000002578 -0.000031032 -0.000028697 32 1 0.000032827 -0.000008840 0.000024226 33 8 0.000296533 0.000146364 -0.000021840 34 8 -0.000077624 -0.000051182 -0.000020633 35 8 0.000168364 0.000102593 -0.000006102 36 1 0.000089825 -0.000085853 -0.000139382 37 8 0.000026273 0.000079516 -0.000092607 38 1 -0.000006116 0.000009127 0.000028510 39 6 0.000472841 0.000032597 -0.000401045 40 8 -0.000079069 0.000000546 0.000178393 41 8 -0.000238365 0.000015614 0.000157045 42 6 0.000226769 0.000033969 0.000057739 43 6 0.000155722 0.000014770 -0.000126085 44 6 -0.000040459 0.000059189 -0.000086903 45 6 0.000054793 0.000200091 -0.000111166 46 6 -0.000004485 0.000032329 -0.000032242 47 1 -0.000005035 0.000022693 -0.000023306 48 1 -0.000017362 -0.000041429 0.000016470 49 1 -0.000094071 0.000061147 0.000017101 50 1 0.000044923 0.000008491 0.000002141 51 1 -0.000031876 0.000027757 0.000053775 52 8 -0.000134089 -0.000008658 0.000035245 53 8 -0.000033100 -0.000136879 0.000020305 54 8 -0.000086241 -0.000069761 0.000114157 55 1 -0.000033895 0.000005238 0.000009832 56 8 0.000223472 -0.000304725 0.000073508 57 1 -0.000211521 0.000098153 0.000043962 58 6 0.000024475 0.000061301 0.000020963 59 8 -0.000140611 0.000001336 -0.000165718 60 8 0.000150897 -0.000017107 0.000034255 61 6 0.000191575 -0.000072195 0.000106481 62 1 -0.000042138 0.000005275 -0.000042209 63 1 -0.000031862 0.000014835 -0.000001387 64 1 0.000012247 0.000028751 0.000001587 65 6 0.000079910 -0.000026164 -0.000019689 66 6 0.000010453 -0.000076048 -0.000119994 67 6 -0.000035587 0.000040144 0.000061021 68 6 0.000011067 -0.000057090 -0.000054538 69 6 -0.000059647 0.000121462 0.000084151 70 1 0.000023893 0.000001449 -0.000026155 71 1 0.000020280 0.000003816 0.000001738 72 1 -0.000000720 0.000011181 0.000016273 73 1 0.000024120 -0.000000538 -0.000006690 74 1 0.000012596 -0.000001976 0.000001448 75 8 -0.000009398 0.000055374 0.000090253 76 8 0.000028131 -0.000002809 0.000003665 77 1 -0.000016544 0.000009490 0.000015039 78 8 -0.000007820 -0.000024192 0.000014104 79 1 0.000005251 0.000010106 -0.000030286 80 8 0.000030730 0.000047667 0.000039733 81 1 -0.000072798 -0.000018839 0.000001594 82 6 0.000036162 0.000104620 -0.000168015 83 8 -0.000054574 -0.000049836 0.000088214 84 8 0.000032019 -0.000062559 0.000014709 85 6 -0.000043481 -0.000035143 0.000006448 86 1 -0.000005814 0.000009342 -0.000001522 87 1 -0.000007516 0.000017293 0.000012281 88 1 -0.000011805 -0.000000267 0.000015658 89 6 0.000073338 -0.000034493 -0.000132383 90 1 -0.000021649 0.000021795 0.000038412 91 1 -0.000036283 0.000001087 0.000034003 92 1 -0.000014700 -0.000019795 0.000027612 93 19 -0.000680588 0.000188856 0.000281329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723271 RMS 0.000126956 Leave Link 716 at Thu Oct 23 07:05:47 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115717 RMS 0.000107395 Search for a local minimum. Step number 53 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10740D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= -1.06D-05 DEPred=-7.13D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 7.1973D-01 1.3306D-01 Trust test= 1.49D+00 RLast= 4.44D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 0 1 ITU= 0 0 0 1 1 0 1 -1 1 0 1 0 1 1 0 -1 1 1 1 1 ITU= 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00097 0.00185 0.00348 0.00435 0.00479 Eigenvalues --- 0.00514 0.00542 0.00579 0.00655 0.00747 Eigenvalues --- 0.00830 0.00845 0.01073 0.01129 0.01317 Eigenvalues --- 0.01361 0.01381 0.01405 0.01456 0.01515 Eigenvalues --- 0.01543 0.01564 0.01575 0.01611 0.01621 Eigenvalues --- 0.01691 0.01702 0.01725 0.01762 0.01937 Eigenvalues --- 0.01974 0.02028 0.02137 0.02169 0.02313 Eigenvalues --- 0.02352 0.02466 0.02506 0.02574 0.02867 Eigenvalues --- 0.02941 0.03012 0.03174 0.03305 0.03428 Eigenvalues --- 0.03638 0.03740 0.03947 0.04142 0.04355 Eigenvalues --- 0.04368 0.04546 0.04557 0.04612 0.04677 Eigenvalues --- 0.04757 0.04808 0.04863 0.04886 0.04959 Eigenvalues --- 0.05055 0.05171 0.05232 0.05316 0.05347 Eigenvalues --- 0.05399 0.05463 0.05490 0.05521 0.05668 Eigenvalues --- 0.05811 0.05943 0.05998 0.06116 0.06382 Eigenvalues --- 0.06539 0.06598 0.06693 0.06759 0.06785 Eigenvalues --- 0.06887 0.07008 0.07070 0.07122 0.07179 Eigenvalues --- 0.07187 0.07412 0.07570 0.07642 0.07764 Eigenvalues --- 0.07829 0.07841 0.08145 0.08644 0.08863 Eigenvalues --- 0.09164 0.09245 0.09447 0.10125 0.10208 Eigenvalues --- 0.10285 0.10313 0.10390 0.10487 0.10637 Eigenvalues --- 0.10768 0.10822 0.10865 0.10951 0.11257 Eigenvalues --- 0.11726 0.11821 0.12535 0.12808 0.13181 Eigenvalues --- 0.13941 0.14634 0.15025 0.15576 0.15778 Eigenvalues --- 0.15896 0.15940 0.15957 0.15980 0.15991 Eigenvalues --- 0.15994 0.15997 0.15999 0.16003 0.16005 Eigenvalues --- 0.16007 0.16012 0.16019 0.16028 0.16042 Eigenvalues --- 0.16085 0.16098 0.16121 0.16280 0.16304 Eigenvalues --- 0.16811 0.17053 0.17495 0.17703 0.17909 Eigenvalues --- 0.18136 0.18570 0.18792 0.19332 0.19742 Eigenvalues --- 0.19846 0.20366 0.20424 0.20567 0.21205 Eigenvalues --- 0.21460 0.22004 0.22293 0.22401 0.23531 Eigenvalues --- 0.23963 0.24499 0.24552 0.24871 0.24946 Eigenvalues --- 0.25091 0.25347 0.25522 0.25596 0.25819 Eigenvalues --- 0.26007 0.26092 0.26236 0.26361 0.26562 Eigenvalues --- 0.26843 0.27050 0.27404 0.27528 0.27775 Eigenvalues --- 0.28407 0.28694 0.29034 0.29394 0.29923 Eigenvalues --- 0.30380 0.30748 0.31163 0.31279 0.31344 Eigenvalues --- 0.31408 0.31509 0.31623 0.31651 0.31714 Eigenvalues --- 0.31753 0.31801 0.31821 0.31888 0.31939 Eigenvalues --- 0.31954 0.31975 0.32121 0.32151 0.32210 Eigenvalues --- 0.32742 0.33548 0.34015 0.34022 0.34037 Eigenvalues --- 0.34065 0.34140 0.34188 0.34230 0.34238 Eigenvalues --- 0.34256 0.34289 0.34333 0.34384 0.34411 Eigenvalues --- 0.35643 0.36698 0.38063 0.38526 0.39115 Eigenvalues --- 0.39642 0.40306 0.40504 0.41203 0.41831 Eigenvalues --- 0.42157 0.42388 0.42622 0.43145 0.43176 Eigenvalues --- 0.43514 0.43715 0.43982 0.44072 0.44311 Eigenvalues --- 0.44569 0.44801 0.45725 0.45762 0.46046 Eigenvalues --- 0.46180 0.46347 0.48436 0.49053 0.50022 Eigenvalues --- 0.51743 0.52665 0.54172 0.54679 0.55361 Eigenvalues --- 0.56376 0.57200 0.57601 0.57722 0.57800 Eigenvalues --- 0.58103 0.58218 0.58286 0.59399 0.63167 Eigenvalues --- 0.73044 0.75790 0.76714 0.94321 0.96404 Eigenvalues --- 0.97445 1.16420 2.17419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-6.34667671D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.63D-06 SmlDif= 1.00D-05 RMS Error= 0.1974162599D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.39806 0.21852 -0.58463 -0.56016 0.52822 Iteration 1 RMS(Cart)= 0.00700045 RMS(Int)= 0.00000960 Iteration 2 RMS(Cart)= 0.00012547 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 ITry= 1 IFail=0 DXMaxC= 3.16D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53570 -0.00012 0.00014 0.00002 0.00016 2.53586 R2 2.59025 0.00023 0.00016 0.00023 0.00040 2.59065 R3 2.82299 0.00013 -0.00017 0.00001 -0.00015 2.82283 R4 7.14826 -0.00012 0.00031 -0.00005 0.00026 7.14852 R5 2.88799 -0.00003 0.00006 0.00024 0.00030 2.88829 R6 2.07063 -0.00002 -0.00003 0.00000 -0.00003 2.07060 R7 2.74831 0.00040 0.00076 0.00052 0.00128 2.74959 R8 2.62638 0.00007 -0.00047 -0.00029 -0.00076 2.62562 R9 2.91759 -0.00014 0.00001 -0.00013 -0.00012 2.91747 R10 2.06544 0.00000 -0.00005 -0.00003 -0.00008 2.06536 R11 2.68089 0.00006 -0.00046 0.00004 -0.00042 2.68048 R12 2.85329 -0.00006 -0.00027 0.00001 -0.00026 2.85303 R13 2.07714 0.00001 0.00000 0.00003 0.00004 2.07718 R14 2.69791 -0.00015 0.00025 -0.00011 0.00014 2.69804 R15 2.04920 0.00000 0.00004 0.00002 0.00006 2.04926 R16 2.70035 0.00000 -0.00014 0.00012 -0.00003 2.70033 R17 1.83864 -0.00005 -0.00001 0.00001 -0.00001 1.83863 R18 1.83394 -0.00002 0.00005 -0.00001 0.00005 1.83398 R19 2.51430 0.00002 0.00011 -0.00007 0.00005 2.51434 R20 2.30866 0.00028 0.00018 -0.00011 0.00008 2.30874 R21 6.88268 -0.00023 0.00042 -0.00056 -0.00014 6.88255 R22 2.73334 0.00007 -0.00002 0.00004 0.00002 2.73336 R23 5.29033 -0.00040 0.00023 -0.00034 -0.00012 5.29021 R24 2.05746 -0.00001 -0.00001 0.00000 -0.00002 2.05744 R25 2.06362 -0.00001 0.00001 0.00000 0.00001 2.06363 R26 2.06398 -0.00001 0.00001 0.00000 0.00000 2.06398 R27 2.92145 -0.00021 0.00008 -0.00016 -0.00008 2.92137 R28 2.06792 0.00002 -0.00010 0.00002 -0.00008 2.06784 R29 2.69800 0.00034 0.00080 0.00026 0.00105 2.69905 R30 2.87645 0.00000 -0.00015 -0.00002 -0.00017 2.87628 R31 2.91019 0.00007 0.00010 0.00015 0.00025 2.91044 R32 2.07120 0.00000 -0.00013 -0.00002 -0.00015 2.07105 R33 2.69323 0.00018 -0.00037 -0.00012 -0.00049 2.69274 R34 2.68985 0.00010 0.00087 0.00015 0.00102 2.69087 R35 2.94794 -0.00011 0.00000 0.00012 0.00012 2.94806 R36 2.07961 0.00000 -0.00013 -0.00003 -0.00017 2.07944 R37 2.67043 0.00027 0.00019 0.00028 0.00047 2.67090 R38 2.91484 -0.00001 0.00021 0.00013 0.00034 2.91518 R39 2.07610 0.00000 -0.00004 0.00002 -0.00002 2.07608 R40 2.67276 -0.00010 -0.00021 -0.00016 -0.00037 2.67238 R41 2.05961 0.00002 0.00004 -0.00005 -0.00001 2.05960 R42 2.71613 0.00014 0.00005 0.00011 0.00016 2.71629 R43 1.85838 0.00006 -0.00004 -0.00005 -0.00009 1.85829 R44 1.83305 -0.00002 0.00004 0.00000 0.00004 1.83309 R45 2.50824 -0.00014 0.00003 0.00005 0.00008 2.50832 R46 2.30682 0.00015 -0.00007 -0.00002 -0.00009 2.30673 R47 2.73475 -0.00001 -0.00004 -0.00006 -0.00010 2.73464 R48 2.91507 0.00021 0.00002 -0.00002 0.00000 2.91507 R49 2.06881 0.00002 -0.00023 0.00007 -0.00017 2.06864 R50 2.69501 -0.00004 0.00027 -0.00005 0.00022 2.69523 R51 2.89808 -0.00014 -0.00030 -0.00014 -0.00044 2.89764 R52 2.91207 -0.00004 -0.00028 -0.00004 -0.00032 2.91175 R53 2.06146 -0.00002 0.00006 0.00004 0.00010 2.06156 R54 2.71708 -0.00002 -0.00016 -0.00023 -0.00039 2.71668 R55 2.65235 -0.00007 0.00009 0.00001 0.00010 2.65245 R56 2.89672 -0.00013 0.00021 -0.00015 0.00006 2.89679 R57 2.07234 0.00001 0.00003 0.00000 0.00002 2.07237 R58 2.68488 -0.00011 -0.00011 -0.00009 -0.00020 2.68468 R59 2.95410 -0.00009 0.00113 -0.00018 0.00094 2.95505 R60 2.06467 0.00002 0.00003 0.00003 0.00006 2.06473 R61 2.70259 0.00022 -0.00059 0.00009 -0.00050 2.70209 R62 2.05384 -0.00002 -0.00009 0.00009 0.00000 2.05384 R63 2.72571 0.00000 -0.00040 -0.00017 -0.00056 2.72514 R64 1.83889 -0.00003 -0.00001 -0.00002 -0.00004 1.83885 R65 1.83770 0.00008 0.00014 0.00009 0.00023 1.83793 R66 2.50595 -0.00009 0.00040 0.00001 0.00041 2.50636 R67 2.31223 -0.00012 -0.00010 -0.00001 -0.00011 2.31212 R68 2.74235 0.00011 0.00053 0.00010 0.00062 2.74298 R69 2.05876 0.00003 -0.00002 0.00000 -0.00003 2.05873 R70 2.05898 -0.00003 -0.00003 -0.00002 -0.00005 2.05894 R71 2.06028 -0.00001 -0.00001 0.00000 -0.00002 2.06027 R72 2.89331 0.00006 0.00001 -0.00006 -0.00005 2.89326 R73 2.08185 0.00000 -0.00008 0.00000 -0.00008 2.08176 R74 2.70020 -0.00001 0.00012 0.00004 0.00016 2.70036 R75 2.90291 0.00003 -0.00014 -0.00003 -0.00017 2.90275 R76 2.90915 0.00004 0.00003 0.00010 0.00013 2.90927 R77 2.06804 0.00000 0.00002 0.00001 0.00004 2.06808 R78 2.69199 -0.00008 -0.00007 -0.00013 -0.00020 2.69179 R79 2.66970 0.00002 0.00003 0.00003 0.00006 2.66976 R80 2.91855 0.00000 -0.00001 -0.00005 -0.00006 2.91848 R81 2.06838 -0.00002 -0.00003 0.00002 -0.00001 2.06837 R82 2.66212 -0.00002 0.00003 -0.00002 0.00001 2.66213 R83 2.90657 0.00000 0.00013 -0.00013 0.00000 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0.00003 0.00351 0.00119 0.00470 1.78558 D175 1.84042 -0.00007 0.00417 0.00162 0.00580 1.84622 D176 -2.39943 0.00003 0.00449 0.00123 0.00572 -2.39371 D177 -0.29361 0.00002 0.00449 0.00141 0.00591 -0.28771 D178 -0.20186 -0.00008 0.00379 0.00096 0.00475 -0.19711 D179 1.84148 0.00002 0.00411 0.00057 0.00467 1.84615 D180 -2.33589 0.00002 0.00411 0.00075 0.00486 -2.33104 D181 1.63344 0.00011 0.00408 0.00413 0.00820 1.64164 D182 -0.54214 0.00009 0.00328 0.00479 0.00808 -0.53406 D183 -2.61965 0.00015 0.00350 0.00465 0.00815 -2.61150 D184 2.16858 -0.00002 0.00151 0.00022 0.00174 2.17032 D185 -2.02246 0.00000 0.00150 0.00008 0.00158 -2.02089 D186 0.06534 0.00003 0.00160 0.00022 0.00182 0.06716 D187 -0.14537 0.00005 0.00116 0.00122 0.00238 -0.14299 D188 2.99384 0.00009 -0.00167 0.00089 -0.00079 2.99305 D189 -0.87356 -0.00002 -0.00013 0.00008 -0.00005 -0.87361 D190 1.27503 -0.00002 -0.00019 0.00010 -0.00010 1.27494 D191 -2.94031 -0.00002 -0.00029 0.00005 -0.00024 -2.94055 D192 -3.13177 0.00003 0.00033 -0.00027 0.00006 -3.13171 D193 1.08780 -0.00001 -0.00013 -0.00002 -0.00015 1.08765 D194 -1.03342 -0.00001 0.00024 -0.00013 0.00011 -1.03331 D195 1.06056 0.00005 0.00033 -0.00031 0.00002 1.06058 D196 -1.00305 0.00000 -0.00013 -0.00006 -0.00019 -1.00325 D197 -3.12427 0.00001 0.00024 -0.00017 0.00007 -3.12421 D198 -1.06294 0.00004 0.00072 -0.00022 0.00049 -1.06245 D199 -3.12656 -0.00001 0.00026 0.00002 0.00028 -3.12628 D200 1.03541 0.00000 0.00063 -0.00009 0.00054 1.03595 D201 1.05723 0.00000 0.00006 -0.00010 -0.00003 1.05720 D202 -1.01350 -0.00001 -0.00006 -0.00017 -0.00023 -1.01372 D203 -3.07628 0.00002 -0.00033 -0.00018 -0.00051 -3.07679 D204 3.02430 0.00001 -0.00400 -0.00025 -0.00425 3.02004 D205 -0.15396 -0.00004 -0.00341 -0.00157 -0.00497 -0.15893 D206 -1.19342 0.00004 -0.00367 -0.00021 -0.00388 -1.19730 D207 1.91151 -0.00001 -0.00307 -0.00153 -0.00461 1.90690 D208 0.88661 0.00002 -0.00360 -0.00023 -0.00383 0.88278 D209 -2.29164 -0.00004 -0.00300 -0.00155 -0.00455 -2.29619 D210 2.95702 0.00000 -0.00028 0.00029 0.00001 2.95703 D211 0.89651 0.00000 -0.00044 0.00032 -0.00013 0.89639 D212 -1.12169 0.00000 -0.00056 0.00038 -0.00018 -1.12186 D213 0.92826 0.00000 -0.00026 0.00020 -0.00006 0.92820 D214 -1.13224 0.00000 -0.00043 0.00022 -0.00020 -1.13245 D215 3.13274 0.00000 -0.00054 0.00028 -0.00026 3.13249 D216 -1.21574 -0.00001 -0.00048 0.00043 -0.00005 -1.21579 D217 3.00694 -0.00001 -0.00064 0.00045 -0.00019 3.00675 D218 0.98874 -0.00001 -0.00076 0.00051 -0.00024 0.98850 D219 -1.02583 -0.00001 0.00006 0.00006 0.00012 -1.02571 D220 -3.11557 -0.00002 0.00004 -0.00005 -0.00001 -3.11557 D221 1.06234 -0.00001 0.00010 -0.00010 0.00000 1.06234 D222 -2.80035 0.00002 -0.00142 -0.00053 -0.00195 -2.80230 D223 -0.69875 0.00001 -0.00157 -0.00041 -0.00197 -0.70073 D224 1.33764 0.00000 -0.00162 -0.00038 -0.00200 1.33564 D225 -0.88546 0.00003 0.00005 -0.00023 -0.00018 -0.88564 D226 1.18667 0.00001 -0.00014 -0.00018 -0.00031 1.18635 D227 -3.04850 -0.00002 -0.00029 -0.00001 -0.00030 -3.04880 D228 1.16883 0.00002 0.00017 -0.00027 -0.00010 1.16873 D229 -3.04223 0.00001 -0.00002 -0.00021 -0.00023 -3.04246 D230 -0.99421 -0.00003 -0.00018 -0.00004 -0.00021 -0.99443 D231 -3.06039 0.00003 0.00031 -0.00032 -0.00001 -3.06040 D232 -0.98827 0.00001 0.00012 -0.00026 -0.00014 -0.98841 D233 1.05975 -0.00002 -0.00004 -0.00009 -0.00012 1.05963 D234 -0.92895 0.00001 0.00097 0.00052 0.00149 -0.92746 D235 1.24651 0.00002 0.00064 0.00058 0.00122 1.24772 D236 -2.96257 0.00002 0.00084 0.00056 0.00139 -2.96117 D237 -1.14671 0.00003 0.00046 0.00044 0.00090 -1.14582 D238 0.92908 -0.00001 0.00026 0.00017 0.00043 0.92951 D239 3.05194 -0.00001 0.00012 0.00022 0.00034 3.05228 D240 3.06281 0.00004 0.00073 0.00035 0.00109 3.06390 D241 -1.14458 0.00000 0.00053 0.00009 0.00062 -1.14396 D242 0.97828 0.00000 0.00039 0.00014 0.00053 0.97881 D243 1.03438 0.00004 0.00093 0.00024 0.00117 1.03555 D244 3.11017 -0.00001 0.00073 -0.00002 0.00071 3.11088 D245 -1.05016 -0.00001 0.00059 0.00003 0.00062 -1.04954 D246 1.36746 0.00002 0.00058 -0.00027 0.00031 1.36776 D247 -0.78633 0.00002 0.00015 0.00000 0.00015 -0.78619 D248 -2.84107 0.00000 0.00034 -0.00009 0.00025 -2.84082 D249 0.08964 -0.00002 0.00118 -0.00017 0.00101 0.09065 D250 -3.01607 0.00003 0.00061 0.00112 0.00173 -3.01434 D251 2.77431 0.00001 -0.00193 -0.00044 -0.00237 2.77194 D252 -1.43323 0.00003 -0.00195 -0.00043 -0.00238 -1.43562 D253 0.70761 0.00000 -0.00206 -0.00048 -0.00254 0.70508 Item Value Threshold Converged? Maximum Force 0.001116 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.031647 0.001800 NO RMS Displacement 0.006965 0.001200 NO Predicted change in Energy=-9.566459D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:05:47 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.435606 1.150827 0.888303 2 6 0 -5.481146 -0.718452 -0.266210 3 6 0 -6.505085 -0.476406 -1.374822 4 6 0 -7.851310 -0.136337 -0.699894 5 6 0 -7.656739 0.871967 0.406829 6 1 0 -6.653750 -1.385109 -1.963616 7 1 0 -8.502536 0.291310 -1.475301 8 1 0 -8.513538 1.397565 0.813782 9 1 0 -5.879450 -1.447552 0.448185 10 8 0 -5.292831 0.536849 0.445017 11 8 0 -4.179251 -1.065096 -0.605909 12 8 0 -6.081372 0.547830 -2.259924 13 1 0 -5.663080 1.250242 -1.732380 14 8 0 -8.369150 -1.378142 -0.222180 15 1 0 -9.228150 -1.220850 0.201205 16 6 0 -6.103296 2.211748 1.885997 17 8 0 -7.182852 2.742691 2.454309 18 8 0 -4.954973 2.552668 2.126320 19 6 0 -6.948364 3.804509 3.408103 20 1 0 -7.937472 4.099240 3.754775 21 1 0 -6.339879 3.435942 4.236612 22 1 0 -6.441261 4.640809 2.921917 23 6 0 -2.584561 -0.464901 -2.286992 24 6 0 -1.388604 -1.561912 -0.494957 25 6 0 -1.653192 -2.810929 -1.356342 26 6 0 -3.130128 -2.843504 -1.857677 27 6 0 -3.736807 -1.426346 -1.915733 28 1 0 -2.045109 -0.872386 -3.147418 29 1 0 -1.497085 -3.684729 -0.705979 30 1 0 -3.076994 -3.224427 -2.886768 31 1 0 -4.543648 -1.375565 -2.646693 32 1 0 -1.993918 -1.637408 0.415539 33 8 0 -1.715641 -0.344764 -1.159819 34 8 0 -0.046134 -1.495901 -0.024802 35 8 0 -0.816146 -2.852774 -2.494430 36 1 0 0.096048 -3.062742 -2.193061 37 8 0 -3.987631 -3.626984 -1.051011 38 1 0 -3.812678 -4.561989 -1.241049 39 6 0 -3.098370 0.923034 -2.642390 40 8 0 -3.344373 0.990491 -3.944993 41 8 0 -3.291339 1.828191 -1.846473 42 6 0 1.707648 0.029634 0.476183 43 6 0 3.767847 -1.161683 0.092900 44 6 0 3.342593 -1.066151 -1.385000 45 6 0 1.880589 -1.486940 -1.572897 46 6 0 0.922237 -0.648446 -0.665269 47 1 0 2.184387 0.931498 0.079093 48 1 0 3.989411 -1.743479 -1.955521 49 1 0 1.622622 -1.322034 -2.621732 50 1 0 0.418348 0.118174 -1.248038 51 1 0 4.075398 -2.178407 0.341532 52 8 0 2.692140 -0.860752 0.997893 53 8 0 4.831353 -0.264902 0.279648 54 8 0 3.436281 0.266129 -1.869314 55 1 0 4.317747 0.586830 -1.610379 56 8 0 1.728656 -2.890001 -1.342879 57 1 0 1.470920 -3.004790 -0.412112 58 6 0 0.700336 0.507695 1.528793 59 8 0 0.617167 0.050759 2.771127 60 8 0 -0.086099 1.376529 1.177157 61 6 0 1.326335 -1.082563 3.336438 62 1 0 1.220662 -1.957177 2.695539 63 1 0 2.378096 -0.844309 3.491800 64 1 0 0.830874 -1.249739 4.293103 65 6 0 7.217693 -0.588208 0.517484 66 6 0 7.543018 1.714411 1.038226 67 6 0 6.226201 1.800739 1.831112 68 6 0 5.826439 0.408870 2.367809 69 6 0 5.860456 -0.620316 1.225287 70 1 0 7.987106 -0.872006 1.253033 71 1 0 5.445513 2.140635 1.143362 72 1 0 6.549937 0.105477 3.133490 73 1 0 5.666513 -1.622224 1.620538 74 1 0 7.729812 2.650716 0.503335 75 8 0 7.490947 0.722244 0.017489 76 8 0 8.561537 1.451339 1.981278 77 1 0 9.419364 1.689076 1.596004 78 8 0 6.321149 2.782649 2.836789 79 1 0 7.117745 2.575775 3.354930 80 8 0 4.562214 0.413750 3.001009 81 1 0 3.897055 0.405814 2.291140 82 6 0 7.275210 -1.591551 -0.644193 83 8 0 8.337878 -1.598209 -1.460690 84 8 0 6.393763 -2.406245 -0.815711 85 6 0 9.509125 -0.786454 -1.266977 86 1 0 10.294999 -1.286752 -1.834256 87 1 0 9.343171 0.219602 -1.654317 88 1 0 9.798352 -0.736453 -0.213519 89 6 0 -3.981279 2.192265 -4.439182 90 1 0 -5.023382 2.205378 -4.112540 91 1 0 -3.454470 3.076238 -4.075919 92 1 0 -3.922465 2.121244 -5.524108 93 19 0 -2.682846 1.615758 0.785943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1041526 0.0227442 0.0206666 Leave Link 202 at Thu Oct 23 07:05:47 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8756.4618826390 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:05:47 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.92D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 766 769 773 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:05:50 2014, MaxMem= 1048576000 cpu: 22.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:05:50 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.000450 0.000395 0.000561 Rot= 1.000000 0.000075 -0.000022 0.000006 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87329910043 Leave Link 401 at Thu Oct 23 07:06:08 2014, MaxMem= 1048576000 cpu: 140.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09374603881 DIIS: error= 1.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09374603881 IErMin= 1 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 1.27D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.905 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=1.64D-03 OVMax= 1.58D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -3496.09397348065 Delta-E= -0.000227441833 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09397348065 IErMin= 2 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 1.27D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-01 0.105D+01 Coeff: -0.518D-01 0.105D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.00D-06 MaxDP=2.93D-04 DE=-2.27D-04 OVMax= 5.48D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.83D-06 CP: 1.00D+00 1.05D+00 E= -3496.09397325467 Delta-E= 0.000000225982 Rises=F Damp=F DIIS: error= 3.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09397348065 IErMin= 2 ErrMin= 2.07D-05 ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-06 BMatP= 2.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-01 0.630D+00 0.415D+00 Coeff: -0.448D-01 0.630D+00 0.415D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=2.00D-04 DE= 2.26D-07 OVMax= 4.67D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 1.07D+00 5.05D-01 E= -3496.09397675338 Delta-E= -0.000003498715 Rises=F Damp=F DIIS: error= 6.66D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09397675338 IErMin= 4 ErrMin= 6.66D-06 ErrMax= 6.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 2.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.196D+00 0.206D+00 0.615D+00 Coeff: -0.160D-01 0.196D+00 0.206D+00 0.615D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=6.10D-07 MaxDP=5.83D-05 DE=-3.50D-06 OVMax= 1.51D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.93D-07 CP: 1.00D+00 1.08D+00 5.24D-01 7.12D-01 E= -3496.09397687098 Delta-E= -0.000000117598 Rises=F Damp=F DIIS: error= 3.59D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09397687098 IErMin= 5 ErrMin= 3.59D-06 ErrMax= 3.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-08 BMatP= 2.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-02 0.657D-01 0.920D-01 0.394D+00 0.454D+00 Coeff: -0.579D-02 0.657D-01 0.920D-01 0.394D+00 0.454D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=2.61D-05 DE=-1.18D-07 OVMax= 5.02D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 1.08D+00 5.33D-01 7.83D-01 6.16D-01 E= -3496.09397691115 Delta-E= -0.000000040176 Rises=F Damp=F DIIS: error= 9.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09397691115 IErMin= 6 ErrMin= 9.69D-07 ErrMax= 9.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 5.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.935D-03 0.819D-02 0.218D-01 0.127D+00 0.240D+00 0.604D+00 Coeff: -0.935D-03 0.819D-02 0.218D-01 0.127D+00 0.240D+00 0.604D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=7.42D-08 MaxDP=8.01D-06 DE=-4.02D-08 OVMax= 1.05D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.78D-08 CP: 1.00D+00 1.08D+00 5.37D-01 7.96D-01 6.45D-01 CP: 6.77D-01 E= -3496.09397691367 Delta-E= -0.000000002512 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09397691367 IErMin= 7 ErrMin= 2.59D-07 ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-10 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.299D-02 0.242D-02 0.299D-01 0.894D-01 0.349D+00 Coeff-Com: 0.532D+00 Coeff: 0.101D-03-0.299D-02 0.242D-02 0.299D-01 0.894D-01 0.349D+00 Coeff: 0.532D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.70D-08 MaxDP=2.35D-06 DE=-2.51D-09 OVMax= 6.76D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.68D-08 CP: 1.00D+00 1.08D+00 5.37D-01 7.96D-01 6.60D-01 CP: 7.24D-01 6.12D-01 E= -3496.09397691359 Delta-E= 0.000000000076 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -3496.09397691367 IErMin= 8 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-11 BMatP= 4.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-03-0.270D-02-0.739D-03 0.497D-02 0.296D-01 0.148D+00 Coeff-Com: 0.318D+00 0.503D+00 Coeff: 0.154D-03-0.270D-02-0.739D-03 0.497D-02 0.296D-01 0.148D+00 Coeff: 0.318D+00 0.503D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.11D-06 DE= 7.64D-11 OVMax= 3.60D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.64D-09 CP: 1.00D+00 1.08D+00 5.37D-01 7.97D-01 6.60D-01 CP: 7.36D-01 6.59D-01 5.88D-01 E= -3496.09397691365 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 5.32D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -3496.09397691367 IErMin= 9 ErrMin= 5.32D-08 ErrMax= 5.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-12 BMatP= 5.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.794D-04-0.125D-02-0.806D-03-0.136D-02 0.516D-02 0.404D-01 Coeff-Com: 0.121D+00 0.318D+00 0.518D+00 Coeff: 0.794D-04-0.125D-02-0.806D-03-0.136D-02 0.516D-02 0.404D-01 Coeff: 0.121D+00 0.318D+00 0.518D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=3.59D-09 MaxDP=3.56D-07 DE=-5.82D-11 OVMax= 1.26D-06 SCF Done: E(RB3LYP) = -3496.09397691 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0075 KE= 3.470107015478D+03 PE=-2.568647509163D+04 EE= 9.963812216598D+03 Leave Link 502 at Thu Oct 23 07:09:44 2014, MaxMem= 1048576000 cpu: 1719.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:09:44 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:09:44 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:10:57 2014, MaxMem= 1048576000 cpu: 575.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.72425163D+00 9.18277703D-01 3.26930835D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226256 -0.000218297 -0.000261010 2 6 0.000022250 0.000269898 0.000012750 3 6 -0.000137322 -0.000242877 0.000189707 4 6 0.000035092 -0.000237027 -0.000011174 5 6 0.000005263 0.000114005 0.000141117 6 1 0.000101391 -0.000021992 -0.000015059 7 1 -0.000018696 -0.000019622 -0.000016652 8 1 0.000023159 0.000028857 0.000005721 9 1 0.000072141 -0.000015630 0.000003838 10 8 0.000013454 0.000289024 0.000029760 11 8 -0.000003934 -0.000513736 0.000037986 12 8 0.000071414 0.000218947 -0.000095221 13 1 0.000010453 -0.000043087 0.000004873 14 8 0.000026139 0.000166546 -0.000117925 15 1 0.000061220 0.000005155 0.000027825 16 6 0.000227652 0.000087761 0.000261817 17 8 -0.000166381 -0.000081243 -0.000277051 18 8 0.000600491 -0.000138998 -0.000185987 19 6 0.000031614 0.000027709 0.000083034 20 1 0.000002391 0.000001500 -0.000004948 21 1 -0.000002716 0.000003785 -0.000014940 22 1 -0.000003736 -0.000012804 -0.000005202 23 6 -0.000515724 -0.000294692 0.000241403 24 6 0.000002290 -0.000138004 0.000148162 25 6 -0.000165122 -0.000084023 -0.000083477 26 6 0.000036139 -0.000091578 0.000166197 27 6 0.000195465 0.000357570 -0.000159095 28 1 0.000026719 0.000002194 -0.000050267 29 1 0.000005721 0.000003903 0.000049768 30 1 -0.000031878 0.000044347 -0.000032316 31 1 0.000018023 -0.000018966 -0.000002053 32 1 0.000004050 -0.000022369 0.000054657 33 8 0.000066339 0.000217212 -0.000224752 34 8 -0.000264297 0.000000739 -0.000036748 35 8 0.000070134 0.000051554 0.000017257 36 1 0.000103462 -0.000022643 -0.000132086 37 8 0.000036846 0.000028057 -0.000035340 38 1 -0.000010732 0.000022714 0.000019415 39 6 0.000517746 0.000021581 -0.000395253 40 8 -0.000104266 0.000032723 0.000169863 41 8 -0.000284248 -0.000024208 0.000175082 42 6 0.000255210 -0.000029084 0.000155009 43 6 0.000190117 -0.000005976 -0.000135936 44 6 -0.000065580 -0.000069050 -0.000004761 45 6 -0.000039240 0.000452567 -0.000071991 46 6 0.000201404 0.000005691 -0.000099387 47 1 -0.000041528 0.000048841 -0.000031502 48 1 -0.000001230 -0.000021599 0.000004781 49 1 -0.000109606 -0.000014475 0.000014185 50 1 0.000049582 0.000027511 0.000028139 51 1 -0.000046934 0.000037902 0.000020852 52 8 -0.000202542 0.000051852 0.000057321 53 8 -0.000167148 -0.000140524 -0.000060113 54 8 -0.000014097 -0.000027106 0.000018375 55 1 -0.000021833 0.000014731 0.000017633 56 8 0.000208901 -0.000431414 0.000103715 57 1 -0.000171593 0.000108395 0.000003166 58 6 -0.000126555 -0.000126783 0.000044883 59 8 -0.000030427 -0.000057346 -0.000155116 60 8 0.000119903 0.000087607 0.000055265 61 6 0.000108927 0.000085281 0.000044041 62 1 -0.000035263 0.000004140 -0.000023164 63 1 -0.000024019 -0.000003030 0.000007733 64 1 0.000015344 0.000006997 0.000004320 65 6 0.000029398 0.000052174 -0.000063101 66 6 -0.000020519 -0.000052819 -0.000110171 67 6 -0.000029981 0.000051299 0.000061026 68 6 -0.000067163 -0.000088338 -0.000051333 69 6 0.000100446 0.000140232 0.000162058 70 1 0.000046855 -0.000029266 -0.000034324 71 1 0.000017804 -0.000004612 -0.000001543 72 1 -0.000009350 0.000004955 0.000021460 73 1 0.000027387 0.000007160 -0.000035353 74 1 0.000012126 -0.000000140 0.000012915 75 8 -0.000088112 0.000058666 0.000162000 76 8 0.000050403 -0.000009915 -0.000017185 77 1 -0.000025581 0.000023092 0.000030836 78 8 0.000014711 -0.000014072 0.000013534 79 1 -0.000005840 0.000009351 -0.000020393 80 8 0.000036542 0.000066028 0.000015256 81 1 -0.000046738 -0.000009868 -0.000000036 82 6 0.000120135 0.000012441 -0.000061902 83 8 -0.000115997 -0.000102077 0.000064059 84 8 0.000050481 0.000008970 -0.000038082 85 6 0.000042036 0.000010713 -0.000033462 86 1 -0.000017369 -0.000015034 -0.000010194 87 1 0.000012105 -0.000018203 0.000023264 88 1 -0.000007130 -0.000009396 -0.000007414 89 6 0.000041400 -0.000016889 -0.000104690 90 1 -0.000021037 0.000001421 0.000018068 91 1 -0.000008461 -0.000006310 0.000008539 92 1 -0.000015812 -0.000011592 0.000021809 93 19 -0.000626284 0.000182920 0.000293234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626284 RMS 0.000131070 Leave Link 716 at Thu Oct 23 07:10:57 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000543651 RMS 0.000078287 Search for a local minimum. Step number 54 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .78287D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= -1.14D-05 DEPred=-9.57D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.04D-02 DXNew= 7.1973D-01 1.8117D-01 Trust test= 1.19D+00 RLast= 6.04D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 0 ITU= 1 0 0 0 1 1 0 1 -1 1 0 1 0 1 1 0 -1 1 1 1 ITU= 1 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00093 0.00183 0.00336 0.00432 0.00483 Eigenvalues --- 0.00524 0.00556 0.00579 0.00669 0.00748 Eigenvalues --- 0.00795 0.00832 0.01015 0.01105 0.01301 Eigenvalues --- 0.01334 0.01371 0.01405 0.01457 0.01512 Eigenvalues --- 0.01544 0.01562 0.01576 0.01605 0.01617 Eigenvalues --- 0.01690 0.01703 0.01722 0.01753 0.01943 Eigenvalues --- 0.01960 0.02020 0.02146 0.02159 0.02333 Eigenvalues --- 0.02383 0.02471 0.02513 0.02603 0.02871 Eigenvalues --- 0.02941 0.03005 0.03156 0.03331 0.03434 Eigenvalues --- 0.03673 0.03721 0.03937 0.04113 0.04323 Eigenvalues --- 0.04372 0.04536 0.04584 0.04607 0.04675 Eigenvalues --- 0.04753 0.04830 0.04868 0.04933 0.04963 Eigenvalues --- 0.05039 0.05182 0.05232 0.05318 0.05382 Eigenvalues --- 0.05421 0.05461 0.05490 0.05549 0.05667 Eigenvalues --- 0.05809 0.05939 0.06050 0.06111 0.06392 Eigenvalues --- 0.06539 0.06595 0.06678 0.06759 0.06779 Eigenvalues --- 0.06867 0.07001 0.07069 0.07117 0.07179 Eigenvalues --- 0.07198 0.07386 0.07527 0.07633 0.07765 Eigenvalues --- 0.07829 0.07893 0.08176 0.08651 0.08869 Eigenvalues --- 0.09173 0.09263 0.09433 0.10124 0.10207 Eigenvalues --- 0.10285 0.10314 0.10364 0.10484 0.10597 Eigenvalues --- 0.10768 0.10821 0.10861 0.10952 0.11279 Eigenvalues --- 0.11674 0.11840 0.12518 0.12776 0.13173 Eigenvalues --- 0.13936 0.14652 0.15051 0.15535 0.15717 Eigenvalues --- 0.15889 0.15941 0.15958 0.15980 0.15985 Eigenvalues --- 0.15996 0.15999 0.15999 0.16003 0.16005 Eigenvalues --- 0.16005 0.16013 0.16021 0.16023 0.16042 Eigenvalues --- 0.16079 0.16108 0.16122 0.16270 0.16310 Eigenvalues --- 0.16833 0.17059 0.17432 0.17706 0.18003 Eigenvalues --- 0.18130 0.18568 0.18764 0.19219 0.19731 Eigenvalues --- 0.19763 0.20350 0.20430 0.20582 0.21132 Eigenvalues --- 0.21475 0.22029 0.22298 0.22410 0.23514 Eigenvalues --- 0.23993 0.24455 0.24567 0.24864 0.24969 Eigenvalues --- 0.25054 0.25337 0.25511 0.25583 0.25817 Eigenvalues --- 0.26011 0.26101 0.26245 0.26413 0.26563 Eigenvalues --- 0.26855 0.27030 0.27327 0.27498 0.27865 Eigenvalues --- 0.28394 0.28709 0.29051 0.29347 0.29938 Eigenvalues --- 0.30339 0.30934 0.31135 0.31298 0.31327 Eigenvalues --- 0.31405 0.31512 0.31638 0.31660 0.31717 Eigenvalues --- 0.31754 0.31793 0.31815 0.31855 0.31933 Eigenvalues --- 0.31944 0.31976 0.32123 0.32150 0.32209 Eigenvalues --- 0.32603 0.33911 0.34016 0.34023 0.34045 Eigenvalues --- 0.34065 0.34168 0.34210 0.34237 0.34253 Eigenvalues --- 0.34274 0.34315 0.34375 0.34383 0.34584 Eigenvalues --- 0.35219 0.36145 0.38165 0.38465 0.39153 Eigenvalues --- 0.39693 0.40460 0.40956 0.41458 0.41818 Eigenvalues --- 0.42172 0.42423 0.42841 0.43159 0.43246 Eigenvalues --- 0.43621 0.43683 0.44027 0.44218 0.44318 Eigenvalues --- 0.44587 0.45662 0.45718 0.45930 0.46049 Eigenvalues --- 0.46292 0.46364 0.48394 0.49687 0.49989 Eigenvalues --- 0.52079 0.52737 0.54171 0.54310 0.55493 Eigenvalues --- 0.56370 0.56683 0.57623 0.57703 0.57797 Eigenvalues --- 0.58091 0.58207 0.58281 0.58684 0.65595 Eigenvalues --- 0.72964 0.74465 0.77430 0.94220 0.96509 Eigenvalues --- 0.97426 1.12987 2.05392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-4.71107889D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.08D-06 SmlDif= 1.00D-05 RMS Error= 0.1749170095D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.50047 0.00027 -0.69122 -0.30304 0.49352 Iteration 1 RMS(Cart)= 0.00806783 RMS(Int)= 0.00001473 Iteration 2 RMS(Cart)= 0.00008551 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 ITry= 1 IFail=0 DXMaxC= 3.31D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53586 -0.00012 0.00004 0.00003 0.00007 2.53593 R2 2.59065 0.00006 0.00023 0.00012 0.00036 2.59101 R3 2.82283 0.00013 0.00004 -0.00005 -0.00002 2.82282 R4 7.14852 -0.00004 -0.00151 -0.00039 -0.00190 7.14662 R5 2.88829 -0.00009 0.00028 -0.00042 -0.00014 2.88815 R6 2.07060 -0.00001 -0.00006 -0.00004 -0.00010 2.07050 R7 2.74959 0.00021 0.00080 0.00042 0.00122 2.75081 R8 2.62562 -0.00001 -0.00029 -0.00032 -0.00061 2.62501 R9 2.91747 -0.00011 -0.00021 -0.00015 -0.00036 2.91710 R10 2.06536 0.00001 -0.00005 -0.00001 -0.00006 2.06530 R11 2.68048 0.00021 -0.00030 0.00022 -0.00008 2.68040 R12 2.85303 0.00005 -0.00016 0.00011 -0.00005 2.85298 R13 2.07718 0.00002 0.00002 0.00000 0.00002 2.07720 R14 2.69804 -0.00021 0.00001 -0.00009 -0.00008 2.69797 R15 2.04926 0.00000 0.00003 -0.00001 0.00003 2.04928 R16 2.70033 0.00002 -0.00024 0.00017 -0.00007 2.70026 R17 1.83863 -0.00002 -0.00003 0.00004 0.00001 1.83865 R18 1.83398 -0.00004 0.00004 0.00001 0.00005 1.83404 R19 2.51434 0.00000 0.00010 0.00009 0.00019 2.51453 R20 2.30874 0.00023 0.00009 0.00017 0.00027 2.30900 R21 6.88255 -0.00023 -0.00198 -0.00074 -0.00273 6.87982 R22 2.73336 0.00006 0.00010 0.00001 0.00010 2.73346 R23 5.29021 -0.00044 -0.00190 -0.00056 -0.00245 5.28776 R24 2.05744 0.00000 -0.00002 -0.00001 -0.00003 2.05742 R25 2.06363 -0.00001 0.00000 0.00001 0.00001 2.06364 R26 2.06398 -0.00001 0.00000 0.00001 0.00001 2.06399 R27 2.92137 -0.00034 -0.00040 -0.00044 -0.00084 2.92053 R28 2.06784 0.00005 -0.00008 0.00005 -0.00003 2.06781 R29 2.69905 0.00001 0.00091 0.00006 0.00097 2.70002 R30 2.87628 -0.00001 0.00001 0.00000 0.00001 2.87628 R31 2.91044 0.00007 0.00010 0.00024 0.00034 2.91078 R32 2.07105 0.00004 -0.00010 -0.00002 -0.00012 2.07093 R33 2.69274 0.00020 -0.00021 0.00013 -0.00008 2.69266 R34 2.69087 -0.00007 0.00059 0.00017 0.00076 2.69164 R35 2.94806 -0.00011 -0.00011 -0.00003 -0.00014 2.94792 R36 2.07944 0.00003 -0.00012 -0.00001 -0.00014 2.07931 R37 2.67090 0.00020 0.00045 0.00002 0.00047 2.67137 R38 2.91518 -0.00004 0.00040 0.00001 0.00041 2.91560 R39 2.07608 0.00001 -0.00002 0.00000 -0.00002 2.07606 R40 2.67238 -0.00006 -0.00029 -0.00011 -0.00040 2.67198 R41 2.05960 -0.00001 0.00004 -0.00005 -0.00001 2.05959 R42 2.71629 0.00014 0.00009 0.00037 0.00046 2.71676 R43 1.85829 0.00006 -0.00007 0.00003 -0.00004 1.85825 R44 1.83309 -0.00003 0.00004 0.00002 0.00006 1.83315 R45 2.50832 -0.00010 -0.00008 -0.00002 -0.00009 2.50823 R46 2.30673 0.00014 0.00004 -0.00004 0.00000 2.30673 R47 2.73464 0.00000 -0.00007 -0.00003 -0.00009 2.73455 R48 2.91507 0.00015 0.00013 -0.00005 0.00008 2.91515 R49 2.06864 0.00003 -0.00016 -0.00002 -0.00019 2.06845 R50 2.69523 -0.00009 0.00008 -0.00015 -0.00008 2.69515 R51 2.89764 -0.00004 -0.00019 -0.00021 -0.00041 2.89724 R52 2.91175 -0.00004 -0.00022 -0.00011 -0.00033 2.91142 R53 2.06156 -0.00004 0.00004 -0.00014 -0.00010 2.06146 R54 2.71668 0.00009 -0.00004 0.00008 0.00003 2.71672 R55 2.65245 -0.00007 -0.00001 0.00005 0.00004 2.65249 R56 2.89679 -0.00010 -0.00002 -0.00010 -0.00012 2.89667 R57 2.07237 0.00001 0.00002 -0.00001 0.00001 2.07238 R58 2.68468 -0.00002 -0.00017 0.00002 -0.00015 2.68453 R59 2.95505 -0.00014 0.00065 0.00004 0.00069 2.95574 R60 2.06473 0.00001 0.00007 -0.00003 0.00004 2.06477 R61 2.70209 0.00033 -0.00018 0.00033 0.00015 2.70224 R62 2.05384 -0.00002 -0.00007 -0.00003 -0.00010 2.05374 R63 2.72514 0.00012 -0.00039 0.00013 -0.00026 2.72488 R64 1.83885 -0.00001 -0.00001 0.00003 0.00002 1.83886 R65 1.83793 0.00003 0.00023 0.00008 0.00032 1.83825 R66 2.50636 -0.00013 0.00032 -0.00001 0.00031 2.50667 R67 2.31212 -0.00003 -0.00008 0.00004 -0.00004 2.31207 R68 2.74298 -0.00002 0.00057 0.00001 0.00058 2.74356 R69 2.05873 0.00002 -0.00001 0.00000 0.00000 2.05873 R70 2.05894 -0.00002 -0.00007 -0.00002 -0.00009 2.05885 R71 2.06027 0.00000 -0.00001 0.00000 -0.00001 2.06025 R72 2.89326 0.00009 0.00002 0.00022 0.00024 2.89350 R73 2.08176 0.00002 -0.00008 0.00001 -0.00007 2.08170 R74 2.70036 -0.00001 0.00014 -0.00007 0.00007 2.70042 R75 2.90275 0.00013 -0.00003 0.00012 0.00009 2.90283 R76 2.90927 0.00003 0.00010 0.00001 0.00011 2.90939 R77 2.06808 -0.00001 0.00002 -0.00003 0.00000 2.06807 R78 2.69179 -0.00005 -0.00018 -0.00007 -0.00025 2.69154 R79 2.66976 0.00003 0.00010 0.00004 0.00014 2.66990 R80 2.91848 -0.00001 -0.00008 0.00005 -0.00004 2.91844 R81 2.06837 -0.00001 -0.00001 -0.00005 -0.00005 2.06832 R82 2.66213 -0.00001 0.00000 0.00001 0.00001 2.66215 R83 2.90658 0.00000 -0.00006 0.00010 0.00003 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1.08765 0.00001 -0.00052 0.00058 0.00005 1.08770 D194 -1.03331 0.00000 -0.00038 0.00067 0.00029 -1.03302 D195 1.06058 0.00006 -0.00051 0.00117 0.00066 1.06124 D196 -1.00325 0.00003 -0.00055 0.00061 0.00007 -1.00318 D197 -3.12421 0.00002 -0.00040 0.00070 0.00030 -3.12390 D198 -1.06245 -0.00001 -0.00037 0.00112 0.00075 -1.06170 D199 -3.12628 -0.00004 -0.00040 0.00056 0.00016 -3.12612 D200 1.03595 -0.00005 -0.00025 0.00065 0.00040 1.03635 D201 1.05720 -0.00001 0.00008 -0.00013 -0.00005 1.05715 D202 -1.01372 -0.00001 -0.00002 -0.00023 -0.00024 -1.01397 D203 -3.07679 -0.00004 -0.00019 -0.00004 -0.00022 -3.07701 D204 3.02004 0.00003 -0.00202 0.00090 -0.00112 3.01892 D205 -0.15893 0.00001 -0.00180 0.00114 -0.00066 -0.15959 D206 -1.19730 0.00003 -0.00184 0.00104 -0.00080 -1.19810 D207 1.90690 0.00001 -0.00161 0.00128 -0.00034 1.90657 D208 0.88278 0.00008 -0.00168 0.00087 -0.00081 0.88197 D209 -2.29619 0.00006 -0.00146 0.00111 -0.00035 -2.29654 D210 2.95703 -0.00001 -0.00014 -0.00022 -0.00036 2.95667 D211 0.89639 0.00001 -0.00023 -0.00026 -0.00049 0.89590 D212 -1.12186 0.00000 -0.00030 -0.00026 -0.00057 -1.12243 D213 0.92820 -0.00001 -0.00025 -0.00026 -0.00051 0.92769 D214 -1.13245 0.00000 -0.00034 -0.00030 -0.00064 -1.13309 D215 3.13249 0.00000 -0.00041 -0.00030 -0.00072 3.13177 D216 -1.21579 -0.00002 -0.00029 -0.00044 -0.00073 -1.21652 D217 3.00675 -0.00001 -0.00038 -0.00048 -0.00086 3.00589 D218 0.98850 -0.00001 -0.00046 -0.00048 -0.00094 0.98756 D219 -1.02571 -0.00004 0.00029 -0.00021 0.00009 -1.02562 D220 -3.11557 -0.00002 0.00016 -0.00018 -0.00002 -3.11559 D221 1.06234 -0.00002 0.00018 -0.00008 0.00010 1.06244 D222 -2.80230 0.00003 -0.00068 -0.00010 -0.00078 -2.80308 D223 -0.70073 0.00001 -0.00076 -0.00031 -0.00107 -0.70179 D224 1.33564 0.00002 -0.00072 -0.00035 -0.00106 1.33458 D225 -0.88564 0.00003 -0.00038 0.00089 0.00051 -0.88513 D226 1.18635 0.00002 -0.00052 0.00100 0.00048 1.18683 D227 -3.04880 -0.00002 -0.00060 0.00066 0.00006 -3.04874 D228 1.16873 0.00002 -0.00034 0.00089 0.00055 1.16928 D229 -3.04246 0.00000 -0.00047 0.00099 0.00052 -3.04194 D230 -0.99443 -0.00003 -0.00056 0.00065 0.00010 -0.99433 D231 -3.06040 0.00003 -0.00025 0.00098 0.00073 -3.05967 D232 -0.98841 0.00001 -0.00039 0.00109 0.00070 -0.98771 D233 1.05963 -0.00002 -0.00047 0.00075 0.00028 1.05991 D234 -0.92746 0.00000 0.00137 0.00039 0.00175 -0.92571 D235 1.24772 0.00001 0.00113 0.00041 0.00154 1.24927 D236 -2.96117 0.00001 0.00128 0.00047 0.00175 -2.95942 D237 -1.14582 -0.00001 0.00141 -0.00144 -0.00003 -1.14584 D238 0.92951 0.00000 0.00086 -0.00094 -0.00008 0.92943 D239 3.05228 -0.00001 0.00073 -0.00110 -0.00037 3.05191 D240 3.06390 0.00000 0.00160 -0.00144 0.00016 3.06406 D241 -1.14396 0.00001 0.00105 -0.00094 0.00011 -1.14385 D242 0.97881 0.00000 0.00092 -0.00110 -0.00018 0.97863 D243 1.03555 -0.00002 0.00165 -0.00128 0.00037 1.03592 D244 3.11088 -0.00001 0.00109 -0.00078 0.00032 3.11120 D245 -1.04954 -0.00002 0.00096 -0.00093 0.00003 -1.04951 D246 1.36776 0.00001 0.00049 0.00005 0.00055 1.36831 D247 -0.78619 0.00001 0.00035 -0.00027 0.00008 -0.78610 D248 -2.84082 -0.00001 0.00038 -0.00025 0.00013 -2.84069 D249 0.09065 0.00005 0.00114 0.00089 0.00203 0.09268 D250 -3.01434 0.00006 0.00093 0.00065 0.00158 -3.01277 D251 2.77194 0.00001 -0.00077 -0.00016 -0.00092 2.77102 D252 -1.43562 0.00001 -0.00076 -0.00013 -0.00089 -1.43651 D253 0.70508 0.00002 -0.00084 -0.00013 -0.00097 0.70410 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.033099 0.001800 NO RMS Displacement 0.008083 0.001200 NO Predicted change in Energy=-7.518078D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:10:57 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.434033 1.148477 0.889563 2 6 0 -5.479175 -0.721329 -0.262521 3 6 0 -6.505321 -0.483748 -1.369954 4 6 0 -7.850758 -0.144962 -0.693252 5 6 0 -7.655611 0.864990 0.411830 6 1 0 -6.652880 -1.393694 -1.957050 7 1 0 -8.504020 0.280525 -1.468151 8 1 0 -8.513128 1.387199 0.821661 9 1 0 -5.876189 -1.446768 0.456224 10 8 0 -5.290503 0.537923 0.442923 11 8 0 -4.179072 -1.072481 -0.603122 12 8 0 -6.084329 0.539830 -2.257043 13 1 0 -5.671578 1.246010 -1.730151 14 8 0 -8.365814 -1.386713 -0.212515 15 1 0 -9.223358 -1.229769 0.214000 16 6 0 -6.103315 2.209936 1.887201 17 8 0 -7.183883 2.740381 2.454289 18 8 0 -4.955389 2.551829 2.128757 19 6 0 -6.951044 3.801928 3.408872 20 1 0 -7.940696 4.095954 3.754545 21 1 0 -6.343283 3.433281 4.237883 22 1 0 -6.443838 4.638678 2.923561 23 6 0 -2.588549 -0.460790 -2.286550 24 6 0 -1.386953 -1.558329 -0.498715 25 6 0 -1.648649 -2.805993 -1.363260 26 6 0 -3.125954 -2.841652 -1.863070 27 6 0 -3.737066 -1.425930 -1.915183 28 1 0 -2.049160 -0.865895 -3.148119 29 1 0 -1.488576 -3.680997 -0.715608 30 1 0 -3.072608 -3.218108 -2.893783 31 1 0 -4.545222 -1.375628 -2.644712 32 1 0 -1.991280 -1.637949 0.412008 33 8 0 -1.717524 -0.340441 -1.160372 34 8 0 -0.044360 -1.489422 -0.028102 35 8 0 -0.812499 -2.841841 -2.502518 36 1 0 0.099285 -3.056708 -2.203449 37 8 0 -3.980124 -3.630967 -1.058934 38 1 0 -3.801417 -4.564707 -1.251842 39 6 0 -3.104211 0.926836 -2.640482 40 8 0 -3.351726 0.994429 -3.942742 41 8 0 -3.298602 1.831146 -1.843951 42 6 0 1.709019 0.038331 0.468299 43 6 0 3.767463 -1.159811 0.094083 44 6 0 3.345852 -1.068300 -1.384933 45 6 0 1.883299 -1.485785 -1.575380 46 6 0 0.924180 -0.643751 -0.671216 47 1 0 2.187608 0.937634 0.067914 48 1 0 3.992189 -1.749451 -1.951444 49 1 0 1.628234 -1.321255 -2.625005 50 1 0 0.420285 0.120675 -1.256758 51 1 0 4.070792 -2.176628 0.347242 52 8 0 2.691019 -0.851388 0.995699 53 8 0 4.833877 -0.266181 0.279516 54 8 0 3.444371 0.261945 -1.873622 55 1 0 4.326408 0.580958 -1.614513 56 8 0 1.727753 -2.888063 -1.342525 57 1 0 1.454463 -2.997966 -0.415437 58 6 0 0.700433 0.521823 1.516890 59 8 0 0.610656 0.065919 2.759318 60 8 0 -0.082255 1.392353 1.161194 61 6 0 1.316066 -1.067876 3.329151 62 1 0 1.210799 -1.943241 2.689216 63 1 0 2.367650 -0.831114 3.487628 64 1 0 0.817041 -1.232224 4.284445 65 6 0 7.218922 -0.593022 0.521718 66 6 0 7.547485 1.709785 1.039911 67 6 0 6.229871 1.799698 1.831190 68 6 0 5.826637 0.409203 2.368791 69 6 0 5.860493 -0.621553 1.227657 70 1 0 7.986935 -0.877319 1.258484 71 1 0 5.450760 2.140651 1.142221 72 1 0 6.548468 0.105542 3.135917 73 1 0 5.664365 -1.622544 1.624096 74 1 0 7.736654 2.645031 0.504008 75 8 0 7.495127 0.716405 0.020557 76 8 0 8.564309 1.446502 1.984842 77 1 0 9.423149 1.681442 1.600043 78 8 0 6.325916 2.782278 2.836117 79 1 0 7.122393 2.574898 3.354289 80 8 0 4.561619 0.417150 3.000504 81 1 0 3.897008 0.409317 2.290019 82 6 0 7.276036 -1.597936 -0.638682 83 8 0 8.339256 -1.606841 -1.454403 84 8 0 6.393496 -2.411487 -0.810033 85 6 0 9.512213 -0.797929 -1.259447 86 1 0 10.297669 -1.300282 -1.825492 87 1 0 9.349295 0.208440 -1.647311 88 1 0 9.800164 -0.748221 -0.205625 89 6 0 -3.990607 2.195463 -4.436034 90 1 0 -5.033071 2.206066 -4.110283 91 1 0 -3.466279 3.080116 -4.070855 92 1 0 -3.930754 2.126047 -5.520975 93 19 0 -2.683413 1.622111 0.785828 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1042112 0.0227395 0.0206585 Leave Link 202 at Thu Oct 23 07:10:57 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8756.3032468143 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:10:57 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.91D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 754 766 769 774 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:11:00 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:11:00 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.000585 0.001040 -0.000494 Rot= 1.000000 0.000072 -0.000006 0.000002 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87323480973 Leave Link 401 at Thu Oct 23 07:11:18 2014, MaxMem= 1048576000 cpu: 140.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09372971890 DIIS: error= 1.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09372971890 IErMin= 1 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-04 BMatP= 1.44D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=2.85D-03 OVMax= 1.94D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.44D-05 CP: 1.00D+00 E= -3496.09398721857 Delta-E= -0.000257499665 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09398721857 IErMin= 2 ErrMin= 1.98D-05 ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 1.44D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-01 0.105D+01 Coeff: -0.526D-01 0.105D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=5.07D-06 MaxDP=2.99D-04 DE=-2.57D-04 OVMax= 6.67D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.85D-06 CP: 1.00D+00 1.06D+00 E= -3496.09398736312 Delta-E= -0.000000144551 Rises=F Damp=F DIIS: error= 3.42D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.09398736312 IErMin= 2 ErrMin= 1.98D-05 ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-06 BMatP= 2.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-01 0.626D+00 0.419D+00 Coeff: -0.448D-01 0.626D+00 0.419D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=2.19D-04 DE=-1.45D-07 OVMax= 5.52D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 1.08D+00 5.26D-01 E= -3496.09399089389 Delta-E= -0.000003530777 Rises=F Damp=F DIIS: error= 6.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09399089389 IErMin= 4 ErrMin= 6.04D-06 ErrMax= 6.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-07 BMatP= 2.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-01 0.189D+00 0.202D+00 0.625D+00 Coeff: -0.157D-01 0.189D+00 0.202D+00 0.625D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=6.30D-07 MaxDP=7.30D-05 DE=-3.53D-06 OVMax= 2.24D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.05D-07 CP: 1.00D+00 1.08D+00 5.50D-01 7.31D-01 E= -3496.09399101487 Delta-E= -0.000000120979 Rises=F Damp=F DIIS: error= 3.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09399101487 IErMin= 5 ErrMin= 3.16D-06 ErrMax= 3.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-08 BMatP= 1.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-02 0.616D-01 0.878D-01 0.388D+00 0.468D+00 Coeff: -0.560D-02 0.616D-01 0.878D-01 0.388D+00 0.468D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=3.25D-05 DE=-1.21D-07 OVMax= 9.54D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 1.00D+00 1.08D+00 5.56D-01 8.05D-01 6.17D-01 E= -3496.09399105213 Delta-E= -0.000000037255 Rises=F Damp=F DIIS: error= 8.08D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09399105213 IErMin= 6 ErrMin= 8.08D-07 ErrMax= 8.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-09 BMatP= 4.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-03 0.471D-02 0.173D-01 0.117D+00 0.256D+00 0.606D+00 Coeff: -0.695D-03 0.471D-02 0.173D-01 0.117D+00 0.256D+00 0.606D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=8.10D-08 MaxDP=6.61D-06 DE=-3.73D-08 OVMax= 2.02D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.78D-08 CP: 1.00D+00 1.08D+00 5.60D-01 8.16D-01 6.66D-01 CP: 6.60D-01 E= -3496.09399105526 Delta-E= -0.000000003138 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09399105526 IErMin= 7 ErrMin= 2.68D-07 ErrMax= 2.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-10 BMatP= 3.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-03-0.428D-02 0.533D-03 0.261D-01 0.994D-01 0.351D+00 Coeff-Com: 0.527D+00 Coeff: 0.209D-03-0.428D-02 0.533D-03 0.261D-01 0.994D-01 0.351D+00 Coeff: 0.527D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=2.13D-06 DE=-3.14D-09 OVMax= 3.89D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 1.00D+00 1.08D+00 5.60D-01 8.17D-01 6.74D-01 CP: 7.17D-01 6.27D-01 E= -3496.09399105544 Delta-E= -0.000000000175 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09399105544 IErMin= 8 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-11 BMatP= 5.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-03-0.296D-02-0.140D-02 0.346D-02 0.321D-01 0.143D+00 Coeff-Com: 0.311D+00 0.514D+00 Coeff: 0.182D-03-0.296D-02-0.140D-02 0.346D-02 0.321D-01 0.143D+00 Coeff: 0.311D+00 0.514D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=9.31D-09 MaxDP=9.63D-07 DE=-1.75D-10 OVMax= 1.85D-06 SCF Done: E(RB3LYP) = -3496.09399106 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0075 KE= 3.470104525981D+03 PE=-2.568615182945D+04 EE= 9.963650065596D+03 Leave Link 502 at Thu Oct 23 07:14:33 2014, MaxMem= 1048576000 cpu: 1558.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:14:34 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:14:34 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:15:46 2014, MaxMem= 1048576000 cpu: 571.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.74874300D+00 9.17455378D-01 3.29678307D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175127 -0.000232667 -0.000281878 2 6 0.000051827 0.000257415 0.000007838 3 6 -0.000065611 -0.000249691 0.000242295 4 6 0.000017320 -0.000206146 -0.000022367 5 6 -0.000055646 0.000121495 0.000180959 6 1 0.000087375 -0.000019371 -0.000024835 7 1 -0.000049138 -0.000010797 0.000003775 8 1 0.000035366 0.000057214 -0.000006650 9 1 0.000048943 -0.000004285 0.000028202 10 8 0.000001204 0.000148267 0.000026985 11 8 0.000001900 -0.000361793 0.000139352 12 8 -0.000053982 0.000258011 -0.000184408 13 1 0.000049660 -0.000059139 -0.000004323 14 8 0.000015712 0.000160908 -0.000124686 15 1 0.000076715 0.000001742 0.000005042 16 6 0.000363791 0.000198037 0.000320620 17 8 -0.000088559 -0.000115963 -0.000281660 18 8 0.000399485 -0.000209229 -0.000256542 19 6 0.000049773 0.000003498 0.000055363 20 1 -0.000005005 0.000004148 -0.000004893 21 1 -0.000004183 0.000009136 -0.000015844 22 1 -0.000006652 -0.000013857 0.000002732 23 6 -0.000068770 -0.000153335 0.000404688 24 6 0.000132034 -0.000184362 0.000161782 25 6 0.000019383 -0.000001476 -0.000125697 26 6 0.000020030 0.000026174 0.000132794 27 6 0.000023872 0.000200157 -0.000295616 28 1 0.000019219 -0.000026804 -0.000067930 29 1 -0.000040011 -0.000020485 0.000056694 30 1 -0.000025148 0.000037546 -0.000039279 31 1 0.000019318 -0.000023468 0.000026455 32 1 -0.000008592 -0.000024277 0.000056737 33 8 -0.000007678 0.000210978 -0.000302252 34 8 -0.000354819 0.000011105 -0.000045260 35 8 0.000029322 -0.000020127 0.000037821 36 1 0.000067390 0.000029269 -0.000102575 37 8 0.000023495 -0.000043163 0.000009917 38 1 -0.000016870 0.000046269 0.000009955 39 6 0.000204220 -0.000062273 -0.000279929 40 8 -0.000032226 0.000048529 0.000082318 41 8 -0.000171400 -0.000025165 0.000161263 42 6 0.000271661 -0.000139208 0.000129264 43 6 0.000207883 0.000039103 -0.000121500 44 6 -0.000068969 -0.000123209 0.000000659 45 6 -0.000118710 0.000532796 -0.000047997 46 6 0.000288465 -0.000076337 -0.000185910 47 1 -0.000029209 0.000090817 -0.000053256 48 1 -0.000002950 -0.000014357 -0.000004249 49 1 -0.000101080 -0.000027635 -0.000003228 50 1 -0.000006038 0.000053315 0.000002027 51 1 -0.000047397 -0.000005370 0.000032045 52 8 -0.000173155 0.000091540 0.000086751 53 8 -0.000219047 -0.000051290 -0.000035823 54 8 -0.000015508 0.000024127 -0.000007944 55 1 -0.000036735 0.000000540 0.000031827 56 8 0.000132952 -0.000413186 0.000164503 57 1 -0.000107668 0.000090194 -0.000035418 58 6 -0.000179560 -0.000206715 0.000109063 59 8 0.000048031 -0.000082848 -0.000129543 60 8 0.000099874 0.000122231 0.000098763 61 6 -0.000005289 0.000211227 -0.000040377 62 1 -0.000013677 0.000003759 0.000005223 63 1 0.000000276 -0.000015638 0.000006657 64 1 0.000012697 -0.000009207 0.000002470 65 6 -0.000027885 0.000088896 -0.000025846 66 6 -0.000014744 -0.000000533 -0.000054629 67 6 -0.000015660 0.000027314 0.000044451 68 6 -0.000107612 -0.000075461 -0.000031059 69 6 0.000176474 0.000055873 0.000148373 70 1 0.000040375 -0.000025329 -0.000003923 71 1 -0.000005043 -0.000005423 -0.000011588 72 1 0.000011008 -0.000016193 0.000015249 73 1 0.000009389 -0.000017098 -0.000032037 74 1 0.000009239 0.000003059 0.000003591 75 8 -0.000063120 0.000022586 0.000118524 76 8 0.000072332 -0.000038815 -0.000054353 77 1 -0.000046262 0.000022998 0.000040531 78 8 0.000026032 -0.000005982 0.000012777 79 1 -0.000028646 0.000008450 -0.000026892 80 8 0.000005458 0.000054890 -0.000053022 81 1 -0.000008419 -0.000001261 0.000008051 82 6 0.000041324 0.000030946 -0.000047376 83 8 -0.000083466 -0.000127185 0.000055386 84 8 0.000082127 0.000024889 -0.000030131 85 6 0.000051920 0.000049471 -0.000041922 86 1 -0.000021086 -0.000019989 -0.000008882 87 1 0.000007101 -0.000028597 0.000021024 88 1 -0.000004156 -0.000018476 -0.000004102 89 6 -0.000015806 0.000012402 -0.000033027 90 1 -0.000007180 -0.000024621 0.000005007 91 1 0.000018591 -0.000010916 -0.000020275 92 1 -0.000003508 -0.000010112 0.000006711 93 19 -0.000563564 0.000167543 0.000308417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563564 RMS 0.000122481 Leave Link 716 at Thu Oct 23 07:15:46 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000434322 RMS 0.000066303 Search for a local minimum. Step number 55 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .66303D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= -1.41D-05 DEPred=-7.52D-06 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 5.76D-02 DXNew= 7.1973D-01 1.7295D-01 Trust test= 1.88D+00 RLast= 5.76D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 ITU= 0 1 0 0 0 1 1 0 1 -1 1 0 1 0 1 1 0 -1 1 1 ITU= 1 1 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00094 0.00176 0.00339 0.00423 0.00470 Eigenvalues --- 0.00510 0.00537 0.00577 0.00620 0.00696 Eigenvalues --- 0.00754 0.00841 0.00941 0.01105 0.01253 Eigenvalues --- 0.01335 0.01372 0.01406 0.01457 0.01509 Eigenvalues --- 0.01545 0.01561 0.01576 0.01606 0.01620 Eigenvalues --- 0.01683 0.01704 0.01713 0.01752 0.01944 Eigenvalues --- 0.01959 0.02027 0.02157 0.02167 0.02331 Eigenvalues --- 0.02375 0.02474 0.02515 0.02583 0.02885 Eigenvalues --- 0.02943 0.03001 0.03181 0.03306 0.03453 Eigenvalues --- 0.03644 0.03747 0.03930 0.04126 0.04362 Eigenvalues --- 0.04373 0.04553 0.04577 0.04623 0.04674 Eigenvalues --- 0.04773 0.04837 0.04866 0.04952 0.04974 Eigenvalues --- 0.05034 0.05219 0.05242 0.05334 0.05356 Eigenvalues --- 0.05426 0.05466 0.05483 0.05539 0.05669 Eigenvalues --- 0.05804 0.05930 0.05980 0.06150 0.06390 Eigenvalues --- 0.06539 0.06596 0.06654 0.06752 0.06788 Eigenvalues --- 0.06856 0.06990 0.07069 0.07098 0.07180 Eigenvalues --- 0.07215 0.07352 0.07508 0.07640 0.07766 Eigenvalues --- 0.07829 0.07867 0.08164 0.08660 0.08870 Eigenvalues --- 0.09171 0.09252 0.09406 0.10136 0.10207 Eigenvalues --- 0.10288 0.10316 0.10344 0.10484 0.10542 Eigenvalues --- 0.10768 0.10820 0.10859 0.10952 0.11296 Eigenvalues --- 0.11597 0.11996 0.12488 0.12848 0.13167 Eigenvalues --- 0.13981 0.14689 0.15012 0.15532 0.15629 Eigenvalues --- 0.15909 0.15945 0.15957 0.15976 0.15984 Eigenvalues --- 0.15996 0.15999 0.15999 0.16003 0.16005 Eigenvalues --- 0.16006 0.16013 0.16020 0.16035 0.16047 Eigenvalues --- 0.16060 0.16108 0.16126 0.16262 0.16351 Eigenvalues --- 0.16831 0.17067 0.17357 0.17707 0.18016 Eigenvalues --- 0.18188 0.18619 0.18728 0.19387 0.19730 Eigenvalues --- 0.19919 0.20271 0.20457 0.20598 0.21208 Eigenvalues --- 0.21484 0.22053 0.22309 0.22726 0.23713 Eigenvalues --- 0.24063 0.24425 0.24580 0.24883 0.24974 Eigenvalues --- 0.25064 0.25286 0.25556 0.25560 0.25809 Eigenvalues --- 0.26008 0.26167 0.26247 0.26393 0.26565 Eigenvalues --- 0.26857 0.27039 0.27282 0.27505 0.27858 Eigenvalues --- 0.28295 0.28802 0.29173 0.29263 0.29954 Eigenvalues --- 0.30389 0.30734 0.31158 0.31264 0.31307 Eigenvalues --- 0.31401 0.31512 0.31629 0.31650 0.31732 Eigenvalues --- 0.31754 0.31762 0.31813 0.31838 0.31936 Eigenvalues --- 0.31944 0.31989 0.32122 0.32146 0.32177 Eigenvalues --- 0.32381 0.33586 0.34005 0.34023 0.34040 Eigenvalues --- 0.34062 0.34154 0.34189 0.34235 0.34248 Eigenvalues --- 0.34263 0.34301 0.34347 0.34385 0.34469 Eigenvalues --- 0.34527 0.35894 0.38464 0.38485 0.39136 Eigenvalues --- 0.39700 0.40492 0.41025 0.41606 0.41812 Eigenvalues --- 0.42209 0.42417 0.42775 0.43160 0.43259 Eigenvalues --- 0.43369 0.43607 0.44059 0.44194 0.44421 Eigenvalues --- 0.44509 0.45587 0.45727 0.45996 0.46082 Eigenvalues --- 0.46292 0.46638 0.46818 0.49525 0.50053 Eigenvalues --- 0.52397 0.52954 0.53710 0.54199 0.55572 Eigenvalues --- 0.55960 0.56440 0.57611 0.57689 0.57770 Eigenvalues --- 0.58077 0.58179 0.58264 0.58360 0.65451 Eigenvalues --- 0.73005 0.75201 0.80212 0.94080 0.96678 Eigenvalues --- 0.97621 1.12046 2.12547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-4.37389473D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.17D-05 SmlDif= 1.00D-05 RMS Error= 0.2125701434D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.92909 -0.39860 -0.81119 -0.06618 0.34688 Iteration 1 RMS(Cart)= 0.00807805 RMS(Int)= 0.00002912 Iteration 2 RMS(Cart)= 0.00028291 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000244 ITry= 1 IFail=0 DXMaxC= 4.31D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53593 -0.00007 0.00003 0.00001 0.00003 2.53596 R2 2.59101 -0.00006 0.00039 0.00031 0.00070 2.59171 R3 2.82282 0.00012 0.00012 0.00002 0.00014 2.82296 R4 7.14662 0.00003 -0.00309 -0.00109 -0.00417 7.14245 R5 2.88815 0.00000 -0.00004 0.00032 0.00029 2.88843 R6 2.07050 0.00000 -0.00012 0.00000 -0.00012 2.07038 R7 2.75081 0.00002 0.00124 0.00071 0.00196 2.75277 R8 2.62501 -0.00006 -0.00055 -0.00017 -0.00072 2.62429 R9 2.91710 -0.00004 -0.00049 -0.00005 -0.00054 2.91656 R10 2.06530 0.00002 -0.00005 -0.00004 -0.00008 2.06522 R11 2.68040 0.00026 -0.00008 0.00022 0.00013 2.68053 R12 2.85298 0.00011 -0.00004 0.00007 0.00003 2.85301 R13 2.07720 0.00002 0.00004 -0.00001 0.00003 2.07723 R14 2.69797 -0.00021 -0.00018 -0.00011 -0.00029 2.69767 R15 2.04928 0.00000 0.00003 -0.00001 0.00002 2.04931 R16 2.70026 0.00006 -0.00015 0.00030 0.00015 2.70041 R17 1.83865 -0.00002 -0.00002 0.00009 0.00008 1.83872 R18 1.83404 -0.00007 0.00003 0.00002 0.00005 1.83409 R19 2.51453 -0.00010 0.00008 0.00025 0.00033 2.51486 R20 2.30900 0.00002 0.00025 -0.00013 0.00012 2.30912 R21 6.87982 -0.00025 -0.00406 -0.00179 -0.00585 6.87397 R22 2.73346 0.00003 0.00019 -0.00001 0.00018 2.73364 R23 5.28776 -0.00043 -0.00365 -0.00101 -0.00465 5.28310 R24 2.05742 0.00000 -0.00003 0.00001 -0.00002 2.05740 R25 2.06364 -0.00001 0.00000 0.00001 0.00000 2.06364 R26 2.06399 -0.00002 -0.00001 0.00001 0.00000 2.06399 R27 2.92053 -0.00024 -0.00116 0.00026 -0.00090 2.91963 R28 2.06781 0.00007 -0.00002 0.00008 0.00005 2.06786 R29 2.70002 -0.00021 0.00121 -0.00018 0.00103 2.70105 R30 2.87628 -0.00003 0.00006 -0.00020 -0.00013 2.87615 R31 2.91078 0.00004 0.00038 0.00013 0.00051 2.91129 R32 2.07093 0.00005 -0.00012 -0.00001 -0.00013 2.07080 R33 2.69266 0.00013 -0.00012 0.00024 0.00012 2.69278 R34 2.69164 -0.00029 0.00069 -0.00011 0.00058 2.69221 R35 2.94792 -0.00002 -0.00022 0.00024 0.00003 2.94795 R36 2.07931 0.00004 -0.00013 -0.00007 -0.00020 2.07911 R37 2.67137 0.00011 0.00062 0.00015 0.00077 2.67214 R38 2.91560 -0.00006 0.00054 -0.00003 0.00051 2.91610 R39 2.07606 0.00002 -0.00001 0.00002 0.00001 2.07608 R40 2.67198 0.00000 -0.00047 -0.00016 -0.00063 2.67135 R41 2.05959 -0.00003 0.00001 -0.00013 -0.00012 2.05947 R42 2.71676 0.00007 0.00046 0.00024 0.00069 2.71745 R43 1.85825 0.00002 -0.00005 -0.00011 -0.00016 1.85809 R44 1.83315 -0.00005 0.00004 0.00003 0.00007 1.83322 R45 2.50823 -0.00004 -0.00017 -0.00007 -0.00023 2.50799 R46 2.30673 0.00012 0.00007 0.00005 0.00012 2.30684 R47 2.73455 0.00000 -0.00011 0.00001 -0.00011 2.73444 R48 2.91515 0.00014 0.00020 0.00013 0.00032 2.91547 R49 2.06845 0.00008 -0.00014 -0.00001 -0.00015 2.06830 R50 2.69515 -0.00015 -0.00016 -0.00015 -0.00031 2.69484 R51 2.89724 0.00006 -0.00038 0.00002 -0.00035 2.89688 R52 2.91142 -0.00001 -0.00032 0.00005 -0.00027 2.91115 R53 2.06146 0.00000 -0.00010 0.00003 -0.00007 2.06139 R54 2.71672 0.00005 -0.00001 0.00041 0.00040 2.71712 R55 2.65249 -0.00012 0.00001 -0.00037 -0.00036 2.65213 R56 2.89667 -0.00010 -0.00029 -0.00011 -0.00040 2.89627 R57 2.07238 0.00001 0.00002 -0.00002 0.00000 2.07238 R58 2.68453 0.00001 -0.00024 0.00008 -0.00016 2.68436 R59 2.95574 -0.00025 0.00051 -0.00019 0.00031 2.95605 R60 2.06477 0.00002 0.00008 0.00002 0.00010 2.06487 R61 2.70224 0.00033 0.00033 0.00014 0.00047 2.70271 R62 2.05374 0.00004 -0.00008 0.00004 -0.00003 2.05371 R63 2.72488 0.00010 -0.00037 0.00008 -0.00029 2.72459 R64 1.83886 -0.00002 -0.00001 0.00005 0.00004 1.83890 R65 1.83825 -0.00002 0.00038 0.00005 0.00043 1.83868 R66 2.50667 -0.00018 0.00027 0.00009 0.00036 2.50703 R67 2.31207 -0.00001 -0.00006 -0.00001 -0.00007 2.31200 R68 2.74356 -0.00016 0.00065 -0.00004 0.00061 2.74417 R69 2.05873 0.00000 0.00001 -0.00004 -0.00004 2.05869 R70 2.05885 0.00000 -0.00012 0.00002 -0.00010 2.05875 R71 2.06025 0.00000 -0.00002 0.00001 -0.00001 2.06024 R72 2.89350 0.00002 0.00027 -0.00018 0.00010 2.89360 R73 2.08170 0.00003 -0.00006 -0.00003 -0.00010 2.08160 R74 2.70042 -0.00001 0.00007 -0.00001 0.00007 2.70049 R75 2.90283 0.00010 0.00008 0.00001 0.00009 2.90292 R76 2.90939 0.00003 0.00018 -0.00001 0.00017 2.90956 R77 2.06807 0.00000 0.00001 -0.00002 -0.00001 2.06806 R78 2.69154 -0.00004 -0.00038 0.00009 -0.00029 2.69124 R79 2.66990 0.00001 0.00016 0.00008 0.00024 2.67014 R80 2.91844 0.00000 -0.00004 -0.00003 -0.00006 2.91838 R81 2.06832 0.00001 -0.00005 0.00001 -0.00004 2.06828 R82 2.66215 -0.00001 -0.00002 0.00003 0.00001 2.66216 R83 2.90661 -0.00006 -0.00002 -0.00018 -0.00020 2.90641 R84 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-2.55352 -0.00006 0.00030 -0.00050 -0.00020 -2.55372 D158 -0.44403 0.00001 0.00066 -0.00022 0.00044 -0.44359 D159 1.58174 -0.00004 0.00056 -0.00032 0.00024 1.58198 D160 0.97157 -0.00004 -0.00106 0.00025 -0.00081 0.97076 D161 3.06323 -0.00002 -0.00169 0.00045 -0.00124 3.06199 D162 -1.20435 0.00003 0.00030 0.00062 0.00093 -1.20342 D163 3.03708 -0.00002 -0.00102 0.00015 -0.00088 3.03621 D164 -1.15445 0.00000 -0.00165 0.00035 -0.00130 -1.15575 D165 0.86116 0.00004 0.00034 0.00052 0.00086 0.86203 D166 -1.15023 -0.00001 -0.00076 0.00009 -0.00067 -1.15090 D167 0.94143 0.00001 -0.00139 0.00029 -0.00110 0.94033 D168 2.95704 0.00006 0.00060 0.00047 0.00107 2.95811 D169 0.85510 -0.00002 0.00079 -0.00042 0.00038 0.85548 D170 2.97506 -0.00003 0.00086 -0.00033 0.00054 2.97559 D171 -1.23601 -0.00002 0.00077 -0.00034 0.00044 -1.23557 D172 -2.35987 -0.00005 0.00389 -0.00092 0.00297 -2.35690 D173 -0.31697 0.00000 0.00321 -0.00070 0.00250 -0.31447 D174 1.78939 0.00003 0.00381 -0.00072 0.00309 1.79248 D175 1.85045 -0.00008 0.00431 -0.00121 0.00311 1.85356 D176 -2.38984 -0.00003 0.00363 -0.00099 0.00264 -2.38719 D177 -0.28348 -0.00001 0.00424 -0.00101 0.00323 -0.28025 D178 -0.19385 -0.00009 0.00282 -0.00142 0.00141 -0.19244 D179 1.84905 -0.00004 0.00214 -0.00120 0.00094 1.84999 D180 -2.32778 -0.00002 0.00275 -0.00122 0.00153 -2.32625 D181 1.65637 0.00004 0.01855 0.00324 0.02179 1.67816 D182 -0.51928 0.00008 0.01930 0.00348 0.02278 -0.49649 D183 -2.59663 0.00009 0.01925 0.00339 0.02263 -2.57399 D184 2.17254 0.00001 0.00219 0.00062 0.00282 2.17536 D185 -2.01839 0.00005 0.00250 0.00023 0.00273 -2.01566 D186 0.06989 0.00002 0.00274 0.00061 0.00334 0.07323 D187 -0.13886 0.00001 0.00532 0.00096 0.00628 -0.13258 D188 2.99468 0.00015 0.00254 0.00130 0.00384 2.99851 D189 -0.87563 -0.00002 -0.00306 0.00125 -0.00182 -0.87745 D190 1.27295 -0.00001 -0.00298 0.00116 -0.00181 1.27114 D191 -2.94269 0.00000 -0.00317 0.00120 -0.00197 -2.94466 D192 -3.13107 -0.00001 0.00081 -0.00084 -0.00003 -3.13109 D193 1.08770 0.00003 0.00030 -0.00053 -0.00023 1.08747 D194 -1.03302 0.00000 0.00046 -0.00079 -0.00034 -1.03336 D195 1.06124 0.00000 0.00081 -0.00089 -0.00008 1.06116 D196 -1.00318 0.00004 0.00030 -0.00058 -0.00028 -1.00347 D197 -3.12390 0.00001 0.00046 -0.00085 -0.00039 -3.12429 D198 -1.06170 -0.00005 0.00093 -0.00095 -0.00002 -1.06172 D199 -3.12612 -0.00002 0.00041 -0.00064 -0.00023 -3.12634 D200 1.03635 -0.00005 0.00057 -0.00091 -0.00033 1.03601 D201 1.05715 -0.00002 -0.00006 -0.00002 -0.00008 1.05706 D202 -1.01397 -0.00002 -0.00033 0.00005 -0.00028 -1.01425 D203 -3.07701 -0.00005 -0.00022 -0.00011 -0.00033 -3.07734 D204 3.01892 0.00004 -0.00117 0.00058 -0.00059 3.01833 D205 -0.15959 0.00001 -0.00180 0.00098 -0.00083 -0.16042 D206 -1.19810 0.00002 -0.00078 0.00038 -0.00039 -1.19850 D207 1.90657 -0.00001 -0.00141 0.00078 -0.00063 1.90593 D208 0.88197 0.00008 -0.00089 0.00058 -0.00031 0.88166 D209 -2.29654 0.00005 -0.00153 0.00098 -0.00055 -2.29709 D210 2.95667 -0.00001 -0.00020 -0.00013 -0.00033 2.95634 D211 0.89590 0.00000 -0.00033 -0.00006 -0.00039 0.89551 D212 -1.12243 0.00000 -0.00039 -0.00006 -0.00045 -1.12289 D213 0.92769 -0.00001 -0.00039 -0.00012 -0.00051 0.92718 D214 -1.13309 0.00000 -0.00052 -0.00005 -0.00057 -1.13366 D215 3.13177 0.00000 -0.00058 -0.00006 -0.00063 3.13114 D216 -1.21652 0.00000 -0.00052 -0.00018 -0.00070 -1.21722 D217 3.00589 0.00001 -0.00065 -0.00010 -0.00075 3.00513 D218 0.98756 0.00001 -0.00071 -0.00011 -0.00082 0.98674 D219 -1.02562 -0.00003 -0.00007 0.00046 0.00039 -1.02524 D220 -3.11559 -0.00001 -0.00021 0.00046 0.00025 -3.11534 D221 1.06244 0.00000 -0.00012 0.00046 0.00034 1.06278 D222 -2.80308 0.00002 -0.00072 0.00132 0.00061 -2.80247 D223 -0.70179 0.00002 -0.00095 0.00131 0.00036 -0.70144 D224 1.33458 0.00003 -0.00092 0.00134 0.00042 1.33499 D225 -0.88513 0.00002 0.00062 -0.00048 0.00013 -0.88500 D226 1.18683 0.00000 0.00066 -0.00075 -0.00009 1.18674 D227 -3.04874 0.00001 0.00027 -0.00060 -0.00033 -3.04908 D228 1.16928 0.00001 0.00064 -0.00051 0.00014 1.16942 D229 -3.04194 -0.00001 0.00069 -0.00078 -0.00009 -3.04203 D230 -0.99433 0.00000 0.00029 -0.00062 -0.00033 -0.99466 D231 -3.05967 0.00001 0.00081 -0.00054 0.00027 -3.05940 D232 -0.98771 0.00000 0.00086 -0.00081 0.00005 -0.98766 D233 1.05991 0.00000 0.00046 -0.00066 -0.00020 1.05971 D234 -0.92571 0.00000 0.00221 -0.00040 0.00181 -0.92390 D235 1.24927 0.00000 0.00203 -0.00033 0.00170 1.25097 D236 -2.95942 0.00000 0.00222 -0.00041 0.00182 -2.95761 D237 -1.14584 -0.00004 -0.00023 0.00111 0.00088 -1.14496 D238 0.92943 0.00000 -0.00035 0.00073 0.00038 0.92981 D239 3.05191 0.00000 -0.00058 0.00086 0.00027 3.05218 D240 3.06406 -0.00004 -0.00010 0.00123 0.00112 3.06519 D241 -1.14385 0.00000 -0.00023 0.00085 0.00063 -1.14323 D242 0.97863 0.00001 -0.00046 0.00098 0.00052 0.97915 D243 1.03592 -0.00006 0.00005 0.00112 0.00117 1.03709 D244 3.11120 -0.00003 -0.00007 0.00074 0.00067 3.11186 D245 -1.04951 -0.00002 -0.00031 0.00086 0.00056 -1.04895 D246 1.36831 0.00000 0.00066 0.00031 0.00097 1.36927 D247 -0.78610 0.00001 0.00025 0.00043 0.00068 -0.78542 D248 -2.84069 0.00000 0.00025 0.00046 0.00072 -2.83997 D249 0.09268 0.00003 0.00131 0.00010 0.00141 0.09409 D250 -3.01277 0.00006 0.00193 -0.00028 0.00165 -3.01112 D251 2.77102 0.00001 -0.00040 0.00073 0.00032 2.77134 D252 -1.43651 0.00001 -0.00033 0.00073 0.00040 -1.43611 D253 0.70410 0.00003 -0.00047 0.00080 0.00033 0.70443 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.043078 0.001800 NO RMS Displacement 0.008122 0.001200 NO Predicted change in Energy=-1.167155D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:15:46 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.429324 1.148278 0.888075 2 6 0 -5.477939 -0.725671 -0.258775 3 6 0 -6.505976 -0.492328 -1.365563 4 6 0 -7.849872 -0.150803 -0.687831 5 6 0 -7.651812 0.861474 0.414625 6 1 0 -6.654145 -1.404284 -1.949294 7 1 0 -8.504089 0.273389 -1.462656 8 1 0 -8.508927 1.382374 0.826984 9 1 0 -5.875976 -1.444127 0.466292 10 8 0 -5.285899 0.538679 0.438732 11 8 0 -4.181189 -1.088376 -0.598505 12 8 0 -6.086075 0.528029 -2.256985 13 1 0 -5.676416 1.237691 -1.732288 14 8 0 -8.365422 -1.390577 -0.203000 15 1 0 -9.221068 -1.231388 0.226547 16 6 0 -6.099635 2.209686 1.886217 17 8 0 -7.181482 2.742714 2.448831 18 8 0 -4.951979 2.549264 2.132584 19 6 0 -6.950174 3.802748 3.405608 20 1 0 -7.940604 4.098930 3.747151 21 1 0 -6.347044 3.431675 4.236917 22 1 0 -6.438688 4.638641 2.923324 23 6 0 -2.593549 -0.457516 -2.282528 24 6 0 -1.385486 -1.557585 -0.500976 25 6 0 -1.642198 -2.802355 -1.371646 26 6 0 -3.119775 -2.841891 -1.870403 27 6 0 -3.737364 -1.428389 -1.913586 28 1 0 -2.053561 -0.858286 -3.145783 29 1 0 -1.477368 -3.679608 -0.728425 30 1 0 -3.065344 -3.210815 -2.903787 31 1 0 -4.546242 -1.378523 -2.642247 32 1 0 -1.989147 -1.644235 0.409464 33 8 0 -1.720469 -0.337878 -1.157176 34 8 0 -0.043367 -1.483910 -0.028810 35 8 0 -0.806366 -2.829060 -2.511895 36 1 0 0.104475 -3.051821 -2.216022 37 8 0 -3.969605 -3.640449 -1.071398 38 1 0 -3.785574 -4.572090 -1.269569 39 6 0 -3.111348 0.930021 -2.633373 40 8 0 -3.355761 1.000668 -3.935931 41 8 0 -3.311536 1.831045 -1.834461 42 6 0 1.710501 0.045669 0.462149 43 6 0 3.766667 -1.159135 0.095220 44 6 0 3.347252 -1.071129 -1.384483 45 6 0 1.884309 -1.485936 -1.576085 46 6 0 0.925259 -0.640129 -0.675088 47 1 0 2.190793 0.942251 0.057938 48 1 0 3.992924 -1.755414 -1.947969 49 1 0 1.630906 -1.322670 -2.626363 50 1 0 0.421142 0.122167 -1.263180 51 1 0 4.065992 -2.176033 0.352626 52 8 0 2.689985 -0.843648 0.994441 53 8 0 4.835444 -0.268275 0.278918 54 8 0 3.449106 0.257472 -1.876701 55 1 0 4.331537 0.575511 -1.617669 56 8 0 1.726114 -2.887291 -1.338006 57 1 0 1.431667 -2.989670 -0.416309 58 6 0 0.701874 0.535112 1.507661 59 8 0 0.605087 0.078569 2.749531 60 8 0 -0.075553 1.409366 1.149697 61 6 0 1.306773 -1.056423 3.322392 62 1 0 1.202356 -1.931509 2.681967 63 1 0 2.358030 -0.821062 3.484727 64 1 0 0.803943 -1.219646 4.275875 65 6 0 7.219230 -0.596604 0.525000 66 6 0 7.548395 1.706980 1.039586 67 6 0 6.230133 1.798848 1.829734 68 6 0 5.825613 0.409389 2.368949 69 6 0 5.859906 -0.622959 1.229412 70 1 0 7.986333 -0.880230 1.262895 71 1 0 5.451831 2.139379 1.139674 72 1 0 6.546784 0.106449 3.136990 73 1 0 5.662577 -1.623321 1.626894 74 1 0 7.738419 2.641222 0.502253 75 8 0 7.496706 0.711911 0.022064 76 8 0 8.564290 1.445286 1.986147 77 1 0 9.423552 1.679698 1.601916 78 8 0 6.326147 2.782689 2.833438 79 1 0 7.123047 2.576272 3.351412 80 8 0 4.560256 0.419054 3.000053 81 1 0 3.895523 0.409875 2.289566 82 6 0 7.276705 -1.603555 -0.633676 83 8 0 8.340561 -1.614147 -1.448570 84 8 0 6.394020 -2.417158 -0.804012 85 6 0 9.514266 -0.806480 -1.253028 86 1 0 10.299633 -1.309722 -1.818399 87 1 0 9.352802 0.200041 -1.641126 88 1 0 9.801545 -0.756881 -0.199006 89 6 0 -3.996820 2.201050 -4.427817 90 1 0 -5.040797 2.206565 -4.106636 91 1 0 -3.477742 3.086377 -4.056822 92 1 0 -3.931932 2.135794 -5.512687 93 19 0 -2.680867 1.622838 0.791048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1042815 0.0227450 0.0206590 Leave Link 202 at Thu Oct 23 07:15:46 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8757.0441916538 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:15:46 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.90D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 771 774 775 776 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:15:49 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:15:49 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.000778 0.000187 0.000331 Rot= 1.000000 0.000069 -0.000020 -0.000016 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87306348246 Leave Link 401 at Thu Oct 23 07:16:07 2014, MaxMem= 1048576000 cpu: 141.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09353238516 DIIS: error= 1.77D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09353238516 IErMin= 1 ErrMin= 1.77D-04 ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-04 BMatP= 2.60D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 RMSDP=3.39D-05 MaxDP=3.87D-03 OVMax= 2.85D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.39D-05 CP: 1.00D+00 E= -3496.09399872406 Delta-E= -0.000466338899 Rises=F Damp=F DIIS: error= 3.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09399872406 IErMin= 2 ErrMin= 3.02D-05 ErrMax= 3.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-06 BMatP= 2.60D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-01 0.105D+01 Coeff: -0.489D-01 0.105D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=7.35D-06 MaxDP=5.11D-04 DE=-4.66D-04 OVMax= 9.22D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.13D-06 CP: 1.00D+00 1.05D+00 E= -3496.09399803880 Delta-E= 0.000000685257 Rises=F Damp=F DIIS: error= 6.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09399872406 IErMin= 2 ErrMin= 3.02D-05 ErrMax= 6.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 6.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.627D+00 0.418D+00 Coeff: -0.455D-01 0.627D+00 0.418D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=4.03D-06 MaxDP=3.46D-04 DE= 6.85D-07 OVMax= 7.86D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 1.08D+00 5.08D-01 E= -3496.09400600681 Delta-E= -0.000007968014 Rises=F Damp=F DIIS: error= 8.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09400600681 IErMin= 4 ErrMin= 8.90D-06 ErrMax= 8.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-07 BMatP= 6.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.197D+00 0.207D+00 0.613D+00 Coeff: -0.165D-01 0.197D+00 0.207D+00 0.613D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=9.80D-07 MaxDP=1.07D-04 DE=-7.97D-06 OVMax= 3.29D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.77D-07 CP: 1.00D+00 1.08D+00 5.31D-01 6.92D-01 E= -3496.09400627692 Delta-E= -0.000000270104 Rises=F Damp=F DIIS: error= 4.97D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09400627692 IErMin= 5 ErrMin= 4.97D-06 ErrMax= 4.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 4.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-02 0.703D-01 0.962D-01 0.404D+00 0.435D+00 Coeff: -0.637D-02 0.703D-01 0.962D-01 0.404D+00 0.435D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=4.33D-07 MaxDP=4.43D-05 DE=-2.70D-07 OVMax= 1.33D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.37D-07 CP: 1.00D+00 1.08D+00 5.39D-01 7.78D-01 5.87D-01 E= -3496.09400638710 Delta-E= -0.000000110185 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09400638710 IErMin= 6 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-09 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.962D-03 0.788D-02 0.211D-01 0.126D+00 0.225D+00 0.621D+00 Coeff: -0.962D-03 0.788D-02 0.211D-01 0.126D+00 0.225D+00 0.621D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.05D-05 DE=-1.10D-07 OVMax= 1.80D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.39D-08 CP: 1.00D+00 1.08D+00 5.43D-01 7.90D-01 6.25D-01 CP: 6.96D-01 E= -3496.09400639154 Delta-E= -0.000000004437 Rises=F Damp=F DIIS: error= 7.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09400639154 IErMin= 7 ErrMin= 7.95D-07 ErrMax= 7.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 6.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-03-0.408D-02 0.121D-02 0.282D-01 0.843D-01 0.371D+00 Coeff-Com: 0.519D+00 Coeff: 0.181D-03-0.408D-02 0.121D-02 0.282D-01 0.843D-01 0.371D+00 Coeff: 0.519D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=4.23D-08 MaxDP=5.18D-06 DE=-4.44D-09 OVMax= 9.45D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.65D-08 CP: 1.00D+00 1.08D+00 5.43D-01 7.91D-01 6.37D-01 CP: 7.47D-01 6.04D-01 E= -3496.09400639309 Delta-E= -0.000000001546 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09400639309 IErMin= 8 ErrMin= 3.02D-07 ErrMax= 3.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-03-0.341D-02-0.142D-02 0.428D-02 0.284D-01 0.162D+00 Coeff-Com: 0.318D+00 0.492D+00 Coeff: 0.209D-03-0.341D-02-0.142D-02 0.428D-02 0.284D-01 0.162D+00 Coeff: 0.318D+00 0.492D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=1.91D-06 DE=-1.55D-09 OVMax= 3.64D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 1.00D+00 1.08D+00 5.43D-01 7.92D-01 6.38D-01 CP: 7.61D-01 6.42D-01 6.27D-01 E= -3496.09400639273 Delta-E= 0.000000000355 Rises=F Damp=F DIIS: error= 8.83D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3496.09400639309 IErMin= 9 ErrMin= 8.83D-08 ErrMax= 8.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.943D-04-0.142D-02-0.103D-02-0.183D-02 0.395D-02 0.395D-01 Coeff-Com: 0.111D+00 0.296D+00 0.553D+00 Coeff: 0.943D-04-0.142D-02-0.103D-02-0.183D-02 0.395D-02 0.395D-01 Coeff: 0.111D+00 0.296D+00 0.553D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=4.88D-09 MaxDP=5.39D-07 DE= 3.55D-10 OVMax= 9.95D-07 SCF Done: E(RB3LYP) = -3496.09400639 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0075 KE= 3.470102204983D+03 PE=-2.568761107202D+04 EE= 9.964370668990D+03 Leave Link 502 at Thu Oct 23 07:19:44 2014, MaxMem= 1048576000 cpu: 1729.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:19:45 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:19:45 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:20:57 2014, MaxMem= 1048576000 cpu: 573.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.76917130D+00 9.19265012D-01 3.25553334D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016490 -0.000318066 -0.000301135 2 6 0.000046616 0.000269283 0.000067579 3 6 0.000113252 -0.000262828 0.000214906 4 6 0.000002960 -0.000109812 0.000012567 5 6 -0.000155790 0.000139089 0.000162237 6 1 0.000072414 -0.000054579 -0.000018464 7 1 -0.000050972 0.000002499 0.000003905 8 1 0.000034723 0.000063826 -0.000018105 9 1 -0.000008609 -0.000020365 0.000007641 10 8 -0.000065594 0.000027954 -0.000021398 11 8 -0.000026309 -0.000094209 0.000223652 12 8 -0.000137952 0.000297146 -0.000144219 13 1 0.000065336 -0.000043158 -0.000006622 14 8 -0.000002930 0.000096279 -0.000085974 15 1 0.000094287 0.000002566 -0.000018509 16 6 0.000374428 0.000236588 0.000339268 17 8 0.000031256 -0.000120168 -0.000249563 18 8 0.000298182 -0.000267477 -0.000339886 19 6 0.000065076 -0.000035490 -0.000003563 20 1 -0.000011301 0.000007182 -0.000004446 21 1 -0.000002928 0.000012438 -0.000015261 22 1 -0.000009200 -0.000013108 0.000013357 23 6 0.000470864 0.000047717 0.000486702 24 6 0.000348342 -0.000172332 0.000078749 25 6 0.000258134 0.000068272 -0.000155995 26 6 0.000043104 0.000139484 0.000025567 27 6 -0.000214100 0.000027227 -0.000326006 28 1 0.000002621 -0.000065540 -0.000062570 29 1 -0.000084061 -0.000055556 0.000056178 30 1 -0.000000979 0.000008890 -0.000033037 31 1 -0.000020136 0.000006846 0.000038081 32 1 -0.000045696 -0.000030897 0.000040957 33 8 -0.000248539 0.000117606 -0.000319681 34 8 -0.000408269 0.000004206 0.000035975 35 8 -0.000116149 -0.000079670 0.000068086 36 1 0.000015230 0.000099033 0.000013402 37 8 0.000015224 -0.000139661 0.000061730 38 1 -0.000017119 0.000074427 -0.000010798 39 6 -0.000180156 -0.000183084 -0.000129337 40 8 0.000035857 0.000070973 -0.000026842 41 8 0.000014369 -0.000005196 0.000081034 42 6 0.000175556 -0.000224958 0.000085790 43 6 0.000127079 0.000050098 -0.000054113 44 6 -0.000050392 -0.000174881 0.000050035 45 6 -0.000191202 0.000520130 -0.000000999 46 6 0.000351512 -0.000096209 -0.000241357 47 1 -0.000023439 0.000109038 -0.000051926 48 1 0.000015794 0.000003008 -0.000022412 49 1 -0.000080871 -0.000049510 -0.000010264 50 1 -0.000041107 0.000068779 0.000004489 51 1 -0.000036948 -0.000027212 0.000004067 52 8 -0.000108568 0.000125413 0.000065295 53 8 -0.000231975 0.000016744 -0.000059222 54 8 0.000044536 0.000073995 -0.000077010 55 1 -0.000048738 -0.000022393 0.000032210 56 8 0.000060631 -0.000314745 0.000179674 57 1 -0.000023157 0.000025779 -0.000092185 58 6 -0.000170938 -0.000271569 0.000229802 59 8 0.000148292 -0.000119317 -0.000103121 60 8 0.000051090 0.000117470 0.000059443 61 6 -0.000155792 0.000312241 -0.000124162 62 1 0.000015841 -0.000006383 0.000049059 63 1 0.000025207 -0.000028480 0.000004184 64 1 0.000003676 -0.000011721 0.000000215 65 6 -0.000071869 0.000112736 -0.000014481 66 6 -0.000012671 0.000038928 0.000039178 67 6 0.000008966 0.000033825 0.000023186 68 6 -0.000142046 -0.000064596 0.000018024 69 6 0.000258468 -0.000010380 0.000120791 70 1 0.000053577 -0.000024486 0.000020834 71 1 -0.000021545 -0.000004249 -0.000013063 72 1 0.000012535 -0.000018882 0.000017790 73 1 -0.000012128 -0.000007111 -0.000033527 74 1 0.000004198 0.000007109 -0.000003750 75 8 -0.000032954 -0.000015032 0.000076827 76 8 0.000076143 -0.000051007 -0.000103538 77 1 -0.000066318 0.000009887 0.000043724 78 8 0.000052624 0.000001516 0.000015754 79 1 -0.000059711 0.000003658 -0.000038573 80 8 -0.000042273 0.000036228 -0.000104173 81 1 0.000063400 0.000006525 0.000018646 82 6 0.000036157 0.000025771 0.000023089 83 8 -0.000078339 -0.000153756 0.000026677 84 8 0.000108786 0.000059547 -0.000064429 85 6 0.000047782 0.000086889 -0.000038035 86 1 -0.000029092 -0.000033918 -0.000011188 87 1 0.000000900 -0.000037555 0.000017001 88 1 -0.000005652 -0.000023962 -0.000002807 89 6 -0.000073582 0.000043984 0.000045164 90 1 0.000004212 -0.000036589 -0.000017832 91 1 0.000040831 -0.000014765 -0.000047630 92 1 0.000003103 0.000000105 -0.000012228 93 19 -0.000558580 0.000205926 0.000330914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558580 RMS 0.000131930 Leave Link 716 at Thu Oct 23 07:20:57 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000486128 RMS 0.000071885 Search for a local minimum. Step number 56 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .71885D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= -1.53D-05 DEPred=-1.17D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 8.94D-02 DXNew= 7.1973D-01 2.6816D-01 Trust test= 1.31D+00 RLast= 8.94D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 ITU= 1 0 1 0 0 0 1 1 0 1 -1 1 0 1 0 1 1 0 -1 1 ITU= 1 1 1 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00098 0.00171 0.00334 0.00399 0.00463 Eigenvalues --- 0.00504 0.00545 0.00563 0.00593 0.00721 Eigenvalues --- 0.00752 0.00844 0.00917 0.01102 0.01239 Eigenvalues --- 0.01338 0.01372 0.01406 0.01455 0.01510 Eigenvalues --- 0.01545 0.01560 0.01576 0.01602 0.01618 Eigenvalues --- 0.01679 0.01702 0.01709 0.01755 0.01944 Eigenvalues --- 0.01968 0.02026 0.02154 0.02184 0.02329 Eigenvalues --- 0.02383 0.02472 0.02535 0.02556 0.02877 Eigenvalues --- 0.02952 0.03005 0.03171 0.03306 0.03456 Eigenvalues --- 0.03630 0.03764 0.03928 0.04122 0.04325 Eigenvalues --- 0.04371 0.04549 0.04582 0.04628 0.04674 Eigenvalues --- 0.04768 0.04831 0.04851 0.04926 0.04957 Eigenvalues --- 0.05029 0.05209 0.05248 0.05317 0.05355 Eigenvalues --- 0.05453 0.05474 0.05496 0.05547 0.05668 Eigenvalues --- 0.05814 0.05887 0.06002 0.06174 0.06397 Eigenvalues --- 0.06539 0.06603 0.06633 0.06738 0.06792 Eigenvalues --- 0.06859 0.06952 0.07067 0.07095 0.07180 Eigenvalues --- 0.07202 0.07358 0.07509 0.07636 0.07762 Eigenvalues --- 0.07827 0.07866 0.08162 0.08662 0.08853 Eigenvalues --- 0.09178 0.09252 0.09415 0.10141 0.10207 Eigenvalues --- 0.10288 0.10318 0.10348 0.10491 0.10536 Eigenvalues --- 0.10768 0.10819 0.10859 0.10952 0.11289 Eigenvalues --- 0.11571 0.11975 0.12452 0.12923 0.13187 Eigenvalues --- 0.13992 0.14653 0.15001 0.15525 0.15617 Eigenvalues --- 0.15915 0.15946 0.15960 0.15966 0.15983 Eigenvalues --- 0.15996 0.15999 0.16000 0.16004 0.16005 Eigenvalues --- 0.16007 0.16013 0.16018 0.16035 0.16043 Eigenvalues --- 0.16056 0.16117 0.16128 0.16259 0.16321 Eigenvalues --- 0.16866 0.17076 0.17318 0.17718 0.17978 Eigenvalues --- 0.18245 0.18620 0.18769 0.19303 0.19745 Eigenvalues --- 0.19818 0.20238 0.20450 0.20577 0.21189 Eigenvalues --- 0.21427 0.22036 0.22299 0.22810 0.23630 Eigenvalues --- 0.24078 0.24492 0.24597 0.24858 0.24992 Eigenvalues --- 0.25160 0.25257 0.25545 0.25617 0.25813 Eigenvalues --- 0.25975 0.26134 0.26261 0.26461 0.26568 Eigenvalues --- 0.26850 0.26927 0.27271 0.27530 0.27891 Eigenvalues --- 0.28287 0.28783 0.29167 0.29209 0.29983 Eigenvalues --- 0.30482 0.30864 0.31132 0.31233 0.31353 Eigenvalues --- 0.31398 0.31504 0.31572 0.31647 0.31703 Eigenvalues --- 0.31755 0.31763 0.31809 0.31856 0.31928 Eigenvalues --- 0.31944 0.31991 0.32106 0.32150 0.32160 Eigenvalues --- 0.32306 0.33321 0.34015 0.34023 0.34039 Eigenvalues --- 0.34060 0.34109 0.34180 0.34230 0.34248 Eigenvalues --- 0.34264 0.34290 0.34352 0.34369 0.34388 Eigenvalues --- 0.34615 0.35998 0.38464 0.38552 0.39147 Eigenvalues --- 0.39647 0.40481 0.41055 0.41392 0.41816 Eigenvalues --- 0.42143 0.42420 0.42828 0.43025 0.43171 Eigenvalues --- 0.43348 0.43643 0.44082 0.44169 0.44418 Eigenvalues --- 0.44532 0.45325 0.45733 0.45902 0.46088 Eigenvalues --- 0.46135 0.46370 0.47413 0.49290 0.50036 Eigenvalues --- 0.52425 0.53165 0.53609 0.54207 0.55611 Eigenvalues --- 0.55785 0.56513 0.57633 0.57694 0.57816 Eigenvalues --- 0.58074 0.58176 0.58263 0.58345 0.64529 Eigenvalues --- 0.73015 0.74581 0.81171 0.94069 0.96693 Eigenvalues --- 0.97665 1.12083 2.13945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-4.07035699D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.06D-05 SmlDif= 1.00D-05 RMS Error= 0.1550798750D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.36237 0.04390 -0.69494 -0.15309 0.44176 Iteration 1 RMS(Cart)= 0.00505476 RMS(Int)= 0.00001119 Iteration 2 RMS(Cart)= 0.00004488 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 ITry= 1 IFail=0 DXMaxC= 2.98D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53596 0.00000 -0.00007 0.00007 0.00000 2.53596 R2 2.59171 -0.00022 0.00018 -0.00010 0.00008 2.59179 R3 2.82296 0.00008 0.00020 0.00003 0.00023 2.82318 R4 7.14245 0.00008 -0.00269 -0.00158 -0.00427 7.13818 R5 2.88843 -0.00006 -0.00019 -0.00002 -0.00021 2.88822 R6 2.07038 0.00002 -0.00007 0.00001 -0.00006 2.07032 R7 2.75277 -0.00021 0.00044 0.00000 0.00044 2.75320 R8 2.62429 -0.00015 -0.00008 -0.00007 -0.00016 2.62414 R9 2.91656 0.00001 -0.00033 -0.00007 -0.00041 2.91615 R10 2.06522 0.00005 0.00000 0.00004 0.00004 2.06526 R11 2.68053 0.00026 0.00032 0.00016 0.00048 2.68102 R12 2.85301 0.00009 0.00018 0.00006 0.00024 2.85325 R13 2.07723 0.00003 0.00000 0.00001 0.00002 2.07725 R14 2.69767 -0.00015 -0.00028 -0.00009 -0.00037 2.69731 R15 2.04931 0.00000 -0.00002 -0.00001 -0.00003 2.04928 R16 2.70041 0.00011 0.00004 0.00024 0.00028 2.70069 R17 1.83872 -0.00001 0.00003 0.00000 0.00003 1.83875 R18 1.83409 -0.00009 0.00000 -0.00004 -0.00004 1.83405 R19 2.51486 -0.00023 0.00010 -0.00011 -0.00001 2.51485 R20 2.30912 -0.00014 0.00010 -0.00016 -0.00005 2.30907 R21 6.87397 -0.00026 -0.00340 -0.00383 -0.00724 6.86673 R22 2.73364 -0.00002 0.00013 -0.00004 0.00009 2.73373 R23 5.28310 -0.00049 -0.00277 -0.00427 -0.00703 5.27607 R24 2.05740 0.00001 -0.00001 0.00001 0.00000 2.05739 R25 2.06364 -0.00002 -0.00001 -0.00001 -0.00001 2.06363 R26 2.06399 -0.00002 0.00000 -0.00001 -0.00001 2.06397 R27 2.91963 -0.00008 -0.00078 0.00027 -0.00052 2.91911 R28 2.06786 0.00007 0.00008 0.00003 0.00012 2.06798 R29 2.70105 -0.00037 0.00017 -0.00021 -0.00004 2.70101 R30 2.87615 -0.00003 0.00005 0.00001 0.00005 2.87620 R31 2.91129 -0.00006 0.00020 0.00008 0.00028 2.91157 R32 2.07080 0.00006 -0.00001 0.00002 0.00001 2.07080 R33 2.69278 0.00010 0.00030 0.00014 0.00044 2.69322 R34 2.69221 -0.00038 -0.00015 -0.00001 -0.00016 2.69205 R35 2.94795 0.00003 -0.00013 0.00026 0.00013 2.94807 R36 2.07911 0.00006 -0.00002 0.00004 0.00002 2.07912 R37 2.67214 -0.00012 0.00023 -0.00005 0.00017 2.67231 R38 2.91610 -0.00001 0.00016 0.00011 0.00027 2.91637 R39 2.07608 0.00003 0.00002 0.00002 0.00004 2.07611 R40 2.67135 0.00006 -0.00019 0.00000 -0.00019 2.67116 R41 2.05947 -0.00001 -0.00005 0.00001 -0.00004 2.05943 R42 2.71745 0.00005 0.00034 0.00047 0.00081 2.71826 R43 1.85809 0.00000 -0.00002 -0.00004 -0.00006 1.85803 R44 1.83322 -0.00007 0.00002 -0.00002 -0.00001 1.83322 R45 2.50799 0.00005 -0.00021 0.00007 -0.00014 2.50785 R46 2.30684 0.00005 0.00011 -0.00001 0.00010 2.30695 R47 2.73444 0.00002 -0.00002 0.00002 0.00000 2.73445 R48 2.91547 0.00005 0.00021 -0.00007 0.00013 2.91560 R49 2.06830 0.00010 0.00001 0.00010 0.00011 2.06841 R50 2.69484 -0.00016 -0.00033 -0.00027 -0.00060 2.69424 R51 2.89688 0.00013 -0.00002 0.00002 0.00000 2.89688 R52 2.91115 0.00001 -0.00003 -0.00003 -0.00005 2.91109 R53 2.06139 0.00002 -0.00013 0.00000 -0.00013 2.06126 R54 2.71712 0.00004 0.00038 0.00002 0.00040 2.71752 R55 2.65213 -0.00008 -0.00020 -0.00003 -0.00024 2.65189 R56 2.89627 -0.00003 -0.00033 -0.00009 -0.00042 2.89585 R57 2.07238 0.00002 -0.00001 0.00001 0.00000 2.07238 R58 2.68436 0.00007 -0.00003 0.00006 0.00003 2.68439 R59 2.95605 -0.00024 -0.00034 -0.00031 -0.00065 2.95540 R60 2.06487 0.00002 0.00002 0.00003 0.00005 2.06492 R61 2.70271 0.00029 0.00064 0.00031 0.00095 2.70366 R62 2.05371 0.00007 -0.00003 0.00006 0.00002 2.05373 R63 2.72459 0.00013 0.00012 0.00015 0.00026 2.72485 R64 1.83890 -0.00004 0.00003 -0.00002 0.00001 1.83891 R65 1.83868 -0.00008 0.00016 0.00005 0.00022 1.83890 R66 2.50703 -0.00022 -0.00003 -0.00007 -0.00010 2.50694 R67 2.31200 0.00003 0.00002 -0.00001 0.00001 2.31202 R68 2.74417 -0.00028 0.00007 -0.00026 -0.00019 2.74397 R69 2.05869 -0.00002 0.00000 0.00001 0.00001 2.05871 R70 2.05875 0.00002 -0.00004 0.00002 -0.00003 2.05872 R71 2.06024 0.00000 0.00000 0.00001 0.00001 2.06025 R72 2.89360 0.00000 0.00017 -0.00002 0.00015 2.89375 R73 2.08160 0.00006 0.00000 0.00006 0.00005 2.08165 R74 2.70049 -0.00002 -0.00007 -0.00003 -0.00010 2.70039 R75 2.90292 0.00009 0.00015 0.00005 0.00020 2.90312 R76 2.90956 0.00003 0.00006 -0.00001 0.00005 2.90961 R77 2.06806 0.00001 -0.00003 0.00001 -0.00002 2.06804 R78 2.69124 0.00000 -0.00013 -0.00005 -0.00018 2.69106 R79 2.67014 -0.00002 0.00011 0.00000 0.00011 2.67025 R80 2.91838 0.00001 0.00003 0.00002 0.00004 2.91842 R81 2.06828 0.00002 -0.00004 0.00003 0.00000 2.06828 R82 2.66216 -0.00001 -0.00001 -0.00002 -0.00003 2.66213 R83 2.90641 -0.00006 -0.00007 -0.00002 -0.00009 2.90632 R84 2.07160 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-2.55454 D158 -0.44359 -0.00002 0.00071 -0.00097 -0.00027 -0.44386 D159 1.58198 -0.00008 0.00058 -0.00121 -0.00063 1.58135 D160 0.97076 -0.00004 0.00033 -0.00029 0.00004 0.97080 D161 3.06199 -0.00002 0.00056 -0.00028 0.00028 3.06227 D162 -1.20342 -0.00002 0.00139 0.00012 0.00151 -1.20191 D163 3.03621 -0.00001 0.00031 -0.00019 0.00012 3.03633 D164 -1.15575 0.00001 0.00054 -0.00019 0.00036 -1.15539 D165 0.86203 0.00001 0.00137 0.00022 0.00159 0.86362 D166 -1.15090 -0.00002 0.00047 -0.00017 0.00030 -1.15060 D167 0.94033 0.00000 0.00070 -0.00017 0.00053 0.94086 D168 2.95811 0.00000 0.00153 0.00024 0.00177 2.95987 D169 0.85548 -0.00001 -0.00058 -0.00056 -0.00114 0.85434 D170 2.97559 -0.00004 -0.00070 -0.00057 -0.00127 2.97432 D171 -1.23557 -0.00002 -0.00055 -0.00059 -0.00114 -1.23671 D172 -2.35690 -0.00003 -0.00024 0.00071 0.00046 -2.35644 D173 -0.31447 -0.00001 -0.00062 0.00084 0.00022 -0.31425 D174 1.79248 0.00002 -0.00033 0.00084 0.00051 1.79299 D175 1.85356 -0.00007 -0.00077 0.00062 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0.00029 0.00050 1.08797 D194 -1.03336 0.00000 0.00008 0.00007 0.00015 -1.03321 D195 1.06116 -0.00003 0.00047 0.00010 0.00056 1.06172 D196 -1.00347 0.00004 0.00025 0.00027 0.00052 -1.00295 D197 -3.12429 0.00000 0.00012 0.00005 0.00017 -3.12413 D198 -1.06172 -0.00007 0.00027 -0.00005 0.00022 -1.06150 D199 -3.12634 0.00000 0.00005 0.00013 0.00018 -3.12617 D200 1.03601 -0.00004 -0.00008 -0.00010 -0.00017 1.03584 D201 1.05706 -0.00002 -0.00001 -0.00018 -0.00018 1.05688 D202 -1.01425 -0.00002 -0.00008 -0.00014 -0.00023 -1.01448 D203 -3.07734 -0.00005 0.00014 -0.00001 0.00014 -3.07720 D204 3.01833 0.00004 0.00175 0.00103 0.00278 3.02111 D205 -0.16042 0.00003 0.00132 0.00086 0.00217 -0.15825 D206 -1.19850 0.00001 0.00180 0.00086 0.00266 -1.19584 D207 1.90593 0.00000 0.00137 0.00069 0.00206 1.90799 D208 0.88166 0.00006 0.00168 0.00078 0.00246 0.88412 D209 -2.29709 0.00005 0.00125 0.00060 0.00185 -2.29524 D210 2.95634 0.00000 -0.00021 0.00040 0.00019 2.95653 D211 0.89551 0.00000 -0.00021 0.00046 0.00025 0.89576 D212 -1.12289 0.00000 -0.00023 0.00053 0.00030 -1.12258 D213 0.92718 0.00000 -0.00029 0.00033 0.00004 0.92721 D214 -1.13366 0.00000 -0.00029 0.00039 0.00010 -1.13356 D215 3.13114 0.00000 -0.00031 0.00046 0.00015 3.13129 D216 -1.21722 0.00002 -0.00044 0.00062 0.00019 -1.21703 D217 3.00513 0.00003 -0.00043 0.00068 0.00025 3.00539 D218 0.98674 0.00003 -0.00045 0.00076 0.00031 0.98705 D219 -1.02524 -0.00003 -0.00006 -0.00009 -0.00014 -1.02538 D220 -3.11534 -0.00001 -0.00007 -0.00014 -0.00021 -3.11555 D221 1.06278 0.00002 0.00000 -0.00021 -0.00021 1.06257 D222 -2.80247 0.00001 0.00120 0.00001 0.00122 -2.80125 D223 -0.70144 0.00003 0.00103 0.00018 0.00121 -0.70023 D224 1.33499 0.00002 0.00107 0.00019 0.00126 1.33625 D225 -0.88500 0.00001 0.00058 -0.00006 0.00051 -0.88449 D226 1.18674 0.00000 0.00060 0.00005 0.00064 1.18738 D227 -3.04908 0.00003 0.00031 0.00023 0.00054 -3.04854 D228 1.16942 0.00000 0.00054 -0.00007 0.00047 1.16989 D229 -3.04203 -0.00001 0.00057 0.00003 0.00060 -3.04143 D230 -0.99466 0.00002 0.00028 0.00022 0.00049 -0.99417 D231 -3.05940 0.00000 0.00061 -0.00017 0.00044 -3.05896 D232 -0.98766 -0.00001 0.00063 -0.00006 0.00057 -0.98709 D233 1.05971 0.00002 0.00034 0.00012 0.00047 1.06018 D234 -0.92390 0.00000 0.00055 0.00019 0.00074 -0.92316 D235 1.25097 -0.00001 0.00062 0.00033 0.00094 1.25191 D236 -2.95761 0.00000 0.00062 0.00022 0.00085 -2.95676 D237 -1.14496 -0.00009 -0.00061 -0.00035 -0.00096 -1.14592 D238 0.92981 0.00000 -0.00049 -0.00027 -0.00077 0.92905 D239 3.05218 0.00001 -0.00056 -0.00018 -0.00074 3.05145 D240 3.06519 -0.00008 -0.00058 -0.00047 -0.00106 3.06413 D241 -1.14323 0.00000 -0.00047 -0.00039 -0.00086 -1.14409 D242 0.97915 0.00002 -0.00053 -0.00030 -0.00083 0.97831 D243 1.03709 -0.00011 -0.00054 -0.00065 -0.00120 1.03589 D244 3.11186 -0.00003 -0.00043 -0.00058 -0.00100 3.11086 D245 -1.04895 -0.00001 -0.00049 -0.00048 -0.00097 -1.04992 D246 1.36927 -0.00001 0.00072 -0.00027 0.00045 1.36973 D247 -0.78542 0.00000 0.00050 0.00004 0.00055 -0.78488 D248 -2.83997 0.00000 0.00047 -0.00010 0.00037 -2.83961 D249 0.09409 0.00002 0.00004 -0.00035 -0.00031 0.09378 D250 -3.01112 0.00003 0.00046 -0.00019 0.00027 -3.01085 D251 2.77134 0.00000 0.00140 0.00048 0.00188 2.77322 D252 -1.43611 0.00000 0.00148 0.00050 0.00198 -1.43413 D253 0.70443 0.00003 0.00147 0.00056 0.00203 0.70646 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.029838 0.001800 NO RMS Displacement 0.005074 0.001200 NO Predicted change in Energy=-5.807576D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:20:57 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.426333 1.146732 0.888119 2 6 0 -5.476362 -0.728639 -0.256919 3 6 0 -6.505561 -0.496328 -1.362692 4 6 0 -7.848701 -0.155807 -0.683452 5 6 0 -7.649419 0.858484 0.417101 6 1 0 -6.652757 -1.408503 -1.946363 7 1 0 -8.505036 0.266414 -1.457576 8 1 0 -8.505960 1.380102 0.829707 9 1 0 -5.874155 -1.445640 0.469670 10 8 0 -5.283034 0.536722 0.438882 11 8 0 -4.181023 -1.095259 -0.597492 12 8 0 -6.088025 0.525027 -2.254486 13 1 0 -5.678033 1.234654 -1.729973 14 8 0 -8.361549 -1.395419 -0.195917 15 1 0 -9.214966 -1.236325 0.238028 16 6 0 -6.096629 2.208718 1.885821 17 8 0 -7.178940 2.743889 2.445488 18 8 0 -4.949096 2.547025 2.134374 19 6 0 -6.947910 3.803852 3.402481 20 1 0 -7.938569 4.101797 3.741811 21 1 0 -6.347157 3.432013 4.235159 22 1 0 -6.434025 4.638731 2.921007 23 6 0 -2.596274 -0.455561 -2.282664 24 6 0 -1.385256 -1.556446 -0.503857 25 6 0 -1.638608 -2.799853 -1.377714 26 6 0 -3.116403 -2.841374 -1.875876 27 6 0 -3.737619 -1.429173 -1.914438 28 1 0 -2.056287 -0.854335 -3.146922 29 1 0 -1.471808 -3.678229 -0.736520 30 1 0 -3.061712 -3.206452 -2.910632 31 1 0 -4.547531 -1.379473 -2.641933 32 1 0 -1.989761 -1.646956 0.405653 33 8 0 -1.722208 -0.335958 -1.158102 34 8 0 -0.044364 -1.479335 -0.029022 35 8 0 -0.802961 -2.822155 -2.518306 36 1 0 0.107656 -3.047668 -2.223936 37 8 0 -3.963577 -3.644906 -1.079215 38 1 0 -3.776948 -4.575347 -1.280552 39 6 0 -3.116133 0.931579 -2.632143 40 8 0 -3.361240 1.003094 -3.934449 41 8 0 -3.318731 1.831118 -1.832081 42 6 0 1.710698 0.049784 0.460416 43 6 0 3.765499 -1.157965 0.094980 44 6 0 3.346286 -1.070740 -1.384797 45 6 0 1.883106 -1.483974 -1.576227 46 6 0 0.925044 -0.636514 -0.676331 47 1 0 2.191091 0.945853 0.055035 48 1 0 3.991373 -1.756099 -1.947652 49 1 0 1.629585 -1.321737 -2.626663 50 1 0 0.421284 0.125649 -1.264925 51 1 0 4.062496 -2.175117 0.353778 52 8 0 2.689256 -0.839301 0.993947 53 8 0 4.835628 -0.268766 0.277895 54 8 0 3.449320 0.257470 -1.877862 55 1 0 4.331612 0.575238 -1.617995 56 8 0 1.724192 -2.885171 -1.334704 57 1 0 1.415877 -2.982820 -0.416916 58 6 0 0.702051 0.540810 1.505162 59 8 0 0.602833 0.083412 2.746471 60 8 0 -0.072646 1.417490 1.147184 61 6 0 1.304882 -1.050500 3.320767 62 1 0 1.201162 -1.926365 2.681283 63 1 0 2.355949 -0.814527 3.483341 64 1 0 0.801811 -1.213002 4.274249 65 6 0 7.219284 -0.598228 0.526147 66 6 0 7.549866 1.705142 1.040076 67 6 0 6.230822 1.798604 1.828785 68 6 0 5.824181 0.409850 2.368286 69 6 0 5.859308 -0.623245 1.229518 70 1 0 7.985606 -0.882217 1.264755 71 1 0 5.453620 2.139512 1.137674 72 1 0 6.543790 0.106775 3.137766 73 1 0 5.661208 -1.623364 1.627210 74 1 0 7.741433 2.639037 0.502706 75 8 0 7.498356 0.709793 0.022954 76 8 0 8.564512 1.442631 1.987836 77 1 0 9.424325 1.677066 1.604895 78 8 0 6.326732 2.782904 2.832029 79 1 0 7.123310 2.576318 3.350423 80 8 0 4.557838 0.421429 2.997292 81 1 0 3.894136 0.412028 2.285799 82 6 0 7.277207 -1.605975 -0.631957 83 8 0 8.343191 -1.619820 -1.443936 84 8 0 6.393259 -2.417783 -0.804124 85 6 0 9.518212 -0.814772 -1.245491 86 1 0 10.303494 -1.319205 -1.809895 87 1 0 9.359673 0.192486 -1.632833 88 1 0 9.803591 -0.766953 -0.190847 89 6 0 -4.005163 2.202388 -4.425249 90 1 0 -5.048825 2.205716 -4.102958 91 1 0 -3.487416 3.088607 -4.054525 92 1 0 -3.941321 2.137615 -5.510195 93 19 0 -2.680709 1.625886 0.792338 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1043100 0.0227483 0.0206594 Leave Link 202 at Thu Oct 23 07:20:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8757.4289440039 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:20:57 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 771 774 775 776 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:21:00 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:21:00 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.000263 0.000393 -0.000079 Rot= 1.000000 0.000007 -0.000017 -0.000017 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87290378200 Leave Link 401 at Thu Oct 23 07:21:18 2014, MaxMem= 1048576000 cpu: 141.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09387807054 DIIS: error= 1.08D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09387807054 IErMin= 1 ErrMin= 1.08D-04 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-05 BMatP= 7.67D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=2.53D-03 OVMax= 1.66D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.83D-05 CP: 1.00D+00 E= -3496.09401480789 Delta-E= -0.000136737352 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09401480789 IErMin= 2 ErrMin= 2.00D-05 ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-06 BMatP= 7.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-01 0.104D+01 Coeff: -0.425D-01 0.104D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=4.13D-06 MaxDP=2.92D-04 DE=-1.37D-04 OVMax= 4.75D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.01D-06 CP: 1.00D+00 1.05D+00 E= -3496.09401433996 Delta-E= 0.000000467928 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09401480789 IErMin= 2 ErrMin= 2.00D-05 ErrMax= 3.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-01 0.636D+00 0.409D+00 Coeff: -0.458D-01 0.636D+00 0.409D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=1.97D-04 DE= 4.68D-07 OVMax= 3.82D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.10D-06 CP: 1.00D+00 1.08D+00 5.14D-01 E= -3496.09401711803 Delta-E= -0.000002778070 Rises=F Damp=F DIIS: error= 6.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09401711803 IErMin= 4 ErrMin= 6.90D-06 ErrMax= 6.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-01 0.230D+00 0.213D+00 0.576D+00 Coeff: -0.193D-01 0.230D+00 0.213D+00 0.576D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=5.84D-07 MaxDP=5.92D-05 DE=-2.78D-06 OVMax= 1.52D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.58D-07 CP: 1.00D+00 1.08D+00 5.30D-01 6.79D-01 E= -3496.09401721600 Delta-E= -0.000000097969 Rises=F Damp=F DIIS: error= 4.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09401721600 IErMin= 5 ErrMin= 4.25D-06 ErrMax= 4.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-08 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.712D-02 0.760D-01 0.914D-01 0.387D+00 0.452D+00 Coeff: -0.712D-02 0.760D-01 0.914D-01 0.387D+00 0.452D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=2.57D-05 DE=-9.80D-08 OVMax= 5.71D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 1.08D+00 5.38D-01 7.64D-01 6.23D-01 E= -3496.09401725370 Delta-E= -0.000000037702 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09401725370 IErMin= 6 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 4.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.884D-03 0.598D-02 0.163D-01 0.115D+00 0.220D+00 0.644D+00 Coeff: -0.884D-03 0.598D-02 0.163D-01 0.115D+00 0.220D+00 0.644D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=6.45D-08 MaxDP=7.19D-06 DE=-3.77D-08 OVMax= 1.29D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.19D-08 CP: 1.00D+00 1.08D+00 5.42D-01 7.80D-01 6.59D-01 CP: 7.19D-01 E= -3496.09401725476 Delta-E= -0.000000001053 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09401725476 IErMin= 7 ErrMin= 3.89D-07 ErrMax= 3.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-10 BMatP= 2.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03-0.526D-02-0.585D-03 0.247D-01 0.788D-01 0.373D+00 Coeff-Com: 0.529D+00 Coeff: 0.272D-03-0.526D-02-0.585D-03 0.247D-01 0.788D-01 0.373D+00 Coeff: 0.529D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=2.63D-06 DE=-1.05D-09 OVMax= 4.78D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 1.08D+00 5.43D-01 7.81D-01 6.70D-01 CP: 7.75D-01 6.09D-01 E= -3496.09401725512 Delta-E= -0.000000000367 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09401725512 IErMin= 8 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-11 BMatP= 4.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-03-0.394D-02-0.207D-02 0.334D-02 0.256D-01 0.162D+00 Coeff-Com: 0.325D+00 0.490D+00 Coeff: 0.254D-03-0.394D-02-0.207D-02 0.334D-02 0.256D-01 0.162D+00 Coeff: 0.325D+00 0.490D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=8.73D-09 MaxDP=8.97D-07 DE=-3.67D-10 OVMax= 1.56D-06 SCF Done: E(RB3LYP) = -3496.09401726 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0075 KE= 3.470102468906D+03 PE=-2.568836888957D+04 EE= 9.964743459404D+03 Leave Link 502 at Thu Oct 23 07:24:32 2014, MaxMem= 1048576000 cpu: 1545.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:24:32 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:24:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:25:44 2014, MaxMem= 1048576000 cpu: 572.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.77875735D+00 9.21936802D-01 3.26893770D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062787 -0.000327289 -0.000120547 2 6 0.000124078 0.000164688 0.000056469 3 6 0.000139343 -0.000127850 0.000095842 4 6 -0.000005578 -0.000022585 0.000026600 5 6 -0.000150333 0.000120436 0.000061511 6 1 0.000012197 -0.000031418 -0.000007141 7 1 -0.000035680 0.000013662 0.000008070 8 1 0.000021815 0.000046810 -0.000016967 9 1 -0.000045296 0.000008679 0.000022117 10 8 -0.000075923 -0.000007652 -0.000098170 11 8 -0.000071621 0.000018443 0.000185668 12 8 -0.000141314 0.000150868 -0.000068740 13 1 0.000062501 -0.000038897 -0.000026895 14 8 -0.000041263 0.000023049 -0.000038678 15 1 0.000065401 -0.000004992 -0.000019548 16 6 0.000241550 0.000224163 0.000251578 17 8 0.000071583 -0.000080880 -0.000169414 18 8 0.000320901 -0.000274433 -0.000363527 19 6 0.000043285 -0.000037950 -0.000013834 20 1 -0.000011883 0.000005744 -0.000003883 21 1 -0.000003065 0.000012892 -0.000011895 22 1 -0.000007859 -0.000010816 0.000013806 23 6 0.000652359 0.000193284 0.000370225 24 6 0.000319768 -0.000120288 0.000034095 25 6 0.000326828 0.000116196 -0.000127390 26 6 -0.000008469 0.000143623 -0.000034791 27 6 -0.000257255 -0.000082194 -0.000207495 28 1 -0.000006578 -0.000063464 -0.000045289 29 1 -0.000081154 -0.000047956 0.000032246 30 1 0.000024661 -0.000007866 -0.000020191 31 1 -0.000013249 -0.000001766 0.000036961 32 1 -0.000054568 -0.000000749 0.000001045 33 8 -0.000249180 0.000064012 -0.000208792 34 8 -0.000290686 0.000037770 0.000019091 35 8 -0.000153855 -0.000084347 0.000047000 36 1 -0.000029187 0.000088862 0.000081343 37 8 -0.000001236 -0.000134672 0.000065657 38 1 -0.000018611 0.000066437 -0.000015050 39 6 -0.000410317 -0.000209515 -0.000010966 40 8 0.000109684 0.000034347 -0.000084154 41 8 0.000126189 0.000021373 0.000062499 42 6 0.000019469 -0.000182210 0.000025371 43 6 0.000059056 0.000033872 0.000014971 44 6 -0.000020748 -0.000122956 0.000067286 45 6 -0.000161599 0.000255763 0.000029499 46 6 0.000253902 -0.000088639 -0.000184104 47 1 -0.000012429 0.000061489 -0.000018142 48 1 0.000025173 0.000015653 -0.000024028 49 1 -0.000046586 -0.000043297 -0.000019899 50 1 -0.000063783 0.000042770 0.000004499 51 1 0.000007728 -0.000058133 -0.000018980 52 8 -0.000037166 0.000095149 0.000013466 53 8 -0.000138441 0.000076286 -0.000082594 54 8 0.000097749 0.000075401 -0.000083778 55 1 -0.000036933 -0.000023549 0.000007932 56 8 0.000010361 -0.000102867 0.000118483 57 1 0.000028524 -0.000017175 -0.000088429 58 6 -0.000038678 -0.000117460 0.000257079 59 8 0.000115108 -0.000085695 -0.000073147 60 8 -0.000088273 0.000035379 0.000010905 61 6 -0.000177307 0.000229049 -0.000095922 62 1 0.000021417 -0.000006053 0.000052390 63 1 0.000029448 -0.000016998 -0.000004954 64 1 -0.000005979 -0.000009599 -0.000000809 65 6 -0.000099098 0.000074789 0.000004635 66 6 -0.000001035 0.000020985 0.000087254 67 6 0.000022789 0.000028861 -0.000016528 68 6 -0.000093697 -0.000014724 0.000041671 69 6 0.000180904 -0.000082146 0.000019469 70 1 0.000018143 -0.000007087 0.000034600 71 1 -0.000025667 -0.000003717 -0.000016450 72 1 0.000013696 -0.000014680 0.000003474 73 1 -0.000028021 -0.000012183 -0.000014656 74 1 0.000003490 0.000009098 -0.000006081 75 8 -0.000015784 -0.000032917 -0.000001616 76 8 0.000055709 -0.000012690 -0.000083891 77 1 -0.000056267 0.000002346 0.000030997 78 8 0.000059170 0.000001504 0.000023806 79 1 -0.000057697 0.000002994 -0.000023932 80 8 -0.000049153 0.000025426 -0.000084490 81 1 0.000086464 -0.000009733 0.000034199 82 6 -0.000017613 -0.000014644 0.000069721 83 8 0.000001778 -0.000090411 0.000002881 84 8 0.000051658 0.000072886 -0.000036355 85 6 0.000025113 0.000074715 -0.000037780 86 1 -0.000017596 -0.000022685 -0.000007265 87 1 -0.000003469 -0.000026176 0.000009314 88 1 0.000001617 -0.000019301 -0.000004367 89 6 -0.000090702 0.000046419 0.000087317 90 1 0.000017742 -0.000033650 -0.000020676 91 1 0.000041030 -0.000012866 -0.000044300 92 1 0.000011726 -0.000002490 -0.000019266 93 19 -0.000436017 0.000168138 0.000302754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652359 RMS 0.000112506 Leave Link 716 at Thu Oct 23 07:25:44 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000492033 RMS 0.000084217 Search for a local minimum. Step number 57 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .84217D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 DE= -1.09D-05 DEPred=-5.81D-06 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 4.84D-02 DXNew= 7.1973D-01 1.4508D-01 Trust test= 1.87D+00 RLast= 4.84D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= -1 1 0 1 0 0 0 1 1 0 1 -1 1 0 1 0 1 1 0 -1 ITU= 1 1 1 1 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00081 0.00177 0.00333 0.00374 0.00450 Eigenvalues --- 0.00489 0.00530 0.00550 0.00595 0.00693 Eigenvalues --- 0.00753 0.00846 0.00905 0.01101 0.01228 Eigenvalues --- 0.01342 0.01374 0.01407 0.01457 0.01509 Eigenvalues --- 0.01547 0.01556 0.01576 0.01609 0.01616 Eigenvalues --- 0.01663 0.01702 0.01709 0.01759 0.01943 Eigenvalues --- 0.01962 0.02027 0.02133 0.02168 0.02332 Eigenvalues --- 0.02375 0.02384 0.02487 0.02529 0.02873 Eigenvalues --- 0.02951 0.03033 0.03200 0.03314 0.03478 Eigenvalues --- 0.03623 0.03758 0.03928 0.04127 0.04337 Eigenvalues --- 0.04370 0.04536 0.04591 0.04627 0.04675 Eigenvalues --- 0.04766 0.04835 0.04843 0.04928 0.04959 Eigenvalues --- 0.05055 0.05204 0.05269 0.05323 0.05354 Eigenvalues --- 0.05435 0.05483 0.05512 0.05543 0.05671 Eigenvalues --- 0.05818 0.05908 0.06066 0.06169 0.06392 Eigenvalues --- 0.06540 0.06606 0.06698 0.06734 0.06782 Eigenvalues --- 0.06884 0.06929 0.07067 0.07111 0.07184 Eigenvalues --- 0.07195 0.07376 0.07517 0.07639 0.07762 Eigenvalues --- 0.07828 0.07874 0.08162 0.08649 0.08824 Eigenvalues --- 0.09173 0.09229 0.09445 0.10117 0.10204 Eigenvalues --- 0.10290 0.10321 0.10369 0.10492 0.10623 Eigenvalues --- 0.10768 0.10819 0.10865 0.10947 0.11270 Eigenvalues --- 0.11345 0.11893 0.12368 0.12865 0.13205 Eigenvalues --- 0.13943 0.14590 0.15059 0.15528 0.15612 Eigenvalues --- 0.15923 0.15936 0.15951 0.15960 0.15985 Eigenvalues --- 0.15996 0.15999 0.16000 0.16003 0.16004 Eigenvalues --- 0.16006 0.16010 0.16014 0.16028 0.16045 Eigenvalues --- 0.16059 0.16107 0.16124 0.16245 0.16289 Eigenvalues --- 0.16868 0.17089 0.17307 0.17734 0.17916 Eigenvalues --- 0.18224 0.18491 0.18779 0.19334 0.19736 Eigenvalues --- 0.19852 0.20284 0.20438 0.20560 0.21252 Eigenvalues --- 0.21389 0.22103 0.22353 0.22762 0.23465 Eigenvalues --- 0.24084 0.24574 0.24611 0.24834 0.25006 Eigenvalues --- 0.25138 0.25259 0.25545 0.25624 0.25802 Eigenvalues --- 0.25916 0.26083 0.26272 0.26387 0.26567 Eigenvalues --- 0.26817 0.26939 0.27287 0.27548 0.27963 Eigenvalues --- 0.28299 0.28833 0.28961 0.29251 0.29854 Eigenvalues --- 0.30414 0.31045 0.31184 0.31299 0.31334 Eigenvalues --- 0.31409 0.31509 0.31639 0.31660 0.31702 Eigenvalues --- 0.31756 0.31782 0.31810 0.31916 0.31924 Eigenvalues --- 0.31952 0.32006 0.32074 0.32154 0.32249 Eigenvalues --- 0.32551 0.32994 0.34020 0.34024 0.34028 Eigenvalues --- 0.34058 0.34118 0.34184 0.34229 0.34250 Eigenvalues --- 0.34284 0.34285 0.34332 0.34369 0.34389 Eigenvalues --- 0.34684 0.36129 0.38048 0.38525 0.39180 Eigenvalues --- 0.39557 0.40260 0.40637 0.41505 0.41880 Eigenvalues --- 0.42259 0.42396 0.42814 0.42917 0.43168 Eigenvalues --- 0.43473 0.43638 0.44033 0.44111 0.44353 Eigenvalues --- 0.44454 0.45090 0.45733 0.45827 0.46055 Eigenvalues --- 0.46181 0.46359 0.48099 0.49379 0.50109 Eigenvalues --- 0.52164 0.52790 0.53927 0.54351 0.55173 Eigenvalues --- 0.55788 0.56483 0.57652 0.57695 0.57822 Eigenvalues --- 0.58055 0.58141 0.58235 0.58302 0.62718 Eigenvalues --- 0.73196 0.74594 0.78599 0.94088 0.96455 Eigenvalues --- 0.97528 1.13013 2.39330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-4.19189027D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.14D-05 SmlDif= 1.00D-05 RMS Error= 0.1594885947D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.47807 0.02540 -0.89363 0.07426 0.31591 Iteration 1 RMS(Cart)= 0.00503044 RMS(Int)= 0.00001043 Iteration 2 RMS(Cart)= 0.00013762 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000248 ITry= 1 IFail=0 DXMaxC= 2.86D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53596 0.00007 -0.00006 0.00008 0.00002 2.53598 R2 2.59179 -0.00032 0.00013 -0.00002 0.00011 2.59190 R3 2.82318 0.00005 0.00023 0.00003 0.00026 2.82344 R4 7.13818 0.00012 -0.00349 -0.00031 -0.00380 7.13438 R5 2.88822 -0.00001 0.00000 -0.00012 -0.00012 2.88810 R6 2.07032 0.00003 -0.00004 0.00003 -0.00001 2.07030 R7 2.75320 -0.00034 0.00031 0.00012 0.00044 2.75364 R8 2.62414 -0.00023 0.00004 -0.00041 -0.00036 2.62377 R9 2.91615 0.00008 -0.00029 0.00010 -0.00019 2.91596 R10 2.06526 0.00003 0.00002 0.00001 0.00004 2.06529 R11 2.68102 0.00012 0.00046 0.00002 0.00048 2.68150 R12 2.85325 0.00011 0.00023 0.00001 0.00024 2.85348 R13 2.07725 0.00002 0.00000 0.00002 0.00002 2.07727 R14 2.69731 -0.00004 -0.00033 0.00000 -0.00033 2.69698 R15 2.04928 0.00000 -0.00003 0.00000 -0.00004 2.04924 R16 2.70069 0.00003 0.00025 0.00023 0.00048 2.70117 R17 1.83875 -0.00002 0.00005 0.00003 0.00008 1.83883 R18 1.83405 -0.00007 -0.00003 -0.00003 -0.00006 1.83398 R19 2.51485 -0.00020 0.00007 -0.00012 -0.00005 2.51480 R20 2.30907 -0.00012 -0.00009 -0.00017 -0.00026 2.30882 R21 6.86673 -0.00018 -0.00530 -0.00196 -0.00726 6.85947 R22 2.73373 -0.00003 0.00008 -0.00005 0.00004 2.73377 R23 5.27607 -0.00049 -0.00471 -0.00244 -0.00714 5.26893 R24 2.05739 0.00001 0.00000 0.00001 0.00001 2.05740 R25 2.06363 -0.00001 -0.00001 0.00000 -0.00001 2.06362 R26 2.06397 -0.00002 -0.00001 -0.00001 -0.00002 2.06395 R27 2.91911 0.00004 -0.00035 0.00050 0.00015 2.91926 R28 2.06798 0.00006 0.00012 0.00008 0.00020 2.06817 R29 2.70101 -0.00043 -0.00022 -0.00033 -0.00055 2.70046 R30 2.87620 -0.00006 0.00001 -0.00017 -0.00017 2.87604 R31 2.91157 -0.00006 0.00018 0.00008 0.00026 2.91183 R32 2.07080 0.00003 0.00003 -0.00001 0.00003 2.07083 R33 2.69322 -0.00004 0.00046 0.00021 0.00067 2.69388 R34 2.69205 -0.00039 -0.00041 -0.00011 -0.00052 2.69154 R35 2.94807 0.00010 0.00009 0.00032 0.00041 2.94849 R36 2.07912 0.00004 0.00001 0.00001 0.00002 2.07914 R37 2.67231 -0.00021 0.00014 -0.00017 -0.00002 2.67229 R38 2.91637 -0.00002 0.00011 -0.00004 0.00008 2.91645 R39 2.07611 0.00002 0.00004 0.00003 0.00006 2.07618 R40 2.67116 0.00008 -0.00013 -0.00007 -0.00021 2.67096 R41 2.05943 -0.00001 -0.00007 -0.00002 -0.00009 2.05934 R42 2.71826 -0.00004 0.00050 0.00034 0.00084 2.71910 R43 1.85803 -0.00002 -0.00006 -0.00006 -0.00013 1.85790 R44 1.83322 -0.00006 0.00000 -0.00003 -0.00003 1.83318 R45 2.50785 0.00006 -0.00017 0.00004 -0.00013 2.50773 R46 2.30695 0.00004 0.00014 0.00001 0.00014 2.30709 R47 2.73445 0.00001 0.00002 0.00000 0.00002 2.73446 R48 2.91560 -0.00005 0.00020 -0.00014 0.00006 2.91566 R49 2.06841 0.00005 0.00010 0.00004 0.00014 2.06855 R50 2.69424 -0.00009 -0.00048 -0.00013 -0.00061 2.69362 R51 2.89688 0.00020 0.00012 -0.00010 0.00001 2.89689 R52 2.91109 0.00002 0.00007 -0.00009 -0.00002 2.91107 R53 2.06126 0.00005 -0.00009 0.00001 -0.00008 2.06118 R54 2.71752 0.00007 0.00050 0.00015 0.00066 2.71818 R55 2.65189 -0.00006 -0.00034 -0.00009 -0.00043 2.65146 R56 2.89585 0.00004 -0.00037 0.00004 -0.00033 2.89552 R57 2.07238 0.00002 -0.00001 0.00003 0.00003 2.07241 R58 2.68439 0.00008 0.00006 0.00006 0.00012 2.68451 R59 2.95540 -0.00013 -0.00072 -0.00009 -0.00081 2.95460 R60 2.06492 0.00002 0.00004 0.00002 0.00006 2.06497 R61 2.70366 0.00012 0.00079 0.00009 0.00088 2.70453 R62 2.05373 0.00006 0.00003 0.00007 0.00010 2.05384 R63 2.72485 0.00007 0.00026 0.00014 0.00040 2.72525 R64 1.83891 -0.00004 0.00003 -0.00002 0.00001 1.83892 R65 1.83890 -0.00009 0.00012 0.00000 0.00013 1.83902 R66 2.50694 -0.00015 -0.00012 -0.00016 -0.00027 2.50666 R67 2.31202 0.00008 0.00002 0.00005 0.00007 2.31209 R68 2.74397 -0.00023 -0.00021 -0.00021 -0.00042 2.74356 R69 2.05871 -0.00003 0.00000 0.00002 0.00002 2.05873 R70 2.05872 0.00002 -0.00001 0.00004 0.00003 2.05875 R71 2.06025 0.00000 0.00001 0.00000 0.00001 2.06026 R72 2.89375 -0.00007 0.00004 -0.00004 0.00000 2.89374 R73 2.08165 0.00004 0.00003 0.00004 0.00007 2.08172 R74 2.70039 -0.00001 -0.00009 -0.00004 -0.00013 2.70026 R75 2.90312 0.00002 0.00016 0.00000 0.00016 2.90328 R76 2.90961 0.00000 0.00003 -0.00003 0.00000 2.90961 R77 2.06804 0.00001 -0.00002 0.00001 -0.00001 2.06803 R78 2.69106 0.00003 -0.00007 0.00003 -0.00004 2.69102 R79 2.67025 -0.00003 0.00010 -0.00005 0.00005 2.67030 R80 2.91842 0.00002 0.00002 0.00009 0.00011 2.91854 R81 2.06828 0.00003 0.00000 0.00002 0.00002 2.06829 R82 2.66213 0.00000 -0.00002 0.00000 -0.00002 2.66211 R83 2.90632 -0.00001 -0.00016 0.00012 -0.00004 2.90628 R84 2.07164 0.00002 0.00004 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0.00002 0.00015 0.00009 0.00024 1.08821 D194 -1.03321 0.00000 -0.00025 0.00011 -0.00013 -1.03334 D195 1.06172 -0.00002 -0.00003 0.00036 0.00033 1.06205 D196 -1.00295 0.00001 0.00014 0.00013 0.00027 -1.00268 D197 -3.12413 -0.00001 -0.00026 0.00015 -0.00010 -3.12423 D198 -1.06150 -0.00003 -0.00035 0.00036 0.00001 -1.06149 D199 -3.12617 0.00000 -0.00018 0.00012 -0.00006 -3.12623 D200 1.03584 -0.00002 -0.00057 0.00014 -0.00043 1.03541 D201 1.05688 0.00001 -0.00010 0.00010 0.00000 1.05688 D202 -1.01448 0.00000 -0.00008 0.00013 0.00005 -1.01443 D203 -3.07720 -0.00005 0.00015 0.00013 0.00028 -3.07692 D204 3.02111 0.00001 0.00281 0.00030 0.00311 3.02422 D205 -0.15825 0.00003 0.00245 0.00040 0.00286 -0.15539 D206 -1.19584 -0.00002 0.00261 0.00029 0.00291 -1.19293 D207 1.90799 0.00000 0.00225 0.00040 0.00265 1.91064 D208 0.88412 0.00002 0.00254 0.00025 0.00280 0.88692 D209 -2.29524 0.00004 0.00218 0.00036 0.00254 -2.29269 D210 2.95653 0.00000 0.00006 -0.00009 -0.00003 2.95649 D211 0.89576 0.00000 0.00016 -0.00015 0.00000 0.89576 D212 -1.12258 -0.00001 0.00020 -0.00020 0.00000 -1.12259 D213 0.92721 0.00000 -0.00002 -0.00004 -0.00006 0.92715 D214 -1.13356 0.00001 0.00008 -0.00011 -0.00003 -1.13358 D215 3.13129 0.00000 0.00012 -0.00015 -0.00004 3.13125 D216 -1.21703 0.00001 0.00004 -0.00009 -0.00005 -1.21708 D217 3.00539 0.00001 0.00014 -0.00015 -0.00001 3.00537 D218 0.98705 0.00001 0.00018 -0.00020 -0.00002 0.98703 D219 -1.02538 -0.00001 0.00006 -0.00015 -0.00010 -1.02548 D220 -3.11555 0.00000 0.00003 -0.00011 -0.00008 -3.11563 D221 1.06257 0.00002 0.00003 -0.00001 0.00002 1.06259 D222 -2.80125 0.00000 0.00181 0.00033 0.00214 -2.79912 D223 -0.70023 0.00002 0.00180 0.00034 0.00214 -0.69809 D224 1.33625 0.00001 0.00186 0.00024 0.00210 1.33835 D225 -0.88449 0.00000 0.00017 0.00029 0.00046 -0.88403 D226 1.18738 0.00000 0.00017 0.00024 0.00042 1.18780 D227 -3.04854 0.00002 0.00016 0.00016 0.00032 -3.04822 D228 1.16989 0.00000 0.00011 0.00035 0.00046 1.17035 D229 -3.04143 -0.00001 0.00011 0.00031 0.00042 -3.04101 D230 -0.99417 0.00002 0.00010 0.00022 0.00032 -0.99384 D231 -3.05896 0.00000 0.00006 0.00039 0.00045 -3.05850 D232 -0.98709 -0.00001 0.00007 0.00034 0.00041 -0.98667 D233 1.06018 0.00002 0.00005 0.00026 0.00032 1.06049 D234 -0.92316 0.00000 0.00011 -0.00027 -0.00016 -0.92332 D235 1.25191 -0.00001 0.00032 -0.00034 -0.00002 1.25189 D236 -2.95676 -0.00001 0.00020 -0.00031 -0.00011 -2.95687 D237 -1.14592 -0.00004 -0.00029 -0.00048 -0.00077 -1.14669 D238 0.92905 -0.00001 -0.00028 -0.00032 -0.00060 0.92844 D239 3.05145 0.00001 -0.00018 -0.00028 -0.00046 3.05099 D240 3.06413 -0.00004 -0.00035 -0.00040 -0.00075 3.06338 D241 -1.14409 0.00000 -0.00033 -0.00025 -0.00058 -1.14467 D242 0.97831 0.00001 -0.00024 -0.00020 -0.00044 0.97787 D243 1.03589 -0.00005 -0.00050 -0.00034 -0.00084 1.03505 D244 3.11086 -0.00002 -0.00049 -0.00019 -0.00068 3.11019 D245 -1.04992 0.00000 -0.00039 -0.00014 -0.00053 -1.05045 D246 1.36973 0.00000 0.00039 0.00040 0.00080 1.37052 D247 -0.78488 0.00001 0.00052 0.00024 0.00077 -0.78411 D248 -2.83961 0.00001 0.00041 0.00030 0.00070 -2.83890 D249 0.09378 0.00000 -0.00055 -0.00057 -0.00112 0.09265 D250 -3.01085 -0.00002 -0.00020 -0.00068 -0.00088 -3.01174 D251 2.77322 0.00001 0.00217 0.00060 0.00277 2.77599 D252 -1.43413 0.00000 0.00225 0.00061 0.00285 -1.43128 D253 0.70646 0.00003 0.00232 0.00063 0.00295 0.70941 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.028572 0.001800 NO RMS Displacement 0.005060 0.001200 NO Predicted change in Energy=-6.514562D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:25:45 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.420758 1.148520 0.884490 2 6 0 -5.476718 -0.731077 -0.256790 3 6 0 -6.505927 -0.498421 -1.362391 4 6 0 -7.847794 -0.154832 -0.682406 5 6 0 -7.645092 0.861085 0.416193 6 1 0 -6.654338 -1.410986 -1.945180 7 1 0 -8.504518 0.267327 -1.456251 8 1 0 -8.499914 1.385293 0.829027 9 1 0 -5.877622 -1.443528 0.472548 10 8 0 -5.278806 0.536004 0.435066 11 8 0 -4.183996 -1.107676 -0.595634 12 8 0 -6.088046 0.522170 -2.255305 13 1 0 -5.675223 1.230698 -1.731450 14 8 0 -8.362040 -1.392680 -0.192381 15 1 0 -9.213520 -1.231276 0.244434 16 6 0 -6.089159 2.210457 1.881821 17 8 0 -7.171050 2.750347 2.437696 18 8 0 -4.941230 2.544562 2.133536 19 6 0 -6.938543 3.809355 3.395418 20 1 0 -7.928999 4.111593 3.731548 21 1 0 -6.342059 3.434998 4.230026 22 1 0 -6.419555 4.641993 2.915567 23 6 0 -2.599046 -0.456319 -2.279665 24 6 0 -1.386667 -1.558826 -0.503494 25 6 0 -1.635800 -2.800178 -1.381715 26 6 0 -3.113339 -2.843642 -1.881150 27 6 0 -3.738724 -1.433102 -1.914349 28 1 0 -2.057991 -0.853029 -3.144337 29 1 0 -1.468047 -3.680072 -0.742838 30 1 0 -3.056599 -3.203316 -2.917723 31 1 0 -4.548711 -1.383163 -2.641673 32 1 0 -1.992802 -1.654183 0.404452 33 8 0 -1.725629 -0.336985 -1.154939 34 8 0 -0.047549 -1.477797 -0.025138 35 8 0 -0.799302 -2.817735 -2.521751 36 1 0 0.110666 -3.046040 -2.227755 37 8 0 -3.958404 -3.653918 -1.089290 38 1 0 -3.768783 -4.582629 -1.295672 39 6 0 -3.120370 0.930347 -2.628462 40 8 0 -3.362831 1.003250 -3.931118 41 8 0 -3.326355 1.828380 -1.827458 42 6 0 1.709580 0.049269 0.463937 43 6 0 3.763870 -1.158474 0.095561 44 6 0 3.342903 -1.070876 -1.383687 45 6 0 1.879538 -1.483727 -1.573127 46 6 0 0.922913 -0.635778 -0.672905 47 1 0 2.189173 0.945800 0.058434 48 1 0 3.987187 -1.756369 -1.947325 49 1 0 1.624247 -1.322713 -2.623354 50 1 0 0.419483 0.127215 -1.260806 51 1 0 4.060747 -2.175747 0.353843 52 8 0 2.688447 -0.839797 0.996061 53 8 0 4.833831 -0.269211 0.277407 54 8 0 3.445864 0.257355 -1.876886 55 1 0 4.328126 0.575163 -1.616952 56 8 0 1.721914 -2.885011 -1.328532 57 1 0 1.403460 -2.979344 -0.413794 58 6 0 0.701884 0.540037 1.509732 59 8 0 0.602462 0.081042 2.750280 60 8 0 -0.071530 1.418516 1.153266 61 6 0 1.305696 -1.052185 3.323918 62 1 0 1.202120 -1.928294 2.684727 63 1 0 2.356767 -0.815531 3.485572 64 1 0 0.803648 -1.215100 4.277875 65 6 0 7.218274 -0.596059 0.523868 66 6 0 7.546937 1.706842 1.040515 67 6 0 6.228233 1.798099 1.830046 68 6 0 5.822842 0.408317 2.368013 69 6 0 5.858780 -0.623431 1.228079 70 1 0 7.985336 -0.880176 1.261712 71 1 0 5.450382 2.139242 1.139766 72 1 0 6.542824 0.104970 3.137069 73 1 0 5.662081 -1.624346 1.624464 74 1 0 7.737359 2.641627 0.504300 75 8 0 7.495775 0.712784 0.022143 76 8 0 8.562471 1.443982 1.987268 77 1 0 9.421627 1.681499 1.604833 78 8 0 6.323916 2.781163 2.834509 79 1 0 7.120888 2.574416 3.352204 80 8 0 4.556665 0.418331 2.997218 81 1 0 3.892818 0.408522 2.285878 82 6 0 7.276798 -1.602596 -0.635367 83 8 0 8.343889 -1.616772 -1.445879 84 8 0 6.392454 -2.413464 -0.809727 85 6 0 9.518969 -0.812231 -1.245516 86 1 0 10.304069 -1.315376 -1.811298 87 1 0 9.360514 0.196034 -1.630190 88 1 0 9.804420 -0.767311 -0.190743 89 6 0 -4.007873 2.201907 -4.422032 90 1 0 -5.052014 2.203338 -4.101315 91 1 0 -3.491863 3.088644 -4.050129 92 1 0 -3.942336 2.137873 -5.506922 93 19 0 -2.676464 1.623108 0.793459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1043101 0.0227621 0.0206698 Leave Link 202 at Thu Oct 23 07:25:45 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8758.6124626827 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:25:45 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.87D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 771 774 775 775 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:25:48 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:25:48 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.000157 -0.000545 0.000290 Rot= 1.000000 -0.000022 -0.000009 -0.000031 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87274674737 Leave Link 401 at Thu Oct 23 07:26:06 2014, MaxMem= 1048576000 cpu: 141.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09383536417 DIIS: error= 1.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09383536417 IErMin= 1 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 1.03D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.903 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=2.07D-03 OVMax= 1.71D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.14D-05 CP: 1.00D+00 E= -3496.09402193118 Delta-E= -0.000186567015 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09402193118 IErMin= 2 ErrMin= 2.27D-05 ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-06 BMatP= 1.03D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.419D-01 0.104D+01 Coeff: -0.419D-01 0.104D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=3.60D-04 DE=-1.87D-04 OVMax= 6.14D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.05D-06 CP: 1.00D+00 1.05D+00 E= -3496.09402076123 Delta-E= 0.000001169947 Rises=F Damp=F DIIS: error= 4.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09402193118 IErMin= 2 ErrMin= 2.27D-05 ErrMax= 4.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-06 BMatP= 2.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-01 0.639D+00 0.408D+00 Coeff: -0.468D-01 0.639D+00 0.408D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=2.44D-04 DE= 1.17D-06 OVMax= 5.17D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 1.07D+00 4.82D-01 E= -3496.09402517334 Delta-E= -0.000004412102 Rises=F Damp=F DIIS: error= 8.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09402517334 IErMin= 4 ErrMin= 8.50D-06 ErrMax= 8.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 2.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-01 0.231D+00 0.214D+00 0.573D+00 Coeff: -0.192D-01 0.231D+00 0.214D+00 0.573D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=7.56D-07 MaxDP=7.59D-05 DE=-4.41D-06 OVMax= 2.10D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.79D-07 CP: 1.00D+00 1.07D+00 4.94D-01 6.18D-01 E= -3496.09402532590 Delta-E= -0.000000152566 Rises=F Damp=F DIIS: error= 5.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09402532590 IErMin= 5 ErrMin= 5.28D-06 ErrMax= 5.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-08 BMatP= 2.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.689D-02 0.769D-01 0.937D-01 0.395D+00 0.442D+00 Coeff: -0.689D-02 0.769D-01 0.937D-01 0.395D+00 0.442D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=3.25D-05 DE=-1.53D-07 OVMax= 7.29D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.07D+00 5.05D-01 7.31D-01 5.89D-01 E= -3496.09402539612 Delta-E= -0.000000070220 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09402539612 IErMin= 6 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-09 BMatP= 8.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-02 0.129D-01 0.244D-01 0.138D+00 0.214D+00 0.612D+00 Coeff: -0.139D-02 0.129D-01 0.244D-01 0.138D+00 0.214D+00 0.612D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=7.31D-08 MaxDP=7.96D-06 DE=-7.02D-08 OVMax= 1.29D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.04D-08 CP: 1.00D+00 1.07D+00 5.09D-01 7.42D-01 6.18D-01 CP: 7.21D-01 E= -3496.09402539794 Delta-E= -0.000000001814 Rises=F Damp=F DIIS: error= 3.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09402539794 IErMin= 7 ErrMin= 3.81D-07 ErrMax= 3.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-10 BMatP= 2.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-03-0.399D-02 0.696D-03 0.231D-01 0.589D-01 0.334D+00 Coeff-Com: 0.587D+00 Coeff: 0.176D-03-0.399D-02 0.696D-03 0.231D-01 0.589D-01 0.334D+00 Coeff: 0.587D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=2.73D-06 DE=-1.81D-09 OVMax= 6.21D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 1.08D+00 5.09D-01 7.43D-01 6.29D-01 CP: 7.73D-01 6.53D-01 E= -3496.09402539819 Delta-E= -0.000000000258 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09402539819 IErMin= 8 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-11 BMatP= 4.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-03-0.360D-02-0.158D-02 0.284D-02 0.182D-01 0.152D+00 Coeff-Com: 0.357D+00 0.475D+00 Coeff: 0.221D-03-0.360D-02-0.158D-02 0.284D-02 0.182D-01 0.152D+00 Coeff: 0.357D+00 0.475D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=9.61D-07 DE=-2.58D-10 OVMax= 2.95D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.49D-09 CP: 1.00D+00 1.08D+00 5.09D-01 7.44D-01 6.29D-01 CP: 7.87D-01 6.93D-01 5.92D-01 E= -3496.09402539786 Delta-E= 0.000000000331 Rises=F Damp=F DIIS: error= 4.80D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3496.09402539819 IErMin= 9 ErrMin= 4.80D-08 ErrMax= 4.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-12 BMatP= 6.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.978D-04-0.146D-02-0.986D-03-0.180D-02 0.157D-02 0.368D-01 Coeff-Com: 0.118D+00 0.276D+00 0.571D+00 Coeff: 0.978D-04-0.146D-02-0.986D-03-0.180D-02 0.157D-02 0.368D-01 Coeff: 0.118D+00 0.276D+00 0.571D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=3.31D-09 MaxDP=3.17D-07 DE= 3.31D-10 OVMax= 8.10D-07 SCF Done: E(RB3LYP) = -3496.09402540 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0075 KE= 3.470105617749D+03 PE=-2.569071779069D+04 EE= 9.965905684863D+03 Leave Link 502 at Thu Oct 23 07:29:41 2014, MaxMem= 1048576000 cpu: 1714.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:29:42 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:29:42 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:30:53 2014, MaxMem= 1048576000 cpu: 570.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.77020883D+00 9.26163597D-01 3.21680667D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135128 -0.000252861 0.000049056 2 6 0.000157661 0.000057450 0.000136866 3 6 0.000168400 0.000004304 -0.000045862 4 6 -0.000019308 0.000058241 0.000042621 5 6 -0.000106423 0.000084323 -0.000057626 6 1 -0.000032859 -0.000014519 -0.000001862 7 1 -0.000011195 0.000013395 -0.000003175 8 1 0.000002025 0.000012101 -0.000007324 9 1 -0.000050625 0.000010139 0.000016100 10 8 -0.000123749 -0.000030569 -0.000120149 11 8 -0.000090026 0.000077866 0.000039707 12 8 -0.000120009 0.000001901 0.000015831 13 1 0.000039618 -0.000021879 -0.000037093 14 8 -0.000050579 -0.000044394 0.000001872 15 1 0.000034325 -0.000001993 -0.000013934 16 6 0.000014786 0.000114352 0.000124293 17 8 0.000073557 -0.000014278 -0.000068923 18 8 0.000484867 -0.000227032 -0.000351922 19 6 0.000016580 -0.000031972 -0.000024257 20 1 -0.000008389 0.000003445 -0.000003221 21 1 -0.000001266 0.000008658 -0.000008181 22 1 -0.000005380 -0.000005923 0.000011817 23 6 0.000600312 0.000271855 0.000127863 24 6 0.000277126 -0.000038226 -0.000036074 25 6 0.000260298 0.000108907 -0.000077297 26 6 -0.000043950 0.000107983 -0.000072690 27 6 -0.000234279 -0.000112092 -0.000021381 28 1 -0.000022272 -0.000040628 -0.000008701 29 1 -0.000053916 -0.000032518 0.000008367 30 1 0.000038902 -0.000025773 0.000002878 31 1 -0.000019723 0.000002351 0.000013047 32 1 -0.000044061 0.000024329 -0.000026502 33 8 -0.000252878 -0.000041162 -0.000053551 34 8 -0.000109104 -0.000008895 0.000011334 35 8 -0.000143321 -0.000076019 0.000035679 36 1 -0.000022399 0.000059814 0.000115921 37 8 -0.000000579 -0.000103355 0.000048597 38 1 -0.000016211 0.000043362 -0.000015315 39 6 -0.000452222 -0.000195343 0.000013635 40 8 0.000125835 0.000004685 -0.000091769 41 8 0.000200592 0.000056350 -0.000006935 42 6 -0.000062201 -0.000076211 -0.000047730 43 6 -0.000035190 0.000048765 0.000048524 44 6 0.000007085 -0.000045313 0.000022016 45 6 -0.000083361 0.000024000 0.000023899 46 6 0.000091403 -0.000079735 -0.000104665 47 1 0.000019313 0.000013569 0.000009551 48 1 0.000014534 0.000017885 -0.000015375 49 1 -0.000012146 -0.000026166 -0.000014506 50 1 -0.000044229 0.000002033 -0.000001010 51 1 0.000024962 -0.000061826 -0.000011303 52 8 0.000051223 0.000019322 -0.000031631 53 8 0.000001945 0.000110415 -0.000024861 54 8 0.000072318 0.000044501 -0.000044144 55 1 -0.000027064 -0.000028278 -0.000006283 56 8 -0.000064858 0.000083380 0.000062060 57 1 0.000067518 -0.000052314 -0.000067150 58 6 0.000041107 -0.000011875 0.000239369 59 8 0.000056184 -0.000017624 -0.000066288 60 8 -0.000072617 -0.000034685 -0.000004731 61 6 -0.000124054 0.000116279 -0.000040083 62 1 0.000017504 -0.000001034 0.000038408 63 1 0.000017516 -0.000019535 -0.000001806 64 1 -0.000008148 -0.000000277 -0.000003934 65 6 -0.000081170 0.000014741 0.000031356 66 6 0.000025003 0.000024229 0.000099307 67 6 0.000024870 0.000002177 -0.000029864 68 6 -0.000012793 0.000025243 0.000049394 69 6 0.000067886 -0.000108343 -0.000053089 70 1 -0.000006606 0.000008381 0.000035014 71 1 -0.000021648 -0.000002925 -0.000012565 72 1 0.000017896 -0.000007177 -0.000009279 73 1 -0.000026202 -0.000009268 0.000006593 74 1 -0.000001820 0.000008955 -0.000008216 75 8 0.000010551 -0.000037094 -0.000061420 76 8 0.000015402 0.000006059 -0.000055444 77 1 -0.000035968 -0.000009881 0.000011729 78 8 0.000040370 0.000002633 0.000017487 79 1 -0.000043635 0.000004074 -0.000012982 80 8 -0.000052270 0.000015498 -0.000060360 81 1 0.000073514 -0.000017292 0.000029477 82 6 -0.000047484 -0.000019467 0.000057938 83 8 0.000046808 -0.000031484 0.000001868 84 8 0.000007448 0.000056057 -0.000006117 85 6 -0.000010527 0.000044497 -0.000025136 86 1 -0.000006863 -0.000008061 -0.000002169 87 1 -0.000008046 -0.000008493 0.000001038 88 1 0.000003070 -0.000010285 0.000000483 89 6 -0.000086904 0.000037930 0.000080519 90 1 0.000020609 -0.000016334 -0.000014215 91 1 0.000026741 -0.000008499 -0.000027758 92 1 0.000012408 -0.000002008 -0.000018795 93 19 -0.000494673 0.000214483 0.000355143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600312 RMS 0.000097117 Leave Link 716 at Thu Oct 23 07:30:53 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000536820 RMS 0.000052759 Search for a local minimum. Step number 58 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .52759D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= -8.14D-06 DEPred=-6.51D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-02 DXNew= 7.1973D-01 1.7571D-01 Trust test= 1.25D+00 RLast= 5.86D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 -1 1 0 1 0 0 0 1 1 0 1 -1 1 0 1 0 1 1 0 ITU= -1 1 1 1 1 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00110 0.00167 0.00298 0.00357 0.00452 Eigenvalues --- 0.00497 0.00531 0.00549 0.00621 0.00693 Eigenvalues --- 0.00752 0.00848 0.00881 0.01117 0.01219 Eigenvalues --- 0.01339 0.01373 0.01408 0.01457 0.01508 Eigenvalues --- 0.01538 0.01547 0.01574 0.01611 0.01612 Eigenvalues --- 0.01646 0.01703 0.01709 0.01754 0.01935 Eigenvalues --- 0.01954 0.02025 0.02092 0.02168 0.02286 Eigenvalues --- 0.02343 0.02393 0.02480 0.02525 0.02869 Eigenvalues --- 0.02955 0.03030 0.03191 0.03315 0.03481 Eigenvalues --- 0.03640 0.03738 0.03926 0.04128 0.04349 Eigenvalues --- 0.04371 0.04532 0.04595 0.04619 0.04681 Eigenvalues --- 0.04757 0.04833 0.04844 0.04928 0.04953 Eigenvalues --- 0.05061 0.05198 0.05264 0.05325 0.05376 Eigenvalues --- 0.05425 0.05488 0.05523 0.05550 0.05671 Eigenvalues --- 0.05825 0.05945 0.06096 0.06122 0.06393 Eigenvalues --- 0.06539 0.06601 0.06727 0.06750 0.06782 Eigenvalues --- 0.06872 0.06926 0.07069 0.07125 0.07182 Eigenvalues --- 0.07190 0.07368 0.07513 0.07652 0.07765 Eigenvalues --- 0.07831 0.07876 0.08205 0.08634 0.08797 Eigenvalues --- 0.09162 0.09207 0.09445 0.10048 0.10203 Eigenvalues --- 0.10295 0.10319 0.10363 0.10500 0.10649 Eigenvalues --- 0.10767 0.10816 0.10867 0.10932 0.11033 Eigenvalues --- 0.11320 0.11889 0.12287 0.12781 0.13190 Eigenvalues --- 0.13877 0.14640 0.15080 0.15523 0.15653 Eigenvalues --- 0.15882 0.15944 0.15951 0.15963 0.15985 Eigenvalues --- 0.15996 0.15997 0.16000 0.16001 0.16004 Eigenvalues --- 0.16007 0.16008 0.16014 0.16028 0.16046 Eigenvalues --- 0.16069 0.16098 0.16121 0.16243 0.16288 Eigenvalues --- 0.16840 0.17085 0.17381 0.17746 0.17996 Eigenvalues --- 0.18181 0.18440 0.18776 0.19350 0.19718 Eigenvalues --- 0.19830 0.20312 0.20441 0.20562 0.21269 Eigenvalues --- 0.21403 0.22082 0.22336 0.22499 0.23406 Eigenvalues --- 0.24059 0.24517 0.24658 0.24847 0.25013 Eigenvalues --- 0.25130 0.25238 0.25518 0.25609 0.25773 Eigenvalues --- 0.25882 0.26062 0.26297 0.26345 0.26565 Eigenvalues --- 0.26815 0.26938 0.27322 0.27523 0.27909 Eigenvalues --- 0.28320 0.28717 0.28909 0.29301 0.29741 Eigenvalues --- 0.30374 0.31013 0.31174 0.31310 0.31370 Eigenvalues --- 0.31408 0.31516 0.31646 0.31683 0.31739 Eigenvalues --- 0.31756 0.31783 0.31804 0.31903 0.31935 Eigenvalues --- 0.31949 0.32003 0.32083 0.32156 0.32220 Eigenvalues --- 0.32645 0.33312 0.34010 0.34024 0.34043 Eigenvalues --- 0.34058 0.34142 0.34192 0.34230 0.34250 Eigenvalues --- 0.34272 0.34308 0.34343 0.34377 0.34398 Eigenvalues --- 0.35079 0.36110 0.37460 0.38526 0.39168 Eigenvalues --- 0.39564 0.40007 0.40641 0.41602 0.41921 Eigenvalues --- 0.42318 0.42397 0.42817 0.43097 0.43225 Eigenvalues --- 0.43533 0.43646 0.43910 0.44165 0.44308 Eigenvalues --- 0.44445 0.45180 0.45731 0.45820 0.46047 Eigenvalues --- 0.46255 0.46368 0.48218 0.49332 0.50262 Eigenvalues --- 0.51339 0.52795 0.54031 0.54432 0.54965 Eigenvalues --- 0.55809 0.56384 0.57652 0.57661 0.57748 Eigenvalues --- 0.58054 0.58127 0.58229 0.58302 0.61521 Eigenvalues --- 0.73108 0.74202 0.77481 0.94090 0.96367 Eigenvalues --- 0.97452 1.13057 2.14029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-2.45080279D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.41D-05 SmlDif= 1.00D-05 RMS Error= 0.1215653039D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.19444 0.24826 -0.61160 -0.19370 0.36259 Iteration 1 RMS(Cart)= 0.00332811 RMS(Int)= 0.00000472 Iteration 2 RMS(Cart)= 0.00001014 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 ITry= 1 IFail=0 DXMaxC= 1.51D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53598 0.00009 -0.00003 0.00007 0.00004 2.53602 R2 2.59190 -0.00013 -0.00019 -0.00008 -0.00026 2.59163 R3 2.82344 0.00004 0.00013 -0.00003 0.00010 2.82354 R4 7.13438 0.00008 -0.00124 -0.00198 -0.00323 7.13115 R5 2.88810 0.00004 -0.00011 0.00014 0.00002 2.88813 R6 2.07030 0.00002 0.00003 -0.00001 0.00002 2.07032 R7 2.75364 -0.00017 -0.00049 0.00006 -0.00043 2.75321 R8 2.62377 -0.00011 0.00020 -0.00002 0.00018 2.62395 R9 2.91596 0.00006 0.00001 0.00008 0.00009 2.91605 R10 2.06529 0.00002 0.00006 -0.00001 0.00004 2.06534 R11 2.68150 -0.00002 0.00031 -0.00006 0.00025 2.68175 R12 2.85348 0.00000 0.00016 -0.00004 0.00012 2.85360 R13 2.07727 0.00001 0.00000 -0.00001 -0.00001 2.07726 R14 2.69698 0.00004 -0.00015 0.00009 -0.00006 2.69692 R15 2.04924 0.00000 -0.00003 -0.00001 -0.00005 2.04919 R16 2.70117 0.00006 0.00022 -0.00002 0.00020 2.70137 R17 1.83883 -0.00002 0.00001 0.00002 0.00003 1.83886 R18 1.83398 -0.00004 -0.00006 0.00003 -0.00003 1.83396 R19 2.51480 -0.00012 -0.00014 0.00011 -0.00003 2.51477 R20 2.30882 0.00002 -0.00019 0.00014 -0.00005 2.30877 R21 6.85947 -0.00016 -0.00264 -0.00393 -0.00656 6.85291 R22 2.73377 -0.00003 -0.00002 -0.00005 -0.00007 2.73370 R23 5.26893 -0.00054 -0.00283 -0.00478 -0.00760 5.26133 R24 2.05740 0.00001 0.00001 0.00000 0.00002 2.05742 R25 2.06362 -0.00001 -0.00001 0.00001 0.00000 2.06362 R26 2.06395 -0.00001 -0.00001 0.00001 0.00000 2.06395 R27 2.91926 0.00020 0.00026 0.00030 0.00056 2.91982 R28 2.06817 0.00001 0.00009 -0.00001 0.00009 2.06826 R29 2.70046 -0.00022 -0.00065 -0.00014 -0.00079 2.69967 R30 2.87604 -0.00004 0.00001 -0.00014 -0.00013 2.87591 R31 2.91183 -0.00009 -0.00004 0.00004 0.00001 2.91184 R32 2.07083 0.00000 0.00008 -0.00005 0.00002 2.07085 R33 2.69388 -0.00003 0.00034 0.00005 0.00038 2.69427 R34 2.69154 -0.00018 -0.00055 0.00011 -0.00044 2.69110 R35 2.94849 0.00008 0.00018 0.00020 0.00038 2.94886 R36 2.07914 0.00002 0.00010 -0.00004 0.00006 2.07920 R37 2.67229 -0.00022 -0.00023 -0.00007 -0.00030 2.67199 R38 2.91645 0.00001 -0.00010 -0.00009 -0.00020 2.91625 R39 2.07618 0.00001 0.00003 -0.00002 0.00002 2.07619 R40 2.67096 0.00006 0.00013 -0.00001 0.00012 2.67108 R41 2.05934 0.00001 -0.00001 -0.00003 -0.00003 2.05931 R42 2.71910 -0.00005 0.00024 0.00025 0.00048 2.71958 R43 1.85790 0.00000 -0.00001 -0.00001 -0.00002 1.85788 R44 1.83318 -0.00004 -0.00004 0.00002 -0.00003 1.83316 R45 2.50773 0.00005 -0.00001 0.00000 -0.00001 2.50771 R46 2.30709 0.00000 0.00006 0.00001 0.00006 2.30715 R47 2.73446 0.00002 0.00006 0.00004 0.00010 2.73456 R48 2.91566 0.00000 -0.00001 0.00009 0.00007 2.91574 R49 2.06855 0.00002 0.00017 -0.00005 0.00012 2.06867 R50 2.69362 -0.00001 -0.00030 -0.00010 -0.00040 2.69322 R51 2.89689 0.00016 0.00021 0.00007 0.00028 2.89717 R52 2.91107 0.00003 0.00014 -0.00003 0.00011 2.91119 R53 2.06118 0.00006 -0.00003 -0.00001 -0.00004 2.06114 R54 2.71818 0.00000 0.00023 0.00011 0.00034 2.71852 R55 2.65146 0.00001 -0.00014 0.00003 -0.00011 2.65135 R56 2.89552 0.00005 -0.00014 0.00003 -0.00010 2.89542 R57 2.07241 0.00001 0.00000 -0.00001 -0.00001 2.07240 R58 2.68451 0.00004 0.00012 0.00003 0.00015 2.68465 R59 2.95460 -0.00005 -0.00075 -0.00004 -0.00078 2.95381 R60 2.06497 0.00001 0.00000 0.00000 0.00000 2.06498 R61 2.70453 -0.00003 0.00046 -0.00002 0.00043 2.70497 R62 2.05384 0.00002 0.00007 -0.00004 0.00003 2.05386 R63 2.72525 0.00000 0.00034 -0.00002 0.00032 2.72557 R64 1.83892 -0.00004 0.00000 0.00001 0.00001 1.83893 R65 1.83902 -0.00008 -0.00007 0.00005 -0.00001 1.83901 R66 2.50666 -0.00009 -0.00027 0.00003 -0.00024 2.50643 R67 2.31209 0.00002 0.00005 0.00000 0.00005 2.31213 R68 2.74356 -0.00012 -0.00048 -0.00001 -0.00049 2.74307 R69 2.05873 -0.00002 0.00002 0.00001 0.00003 2.05875 R70 2.05875 0.00001 0.00004 0.00000 0.00004 2.05879 R71 2.06026 0.00000 0.00001 0.00000 0.00001 2.06027 R72 2.89374 -0.00011 -0.00004 -0.00010 -0.00014 2.89360 R73 2.08172 0.00002 0.00008 -0.00003 0.00005 2.08177 R74 2.70026 0.00000 -0.00010 0.00001 -0.00010 2.70017 R75 2.90328 -0.00004 0.00007 -0.00004 0.00003 2.90331 R76 2.90961 -0.00001 -0.00005 -0.00004 -0.00009 2.90952 R77 2.06803 0.00001 -0.00001 -0.00001 -0.00001 2.06801 R78 2.69102 0.00004 0.00005 0.00009 0.00015 2.69117 R79 2.67030 -0.00004 -0.00003 0.00000 -0.00004 2.67027 R80 2.91854 0.00001 0.00007 0.00001 0.00007 2.91861 R81 2.06829 0.00002 0.00003 -0.00001 0.00002 2.06831 R82 2.66211 0.00001 -0.00002 0.00004 0.00002 2.66213 R83 2.90628 0.00001 -0.00003 0.00002 0.00000 2.90627 R84 2.07168 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1.08803 D194 -1.03334 -0.00001 -0.00001 -0.00047 -0.00048 -1.03382 D195 1.06205 -0.00003 0.00009 -0.00058 -0.00049 1.06156 D196 -1.00268 -0.00001 0.00031 -0.00045 -0.00014 -1.00282 D197 -3.12423 -0.00002 0.00001 -0.00045 -0.00044 -3.12467 D198 -1.06149 -0.00001 -0.00017 -0.00054 -0.00071 -1.06220 D199 -3.12623 0.00001 0.00005 -0.00041 -0.00036 -3.12659 D200 1.03541 0.00000 -0.00025 -0.00041 -0.00066 1.03475 D201 1.05688 0.00002 -0.00005 0.00018 0.00013 1.05701 D202 -1.01443 0.00001 0.00005 0.00025 0.00029 -1.01413 D203 -3.07692 -0.00003 0.00025 0.00013 0.00038 -3.07654 D204 3.02422 -0.00001 0.00234 -0.00009 0.00225 3.02647 D205 -0.15539 0.00002 0.00190 0.00048 0.00237 -0.15302 D206 -1.19293 -0.00003 0.00210 -0.00009 0.00201 -1.19093 D207 1.91064 0.00000 0.00166 0.00047 0.00213 1.91277 D208 0.88692 -0.00002 0.00198 0.00001 0.00199 0.88890 D209 -2.29269 0.00001 0.00153 0.00058 0.00211 -2.29058 D210 2.95649 0.00000 0.00026 -0.00031 -0.00004 2.95645 D211 0.89576 0.00000 0.00036 -0.00030 0.00005 0.89582 D212 -1.12259 -0.00001 0.00042 -0.00035 0.00007 -1.12252 D213 0.92715 0.00001 0.00027 -0.00026 0.00001 0.92716 D214 -1.13358 0.00001 0.00037 -0.00026 0.00011 -1.13347 D215 3.13125 0.00000 0.00043 -0.00030 0.00013 3.13138 D216 -1.21708 0.00001 0.00046 -0.00040 0.00005 -1.21703 D217 3.00537 0.00001 0.00055 -0.00040 0.00015 3.00552 D218 0.98703 0.00001 0.00061 -0.00044 0.00017 0.98719 D219 -1.02548 0.00000 -0.00018 0.00020 0.00002 -1.02545 D220 -3.11563 0.00001 -0.00015 0.00024 0.00009 -3.11553 D221 1.06259 0.00002 -0.00018 0.00028 0.00010 1.06268 D222 -2.79912 -0.00001 0.00113 0.00012 0.00125 -2.79787 D223 -0.69809 0.00001 0.00128 0.00004 0.00132 -0.69677 D224 1.33835 0.00000 0.00128 0.00002 0.00130 1.33965 D225 -0.88403 -0.00001 0.00011 -0.00007 0.00004 -0.88398 D226 1.18780 0.00000 0.00021 -0.00013 0.00007 1.18788 D227 -3.04822 0.00002 0.00034 -0.00004 0.00030 -3.04792 D228 1.17035 -0.00001 0.00008 -0.00006 0.00002 1.17036 D229 -3.04101 -0.00001 0.00017 -0.00013 0.00005 -3.04096 D230 -0.99384 0.00002 0.00030 -0.00003 0.00027 -0.99357 D231 -3.05850 -0.00001 -0.00003 -0.00005 -0.00008 -3.05858 D232 -0.98667 -0.00001 0.00007 -0.00012 -0.00005 -0.98672 D233 1.06049 0.00001 0.00020 -0.00002 0.00018 1.06067 D234 -0.92332 -0.00001 -0.00064 -0.00018 -0.00082 -0.92414 D235 1.25189 -0.00001 -0.00043 -0.00019 -0.00062 1.25127 D236 -2.95687 -0.00001 -0.00059 -0.00020 -0.00079 -2.95767 D237 -1.14669 0.00000 -0.00072 0.00049 -0.00022 -1.14691 D238 0.92844 -0.00001 -0.00049 0.00039 -0.00011 0.92834 D239 3.05099 0.00000 -0.00033 0.00043 0.00010 3.05109 D240 3.06338 0.00000 -0.00086 0.00055 -0.00031 3.06307 D241 -1.14467 -0.00001 -0.00064 0.00045 -0.00019 -1.14486 D242 0.97787 0.00001 -0.00048 0.00049 0.00001 0.97789 D243 1.03505 -0.00001 -0.00103 0.00049 -0.00054 1.03451 D244 3.11019 -0.00001 -0.00080 0.00038 -0.00042 3.10976 D245 -1.05045 0.00000 -0.00064 0.00042 -0.00022 -1.05067 D246 1.37052 0.00001 -0.00001 0.00043 0.00043 1.37095 D247 -0.78411 0.00001 0.00025 0.00047 0.00072 -0.78339 D248 -2.83890 0.00001 0.00013 0.00047 0.00060 -2.83830 D249 0.09265 -0.00003 -0.00133 -0.00041 -0.00174 0.09092 D250 -3.01174 -0.00005 -0.00090 -0.00096 -0.00186 -3.01360 D251 2.77599 0.00001 0.00165 0.00090 0.00255 2.77854 D252 -1.43128 0.00000 0.00168 0.00090 0.00258 -1.42870 D253 0.70941 0.00001 0.00177 0.00094 0.00270 0.71211 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000053 0.000300 YES Maximum Displacement 0.015147 0.001800 NO RMS Displacement 0.003325 0.001200 NO Predicted change in Energy=-3.726359D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:30:54 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.420380 1.147085 0.883755 2 6 0 -5.477855 -0.732880 -0.258488 3 6 0 -6.505821 -0.497080 -1.364597 4 6 0 -7.847905 -0.153024 -0.685174 5 6 0 -7.644793 0.862301 0.413984 6 1 0 -6.654626 -1.408667 -1.948858 7 1 0 -8.503997 0.270171 -1.458981 8 1 0 -8.498788 1.389159 0.825089 9 1 0 -5.880445 -1.446603 0.468688 10 8 0 -5.279067 0.532011 0.436633 11 8 0 -4.185181 -1.110487 -0.596777 12 8 0 -6.086948 0.524686 -2.255914 13 1 0 -5.670664 1.230695 -1.731372 14 8 0 -8.363269 -1.390890 -0.196460 15 1 0 -9.213942 -1.228997 0.241710 16 6 0 -6.088018 2.208387 1.881588 17 8 0 -7.169657 2.751441 2.434822 18 8 0 -4.939800 2.539512 2.135789 19 6 0 -6.936375 3.809490 3.393358 20 1 0 -7.926742 4.114515 3.727253 21 1 0 -6.342933 3.433230 4.229277 22 1 0 -6.413894 4.640799 2.915001 23 6 0 -2.598386 -0.456078 -2.278387 24 6 0 -1.387810 -1.560866 -0.502556 25 6 0 -1.635732 -2.801072 -1.382746 26 6 0 -3.112814 -2.843767 -1.884221 27 6 0 -3.738748 -1.433547 -1.915797 28 1 0 -2.056400 -0.851815 -3.142979 29 1 0 -1.469752 -3.681751 -0.744434 30 1 0 -3.054581 -3.201474 -2.921400 31 1 0 -4.548173 -1.382618 -2.643651 32 1 0 -1.995371 -1.658126 0.404248 33 8 0 -1.726976 -0.338047 -1.152499 34 8 0 -0.049829 -1.478919 -0.021873 35 8 0 -0.797821 -2.818327 -2.521553 36 1 0 0.111668 -3.046688 -2.226150 37 8 0 -3.958393 -3.656056 -1.094862 38 1 0 -3.768736 -4.584198 -1.303687 39 6 0 -3.119888 0.930658 -2.626342 40 8 0 -3.361321 1.004956 -3.929103 41 8 0 -3.325844 1.828046 -1.824559 42 6 0 1.708585 0.047087 0.468030 43 6 0 3.763194 -1.158899 0.096182 44 6 0 3.340402 -1.070983 -1.382588 45 6 0 1.877003 -1.484383 -1.570111 46 6 0 0.921365 -0.636906 -0.669118 47 1 0 2.187196 0.944357 0.062830 48 1 0 3.984273 -1.756081 -1.947169 49 1 0 1.619929 -1.324276 -2.620043 50 1 0 0.418086 0.126832 -1.256208 51 1 0 4.061018 -2.176112 0.353527 52 8 0 2.688546 -0.841511 0.998347 53 8 0 4.832527 -0.268792 0.277134 54 8 0 3.442515 0.257400 -1.875780 55 1 0 4.324764 0.575495 -1.616132 56 8 0 1.720981 -2.885848 -1.324186 57 1 0 1.400565 -2.979547 -0.410075 58 6 0 0.701857 0.536949 1.515395 59 8 0 0.604521 0.077848 2.755936 60 8 0 -0.072103 1.415522 1.160265 61 6 0 1.310219 -1.053753 3.329105 62 1 0 1.206262 -1.930841 2.691296 63 1 0 2.361467 -0.815986 3.488110 64 1 0 0.810609 -1.216350 4.284401 65 6 0 7.217546 -0.594809 0.522599 66 6 0 7.545637 1.708678 1.036632 67 6 0 6.227291 1.800147 1.826646 68 6 0 5.822552 0.410789 2.366303 69 6 0 5.858430 -0.622078 1.227384 70 1 0 7.984930 -0.877708 1.260617 71 1 0 5.448967 2.140162 1.136324 72 1 0 6.542856 0.108425 3.135456 73 1 0 5.662146 -1.622741 1.624601 74 1 0 7.735361 2.642994 0.499369 75 8 0 7.494328 0.713506 0.019247 76 8 0 8.561821 1.447148 1.983027 77 1 0 9.420535 1.685725 1.600307 78 8 0 6.322947 2.784373 2.829988 79 1 0 7.119824 2.578200 3.348040 80 8 0 4.556501 0.421231 2.995626 81 1 0 3.892724 0.409963 2.284280 82 6 0 7.276344 -1.602795 -0.635385 83 8 0 8.344298 -1.619149 -1.444781 84 8 0 6.391348 -2.412885 -0.809902 85 6 0 9.519304 -0.814170 -1.245425 86 1 0 10.304166 -1.317548 -1.811318 87 1 0 9.360478 0.193836 -1.630550 88 1 0 9.805251 -0.768751 -0.190795 89 6 0 -4.006200 2.204121 -4.419142 90 1 0 -5.049906 2.206335 -4.097147 91 1 0 -3.488787 3.090421 -4.048136 92 1 0 -3.942043 2.139975 -5.504125 93 19 0 -2.677511 1.620359 0.798317 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1043023 0.0227654 0.0206730 Leave Link 202 at Thu Oct 23 07:30:54 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8758.6983528022 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:30:54 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.87D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 771 772 775 775 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:30:57 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:30:57 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.000356 -0.000632 0.000709 Rot= 1.000000 -0.000038 -0.000011 -0.000027 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 07:30:59 2014, MaxMem= 1048576000 cpu: 17.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09396941842 DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09396941842 IErMin= 1 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 3.31D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.903 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=7.19D-04 OVMax= 1.07D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 E= -3496.09403032158 Delta-E= -0.000060903161 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09403032158 IErMin= 2 ErrMin= 1.22D-05 ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-07 BMatP= 3.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-01 0.105D+01 Coeff: -0.543D-01 0.105D+01 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=2.29D-04 DE=-6.09D-05 OVMax= 3.46D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.26D-06 CP: 1.00D+00 1.07D+00 E= -3496.09403026149 Delta-E= 0.000000060094 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09403032158 IErMin= 2 ErrMin= 1.22D-05 ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 7.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-01 0.643D+00 0.405D+00 Coeff: -0.479D-01 0.643D+00 0.405D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.90D-04 DE= 6.01D-08 OVMax= 3.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.72D-07 CP: 1.00D+00 1.08D+00 4.99D-01 E= -3496.09403122476 Delta-E= -0.000000963273 Rises=F Damp=F DIIS: error= 7.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09403122476 IErMin= 4 ErrMin= 7.22D-06 ErrMax= 7.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-08 BMatP= 7.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-01 0.223D+00 0.226D+00 0.569D+00 Coeff: -0.186D-01 0.223D+00 0.226D+00 0.569D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=5.86D-05 DE=-9.63D-07 OVMax= 1.11D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.89D-07 CP: 1.00D+00 1.08D+00 5.05D-01 6.72D-01 E= -3496.09403127496 Delta-E= -0.000000050202 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09403127496 IErMin= 5 ErrMin= 2.68D-06 ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 8.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-02 0.690D-01 0.987D-01 0.367D+00 0.472D+00 Coeff: -0.625D-02 0.690D-01 0.987D-01 0.367D+00 0.472D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=1.61D-05 DE=-5.02D-08 OVMax= 3.73D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.42D-08 CP: 1.00D+00 1.08D+00 5.24D-01 7.41D-01 6.32D-01 E= -3496.09403128709 Delta-E= -0.000000012125 Rises=F Damp=F DIIS: error= 5.70D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09403128709 IErMin= 6 ErrMin= 5.70D-07 ErrMax= 5.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-10 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.812D-03 0.587D-02 0.221D-01 0.117D+00 0.239D+00 0.616D+00 Coeff: -0.812D-03 0.587D-02 0.221D-01 0.117D+00 0.239D+00 0.616D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=4.21D-08 MaxDP=3.34D-06 DE=-1.21D-08 OVMax= 6.82D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.59D-08 CP: 1.00D+00 1.08D+00 5.29D-01 7.58D-01 6.73D-01 CP: 6.80D-01 E= -3496.09403128809 Delta-E= -0.000000001002 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09403128809 IErMin= 7 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 9.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-03-0.532D-02 0.569D-03 0.221D-01 0.762D-01 0.330D+00 Coeff-Com: 0.576D+00 Coeff: 0.275D-03-0.532D-02 0.569D-03 0.221D-01 0.762D-01 0.330D+00 Coeff: 0.576D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=1.34D-06 DE=-1.00D-09 OVMax= 4.60D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.09D+00 5.28D-01 7.59D-01 6.81D-01 CP: 7.50D-01 6.25D-01 E= -3496.09403128766 Delta-E= 0.000000000435 Rises=F Damp=F DIIS: error= 7.03D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -3496.09403128809 IErMin= 8 ErrMin= 7.03D-08 ErrMax= 7.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 1.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-03-0.401D-02-0.203D-02 0.129D-02 0.222D-01 0.141D+00 Coeff-Com: 0.364D+00 0.477D+00 Coeff: 0.256D-03-0.401D-02-0.203D-02 0.129D-02 0.222D-01 0.141D+00 Coeff: 0.364D+00 0.477D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=6.25D-09 MaxDP=6.46D-07 DE= 4.35D-10 OVMax= 2.01D-06 SCF Done: E(RB3LYP) = -3496.09403129 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0075 KE= 3.470105742717D+03 PE=-2.569088398975D+04 EE= 9.965985862942D+03 Leave Link 502 at Thu Oct 23 07:34:11 2014, MaxMem= 1048576000 cpu: 1527.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:34:11 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:34:11 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:35:23 2014, MaxMem= 1048576000 cpu: 573.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.76582490D+00 9.29417927D-01 3.23036305D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075952 -0.000243619 0.000153986 2 6 0.000157694 -0.000032080 0.000091776 3 6 0.000099903 0.000067899 -0.000104071 4 6 -0.000005483 0.000065667 0.000058861 5 6 -0.000040805 0.000075287 -0.000132560 6 1 -0.000041095 -0.000010494 0.000009774 7 1 0.000009287 0.000012807 -0.000014731 8 1 -0.000015172 -0.000012458 0.000006027 9 1 -0.000046936 0.000011311 0.000011543 10 8 -0.000058833 0.000068776 -0.000184703 11 8 -0.000127271 0.000076519 -0.000016725 12 8 -0.000024297 -0.000066800 0.000104929 13 1 -0.000005530 -0.000014353 -0.000031204 14 8 -0.000046250 -0.000049215 0.000027592 15 1 0.000017402 -0.000001095 -0.000011253 16 6 -0.000087370 0.000105872 0.000087202 17 8 0.000078872 -0.000037937 -0.000051638 18 8 0.000509857 -0.000196531 -0.000326258 19 6 0.000007569 -0.000002492 -0.000009739 20 1 -0.000005055 -0.000001660 -0.000005417 21 1 -0.000000757 0.000004271 -0.000008293 22 1 -0.000003403 -0.000006236 0.000006769 23 6 0.000329828 0.000188395 0.000012630 24 6 0.000104103 0.000029460 -0.000020382 25 6 0.000138008 0.000064375 -0.000036992 26 6 -0.000046889 0.000039301 -0.000039345 27 6 -0.000129833 -0.000067857 0.000088014 28 1 -0.000009565 -0.000022865 0.000006709 29 1 -0.000017990 -0.000013097 0.000002636 30 1 0.000040070 -0.000032747 0.000011801 31 1 -0.000018928 0.000000840 -0.000004311 32 1 -0.000027200 0.000033246 -0.000023326 33 8 -0.000107078 -0.000043192 0.000040728 34 8 0.000038951 0.000025174 -0.000029689 35 8 -0.000088559 -0.000029666 0.000005876 36 1 -0.000008753 0.000018965 0.000090706 37 8 -0.000002987 -0.000065702 0.000005492 38 1 -0.000014462 0.000028430 -0.000007761 39 6 -0.000253604 -0.000123519 0.000015673 40 8 0.000072534 -0.000005597 -0.000059800 41 8 0.000116307 0.000053960 0.000009214 42 6 -0.000111850 0.000018080 -0.000076740 43 6 -0.000076422 0.000039679 0.000062441 44 6 0.000020306 0.000037617 -0.000005424 45 6 0.000014272 -0.000133447 0.000027680 46 6 -0.000062259 -0.000044690 -0.000010016 47 1 0.000016476 -0.000007104 0.000010742 48 1 0.000008417 0.000001132 -0.000007195 49 1 0.000016083 -0.000007653 -0.000014533 50 1 -0.000027510 -0.000003562 -0.000001128 51 1 0.000040617 -0.000050744 -0.000000607 52 8 0.000103121 -0.000073099 -0.000063816 53 8 0.000076806 0.000073435 -0.000007209 54 8 0.000043450 0.000006167 0.000007919 55 1 -0.000026582 -0.000023569 -0.000017119 56 8 -0.000084810 0.000151702 0.000011788 57 1 0.000071325 -0.000049941 -0.000050982 58 6 0.000083328 0.000087343 0.000139428 59 8 -0.000002890 0.000030749 -0.000050970 60 8 -0.000120842 -0.000099827 -0.000019952 61 6 -0.000046563 -0.000013655 0.000017977 62 1 0.000005511 0.000000250 0.000013632 63 1 0.000000882 0.000002332 -0.000002882 64 1 -0.000012505 0.000011502 -0.000005252 65 6 -0.000034858 -0.000035399 0.000030498 66 6 0.000045009 -0.000000655 0.000074299 67 6 0.000012164 0.000006791 -0.000011375 68 6 0.000027178 0.000028715 0.000031007 69 6 -0.000031677 -0.000075553 -0.000084137 70 1 -0.000010155 0.000018699 0.000025109 71 1 -0.000013360 0.000003626 -0.000003151 72 1 0.000010391 0.000001465 -0.000003582 73 1 -0.000019508 -0.000003537 0.000019403 74 1 -0.000001056 0.000008355 -0.000010320 75 8 0.000024284 -0.000011000 -0.000058585 76 8 -0.000002952 0.000016324 -0.000038699 77 1 -0.000024196 -0.000018594 0.000002412 78 8 0.000027160 -0.000003286 0.000011533 79 1 -0.000033489 0.000002063 -0.000018095 80 8 -0.000041682 0.000013898 -0.000015424 81 1 0.000052144 -0.000024051 0.000030300 82 6 -0.000044315 0.000021589 -0.000001927 83 8 0.000050542 0.000002029 0.000016320 84 8 -0.000012923 0.000015078 0.000014494 85 6 -0.000044268 0.000002159 -0.000004680 86 1 -0.000001199 0.000000805 0.000000400 87 1 -0.000011731 0.000006700 -0.000002744 88 1 0.000000246 -0.000001698 0.000006450 89 6 -0.000032731 0.000016814 0.000038076 90 1 0.000011490 -0.000002343 -0.000005223 91 1 0.000004629 -0.000003663 -0.000006243 92 1 0.000005796 -0.000006131 -0.000009194 93 19 -0.000401522 0.000176759 0.000285563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509857 RMS 0.000076191 Leave Link 716 at Thu Oct 23 07:35:23 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495059 RMS 0.000054561 Search for a local minimum. Step number 59 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54561D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= -5.89D-06 DEPred=-3.73D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 7.1973D-01 8.2999D-02 Trust test= 1.58D+00 RLast= 2.77D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 -1 1 0 1 0 0 0 1 1 0 1 -1 1 0 1 0 1 1 ITU= 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00088 0.00169 0.00323 0.00352 0.00463 Eigenvalues --- 0.00493 0.00523 0.00555 0.00609 0.00692 Eigenvalues --- 0.00757 0.00825 0.00858 0.01110 0.01213 Eigenvalues --- 0.01324 0.01371 0.01404 0.01459 0.01465 Eigenvalues --- 0.01512 0.01551 0.01571 0.01604 0.01613 Eigenvalues --- 0.01651 0.01704 0.01709 0.01748 0.01875 Eigenvalues --- 0.01949 0.02010 0.02104 0.02167 0.02266 Eigenvalues --- 0.02354 0.02413 0.02484 0.02551 0.02870 Eigenvalues --- 0.02961 0.03003 0.03216 0.03329 0.03494 Eigenvalues --- 0.03652 0.03743 0.03925 0.04132 0.04356 Eigenvalues --- 0.04376 0.04538 0.04588 0.04624 0.04680 Eigenvalues --- 0.04774 0.04842 0.04855 0.04928 0.04949 Eigenvalues --- 0.05053 0.05203 0.05267 0.05331 0.05381 Eigenvalues --- 0.05406 0.05489 0.05516 0.05579 0.05671 Eigenvalues --- 0.05830 0.05926 0.05989 0.06159 0.06398 Eigenvalues --- 0.06541 0.06594 0.06704 0.06752 0.06766 Eigenvalues --- 0.06869 0.06951 0.07072 0.07116 0.07185 Eigenvalues --- 0.07213 0.07344 0.07509 0.07657 0.07748 Eigenvalues --- 0.07831 0.07873 0.08161 0.08425 0.08754 Eigenvalues --- 0.09075 0.09190 0.09431 0.09710 0.10199 Eigenvalues --- 0.10296 0.10316 0.10347 0.10368 0.10502 Eigenvalues --- 0.10715 0.10768 0.10822 0.10871 0.10961 Eigenvalues --- 0.11305 0.11970 0.12214 0.12706 0.13178 Eigenvalues --- 0.13822 0.14694 0.15057 0.15525 0.15671 Eigenvalues --- 0.15835 0.15945 0.15958 0.15965 0.15985 Eigenvalues --- 0.15992 0.15998 0.16000 0.16002 0.16004 Eigenvalues --- 0.16007 0.16012 0.16014 0.16028 0.16051 Eigenvalues --- 0.16067 0.16107 0.16122 0.16236 0.16305 Eigenvalues --- 0.16667 0.17085 0.17368 0.17819 0.18045 Eigenvalues --- 0.18222 0.18420 0.18783 0.19389 0.19620 Eigenvalues --- 0.19851 0.20292 0.20333 0.20591 0.21336 Eigenvalues --- 0.21493 0.22049 0.22174 0.22486 0.23372 Eigenvalues --- 0.23953 0.24488 0.24627 0.24857 0.25056 Eigenvalues --- 0.25133 0.25211 0.25428 0.25577 0.25721 Eigenvalues --- 0.25867 0.26066 0.26261 0.26349 0.26566 Eigenvalues --- 0.26800 0.26921 0.27198 0.27367 0.27903 Eigenvalues --- 0.28307 0.28538 0.28966 0.29418 0.29566 Eigenvalues --- 0.30334 0.30955 0.31158 0.31295 0.31361 Eigenvalues --- 0.31407 0.31517 0.31651 0.31671 0.31727 Eigenvalues --- 0.31757 0.31778 0.31783 0.31835 0.31932 Eigenvalues --- 0.31946 0.31990 0.32065 0.32155 0.32186 Eigenvalues --- 0.32459 0.33414 0.33994 0.34024 0.34047 Eigenvalues --- 0.34058 0.34146 0.34190 0.34231 0.34250 Eigenvalues --- 0.34257 0.34303 0.34357 0.34383 0.34413 Eigenvalues --- 0.34928 0.35900 0.37649 0.38551 0.39207 Eigenvalues --- 0.39697 0.39900 0.40744 0.41762 0.41954 Eigenvalues --- 0.42210 0.42420 0.42894 0.43144 0.43439 Eigenvalues --- 0.43484 0.43580 0.44017 0.44229 0.44372 Eigenvalues --- 0.44540 0.45545 0.45728 0.45921 0.46040 Eigenvalues --- 0.46342 0.46604 0.47790 0.49625 0.50070 Eigenvalues --- 0.50899 0.53314 0.54106 0.54190 0.55019 Eigenvalues --- 0.55960 0.56306 0.57632 0.57659 0.57789 Eigenvalues --- 0.58058 0.58129 0.58235 0.58306 0.61886 Eigenvalues --- 0.73047 0.73208 0.77173 0.94171 0.96485 Eigenvalues --- 0.97485 1.13890 2.32349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-2.32968211D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.53D-05 SmlDif= 1.00D-05 RMS Error= 0.1263236224D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.39482 0.16621 -0.85842 0.08611 0.21128 Iteration 1 RMS(Cart)= 0.00356878 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00002519 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 ITry= 1 IFail=0 DXMaxC= 2.16D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53602 0.00008 0.00002 0.00007 0.00009 2.53611 R2 2.59163 -0.00015 -0.00022 -0.00001 -0.00023 2.59140 R3 2.82354 0.00002 0.00009 0.00003 0.00012 2.82366 R4 7.13115 0.00008 -0.00126 -0.00112 -0.00238 7.12876 R5 2.88813 -0.00001 -0.00006 0.00006 0.00000 2.88813 R6 2.07032 0.00002 0.00004 0.00005 0.00009 2.07041 R7 2.75321 -0.00015 -0.00047 0.00014 -0.00033 2.75288 R8 2.62395 -0.00019 0.00007 -0.00029 -0.00022 2.62373 R9 2.91605 0.00004 0.00016 0.00003 0.00020 2.91625 R10 2.06534 0.00001 0.00004 0.00001 0.00005 2.06539 R11 2.68175 -0.00011 0.00020 -0.00015 0.00004 2.68179 R12 2.85360 -0.00001 0.00010 -0.00010 0.00001 2.85361 R13 2.07726 0.00001 0.00000 0.00003 0.00003 2.07729 R14 2.69692 0.00006 -0.00004 0.00003 -0.00001 2.69691 R15 2.04919 0.00001 -0.00003 0.00002 -0.00001 2.04918 R16 2.70137 -0.00005 0.00023 0.00000 0.00023 2.70160 R17 1.83886 -0.00003 0.00003 -0.00001 0.00002 1.83888 R18 1.83396 -0.00002 -0.00004 -0.00001 -0.00006 1.83390 R19 2.51477 -0.00011 -0.00011 -0.00014 -0.00024 2.51452 R20 2.30877 0.00008 -0.00017 -0.00006 -0.00023 2.30854 R21 6.85291 -0.00009 -0.00328 -0.00331 -0.00658 6.84633 R22 2.73370 -0.00002 -0.00007 -0.00001 -0.00008 2.73362 R23 5.26133 -0.00050 -0.00394 -0.00440 -0.00834 5.25299 R24 2.05742 0.00000 0.00002 0.00000 0.00002 2.05744 R25 2.06362 -0.00001 0.00000 0.00000 -0.00001 2.06361 R26 2.06395 -0.00001 -0.00001 -0.00001 -0.00002 2.06393 R27 2.91982 0.00012 0.00065 0.00038 0.00103 2.92085 R28 2.06826 0.00000 0.00010 0.00002 0.00012 2.06838 R29 2.69967 -0.00014 -0.00082 -0.00004 -0.00087 2.69880 R30 2.87591 -0.00003 -0.00013 -0.00006 -0.00019 2.87572 R31 2.91184 -0.00004 -0.00004 0.00002 -0.00002 2.91182 R32 2.07085 -0.00001 0.00005 -0.00001 0.00003 2.07089 R33 2.69427 -0.00009 0.00037 0.00009 0.00045 2.69472 R34 2.69110 -0.00013 -0.00054 0.00005 -0.00049 2.69061 R35 2.94886 0.00007 0.00034 0.00020 0.00053 2.94940 R36 2.07920 0.00001 0.00007 0.00000 0.00007 2.07927 R37 2.67199 -0.00013 -0.00034 -0.00002 -0.00037 2.67162 R38 2.91625 0.00003 -0.00022 0.00005 -0.00017 2.91608 R39 2.07619 0.00000 0.00003 0.00000 0.00003 2.07622 R40 2.67108 0.00003 0.00012 -0.00005 0.00007 2.67114 R41 2.05931 0.00002 -0.00003 0.00002 -0.00001 2.05930 R42 2.71958 -0.00013 0.00028 0.00010 0.00038 2.71996 R43 1.85788 0.00001 -0.00003 -0.00001 -0.00004 1.85785 R44 1.83316 -0.00003 -0.00004 -0.00002 -0.00006 1.83310 R45 2.50771 0.00003 0.00001 0.00005 0.00007 2.50778 R46 2.30715 0.00003 0.00005 0.00000 0.00005 2.30720 R47 2.73456 0.00001 0.00007 -0.00001 0.00006 2.73462 R48 2.91574 -0.00010 -0.00005 0.00006 0.00001 2.91575 R49 2.06867 0.00000 0.00012 0.00003 0.00016 2.06882 R50 2.69322 0.00007 -0.00026 0.00003 -0.00023 2.69299 R51 2.89717 0.00013 0.00019 -0.00002 0.00017 2.89733 R52 2.91119 0.00005 0.00011 -0.00004 0.00006 2.91125 R53 2.06114 0.00006 -0.00001 0.00005 0.00004 2.06118 R54 2.71852 -0.00003 0.00030 -0.00011 0.00019 2.71871 R55 2.65135 0.00003 -0.00014 0.00005 -0.00009 2.65126 R56 2.89542 0.00005 -0.00002 -0.00003 -0.00005 2.89537 R57 2.07240 0.00001 0.00001 0.00002 0.00003 2.07243 R58 2.68465 -0.00001 0.00015 -0.00007 0.00008 2.68473 R59 2.95381 0.00003 -0.00064 0.00009 -0.00055 2.95327 R60 2.06498 0.00001 0.00000 0.00002 0.00002 2.06500 R61 2.70497 -0.00011 0.00028 -0.00012 0.00016 2.70513 R62 2.05386 0.00001 0.00007 0.00002 0.00009 2.05396 R63 2.72557 -0.00004 0.00033 -0.00007 0.00026 2.72584 R64 1.83893 -0.00004 0.00000 -0.00004 -0.00005 1.83888 R65 1.83901 -0.00007 -0.00009 -0.00001 -0.00010 1.83891 R66 2.50643 -0.00003 -0.00029 -0.00002 -0.00031 2.50612 R67 2.31213 0.00001 0.00007 -0.00001 0.00005 2.31219 R68 2.74307 -0.00001 -0.00050 0.00001 -0.00049 2.74258 R69 2.05875 -0.00001 0.00003 0.00002 0.00004 2.05880 R70 2.05879 0.00000 0.00006 -0.00001 0.00005 2.05884 R71 2.06027 0.00000 0.00001 -0.00001 0.00000 2.06027 R72 2.89360 -0.00009 -0.00012 -0.00002 -0.00015 2.89346 R73 2.08177 0.00000 0.00006 0.00001 0.00007 2.08184 R74 2.70017 0.00000 -0.00010 0.00004 -0.00005 2.70011 R75 2.90331 -0.00006 0.00002 -0.00004 -0.00002 2.90329 R76 2.90952 0.00000 -0.00009 0.00003 -0.00006 2.90946 R77 2.06801 0.00001 -0.00001 0.00003 0.00002 2.06804 R78 2.69117 0.00002 0.00015 -0.00002 0.00013 2.69130 R79 2.67027 -0.00004 -0.00007 -0.00005 -0.00012 2.67014 R80 2.91861 0.00002 0.00009 -0.00001 0.00008 2.91869 R81 2.06831 0.00001 0.00003 0.00001 0.00004 2.06836 R82 2.66213 -0.00001 0.00000 -0.00002 -0.00001 2.66212 R83 2.90627 0.00004 0.00004 0.00005 0.00009 2.90636 R84 2.07169 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0.00000 0.00003 0.00033 0.00036 -1.12215 D213 0.92716 0.00001 0.00007 0.00027 0.00034 0.92750 D214 -1.13347 0.00000 0.00012 0.00028 0.00040 -1.13308 D215 3.13138 0.00000 0.00012 0.00032 0.00043 3.13182 D216 -1.21703 0.00001 0.00008 0.00055 0.00063 -1.21640 D217 3.00552 0.00001 0.00014 0.00055 0.00069 3.00621 D218 0.98719 0.00001 0.00014 0.00059 0.00072 0.98792 D219 -1.02545 0.00000 -0.00008 -0.00018 -0.00027 -1.02572 D220 -3.11553 0.00001 0.00000 -0.00023 -0.00023 -3.11576 D221 1.06268 0.00001 0.00004 -0.00034 -0.00030 1.06238 D222 -2.79787 -0.00001 0.00120 -0.00034 0.00087 -2.79700 D223 -0.69677 0.00000 0.00129 -0.00013 0.00115 -0.69562 D224 1.33965 -0.00001 0.00123 -0.00012 0.00112 1.34077 D225 -0.88398 0.00000 0.00010 -0.00028 -0.00018 -0.88416 D226 1.18788 0.00000 0.00009 -0.00030 -0.00021 1.18766 D227 -3.04792 0.00000 0.00021 -0.00022 -0.00001 -3.04792 D228 1.17036 0.00000 0.00010 -0.00024 -0.00014 1.17022 D229 -3.04096 0.00000 0.00009 -0.00027 -0.00017 -3.04114 D230 -0.99357 0.00001 0.00021 -0.00018 0.00003 -0.99354 D231 -3.05858 0.00000 0.00004 -0.00032 -0.00029 -3.05887 D232 -0.98672 0.00000 0.00003 -0.00035 -0.00032 -0.98704 D233 1.06067 0.00000 0.00015 -0.00026 -0.00011 1.06056 D234 -0.92414 0.00000 -0.00102 -0.00001 -0.00103 -0.92517 D235 1.25127 -0.00001 -0.00089 -0.00003 -0.00092 1.25035 D236 -2.95767 -0.00001 -0.00101 -0.00006 -0.00107 -2.95874 D237 -1.14691 0.00003 -0.00042 0.00032 -0.00009 -1.14701 D238 0.92834 -0.00001 -0.00023 0.00017 -0.00006 0.92827 D239 3.05109 -0.00001 -0.00006 0.00020 0.00014 3.05123 D240 3.06307 0.00003 -0.00046 0.00035 -0.00011 3.06296 D241 -1.14486 -0.00001 -0.00028 0.00020 -0.00008 -1.14494 D242 0.97789 0.00000 -0.00010 0.00023 0.00013 0.97801 D243 1.03451 0.00004 -0.00058 0.00028 -0.00030 1.03421 D244 3.10976 0.00000 -0.00039 0.00012 -0.00027 3.10950 D245 -1.05067 0.00000 -0.00021 0.00015 -0.00006 -1.05073 D246 1.37095 0.00002 0.00028 0.00043 0.00071 1.37166 D247 -0.78339 0.00001 0.00041 0.00051 0.00092 -0.78247 D248 -2.83830 0.00002 0.00037 0.00047 0.00085 -2.83745 D249 0.09092 -0.00004 -0.00152 -0.00082 -0.00234 0.08858 D250 -3.01360 -0.00005 -0.00166 -0.00023 -0.00189 -3.01549 D251 2.77854 0.00001 0.00193 0.00050 0.00243 2.78096 D252 -1.42870 0.00001 0.00195 0.00050 0.00244 -1.42625 D253 0.71211 0.00000 0.00205 0.00049 0.00254 0.71465 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000055 0.000300 YES Maximum Displacement 0.021567 0.001800 NO RMS Displacement 0.003573 0.001200 NO Predicted change in Energy=-3.852671D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:35:24 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.417414 1.146836 0.882070 2 6 0 -5.478951 -0.734439 -0.260329 3 6 0 -6.506409 -0.496202 -1.366388 4 6 0 -7.847868 -0.150435 -0.686361 5 6 0 -7.642659 0.864250 0.413002 6 1 0 -6.656702 -1.407154 -1.951308 7 1 0 -8.503532 0.274238 -1.459744 8 1 0 -8.495410 1.392996 0.824250 9 1 0 -5.884091 -1.446762 0.466876 10 8 0 -5.277390 0.529966 0.434509 11 8 0 -4.187412 -1.116517 -0.597447 12 8 0 -6.086822 0.526012 -2.256890 13 1 0 -5.668674 1.230635 -1.731942 14 8 0 -8.365064 -1.387759 -0.198230 15 1 0 -9.214728 -1.224595 0.241356 16 6 0 -6.082871 2.207583 1.879859 17 8 0 -7.163352 2.753938 2.431792 18 8 0 -4.934062 2.535636 2.134781 19 6 0 -6.927915 3.811051 3.390769 20 1 0 -7.917727 4.118947 3.723707 21 1 0 -6.336450 3.432870 4.227218 22 1 0 -6.402503 4.640944 2.913188 23 6 0 -2.598699 -0.456926 -2.277009 24 6 0 -1.389308 -1.562960 -0.501553 25 6 0 -1.635212 -2.802174 -1.383687 26 6 0 -3.111698 -2.845150 -1.887768 27 6 0 -3.739430 -1.435778 -1.916999 28 1 0 -2.055539 -0.852076 -3.141212 29 1 0 -1.470650 -3.683481 -0.745811 30 1 0 -3.050794 -3.199928 -2.925814 31 1 0 -4.548411 -1.384248 -2.645294 32 1 0 -1.998329 -1.662465 0.404049 33 8 0 -1.729341 -0.339345 -1.150071 34 8 0 -0.052543 -1.479320 -0.018546 35 8 0 -0.795621 -2.818763 -2.521024 36 1 0 0.113314 -3.046750 -2.223699 37 8 0 -3.957350 -3.661312 -1.102431 38 1 0 -3.766814 -4.588367 -1.315100 39 6 0 -3.120866 0.929327 -2.625459 40 8 0 -3.362530 1.003156 -3.928239 41 8 0 -3.325437 1.827516 -1.824177 42 6 0 1.706807 0.045483 0.472012 43 6 0 3.762015 -1.158076 0.096357 44 6 0 3.337415 -1.068519 -1.381834 45 6 0 1.874249 -1.483411 -1.567664 46 6 0 0.919025 -0.637204 -0.665540 47 1 0 2.184317 0.943702 0.067391 48 1 0 3.981291 -1.752210 -1.948141 49 1 0 1.615455 -1.323804 -2.617263 50 1 0 0.415512 0.127349 -1.251457 51 1 0 4.060855 -2.175484 0.351836 52 8 0 2.688007 -0.842823 1.000192 53 8 0 4.830716 -0.267312 0.277425 54 8 0 3.437543 0.260612 -1.873535 55 1 0 4.319691 0.579251 -1.614308 56 8 0 1.720799 -2.885191 -1.321426 57 1 0 1.400593 -2.979623 -0.407375 58 6 0 0.701145 0.533855 1.521224 59 8 0 0.605978 0.074349 2.761608 60 8 0 -0.073864 1.412174 1.167657 61 6 0 1.313382 -1.056428 3.333648 62 1 0 1.208613 -1.934013 2.696617 63 1 0 2.364914 -0.818225 3.490291 64 1 0 0.815926 -1.218974 4.290079 65 6 0 7.216083 -0.593408 0.521677 66 6 0 7.544555 1.709900 1.035700 67 6 0 6.226476 1.801308 1.826109 68 6 0 5.821964 0.411934 2.366023 69 6 0 5.857335 -0.620905 1.226998 70 1 0 7.983716 -0.876103 1.259571 71 1 0 5.447836 2.141164 1.136032 72 1 0 6.542624 0.109509 3.134849 73 1 0 5.661101 -1.621615 1.624152 74 1 0 7.734217 2.644285 0.498510 75 8 0 7.492597 0.714855 0.018124 76 8 0 8.561098 1.447686 1.981424 77 1 0 9.419578 1.686994 1.598728 78 8 0 6.322267 2.785675 2.829291 79 1 0 7.118775 2.579161 3.347706 80 8 0 4.556151 0.422491 2.995694 81 1 0 3.892359 0.410496 2.284450 82 6 0 7.274812 -1.601492 -0.636208 83 8 0 8.343355 -1.618983 -1.444845 84 8 0 6.389481 -2.411091 -0.811185 85 6 0 9.517903 -0.813138 -1.246247 86 1 0 10.302650 -1.316027 -1.812727 87 1 0 9.358098 0.194761 -1.631202 88 1 0 9.804542 -0.767671 -0.191795 89 6 0 -4.007538 2.202183 -4.418534 90 1 0 -5.050826 2.205145 -4.095317 91 1 0 -3.489027 3.088571 -4.049273 92 1 0 -3.944741 2.136900 -5.503554 93 19 0 -2.675653 1.619086 0.798141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1042839 0.0227748 0.0206805 Leave Link 202 at Thu Oct 23 07:35:24 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8759.2599141185 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:35:24 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.88D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 771 772 775 775 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:35:27 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:35:27 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.000133 -0.000488 0.000242 Rot= 1.000000 -0.000009 0.000010 -0.000018 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87273399321 Leave Link 401 at Thu Oct 23 07:35:45 2014, MaxMem= 1048576000 cpu: 140.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09397358665 DIIS: error= 8.38D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09397358665 IErMin= 1 ErrMin= 8.38D-05 ErrMax= 8.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-05 BMatP= 3.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.903 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=9.14D-04 OVMax= 8.82D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 E= -3496.09403481990 Delta-E= -0.000061233248 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09403481990 IErMin= 2 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-07 BMatP= 3.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-01 0.104D+01 Coeff: -0.405D-01 0.104D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.92D-06 MaxDP=2.60D-04 DE=-6.12D-05 OVMax= 4.06D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.88D-06 CP: 1.00D+00 1.04D+00 E= -3496.09403421183 Delta-E= 0.000000608068 Rises=F Damp=F DIIS: error= 2.82D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09403481990 IErMin= 2 ErrMin= 1.40D-05 ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-06 BMatP= 9.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-01 0.656D+00 0.391D+00 Coeff: -0.470D-01 0.656D+00 0.391D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=2.05D-04 DE= 6.08D-07 OVMax= 3.61D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.67D-07 CP: 1.00D+00 1.07D+00 4.60D-01 E= -3496.09403585710 Delta-E= -0.000001645263 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09403585710 IErMin= 4 ErrMin= 6.91D-06 ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-08 BMatP= 9.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-01 0.244D+00 0.202D+00 0.573D+00 Coeff: -0.195D-01 0.244D+00 0.202D+00 0.573D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=4.08D-07 MaxDP=5.75D-05 DE=-1.65D-06 OVMax= 1.19D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.20D-07 CP: 1.00D+00 1.07D+00 4.61D-01 6.25D-01 E= -3496.09403590140 Delta-E= -0.000000044307 Rises=F Damp=F DIIS: error= 3.77D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09403590140 IErMin= 5 ErrMin= 3.77D-06 ErrMax= 3.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-08 BMatP= 8.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-02 0.781D-01 0.844D-01 0.392D+00 0.452D+00 Coeff: -0.672D-02 0.781D-01 0.844D-01 0.392D+00 0.452D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=2.12D-05 DE=-4.43D-08 OVMax= 4.75D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.67D-08 CP: 1.00D+00 1.07D+00 4.72D-01 7.30D-01 6.01D-01 E= -3496.09403592142 Delta-E= -0.000000020016 Rises=F Damp=F DIIS: error= 5.38D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09403592142 IErMin= 6 ErrMin= 5.38D-07 ErrMax= 5.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-10 BMatP= 2.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-02 0.137D-01 0.222D-01 0.138D+00 0.217D+00 0.611D+00 Coeff: -0.138D-02 0.137D-01 0.222D-01 0.138D+00 0.217D+00 0.611D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=3.95D-08 MaxDP=4.12D-06 DE=-2.00D-08 OVMax= 6.35D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.67D-08 CP: 1.00D+00 1.07D+00 4.76D-01 7.43D-01 6.29D-01 CP: 7.20D-01 E= -3496.09403592198 Delta-E= -0.000000000560 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09403592198 IErMin= 7 ErrMin= 2.19D-07 ErrMax= 2.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 8.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.662D-04-0.262D-02 0.174D-02 0.274D-01 0.632D-01 0.324D+00 Coeff-Com: 0.586D+00 Coeff: 0.662D-04-0.262D-02 0.174D-02 0.274D-01 0.632D-01 0.324D+00 Coeff: 0.586D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=2.14D-06 DE=-5.60D-10 OVMax= 2.92D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 1.07D+00 4.76D-01 7.44D-01 6.36D-01 CP: 7.68D-01 6.49D-01 E= -3496.09403592251 Delta-E= -0.000000000531 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09403592251 IErMin= 8 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-03-0.317D-02-0.120D-02 0.309D-02 0.176D-01 0.141D+00 Coeff-Com: 0.374D+00 0.468D+00 Coeff: 0.185D-03-0.317D-02-0.120D-02 0.309D-02 0.176D-01 0.141D+00 Coeff: 0.374D+00 0.468D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=5.61D-09 MaxDP=9.77D-07 DE=-5.31D-10 OVMax= 1.60D-06 SCF Done: E(RB3LYP) = -3496.09403592 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0075 KE= 3.470109073148D+03 PE=-2.569200198177D+04 EE= 9.966538958578D+03 Leave Link 502 at Thu Oct 23 07:38:56 2014, MaxMem= 1048576000 cpu: 1529.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:38:57 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:38:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:40:09 2014, MaxMem= 1048576000 cpu: 574.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.75582141D+00 9.33742908D-01 3.21161241D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005160 -0.000134689 0.000223025 2 6 0.000128046 -0.000096894 0.000103795 3 6 0.000012693 0.000086149 -0.000129824 4 6 -0.000002531 0.000034980 0.000036230 5 6 0.000033746 0.000057566 -0.000154673 6 1 -0.000035711 0.000012597 0.000002994 7 1 0.000020435 0.000000452 -0.000016449 8 1 -0.000020038 -0.000032928 0.000018342 9 1 -0.000010526 0.000011503 -0.000003789 10 8 -0.000022162 0.000135552 -0.000139813 11 8 -0.000110031 0.000001135 -0.000143895 12 8 0.000064341 -0.000122282 0.000107123 13 1 -0.000025444 -0.000017341 -0.000025689 14 8 -0.000021728 -0.000031229 0.000030944 15 1 -0.000011577 -0.000000815 0.000000590 16 6 -0.000243144 0.000017349 -0.000045363 17 8 0.000002853 -0.000023442 0.000012051 18 8 0.000671206 -0.000116644 -0.000246306 19 6 -0.000012309 0.000023237 0.000011951 20 1 0.000002229 -0.000002908 -0.000003923 21 1 -0.000000450 0.000001183 -0.000006116 22 1 0.000000297 -0.000003590 -0.000002394 23 6 -0.000042456 0.000048892 -0.000134738 24 6 -0.000061247 0.000072927 0.000005754 25 6 -0.000047994 0.000003323 0.000017741 26 6 -0.000040071 -0.000043264 -0.000015521 27 6 0.000031518 -0.000010430 0.000172350 28 1 -0.000003305 0.000008845 0.000020692 29 1 0.000013086 0.000011555 -0.000003288 30 1 0.000019043 -0.000012873 0.000012935 31 1 -0.000010880 0.000001207 -0.000022198 32 1 0.000004928 0.000051309 -0.000020744 33 8 -0.000005954 -0.000040063 0.000122768 34 8 0.000190270 -0.000017192 -0.000118451 35 8 -0.000026553 0.000008163 -0.000010856 36 1 0.000043604 -0.000018674 0.000013445 37 8 -0.000001728 0.000017963 -0.000017573 38 1 -0.000006967 0.000001368 0.000001901 39 6 0.000005709 0.000009546 -0.000024068 40 8 0.000012580 -0.000040374 0.000001179 41 8 0.000019062 0.000021303 0.000007951 42 6 -0.000115287 0.000140361 -0.000049827 43 6 -0.000098834 0.000015968 0.000059457 44 6 0.000018906 0.000075276 -0.000006800 45 6 0.000078546 -0.000198379 -0.000006418 46 6 -0.000178470 0.000001072 0.000106816 47 1 0.000009802 -0.000048739 0.000029993 48 1 0.000000159 0.000000772 0.000004547 49 1 0.000027257 -0.000000803 -0.000002133 50 1 0.000017370 -0.000026486 -0.000008593 51 1 0.000044545 -0.000019687 0.000000449 52 8 0.000119151 -0.000134985 -0.000083180 53 8 0.000120224 0.000032879 0.000007913 54 8 0.000034592 -0.000032639 0.000032637 55 1 -0.000000629 -0.000003062 -0.000023121 56 8 -0.000125326 0.000158864 -0.000022200 57 1 0.000070405 -0.000030691 0.000006815 58 6 0.000057229 0.000130475 0.000031473 59 8 -0.000037497 0.000073557 -0.000033563 60 8 -0.000064111 -0.000108495 -0.000032728 61 6 0.000044682 -0.000124769 0.000069371 62 1 -0.000007115 0.000007710 -0.000009289 63 1 -0.000017319 0.000016495 0.000002091 64 1 -0.000008403 0.000014594 -0.000004544 65 6 0.000011149 -0.000069425 0.000014122 66 6 0.000037072 -0.000045707 0.000023555 67 6 -0.000007113 0.000010991 -0.000007401 68 6 0.000068485 0.000023508 0.000004963 69 6 -0.000095174 -0.000015447 -0.000088990 70 1 -0.000017931 0.000017172 -0.000001089 71 1 0.000005963 0.000001065 0.000001131 72 1 -0.000003583 0.000009058 -0.000006612 73 1 -0.000005095 0.000007733 0.000018202 74 1 0.000000454 0.000002919 0.000002957 75 8 0.000004128 0.000008392 -0.000051185 76 8 -0.000025510 0.000057209 0.000015220 77 1 0.000005209 -0.000017294 -0.000011823 78 8 0.000012838 -0.000007127 0.000006065 79 1 -0.000004208 0.000003363 0.000001697 80 8 -0.000022558 0.000008364 0.000029784 81 1 0.000005293 -0.000021210 0.000011440 82 6 -0.000002990 -0.000000844 -0.000022285 83 8 0.000034946 0.000043003 0.000022590 84 8 -0.000056220 0.000000341 0.000030048 85 6 -0.000047135 -0.000029377 -0.000001643 86 1 0.000006403 0.000009787 0.000003814 87 1 -0.000005678 0.000013963 -0.000003468 88 1 -0.000000704 0.000004995 0.000006543 89 6 0.000013547 -0.000003078 -0.000019822 90 1 0.000004157 0.000010767 0.000006449 91 1 -0.000013353 -0.000002176 0.000015496 92 1 -0.000000858 -0.000007560 0.000002448 93 19 -0.000409414 0.000174856 0.000290544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671206 RMS 0.000077414 Leave Link 716 at Thu Oct 23 07:40:09 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474197 RMS 0.000039738 Search for a local minimum. Step number 60 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39738D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= -4.63D-06 DEPred=-3.85D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 7.1973D-01 8.9398D-02 Trust test= 1.20D+00 RLast= 2.98D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 1 -1 1 0 1 0 0 0 1 1 0 1 -1 1 0 1 0 1 ITU= 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00106 0.00163 0.00271 0.00352 0.00451 Eigenvalues --- 0.00501 0.00545 0.00563 0.00603 0.00694 Eigenvalues --- 0.00753 0.00778 0.00857 0.01076 0.01252 Eigenvalues --- 0.01302 0.01368 0.01386 0.01419 0.01462 Eigenvalues --- 0.01511 0.01552 0.01572 0.01603 0.01614 Eigenvalues --- 0.01651 0.01705 0.01708 0.01738 0.01824 Eigenvalues --- 0.01952 0.02005 0.02109 0.02164 0.02260 Eigenvalues --- 0.02354 0.02400 0.02481 0.02546 0.02863 Eigenvalues --- 0.02939 0.02987 0.03203 0.03329 0.03483 Eigenvalues --- 0.03640 0.03757 0.03919 0.04129 0.04350 Eigenvalues --- 0.04369 0.04560 0.04602 0.04629 0.04685 Eigenvalues --- 0.04773 0.04837 0.04844 0.04926 0.04959 Eigenvalues --- 0.05042 0.05172 0.05241 0.05324 0.05364 Eigenvalues --- 0.05405 0.05481 0.05501 0.05574 0.05673 Eigenvalues --- 0.05793 0.05861 0.05979 0.06152 0.06399 Eigenvalues --- 0.06539 0.06593 0.06670 0.06739 0.06794 Eigenvalues --- 0.06871 0.06929 0.07066 0.07089 0.07187 Eigenvalues --- 0.07204 0.07359 0.07524 0.07569 0.07663 Eigenvalues --- 0.07817 0.07869 0.07889 0.08314 0.08733 Eigenvalues --- 0.08999 0.09187 0.09392 0.09510 0.10192 Eigenvalues --- 0.10251 0.10298 0.10319 0.10385 0.10503 Eigenvalues --- 0.10682 0.10768 0.10822 0.10870 0.10959 Eigenvalues --- 0.11321 0.11988 0.12169 0.12711 0.13173 Eigenvalues --- 0.13814 0.14723 0.15015 0.15513 0.15672 Eigenvalues --- 0.15838 0.15944 0.15953 0.15965 0.15983 Eigenvalues --- 0.15989 0.15998 0.16000 0.16003 0.16004 Eigenvalues --- 0.16007 0.16011 0.16015 0.16031 0.16049 Eigenvalues --- 0.16061 0.16118 0.16147 0.16237 0.16293 Eigenvalues --- 0.16531 0.17072 0.17364 0.17822 0.17997 Eigenvalues --- 0.18349 0.18501 0.18809 0.19376 0.19490 Eigenvalues --- 0.19850 0.20178 0.20320 0.20583 0.21292 Eigenvalues --- 0.21452 0.22066 0.22443 0.22679 0.23346 Eigenvalues --- 0.23828 0.24440 0.24646 0.24863 0.25057 Eigenvalues --- 0.25168 0.25272 0.25474 0.25573 0.25728 Eigenvalues --- 0.25866 0.25997 0.26184 0.26387 0.26582 Eigenvalues --- 0.26809 0.26921 0.27006 0.27544 0.27968 Eigenvalues --- 0.28329 0.28553 0.28939 0.29465 0.29552 Eigenvalues --- 0.30382 0.31083 0.31229 0.31282 0.31299 Eigenvalues --- 0.31400 0.31515 0.31624 0.31655 0.31706 Eigenvalues --- 0.31759 0.31780 0.31789 0.31818 0.31928 Eigenvalues --- 0.31947 0.32000 0.32061 0.32152 0.32163 Eigenvalues --- 0.32382 0.33265 0.33999 0.34024 0.34045 Eigenvalues --- 0.34058 0.34129 0.34180 0.34231 0.34246 Eigenvalues --- 0.34256 0.34298 0.34353 0.34381 0.34397 Eigenvalues --- 0.34738 0.36089 0.37899 0.38705 0.39177 Eigenvalues --- 0.39691 0.40024 0.40780 0.41765 0.41789 Eigenvalues --- 0.42155 0.42430 0.42892 0.43081 0.43183 Eigenvalues --- 0.43504 0.43576 0.44087 0.44188 0.44434 Eigenvalues --- 0.44595 0.45418 0.45742 0.45885 0.46045 Eigenvalues --- 0.46183 0.46413 0.48047 0.49512 0.49758 Eigenvalues --- 0.51097 0.53163 0.54166 0.54750 0.54949 Eigenvalues --- 0.56229 0.56795 0.57570 0.57661 0.57767 Eigenvalues --- 0.58062 0.58130 0.58242 0.58303 0.61847 Eigenvalues --- 0.72564 0.73812 0.79768 0.94144 0.96695 Eigenvalues --- 0.97502 1.14149 2.36967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-1.46068833D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.09D-05 SmlDif= 1.00D-05 RMS Error= 0.9440245919D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.17078 0.21945 -0.33368 -0.36557 0.30902 Iteration 1 RMS(Cart)= 0.00277449 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 ITry= 1 IFail=0 DXMaxC= 1.49D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53611 0.00004 0.00003 0.00004 0.00007 2.53618 R2 2.59140 0.00003 -0.00016 0.00001 -0.00016 2.59125 R3 2.82366 0.00002 0.00000 -0.00008 -0.00007 2.82359 R4 7.12876 0.00004 -0.00056 -0.00145 -0.00201 7.12675 R5 2.88813 -0.00001 0.00007 0.00000 0.00006 2.88819 R6 2.07041 -0.00001 0.00004 -0.00003 0.00001 2.07042 R7 2.75288 0.00008 -0.00034 0.00021 -0.00013 2.75275 R8 2.62373 -0.00011 0.00006 -0.00025 -0.00019 2.62354 R9 2.91625 -0.00001 0.00018 -0.00001 0.00018 2.91642 R10 2.06539 -0.00001 0.00002 -0.00001 0.00001 2.06540 R11 2.68179 -0.00014 -0.00002 -0.00011 -0.00013 2.68167 R12 2.85361 -0.00003 -0.00001 -0.00003 -0.00004 2.85357 R13 2.07729 0.00000 0.00000 0.00000 0.00000 2.07729 R14 2.69691 0.00005 0.00007 0.00001 0.00008 2.69699 R15 2.04918 0.00001 -0.00001 0.00001 0.00000 2.04918 R16 2.70160 -0.00008 0.00006 -0.00005 0.00000 2.70161 R17 1.83888 -0.00004 0.00001 -0.00001 0.00000 1.83888 R18 1.83390 0.00001 -0.00001 0.00002 0.00000 1.83390 R19 2.51452 0.00001 -0.00005 -0.00004 -0.00009 2.51443 R20 2.30854 0.00027 -0.00006 0.00015 0.00009 2.30863 R21 6.84633 -0.00007 -0.00186 -0.00348 -0.00533 6.84100 R22 2.73362 0.00001 -0.00007 0.00000 -0.00007 2.73354 R23 5.25299 -0.00047 -0.00262 -0.00460 -0.00722 5.24577 R24 2.05744 0.00000 0.00001 -0.00001 0.00000 2.05744 R25 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R26 2.06393 0.00000 0.00000 0.00000 0.00000 2.06392 R27 2.92085 0.00004 0.00056 0.00011 0.00067 2.92152 R28 2.06838 -0.00002 0.00003 0.00000 0.00003 2.06841 R29 2.69880 0.00005 -0.00048 0.00006 -0.00042 2.69838 R30 2.87572 -0.00001 -0.00011 -0.00005 -0.00015 2.87557 R31 2.91182 0.00001 -0.00007 0.00016 0.00008 2.91191 R32 2.07089 -0.00003 0.00001 -0.00005 -0.00004 2.07085 R33 2.69472 -0.00006 0.00013 0.00013 0.00025 2.69497 R34 2.69061 0.00005 -0.00023 0.00001 -0.00023 2.69038 R35 2.94940 0.00000 0.00022 0.00011 0.00033 2.94973 R36 2.07927 -0.00001 0.00003 -0.00002 0.00001 2.07928 R37 2.67162 0.00001 -0.00023 0.00006 -0.00017 2.67145 R38 2.91608 0.00000 -0.00018 -0.00006 -0.00025 2.91583 R39 2.07622 -0.00001 0.00000 -0.00001 -0.00001 2.07621 R40 2.67114 -0.00002 0.00010 -0.00007 0.00004 2.67118 R41 2.05930 0.00002 -0.00001 0.00002 0.00001 2.05931 R42 2.71996 -0.00013 0.00005 0.00002 0.00007 2.72003 R43 1.85785 0.00005 0.00000 0.00005 0.00004 1.85789 R44 1.83310 0.00000 -0.00002 0.00001 -0.00001 1.83308 R45 2.50778 -0.00002 0.00004 0.00001 0.00005 2.50783 R46 2.30720 0.00002 0.00001 0.00002 0.00003 2.30723 R47 2.73462 0.00000 0.00005 0.00000 0.00004 2.73466 R48 2.91575 -0.00005 -0.00001 -0.00002 -0.00002 2.91573 R49 2.06882 -0.00005 0.00005 -0.00007 -0.00002 2.06880 R50 2.69299 0.00012 -0.00005 0.00011 0.00006 2.69305 R51 2.89733 0.00004 0.00014 -0.00010 0.00004 2.89737 R52 2.91125 0.00001 0.00007 -0.00004 0.00003 2.91128 R53 2.06118 0.00003 0.00003 -0.00003 0.00000 2.06118 R54 2.71871 -0.00005 0.00008 -0.00009 -0.00002 2.71869 R55 2.65126 0.00004 -0.00001 0.00007 0.00006 2.65132 R56 2.89537 0.00005 0.00006 0.00010 0.00016 2.89553 R57 2.07243 0.00000 0.00000 -0.00001 -0.00001 2.07242 R58 2.68473 -0.00003 0.00007 -0.00005 0.00002 2.68475 R59 2.95327 0.00006 -0.00024 0.00002 -0.00022 2.95304 R60 2.06500 0.00000 -0.00001 -0.00002 -0.00002 2.06498 R61 2.70513 -0.00012 -0.00005 -0.00003 -0.00007 2.70505 R62 2.05396 -0.00002 0.00003 0.00000 0.00002 2.05398 R63 2.72584 -0.00008 0.00011 -0.00006 0.00005 2.72589 R64 1.83888 -0.00001 -0.00001 0.00001 0.00000 1.83888 R65 1.83891 -0.00002 -0.00008 0.00001 -0.00007 1.83883 R66 2.50612 0.00003 -0.00013 0.00005 -0.00008 2.50604 R67 2.31219 -0.00003 0.00003 -0.00002 0.00001 2.31220 R68 2.74258 0.00010 -0.00024 0.00007 -0.00017 2.74241 R69 2.05880 0.00000 0.00001 0.00001 0.00002 2.05882 R70 2.05884 -0.00001 0.00004 -0.00002 0.00001 2.05886 R71 2.06027 0.00000 0.00000 -0.00001 0.00000 2.06027 R72 2.89346 -0.00006 -0.00013 0.00004 -0.00008 2.89338 R73 2.08184 -0.00002 0.00002 -0.00002 0.00000 2.08185 R74 2.70011 0.00001 -0.00002 0.00002 -0.00001 2.70011 R75 2.90329 -0.00006 -0.00005 -0.00003 -0.00008 2.90321 R76 2.90946 0.00000 -0.00006 -0.00001 -0.00007 2.90940 R77 2.06804 0.00000 0.00000 0.00000 0.00000 2.06803 R78 2.69130 0.00002 0.00013 0.00003 0.00016 2.69146 R79 2.67014 -0.00002 -0.00007 -0.00003 -0.00010 2.67005 R80 2.91869 0.00001 0.00004 0.00001 0.00005 2.91874 R81 2.06836 -0.00001 0.00002 -0.00002 0.00000 2.06836 R82 2.66212 0.00000 0.00001 -0.00001 0.00001 2.66213 R83 2.90636 0.00004 0.00004 0.00004 0.00008 2.90645 R84 2.07173 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D195 1.06118 0.00004 -0.00041 0.00047 0.00006 1.06124 D196 -1.00294 -0.00002 -0.00022 0.00027 0.00005 -1.00289 D197 -3.12494 -0.00001 -0.00028 0.00037 0.00009 -3.12484 D198 -1.06274 0.00006 -0.00044 0.00060 0.00016 -1.06258 D199 -3.12685 0.00000 -0.00024 0.00040 0.00015 -3.12670 D200 1.03434 0.00001 -0.00030 0.00049 0.00019 1.03453 D201 1.05730 0.00003 0.00016 0.00000 0.00016 1.05745 D202 -1.01368 0.00001 0.00027 -0.00010 0.00017 -1.01351 D203 -3.07604 -0.00002 0.00021 -0.00011 0.00010 -3.07594 D204 3.02816 -0.00002 0.00049 -0.00005 0.00044 3.02860 D205 -0.15179 -0.00001 0.00063 -0.00025 0.00037 -0.15142 D206 -1.18940 -0.00002 0.00038 0.00010 0.00048 -1.18892 D207 1.91383 0.00000 0.00052 -0.00011 0.00042 1.91425 D208 0.89035 -0.00003 0.00042 0.00007 0.00049 0.89084 D209 -2.28960 -0.00001 0.00056 -0.00014 0.00043 -2.28918 D210 2.95672 0.00000 -0.00003 -0.00003 -0.00006 2.95665 D211 0.89614 0.00000 0.00000 -0.00009 -0.00009 0.89605 D212 -1.12215 0.00000 -0.00001 -0.00009 -0.00009 -1.12225 D213 0.92750 0.00001 0.00005 0.00003 0.00008 0.92758 D214 -1.13308 0.00001 0.00008 -0.00002 0.00006 -1.13302 D215 3.13182 0.00000 0.00007 -0.00002 0.00005 3.13187 D216 -1.21640 -0.00002 0.00007 -0.00009 -0.00002 -1.21642 D217 3.00621 -0.00002 0.00010 -0.00014 -0.00005 3.00616 D218 0.98792 -0.00002 0.00009 -0.00015 -0.00005 0.98786 D219 -1.02572 0.00000 0.00000 -0.00022 -0.00022 -1.02593 D220 -3.11576 0.00000 0.00006 -0.00016 -0.00010 -3.11587 D221 1.06238 -0.00001 0.00005 -0.00015 -0.00010 1.06228 D222 -2.79700 -0.00001 0.00038 -0.00029 0.00009 -2.79691 D223 -0.69562 -0.00002 0.00046 -0.00034 0.00012 -0.69550 D224 1.34077 -0.00001 0.00043 -0.00035 0.00008 1.34085 D225 -0.88416 0.00001 -0.00015 0.00023 0.00008 -0.88408 D226 1.18766 0.00000 -0.00018 0.00028 0.00010 1.18776 D227 -3.04792 0.00000 -0.00003 0.00023 0.00020 -3.04773 D228 1.17022 0.00000 -0.00014 0.00026 0.00012 1.17034 D229 -3.04114 0.00000 -0.00017 0.00031 0.00013 -3.04100 D230 -0.99354 -0.00001 -0.00002 0.00026 0.00023 -0.99331 D231 -3.05887 0.00001 -0.00019 0.00030 0.00011 -3.05876 D232 -0.98704 0.00001 -0.00023 0.00035 0.00012 -0.98692 D233 1.06056 0.00000 -0.00008 0.00030 0.00022 1.06078 D234 -0.92517 0.00000 -0.00073 -0.00009 -0.00082 -0.92599 D235 1.25035 0.00000 -0.00069 -0.00016 -0.00085 1.24950 D236 -2.95874 0.00000 -0.00076 -0.00009 -0.00085 -2.95959 D237 -1.14701 0.00005 0.00015 -0.00042 -0.00027 -1.14728 D238 0.92827 -0.00001 0.00015 -0.00032 -0.00017 0.92810 D239 3.05123 -0.00001 0.00026 -0.00033 -0.00006 3.05117 D240 3.06296 0.00005 0.00015 -0.00043 -0.00029 3.06267 D241 -1.14494 -0.00001 0.00014 -0.00033 -0.00019 -1.14513 D242 0.97801 -0.00001 0.00026 -0.00033 -0.00008 0.97794 D243 1.03421 0.00006 0.00006 -0.00036 -0.00029 1.03392 D244 3.10950 0.00000 0.00006 -0.00025 -0.00019 3.10931 D245 -1.05073 0.00000 0.00018 -0.00026 -0.00008 -1.05081 D246 1.37166 0.00002 0.00019 0.00003 0.00022 1.37188 D247 -0.78247 0.00001 0.00031 -0.00009 0.00023 -0.78225 D248 -2.83745 0.00001 0.00031 -0.00003 0.00027 -2.83718 D249 0.08858 -0.00002 -0.00104 -0.00065 -0.00169 0.08689 D250 -3.01549 -0.00004 -0.00118 -0.00044 -0.00163 -3.01711 D251 2.78096 0.00000 0.00098 0.00058 0.00156 2.78253 D252 -1.42625 0.00001 0.00097 0.00061 0.00158 -1.42467 D253 0.71465 -0.00001 0.00103 0.00058 0.00161 0.71625 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000040 0.000300 YES Maximum Displacement 0.014919 0.001800 NO RMS Displacement 0.002774 0.001200 NO Predicted change in Energy=-2.309612D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:40:10 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.416950 1.146138 0.881019 2 6 0 -5.480558 -0.736102 -0.261295 3 6 0 -6.506880 -0.495919 -1.368032 4 6 0 -7.848363 -0.148453 -0.688709 5 6 0 -7.642369 0.865581 0.411078 6 1 0 -6.658195 -1.406406 -1.953424 7 1 0 -8.502865 0.277481 -1.462383 8 1 0 -8.494550 1.395684 0.821753 9 1 0 -5.887587 -1.447958 0.465319 10 8 0 -5.277622 0.527697 0.434106 11 8 0 -4.189539 -1.120544 -0.597290 12 8 0 -6.085509 0.526119 -2.257786 13 1 0 -5.666402 1.229821 -1.732366 14 8 0 -8.367740 -1.385249 -0.201429 15 1 0 -9.217295 -1.220957 0.237951 16 6 0 -6.081511 2.206422 1.878943 17 8 0 -7.161375 2.755727 2.429035 18 8 0 -4.932242 2.531893 2.135333 19 6 0 -6.924777 3.812211 3.388363 20 1 0 -7.914327 4.122551 3.719811 21 1 0 -6.335512 3.432560 4.225702 22 1 0 -6.396602 4.640828 2.911617 23 6 0 -2.598440 -0.457007 -2.274131 24 6 0 -1.390075 -1.565384 -0.499574 25 6 0 -1.635467 -2.803342 -1.383689 26 6 0 -3.111482 -2.845701 -1.889747 27 6 0 -3.739829 -1.436707 -1.917002 28 1 0 -2.054061 -0.851355 -3.137955 29 1 0 -1.472187 -3.685429 -0.746554 30 1 0 -3.048761 -3.198181 -2.928463 31 1 0 -4.548052 -1.384117 -2.646073 32 1 0 -1.999394 -1.666756 0.405597 33 8 0 -1.731056 -0.340677 -1.145824 34 8 0 -0.053653 -1.481449 -0.016019 35 8 0 -0.794717 -2.819327 -2.520064 36 1 0 0.113803 -3.047721 -2.221708 37 8 0 -3.957744 -3.664249 -1.107519 38 1 0 -3.767052 -4.590617 -1.322994 39 6 0 -3.120165 0.929379 -2.622362 40 8 0 -3.360436 1.003948 -3.925385 41 8 0 -3.324260 1.827593 -1.820968 42 6 0 1.705934 0.043419 0.474032 43 6 0 3.761572 -1.158912 0.097214 44 6 0 3.336191 -1.069931 -1.380804 45 6 0 1.872903 -1.485171 -1.565596 46 6 0 0.917794 -0.639304 -0.663234 47 1 0 2.183198 0.941585 0.069037 48 1 0 3.979748 -1.753917 -1.947112 49 1 0 1.613373 -1.326079 -2.615078 50 1 0 0.414010 0.125273 -1.248908 51 1 0 4.061512 -2.176064 0.352425 52 8 0 2.687760 -0.844611 1.001601 53 8 0 4.829635 -0.267200 0.277634 54 8 0 3.436411 0.258868 -1.873418 55 1 0 4.318817 0.577377 -1.614914 56 8 0 1.720034 -2.886914 -1.319010 57 1 0 1.402262 -2.981894 -0.404208 58 6 0 0.701023 0.532271 1.523768 59 8 0 0.607066 0.074127 2.764701 60 8 0 -0.074789 1.409703 1.169747 61 6 0 1.315036 -1.055779 3.337531 62 1 0 1.209514 -1.934381 2.702005 63 1 0 2.366790 -0.817488 3.492586 64 1 0 0.818693 -1.216902 4.294779 65 6 0 7.215387 -0.592197 0.520345 66 6 0 7.543386 1.711199 1.034373 67 6 0 6.225749 1.802141 1.825504 68 6 0 5.821975 0.412575 2.365553 69 6 0 5.857128 -0.620293 1.226489 70 1 0 7.983596 -0.874581 1.257761 71 1 0 5.446601 2.141821 1.135915 72 1 0 6.543105 0.110380 3.134020 73 1 0 5.661478 -1.621016 1.623870 74 1 0 7.732398 2.645666 0.497100 75 8 0 7.491030 0.716195 0.016658 76 8 0 8.560597 1.449277 1.979383 77 1 0 9.418740 1.688970 1.596180 78 8 0 6.321812 2.786446 2.828726 79 1 0 7.118234 2.579736 3.347182 80 8 0 4.556406 0.422594 2.995711 81 1 0 3.892484 0.410139 2.284629 82 6 0 7.273768 -1.600102 -0.637662 83 8 0 8.342050 -1.617425 -1.446664 84 8 0 6.388450 -2.409770 -0.812408 85 6 0 9.515780 -0.810058 -1.249419 86 1 0 10.300469 -1.311905 -1.816897 87 1 0 9.354205 0.197669 -1.634075 88 1 0 9.803625 -0.764358 -0.195295 89 6 0 -4.003884 2.203827 -4.415715 90 1 0 -5.047246 2.208093 -4.092837 91 1 0 -3.484285 3.089514 -4.046298 92 1 0 -3.940842 2.138558 -5.500733 93 19 0 -2.675973 1.616946 0.801929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1042780 0.0227792 0.0206841 Leave Link 202 at Thu Oct 23 07:40:10 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8759.4856375697 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:40:10 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.88D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 771 772 775 775 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:40:13 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:40:13 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.000315 -0.000635 0.000526 Rot= 1.000000 -0.000032 -0.000008 -0.000019 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 07:40:15 2014, MaxMem= 1048576000 cpu: 17.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09399891752 DIIS: error= 8.22D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09399891752 IErMin= 1 ErrMin= 8.22D-05 ErrMax= 8.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.903 Goal= None Shift= 0.000 RMSDP=8.85D-06 MaxDP=6.11D-04 OVMax= 8.63D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.85D-06 CP: 1.00D+00 E= -3496.09403835963 Delta-E= -0.000039442104 Rises=F Damp=F DIIS: error= 9.44D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09403835963 IErMin= 2 ErrMin= 9.44D-06 ErrMax= 9.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-07 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-01 0.105D+01 Coeff: -0.506D-01 0.105D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=1.75D-04 DE=-3.94D-05 OVMax= 2.66D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.00D-06 CP: 1.00D+00 1.06D+00 E= -3496.09403820959 Delta-E= 0.000000150032 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09403835963 IErMin= 2 ErrMin= 9.44D-06 ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 5.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-01 0.649D+00 0.400D+00 Coeff: -0.488D-01 0.649D+00 0.400D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=1.35D-04 DE= 1.50D-07 OVMax= 2.37D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.83D-07 CP: 1.00D+00 1.08D+00 4.65D-01 E= -3496.09403899470 Delta-E= -0.000000785109 Rises=F Damp=F DIIS: error= 4.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09403899470 IErMin= 4 ErrMin= 4.56D-06 ErrMax= 4.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-08 BMatP= 5.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.214D+00 0.197D+00 0.607D+00 Coeff: -0.178D-01 0.214D+00 0.197D+00 0.607D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=4.49D-05 DE=-7.85D-07 OVMax= 8.85D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.32D-07 CP: 1.00D+00 1.08D+00 4.78D-01 7.00D-01 E= -3496.09403901361 Delta-E= -0.000000018908 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09403901361 IErMin= 5 ErrMin= 3.01D-06 ErrMax= 3.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-08 BMatP= 3.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-02 0.724D-01 0.895D-01 0.422D+00 0.422D+00 Coeff: -0.646D-02 0.724D-01 0.895D-01 0.422D+00 0.422D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.76D-05 DE=-1.89D-08 OVMax= 3.87D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.29D-08 CP: 1.00D+00 1.08D+00 4.91D-01 7.98D-01 5.60D-01 E= -3496.09403902505 Delta-E= -0.000000011440 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09403902505 IErMin= 6 ErrMin= 3.77D-07 ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-10 BMatP= 1.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-03 0.460D-02 0.159D-01 0.114D+00 0.183D+00 0.683D+00 Coeff: -0.688D-03 0.460D-02 0.159D-01 0.114D+00 0.183D+00 0.683D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=3.37D-06 DE=-1.14D-08 OVMax= 4.60D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 1.00D+00 1.08D+00 4.95D-01 8.12D-01 5.99D-01 CP: 7.63D-01 E= -3496.09403902549 Delta-E= -0.000000000435 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09403902549 IErMin= 7 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-11 BMatP= 3.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-03-0.553D-02-0.742D-03 0.185D-01 0.575D-01 0.372D+00 Coeff-Com: 0.558D+00 Coeff: 0.300D-03-0.553D-02-0.742D-03 0.185D-01 0.575D-01 0.372D+00 Coeff: 0.558D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.15D-06 DE=-4.35D-10 OVMax= 1.99D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.97D-09 CP: 1.00D+00 1.08D+00 4.95D-01 8.15D-01 6.06D-01 CP: 8.13D-01 6.53D-01 E= -3496.09403902615 Delta-E= -0.000000000666 Rises=F Damp=F DIIS: error= 6.07D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09403902615 IErMin= 8 ErrMin= 6.07D-08 ErrMax= 6.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 7.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-03-0.376D-02-0.204D-02-0.627D-03 0.156D-01 0.150D+00 Coeff-Com: 0.334D+00 0.507D+00 Coeff: 0.244D-03-0.376D-02-0.204D-02-0.627D-03 0.156D-01 0.150D+00 Coeff: 0.334D+00 0.507D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=4.24D-09 MaxDP=6.47D-07 DE=-6.66D-10 OVMax= 9.24D-07 SCF Done: E(RB3LYP) = -3496.09403903 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0075 KE= 3.470110151917D+03 PE=-2.569245623329D+04 EE= 9.966766404780D+03 Leave Link 502 at Thu Oct 23 07:43:24 2014, MaxMem= 1048576000 cpu: 1506.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:43:25 2014, MaxMem= 1048576000 cpu: 4.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:43:25 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:44:37 2014, MaxMem= 1048576000 cpu: 574.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.75021091D+00 9.37721035D-01 3.23568152D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067241 -0.000096831 0.000205493 2 6 0.000110474 -0.000119060 0.000062018 3 6 -0.000051656 0.000070355 -0.000087505 4 6 0.000014481 -0.000004695 0.000026753 5 6 0.000060093 0.000054217 -0.000146457 6 1 -0.000016783 0.000010987 0.000004312 7 1 0.000019734 -0.000002528 -0.000016945 8 1 -0.000020325 -0.000035083 0.000023785 9 1 0.000004749 0.000009045 0.000000317 10 8 0.000002866 0.000183429 -0.000109005 11 8 -0.000069785 -0.000044478 -0.000159313 12 8 0.000103082 -0.000089272 0.000084011 13 1 -0.000042438 -0.000009202 -0.000014899 14 8 -0.000008317 -0.000002095 0.000027736 15 1 -0.000011504 -0.000000885 -0.000001035 16 6 -0.000187074 0.000043807 -0.000047495 17 8 -0.000022576 -0.000060889 0.000012855 18 8 0.000600165 -0.000097567 -0.000212257 19 6 -0.000009104 0.000039042 0.000024077 20 1 0.000003388 -0.000003207 -0.000003840 21 1 -0.000000873 0.000000879 -0.000006383 22 1 0.000000734 -0.000003596 -0.000005392 23 6 -0.000246574 -0.000063580 -0.000167460 24 6 -0.000185626 0.000104124 -0.000001614 25 6 -0.000133025 -0.000045428 0.000046123 26 6 -0.000012464 -0.000089049 0.000017308 27 6 0.000102851 0.000052879 0.000164435 28 1 0.000001729 0.000017349 0.000019708 29 1 0.000032389 0.000016894 -0.000005077 30 1 0.000006480 -0.000008593 0.000010431 31 1 0.000002734 0.000001034 -0.000026848 32 1 0.000016845 0.000042569 0.000003540 33 8 0.000064000 -0.000033129 0.000133031 34 8 0.000209227 0.000006102 -0.000140398 35 8 0.000034499 0.000035777 -0.000027487 36 1 0.000028856 -0.000038303 0.000003431 37 8 0.000003974 0.000035633 -0.000034391 38 1 -0.000002995 -0.000004647 0.000010603 39 6 0.000193528 0.000067912 -0.000037687 40 8 -0.000038263 -0.000029710 0.000031593 41 8 -0.000062644 0.000001174 0.000004565 42 6 -0.000052689 0.000162455 -0.000046635 43 6 -0.000088536 0.000028369 0.000032577 44 6 0.000011439 0.000082023 -0.000042805 45 6 0.000120431 -0.000195204 -0.000004652 46 6 -0.000200502 0.000021951 0.000156949 47 1 0.000018517 -0.000027778 0.000013075 48 1 -0.000011798 -0.000013818 0.000009762 49 1 0.000038537 0.000006663 -0.000003755 50 1 0.000026581 -0.000023961 -0.000006553 51 1 0.000031921 -0.000011901 0.000025397 52 8 0.000092621 -0.000161139 -0.000054564 53 8 0.000124781 0.000009340 0.000040255 54 8 -0.000027161 -0.000042631 0.000063934 55 1 -0.000008648 -0.000000421 -0.000013751 56 8 -0.000067359 0.000104107 -0.000064378 57 1 0.000045695 -0.000004584 0.000009117 58 6 0.000003317 0.000091920 -0.000053507 59 8 -0.000056308 0.000098870 -0.000032967 60 8 -0.000018797 -0.000086760 0.000009363 61 6 0.000094111 -0.000156803 0.000073687 62 1 -0.000014069 0.000013433 -0.000028977 63 1 -0.000020174 0.000019786 0.000005476 64 1 -0.000003814 0.000012633 -0.000004393 65 6 0.000015708 -0.000061851 0.000011474 66 6 0.000031279 -0.000038022 -0.000023600 67 6 -0.000015493 -0.000005132 0.000014354 68 6 0.000075953 0.000017536 -0.000017835 69 6 -0.000118426 0.000016276 -0.000064999 70 1 -0.000014727 0.000011598 -0.000007451 71 1 0.000009201 0.000001457 0.000000695 72 1 -0.000002440 0.000007853 -0.000001777 73 1 0.000010831 -0.000000460 0.000019287 74 1 0.000000749 0.000003354 0.000002562 75 8 -0.000000181 0.000034764 -0.000010107 76 8 -0.000023078 0.000039629 0.000020144 77 1 0.000007487 -0.000017131 -0.000011276 78 8 -0.000003960 -0.000007370 0.000005779 79 1 0.000003508 0.000005171 -0.000004138 80 8 -0.000005317 0.000019157 0.000042092 81 1 -0.000018230 -0.000019188 0.000005502 82 6 0.000012079 -0.000007451 -0.000043110 83 8 0.000011592 0.000052515 0.000021520 84 8 -0.000042813 -0.000015264 0.000032459 85 6 -0.000031045 -0.000044607 0.000001722 86 1 0.000007228 0.000008400 0.000004728 87 1 -0.000001720 0.000010626 -0.000003007 88 1 -0.000000455 0.000008175 0.000002126 89 6 0.000041610 -0.000018704 -0.000044259 90 1 -0.000008104 0.000013809 0.000011918 91 1 -0.000021133 -0.000000164 0.000023287 92 1 -0.000005007 -0.000009203 0.000009590 93 19 -0.000380804 0.000156292 0.000255030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600165 RMS 0.000077721 Leave Link 716 at Thu Oct 23 07:44:37 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412435 RMS 0.000041073 Search for a local minimum. Step number 61 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .41073D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= -3.10D-06 DEPred=-2.31D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 7.1973D-01 5.9247D-02 Trust test= 1.34D+00 RLast= 1.97D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 1 -1 1 0 1 0 0 0 1 1 0 1 -1 1 0 1 0 ITU= 1 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00079 0.00175 0.00266 0.00347 0.00492 Eigenvalues --- 0.00509 0.00536 0.00565 0.00593 0.00681 Eigenvalues --- 0.00727 0.00764 0.00882 0.01049 0.01236 Eigenvalues --- 0.01267 0.01355 0.01377 0.01421 0.01461 Eigenvalues --- 0.01512 0.01550 0.01573 0.01603 0.01617 Eigenvalues --- 0.01658 0.01697 0.01708 0.01733 0.01808 Eigenvalues --- 0.01950 0.02017 0.02115 0.02159 0.02263 Eigenvalues --- 0.02376 0.02399 0.02483 0.02564 0.02852 Eigenvalues --- 0.02890 0.03016 0.03190 0.03332 0.03494 Eigenvalues --- 0.03628 0.03788 0.03864 0.04125 0.04325 Eigenvalues --- 0.04380 0.04547 0.04609 0.04631 0.04685 Eigenvalues --- 0.04776 0.04839 0.04841 0.04929 0.04959 Eigenvalues --- 0.05034 0.05151 0.05235 0.05338 0.05346 Eigenvalues --- 0.05414 0.05471 0.05507 0.05582 0.05671 Eigenvalues --- 0.05750 0.05863 0.05984 0.06145 0.06404 Eigenvalues --- 0.06526 0.06563 0.06651 0.06739 0.06791 Eigenvalues --- 0.06890 0.06928 0.06975 0.07080 0.07181 Eigenvalues --- 0.07205 0.07246 0.07401 0.07533 0.07675 Eigenvalues --- 0.07825 0.07837 0.07886 0.08308 0.08735 Eigenvalues --- 0.08997 0.09184 0.09358 0.09478 0.10184 Eigenvalues --- 0.10235 0.10298 0.10318 0.10416 0.10505 Eigenvalues --- 0.10687 0.10768 0.10822 0.10874 0.10960 Eigenvalues --- 0.11311 0.11908 0.12167 0.12785 0.13182 Eigenvalues --- 0.13829 0.14685 0.15023 0.15510 0.15682 Eigenvalues --- 0.15855 0.15943 0.15953 0.15964 0.15983 Eigenvalues --- 0.15989 0.15998 0.16000 0.16003 0.16004 Eigenvalues --- 0.16007 0.16013 0.16017 0.16032 0.16046 Eigenvalues --- 0.16057 0.16117 0.16160 0.16234 0.16301 Eigenvalues --- 0.16392 0.17064 0.17370 0.17767 0.17929 Eigenvalues --- 0.18310 0.18446 0.18917 0.19312 0.19492 Eigenvalues --- 0.19851 0.20158 0.20319 0.20579 0.21232 Eigenvalues --- 0.21471 0.22060 0.22415 0.22766 0.23289 Eigenvalues --- 0.23670 0.24360 0.24644 0.24850 0.25061 Eigenvalues --- 0.25140 0.25257 0.25505 0.25566 0.25695 Eigenvalues --- 0.25907 0.26002 0.26181 0.26447 0.26574 Eigenvalues --- 0.26775 0.26910 0.26973 0.27558 0.27987 Eigenvalues --- 0.28317 0.28573 0.29078 0.29556 0.29896 Eigenvalues --- 0.30404 0.31171 0.31246 0.31349 0.31373 Eigenvalues --- 0.31449 0.31546 0.31663 0.31673 0.31742 Eigenvalues --- 0.31764 0.31785 0.31817 0.31875 0.31932 Eigenvalues --- 0.31949 0.32001 0.32086 0.32167 0.32186 Eigenvalues --- 0.32470 0.33120 0.34004 0.34024 0.34050 Eigenvalues --- 0.34058 0.34128 0.34181 0.34231 0.34247 Eigenvalues --- 0.34264 0.34297 0.34346 0.34380 0.34394 Eigenvalues --- 0.35297 0.36561 0.37938 0.38887 0.39187 Eigenvalues --- 0.39555 0.39991 0.40836 0.41009 0.41806 Eigenvalues --- 0.42255 0.42410 0.42819 0.42899 0.43155 Eigenvalues --- 0.43570 0.43640 0.44090 0.44158 0.44453 Eigenvalues --- 0.44841 0.45149 0.45730 0.45782 0.46061 Eigenvalues --- 0.46170 0.46382 0.48160 0.49469 0.49771 Eigenvalues --- 0.51328 0.52931 0.54149 0.54864 0.55089 Eigenvalues --- 0.56268 0.57036 0.57500 0.57663 0.57813 Eigenvalues --- 0.58098 0.58144 0.58234 0.58306 0.61654 Eigenvalues --- 0.72618 0.74176 0.82270 0.94084 0.96677 Eigenvalues --- 0.97519 1.14224 2.52020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-1.50784213D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.14D-06 SmlDif= 1.00D-05 RMS Error= 0.1029251945D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.42278 0.16861 -0.82823 -0.01669 0.25353 Iteration 1 RMS(Cart)= 0.00282013 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00001422 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 ITry= 1 IFail=0 DXMaxC= 1.71D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53618 0.00000 0.00007 0.00003 0.00010 2.53629 R2 2.59125 0.00009 -0.00017 0.00009 -0.00008 2.59117 R3 2.82359 0.00003 -0.00005 -0.00003 -0.00008 2.82351 R4 7.12675 0.00002 -0.00053 -0.00183 -0.00236 7.12440 R5 2.88819 -0.00002 0.00005 0.00007 0.00012 2.88831 R6 2.07042 -0.00001 0.00006 -0.00003 0.00003 2.07045 R7 2.75275 0.00018 -0.00026 0.00035 0.00010 2.75285 R8 2.62354 -0.00006 -0.00017 -0.00018 -0.00035 2.62319 R9 2.91642 -0.00004 0.00022 0.00000 0.00022 2.91664 R10 2.06540 -0.00001 0.00001 -0.00002 0.00000 2.06539 R11 2.68167 -0.00010 -0.00021 -0.00004 -0.00025 2.68141 R12 2.85357 -0.00004 -0.00010 -0.00003 -0.00013 2.85344 R13 2.07729 0.00000 0.00001 0.00000 0.00002 2.07731 R14 2.69699 0.00002 0.00013 0.00000 0.00013 2.69712 R15 2.04918 0.00001 0.00001 0.00001 0.00002 2.04920 R16 2.70161 -0.00008 -0.00003 -0.00007 -0.00010 2.70150 R17 1.83888 -0.00003 -0.00001 0.00000 -0.00001 1.83887 R18 1.83390 0.00001 -0.00001 0.00002 0.00001 1.83391 R19 2.51443 0.00002 -0.00016 0.00003 -0.00013 2.51430 R20 2.30863 0.00025 -0.00002 0.00011 0.00009 2.30872 R21 6.84100 -0.00007 -0.00275 -0.00378 -0.00652 6.83448 R22 2.73354 0.00003 -0.00007 0.00002 -0.00005 2.73349 R23 5.24577 -0.00041 -0.00437 -0.00474 -0.00912 5.23665 R24 2.05744 0.00000 0.00001 0.00000 0.00000 2.05744 R25 2.06361 0.00000 0.00000 0.00000 0.00000 2.06362 R26 2.06392 0.00000 -0.00001 0.00000 0.00000 2.06392 R27 2.92152 -0.00006 0.00072 -0.00002 0.00070 2.92222 R28 2.06841 -0.00002 0.00001 0.00001 0.00003 2.06844 R29 2.69838 0.00012 -0.00036 0.00005 -0.00031 2.69807 R30 2.87557 0.00000 -0.00010 -0.00010 -0.00021 2.87536 R31 2.91191 0.00002 -0.00004 0.00005 0.00000 2.91191 R32 2.07085 -0.00001 -0.00001 -0.00003 -0.00003 2.07082 R33 2.69497 -0.00005 0.00012 0.00005 0.00017 2.69514 R34 2.69038 0.00012 -0.00015 0.00009 -0.00006 2.69033 R35 2.94973 -0.00005 0.00026 -0.00001 0.00025 2.94999 R36 2.07928 -0.00001 0.00003 -0.00003 0.00000 2.07928 R37 2.67145 0.00006 -0.00021 0.00004 -0.00017 2.67128 R38 2.91583 0.00002 -0.00018 -0.00003 -0.00021 2.91562 R39 2.07621 -0.00001 -0.00001 0.00000 -0.00001 2.07620 R40 2.67118 -0.00003 0.00008 -0.00009 -0.00001 2.67117 R41 2.05931 0.00002 0.00003 -0.00001 0.00002 2.05934 R42 2.72003 -0.00010 -0.00008 -0.00002 -0.00010 2.71993 R43 1.85789 0.00004 0.00003 0.00001 0.00004 1.85793 R44 1.83308 0.00000 -0.00003 0.00001 -0.00002 1.83307 R45 2.50783 -0.00003 0.00010 -0.00001 0.00008 2.50791 R46 2.30723 0.00002 -0.00001 0.00001 0.00000 2.30723 R47 2.73466 -0.00001 0.00003 -0.00003 -0.00001 2.73466 R48 2.91573 -0.00003 -0.00003 0.00013 0.00009 2.91582 R49 2.06880 -0.00002 0.00002 -0.00003 -0.00001 2.06879 R50 2.69305 0.00012 0.00014 0.00009 0.00023 2.69328 R51 2.89737 -0.00002 0.00005 -0.00009 -0.00004 2.89733 R52 2.91128 0.00003 0.00003 0.00002 0.00005 2.91133 R53 2.06118 0.00003 0.00005 0.00002 0.00007 2.06125 R54 2.71869 -0.00008 -0.00014 -0.00007 -0.00021 2.71849 R55 2.65132 0.00005 0.00011 0.00004 0.00015 2.65147 R56 2.89553 -0.00001 0.00015 -0.00002 0.00012 2.89565 R57 2.07242 0.00000 0.00001 -0.00001 0.00000 2.07242 R58 2.68475 -0.00006 -0.00001 -0.00005 -0.00005 2.68470 R59 2.95304 0.00011 -0.00003 0.00019 0.00017 2.95321 R60 2.06498 0.00000 -0.00001 0.00000 -0.00001 2.06496 R61 2.70505 -0.00011 -0.00026 -0.00005 -0.00031 2.70474 R62 2.05398 -0.00003 0.00003 -0.00002 0.00001 2.05398 R63 2.72589 -0.00007 0.00000 -0.00010 -0.00010 2.72579 R64 1.83888 -0.00001 -0.00003 0.00000 -0.00003 1.83885 R65 1.83883 -0.00001 -0.00012 0.00001 -0.00011 1.83873 R66 2.50604 0.00002 -0.00009 0.00003 -0.00006 2.50598 R67 2.31220 -0.00005 0.00001 0.00000 0.00000 2.31220 R68 2.74241 0.00014 -0.00014 0.00013 -0.00001 2.74240 R69 2.05882 0.00001 0.00003 -0.00001 0.00001 2.05883 R70 2.05886 -0.00001 0.00002 -0.00001 0.00001 2.05887 R71 2.06027 0.00000 0.00000 0.00000 -0.00001 2.06026 R72 2.89338 -0.00003 -0.00009 -0.00003 -0.00012 2.89326 R73 2.08185 -0.00002 0.00001 -0.00003 -0.00002 2.08183 R74 2.70011 0.00002 0.00002 0.00003 0.00005 2.70015 R75 2.90321 -0.00002 -0.00009 0.00000 -0.00009 2.90312 R76 2.90940 0.00001 -0.00004 0.00002 -0.00002 2.90937 R77 2.06803 0.00000 0.00002 -0.00001 0.00001 2.06805 R78 2.69146 -0.00001 0.00012 0.00005 0.00018 2.69164 R79 2.67005 -0.00001 -0.00012 -0.00001 -0.00013 2.66992 R80 2.91874 0.00000 0.00002 -0.00003 0.00000 2.91874 R81 2.06836 -0.00001 0.00001 -0.00001 0.00001 2.06836 R82 2.66213 0.00000 -0.00001 0.00002 0.00002 2.66214 R83 2.90645 0.00004 0.00010 -0.00001 0.00009 2.90653 R84 2.07172 0.00000 0.00001 -0.00001 -0.00001 2.07172 R85 2.67172 0.00004 -0.00001 0.00005 0.00004 2.67176 R86 2.06805 0.00001 0.00000 0.00001 0.00002 2.06807 R87 1.83285 0.00001 -0.00002 0.00002 0.00000 1.83284 R88 1.83781 0.00000 -0.00003 0.00002 -0.00002 1.83780 R89 1.83856 0.00001 -0.00007 0.00002 -0.00005 1.83852 R90 2.53252 -0.00003 0.00002 0.00005 0.00007 2.53259 R91 2.29108 0.00004 0.00001 0.00001 0.00002 2.29110 R92 2.71779 -0.00003 -0.00003 0.00001 -0.00002 2.71777 R93 2.06112 0.00000 0.00000 0.00000 0.00000 2.06112 R94 2.06108 0.00001 0.00000 -0.00001 -0.00001 2.06108 R95 2.06674 0.00000 0.00001 0.00001 0.00001 2.06675 R96 2.06393 0.00001 -0.00004 0.00001 -0.00003 2.06391 R97 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R98 2.05755 -0.00001 0.00003 -0.00001 0.00002 2.05756 A1 2.15345 -0.00006 -0.00004 -0.00010 -0.00014 2.15332 A2 2.19837 0.00003 0.00006 -0.00014 -0.00008 2.19828 A3 2.75045 0.00000 0.00017 0.00095 0.00112 2.75157 A4 1.92964 0.00003 -0.00006 0.00025 0.00018 1.92982 A5 0.68451 0.00006 0.00074 0.00089 0.00163 0.68614 A6 1.91015 0.00004 -0.00021 -0.00003 -0.00024 1.90991 A7 1.87853 -0.00001 -0.00020 -0.00019 -0.00039 1.87814 A8 2.08601 -0.00016 0.00031 0.00018 0.00049 2.08650 A9 1.87428 -0.00003 0.00009 -0.00032 -0.00023 1.87406 A10 1.90293 0.00003 0.00018 -0.00046 -0.00028 1.90264 A11 1.79900 0.00014 -0.00019 0.00082 0.00063 1.79963 A12 1.87584 0.00000 -0.00010 -0.00003 -0.00013 1.87571 A13 1.92826 0.00002 0.00017 0.00005 0.00022 1.92848 A14 1.94745 -0.00007 0.00012 -0.00007 0.00005 1.94750 A15 1.87861 -0.00003 -0.00020 0.00000 -0.00020 1.87841 A16 1.95189 0.00008 -0.00013 0.00013 0.00001 1.95190 A17 1.88101 0.00000 0.00013 -0.00008 0.00005 1.88106 A18 1.93178 0.00003 0.00007 0.00001 0.00009 1.93187 A19 1.87023 -0.00001 -0.00014 -0.00003 -0.00017 1.87005 A20 1.84575 -0.00001 0.00002 0.00009 0.00010 1.84586 A21 1.91094 0.00000 -0.00004 0.00003 -0.00002 1.91092 A22 1.96375 -0.00002 0.00008 -0.00008 0.00000 1.96375 A23 1.93843 0.00001 0.00001 -0.00002 0.00000 1.93843 A24 2.11760 0.00006 -0.00010 0.00017 0.00007 2.11767 A25 2.07459 -0.00002 0.00010 -0.00003 0.00007 2.07466 A26 2.09082 -0.00005 -0.00001 -0.00013 -0.00013 2.09068 A27 2.01654 -0.00004 0.00004 -0.00033 -0.00029 2.01625 A28 2.18605 -0.00004 0.00013 0.00022 0.00035 2.18641 A29 1.88617 0.00000 0.00007 -0.00003 0.00004 1.88621 A30 1.90334 0.00000 -0.00004 0.00005 0.00001 1.90335 A31 1.96803 -0.00002 0.00022 0.00007 0.00029 1.96832 A32 2.14172 -0.00008 -0.00023 -0.00002 -0.00025 2.14147 A33 2.17332 0.00010 0.00000 -0.00004 -0.00004 2.17328 A34 2.83608 0.00000 -0.00115 -0.00083 -0.00197 2.83410 A35 2.02968 0.00003 0.00008 0.00007 0.00015 2.02984 A36 1.83529 0.00000 -0.00002 0.00000 -0.00002 1.83527 A37 1.92076 0.00000 0.00000 0.00001 0.00001 1.92078 A38 1.92167 -0.00001 0.00004 -0.00003 0.00002 1.92169 A39 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A40 1.93496 0.00001 -0.00001 0.00000 -0.00001 1.93494 A41 1.91507 0.00000 -0.00001 0.00001 0.00000 1.91507 A42 1.89778 0.00000 -0.00025 -0.00016 -0.00041 1.89736 A43 1.89395 -0.00004 -0.00009 -0.00001 -0.00010 1.89386 A44 1.95745 0.00009 -0.00020 0.00043 0.00023 1.95768 A45 1.92927 0.00001 0.00019 -0.00001 0.00019 1.92945 A46 1.89459 -0.00003 0.00000 -0.00021 -0.00021 1.89438 A47 1.89112 -0.00002 0.00036 -0.00005 0.00032 1.89143 A48 1.88711 -0.00001 -0.00021 -0.00001 -0.00022 1.88688 A49 1.97344 0.00005 0.00017 0.00009 0.00026 1.97370 A50 1.97331 -0.00006 0.00009 -0.00002 0.00007 1.97338 A51 1.89737 -0.00001 -0.00037 -0.00008 -0.00045 1.89692 A52 1.82022 0.00001 0.00017 -0.00005 0.00012 1.82034 A53 1.90469 0.00002 0.00013 0.00006 0.00018 1.90487 A54 1.93735 0.00000 0.00038 0.00015 0.00053 1.93788 A55 1.86313 -0.00001 -0.00013 -0.00007 -0.00021 1.86293 A56 1.95583 -0.00001 0.00020 -0.00007 0.00013 1.95595 A57 1.88210 0.00001 -0.00029 0.00006 -0.00023 1.88187 A58 1.87702 0.00002 -0.00015 0.00001 -0.00014 1.87687 A59 1.94781 -0.00001 -0.00001 -0.00007 -0.00008 1.94773 A60 1.94552 -0.00002 0.00014 -0.00008 0.00006 1.94558 A61 1.83509 0.00000 -0.00039 -0.00003 -0.00042 1.83467 A62 1.98496 0.00002 0.00004 0.00003 0.00006 1.98502 A63 1.87497 0.00002 0.00012 -0.00005 0.00007 1.87504 A64 1.87001 -0.00001 0.00023 0.00006 0.00029 1.87030 A65 1.95151 -0.00001 -0.00014 0.00007 -0.00007 1.95143 A66 1.88109 0.00000 0.00006 0.00066 0.00072 1.88181 A67 1.88992 -0.00001 0.00004 -0.00038 -0.00034 1.88958 A68 1.95370 0.00001 -0.00004 0.00009 0.00005 1.95375 A69 1.85678 0.00005 -0.00036 -0.00019 -0.00055 1.85623 A70 1.94167 -0.00002 0.00014 -0.00007 0.00007 1.94174 A71 1.93683 -0.00002 0.00014 -0.00011 0.00002 1.93685 A72 2.01900 -0.00002 0.00007 -0.00016 -0.00009 2.01891 A73 2.11216 0.00021 -0.00031 0.00021 -0.00011 2.11206 A74 1.88417 0.00001 -0.00034 -0.00021 -0.00055 1.88362 A75 1.88852 0.00002 -0.00007 -0.00003 -0.00010 1.88841 A76 1.91555 -0.00003 0.00001 -0.00012 -0.00010 1.91545 A77 2.18630 0.00003 0.00007 0.00008 0.00014 2.18645 A78 2.18080 0.00000 -0.00003 0.00003 0.00000 2.18081 A79 2.04854 -0.00002 -0.00014 0.00000 -0.00015 2.04839 A80 1.88918 0.00003 -0.00003 0.00008 0.00004 1.88923 A81 1.92736 0.00001 0.00002 -0.00013 -0.00010 1.92726 A82 1.88697 -0.00009 0.00031 0.00023 0.00054 1.88751 A83 1.92606 -0.00003 -0.00024 -0.00012 -0.00036 1.92570 A84 1.85192 0.00004 -0.00012 0.00002 -0.00011 1.85181 A85 1.97880 0.00003 0.00006 -0.00005 0.00000 1.97880 A86 1.93293 0.00000 -0.00016 0.00008 -0.00007 1.93285 A87 1.96534 -0.00001 -0.00003 -0.00010 -0.00012 1.96522 A88 1.87220 -0.00001 0.00008 -0.00004 0.00004 1.87224 A89 1.83578 0.00001 0.00014 0.00002 0.00016 1.83594 A90 1.93185 -0.00002 -0.00012 -0.00001 -0.00013 1.93172 A91 1.92678 0.00003 0.00008 0.00004 0.00012 1.92690 A92 1.94308 0.00003 -0.00019 -0.00004 -0.00023 1.94285 A93 1.87272 -0.00002 0.00003 0.00004 0.00007 1.87279 A94 1.94679 0.00000 0.00011 0.00000 0.00011 1.94690 A95 1.90616 -0.00002 -0.00008 -0.00002 -0.00009 1.90607 A96 1.85357 -0.00002 0.00018 -0.00003 0.00016 1.85372 A97 1.94217 0.00003 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-0.00032 -0.00016 -1.12241 D213 0.92758 0.00000 0.00025 -0.00026 -0.00001 0.92757 D214 -1.13302 0.00000 0.00024 -0.00026 -0.00002 -1.13304 D215 3.13187 0.00000 0.00026 -0.00030 -0.00004 3.13183 D216 -1.21642 -0.00001 0.00036 -0.00041 -0.00005 -1.21647 D217 3.00616 -0.00001 0.00035 -0.00041 -0.00006 3.00611 D218 0.98786 -0.00001 0.00037 -0.00045 -0.00008 0.98779 D219 -1.02593 0.00000 -0.00023 0.00019 -0.00004 -1.02598 D220 -3.11587 0.00000 -0.00018 0.00020 0.00002 -3.11585 D221 1.06228 -0.00001 -0.00025 0.00026 0.00001 1.06229 D222 -2.79691 -0.00001 -0.00029 0.00000 -0.00029 -2.79720 D223 -0.69550 -0.00002 -0.00012 -0.00008 -0.00021 -0.69571 D224 1.34085 -0.00001 -0.00015 -0.00011 -0.00025 1.34059 D225 -0.88408 0.00001 -0.00020 -0.00008 -0.00027 -0.88435 D226 1.18776 0.00001 -0.00021 -0.00008 -0.00029 1.18747 D227 -3.04773 -0.00001 -0.00007 -0.00008 -0.00015 -3.04788 D228 1.17034 0.00001 -0.00015 -0.00010 -0.00026 1.17009 D229 -3.04100 0.00001 -0.00016 -0.00011 -0.00027 -3.04127 D230 -0.99331 -0.00001 -0.00003 -0.00011 -0.00013 -0.99344 D231 -3.05876 0.00001 -0.00022 -0.00006 -0.00028 -3.05904 D232 -0.98692 0.00000 -0.00023 -0.00007 -0.00030 -0.98722 D233 1.06078 -0.00001 -0.00010 -0.00007 -0.00016 1.06061 D234 -0.92599 0.00000 -0.00072 -0.00023 -0.00095 -0.92694 D235 1.24950 0.00001 -0.00075 -0.00025 -0.00100 1.24850 D236 -2.95959 0.00000 -0.00078 -0.00023 -0.00101 -2.96060 D237 -1.14728 0.00006 0.00008 0.00052 0.00060 -1.14668 D238 0.92810 0.00000 0.00007 0.00042 0.00049 0.92859 D239 3.05117 -0.00001 0.00015 0.00036 0.00051 3.05168 D240 3.06267 0.00005 0.00007 0.00052 0.00059 3.06326 D241 -1.14513 -0.00001 0.00007 0.00041 0.00048 -1.14465 D242 0.97794 -0.00001 0.00015 0.00035 0.00050 0.97844 D243 1.03392 0.00006 0.00004 0.00052 0.00056 1.03448 D244 3.10931 0.00000 0.00003 0.00041 0.00045 3.10975 D245 -1.05081 0.00000 0.00012 0.00035 0.00047 -1.05035 D246 1.37188 0.00002 0.00021 0.00024 0.00044 1.37233 D247 -0.78225 0.00001 0.00027 0.00025 0.00053 -0.78172 D248 -2.83718 0.00001 0.00029 0.00025 0.00055 -2.83664 D249 0.08689 -0.00001 -0.00140 -0.00026 -0.00167 0.08522 D250 -3.01711 -0.00001 -0.00114 -0.00039 -0.00153 -3.01864 D251 2.78253 0.00000 0.00079 0.00069 0.00149 2.78401 D252 -1.42467 0.00000 0.00078 0.00071 0.00149 -1.42319 D253 0.71625 -0.00001 0.00079 0.00072 0.00152 0.71777 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.017143 0.001800 NO RMS Displacement 0.002825 0.001200 NO Predicted change in Energy=-2.681917D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:44:37 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.414426 1.146250 0.880156 2 6 0 -5.481233 -0.737031 -0.262629 3 6 0 -6.507478 -0.495376 -1.369207 4 6 0 -7.848317 -0.145890 -0.689383 5 6 0 -7.640482 0.867230 0.410806 6 1 0 -6.660566 -1.405604 -1.954536 7 1 0 -8.502088 0.281586 -1.462838 8 1 0 -8.491924 1.397829 0.822401 9 1 0 -5.889834 -1.447403 0.464577 10 8 0 -5.276138 0.526955 0.431904 11 8 0 -4.191305 -1.124910 -0.598105 12 8 0 -6.084916 0.525937 -2.259014 13 1 0 -5.666022 1.229767 -1.733605 14 8 0 -8.369937 -1.382026 -0.202625 15 1 0 -9.219187 -1.216408 0.236858 16 6 0 -6.077291 2.206075 1.877933 17 8 0 -7.155991 2.757591 2.427930 18 8 0 -4.927349 2.529474 2.134152 19 6 0 -6.917465 3.813190 3.387712 20 1 0 -7.906459 4.125225 3.719232 21 1 0 -6.328959 3.432081 4.224923 22 1 0 -6.387730 4.641038 2.911367 23 6 0 -2.598626 -0.457608 -2.273230 24 6 0 -1.391299 -1.567131 -0.498866 25 6 0 -1.635952 -2.804479 -1.384044 26 6 0 -3.111253 -2.846684 -1.892602 27 6 0 -3.740412 -1.438140 -1.918055 28 1 0 -2.053264 -0.851635 -3.136598 29 1 0 -1.473949 -3.686864 -0.746998 30 1 0 -3.046183 -3.196925 -2.931924 31 1 0 -4.548140 -1.384852 -2.647642 32 1 0 -2.001115 -1.669553 0.405830 33 8 0 -1.732866 -0.341807 -1.143830 34 8 0 -0.055173 -1.483123 -0.014600 35 8 0 -0.793532 -2.820455 -2.519067 36 1 0 0.114410 -3.048728 -2.218795 37 8 0 -3.958220 -3.667759 -1.113802 38 1 0 -3.767169 -4.593389 -1.332066 39 6 0 -3.120052 0.928660 -2.621906 40 8 0 -3.360973 1.002471 -3.924897 41 8 0 -3.322207 1.827916 -1.821186 42 6 0 1.704695 0.041348 0.476280 43 6 0 3.761021 -1.158927 0.098002 44 6 0 3.335089 -1.069008 -1.379826 45 6 0 1.872067 -1.485606 -1.564212 46 6 0 0.916399 -0.640806 -0.661288 47 1 0 2.181936 0.939724 0.071741 48 1 0 3.978973 -1.751971 -1.946993 49 1 0 1.612086 -1.326413 -2.613560 50 1 0 0.412576 0.124096 -1.246511 51 1 0 4.062416 -2.175989 0.352015 52 8 0 2.687039 -0.846925 1.002808 53 8 0 4.828137 -0.266081 0.279043 54 8 0 3.433934 0.260239 -1.871424 55 1 0 4.316400 0.579087 -1.613603 56 8 0 1.720662 -2.887504 -1.318570 57 1 0 1.406878 -2.984287 -0.402641 58 6 0 0.700557 0.529735 1.526940 59 8 0 0.607750 0.071546 2.767911 60 8 0 -0.075966 1.406768 1.173486 61 6 0 1.315723 -1.058826 3.339807 62 1 0 1.209340 -1.937189 2.704084 63 1 0 2.367710 -0.821018 3.494063 64 1 0 0.820072 -1.220056 4.297391 65 6 0 7.213961 -0.591119 0.520709 66 6 0 7.541707 1.712680 1.033300 67 6 0 6.224576 1.803598 1.825251 68 6 0 5.821657 0.414125 2.366169 69 6 0 5.856044 -0.619144 1.227381 70 1 0 7.982527 -0.872670 1.258058 71 1 0 5.444841 2.142729 1.136050 72 1 0 6.543565 0.112362 3.134071 73 1 0 5.660495 -1.619682 1.625304 74 1 0 7.730042 2.646899 0.495344 75 8 0 7.488870 0.717084 0.016059 76 8 0 8.559638 1.451582 1.977660 77 1 0 9.417454 1.691115 1.593630 78 8 0 6.320949 2.788369 2.827999 79 1 0 7.117249 2.581718 3.346648 80 8 0 4.556580 0.423959 2.997368 81 1 0 3.892203 0.410602 2.286762 82 6 0 7.272243 -1.599673 -0.636672 83 8 0 8.340174 -1.617089 -1.446193 84 8 0 6.387216 -2.409894 -0.810389 85 6 0 9.512954 -0.807791 -1.251300 86 1 0 10.297565 -1.308929 -1.819515 87 1 0 9.349316 0.199379 -1.636529 88 1 0 9.802282 -0.760818 -0.197632 89 6 0 -4.003662 2.202614 -4.415566 90 1 0 -5.046823 2.208063 -4.092107 91 1 0 -3.483008 3.088063 -4.047061 92 1 0 -3.941323 2.136576 -5.500588 93 19 0 -2.674805 1.618009 0.802099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1042385 0.0227877 0.0206905 Leave Link 202 at Thu Oct 23 07:44:37 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8759.7046935460 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:44:37 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 771 772 775 776 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:44:40 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:44:40 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.000089 -0.000297 0.000232 Rot= 1.000000 0.000019 0.000019 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 07:44:42 2014, MaxMem= 1048576000 cpu: 17.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09400110600 DIIS: error= 7.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09400110600 IErMin= 1 ErrMin= 7.02D-05 ErrMax= 7.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 2.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 RMSDP=9.48D-06 MaxDP=7.42D-04 OVMax= 6.72D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.48D-06 CP: 1.00D+00 E= -3496.09404185490 Delta-E= -0.000040748901 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09404185490 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-07 BMatP= 2.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-01 0.104D+01 Coeff: -0.373D-01 0.104D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=2.08D-04 DE=-4.07D-05 OVMax= 3.45D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.38D-06 CP: 1.00D+00 1.04D+00 E= -3496.09404139085 Delta-E= 0.000000464055 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09404185490 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 6.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-01 0.658D+00 0.388D+00 Coeff: -0.465D-01 0.658D+00 0.388D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=1.68D-04 DE= 4.64D-07 OVMax= 2.98D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.69D-07 CP: 1.00D+00 1.07D+00 4.65D-01 E= -3496.09404257077 Delta-E= -0.000001179920 Rises=F Damp=F DIIS: error= 5.55D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09404257077 IErMin= 4 ErrMin= 5.55D-06 ErrMax= 5.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-08 BMatP= 6.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-01 0.245D+00 0.199D+00 0.576D+00 Coeff: -0.197D-01 0.245D+00 0.199D+00 0.576D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=4.31D-05 DE=-1.18D-06 OVMax= 9.10D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.61D-07 CP: 1.00D+00 1.07D+00 4.69D-01 6.30D-01 E= -3496.09404259987 Delta-E= -0.000000029100 Rises=F Damp=F DIIS: error= 3.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09404259987 IErMin= 5 ErrMin= 3.19D-06 ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 5.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.689D-02 0.792D-01 0.821D-01 0.392D+00 0.454D+00 Coeff: -0.689D-02 0.792D-01 0.821D-01 0.392D+00 0.454D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=1.62D-05 DE=-2.91D-08 OVMax= 3.65D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.11D-08 CP: 1.00D+00 1.07D+00 4.79D-01 7.32D-01 5.91D-01 E= -3496.09404261362 Delta-E= -0.000000013755 Rises=F Damp=F DIIS: error= 4.10D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09404261362 IErMin= 6 ErrMin= 4.10D-07 ErrMax= 4.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-10 BMatP= 1.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.139D-01 0.207D-01 0.134D+00 0.215D+00 0.618D+00 Coeff: -0.141D-02 0.139D-01 0.207D-01 0.134D+00 0.215D+00 0.618D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=3.15D-08 MaxDP=3.52D-06 DE=-1.38D-08 OVMax= 5.26D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.17D-08 CP: 1.00D+00 1.07D+00 4.82D-01 7.45D-01 6.26D-01 CP: 7.38D-01 E= -3496.09404261352 Delta-E= 0.000000000098 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -3496.09404261362 IErMin= 7 ErrMin= 1.93D-07 ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-11 BMatP= 5.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.663D-04-0.262D-02 0.133D-02 0.272D-01 0.669D-01 0.347D+00 Coeff-Com: 0.560D+00 Coeff: 0.663D-04-0.262D-02 0.133D-02 0.272D-01 0.669D-01 0.347D+00 Coeff: 0.560D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=1.53D-06 DE= 9.82D-11 OVMax= 2.21D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.03D-09 CP: 1.00D+00 1.07D+00 4.82D-01 7.47D-01 6.31D-01 CP: 7.86D-01 6.22D-01 E= -3496.09404261444 Delta-E= -0.000000000915 Rises=F Damp=F DIIS: error= 8.57D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09404261444 IErMin= 8 ErrMin= 8.57D-08 ErrMax= 8.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 9.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-03-0.313D-02-0.127D-02 0.329D-02 0.201D-01 0.153D+00 Coeff-Com: 0.351D+00 0.477D+00 Coeff: 0.182D-03-0.313D-02-0.127D-02 0.329D-02 0.201D-01 0.153D+00 Coeff: 0.351D+00 0.477D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=4.62D-09 MaxDP=7.83D-07 DE=-9.15D-10 OVMax= 1.23D-06 SCF Done: E(RB3LYP) = -3496.09404261 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0075 KE= 3.470111076481D+03 PE=-2.569289915903D+04 EE= 9.966989346388D+03 Leave Link 502 at Thu Oct 23 07:47:54 2014, MaxMem= 1048576000 cpu: 1522.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:47:54 2014, MaxMem= 1048576000 cpu: 4.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:47:54 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:49:06 2014, MaxMem= 1048576000 cpu: 572.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.74543272D+00 9.44301451D-01 3.22750763D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139848 -0.000048257 0.000127808 2 6 0.000054953 -0.000120913 0.000042590 3 6 -0.000097069 -0.000002812 -0.000020801 4 6 0.000024563 -0.000055704 0.000001929 5 6 0.000074984 0.000060136 -0.000095674 6 1 0.000014129 0.000009634 -0.000002670 7 1 0.000011062 -0.000007886 -0.000011310 8 1 -0.000011857 -0.000027524 0.000024701 9 1 0.000026118 0.000000071 -0.000004067 10 8 0.000044220 0.000216826 -0.000049066 11 8 -0.000061237 -0.000078244 -0.000146853 12 8 0.000120423 -0.000027428 0.000028453 13 1 -0.000041736 -0.000014330 0.000001183 14 8 0.000021403 0.000039718 0.000009928 15 1 -0.000007496 0.000001444 -0.000003824 16 6 -0.000123486 0.000044384 -0.000047207 17 8 -0.000060786 -0.000102134 0.000011982 18 8 0.000528129 -0.000057420 -0.000162251 19 6 -0.000002228 0.000054374 0.000030248 20 1 0.000005450 -0.000002375 -0.000003711 21 1 -0.000001027 -0.000000595 -0.000007723 22 1 0.000001002 -0.000003165 -0.000007631 23 6 -0.000418116 -0.000176353 -0.000133130 24 6 -0.000267717 0.000113478 0.000044423 25 6 -0.000215029 -0.000079712 0.000060183 26 6 0.000021797 -0.000108026 0.000061210 27 6 0.000168102 0.000103892 0.000088381 28 1 0.000014051 0.000025952 0.000016075 29 1 0.000036024 0.000020738 0.000001324 30 1 -0.000020989 0.000008531 0.000001791 31 1 0.000000690 0.000001669 -0.000021980 32 1 0.000042951 0.000038845 0.000025727 33 8 0.000143615 -0.000017650 0.000116724 34 8 0.000240830 -0.000015123 -0.000186743 35 8 0.000094502 0.000040942 -0.000016995 36 1 0.000053372 -0.000038051 -0.000078776 37 8 -0.000000731 0.000050128 -0.000044078 38 1 0.000002320 -0.000010659 0.000021622 39 6 0.000344569 0.000132394 -0.000058039 40 8 -0.000085659 -0.000016663 0.000062883 41 8 -0.000138556 -0.000032771 0.000006082 42 6 0.000006942 0.000149310 0.000007408 43 6 -0.000060772 0.000007990 0.000012114 44 6 -0.000005360 0.000056564 -0.000024915 45 6 0.000111530 -0.000100484 -0.000022683 46 6 -0.000188827 0.000044407 0.000183322 47 1 -0.000002285 -0.000022833 -0.000000836 48 1 -0.000012560 -0.000018190 0.000009503 49 1 0.000027846 0.000002418 0.000003279 50 1 0.000039497 -0.000010466 -0.000018844 51 1 0.000014983 0.000017676 0.000026379 52 8 0.000063667 -0.000146604 -0.000036849 53 8 0.000081949 -0.000042574 0.000034315 54 8 -0.000031775 -0.000038642 0.000046567 55 1 -0.000002651 0.000009751 -0.000002639 56 8 -0.000075930 0.000022150 -0.000045829 57 1 0.000033324 0.000021426 0.000032810 58 6 -0.000075414 0.000023634 -0.000118335 59 8 -0.000039967 0.000100397 -0.000026346 60 8 0.000040671 -0.000051610 0.000032337 61 6 0.000109754 -0.000149334 0.000064483 62 1 -0.000016659 0.000015018 -0.000032214 63 1 -0.000022571 0.000026824 0.000007179 64 1 -0.000001069 0.000010677 -0.000003783 65 6 0.000039529 -0.000040645 -0.000010521 66 6 0.000019244 -0.000037296 -0.000069837 67 6 -0.000018880 -0.000000737 0.000037303 68 6 0.000041911 -0.000010717 -0.000041212 69 6 -0.000086928 0.000066274 -0.000008625 70 1 0.000002153 -0.000000548 -0.000020093 71 1 0.000015362 0.000002461 0.000006077 72 1 -0.000009328 0.000007430 0.000005424 73 1 0.000016287 0.000006639 0.000006796 74 1 -0.000000381 0.000001205 0.000006006 75 8 -0.000003574 0.000053821 0.000036436 76 8 -0.000012618 0.000023041 0.000029524 77 1 0.000009278 -0.000014427 -0.000009823 78 8 -0.000016696 -0.000008467 -0.000001923 79 1 0.000012943 0.000005083 -0.000011229 80 8 0.000001226 0.000011412 0.000044037 81 1 -0.000033316 -0.000006410 -0.000004723 82 6 0.000053319 -0.000004770 -0.000062144 83 8 -0.000038907 0.000045592 0.000022308 84 8 -0.000032181 -0.000020105 0.000025541 85 6 -0.000016058 -0.000049748 0.000013025 86 1 0.000004627 0.000004376 0.000004902 87 1 0.000001001 0.000007595 -0.000002285 88 1 -0.000005535 0.000008863 0.000002524 89 6 0.000063000 -0.000023891 -0.000073056 90 1 -0.000014424 0.000011171 0.000012978 91 1 -0.000023210 -0.000000582 0.000023834 92 1 -0.000009705 -0.000005483 0.000013898 93 19 -0.000348154 0.000121990 0.000215719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528129 RMS 0.000080656 Leave Link 716 at Thu Oct 23 07:49:06 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333812 RMS 0.000046231 Search for a local minimum. Step number 62 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46231D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 DE= -3.59D-06 DEPred=-2.68D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 7.1973D-01 7.5746D-02 Trust test= 1.34D+00 RLast= 2.52D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 1 -1 1 0 1 0 0 0 1 1 0 1 -1 1 0 1 ITU= 0 1 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00091 0.00175 0.00284 0.00339 0.00462 Eigenvalues --- 0.00504 0.00549 0.00566 0.00591 0.00636 Eigenvalues --- 0.00723 0.00764 0.00881 0.01013 0.01214 Eigenvalues --- 0.01269 0.01350 0.01377 0.01422 0.01461 Eigenvalues --- 0.01513 0.01548 0.01576 0.01602 0.01622 Eigenvalues --- 0.01658 0.01678 0.01708 0.01729 0.01806 Eigenvalues --- 0.01960 0.02023 0.02100 0.02154 0.02272 Eigenvalues --- 0.02330 0.02384 0.02482 0.02547 0.02758 Eigenvalues --- 0.02877 0.03014 0.03178 0.03337 0.03494 Eigenvalues --- 0.03626 0.03741 0.03815 0.04122 0.04305 Eigenvalues --- 0.04376 0.04534 0.04610 0.04625 0.04680 Eigenvalues --- 0.04774 0.04839 0.04843 0.04939 0.04960 Eigenvalues --- 0.05085 0.05098 0.05257 0.05334 0.05350 Eigenvalues --- 0.05410 0.05449 0.05511 0.05574 0.05673 Eigenvalues --- 0.05735 0.05853 0.05986 0.06137 0.06406 Eigenvalues --- 0.06464 0.06547 0.06622 0.06736 0.06802 Eigenvalues --- 0.06889 0.06904 0.06991 0.07080 0.07185 Eigenvalues --- 0.07196 0.07239 0.07418 0.07552 0.07697 Eigenvalues --- 0.07829 0.07865 0.07914 0.08323 0.08737 Eigenvalues --- 0.08984 0.09183 0.09317 0.09490 0.10172 Eigenvalues --- 0.10227 0.10298 0.10317 0.10415 0.10509 Eigenvalues --- 0.10722 0.10768 0.10822 0.10884 0.10961 Eigenvalues --- 0.11245 0.11854 0.12155 0.12785 0.13180 Eigenvalues --- 0.13784 0.14689 0.15051 0.15503 0.15699 Eigenvalues --- 0.15864 0.15930 0.15951 0.15964 0.15981 Eigenvalues --- 0.15988 0.15998 0.16000 0.16002 0.16004 Eigenvalues --- 0.16006 0.16011 0.16013 0.16031 0.16046 Eigenvalues --- 0.16055 0.16117 0.16170 0.16214 0.16301 Eigenvalues --- 0.16345 0.17055 0.17406 0.17671 0.17962 Eigenvalues --- 0.18252 0.18421 0.18916 0.19313 0.19474 Eigenvalues --- 0.19852 0.20148 0.20336 0.20593 0.21175 Eigenvalues --- 0.21450 0.22038 0.22451 0.22758 0.23253 Eigenvalues --- 0.23545 0.24291 0.24597 0.24857 0.25042 Eigenvalues --- 0.25135 0.25264 0.25516 0.25545 0.25680 Eigenvalues --- 0.25896 0.26063 0.26194 0.26440 0.26567 Eigenvalues --- 0.26784 0.26890 0.27045 0.27560 0.28014 Eigenvalues --- 0.28334 0.28659 0.29074 0.29608 0.29884 Eigenvalues --- 0.30456 0.30995 0.31210 0.31313 0.31398 Eigenvalues --- 0.31440 0.31543 0.31661 0.31700 0.31733 Eigenvalues --- 0.31760 0.31781 0.31819 0.31910 0.31946 Eigenvalues --- 0.31950 0.32002 0.32099 0.32173 0.32211 Eigenvalues --- 0.32665 0.33168 0.34010 0.34024 0.34048 Eigenvalues --- 0.34058 0.34143 0.34186 0.34231 0.34246 Eigenvalues --- 0.34266 0.34306 0.34349 0.34380 0.34398 Eigenvalues --- 0.35821 0.36453 0.37856 0.38335 0.39173 Eigenvalues --- 0.39309 0.40017 0.40334 0.40899 0.41814 Eigenvalues --- 0.42290 0.42407 0.42611 0.42910 0.43151 Eigenvalues --- 0.43582 0.43742 0.43980 0.44186 0.44424 Eigenvalues --- 0.44458 0.45259 0.45719 0.45766 0.46056 Eigenvalues --- 0.46241 0.46384 0.48586 0.49745 0.49809 Eigenvalues --- 0.51038 0.52787 0.54134 0.54749 0.55315 Eigenvalues --- 0.56305 0.57384 0.57495 0.57715 0.57824 Eigenvalues --- 0.58102 0.58219 0.58267 0.58564 0.61637 Eigenvalues --- 0.72013 0.73976 0.82668 0.94035 0.96458 Eigenvalues --- 0.97514 1.13223 2.53753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-1.62095875D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.89D-06 SmlDif= 1.00D-05 RMS Error= 0.9749176168D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.71913 -0.24917 -0.78088 0.11141 0.19950 Iteration 1 RMS(Cart)= 0.00313447 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00001443 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 ITry= 1 IFail=0 DXMaxC= 1.79D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53629 -0.00004 0.00007 0.00000 0.00007 2.53635 R2 2.59117 0.00013 0.00000 -0.00001 -0.00002 2.59115 R3 2.82351 0.00003 -0.00015 0.00004 -0.00011 2.82340 R4 7.12440 0.00000 -0.00125 -0.00191 -0.00316 7.12124 R5 2.88831 -0.00004 0.00011 -0.00001 0.00010 2.88841 R6 2.07045 -0.00001 -0.00001 0.00000 -0.00001 2.07044 R7 2.75285 0.00024 0.00020 0.00013 0.00033 2.75317 R8 2.62319 -0.00005 -0.00031 -0.00018 -0.00049 2.62270 R9 2.91664 -0.00007 0.00016 -0.00007 0.00009 2.91674 R10 2.06539 -0.00001 -0.00002 0.00001 -0.00001 2.06538 R11 2.68141 -0.00003 -0.00031 0.00003 -0.00028 2.68113 R12 2.85344 -0.00002 -0.00014 0.00003 -0.00011 2.85333 R13 2.07731 0.00000 0.00001 0.00002 0.00002 2.07733 R14 2.69712 -0.00004 0.00015 -0.00008 0.00007 2.69719 R15 2.04920 0.00001 0.00002 0.00001 0.00003 2.04923 R16 2.70150 -0.00006 -0.00018 -0.00003 -0.00021 2.70129 R17 1.83887 -0.00003 -0.00002 -0.00001 -0.00003 1.83884 R18 1.83391 0.00000 0.00003 -0.00002 0.00001 1.83392 R19 2.51430 0.00003 -0.00005 -0.00015 -0.00020 2.51410 R20 2.30872 0.00025 0.00019 0.00001 0.00020 2.30891 R21 6.83448 -0.00007 -0.00384 -0.00370 -0.00755 6.82693 R22 2.73349 0.00004 -0.00003 0.00007 0.00004 2.73353 R23 5.23665 -0.00033 -0.00584 -0.00467 -0.01052 5.22614 R24 2.05744 -0.00001 -0.00001 -0.00001 -0.00001 2.05743 R25 2.06362 0.00000 0.00001 -0.00001 -0.00001 2.06361 R26 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 R27 2.92222 -0.00013 0.00039 -0.00002 0.00037 2.92259 R28 2.06844 -0.00002 -0.00002 0.00001 -0.00001 2.06843 R29 2.69807 0.00018 0.00001 0.00008 0.00009 2.69816 R30 2.87536 0.00002 -0.00014 0.00006 -0.00008 2.87528 R31 2.91191 0.00005 0.00005 0.00007 0.00011 2.91202 R32 2.07082 -0.00001 -0.00006 -0.00001 -0.00006 2.07075 R33 2.69514 -0.00004 0.00002 0.00001 0.00003 2.69517 R34 2.69033 0.00014 0.00009 -0.00003 0.00006 2.69038 R35 2.94999 -0.00008 0.00010 -0.00001 0.00009 2.95007 R36 2.07928 -0.00001 -0.00003 0.00000 -0.00003 2.07925 R37 2.67128 0.00017 -0.00003 0.00010 0.00007 2.67135 R38 2.91562 0.00001 -0.00018 0.00009 -0.00008 2.91554 R39 2.07620 0.00000 -0.00002 0.00001 -0.00002 2.07618 R40 2.67117 -0.00004 -0.00003 -0.00002 -0.00005 2.67112 R41 2.05934 0.00001 0.00003 0.00002 0.00005 2.05939 R42 2.71993 -0.00011 -0.00025 -0.00016 -0.00041 2.71952 R43 1.85793 0.00003 0.00006 0.00000 0.00007 1.85799 R44 1.83307 0.00001 0.00000 -0.00001 -0.00001 1.83306 R45 2.50791 -0.00003 0.00006 0.00001 0.00007 2.50798 R46 2.30723 0.00000 -0.00001 0.00001 0.00000 2.30723 R47 2.73466 -0.00001 -0.00002 -0.00002 -0.00004 2.73461 R48 2.91582 -0.00003 0.00004 -0.00001 0.00003 2.91585 R49 2.06879 -0.00002 -0.00009 0.00001 -0.00009 2.06870 R50 2.69328 0.00009 0.00035 0.00006 0.00041 2.69369 R51 2.89733 -0.00006 -0.00012 0.00000 -0.00012 2.89720 R52 2.91133 0.00002 0.00001 0.00010 0.00011 2.91144 R53 2.06125 -0.00001 0.00005 -0.00003 0.00002 2.06127 R54 2.71849 -0.00008 -0.00028 -0.00011 -0.00039 2.71810 R55 2.65147 0.00003 0.00019 0.00008 0.00027 2.65174 R56 2.89565 -0.00003 0.00020 -0.00004 0.00016 2.89581 R57 2.07242 0.00000 -0.00001 0.00001 0.00000 2.07242 R58 2.68470 -0.00004 -0.00008 -0.00001 -0.00009 2.68461 R59 2.95321 0.00006 0.00034 0.00000 0.00034 2.95356 R60 2.06496 -0.00001 -0.00003 0.00001 -0.00002 2.06494 R61 2.70474 -0.00004 -0.00039 0.00001 -0.00038 2.70436 R62 2.05398 -0.00002 -0.00002 0.00003 0.00001 2.05400 R63 2.72579 -0.00005 -0.00019 -0.00003 -0.00022 2.72557 R64 1.83885 0.00000 -0.00001 -0.00002 -0.00003 1.83882 R65 1.83873 0.00002 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0.00000 -0.00029 0.00057 0.00029 -1.12212 D213 0.92757 0.00000 -0.00008 0.00044 0.00036 0.92793 D214 -1.13304 0.00000 -0.00013 0.00048 0.00035 -1.13268 D215 3.13183 0.00001 -0.00016 0.00053 0.00037 3.13220 D216 -1.21647 -0.00001 -0.00025 0.00071 0.00045 -1.21602 D217 3.00611 -0.00001 -0.00030 0.00075 0.00045 3.00656 D218 0.98779 0.00000 -0.00034 0.00080 0.00046 0.98825 D219 -1.02598 -0.00001 -0.00005 -0.00033 -0.00038 -1.02636 D220 -3.11585 -0.00001 0.00002 -0.00037 -0.00035 -3.11620 D221 1.06229 -0.00002 0.00003 -0.00051 -0.00048 1.06181 D222 -2.79720 -0.00001 -0.00069 -0.00032 -0.00100 -2.79820 D223 -0.69571 -0.00002 -0.00072 -0.00015 -0.00087 -0.69658 D224 1.34059 -0.00001 -0.00075 -0.00007 -0.00082 1.33977 D225 -0.88435 0.00002 -0.00011 -0.00011 -0.00022 -0.88458 D226 1.18747 0.00001 -0.00011 -0.00006 -0.00018 1.18730 D227 -3.04788 -0.00001 -0.00008 -0.00011 -0.00019 -3.04807 D228 1.17009 0.00001 -0.00009 -0.00013 -0.00022 1.16987 D229 -3.04127 0.00001 -0.00009 -0.00009 -0.00017 -3.04145 D230 -0.99344 -0.00001 -0.00005 -0.00013 -0.00018 -0.99362 D231 -3.05904 0.00001 -0.00005 -0.00019 -0.00024 -3.05928 D232 -0.98722 0.00001 -0.00005 -0.00014 -0.00019 -0.98741 D233 1.06061 -0.00001 -0.00001 -0.00019 -0.00020 1.06041 D234 -0.92694 0.00000 -0.00058 0.00019 -0.00039 -0.92733 D235 1.24850 0.00001 -0.00071 0.00022 -0.00049 1.24801 D236 -2.96060 0.00001 -0.00063 0.00019 -0.00044 -2.96104 D237 -1.14668 0.00003 0.00038 -0.00041 -0.00004 -1.14672 D238 0.92859 -0.00001 0.00031 -0.00033 -0.00002 0.92857 D239 3.05168 -0.00001 0.00027 -0.00033 -0.00006 3.05162 D240 3.06326 0.00003 0.00039 -0.00044 -0.00005 3.06321 D241 -1.14465 -0.00001 0.00032 -0.00036 -0.00003 -1.14468 D242 0.97844 -0.00001 0.00028 -0.00036 -0.00008 0.97836 D243 1.03448 0.00004 0.00046 -0.00043 0.00004 1.03451 D244 3.10975 0.00000 0.00040 -0.00035 0.00005 3.10981 D245 -1.05035 0.00000 0.00036 -0.00035 0.00001 -1.05033 D246 1.37233 0.00001 0.00012 0.00010 0.00022 1.37255 D247 -0.78172 0.00000 0.00006 0.00008 0.00013 -0.78159 D248 -2.83664 0.00000 0.00014 0.00006 0.00020 -2.83644 D249 0.08522 0.00001 -0.00092 -0.00045 -0.00137 0.08385 D250 -3.01864 0.00002 -0.00090 -0.00015 -0.00106 -3.01969 D251 2.78401 -0.00001 0.00054 0.00058 0.00112 2.78514 D252 -1.42319 0.00000 0.00054 0.00061 0.00115 -1.42204 D253 0.71777 -0.00001 0.00052 0.00059 0.00111 0.71888 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.017865 0.001800 NO RMS Displacement 0.003136 0.001200 NO Predicted change in Energy=-2.387779D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:49:07 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.412588 1.147524 0.878833 2 6 0 -5.482101 -0.737738 -0.262678 3 6 0 -6.508097 -0.495710 -1.369481 4 6 0 -7.848415 -0.143645 -0.689848 5 6 0 -7.639074 0.869609 0.409850 6 1 0 -6.662633 -1.406183 -1.954035 7 1 0 -8.501334 0.284516 -1.463660 8 1 0 -8.490022 1.400657 0.821933 9 1 0 -5.891892 -1.446136 0.465776 10 8 0 -5.275133 0.527236 0.429864 11 8 0 -4.193264 -1.128823 -0.597554 12 8 0 -6.083937 0.524113 -2.260002 13 1 0 -5.666179 1.228787 -1.734848 14 8 0 -8.372198 -1.378645 -0.202424 15 1 0 -9.221363 -1.211360 0.236605 16 6 0 -6.073977 2.207553 1.875803 17 8 0 -7.151583 2.761536 2.425206 18 8 0 -4.923341 2.529215 2.131582 19 6 0 -6.911301 3.817128 3.384588 20 1 0 -7.899783 4.130875 3.715999 21 1 0 -6.323386 3.435339 4.221901 22 1 0 -6.380234 4.643913 2.907890 23 6 0 -2.599109 -0.458817 -2.271358 24 6 0 -1.392028 -1.569113 -0.497400 25 6 0 -1.636779 -2.806063 -1.383211 26 6 0 -3.111660 -2.848149 -1.893138 27 6 0 -3.741188 -1.439798 -1.917511 28 1 0 -2.052987 -0.852831 -3.134247 29 1 0 -1.475252 -3.688614 -0.746298 30 1 0 -3.045200 -3.196969 -2.932840 31 1 0 -4.548444 -1.386045 -2.647627 32 1 0 -2.001305 -1.671985 0.407567 33 8 0 -1.734192 -0.343338 -1.141218 34 8 0 -0.055516 -1.485725 -0.014002 35 8 0 -0.793500 -2.821869 -2.517645 36 1 0 0.114285 -3.050135 -2.216779 37 8 0 -3.959134 -3.670756 -1.116558 38 1 0 -3.767839 -4.595951 -1.336431 39 6 0 -3.119664 0.927530 -2.620834 40 8 0 -3.360539 1.000553 -3.923915 41 8 0 -3.320763 1.827752 -1.820936 42 6 0 1.703972 0.038668 0.477678 43 6 0 3.760812 -1.159803 0.098192 44 6 0 3.334599 -1.068969 -1.379557 45 6 0 1.871746 -1.486508 -1.563856 46 6 0 0.915508 -0.642784 -0.660216 47 1 0 2.181513 0.937077 0.073690 48 1 0 3.978725 -1.751136 -1.947407 49 1 0 1.611554 -1.326838 -2.613066 50 1 0 0.411478 0.122383 -1.244927 51 1 0 4.063852 -2.176662 0.351094 52 8 0 2.686484 -0.850392 1.003149 53 8 0 4.826872 -0.265663 0.280175 54 8 0 3.432479 0.260639 -1.870230 55 1 0 4.314997 0.579715 -1.612924 56 8 0 1.721042 -2.888504 -1.319513 57 1 0 1.412209 -2.987044 -0.402139 58 6 0 0.700360 0.526635 1.528940 59 8 0 0.608316 0.068519 2.769989 60 8 0 -0.076767 1.403241 1.175816 61 6 0 1.316004 -1.062464 3.341288 62 1 0 1.209175 -1.940436 2.705105 63 1 0 2.368066 -0.825001 3.495494 64 1 0 0.820380 -1.223879 4.298847 65 6 0 7.213009 -0.589397 0.519769 66 6 0 7.539968 1.713982 1.035009 67 6 0 6.223166 1.803393 1.827681 68 6 0 5.821436 0.413096 2.367290 69 6 0 5.855580 -0.618997 1.227364 70 1 0 7.982312 -0.871402 1.256158 71 1 0 5.442894 2.142800 1.139237 72 1 0 6.544045 0.110935 3.134365 73 1 0 5.660908 -1.619955 1.624663 74 1 0 7.727733 2.648929 0.498103 75 8 0 7.486821 0.719637 0.016517 76 8 0 8.558371 1.451887 1.978494 77 1 0 9.416030 1.691367 1.594074 78 8 0 6.319393 2.787189 2.831383 79 1 0 7.115827 2.580299 3.349716 80 8 0 4.556738 0.421377 2.999389 81 1 0 3.891987 0.408205 2.289149 82 6 0 7.270947 -1.596306 -0.638990 83 8 0 8.338114 -1.611719 -1.449522 84 8 0 6.386521 -2.407210 -0.812717 85 6 0 9.509665 -0.800514 -1.255435 86 1 0 10.294348 -1.299475 -1.825459 87 1 0 9.343581 0.206845 -1.639144 88 1 0 9.800507 -0.754295 -0.202140 89 6 0 -4.001914 2.201011 -4.415465 90 1 0 -5.045201 2.207676 -4.092418 91 1 0 -3.480655 3.086187 -4.047160 92 1 0 -3.939252 2.134355 -5.500428 93 19 0 -2.674700 1.620011 0.802959 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1042013 0.0227948 0.0206960 Leave Link 202 at Thu Oct 23 07:49:07 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8759.8878444496 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:49:07 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 753 760 771 773 775 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:49:10 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:49:10 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.000196 -0.000241 0.000196 Rot= 1.000000 -0.000011 0.000009 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 07:49:12 2014, MaxMem= 1048576000 cpu: 17.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09400809048 DIIS: error= 7.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09400809048 IErMin= 1 ErrMin= 7.11D-05 ErrMax= 7.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 RMSDP=9.11D-06 MaxDP=9.07D-04 OVMax= 6.28D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.11D-06 CP: 1.00D+00 E= -3496.09404600070 Delta-E= -0.000037910215 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09404600070 IErMin= 2 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-07 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-01 0.104D+01 Coeff: -0.398D-01 0.104D+01 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.23D-06 MaxDP=2.36D-04 DE=-3.79D-05 OVMax= 3.73D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.20D-06 CP: 1.00D+00 1.04D+00 E= -3496.09404569681 Delta-E= 0.000000303888 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09404600070 IErMin= 2 ErrMin= 1.19D-05 ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 5.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-01 0.651D+00 0.395D+00 Coeff: -0.456D-01 0.651D+00 0.395D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=1.84D-04 DE= 3.04D-07 OVMax= 3.28D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.82D-07 CP: 1.00D+00 1.07D+00 4.97D-01 E= -3496.09404664393 Delta-E= -0.000000947126 Rises=F Damp=F DIIS: error= 6.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09404664393 IErMin= 4 ErrMin= 6.07D-06 ErrMax= 6.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-08 BMatP= 5.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-01 0.254D+00 0.215D+00 0.551D+00 Coeff: -0.206D-01 0.254D+00 0.215D+00 0.551D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=4.94D-05 DE=-9.47D-07 OVMax= 1.01D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.55D-07 CP: 1.00D+00 1.07D+00 4.99D-01 6.15D-01 E= -3496.09404668062 Delta-E= -0.000000036687 Rises=F Damp=F DIIS: error= 3.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09404668062 IErMin= 5 ErrMin= 3.06D-06 ErrMax= 3.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 6.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-02 0.796D-01 0.867D-01 0.366D+00 0.475D+00 Coeff: -0.705D-02 0.796D-01 0.867D-01 0.366D+00 0.475D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=1.54D-05 DE=-3.67D-08 OVMax= 3.55D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.30D-08 CP: 1.00D+00 1.07D+00 5.11D-01 7.11D-01 6.10D-01 E= -3496.09404669238 Delta-E= -0.000000011756 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09404669238 IErMin= 6 ErrMin= 3.43D-07 ErrMax= 3.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-10 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.127D-01 0.205D-01 0.123D+00 0.232D+00 0.613D+00 Coeff: -0.133D-02 0.127D-01 0.205D-01 0.123D+00 0.232D+00 0.613D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=3.32D-08 MaxDP=3.78D-06 DE=-1.18D-08 OVMax= 4.26D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 1.08D+00 5.14D-01 7.26D-01 6.52D-01 CP: 7.39D-01 E= -3496.09404669214 Delta-E= 0.000000000233 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -3496.09404669238 IErMin= 7 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-11 BMatP= 6.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-03-0.359D-02 0.193D-03 0.206D-01 0.687D-01 0.332D+00 Coeff-Com: 0.582D+00 Coeff: 0.153D-03-0.359D-02 0.193D-03 0.206D-01 0.687D-01 0.332D+00 Coeff: 0.582D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.25D-06 DE= 2.33D-10 OVMax= 2.20D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.04D-09 CP: 1.00D+00 1.08D+00 5.14D-01 7.27D-01 6.61D-01 CP: 7.91D-01 6.67D-01 E= -3496.09404669278 Delta-E= -0.000000000640 Rises=F Damp=F DIIS: error= 8.17D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09404669278 IErMin= 8 ErrMin= 8.17D-08 ErrMax= 8.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 9.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-03-0.339D-02-0.176D-02 0.906D-03 0.201D-01 0.143D+00 Coeff-Com: 0.348D+00 0.493D+00 Coeff: 0.209D-03-0.339D-02-0.176D-02 0.906D-03 0.201D-01 0.143D+00 Coeff: 0.348D+00 0.493D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=4.41D-09 MaxDP=8.89D-07 DE=-6.40D-10 OVMax= 1.31D-06 SCF Done: E(RB3LYP) = -3496.09404669 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0075 KE= 3.470111913974D+03 PE=-2.569327764218D+04 EE= 9.967183837066D+03 Leave Link 502 at Thu Oct 23 07:52:22 2014, MaxMem= 1048576000 cpu: 1512.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:52:22 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:52:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:53:34 2014, MaxMem= 1048576000 cpu: 573.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.74311251D+00 9.53303456D-01 3.24502525D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162701 -0.000016651 0.000030995 2 6 0.000023991 -0.000072362 -0.000005379 3 6 -0.000119515 -0.000070348 0.000065470 4 6 0.000033299 -0.000092470 -0.000030935 5 6 0.000053391 0.000056805 -0.000019331 6 1 0.000034511 0.000008162 -0.000009090 7 1 -0.000002116 -0.000010930 -0.000000800 8 1 0.000001540 -0.000010653 0.000017773 9 1 0.000033092 -0.000002925 -0.000004771 10 8 0.000048025 0.000199554 0.000013942 11 8 0.000008852 -0.000106214 -0.000072375 12 8 0.000097306 0.000044117 -0.000044794 13 1 -0.000024115 -0.000011075 0.000011533 14 8 0.000033588 0.000067804 -0.000001404 15 1 -0.000004095 -0.000001058 -0.000006297 16 6 0.000000712 0.000066101 -0.000065407 17 8 -0.000096298 -0.000118550 0.000036319 18 8 0.000367994 -0.000027501 -0.000099998 19 6 0.000004218 0.000047807 0.000023464 20 1 0.000005088 0.000000556 -0.000002353 21 1 -0.000001519 0.000001816 -0.000005638 22 1 0.000000905 -0.000000982 -0.000008813 23 6 -0.000418796 -0.000229875 -0.000080237 24 6 -0.000277115 0.000101256 0.000035432 25 6 -0.000200874 -0.000090557 0.000057401 26 6 0.000064871 -0.000108591 0.000058212 27 6 0.000161954 0.000122231 -0.000002263 28 1 0.000010728 0.000018735 0.000003841 29 1 0.000027879 0.000014762 0.000002373 30 1 -0.000034759 0.000018436 -0.000007788 31 1 0.000014310 0.000003015 -0.000013483 32 1 0.000037366 0.000027502 0.000039398 33 8 0.000109954 -0.000004763 0.000073303 34 8 0.000173975 -0.000022474 -0.000172976 35 8 0.000091082 0.000038187 -0.000011161 36 1 0.000032226 -0.000022867 -0.000079958 37 8 -0.000006383 0.000057658 -0.000030936 38 1 0.000012363 -0.000007646 0.000021782 39 6 0.000368304 0.000145456 -0.000051932 40 8 -0.000094278 -0.000009286 0.000064997 41 8 -0.000156983 -0.000054217 0.000017248 42 6 0.000077529 0.000089107 0.000032794 43 6 -0.000000170 0.000010476 -0.000021852 44 6 -0.000019927 0.000002534 -0.000014282 45 6 0.000076218 0.000016486 -0.000023575 46 6 -0.000105973 0.000054223 0.000167883 47 1 -0.000004920 0.000002963 -0.000008923 48 1 -0.000012383 -0.000013605 0.000010753 49 1 0.000017926 -0.000005325 0.000006465 50 1 0.000037964 -0.000001969 -0.000016455 51 1 -0.000005805 0.000019468 0.000024789 52 8 -0.000005024 -0.000078882 0.000010520 53 8 0.000008781 -0.000053971 0.000016248 54 8 -0.000039844 -0.000019291 0.000029300 55 1 0.000000014 0.000014205 0.000011914 56 8 -0.000024192 -0.000069975 -0.000035126 57 1 0.000008506 0.000033123 0.000032814 58 6 -0.000143226 -0.000041135 -0.000135187 59 8 -0.000003929 0.000061956 -0.000003593 60 8 0.000058341 0.000006358 0.000035625 61 6 0.000085611 -0.000087165 0.000022692 62 1 -0.000012419 0.000012353 -0.000028571 63 1 -0.000011362 0.000019120 0.000007331 64 1 0.000004484 0.000001199 -0.000001872 65 6 0.000024772 -0.000000195 -0.000020774 66 6 -0.000023943 -0.000046759 -0.000089502 67 6 -0.000020110 0.000000972 0.000024071 68 6 0.000014641 -0.000023939 -0.000035401 69 6 -0.000033001 0.000085732 0.000040638 70 1 0.000004719 -0.000012031 -0.000021874 71 1 0.000015599 0.000000215 -0.000003793 72 1 -0.000009096 0.000001940 0.000006056 73 1 0.000025205 -0.000000547 -0.000007344 74 1 0.000003014 -0.000000069 0.000012649 75 8 -0.000023347 0.000046742 0.000063058 76 8 0.000007335 0.000029112 0.000038880 77 1 0.000010278 -0.000005088 -0.000005492 78 8 -0.000012522 -0.000008251 0.000006449 79 1 0.000018225 0.000006581 -0.000003819 80 8 0.000017850 0.000011242 0.000023036 81 1 -0.000042247 0.000002692 -0.000009794 82 6 0.000060953 -0.000037938 -0.000035219 83 8 -0.000066127 0.000038388 0.000000651 84 8 -0.000006007 -0.000010583 0.000013768 85 6 0.000025566 -0.000037418 0.000009243 86 1 0.000002112 -0.000004371 0.000004490 87 1 0.000007626 -0.000005295 -0.000001386 88 1 -0.000005286 0.000007118 -0.000005775 89 6 0.000057641 -0.000020636 -0.000064465 90 1 -0.000016506 0.000001957 0.000009712 91 1 -0.000015561 -0.000002204 0.000015017 92 1 -0.000008321 -0.000003431 0.000012290 93 19 -0.000251640 0.000065845 0.000159570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418796 RMS 0.000070744 Leave Link 716 at Thu Oct 23 07:53:34 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000347478 RMS 0.000041545 Search for a local minimum. Step number 63 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .41545D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 DE= -4.08D-06 DEPred=-2.39D-06 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 7.1973D-01 7.5487D-02 Trust test= 1.71D+00 RLast= 2.52D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 1 -1 1 0 1 0 0 0 1 1 0 1 -1 1 0 ITU= 1 0 1 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00083 0.00171 0.00299 0.00315 0.00459 Eigenvalues --- 0.00503 0.00547 0.00573 0.00606 0.00632 Eigenvalues --- 0.00733 0.00766 0.00905 0.00989 0.01180 Eigenvalues --- 0.01264 0.01343 0.01375 0.01423 0.01462 Eigenvalues --- 0.01513 0.01541 0.01574 0.01601 0.01627 Eigenvalues --- 0.01646 0.01661 0.01709 0.01729 0.01814 Eigenvalues --- 0.01938 0.02028 0.02061 0.02154 0.02233 Eigenvalues --- 0.02290 0.02388 0.02481 0.02519 0.02665 Eigenvalues --- 0.02881 0.03007 0.03143 0.03314 0.03509 Eigenvalues --- 0.03591 0.03690 0.03801 0.04129 0.04321 Eigenvalues --- 0.04394 0.04525 0.04607 0.04624 0.04670 Eigenvalues --- 0.04775 0.04840 0.04855 0.04929 0.04964 Eigenvalues --- 0.05083 0.05129 0.05284 0.05325 0.05357 Eigenvalues --- 0.05409 0.05428 0.05542 0.05557 0.05667 Eigenvalues --- 0.05706 0.05852 0.05983 0.06125 0.06344 Eigenvalues --- 0.06416 0.06552 0.06610 0.06730 0.06792 Eigenvalues --- 0.06858 0.06902 0.07040 0.07079 0.07176 Eigenvalues --- 0.07215 0.07232 0.07403 0.07546 0.07681 Eigenvalues --- 0.07830 0.07866 0.07953 0.08338 0.08733 Eigenvalues --- 0.09005 0.09179 0.09297 0.09470 0.10174 Eigenvalues --- 0.10230 0.10298 0.10317 0.10386 0.10510 Eigenvalues --- 0.10723 0.10770 0.10821 0.10876 0.10962 Eigenvalues --- 0.11212 0.11879 0.12151 0.12745 0.13177 Eigenvalues --- 0.13747 0.14710 0.15108 0.15402 0.15668 Eigenvalues --- 0.15854 0.15910 0.15952 0.15973 0.15981 Eigenvalues --- 0.15989 0.15995 0.15998 0.16001 0.16005 Eigenvalues --- 0.16006 0.16010 0.16013 0.16031 0.16048 Eigenvalues --- 0.16052 0.16089 0.16118 0.16202 0.16282 Eigenvalues --- 0.16393 0.17053 0.17347 0.17588 0.17996 Eigenvalues --- 0.18169 0.18450 0.18871 0.19304 0.19566 Eigenvalues --- 0.19850 0.20172 0.20358 0.20649 0.21060 Eigenvalues --- 0.21458 0.21947 0.22399 0.22567 0.23239 Eigenvalues --- 0.23517 0.24215 0.24554 0.24867 0.25015 Eigenvalues --- 0.25117 0.25281 0.25504 0.25526 0.25647 Eigenvalues --- 0.25893 0.26115 0.26247 0.26437 0.26558 Eigenvalues --- 0.26758 0.26882 0.27125 0.27523 0.27979 Eigenvalues --- 0.28345 0.28624 0.29097 0.29538 0.29710 Eigenvalues --- 0.30415 0.30728 0.31213 0.31300 0.31396 Eigenvalues --- 0.31455 0.31546 0.31663 0.31698 0.31747 Eigenvalues --- 0.31762 0.31783 0.31821 0.31898 0.31944 Eigenvalues --- 0.31949 0.31998 0.32094 0.32169 0.32221 Eigenvalues --- 0.32668 0.33424 0.34013 0.34025 0.34052 Eigenvalues --- 0.34059 0.34154 0.34193 0.34232 0.34246 Eigenvalues --- 0.34263 0.34311 0.34361 0.34383 0.34411 Eigenvalues --- 0.36181 0.36623 0.36919 0.38013 0.39175 Eigenvalues --- 0.39603 0.39971 0.40316 0.40964 0.41804 Eigenvalues --- 0.42328 0.42498 0.42550 0.42908 0.43153 Eigenvalues --- 0.43578 0.43766 0.43887 0.44250 0.44309 Eigenvalues --- 0.44491 0.45599 0.45716 0.45826 0.46050 Eigenvalues --- 0.46379 0.46520 0.48401 0.49756 0.50444 Eigenvalues --- 0.50814 0.52588 0.54084 0.54503 0.55402 Eigenvalues --- 0.56223 0.56522 0.57509 0.57680 0.57748 Eigenvalues --- 0.58083 0.58168 0.58248 0.58367 0.62393 Eigenvalues --- 0.71521 0.73738 0.83462 0.94052 0.96299 Eigenvalues --- 0.97525 1.11869 2.47546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-1.49020771D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.63D-06 SmlDif= 1.00D-05 RMS Error= 0.1003447049D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.90427 -0.56771 -0.82441 0.29330 0.19455 Iteration 1 RMS(Cart)= 0.00523668 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00004269 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 ITry= 1 IFail=0 DXMaxC= 2.64D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53635 -0.00005 0.00004 0.00001 0.00005 2.53641 R2 2.59115 0.00010 0.00008 0.00012 0.00020 2.59135 R3 2.82340 0.00004 -0.00012 0.00004 -0.00008 2.82332 R4 7.12124 0.00000 -0.00221 -0.00242 -0.00463 7.11661 R5 2.88841 -0.00004 0.00010 0.00000 0.00010 2.88852 R6 2.07044 -0.00001 -0.00002 -0.00004 -0.00005 2.07038 R7 2.75317 0.00023 0.00045 0.00040 0.00086 2.75403 R8 2.62270 -0.00002 -0.00042 -0.00022 -0.00064 2.62206 R9 2.91674 -0.00007 0.00003 -0.00010 -0.00007 2.91667 R10 2.06538 -0.00001 -0.00003 0.00000 -0.00003 2.06535 R11 2.68113 0.00007 -0.00028 0.00013 -0.00015 2.68099 R12 2.85333 0.00003 -0.00013 0.00009 -0.00003 2.85329 R13 2.07733 0.00000 0.00002 0.00000 0.00002 2.07735 R14 2.69719 -0.00007 0.00007 -0.00010 -0.00004 2.69715 R15 2.04923 0.00000 0.00004 -0.00001 0.00003 2.04927 R16 2.70129 -0.00003 -0.00027 0.00009 -0.00018 2.70111 R17 1.83884 -0.00001 -0.00003 0.00003 -0.00001 1.83884 R18 1.83392 0.00000 0.00002 0.00000 0.00002 1.83394 R19 2.51410 0.00006 -0.00013 0.00006 -0.00008 2.51402 R20 2.30891 0.00019 0.00021 0.00006 0.00026 2.30918 R21 6.82693 -0.00007 -0.00514 -0.00395 -0.00909 6.81784 R22 2.73353 0.00004 0.00007 0.00003 0.00009 2.73362 R23 5.22614 -0.00022 -0.00743 -0.00439 -0.01183 5.21431 R24 2.05743 0.00000 -0.00001 0.00000 -0.00002 2.05741 R25 2.06361 0.00000 0.00000 0.00000 -0.00001 2.06361 R26 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R27 2.92259 -0.00022 0.00005 -0.00019 -0.00015 2.92245 R28 2.06843 0.00000 -0.00004 0.00003 -0.00001 2.06842 R29 2.69816 0.00010 0.00035 0.00003 0.00038 2.69854 R30 2.87528 0.00001 -0.00003 -0.00007 -0.00010 2.87519 R31 2.91202 0.00006 0.00007 0.00012 0.00019 2.91221 R32 2.07075 0.00001 -0.00006 -0.00001 -0.00007 2.07068 R33 2.69517 -0.00005 -0.00013 0.00004 -0.00009 2.69507 R34 2.69038 0.00013 0.00024 0.00004 0.00028 2.69066 R35 2.95007 -0.00009 -0.00010 -0.00006 -0.00016 2.94991 R36 2.07925 -0.00001 -0.00004 -0.00003 -0.00007 2.07918 R37 2.67135 0.00015 0.00016 0.00005 0.00022 2.67156 R38 2.91554 0.00000 0.00001 0.00004 0.00005 2.91559 R39 2.07618 0.00000 -0.00002 0.00001 -0.00001 2.07618 R40 2.67112 -0.00004 -0.00008 -0.00011 -0.00019 2.67093 R41 2.05939 0.00000 0.00005 -0.00002 0.00003 2.05941 R42 2.71952 -0.00006 -0.00051 -0.00002 -0.00053 2.71899 R43 1.85799 0.00001 0.00006 0.00000 0.00006 1.85805 R44 1.83306 0.00001 0.00001 0.00000 0.00001 1.83307 R45 2.50798 -0.00003 0.00005 -0.00004 0.00001 2.50799 R46 2.30723 0.00000 -0.00002 0.00004 0.00002 2.30724 R47 2.73461 -0.00001 -0.00007 -0.00002 -0.00010 2.73452 R48 2.91585 -0.00002 0.00007 0.00004 0.00011 2.91596 R49 2.06870 0.00000 -0.00010 -0.00001 -0.00011 2.06860 R50 2.69369 0.00003 0.00046 -0.00001 0.00045 2.69414 R51 2.89720 -0.00007 -0.00018 -0.00010 -0.00027 2.89693 R52 2.91144 0.00001 0.00008 0.00002 0.00010 2.91154 R53 2.06127 -0.00001 0.00003 -0.00002 0.00001 2.06128 R54 2.71810 -0.00004 -0.00045 0.00007 -0.00038 2.71771 R55 2.65174 0.00000 0.00028 -0.00006 0.00022 2.65197 R56 2.89581 -0.00005 0.00012 -0.00003 0.00009 2.89590 R57 2.07242 0.00000 0.00000 -0.00002 -0.00002 2.07240 R58 2.68461 -0.00002 -0.00013 0.00002 -0.00011 2.68450 R59 2.95356 0.00004 0.00058 -0.00005 0.00053 2.95408 R60 2.06494 -0.00001 -0.00002 -0.00002 -0.00004 2.06490 R61 2.70436 0.00004 -0.00044 0.00017 -0.00028 2.70408 R62 2.05400 -0.00001 -0.00001 0.00001 0.00000 2.05399 R63 2.72557 -0.00001 -0.00031 0.00004 -0.00027 2.72529 R64 1.83882 0.00001 -0.00003 0.00002 -0.00001 1.83881 R65 1.83864 0.00002 -0.00006 0.00001 -0.00005 1.83859 R66 2.50597 -0.00001 0.00007 -0.00003 0.00004 2.50601 R67 2.31216 -0.00004 -0.00004 0.00000 -0.00004 2.31212 R68 2.74260 0.00008 0.00035 0.00003 0.00038 2.74298 R69 2.05883 0.00001 -0.00002 -0.00001 -0.00003 2.05880 R70 2.05885 -0.00001 -0.00003 0.00000 -0.00003 2.05883 R71 2.06025 0.00000 -0.00001 0.00000 -0.00002 2.06023 R72 2.89331 0.00003 0.00007 -0.00001 0.00006 2.89336 R73 2.08181 -0.00001 -0.00004 -0.00001 -0.00005 2.08176 R74 2.70026 0.00001 0.00013 -0.00003 0.00010 2.70036 R75 2.90302 0.00004 -0.00008 0.00005 -0.00003 2.90299 R76 2.90938 0.00001 0.00004 -0.00003 0.00001 2.90938 R77 2.06806 -0.00001 0.00002 -0.00002 0.00000 2.06806 R78 2.69170 -0.00003 0.00001 0.00004 0.00004 2.69174 R79 2.66980 0.00003 -0.00007 0.00004 -0.00004 2.66977 R80 2.91869 -0.00001 -0.00008 0.00001 -0.00007 2.91862 R81 2.06834 -0.00001 -0.00002 0.00000 -0.00002 2.06833 R82 2.66212 0.00000 -0.00001 0.00002 0.00000 2.66212 R83 2.90663 -0.00001 0.00005 -0.00005 0.00000 2.90663 R84 2.07170 0.00000 -0.00002 -0.00001 -0.00002 2.07168 R85 2.67186 0.00003 0.00013 0.00001 0.00014 2.67200 R86 2.06807 -0.00001 0.00001 -0.00001 0.00001 2.06808 R87 1.83285 0.00001 0.00002 0.00001 0.00003 1.83288 R88 1.83778 0.00001 0.00000 0.00002 0.00001 1.83779 R89 1.83849 0.00004 0.00000 0.00001 0.00002 1.83851 R90 2.53255 -0.00003 -0.00003 -0.00001 -0.00004 2.53251 R91 2.29114 0.00001 0.00004 0.00000 0.00004 2.29118 R92 2.71770 0.00001 -0.00007 0.00002 -0.00005 2.71764 R93 2.06112 0.00000 0.00000 0.00000 0.00000 2.06111 R94 2.06109 0.00000 0.00002 -0.00001 0.00001 2.06110 R95 2.06677 -0.00001 0.00001 0.00000 0.00001 2.06679 R96 2.06391 0.00002 0.00004 0.00001 0.00005 2.06396 R97 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R98 2.05756 -0.00001 -0.00002 -0.00001 -0.00003 2.05753 A1 2.15311 -0.00002 -0.00031 0.00003 -0.00029 2.15282 A2 2.19835 0.00002 0.00014 -0.00018 -0.00004 2.19831 A3 2.75270 0.00001 0.00071 0.00122 0.00193 2.75463 A4 1.92991 0.00001 0.00013 0.00019 0.00031 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0.92793 0.00000 0.00021 -0.00043 -0.00021 0.92771 D214 -1.13268 0.00000 0.00021 -0.00048 -0.00027 -1.13295 D215 3.13220 0.00000 0.00021 -0.00054 -0.00033 3.13187 D216 -1.21602 -0.00002 0.00028 -0.00082 -0.00054 -1.21656 D217 3.00656 -0.00002 0.00028 -0.00087 -0.00060 3.00596 D218 0.98825 -0.00002 0.00028 -0.00094 -0.00066 0.98759 D219 -1.02636 -0.00001 -0.00020 0.00032 0.00012 -1.02623 D220 -3.11620 -0.00001 -0.00022 0.00041 0.00019 -3.11602 D221 1.06181 -0.00001 -0.00032 0.00058 0.00026 1.06207 D222 -2.79820 0.00000 -0.00122 0.00043 -0.00079 -2.79899 D223 -0.69658 -0.00001 -0.00114 0.00017 -0.00096 -0.69754 D224 1.33977 0.00000 -0.00108 0.00011 -0.00097 1.33880 D225 -0.88458 0.00001 -0.00030 0.00019 -0.00011 -0.88468 D226 1.18730 0.00001 -0.00026 0.00023 -0.00003 1.18727 D227 -3.04807 -0.00001 -0.00032 0.00022 -0.00010 -3.04817 D228 1.16987 0.00000 -0.00032 0.00019 -0.00013 1.16974 D229 -3.04145 0.00000 -0.00028 0.00023 -0.00005 -3.04150 D230 -0.99362 -0.00001 -0.00033 0.00021 -0.00012 -0.99375 D231 -3.05928 0.00001 -0.00031 0.00030 -0.00001 -3.05929 D232 -0.98741 0.00001 -0.00027 0.00034 0.00007 -0.98735 D233 1.06041 -0.00001 -0.00033 0.00032 0.00000 1.06041 D234 -0.92733 0.00000 -0.00007 -0.00014 -0.00021 -0.92754 D235 1.24801 0.00001 -0.00018 -0.00018 -0.00036 1.24765 D236 -2.96104 0.00001 -0.00011 -0.00011 -0.00022 -2.96126 D237 -1.14672 0.00001 0.00032 0.00011 0.00043 -1.14629 D238 0.92857 0.00000 0.00024 0.00013 0.00037 0.92894 D239 3.05162 0.00000 0.00012 0.00008 0.00020 3.05182 D240 3.06321 0.00001 0.00031 0.00006 0.00037 3.06358 D241 -1.14468 0.00000 0.00024 0.00008 0.00031 -1.14437 D242 0.97836 -0.00001 0.00011 0.00003 0.00015 0.97851 D243 1.03451 0.00001 0.00042 0.00007 0.00049 1.03500 D244 3.10981 0.00000 0.00034 0.00009 0.00043 3.11024 D245 -1.05033 -0.00001 0.00022 0.00004 0.00026 -1.05007 D246 1.37255 0.00000 0.00010 0.00007 0.00017 1.37272 D247 -0.78159 0.00000 0.00001 0.00008 0.00009 -0.78150 D248 -2.83644 0.00000 0.00007 0.00008 0.00014 -2.83630 D249 0.08385 0.00003 -0.00052 0.00011 -0.00041 0.08343 D250 -3.01969 0.00004 -0.00031 -0.00014 -0.00045 -3.02014 D251 2.78514 -0.00001 0.00028 0.00038 0.00066 2.78579 D252 -1.42204 -0.00001 0.00029 0.00040 0.00069 -1.42134 D253 0.71888 -0.00001 0.00023 0.00041 0.00064 0.71952 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.026357 0.001800 NO RMS Displacement 0.005245 0.001200 NO Predicted change in Energy=-2.502175D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:53:35 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.407989 1.151461 0.876470 2 6 0 -5.482090 -0.737542 -0.262217 3 6 0 -6.508494 -0.496037 -1.368831 4 6 0 -7.847563 -0.140047 -0.688863 5 6 0 -7.635356 0.874249 0.409301 6 1 0 -6.665134 -1.407279 -1.951589 7 1 0 -8.500004 0.288348 -1.462966 8 1 0 -8.485391 1.405900 0.822537 9 1 0 -5.893246 -1.442014 0.469227 10 8 0 -5.271769 0.529733 0.426049 11 8 0 -4.195393 -1.134877 -0.596554 12 8 0 -6.082710 0.521163 -2.261450 13 1 0 -5.665853 1.227158 -1.737362 14 8 0 -8.373793 -1.373033 -0.199038 15 1 0 -9.222790 -1.203288 0.239395 16 6 0 -6.067207 2.212015 1.872081 17 8 0 -7.143459 2.768558 2.421452 18 8 0 -4.915705 2.531817 2.126959 19 6 0 -6.900841 3.824178 3.380291 20 1 0 -7.888610 4.139672 3.712136 21 1 0 -6.313057 3.441717 4.217385 22 1 0 -6.368693 4.649851 2.902879 23 6 0 -2.600470 -0.461167 -2.269797 24 6 0 -1.393470 -1.571968 -0.496260 25 6 0 -1.638176 -2.808555 -1.382762 26 6 0 -3.112436 -2.850680 -1.894219 27 6 0 -3.742445 -1.442489 -1.916898 28 1 0 -2.053754 -0.855331 -3.132237 29 1 0 -1.476728 -3.691282 -0.746136 30 1 0 -3.044617 -3.197514 -2.934493 31 1 0 -4.549429 -1.388237 -2.647300 32 1 0 -2.002037 -1.675039 0.409115 33 8 0 -1.735943 -0.345819 -1.139093 34 8 0 -0.056306 -1.489685 -0.014049 35 8 0 -0.793813 -2.823556 -2.516543 36 1 0 0.113737 -3.052236 -2.215187 37 8 0 -3.960392 -3.675067 -1.120239 38 1 0 -3.768203 -4.599750 -1.341498 39 6 0 -3.119497 0.925454 -2.620230 40 8 0 -3.359984 0.997609 -3.923437 41 8 0 -3.320224 1.826465 -1.821114 42 6 0 1.703106 0.033904 0.480020 43 6 0 3.760597 -1.162006 0.098534 44 6 0 3.334014 -1.069445 -1.379057 45 6 0 1.871479 -1.488191 -1.563521 46 6 0 0.914506 -0.645892 -0.658847 47 1 0 2.181085 0.932682 0.077529 48 1 0 3.978645 -1.750135 -1.948086 49 1 0 1.611083 -1.327690 -2.612532 50 1 0 0.410785 0.120030 -1.242832 51 1 0 4.065983 -2.178584 0.349760 52 8 0 2.685605 -0.856588 1.003737 53 8 0 4.824825 -0.265811 0.282035 54 8 0 3.430360 0.260962 -1.867693 55 1 0 4.312695 0.580577 -1.610449 56 8 0 1.721715 -2.890454 -1.321007 57 1 0 1.417628 -2.990982 -0.402291 58 6 0 0.699903 0.520381 1.532154 59 8 0 0.608407 0.060598 2.772652 60 8 0 -0.077291 1.397458 1.180422 61 6 0 1.315371 -1.072368 3.341424 62 1 0 1.208312 -1.948534 2.702820 63 1 0 2.367425 -0.835611 3.496672 64 1 0 0.819221 -1.235899 4.298339 65 6 0 7.211574 -0.586044 0.518892 66 6 0 7.534812 1.717400 1.037039 67 6 0 6.218724 1.803283 1.831292 68 6 0 5.820207 0.411444 2.369201 69 6 0 5.854819 -0.618893 1.227701 70 1 0 7.982112 -0.867769 1.254056 71 1 0 5.437126 2.142369 1.144211 72 1 0 6.544249 0.109454 3.134972 73 1 0 5.662232 -1.620698 1.623890 74 1 0 7.720126 2.653382 0.501087 75 8 0 7.482479 0.724278 0.017279 76 8 0 8.554740 1.456456 1.979164 77 1 0 9.411586 1.697416 1.593820 78 8 0 6.314343 2.785655 2.836448 79 1 0 7.111581 2.579283 3.353762 80 8 0 4.556199 0.416358 3.002882 81 1 0 3.890563 0.402902 2.293464 82 6 0 7.270043 -1.591109 -0.641418 83 8 0 8.336088 -1.603098 -1.453446 84 8 0 6.387008 -2.403576 -0.815065 85 6 0 9.506018 -0.789416 -1.260162 86 1 0 10.290881 -1.285528 -1.832418 87 1 0 9.336852 0.218196 -1.641869 88 1 0 9.798650 -0.744219 -0.207312 89 6 0 -3.999833 2.198289 -4.416280 90 1 0 -5.043567 2.205814 -4.094621 91 1 0 -3.478642 3.083276 -4.047426 92 1 0 -3.935804 2.131245 -5.501126 93 19 0 -2.672385 1.622741 0.802273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1041254 0.0228094 0.0207079 Leave Link 202 at Thu Oct 23 07:53:35 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8760.4473871598 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:53:35 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 771 773 775 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:53:38 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:53:38 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.000004 -0.000267 0.000143 Rot= 1.000000 0.000012 0.000020 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.87305476944 Leave Link 401 at Thu Oct 23 07:53:56 2014, MaxMem= 1048576000 cpu: 141.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09396111579 DIIS: error= 1.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09396111579 IErMin= 1 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-05 BMatP= 4.88D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=1.13D-03 OVMax= 9.96D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 1.00D+00 E= -3496.09404915763 Delta-E= -0.000088041837 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09404915763 IErMin= 2 ErrMin= 1.41D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 4.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-01 0.105D+01 Coeff: -0.466D-01 0.105D+01 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=2.75D-04 DE=-8.80D-05 OVMax= 4.66D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.17D-06 CP: 1.00D+00 1.05D+00 E= -3496.09404851628 Delta-E= 0.000000641350 Rises=F Damp=F DIIS: error= 2.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09404915763 IErMin= 2 ErrMin= 1.41D-05 ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-06 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-01 0.656D+00 0.391D+00 Coeff: -0.469D-01 0.656D+00 0.391D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=2.22D-04 DE= 6.41D-07 OVMax= 4.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.52D-07 CP: 1.00D+00 1.07D+00 4.76D-01 E= -3496.09405052403 Delta-E= -0.000002007750 Rises=F Damp=F DIIS: error= 7.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09405052403 IErMin= 4 ErrMin= 7.40D-06 ErrMax= 7.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-01 0.249D+00 0.215D+00 0.556D+00 Coeff: -0.201D-01 0.249D+00 0.215D+00 0.556D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=5.13D-07 MaxDP=6.05D-05 DE=-2.01D-06 OVMax= 1.29D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.75D-07 CP: 1.00D+00 1.08D+00 4.87D-01 5.95D-01 E= -3496.09405060621 Delta-E= -0.000000082189 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09405060621 IErMin= 5 ErrMin= 3.63D-06 ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.659D-02 0.759D-01 0.870D-01 0.368D+00 0.476D+00 Coeff: -0.659D-02 0.759D-01 0.870D-01 0.368D+00 0.476D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=1.91D-05 DE=-8.22D-08 OVMax= 4.49D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.08D+00 4.98D-01 7.00D-01 6.03D-01 E= -3496.09405063120 Delta-E= -0.000000024982 Rises=F Damp=F DIIS: error= 5.16D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09405063120 IErMin= 6 ErrMin= 5.16D-07 ErrMax= 5.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 3.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-02 0.142D-01 0.236D-01 0.131D+00 0.233D+00 0.600D+00 Coeff: -0.140D-02 0.142D-01 0.236D-01 0.131D+00 0.233D+00 0.600D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=4.64D-08 MaxDP=5.32D-06 DE=-2.50D-08 OVMax= 6.30D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.26D-08 CP: 1.00D+00 1.08D+00 5.00D-01 7.12D-01 6.39D-01 CP: 7.29D-01 E= -3496.09405063209 Delta-E= -0.000000000891 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09405063209 IErMin= 7 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.308D-02 0.102D-02 0.215D-01 0.646D-01 0.327D+00 Coeff-Com: 0.589D+00 Coeff: 0.118D-03-0.308D-02 0.102D-02 0.215D-01 0.646D-01 0.327D+00 Coeff: 0.589D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=1.31D-06 DE=-8.91D-10 OVMax= 2.34D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.08D+00 5.01D-01 7.13D-01 6.49D-01 CP: 7.79D-01 6.74D-01 E= -3496.09405063234 Delta-E= -0.000000000247 Rises=F Damp=F DIIS: error= 9.85D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09405063234 IErMin= 8 ErrMin= 9.85D-08 ErrMax= 9.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-03-0.304D-02-0.128D-02 0.216D-02 0.194D-01 0.144D+00 Coeff-Com: 0.346D+00 0.492D+00 Coeff: 0.183D-03-0.304D-02-0.128D-02 0.216D-02 0.194D-01 0.144D+00 Coeff: 0.346D+00 0.492D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=5.93D-09 MaxDP=8.72D-07 DE=-2.47D-10 OVMax= 1.23D-06 SCF Done: E(RB3LYP) = -3496.09405063 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0075 KE= 3.470112423406D+03 PE=-2.569440773947D+04 EE= 9.967753878272D+03 Leave Link 502 at Thu Oct 23 07:57:08 2014, MaxMem= 1048576000 cpu: 1530.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:57:09 2014, MaxMem= 1048576000 cpu: 4.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:57:09 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:58:20 2014, MaxMem= 1048576000 cpu: 571.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.73919172D+00 9.65657311D-01 3.22067306D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124922 -0.000002768 -0.000074683 2 6 -0.000012538 -0.000025921 -0.000003127 3 6 -0.000073568 -0.000118273 0.000114878 4 6 0.000031286 -0.000084502 -0.000041920 5 6 0.000009839 0.000054667 0.000041791 6 1 0.000046156 -0.000002726 -0.000008242 7 1 -0.000014143 -0.000007748 0.000011313 8 1 0.000013252 0.000009750 0.000006839 9 1 0.000019626 -0.000006580 -0.000002628 10 8 0.000023452 0.000123395 0.000052032 11 8 0.000026716 -0.000060353 0.000006869 12 8 0.000037168 0.000104409 -0.000095654 13 1 -0.000003324 -0.000004694 0.000015842 14 8 0.000032009 0.000063770 -0.000009401 15 1 0.000006333 -0.000001311 -0.000011772 16 6 0.000134338 0.000078509 -0.000033958 17 8 -0.000082533 -0.000129268 0.000042692 18 8 0.000136011 -0.000008401 -0.000064473 19 6 0.000013550 0.000032295 -0.000000311 20 1 0.000002186 0.000004289 -0.000001349 21 1 -0.000001136 0.000003664 -0.000004656 22 1 -0.000000154 0.000001343 -0.000004974 23 6 -0.000225296 -0.000174716 0.000010819 24 6 -0.000175556 0.000072647 0.000014596 25 6 -0.000113730 -0.000064079 0.000037400 26 6 0.000068347 -0.000045865 0.000051971 27 6 0.000086446 0.000083476 -0.000106104 28 1 0.000009743 0.000007111 -0.000003866 29 1 0.000005554 0.000000291 0.000005758 30 1 -0.000038802 0.000019220 -0.000012536 31 1 0.000005530 0.000001947 0.000005749 32 1 0.000036379 0.000011100 0.000042528 33 8 0.000060676 -0.000010001 0.000004299 34 8 0.000085381 -0.000038356 -0.000105825 35 8 0.000077486 0.000004444 0.000012084 36 1 0.000009438 0.000005427 -0.000078058 37 8 -0.000012291 0.000016849 -0.000016056 38 1 0.000014130 -0.000004427 0.000023823 39 6 0.000232992 0.000095082 -0.000021660 40 8 -0.000066172 0.000010764 0.000039437 41 8 -0.000104640 -0.000050938 -0.000014958 42 6 0.000110977 -0.000022878 0.000049169 43 6 0.000048003 0.000007060 -0.000030722 44 6 -0.000023397 -0.000043036 0.000009824 45 6 0.000009129 0.000118636 -0.000011816 46 6 -0.000002175 0.000040945 0.000084506 47 1 -0.000011477 0.000023178 -0.000020171 48 1 -0.000008225 -0.000009739 -0.000000080 49 1 0.000002039 -0.000012874 0.000005199 50 1 0.000016573 0.000013468 -0.000016348 51 1 -0.000019773 0.000021031 0.000017228 52 8 -0.000054302 0.000018734 0.000040141 53 8 -0.000051346 -0.000061596 -0.000006288 54 8 -0.000037649 0.000011284 -0.000022239 55 1 -0.000001584 0.000007198 0.000024885 56 8 -0.000001289 -0.000113871 0.000001575 57 1 -0.000004315 0.000033670 0.000015818 58 6 -0.000149990 -0.000104219 -0.000086028 59 8 0.000031963 0.000020219 -0.000000340 60 8 0.000078374 0.000045013 0.000055109 61 6 0.000020051 0.000010738 -0.000022282 62 1 -0.000003163 0.000006397 -0.000009559 63 1 0.000000899 0.000010879 0.000002989 64 1 0.000004404 -0.000005309 -0.000000257 65 6 0.000006989 0.000045278 -0.000020534 66 6 -0.000029388 0.000006931 -0.000087663 67 6 0.000001488 -0.000010553 0.000031974 68 6 -0.000050844 -0.000034327 -0.000034366 69 6 0.000035683 0.000064335 0.000091123 70 1 0.000019217 -0.000016578 -0.000011258 71 1 0.000007463 -0.000000328 0.000000616 72 1 -0.000004008 -0.000001700 0.000008108 73 1 0.000014178 -0.000002555 -0.000016949 74 1 -0.000000989 -0.000000122 0.000003018 75 8 -0.000000928 0.000035815 0.000082868 76 8 0.000020169 -0.000028020 0.000013112 77 1 -0.000001547 -0.000001933 0.000000872 78 8 -0.000025450 -0.000000404 0.000002087 79 1 0.000013265 0.000005411 -0.000018673 80 8 0.000016695 0.000000195 -0.000002061 81 1 -0.000017688 0.000012505 -0.000008898 82 6 0.000047996 -0.000034721 -0.000027482 83 8 -0.000084674 0.000020045 -0.000017308 84 8 0.000023168 -0.000003822 0.000006183 85 6 0.000048345 -0.000019517 0.000020784 86 1 -0.000001026 -0.000010672 0.000004471 87 1 0.000006670 -0.000012862 -0.000003701 88 1 -0.000006668 0.000005651 -0.000007384 89 6 0.000026105 -0.000005659 -0.000033249 90 1 -0.000012598 -0.000008709 0.000000704 91 1 -0.000001504 -0.000003848 -0.000001263 92 1 -0.000004539 0.000001762 0.000004941 93 19 -0.000174526 0.000019950 0.000115103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232992 RMS 0.000051245 Leave Link 716 at Thu Oct 23 07:58:20 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238217 RMS 0.000033410 Search for a local minimum. Step number 64 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33410D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 DE= -3.94D-06 DEPred=-2.50D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 7.1973D-01 1.0191D-01 Trust test= 1.57D+00 RLast= 3.40D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 1 -1 1 0 1 0 0 0 1 1 0 1 -1 1 ITU= 0 1 0 1 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00107 0.00168 0.00296 0.00302 0.00445 Eigenvalues --- 0.00507 0.00541 0.00573 0.00602 0.00623 Eigenvalues --- 0.00738 0.00767 0.00898 0.00959 0.01135 Eigenvalues --- 0.01264 0.01332 0.01372 0.01420 0.01463 Eigenvalues --- 0.01508 0.01517 0.01564 0.01587 0.01612 Eigenvalues --- 0.01655 0.01660 0.01714 0.01731 0.01832 Eigenvalues --- 0.01885 0.02007 0.02051 0.02150 0.02190 Eigenvalues --- 0.02284 0.02389 0.02479 0.02497 0.02623 Eigenvalues --- 0.02884 0.03006 0.03119 0.03296 0.03505 Eigenvalues --- 0.03548 0.03669 0.03808 0.04129 0.04361 Eigenvalues --- 0.04390 0.04519 0.04592 0.04628 0.04664 Eigenvalues --- 0.04776 0.04840 0.04866 0.04929 0.04977 Eigenvalues --- 0.05072 0.05114 0.05295 0.05338 0.05361 Eigenvalues --- 0.05409 0.05426 0.05539 0.05556 0.05670 Eigenvalues --- 0.05690 0.05855 0.05977 0.06096 0.06252 Eigenvalues --- 0.06419 0.06554 0.06606 0.06711 0.06773 Eigenvalues --- 0.06831 0.06904 0.07033 0.07079 0.07136 Eigenvalues --- 0.07226 0.07259 0.07371 0.07538 0.07666 Eigenvalues --- 0.07833 0.07871 0.07921 0.08344 0.08730 Eigenvalues --- 0.09002 0.09177 0.09302 0.09442 0.10182 Eigenvalues --- 0.10241 0.10299 0.10317 0.10345 0.10511 Eigenvalues --- 0.10656 0.10769 0.10821 0.10861 0.10963 Eigenvalues --- 0.11275 0.11999 0.12150 0.12732 0.13173 Eigenvalues --- 0.13730 0.14805 0.15057 0.15241 0.15663 Eigenvalues --- 0.15846 0.15910 0.15955 0.15973 0.15985 Eigenvalues --- 0.15992 0.15997 0.16001 0.16004 0.16007 Eigenvalues --- 0.16010 0.16013 0.16017 0.16041 0.16048 Eigenvalues --- 0.16059 0.16080 0.16123 0.16198 0.16282 Eigenvalues --- 0.16450 0.17061 0.17256 0.17672 0.18038 Eigenvalues --- 0.18137 0.18508 0.18857 0.19384 0.19564 Eigenvalues --- 0.19844 0.20173 0.20348 0.20643 0.20965 Eigenvalues --- 0.21574 0.21889 0.22323 0.22498 0.23221 Eigenvalues --- 0.23557 0.24114 0.24525 0.24874 0.24974 Eigenvalues --- 0.25100 0.25321 0.25464 0.25522 0.25637 Eigenvalues --- 0.25898 0.26098 0.26270 0.26384 0.26554 Eigenvalues --- 0.26749 0.26875 0.27161 0.27447 0.27939 Eigenvalues --- 0.28338 0.28571 0.29091 0.29213 0.29694 Eigenvalues --- 0.30354 0.30598 0.31211 0.31299 0.31390 Eigenvalues --- 0.31453 0.31539 0.31662 0.31688 0.31755 Eigenvalues --- 0.31766 0.31791 0.31822 0.31865 0.31939 Eigenvalues --- 0.31950 0.32000 0.32094 0.32168 0.32208 Eigenvalues --- 0.32546 0.33497 0.34002 0.34024 0.34051 Eigenvalues --- 0.34059 0.34154 0.34195 0.34232 0.34245 Eigenvalues --- 0.34256 0.34308 0.34364 0.34385 0.34425 Eigenvalues --- 0.34637 0.36555 0.37347 0.38005 0.39183 Eigenvalues --- 0.39690 0.39955 0.40498 0.41040 0.41824 Eigenvalues --- 0.42323 0.42490 0.42640 0.42902 0.43149 Eigenvalues --- 0.43490 0.43637 0.43978 0.44228 0.44379 Eigenvalues --- 0.44531 0.45619 0.45736 0.45878 0.46042 Eigenvalues --- 0.46385 0.46855 0.47825 0.49740 0.50236 Eigenvalues --- 0.51291 0.52399 0.53730 0.54259 0.55410 Eigenvalues --- 0.55586 0.56396 0.57503 0.57663 0.57737 Eigenvalues --- 0.58062 0.58137 0.58245 0.58326 0.62818 Eigenvalues --- 0.70918 0.73406 0.78655 0.94177 0.96370 Eigenvalues --- 0.97521 1.11511 2.46139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-9.64274423D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.10D-06 SmlDif= 1.00D-05 RMS Error= 0.7648772088D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.32062 0.24817 -1.05185 0.11109 0.37197 Iteration 1 RMS(Cart)= 0.00354314 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 ITry= 1 IFail=0 DXMaxC= 1.85D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53641 -0.00005 -0.00002 -0.00002 -0.00005 2.53636 R2 2.59135 0.00006 0.00015 -0.00007 0.00008 2.59143 R3 2.82332 0.00003 -0.00002 0.00006 0.00004 2.82336 R4 7.11661 -0.00001 -0.00140 -0.00212 -0.00352 7.11309 R5 2.88852 -0.00003 0.00001 -0.00002 -0.00001 2.88851 R6 2.07038 0.00000 -0.00004 -0.00001 -0.00005 2.07034 R7 2.75403 0.00015 0.00046 -0.00007 0.00039 2.75442 R8 2.62206 0.00002 -0.00025 0.00006 -0.00019 2.62187 R9 2.91667 -0.00005 -0.00014 -0.00001 -0.00015 2.91652 R10 2.06535 0.00000 -0.00002 0.00000 -0.00002 2.06533 R11 2.68099 0.00013 -0.00003 0.00017 0.00014 2.68112 R12 2.85329 0.00003 0.00000 0.00009 0.00010 2.85339 R13 2.07735 0.00000 0.00001 -0.00001 0.00000 2.07735 R14 2.69715 -0.00007 -0.00007 -0.00004 -0.00011 2.69704 R15 2.04927 0.00000 0.00002 -0.00001 0.00001 2.04927 R16 2.70111 0.00005 -0.00013 0.00006 -0.00006 2.70105 R17 1.83884 0.00000 -0.00002 0.00000 -0.00001 1.83882 R18 1.83394 -0.00001 0.00001 -0.00001 0.00000 1.83394 R19 2.51402 0.00003 -0.00004 0.00000 -0.00004 2.51398 R20 2.30918 0.00005 0.00012 0.00002 0.00013 2.30931 R21 6.81784 -0.00008 -0.00207 -0.00326 -0.00533 6.81251 R22 2.73362 0.00002 0.00010 0.00002 0.00013 2.73375 R23 5.21431 -0.00010 -0.00268 -0.00375 -0.00644 5.20787 R24 2.05741 0.00000 -0.00001 0.00000 -0.00001 2.05740 R25 2.06361 0.00000 -0.00001 -0.00001 -0.00001 2.06359 R26 2.06391 0.00000 0.00000 0.00000 0.00000 2.06390 R27 2.92245 -0.00014 -0.00042 -0.00007 -0.00049 2.92196 R28 2.06842 0.00001 -0.00003 0.00001 -0.00002 2.06840 R29 2.69854 0.00005 0.00048 -0.00012 0.00035 2.69890 R30 2.87519 0.00003 0.00008 0.00000 0.00008 2.87527 R31 2.91221 0.00003 0.00009 -0.00001 0.00008 2.91229 R32 2.07068 0.00001 -0.00003 0.00000 -0.00003 2.07065 R33 2.69507 -0.00002 -0.00019 -0.00005 -0.00024 2.69483 R34 2.69066 0.00007 0.00023 -0.00002 0.00022 2.69087 R35 2.94991 -0.00007 -0.00025 -0.00006 -0.00031 2.94960 R36 2.07918 0.00000 -0.00004 0.00002 -0.00002 2.07917 R37 2.67156 0.00011 0.00026 -0.00005 0.00021 2.67177 R38 2.91559 0.00000 0.00016 0.00000 0.00016 2.91575 R39 2.07618 0.00000 0.00000 0.00001 0.00000 2.07618 R40 2.67093 -0.00001 -0.00010 0.00004 -0.00006 2.67087 R41 2.05941 -0.00001 0.00002 -0.00001 0.00001 2.05943 R42 2.71899 -0.00002 -0.00038 -0.00003 -0.00041 2.71858 R43 1.85805 -0.00002 0.00002 -0.00001 0.00001 1.85806 R44 1.83307 0.00000 0.00001 0.00000 0.00001 1.83308 R45 2.50799 0.00000 -0.00001 -0.00001 -0.00002 2.50797 R46 2.30724 -0.00003 -0.00001 0.00000 -0.00001 2.30724 R47 2.73452 0.00000 -0.00007 0.00000 -0.00007 2.73445 R48 2.91596 0.00000 0.00002 0.00006 0.00007 2.91603 R49 2.06860 0.00002 -0.00007 0.00004 -0.00003 2.06856 R50 2.69414 -0.00004 0.00024 -0.00012 0.00012 2.69426 R51 2.89693 -0.00004 -0.00015 0.00010 -0.00005 2.89689 R52 2.91154 0.00001 0.00006 0.00006 0.00012 2.91165 R53 2.06128 -0.00002 -0.00002 -0.00001 -0.00003 2.06125 R54 2.71771 0.00000 -0.00024 0.00007 -0.00017 2.71754 R55 2.65197 -0.00004 0.00013 -0.00002 0.00011 2.65208 R56 2.89590 -0.00005 0.00000 -0.00007 -0.00007 2.89583 R57 2.07240 0.00000 0.00000 -0.00001 -0.00001 2.07239 R58 2.68450 0.00002 -0.00007 0.00006 -0.00001 2.68448 R59 2.95408 -0.00003 0.00036 -0.00017 0.00019 2.95428 R60 2.06490 -0.00001 -0.00001 -0.00001 -0.00002 2.06488 R61 2.70408 0.00008 -0.00013 0.00016 0.00003 2.70411 R62 2.05399 0.00001 -0.00001 0.00001 0.00000 2.05399 R63 2.72529 0.00003 -0.00019 0.00009 -0.00010 2.72520 R64 1.83881 0.00001 0.00000 0.00001 0.00001 1.83882 R65 1.83859 0.00001 0.00001 -0.00001 0.00001 1.83860 R66 2.50601 -0.00005 0.00007 -0.00009 -0.00002 2.50599 R67 2.31212 -0.00003 -0.00004 0.00001 -0.00002 2.31210 R68 2.74298 -0.00001 0.00030 -0.00011 0.00019 2.74317 R69 2.05880 0.00000 -0.00003 0.00000 -0.00003 2.05877 R70 2.05883 0.00000 -0.00003 0.00001 -0.00002 2.05881 R71 2.06023 0.00000 -0.00001 0.00000 -0.00001 2.06022 R72 2.89336 0.00004 0.00013 0.00001 0.00013 2.89350 R73 2.08176 0.00001 -0.00002 0.00002 0.00000 2.08175 R74 2.70036 0.00000 0.00007 -0.00003 0.00004 2.70040 R75 2.90299 0.00005 0.00001 0.00005 0.00006 2.90304 R76 2.90938 0.00002 0.00004 -0.00001 0.00003 2.90941 R77 2.06806 0.00000 0.00000 0.00000 0.00000 2.06806 R78 2.69174 -0.00005 -0.00010 -0.00002 -0.00012 2.69162 R79 2.66977 0.00003 0.00002 0.00002 0.00004 2.66981 R80 2.91862 -0.00001 -0.00007 -0.00001 -0.00007 2.91855 R81 2.06833 -0.00001 -0.00002 0.00000 -0.00002 2.06831 R82 2.66212 -0.00001 -0.00002 0.00001 -0.00002 2.66211 R83 2.90663 -0.00005 -0.00002 -0.00004 -0.00007 2.90656 R84 2.07168 0.00000 -0.00001 0.00000 -0.00001 2.07167 R85 2.67200 0.00000 0.00009 -0.00003 0.00006 2.67206 R86 2.06808 -0.00001 0.00000 0.00000 0.00000 2.06808 R87 1.83288 0.00000 0.00002 0.00000 0.00001 1.83289 R88 1.83779 0.00000 0.00001 0.00000 0.00001 1.83780 R89 1.83851 0.00002 0.00003 -0.00001 0.00002 1.83852 R90 2.53251 -0.00003 -0.00007 0.00001 -0.00007 2.53244 R91 2.29118 -0.00002 0.00002 -0.00001 0.00001 2.29119 R92 2.71764 0.00002 -0.00005 0.00004 0.00000 2.71764 R93 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R94 2.06110 -0.00001 0.00002 -0.00002 0.00000 2.06110 R95 2.06679 -0.00001 0.00000 0.00000 0.00000 2.06679 R96 2.06396 0.00001 0.00005 0.00000 0.00005 2.06401 R97 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R98 2.05753 -0.00001 -0.00003 0.00000 -0.00003 2.05751 A1 2.15282 0.00001 -0.00017 0.00015 -0.00001 2.15282 A2 2.19831 0.00000 0.00011 0.00003 0.00013 2.19844 A3 2.75463 0.00004 0.00039 0.00005 0.00045 2.75508 A4 1.93022 -0.00001 0.00005 -0.00019 -0.00014 1.93008 A5 0.68938 0.00001 0.00016 0.00042 0.00058 0.68997 A6 1.91021 0.00005 0.00033 -0.00005 0.00028 1.91049 A7 1.87698 -0.00002 -0.00029 0.00021 -0.00009 1.87689 A8 2.08690 -0.00015 -0.00015 -0.00013 -0.00028 2.08661 A9 1.87339 -0.00002 -0.00013 0.00004 -0.00009 1.87330 A10 1.90154 0.00001 -0.00021 0.00010 -0.00011 1.90143 A11 1.80182 0.00015 0.00044 -0.00014 0.00030 1.80212 A12 1.87557 0.00001 0.00003 0.00010 0.00013 1.87570 A13 1.92893 -0.00002 0.00006 -0.00016 -0.00010 1.92883 A14 1.94685 0.00000 -0.00036 0.00016 -0.00020 1.94666 A15 1.87850 0.00000 0.00014 0.00009 0.00023 1.87872 A16 1.95217 0.00000 0.00018 -0.00011 0.00008 1.95224 A17 1.88108 0.00000 -0.00003 -0.00009 -0.00012 1.88096 A18 1.93203 0.00003 0.00005 -0.00006 -0.00001 1.93201 A19 1.86981 0.00001 -0.00002 0.00008 0.00006 1.86987 A20 1.84608 -0.00003 0.00003 0.00001 0.00004 1.84612 A21 1.91112 -0.00001 0.00010 -0.00004 0.00006 1.91117 A22 1.96333 -0.00001 -0.00021 0.00005 -0.00015 1.96318 A23 1.93853 0.00000 0.00005 -0.00003 0.00002 1.93854 A24 2.11813 -0.00001 0.00017 -0.00014 0.00002 2.11815 A25 2.07476 -0.00001 0.00001 -0.00001 0.00000 2.07476 A26 2.09016 0.00002 -0.00017 0.00015 -0.00002 2.09014 A27 2.01507 -0.00003 -0.00034 0.00034 0.00000 2.01506 A28 2.18715 -0.00019 0.00012 0.00007 0.00019 2.18734 A29 1.88588 -0.00003 -0.00017 0.00008 -0.00009 1.88580 A30 1.90338 0.00000 0.00000 0.00004 0.00004 1.90342 A31 1.96884 -0.00008 0.00002 -0.00007 -0.00004 1.96881 A32 2.14090 0.00002 -0.00009 0.00000 -0.00009 2.14081 A33 2.17332 0.00006 0.00007 0.00006 0.00013 2.17345 A34 2.83050 0.00007 -0.00005 -0.00021 -0.00026 2.83024 A35 2.03009 -0.00004 0.00001 -0.00001 0.00000 2.03009 A36 1.83520 0.00000 -0.00002 0.00001 -0.00001 1.83518 A37 1.92069 0.00000 -0.00005 0.00001 -0.00004 1.92065 A38 1.92160 0.00000 -0.00005 -0.00001 -0.00006 1.92155 A39 1.93498 0.00000 0.00003 0.00000 0.00004 1.93501 A40 1.93501 0.00000 0.00004 -0.00002 0.00003 1.93504 A41 1.91516 0.00000 0.00004 0.00001 0.00005 1.91520 A42 1.89666 0.00001 0.00002 0.00008 0.00010 1.89676 A43 1.89402 0.00001 0.00013 -0.00003 0.00010 1.89412 A44 1.95947 0.00001 0.00057 -0.00020 0.00037 1.95983 A45 1.92899 -0.00001 -0.00034 0.00014 -0.00020 1.92879 A46 1.89347 -0.00001 -0.00020 0.00012 -0.00008 1.89339 A47 1.89155 -0.00001 -0.00019 -0.00010 -0.00029 1.89125 A48 1.88771 0.00003 0.00055 0.00007 0.00062 1.88833 A49 1.97410 -0.00001 -0.00001 -0.00003 -0.00004 1.97406 A50 1.97177 -0.00007 -0.00086 -0.00014 -0.00101 1.97076 A51 1.89645 0.00001 0.00016 0.00000 0.00016 1.89662 A52 1.82057 -0.00002 0.00001 0.00000 0.00001 1.82058 A53 1.90550 0.00006 0.00019 0.00011 0.00030 1.90579 A54 1.93916 -0.00001 0.00015 -0.00010 0.00005 1.93921 A55 1.86254 0.00000 0.00001 0.00008 0.00009 1.86263 A56 1.95521 0.00001 -0.00049 -0.00001 -0.00051 1.95470 A57 1.88232 0.00001 0.00042 -0.00002 0.00040 1.88272 A58 1.87655 -0.00001 0.00000 -0.00002 -0.00002 1.87653 A59 1.94753 0.00001 -0.00004 0.00007 0.00003 1.94756 A60 1.94532 0.00000 -0.00021 -0.00002 -0.00023 1.94509 A61 1.83428 0.00002 0.00014 0.00017 0.00031 1.83460 A62 1.98550 -0.00001 0.00017 -0.00010 0.00007 1.98557 A63 1.87488 -0.00003 -0.00007 0.00001 -0.00006 1.87482 A64 1.87070 0.00001 -0.00005 -0.00008 -0.00013 1.87056 A65 1.95132 0.00000 0.00000 0.00003 0.00003 1.95135 A66 1.88412 0.00002 0.00040 -0.00028 0.00012 1.88425 A67 1.88835 -0.00002 -0.00025 0.00001 -0.00024 1.88811 A68 1.95383 0.00000 0.00002 0.00001 0.00003 1.95385 A69 1.85562 0.00001 0.00019 0.00008 0.00027 1.85588 A70 1.94150 0.00000 -0.00019 0.00009 -0.00010 1.94140 A71 1.93656 -0.00001 -0.00016 0.00009 -0.00007 1.93649 A72 2.01843 -0.00002 -0.00013 0.00007 -0.00007 2.01836 A73 2.11270 0.00024 0.00041 0.00014 0.00055 2.11326 A74 1.88383 0.00015 0.00043 0.00012 0.00055 1.88438 A75 1.88834 0.00001 0.00006 -0.00002 0.00004 1.88838 A76 1.91508 -0.00001 -0.00010 0.00002 -0.00008 1.91500 A77 2.18693 0.00002 0.00015 -0.00006 0.00009 2.18702 A78 2.18069 -0.00001 -0.00007 0.00003 -0.00004 2.18065 A79 2.04842 0.00006 0.00011 0.00000 0.00011 2.04853 A80 1.88967 -0.00001 0.00023 0.00000 0.00023 1.88990 A81 1.92639 0.00000 -0.00035 0.00007 -0.00028 1.92611 A82 1.88800 0.00003 -0.00018 0.00004 -0.00014 1.88786 A83 1.92516 0.00002 0.00004 -0.00001 0.00003 1.92519 A84 1.85204 0.00001 0.00024 -0.00009 0.00015 1.85219 A85 1.97912 -0.00006 0.00005 -0.00002 0.00003 1.97916 A86 1.93305 0.00001 0.00019 0.00000 0.00019 1.93324 A87 1.96483 -0.00001 -0.00013 0.00002 -0.00010 1.96473 A88 1.87235 0.00004 0.00004 0.00000 0.00004 1.87239 A89 1.83613 0.00000 -0.00003 -0.00005 -0.00007 1.83605 A90 1.93129 0.00000 -0.00013 0.00002 -0.00011 1.93118 A91 1.92722 -0.00003 0.00006 0.00000 0.00005 1.92727 A92 1.94257 0.00001 0.00002 -0.00009 -0.00007 1.94250 A93 1.87295 -0.00001 0.00006 0.00001 0.00007 1.87302 A94 1.94697 0.00001 -0.00007 0.00004 -0.00003 1.94694 A95 1.90597 0.00000 0.00003 0.00008 0.00011 1.90608 A96 1.85379 -0.00003 -0.00017 -0.00002 -0.00019 1.85360 A97 1.94223 0.00002 0.00014 -0.00003 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0.00017 0.92788 D214 -1.13295 0.00000 0.00010 0.00011 0.00021 -1.13274 D215 3.13187 0.00000 0.00010 0.00011 0.00022 3.13209 D216 -1.21656 0.00001 0.00012 0.00016 0.00028 -1.21629 D217 3.00596 0.00001 0.00011 0.00022 0.00032 3.00628 D218 0.98759 0.00002 0.00011 0.00022 0.00033 0.98792 D219 -1.02623 -0.00001 -0.00008 0.00007 -0.00001 -1.02624 D220 -3.11602 -0.00001 -0.00011 0.00002 -0.00009 -3.11610 D221 1.06207 -0.00001 -0.00015 0.00001 -0.00015 1.06193 D222 -2.79899 0.00000 -0.00072 0.00007 -0.00065 -2.79964 D223 -0.69754 0.00000 -0.00075 0.00011 -0.00064 -0.69818 D224 1.33880 0.00000 -0.00069 0.00012 -0.00057 1.33823 D225 -0.88468 0.00001 -0.00006 -0.00005 -0.00011 -0.88479 D226 1.18727 0.00001 0.00000 -0.00004 -0.00004 1.18723 D227 -3.04817 0.00000 -0.00014 -0.00002 -0.00015 -3.04832 D228 1.16974 0.00001 -0.00009 -0.00009 -0.00017 1.16956 D229 -3.04150 0.00000 -0.00003 -0.00007 -0.00011 -3.04160 D230 -0.99375 0.00000 -0.00017 -0.00005 -0.00022 -0.99397 D231 -3.05929 0.00001 -0.00004 -0.00011 -0.00016 -3.05945 D232 -0.98735 0.00000 0.00001 -0.00010 -0.00009 -0.98744 D233 1.06041 0.00000 -0.00012 -0.00008 -0.00020 1.06020 D234 -0.92754 0.00001 0.00047 0.00016 0.00063 -0.92691 D235 1.24765 0.00001 0.00041 0.00023 0.00064 1.24829 D236 -2.96126 0.00001 0.00048 0.00017 0.00065 -2.96061 D237 -1.14629 -0.00002 -0.00007 -0.00005 -0.00012 -1.14641 D238 0.92894 0.00000 -0.00006 -0.00002 -0.00008 0.92886 D239 3.05182 0.00000 -0.00019 0.00002 -0.00017 3.05165 D240 3.06358 -0.00002 -0.00009 -0.00007 -0.00016 3.06342 D241 -1.14437 0.00000 -0.00008 -0.00004 -0.00012 -1.14449 D242 0.97851 0.00000 -0.00021 0.00000 -0.00021 0.97830 D243 1.03500 -0.00002 0.00002 -0.00011 -0.00010 1.03491 D244 3.11024 0.00000 0.00002 -0.00009 -0.00006 3.11018 D245 -1.05007 0.00000 -0.00010 -0.00005 -0.00015 -1.05022 D246 1.37272 -0.00001 -0.00012 0.00001 -0.00011 1.37261 D247 -0.78150 -0.00001 -0.00023 0.00009 -0.00014 -0.78164 D248 -2.83630 -0.00001 -0.00021 0.00004 -0.00017 -2.83646 D249 0.08343 0.00004 0.00052 0.00008 0.00060 0.08403 D250 -3.02014 0.00005 0.00060 0.00011 0.00071 -3.01943 D251 2.78579 -0.00002 -0.00045 0.00006 -0.00039 2.78540 D252 -1.42134 -0.00002 -0.00043 0.00006 -0.00037 -1.42172 D253 0.71952 -0.00001 -0.00049 0.00009 -0.00041 0.71911 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.018537 0.001800 NO RMS Displacement 0.003542 0.001200 NO Predicted change in Energy=-1.434227D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:58:21 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.406400 1.154406 0.875453 2 6 0 -5.481373 -0.736551 -0.261134 3 6 0 -6.508257 -0.496257 -1.367560 4 6 0 -7.846887 -0.138895 -0.687624 5 6 0 -7.633950 0.877117 0.408880 6 1 0 -6.665187 -1.408225 -1.949086 7 1 0 -8.499636 0.288343 -1.462103 8 1 0 -8.483726 1.409403 0.821844 9 1 0 -5.892075 -1.439918 0.471591 10 8 0 -5.270467 0.531817 0.425377 11 8 0 -4.195172 -1.134762 -0.595926 12 8 0 -6.082309 0.519598 -2.261746 13 1 0 -5.665859 1.226519 -1.738596 14 8 0 -8.373113 -1.370873 -0.195431 15 1 0 -9.221963 -1.200261 0.242949 16 6 0 -6.064793 2.216012 1.869689 17 8 0 -7.140602 2.772983 2.419443 18 8 0 -4.912980 2.536063 2.123184 19 6 0 -6.897237 3.829626 3.377067 20 1 0 -7.884734 4.145088 3.709730 21 1 0 -6.308366 3.448105 4.213816 22 1 0 -6.365914 4.655000 2.898227 23 6 0 -2.601093 -0.463143 -2.270618 24 6 0 -1.393794 -1.572501 -0.496381 25 6 0 -1.639279 -2.809942 -1.381549 26 6 0 -3.113614 -2.852211 -1.892273 27 6 0 -3.742946 -1.443644 -1.916183 28 1 0 -2.054932 -0.858188 -3.132994 29 1 0 -1.477254 -3.692132 -0.744342 30 1 0 -3.046685 -3.200239 -2.932208 31 1 0 -4.550254 -1.389844 -2.646272 32 1 0 -2.001640 -1.673937 0.409646 33 8 0 -1.735580 -0.346991 -1.140513 34 8 0 -0.055971 -1.491371 -0.015468 35 8 0 -0.795384 -2.825491 -2.515809 36 1 0 0.112663 -3.053148 -2.215161 37 8 0 -3.961629 -3.675115 -1.116837 38 1 0 -3.769305 -4.600238 -1.336159 39 6 0 -3.119404 0.923581 -2.621889 40 8 0 -3.360481 0.994763 -3.925030 41 8 0 -3.320126 1.825086 -1.823336 42 6 0 1.703041 0.031609 0.481229 43 6 0 3.760778 -1.162863 0.097734 44 6 0 3.333964 -1.068410 -1.379734 45 6 0 1.871648 -1.487637 -1.564525 46 6 0 0.914531 -0.646463 -0.658781 47 1 0 2.181031 0.931114 0.080426 48 1 0 3.978932 -1.747830 -1.949887 49 1 0 1.611060 -1.326269 -2.613346 50 1 0 0.411054 0.120250 -1.241937 51 1 0 4.067205 -2.179459 0.347538 52 8 0 2.685533 -0.859940 1.003331 53 8 0 4.824196 -0.265900 0.282613 54 8 0 3.429221 0.262814 -1.866334 55 1 0 4.311214 0.582850 -1.608428 56 8 0 1.722288 -2.890208 -1.323451 57 1 0 1.420061 -2.991717 -0.404226 58 6 0 0.699630 0.515926 1.534124 59 8 0 0.608586 0.054108 2.773886 60 8 0 -0.077669 1.393567 1.184077 61 6 0 1.315862 -1.079925 3.340398 62 1 0 1.209257 -1.954657 2.699781 63 1 0 2.367745 -0.842974 3.496443 64 1 0 0.819509 -1.245709 4.296816 65 6 0 7.211400 -0.584046 0.517714 66 6 0 7.532597 1.718691 1.040373 67 6 0 6.216614 1.801780 1.835123 68 6 0 5.819713 0.408564 2.370547 69 6 0 5.854955 -0.619582 1.227139 70 1 0 7.982589 -0.866676 1.251844 71 1 0 5.434516 2.141276 1.148829 72 1 0 6.544292 0.105901 3.135537 73 1 0 5.663697 -1.622334 1.621580 74 1 0 7.716987 2.655920 0.506283 75 8 0 7.480944 0.727577 0.018716 76 8 0 8.552913 1.456693 1.981820 77 1 0 9.409552 1.698639 1.596617 78 8 0 6.311413 2.782436 2.842017 79 1 0 7.109324 2.576288 3.358392 80 8 0 4.555927 0.411026 3.004754 81 1 0 3.889990 0.398348 2.295592 82 6 0 7.270197 -1.586663 -0.644737 83 8 0 8.335775 -1.595970 -1.457354 84 8 0 6.387872 -2.399672 -0.819493 85 6 0 9.505335 -0.782103 -1.262627 86 1 0 10.290298 -1.276495 -1.836228 87 1 0 9.335524 0.226280 -1.642007 88 1 0 9.798261 -0.739095 -0.209766 89 6 0 -4.000337 2.195078 -4.418649 90 1 0 -5.044105 2.202720 -4.097020 91 1 0 -3.479337 3.080346 -4.050201 92 1 0 -3.936272 2.127423 -5.503441 93 19 0 -2.672698 1.625888 0.801211 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1040800 0.0228137 0.0207117 Leave Link 202 at Thu Oct 23 07:58:21 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8760.4750779700 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:58:21 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 771 774 775 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:58:24 2014, MaxMem= 1048576000 cpu: 22.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:58:24 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= -0.000046 0.000177 -0.000101 Rot= 1.000000 -0.000018 0.000009 0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 07:58:26 2014, MaxMem= 1048576000 cpu: 17.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09401170661 DIIS: error= 6.41D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09401170661 IErMin= 1 ErrMin= 6.41D-05 ErrMax= 6.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 2.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 RMSDP=8.80D-06 MaxDP=3.97D-04 OVMax= 6.18D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.80D-06 CP: 1.00D+00 E= -3496.09405231306 Delta-E= -0.000040606445 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09405231306 IErMin= 2 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-07 BMatP= 2.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-01 0.106D+01 Coeff: -0.567D-01 0.106D+01 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=1.73D-04 DE=-4.06D-05 OVMax= 2.79D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 1.07D+00 E= -3496.09405222427 Delta-E= 0.000000088781 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09405231306 IErMin= 2 ErrMin= 1.21D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-07 BMatP= 4.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-01 0.656D+00 0.392D+00 Coeff: -0.480D-01 0.656D+00 0.392D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.43D-04 DE= 8.88D-08 OVMax= 2.56D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.21D-07 CP: 1.00D+00 1.09D+00 4.74D-01 E= -3496.09405285172 Delta-E= -0.000000627440 Rises=F Damp=F DIIS: error= 4.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09405285172 IErMin= 4 ErrMin= 4.71D-06 ErrMax= 4.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-08 BMatP= 4.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.237D+00 0.220D+00 0.561D+00 Coeff: -0.191D-01 0.237D+00 0.220D+00 0.561D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=4.00D-05 DE=-6.27D-07 OVMax= 7.94D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.29D-07 CP: 1.00D+00 1.09D+00 4.96D-01 6.52D-01 E= -3496.09405288111 Delta-E= -0.000000029399 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09405288111 IErMin= 5 ErrMin= 1.99D-06 ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 4.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-02 0.616D-01 0.873D-01 0.366D+00 0.491D+00 Coeff: -0.544D-02 0.616D-01 0.873D-01 0.366D+00 0.491D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=1.02D-05 DE=-2.94D-08 OVMax= 2.44D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.84D-08 CP: 1.00D+00 1.09D+00 5.10D-01 7.42D-01 6.30D-01 E= -3496.09405288958 Delta-E= -0.000000008471 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09405288958 IErMin= 6 ErrMin= 2.30D-07 ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-10 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.873D-03 0.742D-02 0.215D-01 0.120D+00 0.224D+00 0.627D+00 Coeff: -0.873D-03 0.742D-02 0.215D-01 0.120D+00 0.224D+00 0.627D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=2.18D-06 DE=-8.47D-09 OVMax= 3.33D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 1.09D+00 5.14D-01 7.56D-01 6.57D-01 CP: 7.21D-01 E= -3496.09405288978 Delta-E= -0.000000000195 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09405288978 IErMin= 7 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-11 BMatP= 3.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.455D-02 0.693D-03 0.210D-01 0.648D-01 0.361D+00 Coeff-Com: 0.557D+00 Coeff: 0.239D-03-0.455D-02 0.693D-03 0.210D-01 0.648D-01 0.361D+00 Coeff: 0.557D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.09D-06 DE=-1.95D-10 OVMax= 1.32D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.25D-09 CP: 1.00D+00 1.09D+00 5.14D-01 7.57D-01 6.68D-01 CP: 7.97D-01 6.69D-01 E= -3496.09405288983 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 7.52D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09405288983 IErMin= 8 ErrMin= 7.52D-08 ErrMax= 7.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 7.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-03-0.337D-02-0.142D-02 0.218D-02 0.196D-01 0.167D+00 Coeff-Com: 0.343D+00 0.473D+00 Coeff: 0.212D-03-0.337D-02-0.142D-02 0.218D-02 0.196D-01 0.167D+00 Coeff: 0.343D+00 0.473D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=4.13D-09 MaxDP=4.05D-07 DE=-4.55D-11 OVMax= 7.37D-07 SCF Done: E(RB3LYP) = -3496.09405289 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0075 KE= 3.470111941624D+03 PE=-2.569447199491D+04 EE= 9.967790922426D+03 Leave Link 502 at Thu Oct 23 08:01:36 2014, MaxMem= 1048576000 cpu: 1508.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 08:01:36 2014, MaxMem= 1048576000 cpu: 4.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:01:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 08:02:48 2014, MaxMem= 1048576000 cpu: 573.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.74132173D+00 9.73287075D-01 3.22459387D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047477 -0.000006233 -0.000093406 2 6 -0.000015316 0.000009807 -0.000024994 3 6 -0.000024515 -0.000092022 0.000096433 4 6 0.000017125 -0.000037708 -0.000037172 5 6 -0.000021342 0.000028451 0.000056807 6 1 0.000027386 -0.000005714 -0.000004809 7 1 -0.000014285 -0.000002959 0.000012269 8 1 0.000013965 0.000014898 -0.000001695 9 1 -0.000000679 -0.000001585 0.000002390 10 8 0.000008650 0.000055559 0.000030511 11 8 0.000033373 -0.000018036 0.000076603 12 8 -0.000015750 0.000085131 -0.000072532 13 1 0.000012045 -0.000004569 0.000013147 14 8 0.000021961 0.000032492 -0.000001758 15 1 0.000005875 -0.000000484 -0.000013449 16 6 0.000148395 0.000073149 -0.000040027 17 8 -0.000043257 -0.000103441 0.000062162 18 8 -0.000001545 0.000003133 -0.000037141 19 6 0.000011985 0.000014714 -0.000021423 20 1 0.000000015 0.000005405 -0.000001093 21 1 -0.000000891 0.000004493 -0.000002147 22 1 -0.000000288 0.000003330 -0.000002288 23 6 -0.000022800 -0.000070436 0.000053667 24 6 -0.000070301 0.000039650 0.000000947 25 6 -0.000007768 -0.000016549 0.000006196 26 6 0.000048453 0.000000185 0.000024954 27 6 -0.000000883 0.000027611 -0.000118074 28 1 0.000002025 -0.000006115 -0.000004734 29 1 -0.000008412 -0.000007119 0.000005336 30 1 -0.000022409 0.000010548 -0.000009708 31 1 0.000008012 0.000000450 0.000012280 32 1 0.000009825 0.000002635 0.000024485 33 8 0.000000187 -0.000010117 -0.000013387 34 8 0.000016430 -0.000029816 -0.000036056 35 8 0.000023359 -0.000013943 0.000014276 36 1 -0.000008225 0.000020570 -0.000031411 37 8 -0.000019117 -0.000004952 -0.000003528 38 1 0.000013634 0.000000893 0.000015325 39 6 0.000068802 0.000027921 0.000008346 40 8 -0.000022439 0.000013743 0.000004980 41 8 -0.000039163 -0.000029158 -0.000003152 42 6 0.000071854 -0.000073523 0.000026405 43 6 0.000076119 0.000010474 -0.000036182 44 6 -0.000019278 -0.000055700 0.000022399 45 6 -0.000027422 0.000113124 -0.000000373 46 6 0.000048108 0.000021699 0.000021141 47 1 -0.000011156 0.000023737 -0.000015254 48 1 0.000000063 -0.000001019 -0.000001593 49 1 -0.000005945 -0.000012354 0.000002289 50 1 -0.000002431 0.000014042 -0.000006803 51 1 -0.000021860 0.000004097 0.000000875 52 8 -0.000057350 0.000068066 0.000045922 53 8 -0.000076783 -0.000041457 -0.000032769 54 8 -0.000008524 0.000022160 -0.000029906 55 1 0.000000248 0.000003167 0.000019587 56 8 0.000012788 -0.000082426 0.000021983 57 1 -0.000007559 0.000014557 -0.000001188 58 6 -0.000102825 -0.000073564 -0.000037295 59 8 0.000042916 -0.000020773 0.000021677 60 8 0.000011060 0.000043925 0.000019503 61 6 -0.000026423 0.000060374 -0.000038958 62 1 0.000003952 -0.000000541 0.000004557 63 1 0.000007658 -0.000001099 0.000001800 64 1 0.000002213 -0.000006456 0.000001025 65 6 -0.000006300 0.000050676 -0.000015461 66 6 -0.000039991 -0.000001129 -0.000044921 67 6 0.000006887 -0.000001445 0.000001831 68 6 -0.000051564 -0.000024307 -0.000001863 69 6 0.000058267 0.000032311 0.000080399 70 1 0.000010647 -0.000013202 -0.000001949 71 1 0.000000862 0.000000802 -0.000005778 72 1 0.000001132 -0.000003239 0.000003516 73 1 0.000006773 -0.000004796 -0.000018259 74 1 0.000000623 0.000000168 0.000002667 75 8 -0.000000202 0.000006867 0.000045586 76 8 0.000026437 -0.000011428 0.000009643 77 1 -0.000004316 0.000002496 0.000002657 78 8 -0.000007688 0.000000322 0.000006459 79 1 0.000006451 0.000004042 -0.000009757 80 8 0.000016043 -0.000005628 -0.000024279 81 1 -0.000005233 0.000013057 -0.000003017 82 6 0.000021503 -0.000042985 0.000011532 83 8 -0.000060530 0.000019891 -0.000033551 84 8 0.000026606 0.000006711 -0.000000774 85 6 0.000044460 -0.000008150 0.000022069 86 1 -0.000001477 -0.000012297 0.000003760 87 1 0.000003804 -0.000011950 -0.000006379 88 1 -0.000006196 0.000004085 -0.000007000 89 6 -0.000000267 0.000006941 -0.000001215 90 1 -0.000003334 -0.000012900 -0.000007610 91 1 0.000007317 -0.000004176 -0.000010458 92 1 -0.000000168 0.000002631 -0.000002455 93 19 -0.000044609 -0.000037683 0.000048634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148395 RMS 0.000033028 Leave Link 716 at Thu Oct 23 08:02:48 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000118811 RMS 0.000024221 Search for a local minimum. Step number 65 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24221D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 DE= -2.26D-06 DEPred=-1.43D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 7.1973D-01 4.4239D-02 Trust test= 1.57D+00 RLast= 1.47D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 1 -1 1 0 1 0 0 0 1 1 0 1 -1 ITU= 1 0 1 0 1 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00081 0.00171 0.00284 0.00316 0.00450 Eigenvalues --- 0.00505 0.00545 0.00574 0.00604 0.00639 Eigenvalues --- 0.00751 0.00767 0.00913 0.00935 0.01068 Eigenvalues --- 0.01266 0.01307 0.01366 0.01406 0.01447 Eigenvalues --- 0.01468 0.01513 0.01555 0.01580 0.01612 Eigenvalues --- 0.01660 0.01669 0.01706 0.01732 0.01809 Eigenvalues --- 0.01888 0.01994 0.02079 0.02148 0.02175 Eigenvalues --- 0.02277 0.02388 0.02475 0.02484 0.02596 Eigenvalues --- 0.02886 0.03015 0.03078 0.03287 0.03487 Eigenvalues --- 0.03528 0.03651 0.03810 0.04132 0.04337 Eigenvalues --- 0.04390 0.04543 0.04575 0.04631 0.04660 Eigenvalues --- 0.04774 0.04846 0.04866 0.04948 0.04981 Eigenvalues --- 0.05068 0.05125 0.05278 0.05345 0.05355 Eigenvalues --- 0.05408 0.05459 0.05521 0.05593 0.05673 Eigenvalues --- 0.05694 0.05834 0.05986 0.06072 0.06188 Eigenvalues --- 0.06415 0.06560 0.06612 0.06670 0.06753 Eigenvalues --- 0.06822 0.06906 0.06975 0.07079 0.07116 Eigenvalues --- 0.07217 0.07248 0.07372 0.07543 0.07661 Eigenvalues --- 0.07820 0.07868 0.07889 0.08304 0.08729 Eigenvalues --- 0.08990 0.09179 0.09305 0.09446 0.10189 Eigenvalues --- 0.10249 0.10299 0.10322 0.10368 0.10513 Eigenvalues --- 0.10622 0.10769 0.10821 0.10860 0.10964 Eigenvalues --- 0.11291 0.12006 0.12150 0.12772 0.13173 Eigenvalues --- 0.13758 0.14735 0.14929 0.15259 0.15675 Eigenvalues --- 0.15859 0.15917 0.15956 0.15971 0.15983 Eigenvalues --- 0.15991 0.15997 0.16001 0.16004 0.16007 Eigenvalues --- 0.16010 0.16014 0.16023 0.16040 0.16049 Eigenvalues --- 0.16058 0.16098 0.16132 0.16197 0.16287 Eigenvalues --- 0.16432 0.17065 0.17283 0.17793 0.17982 Eigenvalues --- 0.18182 0.18582 0.18888 0.19372 0.19561 Eigenvalues --- 0.19848 0.20174 0.20289 0.20539 0.21105 Eigenvalues --- 0.21558 0.21995 0.22308 0.22465 0.23195 Eigenvalues --- 0.23601 0.24036 0.24571 0.24876 0.24904 Eigenvalues --- 0.25092 0.25376 0.25458 0.25530 0.25648 Eigenvalues --- 0.25881 0.26025 0.26227 0.26354 0.26564 Eigenvalues --- 0.26736 0.26879 0.27069 0.27523 0.28089 Eigenvalues --- 0.28279 0.28569 0.29095 0.29408 0.29766 Eigenvalues --- 0.30330 0.30606 0.31195 0.31306 0.31385 Eigenvalues --- 0.31456 0.31548 0.31661 0.31669 0.31753 Eigenvalues --- 0.31757 0.31805 0.31826 0.31854 0.31935 Eigenvalues --- 0.31951 0.32012 0.32106 0.32162 0.32184 Eigenvalues --- 0.32430 0.33304 0.33918 0.34024 0.34050 Eigenvalues --- 0.34056 0.34074 0.34168 0.34214 0.34245 Eigenvalues --- 0.34248 0.34268 0.34321 0.34371 0.34389 Eigenvalues --- 0.34495 0.36649 0.37534 0.37997 0.39186 Eigenvalues --- 0.39679 0.39959 0.40645 0.40976 0.41787 Eigenvalues --- 0.42332 0.42437 0.42861 0.42927 0.43125 Eigenvalues --- 0.43266 0.43623 0.44035 0.44168 0.44445 Eigenvalues --- 0.44631 0.45524 0.45743 0.45915 0.46020 Eigenvalues --- 0.46367 0.46427 0.47421 0.49699 0.49815 Eigenvalues --- 0.51538 0.52733 0.53675 0.54189 0.55128 Eigenvalues --- 0.55626 0.56461 0.57504 0.57657 0.57735 Eigenvalues --- 0.58051 0.58124 0.58239 0.58306 0.62511 Eigenvalues --- 0.70986 0.73401 0.75473 0.94184 0.96453 Eigenvalues --- 0.97517 1.11572 2.72288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-4.39760264D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.59D-06 SmlDif= 1.00D-05 RMS Error= 0.5691087272D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.16602 0.25113 -0.69406 0.01889 0.25803 Iteration 1 RMS(Cart)= 0.00329288 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 ITry= 1 IFail=0 DXMaxC= 1.63D-02 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53636 -0.00001 -0.00003 -0.00001 -0.00004 2.53632 R2 2.59143 -0.00008 0.00012 -0.00002 0.00010 2.59153 R3 2.82336 0.00001 0.00003 0.00003 0.00006 2.82342 R4 7.11309 0.00001 -0.00103 -0.00105 -0.00208 7.11101 R5 2.88851 -0.00003 -0.00002 -0.00002 -0.00004 2.88847 R6 2.07034 0.00000 -0.00004 0.00002 -0.00001 2.07033 R7 2.75442 -0.00002 0.00031 0.00002 0.00033 2.75475 R8 2.62187 -0.00003 -0.00007 -0.00008 -0.00016 2.62171 R9 2.91652 0.00000 -0.00014 0.00000 -0.00014 2.91639 R10 2.06533 0.00000 -0.00001 0.00001 -0.00001 2.06532 R11 2.68112 0.00009 0.00010 0.00010 0.00020 2.68132 R12 2.85339 0.00006 0.00007 0.00006 0.00012 2.85351 R13 2.07735 0.00000 0.00000 0.00000 -0.00001 2.07735 R14 2.69704 -0.00004 -0.00009 -0.00004 -0.00013 2.69692 R15 2.04927 0.00000 0.00000 -0.00001 0.00000 2.04927 R16 2.70105 0.00003 0.00000 0.00014 0.00014 2.70119 R17 1.83882 0.00001 0.00000 0.00002 0.00002 1.83884 R18 1.83394 -0.00001 0.00000 -0.00002 -0.00002 1.83392 R19 2.51398 0.00001 0.00005 -0.00003 0.00002 2.51401 R20 2.30931 -0.00002 0.00006 -0.00007 -0.00001 2.30930 R21 6.81251 -0.00004 -0.00090 -0.00147 -0.00237 6.81013 R22 2.73375 0.00000 0.00006 0.00001 0.00007 2.73382 R23 5.20787 -0.00002 -0.00074 -0.00157 -0.00231 5.20556 R24 2.05740 0.00000 -0.00001 0.00000 0.00000 2.05740 R25 2.06359 0.00000 0.00000 -0.00001 -0.00001 2.06358 R26 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R27 2.92196 -0.00009 -0.00043 0.00013 -0.00030 2.92166 R28 2.06840 0.00001 -0.00001 0.00001 0.00000 2.06841 R29 2.69890 -0.00007 0.00027 -0.00011 0.00016 2.69906 R30 2.87527 0.00001 0.00005 0.00001 0.00006 2.87533 R31 2.91229 0.00002 0.00006 0.00003 0.00009 2.91238 R32 2.07065 0.00001 -0.00001 0.00001 0.00000 2.07065 R33 2.69483 -0.00006 -0.00013 0.00001 -0.00012 2.69471 R34 2.69087 -0.00003 0.00015 -0.00006 0.00009 2.69096 R35 2.94960 0.00000 -0.00021 0.00005 -0.00015 2.94945 R36 2.07917 0.00001 -0.00002 0.00002 -0.00001 2.07916 R37 2.67177 0.00003 0.00015 -0.00002 0.00013 2.67190 R38 2.91575 0.00000 0.00012 0.00001 0.00013 2.91588 R39 2.07618 0.00001 0.00000 0.00001 0.00002 2.07620 R40 2.67087 0.00001 -0.00007 0.00001 -0.00006 2.67082 R41 2.05943 -0.00001 -0.00001 -0.00002 -0.00003 2.05940 R42 2.71858 -0.00002 -0.00015 -0.00007 -0.00022 2.71836 R43 1.85806 -0.00002 0.00000 -0.00001 -0.00002 1.85804 R44 1.83308 0.00000 0.00001 -0.00001 0.00001 1.83308 R45 2.50797 0.00002 -0.00004 0.00001 -0.00002 2.50795 R46 2.30724 -0.00002 0.00001 0.00000 0.00001 2.30724 R47 2.73445 0.00000 -0.00004 0.00001 -0.00003 2.73442 R48 2.91603 -0.00005 0.00002 -0.00002 0.00000 2.91604 R49 2.06856 0.00002 -0.00002 0.00003 0.00001 2.06857 R50 2.69426 -0.00006 0.00004 -0.00006 -0.00002 2.69424 R51 2.89689 0.00002 -0.00008 0.00006 -0.00002 2.89687 R52 2.91165 0.00000 0.00002 0.00005 0.00007 2.91173 R53 2.06125 -0.00001 -0.00002 0.00000 -0.00002 2.06123 R54 2.71754 0.00004 -0.00003 0.00011 0.00008 2.71762 R55 2.65208 -0.00005 0.00000 -0.00009 -0.00009 2.65198 R56 2.89583 -0.00001 -0.00005 -0.00003 -0.00008 2.89575 R57 2.07239 0.00000 -0.00001 0.00001 0.00000 2.07239 R58 2.68448 0.00003 -0.00001 0.00004 0.00003 2.68451 R59 2.95428 -0.00004 0.00011 -0.00013 -0.00002 2.95426 R60 2.06488 0.00000 -0.00001 0.00000 -0.00001 2.06487 R61 2.70411 0.00007 0.00007 0.00005 0.00012 2.70424 R62 2.05399 0.00002 -0.00001 0.00003 0.00003 2.05402 R63 2.72520 0.00005 -0.00004 0.00011 0.00007 2.72527 R64 1.83882 0.00001 0.00001 0.00000 0.00001 1.83883 R65 1.83860 0.00000 0.00003 -0.00005 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0.00000 -0.00017 0.00029 0.00012 -1.13262 D215 3.13209 0.00000 -0.00019 0.00032 0.00012 3.13221 D216 -1.21629 0.00000 -0.00029 0.00045 0.00016 -1.21613 D217 3.00628 0.00000 -0.00031 0.00049 0.00018 3.00646 D218 0.98792 0.00000 -0.00033 0.00051 0.00018 0.98810 D219 -1.02624 0.00000 0.00017 -0.00007 0.00010 -1.02614 D220 -3.11610 0.00000 0.00016 -0.00011 0.00005 -3.11606 D221 1.06193 0.00000 0.00021 -0.00017 0.00004 1.06197 D222 -2.79964 0.00000 -0.00008 0.00010 0.00002 -2.79962 D223 -0.69818 0.00000 -0.00021 0.00021 0.00000 -0.69818 D224 1.33823 0.00000 -0.00021 0.00024 0.00003 1.33826 D225 -0.88479 0.00000 0.00007 -0.00015 -0.00008 -0.88487 D226 1.18723 0.00000 0.00010 -0.00020 -0.00010 1.18713 D227 -3.04832 0.00001 0.00003 -0.00018 -0.00015 -3.04847 D228 1.16956 0.00000 0.00004 -0.00015 -0.00011 1.16945 D229 -3.04160 0.00000 0.00008 -0.00020 -0.00013 -3.04173 D230 -0.99397 0.00000 0.00000 -0.00018 -0.00018 -0.99415 D231 -3.05945 0.00000 0.00011 -0.00020 -0.00009 -3.05954 D232 -0.98744 0.00000 0.00014 -0.00025 -0.00011 -0.98754 D233 1.06020 0.00001 0.00006 -0.00023 -0.00016 1.06004 D234 -0.92691 0.00001 0.00037 0.00008 0.00045 -0.92646 D235 1.24829 0.00001 0.00035 0.00011 0.00046 1.24875 D236 -2.96061 0.00001 0.00040 0.00007 0.00047 -2.96013 D237 -1.14641 -0.00002 0.00001 -0.00009 -0.00007 -1.14648 D238 0.92886 0.00000 0.00002 -0.00010 -0.00008 0.92878 D239 3.05165 0.00000 -0.00006 -0.00003 -0.00009 3.05156 D240 3.06342 -0.00002 -0.00001 -0.00005 -0.00005 3.06337 D241 -1.14449 0.00000 0.00000 -0.00006 -0.00007 -1.14456 D242 0.97830 0.00000 -0.00008 0.00001 -0.00007 0.97823 D243 1.03491 -0.00003 0.00003 -0.00008 -0.00004 1.03486 D244 3.11018 0.00000 0.00004 -0.00009 -0.00005 3.11012 D245 -1.05022 0.00000 -0.00004 -0.00002 -0.00006 -1.05028 D246 1.37261 -0.00001 -0.00012 -0.00008 -0.00021 1.37240 D247 -0.78164 0.00000 -0.00016 -0.00006 -0.00022 -0.78186 D248 -2.83646 -0.00001 -0.00016 -0.00007 -0.00023 -2.83670 D249 0.08403 0.00003 0.00074 0.00027 0.00101 0.08504 D250 -3.01943 0.00003 0.00062 0.00025 0.00086 -3.01857 D251 2.78540 -0.00002 -0.00048 -0.00055 -0.00104 2.78436 D252 -1.42172 -0.00002 -0.00047 -0.00057 -0.00105 -1.42276 D253 0.71911 -0.00001 -0.00050 -0.00058 -0.00108 0.71803 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.016254 0.001800 NO RMS Displacement 0.003293 0.001200 NO Predicted change in Energy=-8.078372D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:02:49 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.404155 1.157621 0.873906 2 6 0 -5.480977 -0.735555 -0.260317 3 6 0 -6.508226 -0.496219 -1.366583 4 6 0 -7.846256 -0.137211 -0.686496 5 6 0 -7.632104 0.880321 0.408449 6 1 0 -6.665676 -1.408817 -1.946971 7 1 0 -8.499312 0.289173 -1.461183 8 1 0 -8.481361 1.413433 0.821410 9 1 0 -5.892013 -1.437020 0.474031 10 8 0 -5.268695 0.534069 0.423811 11 8 0 -4.195613 -1.136342 -0.594912 12 8 0 -6.082160 0.518501 -2.262166 13 1 0 -5.665155 1.225711 -1.739831 14 8 0 -8.372733 -1.368101 -0.192048 15 1 0 -9.221689 -1.196561 0.245745 16 6 0 -6.061597 2.219837 1.867209 17 8 0 -7.137028 2.777011 2.417530 18 8 0 -4.909590 2.539968 2.119693 19 6 0 -6.892913 3.834389 3.374208 20 1 0 -7.880142 4.149904 3.707611 21 1 0 -6.303158 3.453539 4.210633 22 1 0 -6.362210 4.659514 2.894256 23 6 0 -2.601726 -0.465043 -2.270423 24 6 0 -1.394302 -1.573703 -0.495927 25 6 0 -1.640111 -2.811481 -1.380621 26 6 0 -3.114435 -2.853800 -1.891125 27 6 0 -3.743568 -1.445076 -1.915344 28 1 0 -2.055779 -0.860717 -3.132647 29 1 0 -1.477831 -3.693480 -0.743221 30 1 0 -3.047822 -3.201968 -2.931044 31 1 0 -4.551042 -1.391441 -2.645237 32 1 0 -2.001660 -1.674428 0.410507 33 8 0 -1.735760 -0.348462 -1.140602 34 8 0 -0.056079 -1.493169 -0.015889 35 8 0 -0.796351 -2.827117 -2.515067 36 1 0 0.111977 -3.054222 -2.214883 37 8 0 -3.962476 -3.676396 -1.115447 38 1 0 -3.769556 -4.601624 -1.333815 39 6 0 -3.119311 0.921786 -2.622484 40 8 0 -3.359843 0.992542 -3.925735 41 8 0 -3.320640 1.823482 -1.824293 42 6 0 1.702747 0.029286 0.482469 43 6 0 3.760787 -1.163888 0.097005 44 6 0 3.333403 -1.068126 -1.380256 45 6 0 1.871243 -1.487814 -1.564887 46 6 0 0.914201 -0.647503 -0.658280 47 1 0 2.180408 0.929484 0.082820 48 1 0 3.978542 -1.746578 -1.951366 49 1 0 1.610212 -1.326078 -2.613536 50 1 0 0.410831 0.119833 -1.240736 51 1 0 4.067939 -2.180515 0.345740 52 8 0 2.685496 -0.862758 1.003211 53 8 0 4.823524 -0.266342 0.282609 54 8 0 3.427701 0.263698 -1.865440 55 1 0 4.309358 0.584192 -1.606929 56 8 0 1.722457 -2.890643 -1.324568 57 1 0 1.421629 -2.992733 -0.404956 58 6 0 0.699253 0.511863 1.536070 59 8 0 0.608692 0.048457 2.775252 60 8 0 -0.078059 1.390065 1.187490 61 6 0 1.315991 -1.086568 3.339771 62 1 0 1.209721 -1.960062 2.697423 63 1 0 2.367768 -0.849659 3.496590 64 1 0 0.819397 -1.254310 4.295722 65 6 0 7.211207 -0.581837 0.516414 66 6 0 7.529748 1.720401 1.042973 67 6 0 6.213799 1.800565 1.838077 68 6 0 5.818775 0.406014 2.371368 69 6 0 5.855036 -0.620189 1.226311 70 1 0 7.983007 -0.865058 1.249686 71 1 0 5.431165 2.140127 1.152429 72 1 0 6.543932 0.103029 3.135686 73 1 0 5.665234 -1.623871 1.619084 74 1 0 7.712953 2.658765 0.510474 75 8 0 7.479176 0.730969 0.019704 76 8 0 8.550513 1.458002 1.983873 77 1 0 9.406814 1.701632 1.598986 78 8 0 6.307516 2.779771 2.846473 79 1 0 7.106020 2.574046 3.362102 80 8 0 4.555194 0.405901 3.005966 81 1 0 3.888967 0.393744 2.297060 82 6 0 7.270587 -1.582330 -0.647887 83 8 0 8.335710 -1.588959 -1.461076 84 8 0 6.389051 -2.395960 -0.823718 85 6 0 9.504924 -0.774932 -1.264845 86 1 0 10.290139 -1.267989 -1.839248 87 1 0 9.334690 0.234030 -1.642496 88 1 0 9.797735 -0.733600 -0.211894 89 6 0 -3.999364 2.192661 -4.420222 90 1 0 -5.043468 2.200151 -4.099632 91 1 0 -3.478918 3.078092 -4.051386 92 1 0 -3.934225 2.124848 -5.504935 93 19 0 -2.671168 1.625979 0.799751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1040457 0.0228203 0.0207176 Leave Link 202 at Thu Oct 23 08:02:49 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8760.8564637405 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:02:49 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 771 773 775 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:02:52 2014, MaxMem= 1048576000 cpu: 22.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:02:52 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.000063 -0.000080 -0.000108 Rot= 1.000000 -0.000012 0.000004 0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 08:02:54 2014, MaxMem= 1048576000 cpu: 17.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09402198402 DIIS: error= 6.33D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09402198402 IErMin= 1 ErrMin= 6.33D-05 ErrMax= 6.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 1.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 RMSDP=7.71D-06 MaxDP=4.06D-04 OVMax= 5.72D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.71D-06 CP: 1.00D+00 E= -3496.09405345675 Delta-E= -0.000031472737 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09405345675 IErMin= 2 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-07 BMatP= 1.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-01 0.106D+01 Coeff: -0.579D-01 0.106D+01 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=1.07D-04 DE=-3.15D-05 OVMax= 2.60D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 1.00D+00 1.07D+00 E= -3496.09405333464 Delta-E= 0.000000122116 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09405345675 IErMin= 2 ErrMin= 1.03D-05 ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-07 BMatP= 3.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-01 0.670D+00 0.379D+00 Coeff: -0.490D-01 0.670D+00 0.379D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=9.59D-07 MaxDP=7.77D-05 DE= 1.22D-07 OVMax= 2.04D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.50D-07 CP: 1.00D+00 1.09D+00 4.46D-01 E= -3496.09405387347 Delta-E= -0.000000538836 Rises=F Damp=F DIIS: error= 4.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09405387347 IErMin= 4 ErrMin= 4.12D-06 ErrMax= 4.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-08 BMatP= 3.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.230D+00 0.202D+00 0.587D+00 Coeff: -0.184D-01 0.230D+00 0.202D+00 0.587D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.48D-07 MaxDP=2.44D-05 DE=-5.39D-07 OVMax= 5.89D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.97D-07 CP: 1.00D+00 1.09D+00 4.81D-01 6.87D-01 E= -3496.09405389212 Delta-E= -0.000000018650 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09405389212 IErMin= 5 ErrMin= 1.51D-06 ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-09 BMatP= 3.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-02 0.604D-01 0.808D-01 0.389D+00 0.475D+00 Coeff: -0.531D-02 0.604D-01 0.808D-01 0.389D+00 0.475D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=8.76D-06 DE=-1.87D-08 OVMax= 1.94D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.96D-08 CP: 1.00D+00 1.09D+00 4.88D-01 7.78D-01 6.12D-01 E= -3496.09405389921 Delta-E= -0.000000007089 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09405389921 IErMin= 6 ErrMin= 2.82D-07 ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 8.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.722D-03 0.578D-02 0.183D-01 0.121D+00 0.209D+00 0.647D+00 Coeff: -0.722D-03 0.578D-02 0.183D-01 0.121D+00 0.209D+00 0.647D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=2.41D-06 DE=-7.09D-09 OVMax= 4.22D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 1.00D+00 1.09D+00 4.92D-01 7.90D-01 6.34D-01 CP: 7.55D-01 E= -3496.09405389945 Delta-E= -0.000000000235 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09405389945 IErMin= 7 ErrMin= 1.61D-07 ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-11 BMatP= 2.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-03-0.454D-02 0.704D-03 0.231D-01 0.651D-01 0.390D+00 Coeff-Com: 0.525D+00 Coeff: 0.234D-03-0.454D-02 0.704D-03 0.231D-01 0.651D-01 0.390D+00 Coeff: 0.525D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=1.01D-06 DE=-2.35D-10 OVMax= 2.42D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.48D-09 CP: 1.00D+00 1.09D+00 4.92D-01 7.91D-01 6.47D-01 CP: 8.15D-01 6.38D-01 E= -3496.09405389950 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 6.43D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09405389950 IErMin= 8 ErrMin= 6.43D-08 ErrMax= 6.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-12 BMatP= 6.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-03-0.347D-02-0.144D-02 0.217D-02 0.191D-01 0.177D+00 Coeff-Com: 0.326D+00 0.481D+00 Coeff: 0.218D-03-0.347D-02-0.144D-02 0.217D-02 0.191D-01 0.177D+00 Coeff: 0.326D+00 0.481D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=3.53D-09 MaxDP=3.37D-07 DE=-4.91D-11 OVMax= 6.71D-07 SCF Done: E(RB3LYP) = -3496.09405390 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0075 KE= 3.470112524487D+03 PE=-2.569523537956D+04 EE= 9.968172337432D+03 Leave Link 502 at Thu Oct 23 08:06:03 2014, MaxMem= 1048576000 cpu: 1499.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 08:06:03 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:06:03 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 08:07:15 2014, MaxMem= 1048576000 cpu: 571.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.73757102D+00 9.76958091D-01 3.20673337D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013157 0.000005341 -0.000061696 2 6 -0.000011571 0.000021930 0.000000990 3 6 0.000018097 -0.000040556 0.000043924 4 6 0.000005541 0.000004047 -0.000025574 5 6 -0.000029508 0.000002801 0.000038500 6 1 0.000009403 -0.000004202 -0.000002154 7 1 -0.000008955 -0.000001625 0.000008849 8 1 0.000009790 0.000009549 -0.000003560 9 1 -0.000006595 -0.000000503 -0.000002250 10 8 -0.000018612 -0.000001948 0.000018566 11 8 0.000032334 0.000018877 0.000058008 12 8 -0.000029961 0.000041625 -0.000041363 13 1 0.000015001 -0.000001071 0.000001994 14 8 0.000005130 0.000001134 0.000007601 15 1 0.000000565 -0.000000936 -0.000008131 16 6 0.000094699 0.000051676 -0.000055809 17 8 -0.000014276 -0.000064256 0.000074216 18 8 -0.000018909 0.000005038 -0.000028909 19 6 0.000005028 0.000002163 -0.000030766 20 1 -0.000000688 0.000005474 -0.000000940 21 1 -0.000000176 0.000004815 -0.000000127 22 1 0.000000461 0.000004367 -0.000001526 23 6 0.000090813 0.000008189 0.000032270 24 6 0.000017249 0.000010865 -0.000026505 25 6 0.000050075 0.000007647 -0.000006321 26 6 0.000020985 0.000020986 -0.000010175 27 6 -0.000044578 -0.000023893 -0.000061456 28 1 -0.000004441 -0.000010267 -0.000002935 29 1 -0.000012882 -0.000008167 0.000003490 30 1 -0.000007243 0.000001924 -0.000004639 31 1 0.000000395 0.000003161 0.000008793 32 1 -0.000005955 -0.000001204 0.000004435 33 8 -0.000049001 -0.000016202 -0.000014166 34 8 -0.000023930 -0.000030218 0.000022649 35 8 -0.000024887 -0.000017078 0.000010737 36 1 -0.000016256 0.000020769 0.000014015 37 8 -0.000012653 -0.000007470 0.000003744 38 1 0.000011567 0.000001861 0.000007599 39 6 -0.000050686 -0.000008490 0.000022190 40 8 0.000010267 -0.000001125 -0.000014256 41 8 0.000020932 -0.000010372 -0.000014536 42 6 0.000031859 -0.000075057 0.000000651 43 6 0.000066783 0.000012185 -0.000024261 44 6 -0.000007121 -0.000041294 0.000022065 45 6 -0.000035817 0.000066766 0.000000240 46 6 0.000058852 0.000010122 -0.000018481 47 1 -0.000004122 0.000015884 -0.000004890 48 1 0.000002974 0.000004128 -0.000001262 49 1 -0.000007921 -0.000006118 0.000003083 50 1 -0.000008790 0.000005586 0.000001494 51 1 -0.000014103 -0.000006553 -0.000007679 52 8 -0.000047967 0.000079491 0.000038055 53 8 -0.000060817 -0.000017378 -0.000036069 54 8 0.000005085 0.000018939 -0.000023442 55 1 0.000003137 -0.000000603 0.000010375 56 8 0.000025719 -0.000037427 0.000024792 57 1 -0.000013765 -0.000003679 -0.000008766 58 6 -0.000033332 -0.000037632 0.000016756 59 8 0.000034482 -0.000035348 0.000018296 60 8 0.000002613 0.000033640 -0.000006112 61 6 -0.000040578 0.000065086 -0.000033563 62 1 0.000006743 -0.000003220 0.000010818 63 1 0.000009952 -0.000006395 -0.000000569 64 1 0.000001423 -0.000004434 0.000001637 65 6 -0.000012385 0.000034721 -0.000004168 66 6 -0.000032641 -0.000004797 -0.000011674 67 6 0.000007771 0.000001629 -0.000015447 68 6 -0.000035661 -0.000010572 0.000014271 69 6 0.000047260 0.000003728 0.000047143 70 1 0.000001756 -0.000004409 0.000004446 71 1 -0.000001380 -0.000000081 -0.000007387 72 1 0.000002179 -0.000001449 -0.000000775 73 1 0.000000106 -0.000004201 -0.000013083 74 1 0.000001133 -0.000000375 0.000001205 75 8 0.000003935 -0.000011885 0.000009282 76 8 0.000017788 0.000000844 0.000007024 77 1 -0.000001888 0.000002906 0.000000569 78 8 0.000000535 0.000001326 0.000007857 79 1 0.000003521 0.000003072 -0.000001956 80 8 0.000010687 -0.000007627 -0.000024486 81 1 0.000003791 0.000008628 -0.000001216 82 6 -0.000006119 -0.000034601 0.000021098 83 8 -0.000028407 0.000023055 -0.000034992 84 8 0.000019847 0.000005669 0.000002769 85 6 0.000030866 -0.000005526 0.000019230 86 1 0.000000584 -0.000008962 0.000004118 87 1 0.000001574 -0.000008390 -0.000007691 88 1 -0.000004039 0.000003927 -0.000005340 89 6 -0.000015685 0.000012953 0.000015603 90 1 0.000002117 -0.000010816 -0.000007169 91 1 0.000008538 -0.000004095 -0.000011215 92 1 0.000003007 0.000000391 -0.000005534 93 19 -0.000043802 -0.000026401 0.000049574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094699 RMS 0.000024166 Leave Link 716 at Thu Oct 23 08:07:15 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000068594 RMS 0.000013096 Search for a local minimum. Step number 66 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13096D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 DE= -1.01D-06 DEPred=-8.08D-07 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 7.1973D-01 4.0503D-02 Trust test= 1.25D+00 RLast= 1.35D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 1 1 -1 1 0 1 0 0 0 1 1 0 1 ITU= -1 1 0 1 0 1 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 0 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00108 0.00172 0.00291 0.00302 0.00447 Eigenvalues --- 0.00507 0.00532 0.00574 0.00605 0.00637 Eigenvalues --- 0.00722 0.00764 0.00784 0.00918 0.01018 Eigenvalues --- 0.01253 0.01275 0.01357 0.01386 0.01431 Eigenvalues --- 0.01465 0.01514 0.01552 0.01579 0.01612 Eigenvalues --- 0.01661 0.01671 0.01688 0.01732 0.01778 Eigenvalues --- 0.01890 0.01991 0.02089 0.02137 0.02166 Eigenvalues --- 0.02281 0.02391 0.02399 0.02485 0.02571 Eigenvalues --- 0.02883 0.03014 0.03053 0.03286 0.03449 Eigenvalues --- 0.03528 0.03652 0.03793 0.04129 0.04306 Eigenvalues --- 0.04388 0.04536 0.04571 0.04629 0.04660 Eigenvalues --- 0.04768 0.04845 0.04859 0.04950 0.04976 Eigenvalues --- 0.05092 0.05118 0.05266 0.05349 0.05361 Eigenvalues --- 0.05406 0.05459 0.05524 0.05583 0.05668 Eigenvalues --- 0.05680 0.05829 0.06005 0.06134 0.06188 Eigenvalues --- 0.06412 0.06559 0.06628 0.06722 0.06748 Eigenvalues --- 0.06829 0.06907 0.06946 0.07079 0.07122 Eigenvalues --- 0.07205 0.07273 0.07388 0.07554 0.07686 Eigenvalues --- 0.07801 0.07871 0.07911 0.08294 0.08730 Eigenvalues --- 0.09000 0.09182 0.09304 0.09483 0.10185 Eigenvalues --- 0.10239 0.10300 0.10322 0.10397 0.10512 Eigenvalues --- 0.10627 0.10769 0.10821 0.10863 0.10965 Eigenvalues --- 0.11264 0.11931 0.12157 0.12783 0.13177 Eigenvalues --- 0.13800 0.14688 0.14976 0.15326 0.15707 Eigenvalues --- 0.15869 0.15921 0.15957 0.15962 0.15982 Eigenvalues --- 0.15991 0.15997 0.16001 0.16003 0.16005 Eigenvalues --- 0.16011 0.16014 0.16017 0.16039 0.16050 Eigenvalues --- 0.16055 0.16106 0.16152 0.16198 0.16287 Eigenvalues --- 0.16423 0.17059 0.17393 0.17747 0.18051 Eigenvalues --- 0.18174 0.18539 0.18888 0.19324 0.19574 Eigenvalues --- 0.19853 0.20146 0.20282 0.20516 0.21096 Eigenvalues --- 0.21461 0.22110 0.22326 0.22493 0.23158 Eigenvalues --- 0.23578 0.24087 0.24606 0.24867 0.24952 Eigenvalues --- 0.25127 0.25348 0.25505 0.25585 0.25604 Eigenvalues --- 0.25881 0.25982 0.26199 0.26373 0.26564 Eigenvalues --- 0.26758 0.26882 0.27005 0.27546 0.28090 Eigenvalues --- 0.28342 0.28624 0.29096 0.29587 0.29844 Eigenvalues --- 0.30426 0.30790 0.31246 0.31315 0.31399 Eigenvalues --- 0.31453 0.31555 0.31631 0.31666 0.31733 Eigenvalues --- 0.31758 0.31790 0.31830 0.31919 0.31934 Eigenvalues --- 0.31951 0.32020 0.32101 0.32165 0.32188 Eigenvalues --- 0.32490 0.33066 0.33980 0.34024 0.34054 Eigenvalues --- 0.34056 0.34121 0.34170 0.34225 0.34246 Eigenvalues --- 0.34265 0.34283 0.34325 0.34375 0.34394 Eigenvalues --- 0.34738 0.36658 0.37301 0.37966 0.39193 Eigenvalues --- 0.39470 0.39986 0.40319 0.40857 0.41756 Eigenvalues --- 0.42261 0.42348 0.42681 0.42923 0.43143 Eigenvalues --- 0.43372 0.43627 0.44039 0.44101 0.44425 Eigenvalues --- 0.44502 0.45383 0.45729 0.45764 0.46015 Eigenvalues --- 0.46112 0.46408 0.47996 0.49787 0.49825 Eigenvalues --- 0.51151 0.52665 0.54153 0.54404 0.54979 Eigenvalues --- 0.55696 0.56504 0.57503 0.57672 0.57732 Eigenvalues --- 0.58079 0.58126 0.58231 0.58300 0.61821 Eigenvalues --- 0.71340 0.74119 0.74280 0.94150 0.96383 Eigenvalues --- 0.97562 1.11423 2.70195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-1.82248747D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.08D-06 SmlDif= 1.00D-05 RMS Error= 0.3927747593D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.25809 -0.03663 -0.33103 -0.05188 0.16145 Iteration 1 RMS(Cart)= 0.00134673 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 ITry= 1 IFail=0 DXMaxC= 7.79D-03 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53632 0.00000 -0.00004 0.00001 -0.00003 2.53629 R2 2.59153 -0.00004 0.00002 -0.00005 -0.00002 2.59150 R3 2.82342 0.00000 0.00005 0.00000 0.00005 2.82346 R4 7.11101 -0.00001 -0.00030 -0.00101 -0.00131 7.10970 R5 2.88847 0.00000 -0.00004 -0.00001 -0.00005 2.88842 R6 2.07033 0.00000 -0.00001 0.00000 0.00000 2.07032 R7 2.75475 -0.00004 0.00002 -0.00005 -0.00003 2.75472 R8 2.62171 0.00001 0.00007 0.00000 0.00006 2.62178 R9 2.91639 0.00001 -0.00008 0.00002 -0.00005 2.91633 R10 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R11 2.68132 0.00005 0.00014 0.00004 0.00018 2.68150 R12 2.85351 0.00002 0.00007 0.00003 0.00010 2.85361 R13 2.07735 0.00000 -0.00001 -0.00001 -0.00002 2.07733 R14 2.69692 0.00000 -0.00006 0.00001 -0.00005 2.69687 R15 2.04927 0.00000 -0.00001 -0.00001 -0.00002 2.04925 R16 2.70119 0.00005 0.00007 0.00005 0.00013 2.70131 R17 1.83884 0.00001 0.00001 0.00000 0.00001 1.83885 R18 1.83392 0.00000 -0.00001 0.00000 -0.00001 1.83391 R19 2.51401 0.00001 0.00004 0.00001 0.00005 2.51406 R20 2.30930 -0.00003 -0.00003 0.00001 -0.00003 2.30927 R21 6.81013 -0.00004 0.00042 -0.00134 -0.00092 6.80921 R22 2.73382 -0.00001 0.00003 -0.00002 0.00001 2.73383 R23 5.20556 -0.00001 0.00097 -0.00151 -0.00054 5.20501 R24 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R25 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R26 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R27 2.92166 0.00000 -0.00023 0.00007 -0.00016 2.92150 R28 2.06841 0.00000 0.00000 0.00000 0.00000 2.06840 R29 2.69906 -0.00005 0.00006 -0.00010 -0.00003 2.69902 R30 2.87533 0.00000 0.00006 -0.00002 0.00004 2.87537 R31 2.91238 -0.00001 0.00000 -0.00001 0.00000 2.91238 R32 2.07065 0.00001 0.00001 0.00000 0.00002 2.07067 R33 2.69471 -0.00002 -0.00008 -0.00005 -0.00013 2.69458 R34 2.69096 -0.00001 0.00003 0.00004 0.00007 2.69103 R35 2.94945 0.00001 -0.00011 0.00002 -0.00009 2.94936 R36 2.07916 0.00001 0.00001 0.00001 0.00002 2.07918 R37 2.67190 -0.00004 0.00005 -0.00007 -0.00002 2.67188 R38 2.91588 0.00000 0.00008 -0.00006 0.00001 2.91589 R39 2.07620 0.00000 0.00001 0.00001 0.00002 2.07621 R40 2.67082 0.00001 0.00000 0.00001 0.00001 2.67083 R41 2.05940 -0.00001 -0.00002 0.00000 -0.00002 2.05938 R42 2.71836 0.00002 -0.00002 0.00001 -0.00001 2.71834 R43 1.85804 -0.00002 -0.00002 0.00000 -0.00002 1.85802 R44 1.83308 0.00000 0.00000 0.00000 0.00000 1.83309 R45 2.50795 0.00002 -0.00002 0.00002 0.00000 2.50795 R46 2.30724 -0.00002 0.00000 -0.00001 -0.00001 2.30723 R47 2.73442 0.00001 0.00000 0.00002 0.00001 2.73443 R48 2.91604 -0.00001 0.00000 -0.00003 -0.00003 2.91600 R49 2.06857 0.00001 0.00002 0.00002 0.00004 2.06861 R50 2.69424 -0.00005 -0.00009 -0.00005 -0.00014 2.69410 R51 2.89687 0.00002 0.00004 0.00003 0.00006 2.89693 R52 2.91173 -0.00001 0.00002 -0.00005 -0.00003 2.91170 R53 2.06123 0.00000 -0.00002 0.00001 0.00000 2.06122 R54 2.71762 0.00004 0.00009 0.00006 0.00015 2.71777 R55 2.65198 -0.00004 -0.00007 -0.00005 -0.00012 2.65186 R56 2.89575 0.00000 -0.00007 0.00001 -0.00006 2.89569 R57 2.07239 0.00000 0.00000 0.00000 -0.00001 2.07239 R58 2.68451 0.00002 0.00003 0.00003 0.00006 2.68457 R59 2.95426 -0.00003 -0.00008 -0.00008 -0.00016 2.95410 R60 2.06487 0.00000 0.00000 -0.00001 -0.00001 2.06487 R61 2.70424 0.00004 0.00013 0.00003 0.00016 2.70440 R62 2.05402 0.00001 0.00001 0.00000 0.00001 2.05403 R63 2.72527 0.00003 0.00006 0.00007 0.00013 2.72540 R64 1.83883 0.00001 0.00001 0.00001 0.00002 1.83885 R65 1.83859 -0.00001 0.00002 -0.00002 0.00000 1.83859 R66 2.50595 -0.00001 -0.00002 -0.00002 -0.00004 2.50591 R67 2.31209 0.00002 0.00000 0.00001 0.00001 2.31209 R68 2.74319 -0.00005 -0.00003 -0.00008 -0.00011 2.74308 R69 2.05876 0.00000 -0.00001 0.00001 0.00000 2.05876 R70 2.05881 0.00001 0.00000 0.00001 0.00001 2.05882 R71 2.06022 0.00000 0.00000 0.00000 0.00001 2.06023 R72 2.89358 0.00000 0.00004 -0.00005 -0.00001 2.89357 R73 2.08177 0.00001 0.00001 0.00000 0.00001 2.08178 R74 2.70038 -0.00001 -0.00002 -0.00003 -0.00005 2.70033 R75 2.90312 0.00001 0.00005 0.00001 0.00006 2.90318 R76 2.90940 -0.00001 0.00000 -0.00003 -0.00003 2.90938 R77 2.06806 0.00000 0.00000 -0.00001 -0.00001 2.06805 R78 2.69153 0.00000 -0.00007 0.00003 -0.00003 2.69149 R79 2.66987 0.00002 0.00005 0.00002 0.00007 2.66994 R80 2.91852 0.00000 -0.00001 0.00002 0.00001 2.91854 R81 2.06831 0.00000 0.00000 0.00001 0.00001 2.06831 R82 2.66209 0.00001 0.00000 0.00002 0.00001 2.66211 R83 2.90647 -0.00002 -0.00005 -0.00002 -0.00007 2.90640 R84 2.07167 0.00000 0.00000 0.00000 0.00000 2.07168 R85 2.67204 -0.00002 -0.00002 -0.00003 -0.00005 2.67199 R86 2.06808 0.00000 0.00000 -0.00001 -0.00001 2.06808 R87 1.83288 0.00000 0.00000 0.00000 0.00000 1.83288 R88 1.83780 0.00000 0.00000 0.00000 0.00001 1.83781 R89 1.83853 0.00000 0.00001 0.00000 0.00001 1.83854 R90 2.53238 0.00002 -0.00002 0.00001 -0.00001 2.53237 R91 2.29118 -0.00002 -0.00001 -0.00001 -0.00002 2.29117 R92 2.71766 0.00002 0.00002 0.00002 0.00004 2.71771 R93 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R94 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R95 2.06677 -0.00001 -0.00001 -0.00001 -0.00002 2.06675 R96 2.06403 0.00000 0.00001 -0.00001 0.00000 2.06403 R97 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R98 2.05750 0.00000 0.00000 0.00001 0.00000 2.05750 A1 2.15286 0.00003 0.00007 0.00003 0.00011 2.15297 A2 2.19840 0.00000 0.00001 0.00000 0.00001 2.19841 A3 2.75577 0.00002 -0.00012 0.00007 -0.00004 2.75573 A4 1.93010 -0.00003 -0.00007 -0.00004 -0.00011 1.92999 A5 0.69000 -0.00002 -0.00030 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1.83829 -0.00001 -0.00032 -0.00011 -0.00043 1.83786 D180 -2.33868 -0.00001 -0.00023 -0.00019 -0.00043 -2.33910 D181 1.69138 0.00001 0.00064 -0.00040 0.00024 1.69162 D182 -0.48140 0.00001 0.00079 -0.00041 0.00037 -0.48103 D183 -2.55932 0.00001 0.00072 -0.00041 0.00031 -2.55901 D184 2.17309 0.00002 0.00039 0.00014 0.00053 2.17363 D185 -2.01774 0.00002 0.00045 0.00016 0.00061 -2.01713 D186 0.07064 0.00001 0.00052 0.00019 0.00071 0.07135 D187 -0.12919 -0.00001 -0.00002 -0.00030 -0.00032 -0.12952 D188 3.00490 0.00001 0.00032 -0.00014 0.00018 3.00508 D189 -0.88105 0.00000 0.00012 0.00012 0.00024 -0.88081 D190 1.26769 0.00000 0.00013 0.00012 0.00025 1.26793 D191 -2.94804 0.00000 0.00013 0.00014 0.00026 -2.94778 D192 -3.13108 -0.00001 0.00018 -0.00006 0.00012 -3.13096 D193 1.08801 0.00001 0.00017 -0.00004 0.00013 1.08813 D194 -1.03331 0.00000 0.00007 -0.00011 -0.00004 -1.03334 D195 1.06129 -0.00001 0.00015 -0.00009 0.00006 1.06135 D196 -1.00281 0.00001 0.00014 -0.00007 0.00006 -1.00274 D197 -3.12412 0.00000 0.00004 -0.00014 -0.00010 -3.12422 D198 -1.06219 -0.00002 0.00009 -0.00006 0.00003 -1.06216 D199 -3.12629 0.00000 0.00008 -0.00004 0.00004 -3.12625 D200 1.03558 -0.00001 -0.00002 -0.00011 -0.00013 1.03546 D201 1.05735 -0.00001 -0.00017 -0.00007 -0.00024 1.05711 D202 -1.01384 -0.00001 -0.00019 -0.00007 -0.00026 -1.01410 D203 -3.07631 -0.00001 -0.00014 -0.00013 -0.00027 -3.07659 D204 3.02712 0.00000 0.00009 -0.00032 -0.00023 3.02689 D205 -0.15329 0.00000 0.00016 -0.00023 -0.00008 -0.15337 D206 -1.18998 0.00000 0.00003 -0.00035 -0.00032 -1.19030 D207 1.91279 0.00000 0.00009 -0.00026 -0.00017 1.91263 D208 0.88980 0.00001 0.00002 -0.00029 -0.00027 0.88954 D209 -2.29060 0.00001 0.00008 -0.00020 -0.00011 -2.29072 D210 2.95694 0.00000 0.00009 -0.00023 -0.00013 2.95680 D211 0.89633 0.00000 0.00012 -0.00025 -0.00014 0.89620 D212 -1.12202 0.00000 0.00012 -0.00028 -0.00016 -1.12218 D213 0.92798 0.00000 0.00003 -0.00020 -0.00017 0.92781 D214 -1.13262 0.00000 0.00005 -0.00022 -0.00017 -1.13279 D215 3.13221 0.00000 0.00006 -0.00025 -0.00019 3.13202 D216 -1.21613 0.00000 0.00009 -0.00037 -0.00028 -1.21641 D217 3.00646 0.00000 0.00011 -0.00040 -0.00029 3.00617 D218 0.98810 0.00000 0.00012 -0.00042 -0.00031 0.98779 D219 -1.02614 0.00000 0.00007 0.00019 0.00026 -1.02588 D220 -3.11606 0.00000 0.00003 0.00023 0.00026 -3.11580 D221 1.06197 0.00001 0.00003 0.00032 0.00034 1.06231 D222 -2.79962 0.00000 0.00011 0.00008 0.00019 -2.79944 D223 -0.69818 0.00000 0.00010 -0.00003 0.00007 -0.69811 D224 1.33826 0.00000 0.00012 -0.00007 0.00005 1.33831 D225 -0.88487 0.00000 0.00000 0.00009 0.00010 -0.88477 D226 1.18713 0.00000 0.00000 0.00010 0.00010 1.18723 D227 -3.04847 0.00001 -0.00003 0.00014 0.00011 -3.04837 D228 1.16945 0.00000 -0.00002 0.00010 0.00009 1.16954 D229 -3.04173 0.00000 -0.00002 0.00011 0.00009 -3.04165 D230 -0.99415 0.00001 -0.00005 0.00015 0.00010 -0.99405 D231 -3.05954 0.00000 -0.00002 0.00014 0.00012 -3.05942 D232 -0.98754 0.00000 -0.00002 0.00014 0.00012 -0.98742 D233 1.06004 0.00001 -0.00005 0.00019 0.00013 1.06017 D234 -0.92646 0.00000 0.00034 -0.00002 0.00032 -0.92613 D235 1.24875 0.00000 0.00038 -0.00002 0.00035 1.24910 D236 -2.96013 0.00000 0.00036 -0.00001 0.00035 -2.95978 D237 -1.14648 -0.00001 -0.00009 0.00005 -0.00004 -1.14652 D238 0.92878 0.00000 -0.00008 0.00004 -0.00004 0.92874 D239 3.05156 0.00000 -0.00007 0.00007 -0.00001 3.05156 D240 3.06337 -0.00001 -0.00008 0.00003 -0.00005 3.06332 D241 -1.14456 0.00000 -0.00007 0.00003 -0.00005 -1.14460 D242 0.97823 0.00000 -0.00007 0.00005 -0.00002 0.97821 D243 1.03486 -0.00002 -0.00009 0.00001 -0.00008 1.03478 D244 3.11012 0.00000 -0.00008 0.00001 -0.00008 3.11005 D245 -1.05028 0.00000 -0.00008 0.00003 -0.00005 -1.05033 D246 1.37240 -0.00001 -0.00013 -0.00010 -0.00023 1.37217 D247 -0.78186 0.00000 -0.00012 -0.00006 -0.00018 -0.78204 D248 -2.83670 0.00000 -0.00015 -0.00006 -0.00021 -2.83691 D249 0.08504 0.00002 0.00066 0.00034 0.00100 0.08604 D250 -3.01857 0.00002 0.00060 0.00025 0.00085 -3.01772 D251 2.78436 -0.00001 -0.00061 -0.00072 -0.00133 2.78303 D252 -1.42276 -0.00002 -0.00061 -0.00074 -0.00136 -1.42412 D253 0.71803 -0.00001 -0.00062 -0.00074 -0.00136 0.71667 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007793 0.001800 NO RMS Displacement 0.001347 0.001200 NO Predicted change in Energy=-3.990223D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:07:16 2014, MaxMem= 1048576000 cpu: 4.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.403767 1.158913 0.873517 2 6 0 -5.480589 -0.734776 -0.260032 3 6 0 -6.507841 -0.495684 -1.366315 4 6 0 -7.845850 -0.136509 -0.686344 5 6 0 -7.631711 0.881738 0.408015 6 1 0 -6.665163 -1.408434 -1.946503 7 1 0 -8.499140 0.289255 -1.461161 8 1 0 -8.480840 1.415432 0.820463 9 1 0 -5.891524 -1.436283 0.474328 10 8 0 -5.268351 0.534874 0.424026 11 8 0 -4.195150 -1.135379 -0.594697 12 8 0 -6.081887 0.518922 -2.262236 13 1 0 -5.664156 1.225902 -1.740159 14 8 0 -8.371971 -1.367181 -0.191052 15 1 0 -9.221112 -1.195633 0.246366 16 6 0 -6.061057 2.221418 1.866495 17 8 0 -7.136518 2.777967 2.417456 18 8 0 -4.909089 2.542140 2.118343 19 6 0 -6.892403 3.835873 3.373558 20 1 0 -7.879590 4.150828 3.707618 21 1 0 -6.301731 3.455759 4.209667 22 1 0 -6.362659 4.661197 2.892885 23 6 0 -2.601524 -0.465890 -2.270814 24 6 0 -1.394464 -1.574120 -0.495841 25 6 0 -1.640732 -2.812222 -1.379950 26 6 0 -3.115118 -2.854236 -1.890158 27 6 0 -3.743640 -1.445246 -1.915119 28 1 0 -2.055854 -0.862060 -3.132984 29 1 0 -1.478587 -3.694050 -0.742264 30 1 0 -3.049036 -3.203113 -2.929882 31 1 0 -4.551281 -1.391617 -2.644811 32 1 0 -2.001719 -1.674113 0.410755 33 8 0 -1.735416 -0.349146 -1.141141 34 8 0 -0.056055 -1.494079 -0.016130 35 8 0 -0.797234 -2.828414 -2.514570 36 1 0 0.111353 -3.054677 -2.214565 37 8 0 -3.963367 -3.675846 -1.113649 38 1 0 -3.770270 -4.601348 -1.330708 39 6 0 -3.118791 0.921021 -2.623111 40 8 0 -3.359213 0.991683 -3.926389 41 8 0 -3.320279 1.822712 -1.824965 42 6 0 1.702642 0.028332 0.483103 43 6 0 3.760894 -1.164224 0.096530 44 6 0 3.333117 -1.067879 -1.380562 45 6 0 1.871030 -1.487779 -1.565030 46 6 0 0.914150 -0.647923 -0.657975 47 1 0 2.179797 0.929073 0.084012 48 1 0 3.978339 -1.745839 -1.952156 49 1 0 1.609697 -1.325918 -2.613580 50 1 0 0.410785 0.119712 -1.240050 51 1 0 4.068138 -2.180940 0.344777 52 8 0 2.685764 -0.863553 1.003204 53 8 0 4.823482 -0.266619 0.282215 54 8 0 3.426959 0.264266 -1.865050 55 1 0 4.308407 0.584999 -1.606090 56 8 0 1.722583 -2.890775 -1.324967 57 1 0 1.421729 -2.993050 -0.405383 58 6 0 0.699014 0.509783 1.537141 59 8 0 0.608956 0.045522 2.776016 60 8 0 -0.078459 1.388171 1.189377 61 6 0 1.316701 -1.089676 3.339480 62 1 0 1.210672 -1.962713 2.696472 63 1 0 2.368427 -0.852550 3.496357 64 1 0 0.820322 -1.258434 4.295367 65 6 0 7.211356 -0.581000 0.515854 66 6 0 7.528542 1.721142 1.043714 67 6 0 6.212594 1.800053 1.838918 68 6 0 5.818314 0.404976 2.371406 69 6 0 5.855228 -0.620484 1.225757 70 1 0 7.983296 -0.864364 1.248935 71 1 0 5.429755 2.139594 1.153486 72 1 0 6.543584 0.101936 3.135598 73 1 0 5.665988 -1.624564 1.617772 74 1 0 7.711074 2.659907 0.511701 75 8 0 7.478704 0.732209 0.019953 76 8 0 8.549560 1.459118 1.984500 77 1 0 9.405648 1.703673 1.599726 78 8 0 6.305853 2.778682 2.847927 79 1 0 7.104673 2.573223 3.363179 80 8 0 4.554714 0.403833 3.005904 81 1 0 3.888490 0.391925 2.296985 82 6 0 7.271128 -1.580805 -0.649058 83 8 0 8.336049 -1.586314 -1.462510 84 8 0 6.390005 -2.394792 -0.825243 85 6 0 9.505327 -0.772532 -1.265488 86 1 0 10.290736 -1.265580 -1.839635 87 1 0 9.335420 0.236537 -1.642996 88 1 0 9.797624 -0.731491 -0.212394 89 6 0 -3.998705 2.191740 -4.421080 90 1 0 -5.042839 2.199204 -4.100585 91 1 0 -3.478281 3.077221 -4.052338 92 1 0 -3.933465 2.123802 -5.505781 93 19 0 -2.671282 1.625741 0.799625 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1040325 0.0228217 0.0207192 Leave Link 202 at Thu Oct 23 08:07:16 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8760.9502143088 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:07:16 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 771 773 775 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:07:18 2014, MaxMem= 1048576000 cpu: 22.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:07:19 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.000006 -0.000016 0.000001 Rot= 1.000000 -0.000011 0.000000 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 08:07:21 2014, MaxMem= 1048576000 cpu: 17.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09404707105 DIIS: error= 2.91D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09404707105 IErMin= 1 ErrMin= 2.91D-05 ErrMax= 2.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-06 BMatP= 4.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=2.37D-04 OVMax= 2.65D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.91D-06 CP: 1.00D+00 E= -3496.09405434108 Delta-E= -0.000007270028 Rises=F Damp=F DIIS: error= 5.08D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09405434108 IErMin= 2 ErrMin= 5.08D-06 ErrMax= 5.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-08 BMatP= 4.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-01 0.106D+01 Coeff: -0.571D-01 0.106D+01 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=7.74D-07 MaxDP=4.92D-05 DE=-7.27D-06 OVMax= 8.46D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.20D-07 CP: 1.00D+00 1.07D+00 E= -3496.09405433499 Delta-E= 0.000000006088 Rises=F Damp=F DIIS: error= 7.94D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09405434108 IErMin= 2 ErrMin= 5.08D-06 ErrMax= 7.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 7.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-01 0.647D+00 0.401D+00 Coeff: -0.473D-01 0.647D+00 0.401D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=4.49D-07 MaxDP=3.90D-05 DE= 6.09D-09 OVMax= 7.34D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.23D-07 CP: 1.00D+00 1.09D+00 4.63D-01 E= -3496.09405443734 Delta-E= -0.000000102347 Rises=F Damp=F DIIS: error= 2.49D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09405443734 IErMin= 4 ErrMin= 2.49D-06 ErrMax= 2.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-09 BMatP= 7.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.214D+00 0.222D+00 0.582D+00 Coeff: -0.172D-01 0.214D+00 0.222D+00 0.582D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=1.51D-05 DE=-1.02D-07 OVMax= 2.96D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.19D-08 CP: 1.00D+00 1.09D+00 5.03D-01 6.95D-01 E= -3496.09405444247 Delta-E= -0.000000005128 Rises=F Damp=F DIIS: error= 9.55D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09405444247 IErMin= 5 ErrMin= 9.55D-07 ErrMax= 9.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 8.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-02 0.644D-01 0.100D+00 0.390D+00 0.451D+00 Coeff: -0.571D-02 0.644D-01 0.100D+00 0.390D+00 0.451D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=4.89D-08 MaxDP=5.19D-06 DE=-5.13D-09 OVMax= 1.06D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.47D-08 CP: 1.00D+00 1.09D+00 5.16D-01 7.71D-01 5.93D-01 E= -3496.09405444402 Delta-E= -0.000000001552 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09405444402 IErMin= 6 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 2.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-03 0.228D-02 0.173D-01 0.986D-01 0.180D+00 0.702D+00 Coeff: -0.459D-03 0.228D-02 0.173D-01 0.986D-01 0.180D+00 0.702D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=7.56D-07 DE=-1.55D-09 OVMax= 1.72D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.74D-09 CP: 1.00D+00 1.09D+00 5.20D-01 7.83D-01 6.30D-01 CP: 7.75D-01 E= -3496.09405444373 Delta-E= 0.000000000287 Rises=F Damp=F DIIS: error= 4.63D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -3496.09405444402 IErMin= 7 ErrMin= 4.63D-08 ErrMax= 4.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 4.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-03-0.504D-02 0.694D-03 0.221D-01 0.639D-01 0.417D+00 Coeff-Com: 0.501D+00 Coeff: 0.266D-03-0.504D-02 0.694D-03 0.221D-01 0.639D-01 0.417D+00 Coeff: 0.501D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=4.40D-09 MaxDP=4.79D-07 DE= 2.87D-10 OVMax= 6.80D-07 SCF Done: E(RB3LYP) = -3496.09405444 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0075 KE= 3.470112697437D+03 PE=-2.569542162862D+04 EE= 9.968264662435D+03 Leave Link 502 at Thu Oct 23 08:10:06 2014, MaxMem= 1048576000 cpu: 1313.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 08:10:06 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:10:06 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 08:11:18 2014, MaxMem= 1048576000 cpu: 572.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.73780674D+00 9.77875632D-01 3.20351234D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029140 0.000009840 -0.000025147 2 6 -0.000009732 0.000012681 0.000003898 3 6 0.000027539 0.000004652 -0.000004023 4 6 -0.000002602 0.000027531 -0.000008362 5 6 -0.000015263 -0.000014069 0.000010588 6 1 -0.000004774 -0.000003423 0.000003303 7 1 -0.000002111 0.000001491 0.000003953 8 1 0.000002261 0.000001405 -0.000001408 9 1 -0.000011625 0.000004499 0.000000685 10 8 -0.000012176 -0.000019089 -0.000004164 11 8 0.000010458 0.000025766 0.000028967 12 8 -0.000028541 0.000000201 0.000003607 13 1 0.000010110 -0.000000451 -0.000003177 14 8 -0.000004584 -0.000016270 0.000012729 15 1 -0.000002989 -0.000000379 -0.000005024 16 6 0.000031186 0.000039481 -0.000050868 17 8 0.000016574 -0.000045690 0.000064725 18 8 -0.000014651 0.000002981 -0.000030487 19 6 -0.000000533 0.000004545 -0.000027226 20 1 -0.000000570 0.000004168 -0.000001608 21 1 0.000000067 0.000003530 -0.000000016 22 1 0.000000925 0.000003712 -0.000001364 23 6 0.000101110 0.000046239 0.000012278 24 6 0.000045897 -0.000004313 -0.000021870 25 6 0.000052486 0.000018308 -0.000012969 26 6 -0.000007910 0.000022103 -0.000010426 27 6 -0.000042909 -0.000032682 -0.000010965 28 1 -0.000003565 -0.000006393 0.000001248 29 1 -0.000007328 -0.000005027 0.000002498 30 1 0.000003542 -0.000003937 0.000001121 31 1 0.000000328 -0.000000603 0.000005346 32 1 -0.000008019 -0.000001583 -0.000005542 33 8 -0.000035549 -0.000006048 -0.000004946 34 8 -0.000027589 -0.000012354 0.000039662 35 8 -0.000025430 -0.000011223 0.000005141 36 1 -0.000009563 0.000007926 0.000026915 37 8 -0.000007495 -0.000011090 -0.000000325 38 1 0.000004391 -0.000000439 0.000005103 39 6 -0.000076973 -0.000029704 0.000012519 40 8 0.000021131 -0.000002688 -0.000014300 41 8 0.000034099 0.000007414 -0.000008059 42 6 -0.000009538 -0.000042338 -0.000007581 43 6 0.000041479 0.000011358 -0.000011593 44 6 0.000000620 -0.000012087 0.000013440 45 6 -0.000023925 0.000005830 0.000001050 46 6 0.000035929 0.000001349 -0.000029719 47 1 -0.000000655 0.000000893 0.000000763 48 1 0.000003715 0.000002399 -0.000003229 49 1 -0.000007207 -0.000001170 0.000000128 50 1 -0.000010937 -0.000000908 0.000006396 51 1 -0.000004815 -0.000007127 -0.000005026 52 8 -0.000022240 0.000050557 0.000017491 53 8 -0.000021302 -0.000012532 -0.000024922 54 8 0.000007418 0.000005901 -0.000017019 55 1 0.000001458 -0.000004413 0.000000911 56 8 0.000023999 0.000004739 0.000010896 57 1 -0.000012487 -0.000006162 -0.000009253 58 6 0.000017237 0.000003269 0.000025036 59 8 0.000008087 -0.000021969 0.000011469 60 8 -0.000020232 0.000009070 -0.000011441 61 6 -0.000027858 0.000035076 -0.000011470 62 1 0.000004258 -0.000002312 0.000008970 63 1 0.000004227 -0.000004964 -0.000000538 64 1 -0.000000801 0.000000658 0.000001851 65 6 -0.000010727 0.000017835 -0.000001306 66 6 -0.000007014 0.000011276 0.000000643 67 6 0.000009730 -0.000002909 -0.000007036 68 6 -0.000019133 0.000000720 0.000010947 69 6 0.000017918 -0.000011941 0.000020886 70 1 -0.000000291 0.000000664 0.000006462 71 1 -0.000002449 0.000000250 -0.000001649 72 1 0.000003699 0.000001988 -0.000001738 73 1 -0.000004514 -0.000001780 -0.000004682 74 1 -0.000000713 0.000000152 -0.000004641 75 8 0.000012620 -0.000007844 -0.000000268 76 8 0.000004714 -0.000013460 -0.000004394 77 1 -0.000002626 0.000000909 -0.000000410 78 8 -0.000004046 0.000002890 0.000001198 79 1 0.000000351 0.000001672 -0.000004753 80 8 0.000006009 -0.000003755 -0.000010290 81 1 0.000006715 0.000001950 0.000001651 82 6 -0.000008487 -0.000024345 0.000018943 83 8 -0.000007797 0.000026422 -0.000026497 84 8 0.000004790 0.000002552 0.000005292 85 6 0.000010924 -0.000011390 0.000018049 86 1 0.000002306 -0.000004375 0.000003493 87 1 -0.000000727 -0.000002053 -0.000007280 88 1 -0.000002683 0.000005153 -0.000002682 89 6 -0.000014760 0.000008256 0.000014935 90 1 0.000003849 -0.000004600 -0.000005748 91 1 0.000004958 -0.000002598 -0.000006434 92 1 0.000002940 -0.000001832 -0.000004785 93 19 -0.000020750 -0.000025945 0.000033470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101110 RMS 0.000017505 Leave Link 716 at Thu Oct 23 08:11:18 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000105961 RMS 0.000012727 Search for a local minimum. Step number 67 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12727D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 DE= -5.44D-07 DEPred=-3.99D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 9.05D-03 DXMaxT set to 4.28D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 1 1 -1 1 0 1 0 0 0 1 1 0 ITU= 1 -1 1 0 1 0 1 1 0 -1 1 1 1 1 1 -1 0 0 0 -1 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00096 0.00173 0.00290 0.00310 0.00458 Eigenvalues --- 0.00486 0.00518 0.00567 0.00592 0.00630 Eigenvalues --- 0.00648 0.00762 0.00784 0.00923 0.00997 Eigenvalues --- 0.01220 0.01269 0.01346 0.01377 0.01432 Eigenvalues --- 0.01465 0.01516 0.01550 0.01575 0.01613 Eigenvalues --- 0.01636 0.01664 0.01681 0.01735 0.01764 Eigenvalues --- 0.01892 0.01988 0.02073 0.02092 0.02157 Eigenvalues --- 0.02268 0.02301 0.02399 0.02487 0.02564 Eigenvalues --- 0.02885 0.02991 0.03062 0.03284 0.03423 Eigenvalues --- 0.03553 0.03672 0.03752 0.04134 0.04311 Eigenvalues --- 0.04395 0.04523 0.04584 0.04631 0.04666 Eigenvalues --- 0.04767 0.04846 0.04854 0.04963 0.04977 Eigenvalues --- 0.05087 0.05141 0.05292 0.05352 0.05364 Eigenvalues --- 0.05408 0.05443 0.05563 0.05564 0.05677 Eigenvalues --- 0.05690 0.05837 0.06008 0.06144 0.06235 Eigenvalues --- 0.06415 0.06563 0.06624 0.06740 0.06798 Eigenvalues --- 0.06817 0.06907 0.06996 0.07087 0.07151 Eigenvalues --- 0.07198 0.07297 0.07398 0.07550 0.07688 Eigenvalues --- 0.07820 0.07873 0.07953 0.08306 0.08730 Eigenvalues --- 0.09012 0.09181 0.09306 0.09473 0.10181 Eigenvalues --- 0.10232 0.10299 0.10320 0.10377 0.10514 Eigenvalues --- 0.10665 0.10769 0.10821 0.10865 0.10965 Eigenvalues --- 0.11226 0.11921 0.12157 0.12745 0.13176 Eigenvalues --- 0.13771 0.14762 0.15064 0.15303 0.15684 Eigenvalues --- 0.15840 0.15900 0.15934 0.15957 0.15982 Eigenvalues --- 0.15989 0.15995 0.15998 0.16001 0.16005 Eigenvalues --- 0.16012 0.16014 0.16016 0.16041 0.16049 Eigenvalues --- 0.16052 0.16081 0.16122 0.16195 0.16283 Eigenvalues --- 0.16455 0.17056 0.17363 0.17593 0.18077 Eigenvalues --- 0.18193 0.18518 0.18880 0.19330 0.19598 Eigenvalues --- 0.19859 0.20170 0.20346 0.20595 0.21056 Eigenvalues --- 0.21460 0.21973 0.22309 0.22479 0.23137 Eigenvalues --- 0.23593 0.24103 0.24575 0.24887 0.24948 Eigenvalues --- 0.25125 0.25298 0.25496 0.25533 0.25612 Eigenvalues --- 0.25901 0.26078 0.26291 0.26382 0.26557 Eigenvalues --- 0.26764 0.26895 0.27036 0.27544 0.28030 Eigenvalues --- 0.28351 0.28630 0.29099 0.29561 0.29781 Eigenvalues --- 0.30430 0.30704 0.31267 0.31306 0.31396 Eigenvalues --- 0.31463 0.31539 0.31664 0.31679 0.31729 Eigenvalues --- 0.31762 0.31781 0.31831 0.31917 0.31950 Eigenvalues --- 0.31954 0.31996 0.32098 0.32175 0.32218 Eigenvalues --- 0.32685 0.33334 0.34003 0.34025 0.34054 Eigenvalues --- 0.34058 0.34162 0.34184 0.34231 0.34246 Eigenvalues --- 0.34263 0.34312 0.34356 0.34379 0.34412 Eigenvalues --- 0.35188 0.36637 0.36844 0.37988 0.38966 Eigenvalues --- 0.39307 0.39961 0.40150 0.40863 0.41726 Eigenvalues --- 0.42123 0.42367 0.42587 0.42916 0.43149 Eigenvalues --- 0.43602 0.43672 0.43845 0.44218 0.44289 Eigenvalues --- 0.44479 0.45595 0.45704 0.45838 0.46022 Eigenvalues --- 0.46226 0.46432 0.47913 0.49779 0.50186 Eigenvalues --- 0.50698 0.52578 0.54029 0.54373 0.55316 Eigenvalues --- 0.55799 0.56441 0.57504 0.57672 0.57736 Eigenvalues --- 0.58075 0.58148 0.58238 0.58321 0.62131 Eigenvalues --- 0.71196 0.73655 0.78224 0.94137 0.96296 Eigenvalues --- 0.97576 1.11944 2.75077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-1.21754769D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.94D-06 SmlDif= 1.00D-05 RMS Error= 0.3186298273D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.47231 -0.24675 -0.37856 0.10303 0.04998 Iteration 1 RMS(Cart)= 0.00081045 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000037 ITry= 1 IFail=0 DXMaxC= 3.81D-03 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53629 0.00001 -0.00002 0.00001 -0.00001 2.53628 R2 2.59150 -0.00005 -0.00001 -0.00002 -0.00003 2.59147 R3 2.82346 -0.00001 0.00003 -0.00001 0.00003 2.82349 R4 7.10970 0.00000 -0.00032 -0.00066 -0.00098 7.10872 R5 2.88842 0.00000 -0.00004 0.00000 -0.00003 2.88839 R6 2.07032 0.00000 0.00000 0.00000 0.00001 2.07033 R7 2.75472 -0.00006 -0.00004 0.00001 -0.00004 2.75468 R8 2.62178 0.00000 0.00006 -0.00001 0.00004 2.62182 R9 2.91633 0.00002 -0.00003 0.00004 0.00001 2.91634 R10 2.06532 0.00000 0.00000 0.00000 0.00000 2.06533 R11 2.68150 -0.00001 0.00012 -0.00001 0.00011 2.68161 R12 2.85361 0.00001 0.00006 0.00000 0.00006 2.85367 R13 2.07733 0.00000 -0.00001 -0.00001 -0.00002 2.07731 R14 2.69687 0.00002 -0.00003 0.00003 0.00000 2.69687 R15 2.04925 0.00000 -0.00001 0.00000 -0.00001 2.04924 R16 2.70131 0.00002 0.00011 0.00003 0.00014 2.70145 R17 1.83885 0.00000 0.00001 0.00000 0.00002 1.83887 R18 1.83391 0.00000 -0.00001 0.00000 -0.00001 1.83391 R19 2.51406 -0.00001 0.00004 -0.00001 0.00003 2.51409 R20 2.30927 -0.00003 -0.00005 0.00000 -0.00005 2.30922 R21 6.80921 -0.00001 0.00030 -0.00096 -0.00067 6.80854 R22 2.73383 -0.00001 0.00000 -0.00001 -0.00001 2.73382 R23 5.20501 -0.00001 0.00080 -0.00117 -0.00037 5.20465 R24 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R25 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R26 2.06390 0.00000 0.00000 0.00000 0.00000 2.06391 R27 2.92150 0.00004 -0.00006 0.00011 0.00005 2.92155 R28 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 R29 2.69902 -0.00004 -0.00005 -0.00004 -0.00010 2.69893 R30 2.87537 0.00000 0.00002 -0.00002 0.00000 2.87537 R31 2.91238 -0.00001 0.00000 0.00000 0.00000 2.91238 R32 2.07067 0.00000 0.00002 -0.00001 0.00001 2.07068 R33 2.69458 -0.00001 -0.00005 -0.00001 -0.00006 2.69452 R34 2.69103 -0.00003 0.00001 0.00003 0.00004 2.69107 R35 2.94936 0.00002 -0.00002 0.00005 0.00003 2.94939 R36 2.07918 0.00000 0.00001 0.00001 0.00002 2.07920 R37 2.67188 -0.00004 -0.00002 -0.00003 -0.00005 2.67184 R38 2.91589 0.00000 0.00001 -0.00003 -0.00003 2.91586 R39 2.07621 0.00000 0.00001 0.00000 0.00001 2.07623 R40 2.67083 0.00001 0.00001 0.00000 0.00001 2.67084 R41 2.05938 0.00000 -0.00002 -0.00001 -0.00003 2.05935 R42 2.71834 0.00001 0.00003 0.00000 0.00004 2.71838 R43 1.85802 0.00000 -0.00002 0.00000 -0.00002 1.85801 R44 1.83309 0.00000 0.00000 0.00000 0.00000 1.83309 R45 2.50795 0.00001 0.00000 0.00001 0.00001 2.50796 R46 2.30723 0.00000 0.00000 -0.00001 -0.00001 2.30722 R47 2.73443 0.00001 0.00001 0.00001 0.00002 2.73445 R48 2.91600 -0.00001 -0.00003 0.00000 -0.00003 2.91597 R49 2.06861 0.00000 0.00003 0.00000 0.00003 2.06864 R50 2.69410 -0.00002 -0.00011 -0.00002 -0.00014 2.69396 R51 2.89693 0.00003 0.00005 0.00003 0.00007 2.89700 R52 2.91170 0.00000 -0.00002 0.00001 -0.00001 2.91169 R53 2.06122 0.00000 0.00000 0.00001 0.00000 2.06122 R54 2.71777 0.00004 0.00013 0.00007 0.00020 2.71797 R55 2.65186 -0.00002 -0.00011 -0.00004 -0.00015 2.65171 R56 2.89569 0.00001 -0.00004 0.00000 -0.00004 2.89565 R57 2.07239 0.00000 0.00000 0.00001 0.00001 2.07239 R58 2.68457 0.00001 0.00004 0.00001 0.00005 2.68462 R59 2.95410 0.00000 -0.00013 0.00001 -0.00012 2.95398 R60 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R61 2.70440 0.00000 0.00011 -0.00004 0.00008 2.70448 R62 2.05403 0.00000 0.00001 0.00000 0.00001 2.05404 R63 2.72540 0.00002 0.00011 0.00003 0.00013 2.72553 R64 1.83885 0.00000 0.00001 0.00000 0.00001 1.83886 R65 1.83859 -0.00001 0.00000 -0.00001 -0.00001 1.83858 R66 2.50591 0.00001 -0.00003 0.00000 -0.00002 2.50588 R67 2.31209 0.00002 0.00001 0.00000 0.00001 2.31210 R68 2.74308 -0.00003 -0.00009 -0.00003 -0.00013 2.74295 R69 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R70 2.05882 0.00000 0.00001 0.00000 0.00001 2.05883 R71 2.06023 0.00000 0.00000 0.00000 0.00001 2.06023 R72 2.89357 -0.00001 -0.00001 0.00001 0.00000 2.89357 R73 2.08178 0.00000 0.00001 0.00001 0.00002 2.08180 R74 2.70033 -0.00001 -0.00004 0.00000 -0.00003 2.70030 R75 2.90318 0.00000 0.00004 0.00000 0.00004 2.90322 R76 2.90938 0.00000 -0.00002 0.00000 -0.00001 2.90936 R77 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 R78 2.69149 -0.00001 -0.00002 -0.00003 -0.00005 2.69144 R79 2.66994 0.00000 0.00004 0.00000 0.00004 2.66999 R80 2.91854 0.00000 0.00002 -0.00001 0.00000 2.91854 R81 2.06831 0.00000 0.00001 0.00000 0.00000 2.06832 R82 2.66211 0.00000 0.00001 0.00000 0.00000 2.66211 R83 2.90640 -0.00001 -0.00005 -0.00001 -0.00005 2.90634 R84 2.07168 0.00000 0.00001 0.00000 0.00001 2.07169 R85 2.67199 -0.00001 -0.00004 -0.00002 -0.00006 2.67193 R86 2.06808 0.00000 0.00000 0.00000 -0.00001 2.06807 R87 1.83288 0.00000 0.00000 0.00000 -0.00001 1.83288 R88 1.83781 0.00000 0.00000 0.00000 0.00000 1.83781 R89 1.83854 -0.00001 0.00000 0.00000 0.00000 1.83854 R90 2.53237 0.00001 -0.00001 0.00001 0.00000 2.53237 R91 2.29117 -0.00001 -0.00001 0.00000 -0.00002 2.29115 R92 2.71771 0.00001 0.00003 0.00001 0.00004 2.71774 R93 2.06111 0.00000 0.00000 0.00000 0.00001 2.06112 R94 2.06110 0.00000 0.00000 0.00001 0.00000 2.06111 R95 2.06675 0.00000 -0.00001 -0.00001 -0.00003 2.06672 R96 2.06403 0.00000 0.00000 0.00000 -0.00001 2.06403 R97 2.06222 0.00000 0.00000 0.00000 0.00000 2.06221 R98 2.05750 0.00000 0.00000 0.00000 0.00001 2.05751 A1 2.15297 0.00002 0.00008 -0.00001 0.00006 2.15303 A2 2.19841 0.00001 -0.00002 -0.00001 -0.00003 2.19838 A3 2.75573 0.00000 -0.00003 0.00016 0.00013 2.75586 A4 1.92999 -0.00003 -0.00004 0.00002 -0.00002 1.92997 A5 0.68982 -0.00002 -0.00025 0.00010 -0.00015 0.68967 A6 1.91052 -0.00002 -0.00005 -0.00005 -0.00010 1.91042 A7 1.87680 0.00001 0.00005 -0.00005 0.00000 1.87680 A8 2.08663 0.00006 0.00001 0.00006 0.00007 2.08671 A9 1.87314 0.00001 0.00002 -0.00002 -0.00001 1.87314 A10 1.90110 0.00000 0.00000 0.00000 0.00000 1.90109 A11 1.80266 -0.00006 -0.00002 0.00006 0.00004 1.80270 A12 1.87569 0.00000 -0.00001 -0.00001 -0.00002 1.87567 A13 1.92872 0.00000 -0.00005 0.00001 -0.00003 1.92869 A14 1.94666 0.00001 0.00008 0.00001 0.00008 1.94675 A15 1.87913 0.00001 0.00008 -0.00002 0.00006 1.87919 A16 1.95200 -0.00002 -0.00010 -0.00001 -0.00011 1.95188 A17 1.88093 0.00000 0.00000 0.00002 0.00002 1.88094 A18 1.93189 -0.00001 -0.00004 0.00002 -0.00002 1.93188 A19 1.87008 0.00000 0.00007 -0.00001 0.00006 1.87014 A20 1.84610 0.00001 -0.00003 0.00001 -0.00001 1.84609 A21 1.91125 0.00000 0.00001 0.00001 0.00001 1.91126 A22 1.96302 0.00000 -0.00001 -0.00002 -0.00003 1.96299 A23 1.93856 0.00000 0.00000 -0.00001 -0.00001 1.93855 A24 2.11806 -0.00002 -0.00007 -0.00001 -0.00008 2.11798 A25 2.07470 0.00001 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1.96010 -0.00001 -0.00009 0.00000 -0.00009 1.96000 A45 1.92868 0.00001 0.00004 0.00003 0.00006 1.92874 A46 1.89338 0.00000 0.00007 -0.00001 0.00006 1.89344 A47 1.89102 0.00000 -0.00003 0.00004 0.00001 1.89103 A48 1.88890 -0.00001 0.00004 -0.00002 0.00002 1.88892 A49 1.97395 0.00000 -0.00004 0.00005 0.00001 1.97397 A50 1.96990 0.00003 -0.00005 -0.00001 -0.00006 1.96984 A51 1.89686 0.00000 0.00006 -0.00005 0.00001 1.89686 A52 1.82067 0.00000 0.00002 -0.00003 -0.00001 1.82066 A53 1.90593 -0.00003 -0.00002 0.00004 0.00003 1.90596 A54 1.93918 0.00000 -0.00007 0.00006 -0.00001 1.93917 A55 1.86276 0.00000 0.00005 -0.00002 0.00003 1.86279 A56 1.95435 0.00000 0.00001 0.00002 0.00003 1.95439 A57 1.88295 0.00000 -0.00002 -0.00004 -0.00005 1.88290 A58 1.87646 0.00001 -0.00001 -0.00002 -0.00003 1.87643 A59 1.94766 0.00000 0.00004 -0.00001 0.00003 1.94769 A60 1.94497 -0.00001 0.00001 0.00002 0.00004 1.94500 A61 1.83495 0.00000 0.00008 -0.00004 0.00004 1.83498 A62 1.98560 0.00000 -0.00003 0.00001 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-0.00167 2.78136 D252 -1.42412 -0.00001 -0.00085 -0.00086 -0.00172 -1.42583 D253 0.71667 -0.00001 -0.00085 -0.00088 -0.00173 0.71494 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003813 0.001800 NO RMS Displacement 0.000811 0.001200 YES Predicted change in Energy=-2.604777D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:11:19 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.403339 1.159734 0.873177 2 6 0 -5.480477 -0.734368 -0.259915 3 6 0 -6.507816 -0.495448 -1.366131 4 6 0 -7.845720 -0.136028 -0.686074 5 6 0 -7.631378 0.882653 0.407885 6 1 0 -6.665207 -1.408318 -1.946114 7 1 0 -8.499201 0.289402 -1.460901 8 1 0 -8.480335 1.416730 0.820170 9 1 0 -5.891513 -1.435627 0.474632 10 8 0 -5.268052 0.535407 0.423811 11 8 0 -4.195099 -1.135288 -0.594526 12 8 0 -6.082025 0.519052 -2.262340 13 1 0 -5.663697 1.225860 -1.740494 14 8 0 -8.371700 -1.366515 -0.190175 15 1 0 -9.221104 -1.194937 0.246711 16 6 0 -6.060401 2.222367 1.865960 17 8 0 -7.135814 2.778185 2.417795 18 8 0 -4.908467 2.543690 2.117069 19 6 0 -6.891624 3.836494 3.373421 20 1 0 -7.878740 4.150850 3.708262 21 1 0 -6.299970 3.457018 4.209126 22 1 0 -6.362877 4.662081 2.892098 23 6 0 -2.601390 -0.466415 -2.270854 24 6 0 -1.394578 -1.574476 -0.495660 25 6 0 -1.641036 -2.812724 -1.379509 26 6 0 -3.115421 -2.854550 -1.889790 27 6 0 -3.743734 -1.445486 -1.914998 28 1 0 -2.055765 -0.862864 -3.132924 29 1 0 -1.479160 -3.694469 -0.741624 30 1 0 -3.049388 -3.203562 -2.929480 31 1 0 -4.551429 -1.391821 -2.644605 32 1 0 -2.001769 -1.674218 0.411011 33 8 0 -1.735408 -0.349606 -1.141155 34 8 0 -0.056099 -1.494563 -0.016066 35 8 0 -0.797534 -2.829353 -2.514089 36 1 0 0.111149 -3.055085 -2.214002 37 8 0 -3.963830 -3.675933 -1.113204 38 1 0 -3.770312 -4.601510 -1.329576 39 6 0 -3.118499 0.920494 -2.623398 40 8 0 -3.358677 0.991073 -3.926732 41 8 0 -3.320057 1.822250 -1.825355 42 6 0 1.702414 0.028112 0.483317 43 6 0 3.760899 -1.164125 0.096218 44 6 0 3.332832 -1.067713 -1.380782 45 6 0 1.870789 -1.487793 -1.565023 46 6 0 0.913997 -0.648155 -0.657786 47 1 0 2.179082 0.929163 0.084308 48 1 0 3.978064 -1.745532 -1.952539 49 1 0 1.609221 -1.326039 -2.613533 50 1 0 0.410486 0.119505 -1.239710 51 1 0 4.067952 -2.180925 0.344366 52 8 0 2.685945 -0.863320 1.003225 53 8 0 4.823611 -0.266754 0.281728 54 8 0 3.426434 0.264484 -1.865249 55 1 0 4.307784 0.585375 -1.606134 56 8 0 1.722684 -2.890859 -1.324914 57 1 0 1.421732 -2.993158 -0.405371 58 6 0 0.698714 0.509040 1.537580 59 8 0 0.608881 0.044398 2.776314 60 8 0 -0.078835 1.387525 1.190219 61 6 0 1.316670 -1.090951 3.339248 62 1 0 1.210755 -1.963745 2.695886 63 1 0 2.368387 -0.853842 3.496255 64 1 0 0.820309 -1.260237 4.295055 65 6 0 7.211532 -0.580506 0.515513 66 6 0 7.528023 1.721444 1.044474 67 6 0 6.211885 1.799632 1.839421 68 6 0 5.817981 0.404248 2.371385 69 6 0 5.855378 -0.620696 1.225327 70 1 0 7.983481 -0.864133 1.248500 71 1 0 5.429057 2.139085 1.153931 72 1 0 6.543316 0.101151 3.135499 73 1 0 5.666380 -1.625041 1.616767 74 1 0 7.710471 2.660511 0.512965 75 8 0 7.478699 0.732972 0.020278 76 8 0 8.548891 1.459083 1.985363 77 1 0 9.405000 1.704120 1.600952 78 8 0 6.304556 2.778003 2.848738 79 1 0 7.103507 2.572821 3.363898 80 8 0 4.554374 0.402462 3.005795 81 1 0 3.888155 0.390715 2.296871 82 6 0 7.271510 -1.579742 -0.649906 83 8 0 8.336185 -1.584296 -1.463689 84 8 0 6.390659 -2.393955 -0.826347 85 6 0 9.505632 -0.770883 -1.265999 86 1 0 10.291240 -1.264233 -1.839621 87 1 0 9.336241 0.238183 -1.643754 88 1 0 9.797295 -0.729777 -0.212748 89 6 0 -3.998081 2.191104 -4.421634 90 1 0 -5.042306 2.198502 -4.101447 91 1 0 -3.477756 3.076608 -4.052817 92 1 0 -3.932530 2.123135 -5.506319 93 19 0 -2.671179 1.625005 0.799471 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1040265 0.0228229 0.0207204 Leave Link 202 at Thu Oct 23 08:11:19 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8761.0451019746 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:11:19 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 771 773 775 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:11:22 2014, MaxMem= 1048576000 cpu: 22.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:11:22 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.000019 -0.000028 -0.000032 Rot= 1.000000 -0.000006 -0.000001 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 08:11:24 2014, MaxMem= 1048576000 cpu: 17.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09405111749 DIIS: error= 3.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09405111749 IErMin= 1 ErrMin= 3.16D-05 ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 2.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=1.85D-04 OVMax= 2.68D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.81D-06 CP: 1.00D+00 E= -3496.09405474214 Delta-E= -0.000003624651 Rises=F Damp=F DIIS: error= 4.97D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09405474214 IErMin= 2 ErrMin= 4.97D-06 ErrMax= 4.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-08 BMatP= 2.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-01 0.105D+01 Coeff: -0.480D-01 0.105D+01 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=6.76D-07 MaxDP=3.80D-05 DE=-3.62D-06 OVMax= 1.12D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.57D-07 CP: 1.00D+00 1.06D+00 E= -3496.09405471152 Delta-E= 0.000000030625 Rises=F Damp=F DIIS: error= 5.81D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09405474214 IErMin= 2 ErrMin= 4.97D-06 ErrMax= 5.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 5.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-01 0.665D+00 0.385D+00 Coeff: -0.495D-01 0.665D+00 0.385D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=4.04D-07 MaxDP=3.31D-05 DE= 3.06D-08 OVMax= 9.03D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 1.08D+00 4.48D-01 E= -3496.09405480287 Delta-E= -0.000000091359 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09405480287 IErMin= 4 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-09 BMatP= 5.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-01 0.239D+00 0.198D+00 0.583D+00 Coeff: -0.195D-01 0.239D+00 0.198D+00 0.583D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=9.50D-08 MaxDP=1.09D-05 DE=-9.14D-08 OVMax= 2.56D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.65D-08 CP: 1.00D+00 1.08D+00 4.65D-01 6.75D-01 E= -3496.09405480569 Delta-E= -0.000000002816 Rises=F Damp=F DIIS: error= 7.15D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09405480569 IErMin= 5 ErrMin= 7.15D-07 ErrMax= 7.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 4.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-02 0.662D-01 0.781D-01 0.394D+00 0.467D+00 Coeff: -0.597D-02 0.662D-01 0.781D-01 0.394D+00 0.467D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=4.02D-08 MaxDP=4.96D-06 DE=-2.82D-09 OVMax= 9.73D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 1.00D+00 1.08D+00 4.76D-01 7.77D-01 6.07D-01 E= -3496.09405480583 Delta-E= -0.000000000144 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09405480583 IErMin= 6 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-11 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.983D-03 0.798D-02 0.189D-01 0.137D+00 0.222D+00 0.615D+00 Coeff: -0.983D-03 0.798D-02 0.189D-01 0.137D+00 0.222D+00 0.615D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=9.69D-09 MaxDP=1.05D-06 DE=-1.44D-10 OVMax= 1.99D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.40D-09 CP: 1.00D+00 1.08D+00 4.80D-01 7.88D-01 6.31D-01 CP: 7.45D-01 E= -3496.09405480612 Delta-E= -0.000000000286 Rises=F Damp=F DIIS: error= 6.96D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09405480612 IErMin= 7 ErrMin= 6.96D-08 ErrMax= 6.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 4.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-03-0.571D-02-0.520D-03 0.238D-01 0.648D-01 0.378D+00 Coeff-Com: 0.539D+00 Coeff: 0.303D-03-0.571D-02-0.520D-03 0.238D-01 0.648D-01 0.378D+00 Coeff: 0.539D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=4.22D-09 MaxDP=4.56D-07 DE=-2.86D-10 OVMax= 8.81D-07 SCF Done: E(RB3LYP) = -3496.09405481 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0075 KE= 3.470112927886D+03 PE=-2.569560871073D+04 EE= 9.968356626063D+03 Leave Link 502 at Thu Oct 23 08:14:08 2014, MaxMem= 1048576000 cpu: 1305.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 08:14:09 2014, MaxMem= 1048576000 cpu: 4.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:14:09 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 08:15:21 2014, MaxMem= 1048576000 cpu: 575.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.73737811D+00 9.77520830D-01 3.20426381D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025583 0.000021308 0.000002712 2 6 -0.000012966 0.000003898 0.000008451 3 6 0.000027413 0.000034924 -0.000034557 4 6 -0.000009301 0.000032270 0.000002599 5 6 0.000001592 -0.000027216 -0.000007869 6 1 -0.000010432 -0.000001390 0.000003512 7 1 0.000002863 0.000002207 -0.000001912 8 1 -0.000003783 -0.000006109 0.000001785 9 1 -0.000004966 0.000003218 0.000000142 10 8 0.000002144 -0.000027241 -0.000010074 11 8 -0.000001254 0.000026402 -0.000004054 12 8 -0.000015324 -0.000025657 0.000026322 13 1 0.000003943 -0.000001982 -0.000006633 14 8 -0.000005705 -0.000019525 0.000012489 15 1 -0.000004519 0.000001236 -0.000001843 16 6 -0.000028294 0.000027512 -0.000048222 17 8 0.000030150 -0.000029638 0.000052868 18 8 0.000012953 0.000001344 -0.000028921 19 6 -0.000003582 0.000008894 -0.000019619 20 1 -0.000000153 0.000002454 -0.000002629 21 1 0.000000169 0.000002193 -0.000000486 22 1 0.000001357 0.000002521 -0.000002021 23 6 0.000060440 0.000044887 -0.000007175 24 6 0.000047968 -0.000016021 -0.000008573 25 6 0.000034864 0.000016167 -0.000014810 26 6 -0.000019179 0.000010910 -0.000008984 27 6 -0.000024963 -0.000028500 0.000034993 28 1 -0.000002047 -0.000003623 0.000002672 29 1 -0.000001071 -0.000000426 0.000002863 30 1 0.000008588 -0.000006252 0.000004520 31 1 -0.000004294 -0.000000614 -0.000001753 32 1 -0.000010901 -0.000001388 -0.000010455 33 8 -0.000015614 0.000002453 0.000005108 34 8 -0.000026078 -0.000002069 0.000039956 35 8 -0.000025613 -0.000000127 -0.000001501 36 1 0.000000130 -0.000002721 0.000027862 37 8 -0.000000267 -0.000004127 -0.000002473 38 1 -0.000000172 -0.000001087 0.000001791 39 6 -0.000064512 -0.000026441 0.000000664 40 8 0.000017368 -0.000007216 -0.000008140 41 8 0.000031226 0.000012741 -0.000000789 42 6 -0.000026594 -0.000006004 -0.000014815 43 6 0.000018964 0.000006067 -0.000004783 44 6 0.000003329 0.000008135 0.000000757 45 6 -0.000006656 -0.000027914 -0.000002158 46 6 0.000010494 -0.000003847 -0.000028563 47 1 0.000002331 -0.000005446 0.000003575 48 1 0.000003198 0.000000537 0.000001780 49 1 -0.000005331 0.000005107 0.000001399 50 1 -0.000005847 -0.000004686 0.000006799 51 1 0.000000270 -0.000008889 -0.000004106 52 8 0.000001299 0.000017174 0.000001293 53 8 -0.000001898 -0.000001435 -0.000013862 54 8 0.000010069 -0.000005252 0.000009321 55 1 0.000001329 -0.000002171 -0.000006579 56 8 0.000016813 0.000020364 0.000005535 57 1 -0.000012077 -0.000008413 -0.000003914 58 6 0.000043683 0.000027279 0.000024178 59 8 -0.000010614 -0.000009201 0.000001720 60 8 -0.000016569 -0.000007037 -0.000017681 61 6 -0.000006479 0.000004684 0.000006428 62 1 0.000001049 -0.000000579 0.000004153 63 1 -0.000000200 -0.000003156 0.000000223 64 1 -0.000000978 0.000004601 0.000001322 65 6 -0.000001349 -0.000005106 0.000002048 66 6 0.000000140 -0.000012288 0.000013748 67 6 -0.000000851 0.000006668 -0.000013102 68 6 0.000008463 0.000005309 0.000014680 69 6 -0.000006067 -0.000010444 -0.000009972 70 1 -0.000005888 0.000004652 0.000004485 71 1 -0.000000587 0.000001059 -0.000003534 72 1 0.000001542 0.000002689 -0.000002345 73 1 -0.000002831 -0.000000718 0.000001000 74 1 0.000000937 0.000000020 -0.000001606 75 8 0.000003826 -0.000011218 -0.000019926 76 8 -0.000000779 0.000012065 0.000001272 77 1 0.000000979 0.000000942 -0.000001728 78 8 0.000006865 -0.000000193 0.000000765 79 1 -0.000001053 0.000001013 0.000003218 80 8 0.000002381 -0.000000336 -0.000002830 81 1 0.000000752 -0.000001490 0.000001450 82 6 -0.000012842 -0.000006559 0.000012052 83 8 0.000008727 0.000023758 -0.000013514 84 8 -0.000003176 -0.000004262 0.000006863 85 6 -0.000005916 -0.000015465 0.000011976 86 1 0.000002900 -0.000001080 0.000002776 87 1 -0.000001815 0.000002307 -0.000005528 88 1 -0.000001831 0.000004368 0.000000054 89 6 -0.000007046 0.000002246 0.000005722 90 1 0.000003292 0.000000484 -0.000001470 91 1 0.000000049 -0.000001578 -0.000000999 92 1 0.000001803 -0.000003928 -0.000002778 93 19 -0.000023970 -0.000010999 0.000027382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064512 RMS 0.000014602 Leave Link 716 at Thu Oct 23 08:15:21 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000071884 RMS 0.000009025 Search for a local minimum. Step number 68 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .90254D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 DE= -3.62D-07 DEPred=-2.60D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 7.94D-03 DXMaxT set to 4.28D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 1 1 -1 1 0 1 0 0 0 1 1 ITU= 0 1 -1 1 0 1 0 1 1 0 -1 1 1 1 1 1 -1 0 0 0 ITU= -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00100 0.00171 0.00284 0.00304 0.00378 Eigenvalues --- 0.00454 0.00523 0.00574 0.00593 0.00627 Eigenvalues --- 0.00636 0.00772 0.00774 0.00933 0.01005 Eigenvalues --- 0.01187 0.01279 0.01335 0.01372 0.01431 Eigenvalues --- 0.01467 0.01509 0.01548 0.01565 0.01609 Eigenvalues --- 0.01614 0.01665 0.01684 0.01737 0.01766 Eigenvalues --- 0.01863 0.01973 0.02055 0.02086 0.02156 Eigenvalues --- 0.02233 0.02294 0.02413 0.02489 0.02568 Eigenvalues --- 0.02886 0.02990 0.03052 0.03283 0.03395 Eigenvalues --- 0.03559 0.03685 0.03745 0.04136 0.04338 Eigenvalues --- 0.04397 0.04523 0.04580 0.04635 0.04665 Eigenvalues --- 0.04763 0.04847 0.04854 0.04952 0.05000 Eigenvalues --- 0.05080 0.05155 0.05307 0.05355 0.05381 Eigenvalues --- 0.05407 0.05468 0.05540 0.05593 0.05672 Eigenvalues --- 0.05681 0.05866 0.06003 0.06090 0.06216 Eigenvalues --- 0.06417 0.06569 0.06614 0.06711 0.06776 Eigenvalues --- 0.06806 0.06909 0.07037 0.07088 0.07124 Eigenvalues --- 0.07218 0.07342 0.07424 0.07543 0.07678 Eigenvalues --- 0.07832 0.07874 0.07957 0.08333 0.08733 Eigenvalues --- 0.09002 0.09182 0.09320 0.09459 0.10195 Eigenvalues --- 0.10274 0.10301 0.10321 0.10345 0.10516 Eigenvalues --- 0.10631 0.10769 0.10819 0.10860 0.10966 Eigenvalues --- 0.11278 0.12031 0.12160 0.12710 0.13179 Eigenvalues --- 0.13772 0.14822 0.14989 0.15310 0.15631 Eigenvalues --- 0.15829 0.15907 0.15950 0.15960 0.15982 Eigenvalues --- 0.15989 0.15996 0.15999 0.16001 0.16005 Eigenvalues --- 0.16012 0.16018 0.16026 0.16044 0.16050 Eigenvalues --- 0.16066 0.16070 0.16123 0.16198 0.16288 Eigenvalues --- 0.16503 0.17063 0.17277 0.17673 0.18054 Eigenvalues --- 0.18274 0.18565 0.18887 0.19392 0.19612 Eigenvalues --- 0.19856 0.20197 0.20328 0.20612 0.21025 Eigenvalues --- 0.21582 0.21829 0.22348 0.22502 0.23129 Eigenvalues --- 0.23652 0.24085 0.24547 0.24894 0.24962 Eigenvalues --- 0.25127 0.25315 0.25453 0.25529 0.25691 Eigenvalues --- 0.25905 0.26111 0.26320 0.26378 0.26548 Eigenvalues --- 0.26788 0.26914 0.27099 0.27450 0.27884 Eigenvalues --- 0.28391 0.28602 0.29103 0.29356 0.29782 Eigenvalues --- 0.30343 0.30621 0.31250 0.31305 0.31384 Eigenvalues --- 0.31467 0.31535 0.31660 0.31673 0.31752 Eigenvalues --- 0.31775 0.31784 0.31840 0.31881 0.31943 Eigenvalues --- 0.31957 0.31999 0.32107 0.32184 0.32213 Eigenvalues --- 0.32567 0.33430 0.33993 0.34025 0.34053 Eigenvalues --- 0.34058 0.34151 0.34182 0.34231 0.34244 Eigenvalues --- 0.34252 0.34303 0.34366 0.34384 0.34442 Eigenvalues --- 0.34536 0.36822 0.37344 0.38040 0.38997 Eigenvalues --- 0.39465 0.39887 0.40390 0.40933 0.41827 Eigenvalues --- 0.42023 0.42384 0.42589 0.42890 0.43145 Eigenvalues --- 0.43428 0.43633 0.43919 0.44214 0.44366 Eigenvalues --- 0.44485 0.45617 0.45752 0.45896 0.46014 Eigenvalues --- 0.46414 0.46838 0.47656 0.49748 0.50218 Eigenvalues --- 0.51225 0.52484 0.53578 0.54260 0.55288 Eigenvalues --- 0.55598 0.56446 0.57512 0.57663 0.57738 Eigenvalues --- 0.58057 0.58132 0.58243 0.58314 0.62815 Eigenvalues --- 0.70911 0.73428 0.78073 0.94299 0.96340 Eigenvalues --- 0.97580 1.12105 2.78510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-7.81084684D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.26D-06 SmlDif= 1.00D-05 RMS Error= 0.2586558740D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.53052 -0.34649 -0.32161 0.06131 0.07627 Iteration 1 RMS(Cart)= 0.00047008 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000017 ITry= 1 IFail=0 DXMaxC= 2.85D-03 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53628 0.00001 0.00000 0.00001 0.00001 2.53629 R2 2.59147 -0.00001 -0.00004 0.00000 -0.00004 2.59143 R3 2.82349 -0.00001 0.00001 -0.00002 -0.00001 2.82348 R4 7.10872 -0.00001 -0.00021 -0.00056 -0.00077 7.10795 R5 2.88839 0.00001 -0.00002 0.00001 -0.00001 2.88838 R6 2.07033 0.00000 0.00001 0.00000 0.00001 2.07034 R7 2.75468 -0.00004 -0.00010 0.00004 -0.00006 2.75462 R8 2.62182 0.00001 0.00007 -0.00007 0.00000 2.62182 R9 2.91634 0.00001 0.00002 0.00001 0.00003 2.91637 R10 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R11 2.68161 -0.00004 0.00005 -0.00004 0.00002 2.68163 R12 2.85367 -0.00001 0.00003 -0.00001 0.00001 2.85369 R13 2.07731 0.00000 -0.00001 0.00000 -0.00001 2.07730 R14 2.69687 0.00002 0.00002 0.00001 0.00003 2.69690 R15 2.04924 0.00000 -0.00001 0.00000 -0.00001 2.04923 R16 2.70145 -0.00001 0.00008 -0.00001 0.00007 2.70152 R17 1.83887 0.00000 0.00001 0.00000 0.00001 1.83888 R18 1.83391 0.00000 0.00000 0.00000 0.00000 1.83390 R19 2.51409 -0.00002 0.00003 -0.00002 0.00001 2.51410 R20 2.30922 -0.00001 -0.00004 0.00000 -0.00004 2.30919 R21 6.80854 0.00000 0.00021 -0.00098 -0.00077 6.80777 R22 2.73382 -0.00001 -0.00002 0.00000 -0.00003 2.73379 R23 5.20465 -0.00002 0.00051 -0.00128 -0.00077 5.20388 R24 2.05740 0.00000 0.00000 0.00000 0.00000 2.05741 R25 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R26 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R27 2.92155 0.00005 0.00007 0.00007 0.00014 2.92169 R28 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 R29 2.69893 0.00000 -0.00011 0.00001 -0.00010 2.69883 R30 2.87537 0.00000 0.00000 -0.00001 -0.00001 2.87536 R31 2.91238 -0.00002 -0.00002 0.00001 -0.00001 2.91237 R32 2.07068 0.00000 0.00001 -0.00001 0.00000 2.07069 R33 2.69452 0.00001 -0.00002 0.00000 -0.00002 2.69450 R34 2.69107 -0.00001 0.00000 0.00002 0.00002 2.69109 R35 2.94939 0.00002 0.00005 0.00003 0.00008 2.94947 R36 2.07920 0.00000 0.00002 0.00000 0.00002 2.07921 R37 2.67184 -0.00003 -0.00006 0.00000 -0.00007 2.67177 R38 2.91586 0.00000 -0.00004 -0.00001 -0.00006 2.91581 R39 2.07623 0.00000 0.00001 0.00000 0.00001 2.07624 R40 2.67084 0.00000 0.00002 -0.00002 0.00000 2.67085 R41 2.05935 0.00000 -0.00002 0.00001 -0.00001 2.05934 R42 2.71838 0.00002 0.00008 0.00000 0.00008 2.71846 R43 1.85801 0.00001 -0.00001 0.00000 -0.00001 1.85800 R44 1.83309 0.00000 0.00000 0.00000 0.00000 1.83309 R45 2.50796 0.00000 0.00001 0.00001 0.00002 2.50799 R46 2.30722 0.00000 -0.00001 0.00000 -0.00001 2.30721 R47 2.73445 0.00000 0.00002 0.00000 0.00002 2.73448 R48 2.91597 0.00000 -0.00003 -0.00001 -0.00004 2.91593 R49 2.06864 0.00000 0.00002 0.00000 0.00002 2.06866 R50 2.69396 0.00000 -0.00010 0.00002 -0.00008 2.69388 R51 2.89700 0.00001 0.00006 -0.00002 0.00004 2.89704 R52 2.91169 -0.00001 -0.00003 -0.00004 -0.00007 2.91162 R53 2.06122 0.00001 0.00001 0.00002 0.00002 2.06125 R54 2.71797 0.00002 0.00014 0.00002 0.00015 2.71812 R55 2.65171 -0.00001 -0.00010 -0.00004 -0.00013 2.65158 R56 2.89565 0.00001 -0.00001 0.00002 0.00000 2.89565 R57 2.07239 0.00000 0.00000 0.00000 0.00001 2.07240 R58 2.68462 -0.00001 0.00003 -0.00001 0.00002 2.68464 R59 2.95398 0.00001 -0.00011 0.00001 -0.00009 2.95388 R60 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R61 2.70448 -0.00001 0.00005 -0.00003 0.00002 2.70450 R62 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 R63 2.72553 0.00000 0.00009 0.00000 0.00009 2.72562 R64 1.83886 0.00000 0.00001 0.00000 0.00000 1.83886 R65 1.83858 0.00000 0.00000 0.00000 -0.00001 1.83857 R66 2.50588 0.00002 -0.00001 0.00001 -0.00001 2.50588 R67 2.31210 0.00001 0.00001 -0.00001 0.00000 2.31210 R68 2.74295 0.00000 -0.00010 0.00000 -0.00010 2.74285 R69 2.05876 0.00000 0.00001 0.00000 0.00001 2.05877 R70 2.05883 0.00000 0.00001 0.00000 0.00001 2.05884 R71 2.06023 0.00000 0.00001 0.00000 0.00000 2.06024 R72 2.89357 -0.00001 -0.00002 -0.00003 -0.00005 2.89352 R73 2.08180 0.00000 0.00001 -0.00001 0.00001 2.08181 R74 2.70030 0.00000 -0.00003 0.00000 -0.00003 2.70027 R75 2.90322 -0.00002 0.00002 -0.00001 0.00000 2.90322 R76 2.90936 -0.00001 -0.00001 -0.00001 -0.00002 2.90934 R77 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 R78 2.69144 0.00001 -0.00001 0.00002 0.00001 2.69145 R79 2.66999 0.00000 0.00002 0.00001 0.00003 2.67002 R80 2.91854 0.00000 0.00001 0.00001 0.00003 2.91856 R81 2.06832 0.00000 0.00000 0.00000 0.00001 2.06833 R82 2.66211 0.00000 0.00001 0.00001 0.00002 2.66213 R83 2.90634 0.00001 -0.00002 0.00000 -0.00002 2.90632 R84 2.07169 0.00000 0.00000 0.00000 0.00001 2.07169 R85 2.67193 0.00000 -0.00004 0.00000 -0.00005 2.67188 R86 2.06807 0.00000 -0.00001 0.00000 0.00000 2.06806 R87 1.83288 0.00000 0.00000 0.00000 0.00000 1.83287 R88 1.83781 0.00000 0.00000 0.00000 0.00000 1.83781 R89 1.83854 0.00000 0.00000 0.00000 0.00000 1.83854 R90 2.53237 0.00001 0.00001 0.00000 0.00001 2.53238 R91 2.29115 0.00000 -0.00001 0.00000 -0.00001 2.29114 R92 2.71774 -0.00001 0.00003 -0.00001 0.00002 2.71776 R93 2.06112 0.00000 0.00000 0.00000 0.00001 2.06113 R94 2.06111 0.00001 0.00000 0.00001 0.00001 2.06112 R95 2.06672 0.00000 -0.00002 -0.00001 -0.00003 2.06669 R96 2.06403 0.00000 -0.00001 0.00000 -0.00001 2.06402 R97 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R98 2.05751 0.00000 0.00001 0.00000 0.00001 2.05752 A1 2.15303 0.00000 0.00005 -0.00003 0.00002 2.15305 A2 2.19838 0.00000 -0.00002 -0.00001 -0.00003 2.19835 A3 2.75586 0.00000 -0.00007 0.00023 0.00016 2.75602 A4 1.92997 -0.00001 -0.00002 0.00004 0.00001 1.92999 A5 0.68967 -0.00001 -0.00016 0.00014 -0.00002 0.68965 A6 1.91042 -0.00001 -0.00008 0.00002 -0.00006 1.91036 A7 1.87680 0.00001 0.00005 -0.00010 -0.00004 1.87676 A8 2.08671 0.00002 0.00003 0.00004 0.00007 2.08678 A9 1.87314 0.00000 0.00004 -0.00002 0.00002 1.87316 A10 1.90109 0.00000 0.00007 -0.00007 0.00000 1.90109 A11 1.80270 -0.00003 -0.00010 0.00011 0.00001 1.80271 A12 1.87567 0.00000 -0.00001 -0.00004 -0.00005 1.87563 A13 1.92869 0.00000 -0.00002 0.00004 0.00002 1.92870 A14 1.94675 0.00000 0.00009 -0.00002 0.00007 1.94682 A15 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A16 1.95188 0.00000 -0.00006 0.00000 -0.00007 1.95181 A17 1.88094 0.00000 0.00001 0.00002 0.00003 1.88097 A18 1.93188 -0.00001 -0.00001 0.00001 0.00000 1.93188 A19 1.87014 0.00000 0.00003 -0.00001 0.00002 1.87016 A20 1.84609 0.00001 -0.00002 0.00000 -0.00002 1.84608 A21 1.91126 0.00000 0.00000 0.00002 0.00002 1.91129 A22 1.96299 0.00000 0.00001 -0.00004 -0.00003 1.96296 A23 1.93855 0.00000 -0.00001 0.00001 0.00000 1.93855 A24 2.11798 0.00000 -0.00007 0.00002 -0.00005 2.11793 A25 2.07469 0.00000 0.00000 0.00001 0.00001 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-1.19633 D163 3.04045 0.00000 -0.00006 0.00004 -0.00002 3.04043 D164 -1.14974 0.00000 0.00000 -0.00001 0.00000 -1.14974 D165 0.86855 0.00000 -0.00002 0.00002 0.00000 0.86855 D166 -1.14643 0.00000 -0.00009 0.00008 -0.00001 -1.14644 D167 0.94656 0.00000 -0.00003 0.00003 0.00001 0.94657 D168 2.96485 0.00000 -0.00005 0.00006 0.00001 2.96486 D169 0.85186 0.00000 -0.00018 0.00011 -0.00007 0.85179 D170 2.97104 0.00000 -0.00013 0.00010 -0.00003 2.97101 D171 -1.23940 0.00001 -0.00013 0.00013 0.00000 -1.23940 D172 -2.36574 -0.00001 -0.00005 0.00004 -0.00001 -2.36575 D173 -0.32306 0.00000 0.00006 0.00006 0.00012 -0.32294 D174 1.78316 0.00000 0.00005 0.00002 0.00007 1.78323 D175 1.84175 -0.00001 -0.00012 0.00009 -0.00003 1.84172 D176 -2.39876 0.00001 -0.00001 0.00011 0.00010 -2.39866 D177 -0.29253 0.00000 -0.00002 0.00007 0.00005 -0.29248 D178 -0.20502 -0.00001 -0.00014 0.00008 -0.00006 -0.20508 D179 1.83766 0.00001 -0.00003 0.00010 0.00007 1.83773 D180 -2.33930 0.00000 -0.00004 0.00006 0.00002 -2.33928 D181 1.69194 0.00001 0.00054 -0.00001 0.00054 1.69248 D182 -0.48064 0.00000 0.00057 -0.00003 0.00055 -0.48009 D183 -2.55868 0.00001 0.00054 -0.00001 0.00054 -2.55814 D184 2.17437 0.00000 0.00043 0.00014 0.00056 2.17493 D185 -2.01635 -0.00001 0.00044 0.00013 0.00057 -2.01577 D186 0.07223 0.00000 0.00050 0.00017 0.00067 0.07290 D187 -0.12982 0.00000 -0.00005 -0.00011 -0.00016 -0.12999 D188 3.00502 -0.00002 0.00003 -0.00021 -0.00017 3.00485 D189 -0.88053 0.00000 -0.00004 0.00017 0.00013 -0.88040 D190 1.26821 0.00000 -0.00004 0.00017 0.00013 1.26833 D191 -2.94748 0.00000 -0.00002 0.00017 0.00015 -2.94733 D192 -3.13075 0.00000 0.00004 -0.00001 0.00003 -3.13072 D193 1.08834 0.00000 0.00005 -0.00004 0.00001 1.08835 D194 -1.03331 0.00000 -0.00006 -0.00004 -0.00010 -1.03341 D195 1.06151 0.00000 0.00002 -0.00004 -0.00002 1.06148 D196 -1.00260 0.00000 0.00003 -0.00007 -0.00004 -1.00264 D197 -3.12425 0.00000 -0.00008 -0.00007 -0.00015 -3.12440 D198 -1.06202 0.00001 0.00001 0.00003 0.00004 -1.06198 D199 -3.12612 0.00000 0.00002 -0.00001 0.00001 -3.12611 D200 1.03542 0.00000 -0.00009 0.00000 -0.00009 1.03532 D201 1.05689 0.00000 -0.00009 -0.00001 -0.00010 1.05679 D202 -1.01434 0.00000 -0.00009 -0.00003 -0.00012 -1.01447 D203 -3.07683 0.00000 -0.00011 -0.00009 -0.00020 -3.07704 D204 3.02643 0.00000 -0.00026 -0.00050 -0.00076 3.02567 D205 -0.15358 0.00000 -0.00011 -0.00048 -0.00059 -0.15417 D206 -1.19084 0.00000 -0.00032 -0.00047 -0.00079 -1.19164 D207 1.91233 0.00000 -0.00017 -0.00046 -0.00063 1.91170 D208 0.88901 -0.00001 -0.00029 -0.00042 -0.00072 0.88830 D209 -2.29100 -0.00001 -0.00015 -0.00040 -0.00055 -2.29155 D210 2.95702 0.00000 0.00005 -0.00019 -0.00015 2.95687 D211 0.89645 0.00000 0.00005 -0.00023 -0.00018 0.89627 D212 -1.12193 0.00000 0.00005 -0.00025 -0.00020 -1.12212 D213 0.92796 0.00000 0.00002 -0.00016 -0.00014 0.92782 D214 -1.13262 0.00000 0.00003 -0.00019 -0.00017 -1.13278 D215 3.13220 0.00000 0.00003 -0.00022 -0.00019 3.13201 D216 -1.21611 -0.00001 0.00006 -0.00031 -0.00025 -1.21636 D217 3.00650 -0.00001 0.00007 -0.00035 -0.00028 3.00622 D218 0.98813 -0.00001 0.00007 -0.00037 -0.00030 0.98783 D219 -1.02581 0.00000 0.00007 0.00010 0.00017 -1.02564 D220 -3.11579 0.00000 0.00005 0.00015 0.00020 -3.11560 D221 1.06229 0.00000 0.00006 0.00021 0.00027 1.06255 D222 -2.79933 0.00000 0.00014 0.00003 0.00017 -2.79917 D223 -0.69794 0.00000 0.00015 -0.00006 0.00009 -0.69785 D224 1.33848 0.00000 0.00014 -0.00009 0.00005 1.33852 D225 -0.88488 0.00000 -0.00002 0.00007 0.00005 -0.88484 D226 1.18704 0.00000 -0.00006 0.00006 -0.00001 1.18703 D227 -3.04853 0.00000 -0.00003 0.00006 0.00003 -3.04850 D228 1.16943 0.00000 -0.00002 0.00008 0.00007 1.16949 D229 -3.04184 0.00000 -0.00006 0.00007 0.00001 -3.04182 D230 -0.99422 0.00000 -0.00003 0.00008 0.00005 -0.99417 D231 -3.05956 0.00000 -0.00003 0.00013 0.00010 -3.05946 D232 -0.98764 0.00000 -0.00007 0.00011 0.00004 -0.98759 D233 1.05998 0.00000 -0.00004 0.00012 0.00008 1.06006 D234 -0.92583 0.00000 0.00011 -0.00006 0.00005 -0.92578 D235 1.24943 0.00000 0.00013 -0.00010 0.00003 1.24946 D236 -2.95948 0.00000 0.00011 -0.00006 0.00005 -2.95943 D237 -1.14650 0.00001 0.00002 0.00008 0.00011 -1.14639 D238 0.92870 0.00000 -0.00001 0.00006 0.00005 0.92875 D239 3.05161 0.00000 0.00005 0.00005 0.00010 3.05170 D240 3.06342 0.00001 0.00006 0.00009 0.00015 3.06357 D241 -1.14457 0.00000 0.00003 0.00006 0.00009 -1.14447 D242 0.97833 0.00000 0.00009 0.00005 0.00014 0.97848 D243 1.03484 0.00001 0.00003 0.00010 0.00013 1.03497 D244 3.11004 0.00000 -0.00001 0.00007 0.00007 3.11011 D245 -1.05024 0.00000 0.00005 0.00006 0.00011 -1.05013 D246 1.37205 0.00000 -0.00007 0.00001 -0.00006 1.37199 D247 -0.78213 0.00000 -0.00004 -0.00001 -0.00005 -0.78218 D248 -2.83702 0.00000 -0.00005 0.00001 -0.00005 -2.83707 D249 0.08709 0.00000 0.00055 0.00028 0.00083 0.08792 D250 -3.01691 -0.00001 0.00041 0.00026 0.00067 -3.01624 D251 2.78136 0.00000 -0.00096 -0.00071 -0.00167 2.77970 D252 -1.42583 -0.00001 -0.00099 -0.00073 -0.00172 -1.42755 D253 0.71494 -0.00001 -0.00099 -0.00075 -0.00174 0.71320 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002852 0.001800 NO RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-1.745278D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:15:22 2014, MaxMem= 1048576000 cpu: 4.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.403152 1.159972 0.872978 2 6 0 -5.480516 -0.734255 -0.259985 3 6 0 -6.507730 -0.495204 -1.366281 4 6 0 -7.845635 -0.135645 -0.686262 5 6 0 -7.631232 0.883037 0.407694 6 1 0 -6.665203 -1.408048 -1.946288 7 1 0 -8.499083 0.289793 -1.461104 8 1 0 -8.480119 1.417245 0.819945 9 1 0 -5.891802 -1.435381 0.474556 10 8 0 -5.267948 0.535519 0.423634 11 8 0 -4.195171 -1.135463 -0.594385 12 8 0 -6.081872 0.519320 -2.262446 13 1 0 -5.663214 1.225930 -1.740589 14 8 0 -8.371701 -1.366092 -0.190307 15 1 0 -9.221431 -1.194535 0.245947 16 6 0 -6.060124 2.222568 1.865762 17 8 0 -7.135499 2.777652 2.418422 18 8 0 -4.908233 2.544438 2.116278 19 6 0 -6.891298 3.836217 3.373740 20 1 0 -7.878374 4.150000 3.709245 21 1 0 -6.298822 3.457224 4.209082 22 1 0 -6.363410 4.662089 2.891958 23 6 0 -2.601125 -0.466504 -2.270469 24 6 0 -1.394618 -1.574865 -0.495309 25 6 0 -1.641127 -2.812981 -1.379320 26 6 0 -3.115469 -2.854577 -1.889864 27 6 0 -3.743716 -1.445513 -1.914903 28 1 0 -2.055372 -0.862995 -3.132439 29 1 0 -1.479560 -3.694814 -0.741461 30 1 0 -3.049234 -3.203345 -2.929629 31 1 0 -4.551358 -1.391637 -2.644548 32 1 0 -2.001831 -1.674766 0.411334 33 8 0 -1.735487 -0.349888 -1.140555 34 8 0 -0.056133 -1.494980 -0.015693 35 8 0 -0.797505 -2.829739 -2.513764 36 1 0 0.111153 -3.055308 -2.213491 37 8 0 -3.964049 -3.676151 -1.113663 38 1 0 -3.770126 -4.601684 -1.329866 39 6 0 -3.118105 0.920430 -2.623069 40 8 0 -3.358120 0.991052 -3.926443 41 8 0 -3.319465 1.822258 -1.825066 42 6 0 1.702281 0.028082 0.483273 43 6 0 3.760903 -1.164153 0.096167 44 6 0 3.332657 -1.067949 -1.380756 45 6 0 1.870625 -1.488158 -1.564805 46 6 0 0.913871 -0.648534 -0.657598 47 1 0 2.178614 0.929202 0.083992 48 1 0 3.977891 -1.745791 -1.952489 49 1 0 1.608934 -1.326555 -2.613309 50 1 0 0.410174 0.118987 -1.239551 51 1 0 4.067690 -2.181015 0.344448 52 8 0 2.686114 -0.862857 1.003335 53 8 0 4.823771 -0.267002 0.281313 54 8 0 3.426190 0.264210 -1.865373 55 1 0 4.307546 0.585150 -1.606333 56 8 0 1.722708 -2.891221 -1.324489 57 1 0 1.421389 -2.993452 -0.405061 58 6 0 0.698609 0.509039 1.537577 59 8 0 0.608836 0.044430 2.776326 60 8 0 -0.078969 1.387500 1.190217 61 6 0 1.316493 -1.090970 3.339186 62 1 0 1.210529 -1.963755 2.695814 63 1 0 2.368245 -0.854008 3.496221 64 1 0 0.820119 -1.260292 4.294983 65 6 0 7.211624 -0.580474 0.515557 66 6 0 7.527643 1.721592 1.044363 67 6 0 6.211452 1.799580 1.839219 68 6 0 5.817707 0.404146 2.371211 69 6 0 5.855407 -0.620801 1.225183 70 1 0 7.983502 -0.864007 1.248660 71 1 0 5.428616 2.138921 1.153676 72 1 0 6.543045 0.101183 3.135380 73 1 0 5.666441 -1.625190 1.616519 74 1 0 7.709861 2.660639 0.512740 75 8 0 7.478696 0.732985 0.020273 76 8 0 8.548559 1.459748 1.985366 77 1 0 9.404591 1.705091 1.600983 78 8 0 6.303966 2.777957 2.848559 79 1 0 7.102942 2.572889 3.363726 80 8 0 4.554067 0.402168 3.005500 81 1 0 3.887862 0.390342 2.296562 82 6 0 7.271738 -1.579755 -0.649819 83 8 0 8.336077 -1.583693 -1.464054 84 8 0 6.391241 -2.394415 -0.825918 85 6 0 9.505525 -0.770256 -1.266405 86 1 0 10.291383 -1.264129 -1.839244 87 1 0 9.336377 0.238506 -1.645099 88 1 0 9.796669 -0.728268 -0.213060 89 6 0 -3.997273 2.191211 -4.421396 90 1 0 -5.041548 2.198734 -4.101394 91 1 0 -3.476846 3.076617 -4.052489 92 1 0 -3.931548 2.123273 -5.506077 93 19 0 -2.671268 1.624287 0.800002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1040273 0.0228239 0.0207213 Leave Link 202 at Thu Oct 23 08:15:22 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8761.1536659086 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:15:22 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 771 773 775 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:15:25 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:15:25 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.000031 -0.000070 0.000065 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 08:15:27 2014, MaxMem= 1048576000 cpu: 17.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09405270571 DIIS: error= 2.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09405270571 IErMin= 1 ErrMin= 2.82D-05 ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=1.54D-04 OVMax= 2.31D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.28D-06 CP: 1.00D+00 E= -3496.09405501867 Delta-E= -0.000002312969 Rises=F Damp=F DIIS: error= 4.12D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09405501867 IErMin= 2 ErrMin= 4.12D-06 ErrMax= 4.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-08 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-01 0.105D+01 Coeff: -0.540D-01 0.105D+01 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=4.94D-07 MaxDP=3.58D-05 DE=-2.31D-06 OVMax= 9.48D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.75D-07 CP: 1.00D+00 1.06D+00 E= -3496.09405500837 Delta-E= 0.000000010308 Rises=F Damp=F DIIS: error= 3.55D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09405501867 IErMin= 3 ErrMin= 3.55D-06 ErrMax= 3.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-08 BMatP= 3.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-01 0.652D+00 0.398D+00 Coeff: -0.498D-01 0.652D+00 0.398D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=3.04D-07 MaxDP=3.02D-05 DE= 1.03D-08 OVMax= 8.38D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 1.08D+00 4.40D-01 E= -3496.09405505534 Delta-E= -0.000000046975 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09405505534 IErMin= 4 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-09 BMatP= 3.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-01 0.222D+00 0.227D+00 0.570D+00 Coeff: -0.190D-01 0.222D+00 0.227D+00 0.570D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=7.94D-08 MaxDP=9.83D-06 DE=-4.70D-08 OVMax= 2.16D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.97D-08 CP: 1.00D+00 1.08D+00 4.75D-01 6.44D-01 E= -3496.09405505757 Delta-E= -0.000000002225 Rises=F Damp=F DIIS: error= 5.18D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09405505757 IErMin= 5 ErrMin= 5.18D-07 ErrMax= 5.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-10 BMatP= 3.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-02 0.685D-01 0.987D-01 0.357D+00 0.482D+00 Coeff: -0.631D-02 0.685D-01 0.987D-01 0.357D+00 0.482D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=3.63D-06 DE=-2.22D-09 OVMax= 7.21D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 1.08D+00 4.92D-01 7.33D-01 6.26D-01 E= -3496.09405505816 Delta-E= -0.000000000597 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09405505816 IErMin= 6 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-11 BMatP= 6.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.868D-02 0.251D-01 0.120D+00 0.239D+00 0.608D+00 Coeff: -0.108D-02 0.868D-02 0.251D-01 0.120D+00 0.239D+00 0.608D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=7.73D-09 MaxDP=1.07D-06 DE=-5.97D-10 OVMax= 1.94D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.87D-09 CP: 1.00D+00 1.08D+00 4.95D-01 7.44D-01 6.52D-01 CP: 7.21D-01 E= -3496.09405505844 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 7.36D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09405505844 IErMin= 7 ErrMin= 7.36D-08 ErrMax= 7.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-12 BMatP= 3.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-03-0.629D-02-0.281D-03 0.183D-01 0.760D-01 0.393D+00 Coeff-Com: 0.519D+00 Coeff: 0.342D-03-0.629D-02-0.281D-03 0.183D-01 0.760D-01 0.393D+00 Coeff: 0.519D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=3.61D-09 MaxDP=4.62D-07 DE=-2.80D-10 OVMax= 6.94D-07 SCF Done: E(RB3LYP) = -3496.09405506 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0075 KE= 3.470113348325D+03 PE=-2.569582325665D+04 EE= 9.968462187357D+03 Leave Link 502 at Thu Oct 23 08:18:10 2014, MaxMem= 1048576000 cpu: 1295.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 08:18:10 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:18:11 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 08:19:22 2014, MaxMem= 1048576000 cpu: 572.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.73847738D+00 9.77062594D-01 3.20473147D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003629 0.000029193 0.000016932 2 6 -0.000013693 -0.000000051 0.000006272 3 6 0.000012707 0.000040562 -0.000041319 4 6 -0.000010500 0.000020629 0.000007648 5 6 0.000016825 -0.000028939 -0.000014706 6 1 -0.000010203 0.000000600 0.000003859 7 1 0.000004798 0.000002172 -0.000003887 8 1 -0.000005850 -0.000008917 0.000003791 9 1 0.000000083 0.000003457 -0.000000328 10 8 0.000014757 -0.000023365 -0.000004146 11 8 -0.000005786 0.000013281 -0.000030451 12 8 -0.000001117 -0.000031976 0.000032007 13 1 -0.000000796 -0.000001265 -0.000006477 14 8 -0.000005525 -0.000012222 0.000007918 15 1 -0.000005365 0.000000866 0.000001206 16 6 -0.000067123 0.000021647 -0.000040598 17 8 0.000031179 -0.000022138 0.000036590 18 8 0.000037568 0.000000951 -0.000023815 19 6 -0.000005393 0.000014051 -0.000008923 20 1 0.000000711 0.000001775 -0.000002943 21 1 0.000000053 0.000001528 -0.000001129 22 1 0.000001647 0.000001448 -0.000003106 23 6 0.000000203 0.000022986 -0.000017600 24 6 0.000033617 -0.000019588 0.000000872 25 6 0.000003080 0.000006963 -0.000008758 26 6 -0.000019848 -0.000004760 -0.000004316 27 6 0.000004619 -0.000013494 0.000050769 28 1 -0.000000481 0.000000883 0.000002574 29 1 0.000004262 0.000002664 0.000002364 30 1 0.000007864 -0.000005293 0.000005506 31 1 -0.000001200 -0.000002142 -0.000004238 32 1 -0.000006073 -0.000001177 -0.000008378 33 8 0.000001283 0.000011678 0.000006906 34 8 -0.000018663 0.000008064 0.000026797 35 8 -0.000011300 0.000008729 -0.000004999 36 1 0.000007817 -0.000013544 0.000017608 37 8 0.000004813 0.000003782 -0.000001810 38 1 -0.000003599 -0.000002114 -0.000000059 39 6 -0.000022685 -0.000012827 -0.000012519 40 8 0.000007656 -0.000008328 0.000001793 41 8 0.000013090 0.000010312 0.000005285 42 6 -0.000029326 0.000023953 -0.000006746 43 6 -0.000008658 0.000003209 0.000006497 44 6 0.000005215 0.000020064 -0.000006941 45 6 0.000006494 -0.000037551 -0.000006352 46 6 -0.000004159 -0.000003361 -0.000016895 47 1 0.000002733 -0.000010750 0.000004936 48 1 0.000001001 -0.000002129 0.000000954 49 1 -0.000003235 0.000005356 0.000000997 50 1 -0.000000740 -0.000007775 0.000006338 51 1 0.000004637 -0.000000982 0.000001870 52 8 0.000011830 -0.000014161 -0.000010052 53 8 0.000026155 -0.000001241 0.000002777 54 8 0.000002607 -0.000013733 0.000009470 55 1 0.000000421 -0.000002740 -0.000008019 56 8 0.000012628 0.000020643 -0.000005033 57 1 -0.000010297 -0.000002624 0.000002915 58 6 0.000045387 0.000032242 0.000012164 59 8 -0.000021552 0.000004633 -0.000005153 60 8 -0.000008214 -0.000012180 -0.000013446 61 6 0.000012103 -0.000020110 0.000019054 62 1 -0.000002062 0.000001869 -0.000000055 63 1 -0.000004220 0.000000858 0.000000624 64 1 -0.000000644 0.000006274 0.000001338 65 6 0.000000590 -0.000010867 -0.000000448 66 6 0.000016444 0.000003754 0.000006724 67 6 -0.000001405 0.000000305 0.000002118 68 6 0.000014563 0.000007307 0.000000896 69 6 -0.000021986 -0.000009050 -0.000018475 70 1 -0.000003006 0.000004512 0.000001913 71 1 0.000000349 0.000000213 0.000001662 72 1 0.000000673 0.000003936 -0.000001237 73 1 -0.000002407 0.000002148 0.000005239 74 1 -0.000000589 -0.000000028 -0.000004184 75 8 0.000003994 -0.000000035 -0.000008235 76 8 -0.000009056 -0.000004139 -0.000005801 77 1 0.000001334 -0.000000125 -0.000001888 78 8 -0.000001326 0.000001217 -0.000005891 79 1 -0.000000857 0.000000235 -0.000000542 80 8 -0.000000747 0.000004846 0.000010102 81 1 -0.000000675 -0.000004973 0.000000312 82 6 -0.000000275 -0.000001121 0.000003925 83 8 0.000011203 0.000017191 -0.000001895 84 8 -0.000011849 -0.000005494 0.000005977 85 6 -0.000012053 -0.000015883 0.000005851 86 1 0.000002739 0.000000925 0.000001680 87 1 -0.000000959 0.000003399 -0.000002691 88 1 -0.000000580 0.000003614 0.000000927 89 6 0.000001533 -0.000004855 -0.000003129 90 1 0.000001424 0.000003547 0.000001352 91 1 -0.000003118 -0.000000956 0.000002892 92 1 0.000000392 -0.000005109 -0.000000369 93 19 -0.000019512 -0.000000360 0.000019781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067123 RMS 0.000013157 Leave Link 716 at Thu Oct 23 08:19:22 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000040465 RMS 0.000008757 Search for a local minimum. Step number 69 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .87569D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 DE= -2.52D-07 DEPred=-1.75D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 7.38D-03 DXMaxT set to 4.28D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 0 1 0 0 0 1 ITU= 1 0 1 -1 1 0 1 0 1 1 0 -1 1 1 1 1 1 -1 0 0 ITU= 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00095 0.00168 0.00243 0.00309 0.00347 Eigenvalues --- 0.00464 0.00532 0.00575 0.00589 0.00611 Eigenvalues --- 0.00640 0.00763 0.00774 0.00920 0.00994 Eigenvalues --- 0.01148 0.01274 0.01330 0.01368 0.01428 Eigenvalues --- 0.01460 0.01501 0.01541 0.01563 0.01601 Eigenvalues --- 0.01615 0.01664 0.01688 0.01720 0.01761 Eigenvalues --- 0.01857 0.01967 0.02055 0.02122 0.02156 Eigenvalues --- 0.02225 0.02296 0.02410 0.02494 0.02570 Eigenvalues --- 0.02889 0.02985 0.03062 0.03292 0.03357 Eigenvalues --- 0.03556 0.03643 0.03799 0.04139 0.04328 Eigenvalues --- 0.04398 0.04538 0.04576 0.04638 0.04657 Eigenvalues --- 0.04763 0.04847 0.04853 0.04937 0.04997 Eigenvalues --- 0.05055 0.05141 0.05292 0.05359 0.05369 Eigenvalues --- 0.05413 0.05493 0.05515 0.05638 0.05674 Eigenvalues --- 0.05681 0.05841 0.06015 0.06101 0.06202 Eigenvalues --- 0.06418 0.06584 0.06604 0.06672 0.06761 Eigenvalues --- 0.06851 0.06913 0.06992 0.07091 0.07114 Eigenvalues --- 0.07222 0.07351 0.07509 0.07550 0.07666 Eigenvalues --- 0.07851 0.07875 0.07880 0.08317 0.08735 Eigenvalues --- 0.08976 0.09187 0.09317 0.09493 0.10193 Eigenvalues --- 0.10259 0.10299 0.10322 0.10401 0.10517 Eigenvalues --- 0.10636 0.10769 0.10817 0.10861 0.10966 Eigenvalues --- 0.11301 0.12039 0.12163 0.12786 0.13183 Eigenvalues --- 0.13822 0.14704 0.14968 0.15338 0.15661 Eigenvalues --- 0.15867 0.15915 0.15959 0.15968 0.15982 Eigenvalues --- 0.15985 0.15998 0.16001 0.16002 0.16005 Eigenvalues --- 0.16012 0.16018 0.16039 0.16050 0.16056 Eigenvalues --- 0.16071 0.16084 0.16133 0.16199 0.16291 Eigenvalues --- 0.16448 0.17069 0.17323 0.17873 0.18022 Eigenvalues --- 0.18281 0.18624 0.18927 0.19433 0.19657 Eigenvalues --- 0.19866 0.20203 0.20293 0.20540 0.21127 Eigenvalues --- 0.21610 0.21951 0.22434 0.22503 0.23129 Eigenvalues --- 0.23697 0.24075 0.24623 0.24893 0.24948 Eigenvalues --- 0.25123 0.25381 0.25471 0.25528 0.25676 Eigenvalues --- 0.25879 0.26045 0.26318 0.26406 0.26564 Eigenvalues --- 0.26786 0.26911 0.27158 0.27457 0.27916 Eigenvalues --- 0.28377 0.28610 0.29104 0.29565 0.29912 Eigenvalues --- 0.30224 0.30578 0.31236 0.31314 0.31376 Eigenvalues --- 0.31464 0.31526 0.31639 0.31673 0.31751 Eigenvalues --- 0.31768 0.31792 0.31841 0.31890 0.31938 Eigenvalues --- 0.31956 0.32010 0.32119 0.32181 0.32199 Eigenvalues --- 0.32534 0.33262 0.33839 0.34024 0.34040 Eigenvalues --- 0.34058 0.34060 0.34171 0.34215 0.34245 Eigenvalues --- 0.34248 0.34278 0.34326 0.34371 0.34386 Eigenvalues --- 0.34481 0.36833 0.37459 0.38077 0.39058 Eigenvalues --- 0.39568 0.39852 0.40676 0.40907 0.41816 Eigenvalues --- 0.42138 0.42375 0.42666 0.42883 0.43141 Eigenvalues --- 0.43275 0.43644 0.44021 0.44179 0.44465 Eigenvalues --- 0.44704 0.45526 0.45759 0.45901 0.46059 Eigenvalues --- 0.46404 0.46500 0.47814 0.49596 0.49911 Eigenvalues --- 0.51256 0.52567 0.53622 0.54271 0.55220 Eigenvalues --- 0.55643 0.56552 0.57527 0.57658 0.57753 Eigenvalues --- 0.58053 0.58128 0.58239 0.58311 0.62894 Eigenvalues --- 0.70784 0.73096 0.76300 0.94406 0.96407 Eigenvalues --- 0.97571 1.12312 2.96080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-5.86222612D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.01D-06 SmlDif= 1.00D-05 RMS Error= 0.2111547320D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.47746 -0.18557 -0.52940 0.13501 0.10250 Iteration 1 RMS(Cart)= 0.00051293 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000007 ITry= 1 IFail=0 DXMaxC= 2.74D-03 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53629 0.00000 0.00001 0.00000 0.00001 2.53630 R2 2.59143 0.00002 -0.00003 0.00001 -0.00002 2.59142 R3 2.82348 0.00000 -0.00001 -0.00001 -0.00002 2.82346 R4 7.10795 -0.00001 -0.00013 -0.00026 -0.00039 7.10757 R5 2.88838 0.00001 0.00000 0.00001 0.00001 2.88839 R6 2.07034 0.00000 0.00001 -0.00001 0.00000 2.07034 R7 2.75462 -0.00001 -0.00006 0.00003 -0.00004 2.75459 R8 2.62182 0.00002 0.00001 0.00000 0.00001 2.62184 R9 2.91637 0.00001 0.00004 0.00001 0.00005 2.91642 R10 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R11 2.68163 -0.00004 -0.00002 -0.00003 -0.00005 2.68158 R12 2.85369 -0.00002 -0.00001 -0.00001 -0.00002 2.85367 R13 2.07730 0.00000 0.00000 0.00000 -0.00001 2.07729 R14 2.69690 0.00002 0.00004 0.00001 0.00005 2.69694 R15 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R16 2.70152 -0.00002 0.00003 -0.00004 -0.00001 2.70151 R17 1.83888 0.00000 0.00000 0.00000 0.00000 1.83888 R18 1.83390 0.00000 0.00000 0.00000 0.00000 1.83391 R19 2.51410 -0.00002 0.00000 -0.00001 -0.00001 2.51409 R20 2.30919 0.00002 -0.00002 0.00003 0.00001 2.30920 R21 6.80777 0.00001 -0.00010 -0.00046 -0.00056 6.80721 R22 2.73379 0.00000 -0.00003 0.00001 -0.00002 2.73378 R23 5.20388 -0.00003 -0.00011 -0.00072 -0.00083 5.20305 R24 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R25 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R26 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R27 2.92169 0.00003 0.00015 -0.00004 0.00011 2.92180 R28 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 R29 2.69883 0.00003 -0.00008 0.00003 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0.00014 0.00016 3.00637 D218 0.98783 0.00000 0.00001 0.00015 0.00015 0.98798 D219 -1.02564 0.00000 0.00003 -0.00004 -0.00001 -1.02565 D220 -3.11560 0.00000 0.00003 -0.00006 -0.00003 -3.11563 D221 1.06255 0.00000 0.00004 -0.00009 -0.00005 1.06250 D222 -2.79917 0.00000 0.00006 -0.00007 -0.00001 -2.79918 D223 -0.69785 0.00000 0.00007 -0.00004 0.00003 -0.69782 D224 1.33852 0.00000 0.00006 -0.00002 0.00003 1.33856 D225 -0.88484 0.00000 -0.00003 -0.00007 -0.00009 -0.88493 D226 1.18703 0.00000 -0.00007 -0.00008 -0.00015 1.18688 D227 -3.04850 0.00000 -0.00004 -0.00008 -0.00013 -3.04863 D228 1.16949 0.00000 -0.00001 -0.00007 -0.00008 1.16941 D229 -3.04182 0.00000 -0.00006 -0.00008 -0.00014 -3.04196 D230 -0.99417 0.00000 -0.00003 -0.00009 -0.00012 -0.99429 D231 -3.05946 0.00000 -0.00001 -0.00008 -0.00009 -3.05955 D232 -0.98759 0.00000 -0.00006 -0.00009 -0.00015 -0.98774 D233 1.06006 0.00000 -0.00003 -0.00009 -0.00012 1.05993 D234 -0.92578 0.00000 -0.00001 0.00004 0.00003 -0.92575 D235 1.24946 0.00000 -0.00002 0.00003 0.00001 1.24948 D236 -2.95943 0.00000 -0.00002 0.00004 0.00001 -2.95942 D237 -1.14639 0.00001 0.00008 0.00004 0.00012 -1.14627 D238 0.92875 0.00000 0.00003 0.00001 0.00004 0.92879 D239 3.05170 0.00000 0.00007 0.00001 0.00009 3.05179 D240 3.06357 0.00001 0.00012 0.00006 0.00018 3.06375 D241 -1.14447 0.00000 0.00007 0.00003 0.00010 -1.14437 D242 0.97848 0.00000 0.00011 0.00003 0.00015 0.97862 D243 1.03497 0.00001 0.00010 0.00006 0.00016 1.03512 D244 3.11011 0.00000 0.00005 0.00003 0.00008 3.11019 D245 -1.05013 0.00000 0.00010 0.00003 0.00013 -1.05000 D246 1.37199 0.00001 0.00001 0.00008 0.00009 1.37208 D247 -0.78218 0.00000 0.00001 0.00007 0.00009 -0.78209 D248 -2.83707 0.00000 0.00002 0.00007 0.00009 -2.83698 D249 0.08792 -0.00001 0.00036 0.00027 0.00063 0.08855 D250 -3.01624 -0.00001 0.00026 0.00019 0.00045 -3.01579 D251 2.77970 0.00000 -0.00086 -0.00053 -0.00139 2.77831 D252 -1.42755 0.00000 -0.00089 -0.00054 -0.00143 -1.42898 D253 0.71320 -0.00001 -0.00090 -0.00056 -0.00146 0.71174 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002737 0.001800 NO RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-1.153168D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:19:23 2014, MaxMem= 1048576000 cpu: 4.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.403326 1.159694 0.873063 2 6 0 -5.480601 -0.734333 -0.260125 3 6 0 -6.507771 -0.495188 -1.366448 4 6 0 -7.845723 -0.135741 -0.686401 5 6 0 -7.631398 0.882717 0.407764 6 1 0 -6.665268 -1.407977 -1.946533 7 1 0 -8.499122 0.289835 -1.461204 8 1 0 -8.480332 1.416765 0.820123 9 1 0 -5.891945 -1.435535 0.474312 10 8 0 -5.268108 0.535375 0.423595 11 8 0 -4.195209 -1.135463 -0.594465 12 8 0 -6.081917 0.519408 -2.262488 13 1 0 -5.663200 1.225951 -1.740588 14 8 0 -8.371833 -1.366297 -0.190688 15 1 0 -9.221841 -1.194888 0.245087 16 6 0 -6.060344 2.222318 1.865814 17 8 0 -7.135686 2.776592 2.419331 18 8 0 -4.908486 2.544850 2.115655 19 6 0 -6.891549 3.835403 3.374380 20 1 0 -7.878605 4.148552 3.710535 21 1 0 -6.298253 3.456888 4.209358 22 1 0 -6.364542 4.661589 2.892169 23 6 0 -2.600960 -0.466279 -2.270288 24 6 0 -1.394568 -1.574842 -0.495180 25 6 0 -1.641019 -2.812864 -1.379328 26 6 0 -3.115321 -2.854390 -1.890109 27 6 0 -3.743631 -1.445379 -1.914968 28 1 0 -2.055083 -0.862697 -3.132212 29 1 0 -1.479643 -3.694743 -0.741479 30 1 0 -3.048855 -3.202950 -2.929931 31 1 0 -4.551204 -1.391400 -2.644684 32 1 0 -2.001854 -1.674939 0.411389 33 8 0 -1.735565 -0.349781 -1.140207 34 8 0 -0.056132 -1.494854 -0.015416 35 8 0 -0.797251 -2.829698 -2.513632 36 1 0 0.111311 -3.055391 -2.213147 37 8 0 -3.963990 -3.676180 -1.114243 38 1 0 -3.769801 -4.601660 -1.330436 39 6 0 -3.117974 0.920637 -2.622858 40 8 0 -3.358012 0.991264 -3.926234 41 8 0 -3.319107 1.822524 -1.824873 42 6 0 1.702250 0.028543 0.483008 43 6 0 3.760914 -1.163961 0.096340 44 6 0 3.332703 -1.068203 -1.380608 45 6 0 1.870648 -1.488389 -1.564587 46 6 0 0.913878 -0.648555 -0.657596 47 1 0 2.178485 0.929544 0.083348 48 1 0 3.977897 -1.746307 -1.952082 49 1 0 1.608982 -1.326969 -2.613128 50 1 0 0.410071 0.118740 -1.239741 51 1 0 4.067376 -2.180844 0.344961 52 8 0 2.686200 -0.862022 1.003460 53 8 0 4.824053 -0.267113 0.281130 54 8 0 3.426405 0.263761 -1.865720 55 1 0 4.307858 0.584630 -1.606929 56 8 0 1.722723 -2.891376 -1.323950 57 1 0 1.420832 -2.993388 -0.404682 58 6 0 0.698573 0.509871 1.537148 59 8 0 0.608620 0.045531 2.775997 60 8 0 -0.078985 1.388223 1.189465 61 6 0 1.316045 -1.089840 3.339174 62 1 0 1.210023 -1.962764 2.695996 63 1 0 2.367824 -0.853031 3.496263 64 1 0 0.819555 -1.258881 4.294962 65 6 0 7.211769 -0.580790 0.515750 66 6 0 7.527986 1.721311 1.044226 67 6 0 6.211687 1.799570 1.838878 68 6 0 5.817800 0.404268 2.371111 69 6 0 5.855490 -0.620865 1.225252 70 1 0 7.983543 -0.864318 1.248965 71 1 0 5.428960 2.138810 1.153161 72 1 0 6.543120 0.101394 3.135334 73 1 0 5.666340 -1.625172 1.616703 74 1 0 7.710412 2.660257 0.512494 75 8 0 7.479058 0.732556 0.020285 76 8 0 8.548725 1.459400 1.985405 77 1 0 9.404847 1.704574 1.601116 78 8 0 6.304115 2.778164 2.848016 79 1 0 7.103020 2.573165 3.363320 80 8 0 4.554159 0.402471 3.005376 81 1 0 3.887945 0.390483 2.296446 82 6 0 7.271798 -1.580218 -0.649495 83 8 0 8.335847 -1.583872 -1.464120 84 8 0 6.391427 -2.395088 -0.825236 85 6 0 9.505391 -0.770537 -1.266630 86 1 0 10.291400 -1.265001 -1.838761 87 1 0 9.336563 0.237943 -1.646237 88 1 0 9.796127 -0.727691 -0.213220 89 6 0 -3.997041 2.191521 -4.421134 90 1 0 -5.041310 2.199156 -4.101126 91 1 0 -3.476498 3.076848 -4.052205 92 1 0 -3.931330 2.123609 -5.505820 93 19 0 -2.671652 1.624106 0.800490 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1040316 0.0228235 0.0207208 Leave Link 202 at Thu Oct 23 08:19:23 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8761.1339993748 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:19:23 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 771 773 775 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:19:26 2014, MaxMem= 1048576000 cpu: 22.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:19:26 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.000006 0.000011 0.000030 Rot= 1.000000 0.000003 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 08:19:28 2014, MaxMem= 1048576000 cpu: 17.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09405285116 DIIS: error= 2.79D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09405285116 IErMin= 1 ErrMin= 2.79D-05 ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 1.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=1.76D-04 OVMax= 2.62D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.22D-06 CP: 1.00D+00 E= -3496.09405519131 Delta-E= -0.000002340150 Rises=F Damp=F DIIS: error= 3.99D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09405519131 IErMin= 2 ErrMin= 3.99D-06 ErrMax= 3.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 1.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-01 0.106D+01 Coeff: -0.633D-01 0.106D+01 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=4.20D-07 MaxDP=2.55D-05 DE=-2.34D-06 OVMax= 4.84D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.91D-07 CP: 1.00D+00 1.07D+00 E= -3496.09405519840 Delta-E= -0.000000007094 Rises=F Damp=F DIIS: error= 2.82D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.09405519840 IErMin= 3 ErrMin= 2.82D-06 ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 2.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-01 0.618D+00 0.429D+00 Coeff: -0.472D-01 0.618D+00 0.429D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=2.54D-05 DE=-7.09D-09 OVMax= 4.59D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.08D+00 4.70D-01 E= -3496.09405522323 Delta-E= -0.000000024833 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09405522323 IErMin= 4 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-09 BMatP= 2.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.197D+00 0.260D+00 0.560D+00 Coeff: -0.168D-01 0.197D+00 0.260D+00 0.560D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=6.79D-08 MaxDP=7.72D-06 DE=-2.48D-08 OVMax= 1.48D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.07D-08 CP: 1.00D+00 1.09D+00 5.20D-01 6.70D-01 E= -3496.09405522573 Delta-E= -0.000000002496 Rises=F Damp=F DIIS: error= 3.34D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09405522573 IErMin= 5 ErrMin= 3.34D-07 ErrMax= 3.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-10 BMatP= 3.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-02 0.628D-01 0.121D+00 0.344D+00 0.478D+00 Coeff: -0.573D-02 0.628D-01 0.121D+00 0.344D+00 0.478D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=2.28D-06 DE=-2.50D-09 OVMax= 4.67D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 1.00D+00 1.09D+00 5.40D-01 7.38D-01 6.23D-01 E= -3496.09405522630 Delta-E= -0.000000000571 Rises=F Damp=F DIIS: error= 9.04D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09405522630 IErMin= 6 ErrMin= 9.04D-08 ErrMax= 9.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-11 BMatP= 4.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-03 0.342D-02 0.258D-01 0.963D-01 0.229D+00 0.646D+00 Coeff: -0.600D-03 0.342D-02 0.258D-01 0.963D-01 0.229D+00 0.646D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=6.62D-09 MaxDP=7.53D-07 DE=-5.71D-10 OVMax= 1.37D-06 SCF Done: E(RB3LYP) = -3496.09405523 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0075 KE= 3.470113349885D+03 PE=-2.569578300812D+04 EE= 9.968441603631D+03 Leave Link 502 at Thu Oct 23 08:21:51 2014, MaxMem= 1048576000 cpu: 1137.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 08:21:52 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:21:52 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 08:23:03 2014, MaxMem= 1048576000 cpu: 570.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.74043247D+00 9.76420506D-01 3.21158456D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015745 0.000029412 0.000010775 2 6 -0.000016210 -0.000004595 -0.000001677 3 6 -0.000000287 0.000028581 -0.000026655 4 6 -0.000008995 0.000004087 0.000008874 5 6 0.000021561 -0.000022340 -0.000011027 6 1 -0.000005206 0.000000341 0.000002720 7 1 0.000003782 0.000002245 -0.000004059 8 1 -0.000005509 -0.000007132 0.000004124 9 1 0.000003459 0.000002038 0.000001772 10 8 0.000027033 -0.000016541 -0.000000032 11 8 -0.000008245 0.000003530 -0.000028309 12 8 0.000006016 -0.000020382 0.000021720 13 1 -0.000002917 -0.000000763 -0.000003079 14 8 -0.000000533 -0.000000851 0.000000752 15 1 -0.000002684 0.000001510 0.000001713 16 6 -0.000062001 0.000017293 -0.000024196 17 8 0.000024835 -0.000019411 0.000020383 18 8 0.000031934 -0.000000555 -0.000019891 19 6 -0.000003065 0.000016910 -0.000002152 20 1 0.000000764 0.000001305 -0.000003426 21 1 -0.000000149 0.000001153 -0.000001972 22 1 0.000001361 0.000000729 -0.000003333 23 6 -0.000037670 -0.000002486 -0.000011299 24 6 0.000011218 -0.000015853 0.000009676 25 6 -0.000017519 -0.000002562 -0.000003695 26 6 -0.000012409 -0.000009844 0.000006155 27 6 0.000020958 0.000005640 0.000036883 28 1 0.000002526 0.000002349 0.000000769 29 1 0.000005788 0.000003567 0.000003002 30 1 0.000004214 -0.000002779 0.000004618 31 1 -0.000000577 -0.000003321 -0.000003822 32 1 -0.000000981 -0.000001429 -0.000002385 33 8 0.000018413 0.000016272 0.000004193 34 8 -0.000012262 0.000011276 0.000011640 35 8 0.000003550 0.000011340 -0.000004931 36 1 0.000010407 -0.000013996 0.000002153 37 8 0.000006371 0.000003481 0.000000324 38 1 -0.000005783 -0.000002274 -0.000000123 39 6 0.000014939 -0.000001541 -0.000015185 40 8 -0.000003202 -0.000003721 0.000006796 41 8 -0.000005402 0.000004564 0.000009806 42 6 -0.000017093 0.000032421 -0.000001003 43 6 -0.000020148 -0.000003996 0.000007144 44 6 0.000002370 0.000017425 -0.000010884 45 6 0.000011472 -0.000023106 -0.000004444 46 6 -0.000010841 -0.000004968 -0.000009199 47 1 0.000002148 -0.000007177 0.000001334 48 1 -0.000000665 -0.000003884 0.000002886 49 1 -0.000001155 0.000004176 0.000001424 50 1 0.000002081 -0.000004429 0.000002718 51 1 0.000004230 0.000000728 0.000004334 52 8 0.000019152 -0.000026521 -0.000014917 53 8 0.000022654 0.000002996 0.000010947 54 8 -0.000001375 -0.000013102 0.000015708 55 1 -0.000000314 -0.000000499 -0.000006285 56 8 0.000003873 0.000005296 -0.000004412 57 1 -0.000006663 0.000002017 0.000006002 58 6 0.000027525 0.000020205 -0.000001440 59 8 -0.000021673 0.000012435 -0.000009301 60 8 0.000000350 -0.000010182 -0.000003480 61 6 0.000020320 -0.000025048 0.000019144 62 1 -0.000003670 0.000003353 -0.000002486 63 1 -0.000005121 0.000003058 0.000001067 64 1 -0.000000309 0.000006308 0.000000808 65 6 0.000005056 -0.000014470 -0.000000312 66 6 0.000012709 -0.000006167 0.000004977 67 6 -0.000006071 0.000004630 0.000002080 68 6 0.000018369 0.000004182 -0.000001235 69 6 -0.000020544 -0.000000135 -0.000022222 70 1 -0.000002329 0.000003164 -0.000000382 71 1 0.000001432 0.000000375 0.000000335 72 1 -0.000001139 0.000002419 -0.000000104 73 1 0.000000450 0.000001803 0.000005315 74 1 0.000000498 -0.000000232 -0.000001627 75 8 -0.000003790 0.000000631 -0.000007151 76 8 -0.000006780 0.000005925 -0.000002588 77 1 0.000002079 0.000000481 -0.000001315 78 8 0.000003346 0.000000097 -0.000005290 79 1 -0.000001080 0.000000302 0.000002064 80 8 -0.000002663 0.000006712 0.000010503 81 1 -0.000004767 -0.000003625 -0.000000596 82 6 0.000003044 0.000009057 -0.000002793 83 8 0.000008938 0.000005187 0.000006412 84 8 -0.000009356 -0.000007237 0.000003614 85 6 -0.000012037 -0.000011807 0.000000127 86 1 0.000001425 0.000000735 0.000000695 87 1 -0.000000321 0.000002199 -0.000000212 88 1 0.000000092 0.000001241 0.000001340 89 6 0.000006950 -0.000008608 -0.000009044 90 1 -0.000000453 0.000003495 0.000002025 91 1 -0.000003844 -0.000000762 0.000003354 92 1 -0.000000851 -0.000004722 0.000000847 93 19 -0.000007288 0.000002377 0.000007914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062001 RMS 0.000011175 Leave Link 716 at Thu Oct 23 08:23:03 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029661 RMS 0.000006966 Search for a local minimum. Step number 70 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .69660D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 DE= -1.68D-07 DEPred=-1.15D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 6.25D-03 DXMaxT set to 4.28D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 0 1 0 0 0 ITU= 1 1 0 1 -1 1 0 1 0 1 1 0 -1 1 1 1 1 1 -1 0 ITU= 0 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00098 0.00168 0.00211 0.00315 0.00348 Eigenvalues --- 0.00460 0.00534 0.00578 0.00584 0.00616 Eigenvalues --- 0.00643 0.00746 0.00774 0.00904 0.00978 Eigenvalues --- 0.01113 0.01260 0.01329 0.01362 0.01408 Eigenvalues --- 0.01460 0.01493 0.01530 0.01561 0.01593 Eigenvalues --- 0.01619 0.01669 0.01685 0.01697 0.01762 Eigenvalues --- 0.01853 0.01960 0.02065 0.02129 0.02160 Eigenvalues --- 0.02242 0.02286 0.02402 0.02490 0.02576 Eigenvalues --- 0.02885 0.03006 0.03086 0.03250 0.03315 Eigenvalues --- 0.03534 0.03631 0.03787 0.04141 0.04304 Eigenvalues --- 0.04400 0.04537 0.04581 0.04630 0.04644 Eigenvalues --- 0.04759 0.04837 0.04851 0.04896 0.04994 Eigenvalues --- 0.05028 0.05141 0.05277 0.05353 0.05378 Eigenvalues --- 0.05414 0.05463 0.05535 0.05606 0.05664 Eigenvalues --- 0.05692 0.05838 0.06025 0.06162 0.06289 Eigenvalues --- 0.06416 0.06588 0.06629 0.06693 0.06757 Eigenvalues --- 0.06836 0.06918 0.06946 0.07091 0.07125 Eigenvalues --- 0.07214 0.07365 0.07531 0.07620 0.07658 Eigenvalues --- 0.07824 0.07868 0.07884 0.08308 0.08737 Eigenvalues --- 0.08970 0.09187 0.09310 0.09524 0.10184 Eigenvalues --- 0.10245 0.10299 0.10322 0.10417 0.10521 Eigenvalues --- 0.10686 0.10768 0.10816 0.10866 0.10966 Eigenvalues --- 0.11273 0.11928 0.12168 0.12813 0.13190 Eigenvalues --- 0.13866 0.14648 0.14997 0.15346 0.15688 Eigenvalues --- 0.15881 0.15913 0.15958 0.15968 0.15977 Eigenvalues --- 0.15985 0.15997 0.16001 0.16002 0.16005 Eigenvalues --- 0.16013 0.16017 0.16033 0.16052 0.16054 Eigenvalues --- 0.16070 0.16104 0.16157 0.16208 0.16294 Eigenvalues --- 0.16385 0.17063 0.17418 0.17762 0.18069 Eigenvalues --- 0.18295 0.18573 0.18933 0.19339 0.19652 Eigenvalues --- 0.19895 0.20144 0.20275 0.20502 0.21129 Eigenvalues --- 0.21498 0.22152 0.22261 0.22517 0.23109 Eigenvalues --- 0.23592 0.24100 0.24653 0.24897 0.24979 Eigenvalues --- 0.25145 0.25329 0.25520 0.25539 0.25597 Eigenvalues --- 0.25843 0.26008 0.26275 0.26407 0.26561 Eigenvalues --- 0.26818 0.26924 0.27049 0.27508 0.27998 Eigenvalues --- 0.28382 0.28637 0.29104 0.29697 0.30056 Eigenvalues --- 0.30268 0.30577 0.31291 0.31318 0.31379 Eigenvalues --- 0.31467 0.31517 0.31600 0.31674 0.31716 Eigenvalues --- 0.31756 0.31781 0.31825 0.31927 0.31935 Eigenvalues --- 0.31957 0.32006 0.32110 0.32194 0.32212 Eigenvalues --- 0.32796 0.33132 0.33739 0.34025 0.34038 Eigenvalues --- 0.34059 0.34060 0.34172 0.34210 0.34248 Eigenvalues --- 0.34249 0.34289 0.34319 0.34366 0.34390 Eigenvalues --- 0.34458 0.36777 0.37181 0.38010 0.39120 Eigenvalues --- 0.39514 0.39904 0.40367 0.40895 0.41818 Eigenvalues --- 0.42226 0.42365 0.42540 0.42970 0.43106 Eigenvalues --- 0.43217 0.43653 0.44054 0.44086 0.44464 Eigenvalues --- 0.44717 0.45271 0.45765 0.45790 0.45980 Eigenvalues --- 0.46098 0.46424 0.48219 0.49829 0.49942 Eigenvalues --- 0.50774 0.52547 0.54075 0.54431 0.55043 Eigenvalues --- 0.55678 0.56677 0.57534 0.57675 0.57748 Eigenvalues --- 0.58098 0.58126 0.58230 0.58300 0.61869 Eigenvalues --- 0.70824 0.72744 0.74145 0.94298 0.96326 Eigenvalues --- 0.97595 1.12942 2.95302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-3.72378775D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.44D-07 SmlDif= 1.00D-05 RMS Error= 0.1679793461D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.60286 -0.43214 -0.43475 0.19758 0.06645 Iteration 1 RMS(Cart)= 0.00054086 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000013 ITry= 1 IFail=0 DXMaxC= 2.98D-03 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53630 -0.00001 0.00001 -0.00001 0.00001 2.53631 R2 2.59142 0.00003 -0.00001 0.00003 0.00003 2.59144 R3 2.82346 0.00000 -0.00003 0.00000 -0.00003 2.82343 R4 7.10757 0.00000 -0.00002 0.00006 0.00004 7.10761 R5 2.88839 0.00001 0.00001 0.00000 0.00002 2.88840 R6 2.07034 0.00000 0.00000 0.00000 0.00000 2.07034 R7 2.75459 0.00000 -0.00002 0.00004 0.00002 2.75460 R8 2.62184 0.00001 -0.00001 -0.00001 -0.00002 2.62181 R9 2.91642 0.00000 0.00004 -0.00001 0.00003 2.91645 R10 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R11 2.68158 -0.00003 -0.00007 -0.00001 -0.00008 2.68150 R12 2.85367 -0.00002 -0.00003 0.00000 -0.00004 2.85363 R13 2.07729 0.00000 0.00000 0.00000 0.00000 2.07730 R14 2.69694 0.00000 0.00004 -0.00001 0.00003 2.69697 R15 2.04923 0.00000 0.00000 0.00000 0.00001 2.04924 R16 2.70151 -0.00003 -0.00004 -0.00001 -0.00005 2.70146 R17 1.83888 0.00000 0.00000 0.00000 0.00000 1.83887 R18 1.83391 0.00000 0.00000 0.00000 0.00000 1.83391 R19 2.51409 -0.00001 -0.00002 -0.00001 -0.00003 2.51406 R20 2.30920 0.00001 0.00001 0.00000 0.00002 2.30921 R21 6.80721 0.00001 -0.00023 -0.00003 -0.00026 6.80696 R22 2.73378 0.00001 -0.00001 0.00001 0.00000 2.73378 R23 5.20305 -0.00002 -0.00050 -0.00018 -0.00068 5.20237 R24 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R25 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R26 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R27 2.92180 0.00000 0.00009 -0.00002 0.00007 2.92187 R28 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 R29 2.69878 0.00003 -0.00002 0.00004 0.00002 2.69880 R30 2.87533 0.00000 -0.00002 0.00000 -0.00002 2.87531 R31 2.91236 0.00000 -0.00001 0.00001 0.00000 2.91236 R32 2.07068 0.00000 0.00000 0.00000 -0.00001 2.07067 R33 2.69451 0.00002 0.00003 0.00002 0.00004 2.69455 R34 2.69111 0.00000 0.00000 -0.00001 -0.00001 2.69109 R35 2.94954 0.00000 0.00005 -0.00001 0.00004 2.94958 R36 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R37 2.67172 0.00001 -0.00003 0.00003 0.00000 2.67172 R38 2.91576 0.00000 -0.00003 0.00003 -0.00001 2.91575 R39 2.07624 0.00000 0.00000 0.00000 0.00000 2.07624 R40 2.67084 0.00000 -0.00001 -0.00001 -0.00002 2.67082 R41 2.05935 0.00000 0.00001 0.00000 0.00001 2.05936 R42 2.71854 0.00001 0.00005 -0.00001 0.00004 2.71858 R43 1.85801 0.00001 0.00001 0.00000 0.00001 1.85802 R44 1.83310 0.00000 0.00000 0.00000 0.00000 1.83310 R45 2.50800 -0.00001 0.00001 -0.00001 0.00000 2.50800 R46 2.30720 0.00001 0.00000 0.00001 0.00000 2.30720 R47 2.73449 0.00000 0.00001 -0.00001 0.00000 2.73450 R48 2.91592 0.00002 0.00000 0.00001 0.00001 2.91593 R49 2.06865 -0.00001 -0.00001 -0.00001 -0.00002 2.06863 R50 2.69386 0.00002 0.00002 0.00002 0.00004 2.69390 R51 2.89705 -0.00001 -0.00001 -0.00001 -0.00002 2.89703 R52 2.91159 0.00000 -0.00002 0.00001 -0.00002 2.91158 R53 2.06126 0.00000 0.00001 0.00000 0.00001 2.06127 R54 2.71822 -0.00002 0.00002 0.00000 0.00002 2.71823 R55 2.65152 0.00001 -0.00002 -0.00001 -0.00002 2.65149 R56 2.89567 0.00000 0.00002 -0.00001 0.00001 2.89568 R57 2.07240 0.00000 0.00000 0.00000 0.00001 2.07241 R58 2.68464 -0.00001 -0.00002 -0.00001 -0.00003 2.68461 R59 2.95388 0.00001 0.00002 0.00002 0.00004 2.95392 R60 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 R61 2.70446 -0.00001 -0.00005 0.00000 -0.00005 2.70441 R62 2.05403 -0.00001 -0.00001 0.00000 -0.00001 2.05403 R63 2.72564 -0.00001 -0.00002 -0.00002 -0.00003 2.72561 R64 1.83886 0.00000 -0.00001 0.00000 -0.00001 1.83885 R65 1.83857 0.00001 0.00000 0.00001 0.00001 1.83858 R66 2.50590 0.00001 0.00002 0.00001 0.00003 2.50593 R67 2.31210 -0.00001 0.00000 -0.00001 -0.00001 2.31210 R68 2.74283 0.00003 0.00001 0.00003 0.00004 2.74287 R69 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R70 2.05884 0.00000 0.00000 0.00000 0.00000 2.05884 R71 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 R72 2.89350 0.00000 -0.00002 0.00001 -0.00001 2.89349 R73 2.08181 0.00000 0.00000 0.00000 -0.00001 2.08180 R74 2.70026 0.00000 0.00001 0.00000 0.00001 2.70027 R75 2.90321 -0.00001 -0.00002 0.00000 -0.00002 2.90319 R76 2.90934 0.00000 0.00000 0.00001 0.00001 2.90935 R77 2.06805 0.00000 0.00000 0.00000 0.00000 2.06806 R78 2.69144 0.00000 0.00001 -0.00001 0.00001 2.69145 R79 2.67002 -0.00001 -0.00001 0.00000 -0.00001 2.67001 R80 2.91856 0.00000 0.00000 0.00000 0.00000 2.91857 R81 2.06833 0.00000 0.00000 0.00000 0.00000 2.06832 R82 2.66213 0.00000 0.00000 0.00000 0.00000 2.66214 R83 2.90632 0.00001 0.00001 0.00000 0.00002 2.90633 R84 2.07169 0.00000 0.00000 0.00000 0.00000 2.07169 R85 2.67187 0.00001 0.00000 0.00001 0.00001 2.67188 R86 2.06806 0.00000 0.00000 0.00000 0.00000 2.06806 R87 1.83287 0.00000 0.00000 0.00000 0.00000 1.83287 R88 1.83781 0.00000 0.00000 0.00000 0.00000 1.83781 R89 1.83855 0.00000 0.00000 0.00000 0.00001 1.83855 R90 2.53239 -0.00001 0.00001 -0.00001 0.00000 2.53240 R91 2.29113 0.00001 0.00000 0.00000 0.00000 2.29113 R92 2.71776 -0.00001 -0.00001 -0.00001 -0.00002 2.71774 R93 2.06113 0.00000 0.00000 0.00000 0.00001 2.06114 R94 2.06113 0.00000 0.00001 0.00001 0.00001 2.06115 R95 2.06667 0.00000 -0.00001 -0.00001 -0.00002 2.06665 R96 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R97 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R98 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 A1 2.15302 -0.00001 -0.00004 -0.00001 -0.00005 2.15297 A2 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 A3 2.75611 -0.00001 0.00005 0.00010 0.00016 2.75627 A4 1.93001 0.00000 0.00003 0.00001 0.00004 1.93005 A5 0.68968 0.00000 0.00007 0.00000 0.00007 0.68975 A6 1.91032 0.00000 0.00000 0.00002 0.00002 1.91034 A7 1.87673 0.00000 -0.00003 -0.00004 -0.00007 1.87666 A8 2.08681 0.00000 0.00002 0.00002 0.00004 2.08686 A9 1.87318 0.00000 0.00002 -0.00003 -0.00002 1.87317 A10 1.90112 -0.00001 0.00001 -0.00004 -0.00003 1.90109 A11 1.80268 0.00000 -0.00002 0.00006 0.00005 1.80273 A12 1.87560 0.00000 -0.00002 -0.00002 -0.00005 1.87555 A13 1.92873 0.00000 0.00003 0.00001 0.00005 1.92878 A14 1.94684 -0.00001 -0.00001 -0.00003 -0.00003 1.94680 A15 1.87912 -0.00001 -0.00006 0.00001 -0.00005 1.87907 A16 1.95184 0.00001 0.00004 0.00001 0.00004 1.95188 A17 1.88099 0.00000 0.00002 0.00002 0.00004 1.88103 A18 1.93191 0.00000 0.00002 -0.00001 0.00001 1.93192 A19 1.87014 0.00000 -0.00003 0.00000 -0.00004 1.87011 A20 1.84608 0.00000 0.00001 0.00002 0.00002 1.84610 A21 1.91130 0.00000 0.00001 -0.00001 0.00000 1.91130 A22 1.96294 0.00000 -0.00001 0.00000 -0.00001 1.96293 A23 1.93855 0.00000 0.00000 0.00001 0.00001 1.93856 A24 2.11793 0.00001 0.00002 0.00003 0.00005 2.11797 A25 2.07471 0.00000 0.00001 -0.00001 0.00001 2.07471 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0.00003 -0.00006 -1.19648 D163 3.04029 0.00000 -0.00011 0.00002 -0.00009 3.04021 D164 -1.14991 0.00000 -0.00016 0.00000 -0.00016 -1.15007 D165 0.86841 0.00000 -0.00012 0.00003 -0.00009 0.86832 D166 -1.14662 0.00000 -0.00012 0.00004 -0.00008 -1.14670 D167 0.94637 0.00000 -0.00017 0.00001 -0.00016 0.94621 D168 2.96469 0.00000 -0.00013 0.00004 -0.00009 2.96460 D169 0.85196 0.00000 0.00022 0.00005 0.00027 0.85223 D170 2.97126 0.00000 0.00027 0.00004 0.00030 2.97156 D171 -1.23919 0.00000 0.00025 0.00004 0.00028 -1.23891 D172 -2.36566 0.00000 0.00013 0.00005 0.00018 -2.36548 D173 -0.32274 0.00000 0.00018 0.00000 0.00019 -0.32256 D174 1.78341 0.00000 0.00016 0.00003 0.00019 1.78360 D175 1.84182 0.00000 0.00017 0.00007 0.00024 1.84207 D176 -2.39844 0.00000 0.00023 0.00002 0.00025 -2.39819 D177 -0.29229 0.00000 0.00021 0.00005 0.00025 -0.29204 D178 -0.20501 0.00000 0.00014 0.00005 0.00019 -0.20482 D179 1.83790 0.00001 0.00020 0.00000 0.00020 1.83810 D180 -2.33913 0.00000 0.00017 0.00003 0.00020 -2.33893 D181 1.69311 0.00000 0.00038 0.00017 0.00055 1.69366 D182 -0.47947 0.00000 0.00034 0.00018 0.00053 -0.47894 D183 -2.55751 0.00000 0.00036 0.00018 0.00055 -2.55696 D184 2.17532 -0.00001 0.00010 0.00004 0.00014 2.17545 D185 -2.01541 -0.00001 0.00007 0.00004 0.00011 -2.01530 D186 0.07331 0.00000 0.00008 0.00006 0.00015 0.07346 D187 -0.12997 0.00000 0.00009 0.00001 0.00010 -0.12987 D188 3.00465 -0.00001 -0.00015 -0.00002 -0.00017 3.00448 D189 -0.88040 0.00000 -0.00007 0.00007 0.00001 -0.88040 D190 1.26832 0.00000 -0.00007 0.00008 0.00001 1.26833 D191 -2.94733 0.00000 -0.00007 0.00007 0.00000 -2.94734 D192 -3.13067 0.00000 -0.00003 0.00002 -0.00001 -3.13068 D193 1.08838 0.00000 -0.00004 0.00000 -0.00004 1.08834 D194 -1.03342 0.00000 -0.00003 0.00001 -0.00002 -1.03344 D195 1.06151 0.00001 -0.00003 0.00002 -0.00001 1.06150 D196 -1.00263 0.00000 -0.00004 -0.00001 -0.00005 -1.00268 D197 -3.12443 0.00000 -0.00003 0.00001 -0.00002 -3.12445 D198 -1.06191 0.00001 0.00001 0.00004 0.00005 -1.06186 D199 -3.12605 0.00000 0.00000 0.00001 0.00001 -3.12604 D200 1.03534 0.00000 0.00001 0.00002 0.00004 1.03538 D201 1.05676 0.00001 0.00004 0.00001 0.00004 1.05680 D202 -1.01451 0.00000 0.00003 0.00000 0.00003 -1.01448 D203 -3.07712 0.00000 -0.00001 -0.00001 -0.00001 -3.07714 D204 3.02500 0.00000 -0.00040 -0.00015 -0.00055 3.02445 D205 -0.15467 0.00000 -0.00034 -0.00012 -0.00046 -0.15512 D206 -1.19232 0.00000 -0.00038 -0.00013 -0.00051 -1.19283 D207 1.91121 0.00000 -0.00032 -0.00010 -0.00042 1.91079 D208 0.88764 0.00000 -0.00036 -0.00012 -0.00049 0.88715 D209 -2.29203 0.00000 -0.00030 -0.00010 -0.00040 -2.29242 D210 2.95698 0.00000 -0.00001 -0.00004 -0.00005 2.95693 D211 0.89637 0.00000 -0.00002 -0.00004 -0.00007 0.89630 D212 -1.12202 0.00000 -0.00003 -0.00005 -0.00008 -1.12210 D213 0.92791 0.00000 0.00000 -0.00004 -0.00003 0.92788 D214 -1.13269 0.00000 -0.00001 -0.00004 -0.00005 -1.13275 D215 3.13210 0.00000 -0.00002 -0.00004 -0.00006 3.13204 D216 -1.21621 0.00000 -0.00001 -0.00006 -0.00007 -1.21627 D217 3.00637 0.00000 -0.00002 -0.00007 -0.00009 3.00629 D218 0.98798 0.00000 -0.00003 -0.00007 -0.00009 0.98789 D219 -1.02565 0.00000 -0.00001 0.00001 -0.00001 -1.02566 D220 -3.11563 0.00000 0.00000 0.00001 0.00001 -3.11562 D221 1.06250 0.00000 0.00000 0.00002 0.00002 1.06252 D222 -2.79918 0.00000 -0.00002 0.00006 0.00004 -2.79914 D223 -0.69782 0.00000 -0.00001 0.00004 0.00003 -0.69780 D224 1.33856 0.00000 -0.00002 0.00004 0.00002 1.33858 D225 -0.88493 0.00000 -0.00003 0.00003 0.00000 -0.88493 D226 1.18688 0.00000 -0.00005 0.00002 -0.00003 1.18685 D227 -3.04863 0.00000 -0.00004 0.00000 -0.00004 -3.04867 D228 1.16941 0.00000 -0.00001 0.00003 0.00001 1.16942 D229 -3.04196 0.00000 -0.00004 0.00002 -0.00002 -3.04198 D230 -0.99429 0.00000 -0.00002 0.00000 -0.00003 -0.99432 D231 -3.05955 0.00000 -0.00001 0.00004 0.00003 -3.05953 D232 -0.98774 0.00000 -0.00003 0.00003 -0.00001 -0.98775 D233 1.05993 0.00000 -0.00002 0.00000 -0.00002 1.05992 D234 -0.92575 0.00000 -0.00007 -0.00004 -0.00011 -0.92586 D235 1.24948 0.00000 -0.00010 -0.00005 -0.00014 1.24933 D236 -2.95942 0.00000 -0.00009 -0.00004 -0.00012 -2.95954 D237 -1.14627 0.00001 0.00008 0.00001 0.00009 -1.14618 D238 0.92879 0.00000 0.00005 0.00000 0.00004 0.92884 D239 3.05179 0.00000 0.00006 -0.00002 0.00004 3.05183 D240 3.06375 0.00001 0.00011 0.00001 0.00012 3.06387 D241 -1.14437 0.00000 0.00007 0.00001 0.00008 -1.14429 D242 0.97862 0.00000 0.00008 -0.00001 0.00007 0.97869 D243 1.03512 0.00001 0.00011 0.00003 0.00014 1.03526 D244 3.11019 0.00000 0.00007 0.00002 0.00009 3.11028 D245 -1.05000 0.00000 0.00008 0.00000 0.00008 -1.04992 D246 1.37208 0.00000 0.00009 0.00006 0.00015 1.37223 D247 -0.78209 0.00000 0.00008 0.00003 0.00010 -0.78199 D248 -2.83698 0.00000 0.00009 0.00004 0.00013 -2.83685 D249 0.08855 0.00000 0.00018 0.00018 0.00036 0.08891 D250 -3.01579 0.00000 0.00012 0.00016 0.00027 -3.01551 D251 2.77831 0.00000 -0.00059 -0.00032 -0.00091 2.77740 D252 -1.42898 0.00000 -0.00061 -0.00033 -0.00094 -1.42992 D253 0.71174 0.00000 -0.00063 -0.00035 -0.00098 0.71077 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002977 0.001800 NO RMS Displacement 0.000541 0.001200 YES Predicted change in Energy=-7.248480D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:23:04 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.403364 1.159358 0.873141 2 6 0 -5.480670 -0.734534 -0.260193 3 6 0 -6.507859 -0.495368 -1.366504 4 6 0 -7.845806 -0.136020 -0.686360 5 6 0 -7.631458 0.882193 0.408003 6 1 0 -6.665400 -1.408124 -1.946631 7 1 0 -8.499167 0.289748 -1.461092 8 1 0 -8.480453 1.415938 0.820640 9 1 0 -5.892050 -1.435628 0.474327 10 8 0 -5.268125 0.535245 0.423397 11 8 0 -4.195325 -1.135817 -0.594487 12 8 0 -6.082025 0.519268 -2.262440 13 1 0 -5.663461 1.225857 -1.740483 14 8 0 -8.371980 -1.366662 -0.190889 15 1 0 -9.222192 -1.195358 0.244533 16 6 0 -6.060402 2.222055 1.865797 17 8 0 -7.135675 2.775660 2.420083 18 8 0 -4.908555 2.545203 2.114931 19 6 0 -6.891550 3.834742 3.374836 20 1 0 -7.878580 4.147382 3.711536 21 1 0 -6.297549 3.456664 4.209512 22 1 0 -6.365285 4.661148 2.892194 23 6 0 -2.600973 -0.465955 -2.270097 24 6 0 -1.394459 -1.574704 -0.495186 25 6 0 -1.640730 -2.812586 -1.379583 26 6 0 -3.115021 -2.854211 -1.890457 27 6 0 -3.743555 -1.445296 -1.914999 28 1 0 -2.054995 -0.862193 -3.132040 29 1 0 -1.479289 -3.694541 -0.741858 30 1 0 -3.048366 -3.202470 -2.930366 31 1 0 -4.551072 -1.391301 -2.644785 32 1 0 -2.001801 -1.675100 0.411308 33 8 0 -1.735634 -0.349531 -1.139954 34 8 0 -0.056101 -1.494519 -0.015260 35 8 0 -0.796875 -2.829185 -2.513826 36 1 0 0.111574 -3.055282 -2.213293 37 8 0 -3.963614 -3.676378 -1.114926 38 1 0 -3.769274 -4.601764 -1.331389 39 6 0 -3.118075 0.920941 -2.622579 40 8 0 -3.358202 0.991591 -3.925937 41 8 0 -3.319078 1.822845 -1.824579 42 6 0 1.702341 0.028999 0.482632 43 6 0 3.760909 -1.163942 0.096556 44 6 0 3.332848 -1.068546 -1.380449 45 6 0 1.870755 -1.488610 -1.564473 46 6 0 0.913958 -0.648474 -0.657750 47 1 0 2.178722 0.929760 0.082631 48 1 0 3.978004 -1.746917 -1.951656 49 1 0 1.609217 -1.327301 -2.613066 50 1 0 0.410134 0.118631 -1.240122 51 1 0 4.067134 -2.180821 0.345516 52 8 0 2.686175 -0.861485 1.003494 53 8 0 4.824216 -0.267271 0.281147 54 8 0 3.426786 0.263249 -1.865932 55 1 0 4.308348 0.584002 -1.607386 56 8 0 1.722649 -2.891505 -1.323557 57 1 0 1.420178 -2.993252 -0.404446 58 6 0 0.698676 0.510858 1.536528 59 8 0 0.608370 0.046811 2.775479 60 8 0 -0.078733 1.389188 1.188472 61 6 0 1.315420 -1.088620 3.339056 62 1 0 1.209307 -1.961650 2.696037 63 1 0 2.367222 -0.852029 3.496302 64 1 0 0.818693 -1.257306 4.294783 65 6 0 7.211800 -0.581184 0.516075 66 6 0 7.528245 1.721011 1.044049 67 6 0 6.211927 1.799599 1.838646 68 6 0 5.817864 0.404443 2.371135 69 6 0 5.855465 -0.620936 1.225482 70 1 0 7.983496 -0.864627 1.249400 71 1 0 5.429265 2.138822 1.152848 72 1 0 6.543157 0.101641 3.135412 73 1 0 5.666147 -1.625130 1.617144 74 1 0 7.710778 2.659813 0.512097 75 8 0 7.479241 0.732028 0.020329 76 8 0 8.548933 1.459249 1.985317 77 1 0 9.405086 1.704276 1.601000 78 8 0 6.304464 2.778361 2.847613 79 1 0 7.103264 2.573288 3.363050 80 8 0 4.554223 0.402896 3.005416 81 1 0 3.887976 0.390723 2.296516 82 6 0 7.271746 -1.580837 -0.648964 83 8 0 8.335569 -1.584361 -1.463889 84 8 0 6.391488 -2.395913 -0.824321 85 6 0 9.505122 -0.770989 -1.266677 86 1 0 10.291249 -1.265868 -1.838293 87 1 0 9.336423 0.237238 -1.647033 88 1 0 9.795628 -0.727382 -0.213243 89 6 0 -3.997195 2.191902 -4.420753 90 1 0 -5.041464 2.199565 -4.100744 91 1 0 -3.476640 3.077187 -4.051741 92 1 0 -3.931485 2.124062 -5.505443 93 19 0 -2.671718 1.624187 0.800719 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1040365 0.0228233 0.0207205 Leave Link 202 at Thu Oct 23 08:23:04 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8761.1414840090 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:23:04 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 771 773 775 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:23:07 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:23:07 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.000036 0.000022 0.000010 Rot= 1.000000 0.000007 0.000001 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 08:23:09 2014, MaxMem= 1048576000 cpu: 17.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09405312944 DIIS: error= 2.41D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09405312944 IErMin= 1 ErrMin= 2.41D-05 ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=1.77D-04 OVMax= 2.51D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.10D-06 CP: 1.00D+00 E= -3496.09405530551 Delta-E= -0.000002176070 Rises=F Damp=F DIIS: error= 3.47D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09405530551 IErMin= 2 ErrMin= 3.47D-06 ErrMax= 3.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.664D-01 0.107D+01 Coeff: -0.664D-01 0.107D+01 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=3.59D-07 MaxDP=2.02D-05 DE=-2.18D-06 OVMax= 3.38D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.23D-07 CP: 1.00D+00 1.07D+00 E= -3496.09405531973 Delta-E= -0.000000014224 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.09405531973 IErMin= 3 ErrMin= 1.81D-06 ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-08 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-01 0.571D+00 0.472D+00 Coeff: -0.435D-01 0.571D+00 0.472D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=1.67D-05 DE=-1.42D-08 OVMax= 2.89D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 1.09D+00 5.07D-01 E= -3496.09405533324 Delta-E= -0.000000013510 Rises=F Damp=F DIIS: error= 9.55D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09405533324 IErMin= 4 ErrMin= 9.55D-07 ErrMax= 9.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 1.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.175D+00 0.292D+00 0.548D+00 Coeff: -0.148D-01 0.175D+00 0.292D+00 0.548D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=6.04D-08 MaxDP=7.56D-06 DE=-1.35D-08 OVMax= 1.24D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.29D-08 CP: 1.00D+00 1.09D+00 5.77D-01 6.70D-01 E= -3496.09405533554 Delta-E= -0.000000002299 Rises=F Damp=F DIIS: error= 3.03D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09405533554 IErMin= 5 ErrMin= 3.03D-07 ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-10 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-02 0.591D-01 0.144D+00 0.346D+00 0.456D+00 Coeff: -0.535D-02 0.591D-01 0.144D+00 0.346D+00 0.456D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=1.97D-06 DE=-2.30D-09 OVMax= 4.03D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 1.09D+00 5.96D-01 7.27D-01 6.03D-01 E= -3496.09405533574 Delta-E= -0.000000000202 Rises=F Damp=F DIIS: error= 7.19D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09405533574 IErMin= 6 ErrMin= 7.19D-08 ErrMax= 7.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-11 BMatP= 3.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-03-0.450D-03 0.254D-01 0.851D-01 0.223D+00 0.667D+00 Coeff: -0.274D-03-0.450D-03 0.254D-01 0.851D-01 0.223D+00 0.667D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=6.18D-09 MaxDP=6.33D-07 DE=-2.02D-10 OVMax= 1.03D-06 SCF Done: E(RB3LYP) = -3496.09405534 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0075 KE= 3.470113321831D+03 PE=-2.569579781370D+04 EE= 9.968448952521D+03 Leave Link 502 at Thu Oct 23 08:25:32 2014, MaxMem= 1048576000 cpu: 1135.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 08:25:32 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:25:32 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 08:26:44 2014, MaxMem= 1048576000 cpu: 574.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.74216049D+00 9.75838271D-01 3.21412597D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021219 0.000021799 0.000000863 2 6 -0.000011012 0.000000190 -0.000005716 3 6 -0.000007102 0.000008506 -0.000004375 4 6 -0.000005783 -0.000008207 0.000004838 5 6 0.000015280 -0.000011486 -0.000000451 6 1 0.000000300 0.000000473 0.000000386 7 1 0.000001080 0.000001029 -0.000002289 8 1 -0.000002302 -0.000002368 0.000002232 9 1 0.000005172 -0.000000168 0.000000574 10 8 0.000022163 -0.000009256 0.000007594 11 8 -0.000002682 -0.000000407 -0.000016488 12 8 0.000007716 -0.000004072 0.000002546 13 1 -0.000002175 -0.000000911 -0.000000173 14 8 0.000002545 0.000007562 -0.000004918 15 1 -0.000000308 0.000001362 0.000002166 16 6 -0.000043368 0.000015384 -0.000015318 17 8 0.000013756 -0.000015821 0.000010418 18 8 0.000024022 -0.000001384 -0.000012835 19 6 -0.000000797 0.000013284 -0.000000065 20 1 0.000000867 0.000001981 -0.000003004 21 1 -0.000000264 0.000001861 -0.000002123 22 1 0.000001090 0.000000872 -0.000003366 23 6 -0.000042161 -0.000016905 -0.000001223 24 6 -0.000002393 -0.000008677 0.000008198 25 6 -0.000021458 -0.000006344 0.000002388 26 6 -0.000000289 -0.000010021 0.000005464 27 6 0.000021293 0.000010973 0.000012876 28 1 0.000001730 0.000000543 -0.000000576 29 1 0.000003025 0.000002208 0.000002642 30 1 0.000000263 -0.000000886 0.000002777 31 1 0.000000474 -0.000002066 -0.000001582 32 1 0.000000704 -0.000001692 0.000002146 33 8 0.000012847 0.000010357 0.000000026 34 8 -0.000006769 0.000007128 0.000002183 35 8 0.000007642 0.000007789 -0.000003267 36 1 0.000007222 -0.000009839 -0.000005359 37 8 0.000005700 0.000003518 0.000005066 38 1 -0.000004470 -0.000000858 -0.000001002 39 6 0.000026063 0.000007362 -0.000008507 40 8 -0.000007705 -0.000001508 0.000005949 41 8 -0.000012168 -0.000003529 0.000006471 42 6 -0.000001862 0.000022973 0.000003764 43 6 -0.000025749 -0.000005462 0.000009695 44 6 0.000001351 0.000005766 -0.000007149 45 6 0.000007917 0.000000243 -0.000003472 46 6 -0.000004195 -0.000002893 -0.000001720 47 1 0.000000302 -0.000001914 -0.000001056 48 1 -0.000001618 -0.000003401 0.000002015 49 1 -0.000000137 0.000001001 0.000001520 50 1 0.000002735 -0.000001745 0.000000100 51 1 0.000002645 0.000003567 0.000004379 52 8 0.000013890 -0.000023481 -0.000012056 53 8 0.000018192 0.000006321 0.000013185 54 8 -0.000004132 -0.000007898 0.000007460 55 1 0.000000047 0.000000156 -0.000001785 56 8 0.000000346 -0.000008486 -0.000000953 57 1 -0.000003742 0.000004106 0.000006492 58 6 0.000005681 0.000002298 -0.000004728 59 8 -0.000010415 0.000008200 -0.000007758 60 8 0.000008389 0.000000242 -0.000000842 61 6 0.000015913 -0.000014127 0.000011569 62 1 -0.000002955 0.000003254 -0.000001675 63 1 -0.000003297 0.000003243 0.000000852 64 1 0.000000501 0.000004068 0.000000711 65 6 0.000002777 -0.000007792 -0.000000483 66 6 0.000010057 0.000000886 -0.000000390 67 6 -0.000004610 0.000001393 0.000005243 68 6 0.000010217 0.000001101 -0.000005598 69 6 -0.000010478 0.000001764 -0.000014646 70 1 0.000000467 0.000001033 -0.000001044 71 1 0.000000982 -0.000000140 0.000000620 72 1 -0.000001330 0.000001102 0.000000724 73 1 0.000000938 0.000002023 0.000003965 74 1 -0.000000097 -0.000000380 -0.000001416 75 8 -0.000004706 0.000002875 0.000001007 76 8 -0.000004401 -0.000000313 -0.000003197 77 1 0.000001322 0.000000450 -0.000000768 78 8 0.000000312 0.000000918 -0.000005809 79 1 -0.000000375 0.000000437 -0.000000183 80 8 -0.000003712 0.000005923 0.000007257 81 1 -0.000002511 -0.000001724 -0.000001976 82 6 0.000005720 0.000009240 -0.000005398 83 8 0.000004209 -0.000005101 0.000009656 84 8 -0.000006427 -0.000004438 0.000001924 85 6 -0.000006060 -0.000003655 -0.000004048 86 1 -0.000000100 -0.000000526 0.000000009 87 1 0.000000526 -0.000000533 0.000001539 88 1 0.000000558 -0.000001257 0.000001314 89 6 0.000006730 -0.000007759 -0.000008160 90 1 -0.000001085 0.000000763 0.000001112 91 1 -0.000002002 -0.000001310 0.000001020 92 1 -0.000001068 -0.000003506 0.000000507 93 19 -0.000002187 0.000004717 0.000003503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043368 RMS 0.000008066 Leave Link 716 at Thu Oct 23 08:26:44 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036006 RMS 0.000005426 Search for a local minimum. Step number 71 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54259D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 DE= -1.09D-07 DEPred=-7.25D-08 R= 1.51D+00 Trust test= 1.51D+00 RLast= 5.38D-03 DXMaxT set to 4.28D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 0 1 0 0 ITU= 0 1 1 0 1 -1 1 0 1 0 1 1 0 -1 1 1 1 1 1 -1 ITU= 0 0 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00103 0.00168 0.00202 0.00310 0.00344 Eigenvalues --- 0.00467 0.00539 0.00574 0.00579 0.00617 Eigenvalues --- 0.00643 0.00728 0.00776 0.00858 0.00972 Eigenvalues --- 0.01098 0.01247 0.01315 0.01351 0.01390 Eigenvalues --- 0.01458 0.01485 0.01522 0.01552 0.01589 Eigenvalues --- 0.01620 0.01641 0.01673 0.01693 0.01774 Eigenvalues --- 0.01851 0.01952 0.02061 0.02073 0.02161 Eigenvalues --- 0.02241 0.02279 0.02371 0.02473 0.02566 Eigenvalues --- 0.02884 0.03003 0.03043 0.03203 0.03318 Eigenvalues --- 0.03555 0.03647 0.03750 0.04141 0.04297 Eigenvalues --- 0.04401 0.04524 0.04591 0.04626 0.04644 Eigenvalues --- 0.04746 0.04807 0.04851 0.04889 0.05001 Eigenvalues --- 0.05026 0.05122 0.05291 0.05352 0.05387 Eigenvalues --- 0.05413 0.05434 0.05538 0.05574 0.05663 Eigenvalues --- 0.05691 0.05840 0.06024 0.06138 0.06316 Eigenvalues --- 0.06424 0.06584 0.06621 0.06747 0.06789 Eigenvalues --- 0.06819 0.06916 0.06987 0.07091 0.07144 Eigenvalues --- 0.07204 0.07367 0.07540 0.07636 0.07657 Eigenvalues --- 0.07813 0.07877 0.07888 0.08323 0.08735 Eigenvalues --- 0.08981 0.09185 0.09309 0.09522 0.10157 Eigenvalues --- 0.10222 0.10299 0.10320 0.10377 0.10523 Eigenvalues --- 0.10690 0.10768 0.10819 0.10865 0.10967 Eigenvalues --- 0.11235 0.11902 0.12174 0.12782 0.13185 Eigenvalues --- 0.13795 0.14730 0.15020 0.15321 0.15688 Eigenvalues --- 0.15818 0.15901 0.15931 0.15963 0.15979 Eigenvalues --- 0.15989 0.15995 0.15999 0.16002 0.16005 Eigenvalues --- 0.16013 0.16019 0.16024 0.16048 0.16054 Eigenvalues --- 0.16077 0.16097 0.16123 0.16201 0.16308 Eigenvalues --- 0.16442 0.17055 0.17380 0.17613 0.18084 Eigenvalues --- 0.18313 0.18566 0.18921 0.19131 0.19652 Eigenvalues --- 0.19892 0.20134 0.20317 0.20524 0.21067 Eigenvalues --- 0.21379 0.21908 0.22239 0.22526 0.23164 Eigenvalues --- 0.23585 0.24096 0.24609 0.24915 0.24994 Eigenvalues --- 0.25144 0.25329 0.25479 0.25532 0.25625 Eigenvalues --- 0.25860 0.26043 0.26311 0.26424 0.26568 Eigenvalues --- 0.26825 0.26927 0.27080 0.27520 0.27999 Eigenvalues --- 0.28416 0.28635 0.29105 0.29601 0.29856 Eigenvalues --- 0.30313 0.30571 0.31301 0.31325 0.31386 Eigenvalues --- 0.31478 0.31537 0.31624 0.31674 0.31699 Eigenvalues --- 0.31758 0.31779 0.31828 0.31922 0.31948 Eigenvalues --- 0.31954 0.32001 0.32112 0.32199 0.32226 Eigenvalues --- 0.32763 0.33629 0.33892 0.34025 0.34052 Eigenvalues --- 0.34059 0.34108 0.34174 0.34209 0.34247 Eigenvalues --- 0.34250 0.34311 0.34330 0.34380 0.34413 Eigenvalues --- 0.34483 0.36597 0.36976 0.37931 0.38987 Eigenvalues --- 0.39295 0.39959 0.40080 0.40897 0.41720 Eigenvalues --- 0.42152 0.42364 0.42553 0.42930 0.43130 Eigenvalues --- 0.43409 0.43682 0.43791 0.44163 0.44343 Eigenvalues --- 0.44482 0.45609 0.45723 0.45823 0.45942 Eigenvalues --- 0.46132 0.46471 0.47880 0.49815 0.50379 Eigenvalues --- 0.50817 0.52533 0.54143 0.54217 0.55435 Eigenvalues --- 0.55745 0.56542 0.57519 0.57690 0.57733 Eigenvalues --- 0.58088 0.58157 0.58239 0.58317 0.62307 Eigenvalues --- 0.70897 0.73538 0.74095 0.94201 0.96295 Eigenvalues --- 0.97605 1.11108 2.90797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-2.15096363D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.62D-07 SmlDif= 1.00D-05 RMS Error= 0.1273543284D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.59760 -0.47036 -0.40137 0.27037 0.00376 Iteration 1 RMS(Cart)= 0.00045489 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000006 ITry= 1 IFail=0 DXMaxC= 2.41D-03 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53631 -0.00001 0.00000 -0.00001 0.00000 2.53631 R2 2.59144 0.00002 0.00002 0.00000 0.00003 2.59147 R3 2.82343 0.00000 -0.00002 0.00000 -0.00002 2.82341 R4 7.10761 0.00000 0.00019 0.00008 0.00027 7.10787 R5 2.88840 0.00000 0.00001 0.00000 0.00001 2.88841 R6 2.07034 0.00000 0.00000 0.00000 0.00000 2.07033 R7 2.75460 0.00001 0.00002 -0.00003 -0.00001 2.75459 R8 2.62181 0.00000 -0.00001 0.00002 0.00001 2.62182 R9 2.91645 0.00000 0.00002 -0.00001 0.00001 2.91646 R10 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R11 2.68150 0.00000 -0.00006 0.00001 -0.00005 2.68144 R12 2.85363 -0.00001 -0.00003 0.00001 -0.00002 2.85361 R13 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 R14 2.69697 -0.00001 0.00001 -0.00001 0.00000 2.69697 R15 2.04924 0.00000 0.00001 0.00000 0.00001 2.04925 R16 2.70146 -0.00002 -0.00005 -0.00002 -0.00007 2.70140 R17 1.83887 0.00000 0.00000 0.00000 -0.00001 1.83887 R18 1.83391 0.00000 0.00000 0.00000 0.00000 1.83391 R19 2.51406 -0.00001 -0.00002 -0.00001 -0.00003 2.51403 R20 2.30921 0.00001 0.00002 0.00001 0.00003 2.30925 R21 6.80696 0.00001 -0.00001 0.00005 0.00004 6.80699 R22 2.73378 0.00001 0.00001 0.00001 0.00002 2.73379 R23 5.20237 -0.00001 -0.00030 -0.00008 -0.00039 5.20198 R24 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R25 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R26 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R27 2.92187 -0.00002 0.00002 -0.00006 -0.00004 2.92183 R28 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 R29 2.69880 0.00002 0.00003 0.00001 0.00004 2.69884 R30 2.87531 0.00000 -0.00001 0.00001 0.00000 2.87532 R31 2.91236 0.00001 0.00000 0.00000 0.00000 2.91236 R32 2.07067 0.00000 -0.00001 0.00000 0.00000 2.07067 R33 2.69455 0.00002 0.00003 0.00000 0.00003 2.69458 R34 2.69109 0.00001 -0.00001 -0.00001 -0.00002 2.69108 R35 2.94958 -0.00001 0.00001 -0.00003 -0.00001 2.94957 R36 2.07922 0.00000 -0.00001 0.00000 0.00000 2.07921 R37 2.67172 0.00002 0.00001 0.00001 0.00002 2.67174 R38 2.91575 0.00000 0.00001 0.00001 0.00002 2.91578 R39 2.07624 0.00000 0.00000 0.00000 0.00000 2.07623 R40 2.67082 0.00000 -0.00001 0.00000 -0.00001 2.67081 R41 2.05936 0.00000 0.00001 0.00001 0.00001 2.05937 R42 2.71858 0.00001 0.00001 0.00001 0.00003 2.71861 R43 1.85802 0.00001 0.00001 0.00000 0.00001 1.85802 R44 1.83310 0.00000 0.00000 0.00000 0.00000 1.83310 R45 2.50800 -0.00001 0.00000 0.00000 -0.00001 2.50799 R46 2.30720 0.00000 0.00000 0.00000 0.00000 2.30720 R47 2.73450 0.00000 0.00000 0.00000 -0.00001 2.73449 R48 2.91593 0.00001 0.00002 0.00000 0.00001 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-2.74795 0.00000 0.00002 0.00002 0.00004 -2.74790 D148 -0.58140 0.00000 0.00000 0.00003 0.00004 -0.58137 D149 -2.66614 0.00000 0.00003 0.00001 0.00004 -2.66611 D150 1.48545 0.00000 0.00002 0.00000 0.00002 1.48546 D151 -2.70494 0.00000 -0.00002 0.00005 0.00003 -2.70491 D152 1.49350 0.00000 0.00001 0.00002 0.00003 1.49353 D153 -0.63810 0.00000 0.00000 0.00002 0.00001 -0.63808 D154 -0.49021 0.00000 -0.00002 -0.00005 -0.00007 -0.49029 D155 -2.59688 0.00000 -0.00003 -0.00007 -0.00010 -2.59698 D156 1.60193 0.00000 -0.00001 -0.00008 -0.00009 1.60184 D157 -2.55516 0.00000 0.00006 0.00002 0.00008 -2.55508 D158 -0.44428 0.00000 0.00006 0.00002 0.00008 -0.44420 D159 1.58112 0.00000 0.00005 0.00003 0.00009 1.58121 D160 0.97540 0.00000 -0.00005 0.00001 -0.00003 0.97537 D161 3.06831 0.00000 -0.00010 0.00001 -0.00009 3.06822 D162 -1.19648 0.00000 -0.00005 0.00006 0.00000 -1.19648 D163 3.04021 0.00000 -0.00006 0.00003 -0.00004 3.04017 D164 -1.15007 0.00000 -0.00012 0.00002 -0.00010 -1.15016 D165 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0.00000 0.00026 0.00039 0.00065 -2.55631 D184 2.17545 0.00000 -0.00003 -0.00005 -0.00007 2.17538 D185 -2.01530 0.00000 -0.00005 -0.00004 -0.00009 -2.01538 D186 0.07346 0.00000 -0.00005 -0.00005 -0.00010 0.07336 D187 -0.12987 0.00000 0.00011 0.00010 0.00021 -0.12966 D188 3.00448 0.00000 -0.00008 0.00013 0.00005 3.00453 D189 -0.88040 0.00000 -0.00003 -0.00013 -0.00016 -0.88056 D190 1.26833 0.00000 -0.00003 -0.00012 -0.00016 1.26817 D191 -2.94734 0.00000 -0.00005 -0.00012 -0.00017 -2.94751 D192 -3.13068 0.00000 -0.00001 0.00000 0.00000 -3.13068 D193 1.08834 0.00000 -0.00002 0.00001 -0.00002 1.08832 D194 -1.03344 0.00000 0.00002 0.00002 0.00003 -1.03341 D195 1.06150 0.00000 0.00000 0.00000 0.00000 1.06150 D196 -1.00268 0.00000 -0.00002 0.00001 -0.00001 -1.00268 D197 -3.12445 0.00000 0.00002 0.00002 0.00004 -3.12441 D198 -1.06186 0.00000 0.00003 0.00000 0.00003 -1.06183 D199 -3.12604 0.00000 0.00001 0.00001 0.00002 -3.12602 D200 1.03538 0.00000 0.00005 0.00001 0.00006 1.03544 D201 1.05680 0.00000 0.00005 0.00001 0.00006 1.05686 D202 -1.01448 0.00000 0.00005 0.00001 0.00006 -1.01442 D203 -3.07714 0.00000 0.00004 0.00001 0.00005 -3.07709 D204 3.02445 0.00000 -0.00020 0.00004 -0.00016 3.02428 D205 -0.15512 0.00000 -0.00017 0.00002 -0.00015 -0.15528 D206 -1.19283 0.00000 -0.00017 0.00004 -0.00014 -1.19296 D207 1.91079 0.00000 -0.00014 0.00002 -0.00012 1.91066 D208 0.88715 0.00000 -0.00018 0.00004 -0.00014 0.88701 D209 -2.29242 0.00000 -0.00014 0.00001 -0.00013 -2.29255 D210 2.95693 0.00000 0.00002 -0.00002 0.00000 2.95693 D211 0.89630 0.00000 0.00002 -0.00002 0.00000 0.89630 D212 -1.12210 0.00000 0.00002 -0.00002 0.00000 -1.12210 D213 0.92788 0.00000 0.00003 -0.00001 0.00001 0.92789 D214 -1.13275 0.00000 0.00002 -0.00001 0.00001 -1.13273 D215 3.13204 0.00000 0.00003 -0.00001 0.00001 3.13205 D216 -1.21627 0.00000 0.00005 -0.00004 0.00001 -1.21626 D217 3.00629 0.00000 0.00004 -0.00004 0.00001 3.00629 D218 0.98789 0.00000 0.00004 -0.00004 0.00001 0.98790 D219 -1.02566 0.00000 -0.00005 0.00000 -0.00006 -1.02571 D220 -3.11562 0.00000 -0.00005 0.00001 -0.00004 -3.11566 D221 1.06252 0.00000 -0.00007 0.00001 -0.00006 1.06247 D222 -2.79914 0.00000 -0.00002 0.00003 0.00001 -2.79913 D223 -0.69780 0.00000 -0.00001 0.00002 0.00001 -0.69779 D224 1.33858 0.00000 0.00000 0.00002 0.00002 1.33860 D225 -0.88493 0.00000 -0.00002 0.00003 0.00000 -0.88493 D226 1.18685 0.00000 -0.00003 0.00005 0.00002 1.18687 D227 -3.04867 0.00000 -0.00005 0.00005 0.00001 -3.04866 D228 1.16942 0.00000 -0.00002 0.00002 0.00000 1.16942 D229 -3.04198 0.00000 -0.00003 0.00005 0.00002 -3.04197 D230 -0.99432 0.00000 -0.00004 0.00005 0.00001 -0.99431 D231 -3.05953 0.00000 -0.00002 0.00003 0.00000 -3.05952 D232 -0.98775 0.00000 -0.00003 0.00005 0.00002 -0.98773 D233 1.05992 0.00000 -0.00005 0.00006 0.00001 1.05993 D234 -0.92586 0.00000 -0.00008 -0.00001 -0.00009 -0.92595 D235 1.24933 0.00000 -0.00009 -0.00001 -0.00010 1.24923 D236 -2.95954 0.00000 -0.00009 -0.00001 -0.00009 -2.95963 D237 -1.14618 0.00000 0.00004 -0.00004 -0.00001 -1.14619 D238 0.92884 0.00000 0.00002 -0.00003 -0.00001 0.92883 D239 3.05183 0.00000 0.00001 -0.00004 -0.00003 3.05180 D240 3.06387 0.00000 0.00005 -0.00007 -0.00002 3.06386 D241 -1.14429 0.00000 0.00003 -0.00005 -0.00002 -1.14431 D242 0.97869 0.00000 0.00002 -0.00006 -0.00004 0.97865 D243 1.03526 0.00000 0.00007 -0.00007 -0.00001 1.03525 D244 3.11028 0.00000 0.00005 -0.00006 -0.00001 3.11027 D245 -1.04992 0.00000 0.00003 -0.00007 -0.00003 -1.04995 D246 1.37223 0.00000 0.00012 0.00003 0.00015 1.37237 D247 -0.78199 0.00000 0.00009 0.00005 0.00013 -0.78185 D248 -2.83685 0.00000 0.00010 0.00004 0.00014 -2.83672 D249 0.08891 0.00000 0.00007 0.00003 0.00010 0.08901 D250 -3.01551 0.00000 0.00004 0.00005 0.00009 -3.01543 D251 2.77740 0.00000 -0.00026 -0.00007 -0.00033 2.77707 D252 -1.42992 0.00000 -0.00027 -0.00007 -0.00034 -1.43026 D253 0.71077 0.00000 -0.00029 -0.00007 -0.00036 0.71041 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002407 0.001800 NO RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-4.146304D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:26:45 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.403636 1.158959 0.873313 2 6 0 -5.480656 -0.734658 -0.260269 3 6 0 -6.507854 -0.495481 -1.366576 4 6 0 -7.845868 -0.136424 -0.686398 5 6 0 -7.631680 0.881582 0.408175 6 1 0 -6.665291 -1.408185 -1.946812 7 1 0 -8.499221 0.289458 -1.461078 8 1 0 -8.480788 1.415071 0.820921 9 1 0 -5.891891 -1.435958 0.474132 10 8 0 -5.268293 0.535042 0.423516 11 8 0 -4.195219 -1.135597 -0.594637 12 8 0 -6.082086 0.519277 -2.262359 13 1 0 -5.663606 1.225854 -1.740323 14 8 0 -8.371944 -1.367227 -0.191229 15 1 0 -9.222236 -1.196112 0.244114 16 6 0 -6.060775 2.221806 1.865826 17 8 0 -7.136019 2.774825 2.420708 18 8 0 -4.908938 2.545525 2.114350 19 6 0 -6.891958 3.834187 3.375178 20 1 0 -7.878984 4.146402 3.712282 21 1 0 -6.297395 3.456518 4.209638 22 1 0 -6.366306 4.660757 2.892152 23 6 0 -2.600987 -0.465667 -2.270212 24 6 0 -1.394355 -1.574404 -0.495338 25 6 0 -1.640500 -2.812264 -1.379800 26 6 0 -3.114819 -2.854007 -1.890565 27 6 0 -3.743440 -1.445119 -1.915096 28 1 0 -2.055022 -0.861788 -3.132216 29 1 0 -1.478907 -3.694230 -0.742132 30 1 0 -3.048210 -3.202310 -2.930460 31 1 0 -4.550954 -1.391195 -2.644904 32 1 0 -2.001797 -1.674882 0.411079 33 8 0 -1.735547 -0.349225 -1.140118 34 8 0 -0.056077 -1.494078 -0.015240 35 8 0 -0.796688 -2.828707 -2.514089 36 1 0 0.111711 -3.055124 -2.213632 37 8 0 -3.963309 -3.676176 -1.114932 38 1 0 -3.769066 -4.601563 -1.331479 39 6 0 -3.118227 0.921211 -2.622565 40 8 0 -3.358502 0.991906 -3.925888 41 8 0 -3.319242 1.823053 -1.824494 42 6 0 1.702486 0.029349 0.482451 43 6 0 3.760904 -1.163946 0.096759 44 6 0 3.332994 -1.068732 -1.380301 45 6 0 1.870862 -1.488625 -1.564405 46 6 0 0.914088 -0.648234 -0.657865 47 1 0 2.179065 0.929941 0.082323 48 1 0 3.978112 -1.747288 -1.951332 49 1 0 1.609436 -1.327356 -2.613034 50 1 0 0.410343 0.118808 -1.240380 51 1 0 4.067027 -2.180806 0.345912 52 8 0 2.686132 -0.861245 1.003537 53 8 0 4.824302 -0.267340 0.281284 54 8 0 3.427140 0.262965 -1.865974 55 1 0 4.308772 0.583615 -1.607547 56 8 0 1.722532 -2.891452 -1.323277 57 1 0 1.419402 -2.992916 -0.404342 58 6 0 0.698801 0.511533 1.536163 59 8 0 0.608273 0.047694 2.775186 60 8 0 -0.078528 1.389823 1.187829 61 6 0 1.315247 -1.087642 3.339121 62 1 0 1.209121 -1.960820 2.696304 63 1 0 2.367045 -0.851059 3.496382 64 1 0 0.818439 -1.256032 4.294857 65 6 0 7.211825 -0.581526 0.516251 66 6 0 7.528628 1.720696 1.043886 67 6 0 6.212320 1.799611 1.838477 68 6 0 5.818047 0.404591 2.371158 69 6 0 5.855481 -0.620982 1.225663 70 1 0 7.983488 -0.864946 1.249614 71 1 0 5.429711 2.138865 1.152636 72 1 0 6.543289 0.101793 3.135484 73 1 0 5.666035 -1.625075 1.617524 74 1 0 7.711313 2.659395 0.511801 75 8 0 7.479428 0.731582 0.020302 76 8 0 8.549273 1.458890 1.985180 77 1 0 9.405466 1.703730 1.600833 78 8 0 6.305014 2.778498 2.847304 79 1 0 7.103733 2.573326 3.362826 80 8 0 4.554394 0.403332 3.005437 81 1 0 3.888155 0.391025 2.296528 82 6 0 7.271638 -1.581337 -0.648645 83 8 0 8.335390 -1.584971 -1.463660 84 8 0 6.391343 -2.396418 -0.823809 85 6 0 9.505001 -0.771667 -1.266590 86 1 0 10.291151 -1.266798 -1.837959 87 1 0 9.336439 0.236454 -1.647303 88 1 0 9.795404 -0.727715 -0.213144 89 6 0 -3.997605 2.192211 -4.420570 90 1 0 -5.041818 2.199861 -4.100374 91 1 0 -3.477021 3.077499 -4.051603 92 1 0 -3.932079 2.124398 -5.505270 93 19 0 -2.671944 1.624544 0.800808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1040408 0.0228226 0.0207198 Leave Link 202 at Thu Oct 23 08:26:45 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8761.1026643221 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:26:45 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 771 773 775 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:26:48 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:26:48 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.000002 0.000055 -0.000010 Rot= 1.000000 0.000003 0.000001 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 08:26:50 2014, MaxMem= 1048576000 cpu: 17.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09405410237 DIIS: error= 1.91D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09405410237 IErMin= 1 ErrMin= 1.91D-05 ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-07 BMatP= 7.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=1.54D-04 OVMax= 2.20D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.60D-06 CP: 1.00D+00 E= -3496.09405538631 Delta-E= -0.000001283932 Rises=F Damp=F DIIS: error= 2.92D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09405538631 IErMin= 2 ErrMin= 2.92D-06 ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 7.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-01 0.106D+01 Coeff: -0.611D-01 0.106D+01 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=2.09D-05 DE=-1.28D-06 OVMax= 3.36D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.86D-07 CP: 1.00D+00 1.07D+00 E= -3496.09405539049 Delta-E= -0.000000004185 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.09405539049 IErMin= 3 ErrMin= 1.80D-06 ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-01 0.612D+00 0.435D+00 Coeff: -0.463D-01 0.612D+00 0.435D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=1.70D-05 DE=-4.19D-09 OVMax= 3.09D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.89D-08 CP: 1.00D+00 1.08D+00 4.72D-01 E= -3496.09405540399 Delta-E= -0.000000013495 Rises=F Damp=F DIIS: error= 5.40D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09405540399 IErMin= 4 ErrMin= 5.40D-07 ErrMax= 5.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-01 0.181D+00 0.239D+00 0.595D+00 Coeff: -0.153D-01 0.181D+00 0.239D+00 0.595D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=4.85D-08 MaxDP=4.54D-06 DE=-1.35D-08 OVMax= 1.45D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.56D-08 CP: 1.00D+00 1.09D+00 5.34D-01 6.90D-01 E= -3496.09405540477 Delta-E= -0.000000000788 Rises=F Damp=F DIIS: error= 3.01D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09405540477 IErMin= 5 ErrMin= 3.01D-07 ErrMax= 3.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-02 0.631D-01 0.118D+00 0.388D+00 0.437D+00 Coeff: -0.571D-02 0.631D-01 0.118D+00 0.388D+00 0.437D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=1.69D-06 DE=-7.88D-10 OVMax= 5.38D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.09D+00 5.41D-01 7.66D-01 5.69D-01 E= -3496.09405540503 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 7.05D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09405540503 IErMin= 6 ErrMin= 7.05D-08 ErrMax= 7.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 2.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-03 0.111D-02 0.214D-01 0.103D+00 0.218D+00 0.657D+00 Coeff: -0.413D-03 0.111D-02 0.214D-01 0.103D+00 0.218D+00 0.657D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=5.32D-09 MaxDP=5.58D-07 DE=-2.55D-10 OVMax= 7.77D-07 SCF Done: E(RB3LYP) = -3496.09405541 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0075 KE= 3.470113228457D+03 PE=-2.569572109857D+04 EE= 9.968411150387D+03 Leave Link 502 at Thu Oct 23 08:29:12 2014, MaxMem= 1048576000 cpu: 1132.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 08:29:13 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:29:13 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 08:30:25 2014, MaxMem= 1048576000 cpu: 571.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.74364624D+00 9.75450646D-01 3.21810967D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014012 0.000009855 -0.000008114 2 6 -0.000005497 0.000001527 -0.000008563 3 6 -0.000008694 -0.000006052 0.000010671 4 6 -0.000001650 -0.000011237 0.000002090 5 6 0.000005281 -0.000001011 0.000005470 6 1 0.000002271 -0.000000442 0.000000412 7 1 -0.000000614 0.000000722 -0.000000373 8 1 0.000000116 0.000001790 -0.000000083 9 1 0.000001182 0.000000441 0.000001807 10 8 0.000012732 -0.000002961 0.000005153 11 8 -0.000000972 -0.000003928 0.000000677 12 8 0.000004460 0.000006928 -0.000007092 13 1 -0.000000700 0.000000595 0.000001525 14 8 0.000002425 0.000008491 -0.000006308 15 1 0.000001097 0.000000995 0.000002055 16 6 -0.000014005 0.000009998 -0.000006162 17 8 0.000006307 -0.000010125 0.000005318 18 8 0.000002264 -0.000000865 -0.000007923 19 6 0.000000794 0.000008860 -0.000001351 20 1 0.000000523 0.000002567 -0.000002651 21 1 -0.000000195 0.000002332 -0.000002014 22 1 0.000000679 0.000001457 -0.000002845 23 6 -0.000022182 -0.000015439 0.000005655 24 6 -0.000007597 -0.000000173 0.000001189 25 6 -0.000013712 -0.000005922 0.000005083 26 6 0.000003984 -0.000003607 0.000004448 27 6 0.000012380 0.000010650 -0.000008237 28 1 0.000001715 -0.000000580 -0.000001240 29 1 0.000000345 0.000000547 0.000002252 30 1 -0.000001494 0.000000020 0.000001635 31 1 0.000001957 -0.000002191 0.000001581 32 1 0.000002666 -0.000001493 0.000004259 33 8 0.000005621 0.000005014 -0.000002593 34 8 -0.000001705 0.000002587 -0.000000119 35 8 0.000008319 0.000002509 -0.000000500 36 1 0.000002063 -0.000003412 -0.000006150 37 8 0.000002786 0.000000050 0.000007651 38 1 -0.000003477 -0.000000254 -0.000000417 39 6 0.000020895 0.000005743 -0.000001216 40 8 -0.000005875 0.000000679 0.000001914 41 8 -0.000010723 -0.000005693 0.000003622 42 6 0.000004305 0.000009368 0.000005164 43 6 -0.000020815 -0.000006339 0.000006709 44 6 0.000000174 -0.000003456 -0.000002053 45 6 0.000001979 0.000011462 -0.000000076 46 6 0.000000718 -0.000002056 0.000000098 47 1 -0.000000480 0.000000995 -0.000002522 48 1 -0.000001765 -0.000002225 0.000000724 49 1 0.000000495 -0.000001911 0.000000930 50 1 0.000000899 0.000000379 -0.000001143 51 1 0.000001245 0.000002675 0.000003757 52 8 0.000009696 -0.000011609 -0.000008048 53 8 0.000008262 0.000006917 0.000010781 54 8 -0.000004084 -0.000001728 -0.000001352 55 1 0.000000123 -0.000000412 0.000001291 56 8 -0.000001616 -0.000012617 0.000001231 57 1 -0.000000532 0.000003427 0.000004163 58 6 -0.000006666 -0.000007444 -0.000005947 59 8 -0.000002174 0.000004005 -0.000003117 60 8 0.000005086 0.000005909 0.000003003 61 6 0.000006317 -0.000001792 0.000002779 62 1 -0.000001479 0.000002474 0.000000276 63 1 -0.000000981 0.000002869 0.000000415 64 1 0.000000353 0.000002438 0.000000721 65 6 -0.000000018 -0.000001882 -0.000000290 66 6 0.000002959 0.000002799 -0.000001816 67 6 -0.000001697 0.000000461 0.000003142 68 6 0.000002273 -0.000000026 -0.000004233 69 6 0.000000241 0.000001819 -0.000006117 70 1 0.000001355 -0.000000513 -0.000000491 71 1 0.000000479 -0.000000184 -0.000000142 72 1 -0.000001038 0.000000394 0.000000674 73 1 0.000000895 0.000001155 0.000001785 74 1 0.000000198 -0.000000473 -0.000001155 75 8 -0.000004244 0.000001688 0.000003678 76 8 -0.000001003 -0.000001419 -0.000002732 77 1 0.000000665 0.000000566 -0.000000422 78 8 -0.000000203 0.000001593 -0.000003639 79 1 0.000000047 0.000000837 -0.000000925 80 8 -0.000003297 0.000004075 0.000003007 81 1 -0.000001024 0.000000578 -0.000001481 82 6 0.000004212 0.000006190 -0.000003272 83 8 0.000000972 -0.000011320 0.000008013 84 8 -0.000002231 -0.000001260 0.000000061 85 6 -0.000000403 0.000003002 -0.000005584 86 1 -0.000001062 -0.000001757 -0.000000323 87 1 0.000000867 -0.000002667 0.000002193 88 1 0.000000975 -0.000002788 0.000000807 89 6 0.000003448 -0.000005370 -0.000003612 90 1 -0.000000788 -0.000001536 -0.000000996 91 1 0.000000174 -0.000001684 -0.000001553 92 1 -0.000000559 -0.000002579 -0.000000409 93 19 0.000008987 0.000000000 -0.000002471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022182 RMS 0.000005050 Leave Link 716 at Thu Oct 23 08:30:25 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000022511 RMS 0.000003467 Search for a local minimum. Step number 72 out of a maximum of 535 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34667D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 DE= -6.93D-08 DEPred=-4.15D-08 R= 1.67D+00 Trust test= 1.67D+00 RLast= 3.79D-03 DXMaxT set to 4.28D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 0 1 0 ITU= 0 0 1 1 0 1 -1 1 0 1 0 1 1 0 -1 1 1 1 1 1 ITU= -1 0 0 0 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00098 0.00166 0.00190 0.00301 0.00364 Eigenvalues --- 0.00462 0.00526 0.00545 0.00580 0.00619 Eigenvalues --- 0.00640 0.00697 0.00776 0.00824 0.00964 Eigenvalues --- 0.01095 0.01242 0.01306 0.01336 0.01382 Eigenvalues --- 0.01457 0.01474 0.01509 0.01560 0.01577 Eigenvalues --- 0.01613 0.01627 0.01676 0.01696 0.01774 Eigenvalues --- 0.01853 0.01958 0.02049 0.02081 0.02162 Eigenvalues --- 0.02235 0.02289 0.02360 0.02467 0.02557 Eigenvalues --- 0.02889 0.02994 0.03040 0.03252 0.03329 Eigenvalues --- 0.03569 0.03669 0.03730 0.04143 0.04299 Eigenvalues --- 0.04403 0.04516 0.04585 0.04634 0.04643 Eigenvalues --- 0.04735 0.04806 0.04854 0.04892 0.05015 Eigenvalues --- 0.05037 0.05111 0.05314 0.05365 0.05388 Eigenvalues --- 0.05396 0.05427 0.05539 0.05550 0.05668 Eigenvalues --- 0.05696 0.05851 0.06014 0.06070 0.06249 Eigenvalues --- 0.06425 0.06581 0.06613 0.06703 0.06772 Eigenvalues --- 0.06832 0.06919 0.07025 0.07092 0.07124 Eigenvalues --- 0.07219 0.07349 0.07529 0.07634 0.07662 Eigenvalues --- 0.07843 0.07882 0.07914 0.08331 0.08734 Eigenvalues --- 0.08983 0.09184 0.09314 0.09482 0.10176 Eigenvalues --- 0.10219 0.10300 0.10318 0.10355 0.10526 Eigenvalues --- 0.10635 0.10768 0.10819 0.10860 0.10967 Eigenvalues --- 0.11272 0.12005 0.12177 0.12741 0.13183 Eigenvalues --- 0.13732 0.14734 0.14979 0.15315 0.15647 Eigenvalues --- 0.15787 0.15907 0.15927 0.15962 0.15981 Eigenvalues --- 0.15988 0.15997 0.16001 0.16002 0.16006 Eigenvalues --- 0.16013 0.16020 0.16024 0.16050 0.16055 Eigenvalues --- 0.16070 0.16102 0.16124 0.16199 0.16311 Eigenvalues --- 0.16486 0.17053 0.17281 0.17673 0.18042 Eigenvalues --- 0.18339 0.18656 0.18900 0.18988 0.19669 Eigenvalues --- 0.19887 0.20136 0.20305 0.20534 0.21091 Eigenvalues --- 0.21393 0.21818 0.22301 0.22531 0.23189 Eigenvalues --- 0.23653 0.24082 0.24595 0.24921 0.24964 Eigenvalues --- 0.25129 0.25400 0.25429 0.25537 0.25683 Eigenvalues --- 0.25858 0.26054 0.26335 0.26424 0.26560 Eigenvalues --- 0.26809 0.26939 0.27132 0.27448 0.27886 Eigenvalues --- 0.28440 0.28623 0.29110 0.29399 0.29842 Eigenvalues --- 0.30231 0.30591 0.31278 0.31329 0.31380 Eigenvalues --- 0.31475 0.31534 0.31662 0.31673 0.31719 Eigenvalues --- 0.31762 0.31781 0.31837 0.31903 0.31946 Eigenvalues --- 0.31956 0.32004 0.32117 0.32202 0.32224 Eigenvalues --- 0.32653 0.33569 0.33791 0.34025 0.34053 Eigenvalues --- 0.34057 0.34069 0.34171 0.34209 0.34243 Eigenvalues --- 0.34247 0.34253 0.34314 0.34374 0.34385 Eigenvalues --- 0.34512 0.36679 0.37209 0.37931 0.38849 Eigenvalues --- 0.39341 0.39898 0.40192 0.40901 0.41624 Eigenvalues --- 0.42038 0.42346 0.42541 0.42882 0.43126 Eigenvalues --- 0.43388 0.43594 0.43777 0.44220 0.44260 Eigenvalues --- 0.44481 0.45627 0.45766 0.45926 0.45990 Eigenvalues --- 0.46314 0.46613 0.47189 0.49738 0.50092 Eigenvalues --- 0.51628 0.52918 0.53631 0.54157 0.55420 Eigenvalues --- 0.55696 0.56419 0.57516 0.57668 0.57733 Eigenvalues --- 0.58066 0.58134 0.58236 0.58310 0.63380 Eigenvalues --- 0.70822 0.73380 0.75228 0.94299 0.96346 Eigenvalues --- 0.97622 1.08724 3.03726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-9.90582215D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.52D-07 SmlDif= 1.00D-05 RMS Error= 0.9121081377D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.38507 -0.12540 -0.54480 0.26492 0.02021 Iteration 1 RMS(Cart)= 0.00029638 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 1.15D-03 DCOld= 1.00D+10 DXMaxT= 4.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53631 -0.00001 0.00000 0.00000 -0.00001 2.53630 R2 2.59147 0.00000 0.00002 0.00001 0.00003 2.59150 R3 2.82341 0.00000 -0.00001 0.00000 -0.00001 2.82339 R4 7.10787 0.00000 0.00024 0.00013 0.00037 7.10824 R5 2.88841 0.00000 0.00001 -0.00001 0.00000 2.88841 R6 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 R7 2.75459 0.00000 0.00001 0.00001 0.00002 2.75462 R8 2.62182 0.00000 -0.00001 0.00000 0.00000 2.62182 R9 2.91646 0.00000 0.00000 0.00000 -0.00001 2.91645 R10 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R11 2.68144 0.00001 -0.00003 0.00002 -0.00001 2.68143 R12 2.85361 0.00000 -0.00001 0.00001 0.00000 2.85361 R13 2.07730 0.00000 0.00000 0.00000 0.00000 2.07731 R14 2.69697 -0.00001 -0.00001 -0.00001 -0.00002 2.69695 R15 2.04925 0.00000 0.00000 0.00000 0.00001 2.04925 R16 2.70140 -0.00001 -0.00004 0.00001 -0.00003 2.70137 R17 1.83887 0.00000 0.00000 0.00000 0.00000 1.83887 R18 1.83391 0.00000 0.00000 0.00000 0.00000 1.83391 R19 2.51403 -0.00001 -0.00002 0.00000 -0.00002 2.51401 R20 2.30925 0.00000 0.00001 0.00000 0.00001 2.30926 R21 6.80699 0.00001 0.00012 0.00007 0.00020 6.80719 R22 2.73379 0.00000 0.00001 0.00000 0.00001 2.73381 R23 5.20198 0.00000 -0.00007 -0.00001 -0.00009 5.20189 R24 2.05741 0.00000 0.00000 0.00000 0.00000 2.05740 R25 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R26 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R27 2.92183 -0.00002 -0.00003 -0.00002 -0.00005 2.92178 R28 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 R29 2.69884 0.00000 0.00004 -0.00001 0.00003 2.69887 R30 2.87532 0.00000 0.00000 -0.00001 0.00000 2.87531 R31 2.91236 0.00001 0.00000 0.00000 0.00001 2.91237 R32 2.07067 0.00000 0.00000 0.00000 0.00000 2.07067 R33 2.69458 0.00000 0.00002 0.00001 0.00003 2.69461 R34 2.69108 0.00000 -0.00002 -0.00001 -0.00002 2.69105 R35 2.94957 0.00000 -0.00001 0.00000 -0.00001 2.94956 R36 2.07921 0.00000 0.00000 0.00000 -0.00001 2.07920 R37 2.67174 0.00001 0.00002 0.00000 0.00003 2.67177 R38 2.91578 0.00000 0.00002 0.00000 0.00002 2.91580 R39 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 R40 2.67081 0.00000 -0.00001 0.00000 -0.00001 2.67080 R41 2.05937 0.00000 0.00001 -0.00001 0.00000 2.05937 R42 2.71861 0.00000 0.00000 0.00001 0.00001 2.71862 R43 1.85802 0.00000 0.00000 0.00000 0.00000 1.85802 R44 1.83310 0.00000 0.00000 0.00000 0.00000 1.83310 R45 2.50799 0.00000 -0.00001 0.00000 -0.00001 2.50798 R46 2.30720 0.00000 0.00000 0.00000 0.00001 2.30721 R47 2.73449 0.00000 -0.00001 0.00000 -0.00001 2.73448 R48 2.91595 0.00000 0.00001 0.00001 0.00002 2.91597 R49 2.06862 0.00000 -0.00001 0.00000 -0.00001 2.06861 R50 2.69393 0.00000 0.00003 -0.00001 0.00002 2.69396 R51 2.89702 0.00000 -0.00002 0.00000 -0.00002 2.89700 R52 2.91158 0.00000 0.00000 0.00002 0.00002 2.91160 R53 2.06127 0.00000 0.00000 0.00000 -0.00001 2.06126 R54 2.71819 -0.00002 -0.00004 -0.00001 -0.00005 2.71814 R55 2.65153 0.00001 0.00003 0.00001 0.00004 2.65157 R56 2.89568 -0.00001 0.00000 -0.00001 -0.00001 2.89568 R57 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 R58 2.68458 0.00000 -0.00002 0.00000 -0.00001 2.68457 R59 2.95396 0.00000 0.00003 -0.00001 0.00002 2.95398 R60 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R61 2.70440 0.00001 -0.00001 0.00002 0.00001 2.70441 R62 2.05402 0.00000 0.00000 0.00000 0.00000 2.05401 R63 2.72556 0.00000 -0.00004 0.00000 -0.00003 2.72553 R64 1.83885 0.00000 0.00000 0.00000 0.00000 1.83885 R65 1.83860 0.00000 0.00001 0.00000 0.00001 1.83861 R66 2.50595 0.00000 0.00001 0.00000 0.00001 2.50596 R67 2.31209 0.00000 0.00000 0.00000 0.00000 2.31209 R68 2.74292 0.00000 0.00004 0.00000 0.00004 2.74296 R69 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R70 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R71 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 R72 2.89350 0.00000 0.00001 0.00001 0.00001 2.89351 R73 2.08180 0.00000 0.00000 0.00000 0.00000 2.08180 R74 2.70028 0.00000 0.00001 0.00000 0.00001 2.70028 R75 2.90317 0.00000 -0.00001 0.00001 0.00000 2.90316 R76 2.90936 0.00000 0.00001 0.00000 0.00001 2.90937 R77 2.06806 0.00000 0.00000 0.00000 0.00000 2.06806 R78 2.69144 0.00000 0.00000 0.00000 0.00000 2.69145 R79 2.67000 0.00000 -0.00001 0.00000 -0.00001 2.66999 R80 2.91856 0.00000 0.00000 0.00000 0.00000 2.91856 R81 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 R82 2.66213 0.00000 0.00000 0.00000 -0.00001 2.66213 R83 2.90635 0.00000 0.00001 0.00000 0.00001 2.90636 R84 2.07169 0.00000 0.00000 0.00000 0.00000 2.07169 R85 2.67189 0.00000 0.00002 0.00000 0.00002 2.67191 R86 2.06806 0.00000 0.00000 0.00000 0.00000 2.06806 R87 1.83287 0.00000 0.00000 0.00000 0.00000 1.83288 R88 1.83781 0.00000 0.00000 0.00000 0.00000 1.83781 R89 1.83856 0.00000 0.00000 0.00000 0.00000 1.83856 R90 2.53239 0.00000 0.00000 0.00000 -0.00001 2.53239 R91 2.29114 0.00000 0.00000 0.00000 0.00000 2.29114 R92 2.71772 0.00000 -0.00001 0.00000 -0.00001 2.71771 R93 2.06114 0.00000 0.00000 0.00000 0.00000 2.06114 R94 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R95 2.06665 0.00000 0.00000 0.00000 0.00000 2.06665 R96 2.06401 0.00000 0.00000 0.00000 0.00000 2.06402 R97 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R98 2.05752 0.00000 0.00000 0.00000 0.00000 2.05751 A1 2.15294 0.00000 -0.00002 0.00001 -0.00001 2.15293 A2 2.19840 0.00000 0.00002 -0.00001 0.00001 2.19841 A3 2.75626 0.00000 0.00001 0.00007 0.00008 2.75633 A4 1.93002 0.00000 -0.00001 0.00000 0.00000 1.93002 A5 0.68978 -0.00001 0.00002 0.00000 0.00002 0.68980 A6 1.91038 0.00000 0.00003 -0.00002 0.00001 1.91039 A7 1.87668 0.00000 0.00000 -0.00001 -0.00001 1.87667 A8 2.08682 0.00002 -0.00001 0.00003 0.00002 2.08685 A9 1.87319 0.00001 0.00000 -0.00002 -0.00002 1.87318 A10 1.90111 -0.00001 -0.00001 -0.00004 -0.00004 1.90107 A11 1.80266 -0.00001 -0.00001 0.00005 0.00004 1.80270 A12 1.87554 0.00000 -0.00001 -0.00001 -0.00002 1.87552 A13 1.92879 0.00000 0.00001 0.00000 0.00001 1.92880 A14 1.94678 0.00000 -0.00002 0.00000 -0.00002 1.94675 A15 1.87904 0.00000 -0.00001 0.00001 0.00000 1.87904 A16 1.95195 0.00000 0.00003 -0.00001 0.00002 1.95197 A17 1.88103 0.00000 0.00000 0.00001 0.00001 1.88104 A18 1.93192 0.00000 0.00000 -0.00001 -0.00002 1.93191 A19 1.87008 0.00000 -0.00001 0.00001 -0.00001 1.87007 A20 1.84611 0.00000 0.00001 0.00001 0.00001 1.84612 A21 1.91128 0.00000 -0.00001 -0.00001 -0.00002 1.91126 A22 1.96295 0.00000 0.00001 0.00001 0.00002 1.96297 A23 1.93857 0.00000 0.00001 0.00000 0.00001 1.93858 A24 2.11801 0.00000 0.00003 0.00000 0.00003 2.11804 A25 2.07471 0.00000 0.00000 -0.00001 -0.00001 2.07471 A26 2.09034 0.00000 -0.00003 0.00000 -0.00002 2.09031 A27 2.01479 0.00000 -0.00003 -0.00003 -0.00006 2.01473 A28 2.18707 0.00002 0.00003 0.00002 0.00004 2.18711 A29 1.88562 0.00000 0.00000 -0.00001 0.00000 1.88561 A30 1.90345 0.00000 0.00000 0.00001 0.00000 1.90345 A31 1.96851 0.00000 0.00003 0.00001 0.00003 1.96854 A32 2.14106 -0.00001 -0.00004 0.00000 -0.00004 2.14102 A33 2.17351 0.00000 0.00001 0.00000 0.00000 2.17351 A34 2.83254 0.00000 -0.00004 0.00003 -0.00001 2.83253 A35 2.03000 0.00000 0.00001 0.00000 0.00001 2.03000 A36 1.83520 0.00000 -0.00001 0.00000 0.00000 1.83520 A37 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A38 1.92155 0.00000 0.00000 0.00000 0.00000 1.92154 A39 1.93498 0.00000 0.00000 0.00000 0.00000 1.93498 A40 1.93503 0.00000 0.00001 0.00000 0.00001 1.93504 A41 1.91522 0.00000 0.00001 0.00000 0.00001 1.91522 A42 1.89672 0.00000 0.00000 -0.00001 0.00000 1.89672 A43 1.89406 0.00000 0.00002 0.00001 0.00003 1.89409 A44 1.95995 0.00000 0.00003 0.00001 0.00004 1.96000 A45 1.92881 0.00000 -0.00003 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0.00020 0.00014 0.00035 -2.55596 D184 2.17538 0.00000 -0.00011 -0.00001 -0.00013 2.17525 D185 -2.01538 0.00000 -0.00012 -0.00001 -0.00013 -2.01551 D186 0.07336 0.00000 -0.00013 -0.00002 -0.00015 0.07321 D187 -0.12966 0.00000 0.00010 0.00005 0.00015 -0.12951 D188 3.00453 0.00001 0.00004 0.00008 0.00012 3.00465 D189 -0.88056 0.00000 -0.00006 -0.00002 -0.00009 -0.88064 D190 1.26817 0.00000 -0.00006 -0.00002 -0.00008 1.26809 D191 -2.94751 0.00000 -0.00007 -0.00002 -0.00009 -2.94760 D192 -3.13068 0.00000 -0.00002 0.00001 -0.00001 -3.13069 D193 1.08832 0.00000 -0.00003 0.00002 -0.00001 1.08831 D194 -1.03341 0.00000 0.00001 0.00001 0.00002 -1.03338 D195 1.06150 0.00000 -0.00001 0.00001 0.00000 1.06151 D196 -1.00268 0.00000 -0.00002 0.00002 0.00000 -1.00268 D197 -3.12441 0.00000 0.00002 0.00002 0.00004 -3.12437 D198 -1.06183 0.00000 0.00000 0.00000 0.00000 -1.06183 D199 -3.12602 0.00000 -0.00001 0.00000 0.00000 -3.12602 D200 1.03544 0.00000 0.00003 0.00000 0.00003 1.03547 D201 1.05686 0.00000 0.00005 0.00000 0.00005 1.05691 D202 -1.01442 0.00000 0.00005 0.00001 0.00005 -1.01437 D203 -3.07709 0.00000 0.00004 0.00002 0.00007 -3.07702 D204 3.02428 0.00000 0.00000 0.00009 0.00010 3.02438 D205 -0.15528 0.00000 -0.00003 0.00012 0.00009 -0.15519 D206 -1.19296 0.00000 0.00002 0.00008 0.00011 -1.19285 D207 1.91066 0.00000 0.00000 0.00011 0.00010 1.91077 D208 0.88701 0.00000 0.00002 0.00008 0.00010 0.88710 D209 -2.29255 0.00000 -0.00001 0.00010 0.00009 -2.29246 D210 2.95693 0.00000 -0.00004 0.00005 0.00001 2.95694 D211 0.89630 0.00000 -0.00004 0.00006 0.00002 0.89632 D212 -1.12210 0.00000 -0.00004 0.00007 0.00002 -1.12207 D213 0.92789 0.00000 -0.00003 0.00004 0.00001 0.92791 D214 -1.13273 0.00000 -0.00003 0.00005 0.00002 -1.13272 D215 3.13205 0.00000 -0.00003 0.00006 0.00003 3.13208 D216 -1.21626 0.00000 -0.00005 0.00008 0.00003 -1.21624 D217 3.00629 0.00000 -0.00006 0.00009 0.00003 3.00633 D218 0.98790 0.00000 -0.00006 0.00010 0.00004 0.98794 D219 -1.02571 0.00000 -0.00002 -0.00003 -0.00005 -1.02576 D220 -3.11566 0.00000 -0.00001 -0.00004 -0.00005 -3.11571 D221 1.06247 0.00000 -0.00001 -0.00005 -0.00006 1.06240 D222 -2.79913 0.00000 0.00001 0.00003 0.00004 -2.79908 D223 -0.69779 0.00000 0.00000 0.00006 0.00006 -0.69773 D224 1.33860 0.00000 0.00000 0.00006 0.00006 1.33867 D225 -0.88493 0.00000 0.00003 -0.00001 0.00002 -0.88491 D226 1.18687 0.00000 0.00004 -0.00001 0.00003 1.18690 D227 -3.04866 0.00000 0.00003 -0.00001 0.00001 -3.04865 D228 1.16942 0.00000 0.00003 -0.00001 0.00001 1.16944 D229 -3.04197 0.00000 0.00004 -0.00002 0.00003 -3.04194 D230 -0.99431 0.00000 0.00003 -0.00002 0.00001 -0.99430 D231 -3.05952 0.00000 0.00003 -0.00003 0.00001 -3.05952 D232 -0.98773 0.00000 0.00005 -0.00003 0.00002 -0.98771 D233 1.05993 0.00000 0.00003 -0.00003 0.00000 1.05993 D234 -0.92595 0.00000 -0.00008 -0.00002 -0.00009 -0.92604 D235 1.24923 0.00000 -0.00008 0.00000 -0.00008 1.24915 D236 -2.95963 0.00000 -0.00007 -0.00001 -0.00009 -2.95972 D237 -1.14619 0.00000 -0.00001 -0.00003 -0.00004 -1.14623 D238 0.92883 0.00000 0.00000 -0.00002 -0.00003 0.92881 D239 3.05180 0.00000 -0.00003 -0.00002 -0.00005 3.05175 D240 3.06386 0.00000 -0.00003 -0.00003 -0.00005 3.06380 D241 -1.14431 0.00000 -0.00002 -0.00002 -0.00004 -1.14435 D242 0.97865 0.00000 -0.00004 -0.00002 -0.00006 0.97860 D243 1.03525 0.00000 -0.00002 -0.00003 -0.00005 1.03520 D244 3.11027 0.00000 -0.00001 -0.00002 -0.00003 3.11024 D245 -1.04995 0.00000 -0.00003 -0.00002 -0.00005 -1.05000 D246 1.37237 0.00000 0.00007 0.00002 0.00009 1.37246 D247 -0.78185 0.00000 0.00005 0.00002 0.00008 -0.78178 D248 -2.83672 0.00000 0.00006 0.00002 0.00008 -2.83664 D249 0.08901 0.00000 -0.00006 0.00002 -0.00005 0.08896 D250 -3.01543 0.00000 -0.00004 0.00000 -0.00004 -3.01547 D251 2.77707 0.00000 0.00006 0.00002 0.00009 2.77715 D252 -1.43026 0.00000 0.00007 0.00002 0.00009 -1.43018 D253 0.71041 0.00000 0.00006 0.00002 0.00008 0.71049 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001149 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-2.146139D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3422 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3713 -DE/DX = 0.0 ! ! R3 R(1,16) 1.4941 -DE/DX = 0.0 ! ! R4 R(1,93) 3.7613 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5285 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0956 -DE/DX = 0.0 ! ! R7 R(2,10) 1.4577 -DE/DX = 0.0 ! ! R8 R(2,11) 1.3874 -DE/DX = 0.0 ! ! R9 R(3,4) 1.5433 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0929 -DE/DX = 0.0 ! ! R11 R(3,12) 1.419 -DE/DX = 0.0 ! ! R12 R(4,5) 1.5101 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0993 -DE/DX = 0.0 ! ! R14 R(4,14) 1.4272 -DE/DX = 0.0 ! ! R15 R(5,8) 1.0844 -DE/DX = 0.0 ! ! R16 R(11,27) 1.4295 -DE/DX = 0.0 ! ! R17 R(12,13) 0.9731 -DE/DX = 0.0 ! ! R18 R(14,15) 0.9705 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3304 -DE/DX = 0.0 ! ! R20 R(16,18) 1.222 -DE/DX = 0.0 ! ! R21 R(16,93) 3.6021 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4467 -DE/DX = 0.0 ! ! R23 R(18,93) 2.7528 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0887 -DE/DX = 0.0 ! ! R25 R(19,21) 1.092 -DE/DX = 0.0 ! ! R26 R(19,22) 1.0922 -DE/DX = 0.0 ! ! R27 R(23,27) 1.5462 -DE/DX = 0.0 ! ! R28 R(23,28) 1.0946 -DE/DX = 0.0 ! ! R29 R(23,33) 1.4282 -DE/DX = 0.0 ! ! R30 R(23,39) 1.5216 -DE/DX = 0.0 ! ! R31 R(24,25) 1.5412 -DE/DX = 0.0 ! ! R32 R(24,32) 1.0958 -DE/DX = 0.0 ! ! R33 R(24,33) 1.4259 -DE/DX = 0.0 ! ! R34 R(24,34) 1.4241 -DE/DX = 0.0 ! ! R35 R(25,26) 1.5608 -DE/DX = 0.0 ! ! R36 R(25,29) 1.1003 -DE/DX = 0.0 ! ! R37 R(25,35) 1.4138 -DE/DX = 0.0 ! ! R38 R(26,27) 1.543 -DE/DX = 0.0 ! ! R39 R(26,30) 1.0987 -DE/DX = 0.0 ! ! R40 R(26,37) 1.4133 -DE/DX = 0.0 ! ! R41 R(27,31) 1.0898 -DE/DX = 0.0 ! ! R42 R(34,46) 1.4386 -DE/DX = 0.0 ! ! R43 R(35,36) 0.9832 -DE/DX = 0.0 ! ! R44 R(37,38) 0.97 -DE/DX = 0.0 ! ! R45 R(39,40) 1.3272 -DE/DX = 0.0 ! ! R46 R(39,41) 1.2209 -DE/DX = 0.0 ! ! R47 R(40,89) 1.447 -DE/DX = 0.0 ! ! R48 R(42,46) 1.5431 -DE/DX = 0.0 ! ! R49 R(42,47) 1.0947 -DE/DX = 0.0 ! ! R50 R(42,52) 1.4256 -DE/DX = 0.0 ! ! R51 R(42,58) 1.533 -DE/DX = 0.0 ! ! R52 R(43,44) 1.5407 -DE/DX = 0.0 ! ! R53 R(43,51) 1.0908 -DE/DX = 0.0 ! ! R54 R(43,52) 1.4384 -DE/DX = 0.0 ! ! R55 R(43,53) 1.4031 -DE/DX = 0.0 ! ! R56 R(44,45) 1.5323 -DE/DX = 0.0 ! ! R57 R(44,48) 1.0967 -DE/DX = 0.0 ! ! R58 R(44,54) 1.4206 -DE/DX = 0.0 ! ! R59 R(45,46) 1.5632 -DE/DX = 0.0 ! ! R60 R(45,49) 1.0927 -DE/DX = 0.0 ! ! R61 R(45,56) 1.4311 -DE/DX = 0.0 ! ! R62 R(46,50) 1.0869 -DE/DX = 0.0 ! ! R63 R(53,69) 1.4423 -DE/DX = 0.0 ! ! R64 R(54,55) 0.9731 -DE/DX = 0.0 ! ! R65 R(56,57) 0.9729 -DE/DX = 0.0 ! ! R66 R(58,59) 1.3261 -DE/DX = 0.0 ! ! R67 R(58,60) 1.2235 -DE/DX = 0.0 ! ! R68 R(59,61) 1.4515 -DE/DX = 0.0 ! ! R69 R(61,62) 1.0895 -DE/DX = 0.0 ! ! R70 R(61,63) 1.0895 -DE/DX = 0.0 ! ! R71 R(61,64) 1.0902 -DE/DX = 0.0 ! ! R72 R(65,69) 1.5312 -DE/DX = 0.0 ! ! R73 R(65,70) 1.1016 -DE/DX = 0.0 ! ! R74 R(65,75) 1.4289 -DE/DX = 0.0 ! ! R75 R(65,82) 1.5363 -DE/DX = 0.0 ! ! R76 R(66,67) 1.5396 -DE/DX = 0.0 ! ! R77 R(66,74) 1.0944 -DE/DX = 0.0 ! ! R78 R(66,75) 1.4243 -DE/DX = 0.0 ! ! R79 R(66,76) 1.4129 -DE/DX = 0.0 ! ! R80 R(67,68) 1.5444 -DE/DX = 0.0 ! ! R81 R(67,71) 1.0945 -DE/DX = 0.0 ! ! R82 R(67,78) 1.4087 -DE/DX = 0.0 ! ! R83 R(68,69) 1.538 -DE/DX = 0.0 ! ! R84 R(68,72) 1.0963 -DE/DX = 0.0 ! ! R85 R(68,80) 1.4139 -DE/DX = 0.0 ! ! R86 R(69,73) 1.0944 -DE/DX = 0.0 ! ! R87 R(76,77) 0.9699 -DE/DX = 0.0 ! ! R88 R(78,79) 0.9725 -DE/DX = 0.0 ! ! R89 R(80,81) 0.9729 -DE/DX = 0.0 ! ! R90 R(82,83) 1.3401 -DE/DX = 0.0 ! ! R91 R(82,84) 1.2124 -DE/DX = 0.0 ! ! R92 R(83,85) 1.4382 -DE/DX = 0.0 ! ! R93 R(85,86) 1.0907 -DE/DX = 0.0 ! ! R94 R(85,87) 1.0907 -DE/DX = 0.0 ! ! R95 R(85,88) 1.0936 -DE/DX = 0.0 ! ! R96 R(89,90) 1.0922 -DE/DX = 0.0 ! ! R97 R(89,91) 1.0913 -DE/DX = 0.0 ! ! R98 R(89,92) 1.0888 -DE/DX = 0.0 ! ! A1 A(5,1,10) 123.3545 -DE/DX = 0.0 ! ! A2 A(5,1,16) 125.9588 -DE/DX = 0.0 ! ! A3 A(5,1,93) 157.9218 -DE/DX = 0.0 ! ! A4 A(10,1,16) 110.5822 -DE/DX = 0.0 ! ! A5 A(10,1,93) 39.5214 -DE/DX = 0.0 ! ! A6 A(3,2,9) 109.4567 -DE/DX = 0.0 ! ! A7 A(3,2,10) 107.5257 -DE/DX = 0.0 ! ! A8 A(3,2,11) 119.5662 -DE/DX = 0.0 ! ! A9 A(9,2,10) 107.3261 -DE/DX = 0.0 ! ! A10 A(9,2,11) 108.9256 -DE/DX = 0.0 ! ! A11 A(10,2,11) 103.2849 -DE/DX = 0.0 ! ! A12 A(2,3,4) 107.4606 -DE/DX = 0.0 ! ! A13 A(2,3,6) 110.5114 -DE/DX = 0.0 ! ! A14 A(2,3,12) 111.5421 -DE/DX = 0.0 ! ! A15 A(4,3,6) 107.6608 -DE/DX = 0.0 ! ! A16 A(4,3,12) 111.8382 -DE/DX = 0.0 ! ! A17 A(6,3,12) 107.7752 -DE/DX = 0.0 ! ! A18 A(3,4,5) 110.6911 -DE/DX = 0.0 ! ! A19 A(3,4,7) 107.1477 -DE/DX = 0.0 ! ! A20 A(3,4,14) 105.7743 -DE/DX = 0.0 ! ! A21 A(5,4,7) 109.5084 -DE/DX = 0.0 ! ! A22 A(5,4,14) 112.4687 -DE/DX = 0.0 ! ! A23 A(7,4,14) 111.072 -DE/DX = 0.0 ! ! A24 A(1,5,4) 121.3529 -DE/DX = 0.0 ! ! A25 A(1,5,8) 118.8724 -DE/DX = 0.0 ! ! A26 A(4,5,8) 119.7675 -DE/DX = 0.0 ! ! A27 A(1,10,2) 115.4387 -DE/DX = 0.0 ! ! A28 A(2,11,27) 125.3097 -DE/DX = 0.0 ! ! A29 A(3,12,13) 108.0378 -DE/DX = 0.0 ! ! A30 A(4,14,15) 109.0595 -DE/DX = 0.0 ! ! A31 A(1,16,17) 112.7871 -DE/DX = 0.0 ! ! A32 A(1,16,18) 122.6736 -DE/DX = 0.0 ! ! A33 A(17,16,18) 124.533 -DE/DX = 0.0 ! ! A34 A(17,16,93) 162.2926 -DE/DX = 0.0 ! ! A35 A(16,17,19) 116.3103 -DE/DX = 0.0 ! ! A36 A(17,19,20) 105.1494 -DE/DX = 0.0 ! ! A37 A(17,19,21) 110.0456 -DE/DX = 0.0 ! ! A38 A(17,19,22) 110.0966 -DE/DX = 0.0 ! ! A39 A(20,19,21) 110.8659 -DE/DX = 0.0 ! ! A40 A(20,19,22) 110.8692 -DE/DX = 0.0 ! ! A41 A(21,19,22) 109.7339 -DE/DX = 0.0 ! ! A42 A(27,23,28) 108.6742 -DE/DX = 0.0 ! ! A43 A(27,23,33) 108.5217 -DE/DX = 0.0 ! ! A44 A(27,23,39) 112.297 -DE/DX = 0.0 ! ! A45 A(28,23,33) 110.5128 -DE/DX = 0.0 ! ! A46 A(28,23,39) 108.4852 -DE/DX = 0.0 ! ! A47 A(33,23,39) 108.3563 -DE/DX = 0.0 ! ! A48 A(25,24,32) 108.2124 -DE/DX = 0.0 ! ! A49 A(25,24,33) 113.1044 -DE/DX = 0.0 ! ! A50 A(25,24,34) 112.8848 -DE/DX = 0.0 ! ! A51 A(32,24,33) 108.6748 -DE/DX = 0.0 ! ! A52 A(32,24,34) 104.3154 -DE/DX = 0.0 ! ! A53 A(33,24,34) 109.199 -DE/DX = 0.0 ! ! A54 A(24,25,26) 111.1088 -DE/DX = 0.0 ! ! A55 A(24,25,29) 106.725 -DE/DX = 0.0 ! ! A56 A(24,25,35) 111.9901 -DE/DX = 0.0 ! ! A57 A(26,25,29) 107.8748 -DE/DX = 0.0 ! ! A58 A(26,25,35) 107.5115 -DE/DX = 0.0 ! ! A59 A(29,25,35) 111.5917 -DE/DX = 0.0 ! ! A60 A(25,26,27) 111.4451 -DE/DX = 0.0 ! ! A61 A(25,26,30) 105.1256 -DE/DX = 0.0 ! ! A62 A(25,26,37) 113.7682 -DE/DX = 0.0 ! ! A63 A(27,26,30) 107.4048 -DE/DX = 0.0 ! ! A64 A(27,26,37) 107.1763 -DE/DX = 0.0 ! ! A65 A(30,26,37) 111.8025 -DE/DX = 0.0 ! ! A66 A(11,27,23) 107.9695 -DE/DX = 0.0 ! ! A67 A(11,27,26) 108.1664 -DE/DX = 0.0 ! ! A68 A(11,27,31) 111.9442 -DE/DX = 0.0 ! ! A69 A(23,27,26) 106.3225 -DE/DX = 0.0 ! ! A70 A(23,27,31) 111.2452 -DE/DX = 0.0 ! ! A71 A(26,27,31) 110.9601 -DE/DX = 0.0 ! ! A72 A(23,33,24) 115.6426 -DE/DX = 0.0 ! ! A73 A(24,34,46) 121.0856 -DE/DX = 0.0 ! ! A74 A(25,35,36) 107.9944 -DE/DX = 0.0 ! ! A75 A(26,37,38) 108.1932 -DE/DX = 0.0 ! ! A76 A(23,39,40) 109.7252 -DE/DX = 0.0 ! ! A77 A(23,39,41) 125.3013 -DE/DX = 0.0 ! ! A78 A(40,39,41) 124.9433 -DE/DX = 0.0 ! ! A79 A(39,40,89) 117.3783 -DE/DX = 0.0 ! ! A80 A(46,42,47) 108.2754 -DE/DX = 0.0 ! ! A81 A(46,42,52) 110.3859 -DE/DX = 0.0 ! ! A82 A(46,42,58) 108.1525 -DE/DX = 0.0 ! ! A83 A(47,42,52) 110.3147 -DE/DX = 0.0 ! ! A84 A(47,42,58) 106.1115 -DE/DX = 0.0 ! ! A85 A(52,42,58) 113.3909 -DE/DX = 0.0 ! ! A86 A(44,43,51) 110.7647 -DE/DX = 0.0 ! ! A87 A(44,43,52) 112.5709 -DE/DX = 0.0 ! ! A88 A(44,43,53) 107.2818 -DE/DX = 0.0 ! ! A89 A(51,43,52) 105.1819 -DE/DX = 0.0 ! ! A90 A(51,43,53) 110.669 -DE/DX = 0.0 ! ! A91 A(52,43,53) 110.4203 -DE/DX = 0.0 ! ! A92 A(43,44,45) 111.3002 -DE/DX = 0.0 ! ! A93 A(43,44,48) 107.3112 -DE/DX = 0.0 ! ! A94 A(43,44,54) 111.5472 -DE/DX = 0.0 ! ! A95 A(45,44,48) 109.2198 -DE/DX = 0.0 ! ! A96 A(45,44,54) 106.2024 -DE/DX = 0.0 ! ! A97 A(48,44,54) 111.2855 -DE/DX = 0.0 ! ! A98 A(44,45,46) 111.533 -DE/DX = 0.0 ! ! A99 A(44,45,49) 107.6468 -DE/DX = 0.0 ! ! A100 A(44,45,56) 110.32 -DE/DX = 0.0 ! ! A101 A(46,45,49) 109.3153 -DE/DX = 0.0 ! ! A102 A(46,45,56) 111.4595 -DE/DX = 0.0 ! ! A103 A(49,45,56) 106.354 -DE/DX = 0.0 ! ! A104 A(34,46,42) 105.821 -DE/DX = 0.0 ! ! A105 A(34,46,45) 110.8378 -DE/DX = 0.0 ! ! A106 A(34,46,50) 109.9846 -DE/DX = 0.0 ! ! A107 A(42,46,45) 110.605 -DE/DX = 0.0 ! ! A108 A(42,46,50) 108.842 -DE/DX = 0.0 ! ! A109 A(45,46,50) 110.6256 -DE/DX = 0.0 ! ! A110 A(42,52,43) 114.6205 -DE/DX = 0.0 ! ! A111 A(43,53,69) 118.1171 -DE/DX = 0.0 ! ! A112 A(44,54,55) 106.1496 -DE/DX = 0.0 ! ! A113 A(45,56,57) 107.0768 -DE/DX = 0.0 ! ! A114 A(42,58,59) 125.2318 -DE/DX = 0.0 ! ! A115 A(42,58,60) 116.4906 -DE/DX = 0.0 ! ! A116 A(59,58,60) 118.2763 -DE/DX = 0.0 ! ! A117 A(58,59,61) 127.1105 -DE/DX = 0.0 ! ! A118 A(59,61,62) 110.5008 -DE/DX = 0.0 ! ! A119 A(59,61,63) 110.8821 -DE/DX = 0.0 ! ! A120 A(59,61,64) 103.8542 -DE/DX = 0.0 ! ! A121 A(62,61,63) 110.6863 -DE/DX = 0.0 ! ! A122 A(62,61,64) 110.4301 -DE/DX = 0.0 ! ! A123 A(63,61,64) 110.2996 -DE/DX = 0.0 ! ! A124 A(69,65,70) 107.7841 -DE/DX = 0.0 ! ! A125 A(69,65,75) 110.5105 -DE/DX = 0.0 ! ! A126 A(69,65,82) 111.6556 -DE/DX = 0.0 ! ! A127 A(70,65,75) 109.6508 -DE/DX = 0.0 ! ! A128 A(70,65,82) 108.0633 -DE/DX = 0.0 ! ! A129 A(75,65,82) 109.1221 -DE/DX = 0.0 ! ! A130 A(67,66,74) 110.4685 -DE/DX = 0.0 ! ! A131 A(67,66,75) 112.147 -DE/DX = 0.0 ! ! A132 A(67,66,76) 106.4558 -DE/DX = 0.0 ! ! A133 A(74,66,75) 104.598 -DE/DX = 0.0 ! ! A134 A(74,66,76) 111.2394 -DE/DX = 0.0 ! ! A135 A(75,66,76) 112.0283 -DE/DX = 0.0 ! ! A136 A(66,67,68) 110.4859 -DE/DX = 0.0 ! ! A137 A(66,67,71) 107.6874 -DE/DX = 0.0 ! ! A138 A(66,67,78) 110.4237 -DE/DX = 0.0 ! ! A139 A(68,67,71) 108.2739 -DE/DX = 0.0 ! ! A140 A(68,67,78) 113.4187 -DE/DX = 0.0 ! ! A141 A(71,67,78) 106.2843 -DE/DX = 0.0 ! ! A142 A(67,68,69) 109.8294 -DE/DX = 0.0 ! ! A143 A(67,68,72) 108.7272 -DE/DX = 0.0 ! ! A144 A(67,68,80) 112.5622 -DE/DX = 0.0 ! ! A145 A(69,68,72) 108.602 -DE/DX = 0.0 ! ! A146 A(69,68,80) 110.8107 -DE/DX = 0.0 ! ! A147 A(72,68,80) 106.1548 -DE/DX = 0.0 ! ! A148 A(53,69,65) 108.883 -DE/DX = 0.0 ! ! A149 A(53,69,68) 107.8649 -DE/DX = 0.0 ! ! A150 A(53,69,73) 109.6123 -DE/DX = 0.0 ! ! A151 A(65,69,68) 110.4541 -DE/DX = 0.0 ! ! A152 A(65,69,73) 110.0528 -DE/DX = 0.0 ! ! A153 A(68,69,73) 109.9328 -DE/DX = 0.0 ! ! A154 A(65,75,66) 113.2798 -DE/DX = 0.0 ! ! A155 A(66,76,77) 109.0809 -DE/DX = 0.0 ! ! A156 A(67,78,79) 106.6814 -DE/DX = 0.0 ! ! A157 A(68,80,81) 106.5681 -DE/DX = 0.0 ! ! A158 A(65,82,83) 119.5923 -DE/DX = 0.0 ! ! A159 A(65,82,84) 121.2515 -DE/DX = 0.0 ! ! A160 A(83,82,84) 119.1211 -DE/DX = 0.0 ! ! A161 A(82,83,85) 124.1041 -DE/DX = 0.0 ! ! A162 A(83,85,86) 104.9324 -DE/DX = 0.0 ! ! A163 A(83,85,87) 110.4371 -DE/DX = 0.0 ! ! A164 A(83,85,88) 111.7576 -DE/DX = 0.0 ! ! A165 A(86,85,87) 110.3722 -DE/DX = 0.0 ! ! A166 A(86,85,88) 109.3571 -DE/DX = 0.0 ! ! A167 A(87,85,88) 109.8839 -DE/DX = 0.0 ! ! A168 A(40,89,90) 109.1377 -DE/DX = 0.0 ! ! A169 A(40,89,91) 110.2822 -DE/DX = 0.0 ! ! A170 A(40,89,92) 105.2085 -DE/DX = 0.0 ! ! A171 A(90,89,91) 110.565 -DE/DX = 0.0 ! ! A172 A(90,89,92) 110.4891 -DE/DX = 0.0 ! ! A173 A(91,89,92) 111.0175 -DE/DX = 0.0 ! ! A174 A(1,93,18) 39.284 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) -1.3877 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) 179.5961 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 174.5392 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -4.4771 -DE/DX = 0.0 ! ! D5 D(93,1,5,4) 32.086 -DE/DX = 0.0 ! ! D6 D(93,1,5,8) -146.9303 -DE/DX = 0.0 ! ! D7 D(5,1,10,2) -19.2661 -DE/DX = 0.0 ! ! D8 D(16,1,10,2) 164.2549 -DE/DX = 0.0 ! ! D9 D(93,1,10,2) 179.7465 -DE/DX = 0.0 ! ! D10 D(5,1,16,17) 9.2838 -DE/DX = 0.0 ! ! D11 D(5,1,16,18) -169.8398 -DE/DX = 0.0 ! ! D12 D(10,1,16,17) -174.3498 -DE/DX = 0.0 ! ! D13 D(10,1,16,18) 6.5266 -DE/DX = 0.0 ! ! D14 D(5,1,93,18) 151.0391 -DE/DX = 0.0 ! ! D15 D(10,1,93,18) -162.5785 -DE/DX = 0.0 ! ! D16 D(9,2,3,4) 50.52 -DE/DX = 0.0 ! ! D17 D(9,2,3,6) -66.6889 -DE/DX = 0.0 ! ! D18 D(9,2,3,12) 173.436 -DE/DX = 0.0 ! ! D19 D(10,2,3,4) -65.7615 -DE/DX = 0.0 ! ! D20 D(10,2,3,6) 177.0296 -DE/DX = 0.0 ! ! D21 D(10,2,3,12) 57.1545 -DE/DX = 0.0 ! ! D22 D(11,2,3,4) 177.096 -DE/DX = 0.0 ! ! D23 D(11,2,3,6) 59.8871 -DE/DX = 0.0 ! ! D24 D(11,2,3,12) -59.988 -DE/DX = 0.0 ! ! D25 D(3,2,10,1) 52.8929 -DE/DX = 0.0 ! ! D26 D(9,2,10,1) -64.7804 -DE/DX = 0.0 ! ! D27 D(11,2,10,1) -179.7891 -DE/DX = 0.0 ! ! D28 D(3,2,11,27) -4.5877 -DE/DX = 0.0 ! ! D29 D(9,2,11,27) 122.2364 -DE/DX = 0.0 ! ! D30 D(10,2,11,27) -123.9073 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) 45.9481 -DE/DX = 0.0 ! ! D32 D(2,3,4,7) 165.2961 -DE/DX = 0.0 ! ! D33 D(2,3,4,14) -76.1391 -DE/DX = 0.0 ! ! D34 D(6,3,4,5) 165.0021 -DE/DX = 0.0 ! ! D35 D(6,3,4,7) -75.6499 -DE/DX = 0.0 ! ! D36 D(6,3,4,14) 42.9149 -DE/DX = 0.0 ! ! D37 D(12,3,4,5) -76.7853 -DE/DX = 0.0 ! ! D38 D(12,3,4,7) 42.5627 -DE/DX = 0.0 ! ! D39 D(12,3,4,14) 161.1275 -DE/DX = 0.0 ! ! D40 D(2,3,12,13) -40.0132 -DE/DX = 0.0 ! ! D41 D(4,3,12,13) 80.3659 -DE/DX = 0.0 ! ! D42 D(6,3,12,13) -161.4897 -DE/DX = 0.0 ! ! D43 D(3,4,5,1) -13.6658 -DE/DX = 0.0 ! ! D44 D(3,4,5,8) 165.3418 -DE/DX = 0.0 ! ! D45 D(7,4,5,1) -131.5812 -DE/DX = 0.0 ! ! D46 D(7,4,5,8) 47.4264 -DE/DX = 0.0 ! ! D47 D(14,4,5,1) 104.4118 -DE/DX = 0.0 ! ! D48 D(14,4,5,8) -76.5806 -DE/DX = 0.0 ! ! D49 D(3,4,14,15) -179.6552 -DE/DX = 0.0 ! ! D50 D(5,4,14,15) 59.4044 -DE/DX = 0.0 ! ! D51 D(7,4,14,15) -63.7316 -DE/DX = 0.0 ! ! D52 D(2,11,27,23) 119.1886 -DE/DX = 0.0 ! ! D53 D(2,11,27,26) -126.1422 -DE/DX = 0.0 ! ! D54 D(2,11,27,31) -3.5882 -DE/DX = 0.0 ! ! D55 D(1,16,17,19) -178.786 -DE/DX = 0.0 ! ! D56 D(18,16,17,19) 0.3184 -DE/DX = 0.0 ! ! D57 D(93,16,17,19) -14.078 -DE/DX = 0.0 ! ! D58 D(18,16,93,1) 174.929 -DE/DX = 0.0 ! ! D59 D(16,17,19,20) -179.7605 -DE/DX = 0.0 ! ! D60 D(16,17,19,21) -60.3154 -DE/DX = 0.0 ! ! D61 D(16,17,19,22) 60.7641 -DE/DX = 0.0 ! ! D62 D(28,23,27,11) 163.6449 -DE/DX = 0.0 ! ! D63 D(28,23,27,26) 47.7634 -DE/DX = 0.0 ! ! D64 D(28,23,27,31) -73.1521 -DE/DX = 0.0 ! ! D65 D(33,23,27,11) 43.4247 -DE/DX = 0.0 ! ! D66 D(33,23,27,26) -72.4568 -DE/DX = 0.0 ! ! D67 D(33,23,27,31) 166.6277 -DE/DX = 0.0 ! ! D68 D(39,23,27,11) -76.3339 -DE/DX = 0.0 ! ! D69 D(39,23,27,26) 167.7846 -DE/DX = 0.0 ! ! D70 D(39,23,27,31) 46.8691 -DE/DX = 0.0 ! ! D71 D(27,23,33,24) 44.5839 -DE/DX = 0.0 ! ! D72 D(28,23,33,24) -74.4862 -DE/DX = 0.0 ! ! D73 D(39,23,33,24) 166.775 -DE/DX = 0.0 ! ! D74 D(27,23,39,40) -89.8333 -DE/DX = 0.0 ! ! D75 D(27,23,39,41) 88.2458 -DE/DX = 0.0 ! ! D76 D(28,23,39,40) 30.2976 -DE/DX = 0.0 ! ! D77 D(28,23,39,41) -151.6233 -DE/DX = 0.0 ! ! D78 D(33,23,39,40) 150.3118 -DE/DX = 0.0 ! ! D79 D(33,23,39,41) -31.6091 -DE/DX = 0.0 ! ! D80 D(32,24,25,26) 65.4673 -DE/DX = 0.0 ! ! D81 D(32,24,25,29) -51.8909 -DE/DX = 0.0 ! ! D82 D(32,24,25,35) -174.2849 -DE/DX = 0.0 ! ! D83 D(33,24,25,26) -54.9868 -DE/DX = 0.0 ! ! D84 D(33,24,25,29) -172.345 -DE/DX = 0.0 ! ! D85 D(33,24,25,35) 65.261 -DE/DX = 0.0 ! ! D86 D(34,24,25,26) -179.6084 -DE/DX = 0.0 ! ! D87 D(34,24,25,29) 63.0334 -DE/DX = 0.0 ! ! D88 D(34,24,25,35) -59.3606 -DE/DX = 0.0 ! ! D89 D(25,24,33,23) 18.5316 -DE/DX = 0.0 ! ! D90 D(32,24,33,23) -101.6588 -DE/DX = 0.0 ! ! D91 D(34,24,33,23) 145.1334 -DE/DX = 0.0 ! ! D92 D(25,24,34,46) 98.9549 -DE/DX = 0.0 ! ! D93 D(32,24,34,46) -143.7981 -DE/DX = 0.0 ! ! D94 D(33,24,34,46) -27.7721 -DE/DX = 0.0 ! ! D95 D(24,25,26,27) 24.3794 -DE/DX = 0.0 ! ! D96 D(24,25,26,30) 140.4244 -DE/DX = 0.0 ! ! D97 D(24,25,26,37) -96.9307 -DE/DX = 0.0 ! ! D98 D(29,25,26,27) 141.0349 -DE/DX = 0.0 ! ! D99 D(29,25,26,30) -102.92 -DE/DX = 0.0 ! ! D100 D(29,25,26,37) 19.7248 -DE/DX = 0.0 ! ! D101 D(35,25,26,27) -98.4875 -DE/DX = 0.0 ! ! D102 D(35,25,26,30) 17.5575 -DE/DX = 0.0 ! ! D103 D(35,25,26,37) 140.2024 -DE/DX = 0.0 ! ! D104 D(24,25,35,36) 73.2847 -DE/DX = 0.0 ! ! D105 D(26,25,35,36) -164.3927 -DE/DX = 0.0 ! ! D106 D(29,25,35,36) -46.2926 -DE/DX = 0.0 ! ! D107 D(25,26,27,11) -81.9703 -DE/DX = 0.0 ! ! D108 D(25,26,27,23) 33.7783 -DE/DX = 0.0 ! ! D109 D(25,26,27,31) 154.8769 -DE/DX = 0.0 ! ! D110 D(30,26,27,11) 163.3888 -DE/DX = 0.0 ! ! D111 D(30,26,27,23) -80.8625 -DE/DX = 0.0 ! ! D112 D(30,26,27,31) 40.236 -DE/DX = 0.0 ! ! D113 D(37,26,27,11) 43.1044 -DE/DX = 0.0 ! ! D114 D(37,26,27,23) 158.8531 -DE/DX = 0.0 ! ! D115 D(37,26,27,31) -80.0484 -DE/DX = 0.0 ! ! D116 D(25,26,37,38) -75.5865 -DE/DX = 0.0 ! ! D117 D(27,26,37,38) 160.7533 -DE/DX = 0.0 ! ! D118 D(30,26,37,38) 43.3114 -DE/DX = 0.0 ! ! D119 D(24,34,46,42) 138.1026 -DE/DX = 0.0 ! ! D120 D(24,34,46,45) -101.948 -DE/DX = 0.0 ! ! D121 D(24,34,46,50) 20.7004 -DE/DX = 0.0 ! ! D122 D(23,39,40,89) 173.2995 -DE/DX = 0.0 ! ! D123 D(41,39,40,89) -4.788 -DE/DX = 0.0 ! ! D124 D(39,40,89,90) -71.5717 -DE/DX = 0.0 ! ! D125 D(39,40,89,91) 50.0723 -DE/DX = 0.0 ! ! D126 D(39,40,89,92) 169.8544 -DE/DX = 0.0 ! ! D127 D(47,42,46,34) -159.386 -DE/DX = 0.0 ! ! D128 D(47,42,46,45) 80.5122 -DE/DX = 0.0 ! ! D129 D(47,42,46,50) -41.2196 -DE/DX = 0.0 ! ! D130 D(52,42,46,34) 79.7653 -DE/DX = 0.0 ! ! D131 D(52,42,46,45) -40.3365 -DE/DX = 0.0 ! ! D132 D(52,42,46,50) -162.0682 -DE/DX = 0.0 ! ! D133 D(58,42,46,34) -44.8144 -DE/DX = 0.0 ! ! D134 D(58,42,46,45) -164.9161 -DE/DX = 0.0 ! ! D135 D(58,42,46,50) 73.3521 -DE/DX = 0.0 ! ! D136 D(46,42,52,43) 67.825 -DE/DX = 0.0 ! ! D137 D(47,42,52,43) -51.7986 -DE/DX = 0.0 ! ! D138 D(58,42,52,43) -170.6502 -DE/DX = 0.0 ! ! D139 D(46,42,58,59) 114.5329 -DE/DX = 0.0 ! ! D140 D(46,42,58,60) -65.0498 -DE/DX = 0.0 ! ! D141 D(47,42,58,59) -129.4777 -DE/DX = 0.0 ! ! D142 D(47,42,58,60) 50.9397 -DE/DX = 0.0 ! ! D143 D(52,42,58,59) -8.2345 -DE/DX = 0.0 ! ! D144 D(52,42,58,60) 172.1829 -DE/DX = 0.0 ! ! D145 D(51,43,44,45) 84.136 -DE/DX = 0.0 ! ! D146 D(51,43,44,48) -35.3107 -DE/DX = 0.0 ! ! D147 D(51,43,44,54) -157.4432 -DE/DX = 0.0 ! ! D148 D(52,43,44,45) -33.3099 -DE/DX = 0.0 ! ! D149 D(52,43,44,48) -152.7566 -DE/DX = 0.0 ! ! D150 D(52,43,44,54) 85.1109 -DE/DX = 0.0 ! ! D151 D(53,43,44,45) -154.9801 -DE/DX = 0.0 ! ! D152 D(53,43,44,48) 85.5731 -DE/DX = 0.0 ! ! D153 D(53,43,44,54) -36.5594 -DE/DX = 0.0 ! ! D154 D(44,43,52,42) -28.0914 -DE/DX = 0.0 ! ! D155 D(51,43,52,42) -148.7962 -DE/DX = 0.0 ! ! D156 D(53,43,52,42) 91.7789 -DE/DX = 0.0 ! ! D157 D(44,43,53,69) -146.3952 -DE/DX = 0.0 ! ! D158 D(51,43,53,69) -25.451 -DE/DX = 0.0 ! ! D159 D(52,43,53,69) 90.5967 -DE/DX = 0.0 ! ! D160 D(43,44,45,46) 55.8844 -DE/DX = 0.0 ! ! D161 D(43,44,45,49) 175.7961 -DE/DX = 0.0 ! ! D162 D(43,44,45,56) -68.5531 -DE/DX = 0.0 ! ! D163 D(48,44,45,46) 174.1887 -DE/DX = 0.0 ! ! D164 D(48,44,45,49) -65.8996 -DE/DX = 0.0 ! ! D165 D(48,44,45,56) 49.7513 -DE/DX = 0.0 ! ! D166 D(54,44,45,46) -65.7024 -DE/DX = 0.0 ! ! D167 D(54,44,45,49) 54.2093 -DE/DX = 0.0 ! ! D168 D(54,44,45,56) 169.8601 -DE/DX = 0.0 ! ! D169 D(43,44,54,55) 48.8391 -DE/DX = 0.0 ! ! D170 D(45,44,54,55) 170.2678 -DE/DX = 0.0 ! ! D171 D(48,44,54,55) -70.9743 -DE/DX = 0.0 ! ! D172 D(44,45,46,34) -135.5266 -DE/DX = 0.0 ! ! D173 D(44,45,46,42) -18.4776 -DE/DX = 0.0 ! ! D174 D(44,45,46,50) 102.1978 -DE/DX = 0.0 ! ! D175 D(49,45,46,34) 105.5507 -DE/DX = 0.0 ! ! D176 D(49,45,46,42) -137.4002 -DE/DX = 0.0 ! ! D177 D(49,45,46,50) -16.7248 -DE/DX = 0.0 ! ! D178 D(56,45,46,34) -11.7311 -DE/DX = 0.0 ! ! D179 D(56,45,46,42) 105.3179 -DE/DX = 0.0 ! ! D180 D(56,45,46,50) -134.0067 -DE/DX = 0.0 ! ! D181 D(44,45,56,57) 97.075 -DE/DX = 0.0 ! ! D182 D(46,45,56,57) -27.4046 -DE/DX = 0.0 ! ! D183 D(49,45,56,57) -146.4657 -DE/DX = 0.0 ! ! D184 D(43,53,69,65) 124.64 -DE/DX = 0.0 ! ! D185 D(43,53,69,68) -115.473 -DE/DX = 0.0 ! ! D186 D(43,53,69,73) 4.2032 -DE/DX = 0.0 ! ! D187 D(42,58,59,61) -7.4291 -DE/DX = 0.0 ! ! D188 D(60,58,59,61) 172.1468 -DE/DX = 0.0 ! ! D189 D(58,59,61,62) -50.4522 -DE/DX = 0.0 ! ! D190 D(58,59,61,63) 72.6609 -DE/DX = 0.0 ! ! D191 D(58,59,61,64) -168.8797 -DE/DX = 0.0 ! ! D192 D(70,65,69,53) -179.3748 -DE/DX = 0.0 ! ! D193 D(70,65,69,68) 62.3561 -DE/DX = 0.0 ! ! D194 D(70,65,69,73) -59.2098 -DE/DX = 0.0 ! ! D195 D(75,65,69,53) 60.8195 -DE/DX = 0.0 ! ! D196 D(75,65,69,68) -57.4496 -DE/DX = 0.0 ! ! D197 D(75,65,69,73) -179.0155 -DE/DX = 0.0 ! ! D198 D(82,65,69,53) -60.8385 -DE/DX = 0.0 ! ! D199 D(82,65,69,68) -179.1076 -DE/DX = 0.0 ! ! D200 D(82,65,69,73) 59.3264 -DE/DX = 0.0 ! ! D201 D(69,65,75,66) 60.5538 -DE/DX = 0.0 ! ! D202 D(70,65,75,66) -58.122 -DE/DX = 0.0 ! ! D203 D(82,65,75,66) -176.3042 -DE/DX = 0.0 ! ! D204 D(69,65,82,83) 173.2787 -DE/DX = 0.0 ! ! D205 D(69,65,82,84) -8.8967 -DE/DX = 0.0 ! ! D206 D(70,65,82,83) -68.3517 -DE/DX = 0.0 ! ! D207 D(70,65,82,84) 109.4729 -DE/DX = 0.0 ! ! D208 D(75,65,82,83) 50.8217 -DE/DX = 0.0 ! ! D209 D(75,65,82,84) -131.3537 -DE/DX = 0.0 ! ! D210 D(74,66,67,68) 169.4196 -DE/DX = 0.0 ! ! D211 D(74,66,67,71) 51.3543 -DE/DX = 0.0 ! ! D212 D(74,66,67,78) -64.2914 -DE/DX = 0.0 ! ! D213 D(75,66,67,68) 53.1644 -DE/DX = 0.0 ! ! D214 D(75,66,67,71) -64.9009 -DE/DX = 0.0 ! ! D215 D(75,66,67,78) 179.4533 -DE/DX = 0.0 ! ! D216 D(76,66,67,68) -69.6867 -DE/DX = 0.0 ! ! D217 D(76,66,67,71) 172.248 -DE/DX = 0.0 ! ! D218 D(76,66,67,78) 56.6022 -DE/DX = 0.0 ! ! D219 D(67,66,75,65) -58.7689 -DE/DX = 0.0 ! ! D220 D(74,66,75,65) -178.5143 -DE/DX = 0.0 ! ! D221 D(76,66,75,65) 60.8748 -DE/DX = 0.0 ! ! D222 D(67,66,76,77) -160.3782 -DE/DX = 0.0 ! ! D223 D(74,66,76,77) -39.9802 -DE/DX = 0.0 ! ! D224 D(75,66,76,77) 76.6962 -DE/DX = 0.0 ! ! D225 D(66,67,68,69) -50.7025 -DE/DX = 0.0 ! ! D226 D(66,67,68,72) 68.0027 -DE/DX = 0.0 ! ! D227 D(66,67,68,80) -174.6754 -DE/DX = 0.0 ! ! D228 D(71,67,68,69) 67.0031 -DE/DX = 0.0 ! ! D229 D(71,67,68,72) -174.2918 -DE/DX = 0.0 ! ! D230 D(71,67,68,80) -56.9698 -DE/DX = 0.0 ! ! D231 D(78,67,68,69) -175.2978 -DE/DX = 0.0 ! ! D232 D(78,67,68,72) -56.5927 -DE/DX = 0.0 ! ! D233 D(78,67,68,80) 60.7293 -DE/DX = 0.0 ! ! D234 D(66,67,78,79) -53.0532 -DE/DX = 0.0 ! ! D235 D(68,67,78,79) 71.5757 -DE/DX = 0.0 ! ! D236 D(71,67,78,79) -169.5745 -DE/DX = 0.0 ! ! D237 D(67,68,69,53) -65.6717 -DE/DX = 0.0 ! ! D238 D(67,68,69,65) 53.2182 -DE/DX = 0.0 ! ! D239 D(67,68,69,73) 174.855 -DE/DX = 0.0 ! ! D240 D(72,68,69,53) 175.546 -DE/DX = 0.0 ! ! D241 D(72,68,69,65) -65.5641 -DE/DX = 0.0 ! ! D242 D(72,68,69,73) 56.0728 -DE/DX = 0.0 ! ! D243 D(80,68,69,53) 59.3154 -DE/DX = 0.0 ! ! D244 D(80,68,69,65) 178.2053 -DE/DX = 0.0 ! ! D245 D(80,68,69,73) -60.1578 -DE/DX = 0.0 ! ! D246 D(67,68,80,81) 78.6312 -DE/DX = 0.0 ! ! D247 D(69,68,80,81) -44.7969 -DE/DX = 0.0 ! ! D248 D(72,68,80,81) -162.5319 -DE/DX = 0.0 ! ! D249 D(65,82,83,85) 5.0999 -DE/DX = 0.0 ! ! D250 D(84,82,83,85) -172.7713 -DE/DX = 0.0 ! ! D251 D(82,83,85,86) 159.1141 -DE/DX = 0.0 ! ! D252 D(82,83,85,87) -81.948 -DE/DX = 0.0 ! ! D253 D(82,83,85,88) 40.7033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 92 0.881 Angstoms. Leave Link 103 at Thu Oct 23 08:30:26 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.403636 1.158959 0.873313 2 6 0 -5.480656 -0.734658 -0.260269 3 6 0 -6.507854 -0.495481 -1.366576 4 6 0 -7.845868 -0.136424 -0.686398 5 6 0 -7.631680 0.881582 0.408175 6 1 0 -6.665291 -1.408185 -1.946812 7 1 0 -8.499221 0.289458 -1.461078 8 1 0 -8.480788 1.415071 0.820921 9 1 0 -5.891891 -1.435958 0.474132 10 8 0 -5.268293 0.535042 0.423516 11 8 0 -4.195219 -1.135597 -0.594637 12 8 0 -6.082086 0.519277 -2.262359 13 1 0 -5.663606 1.225854 -1.740323 14 8 0 -8.371944 -1.367227 -0.191229 15 1 0 -9.222236 -1.196112 0.244114 16 6 0 -6.060775 2.221806 1.865826 17 8 0 -7.136019 2.774825 2.420708 18 8 0 -4.908938 2.545525 2.114350 19 6 0 -6.891958 3.834187 3.375178 20 1 0 -7.878984 4.146402 3.712282 21 1 0 -6.297395 3.456518 4.209638 22 1 0 -6.366306 4.660757 2.892152 23 6 0 -2.600987 -0.465667 -2.270212 24 6 0 -1.394355 -1.574404 -0.495338 25 6 0 -1.640500 -2.812264 -1.379800 26 6 0 -3.114819 -2.854007 -1.890565 27 6 0 -3.743440 -1.445119 -1.915096 28 1 0 -2.055022 -0.861788 -3.132216 29 1 0 -1.478907 -3.694230 -0.742132 30 1 0 -3.048210 -3.202310 -2.930460 31 1 0 -4.550954 -1.391195 -2.644904 32 1 0 -2.001797 -1.674882 0.411079 33 8 0 -1.735547 -0.349225 -1.140118 34 8 0 -0.056077 -1.494078 -0.015240 35 8 0 -0.796688 -2.828707 -2.514089 36 1 0 0.111711 -3.055124 -2.213632 37 8 0 -3.963309 -3.676176 -1.114932 38 1 0 -3.769066 -4.601563 -1.331479 39 6 0 -3.118227 0.921211 -2.622565 40 8 0 -3.358502 0.991906 -3.925888 41 8 0 -3.319242 1.823053 -1.824494 42 6 0 1.702486 0.029349 0.482451 43 6 0 3.760904 -1.163946 0.096759 44 6 0 3.332994 -1.068732 -1.380301 45 6 0 1.870862 -1.488625 -1.564405 46 6 0 0.914088 -0.648234 -0.657865 47 1 0 2.179065 0.929941 0.082323 48 1 0 3.978112 -1.747288 -1.951332 49 1 0 1.609436 -1.327356 -2.613034 50 1 0 0.410343 0.118808 -1.240380 51 1 0 4.067027 -2.180806 0.345912 52 8 0 2.686132 -0.861245 1.003537 53 8 0 4.824302 -0.267340 0.281284 54 8 0 3.427140 0.262965 -1.865974 55 1 0 4.308772 0.583615 -1.607547 56 8 0 1.722532 -2.891452 -1.323277 57 1 0 1.419402 -2.992916 -0.404342 58 6 0 0.698801 0.511533 1.536163 59 8 0 0.608273 0.047694 2.775186 60 8 0 -0.078528 1.389823 1.187829 61 6 0 1.315247 -1.087642 3.339121 62 1 0 1.209121 -1.960820 2.696304 63 1 0 2.367045 -0.851059 3.496382 64 1 0 0.818439 -1.256032 4.294857 65 6 0 7.211825 -0.581526 0.516251 66 6 0 7.528628 1.720696 1.043886 67 6 0 6.212320 1.799611 1.838477 68 6 0 5.818047 0.404591 2.371158 69 6 0 5.855481 -0.620982 1.225663 70 1 0 7.983488 -0.864946 1.249614 71 1 0 5.429711 2.138865 1.152636 72 1 0 6.543289 0.101793 3.135484 73 1 0 5.666035 -1.625075 1.617524 74 1 0 7.711313 2.659395 0.511801 75 8 0 7.479428 0.731582 0.020302 76 8 0 8.549273 1.458890 1.985180 77 1 0 9.405466 1.703730 1.600833 78 8 0 6.305014 2.778498 2.847304 79 1 0 7.103733 2.573326 3.362826 80 8 0 4.554394 0.403332 3.005437 81 1 0 3.888155 0.391025 2.296528 82 6 0 7.271638 -1.581337 -0.648645 83 8 0 8.335390 -1.584971 -1.463660 84 8 0 6.391343 -2.396418 -0.823809 85 6 0 9.505001 -0.771667 -1.266590 86 1 0 10.291151 -1.266798 -1.837959 87 1 0 9.336439 0.236454 -1.647303 88 1 0 9.795404 -0.727715 -0.213144 89 6 0 -3.997605 2.192211 -4.420570 90 1 0 -5.041818 2.199861 -4.100374 91 1 0 -3.477021 3.077499 -4.051603 92 1 0 -3.932079 2.124398 -5.505270 93 19 0 -2.671944 1.624544 0.800808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1040408 0.0228226 0.0207198 Leave Link 202 at Thu Oct 23 08:30:26 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -129.82762 -19.30223 -19.30159 -19.29530 -19.28769 Alpha occ. eigenvalues -- -19.27602 -19.27233 -19.26743 -19.26469 -19.26139 Alpha occ. eigenvalues -- -19.25670 -19.25620 -19.25520 -19.25313 -19.25085 Alpha occ. eigenvalues -- -19.24898 -19.24806 -19.24519 -19.24460 -19.23185 Alpha occ. eigenvalues -- -19.23016 -19.22991 -19.21464 -19.20932 -19.20896 Alpha occ. eigenvalues -- -13.26381 -10.60578 -10.60530 -10.60500 -10.43119 Alpha occ. eigenvalues -- -10.42946 -10.42139 -10.40141 -10.39509 -10.39099 Alpha occ. eigenvalues -- -10.37661 -10.36787 -10.36529 -10.35830 -10.35713 Alpha occ. eigenvalues -- -10.34787 -10.34521 -10.34491 -10.34274 -10.33989 Alpha occ. eigenvalues -- -10.33725 -10.33400 -10.33356 -10.33308 -10.33148 Alpha occ. eigenvalues -- -10.33013 -10.32179 -10.32175 -10.31390 -10.31182 Alpha occ. eigenvalues -- -10.30712 -10.30033 -1.43264 -1.21698 -1.21531 Alpha occ. eigenvalues -- -1.20022 -1.19770 -1.18304 -1.17769 -1.17027 Alpha occ. eigenvalues -- -1.15697 -1.14781 -1.13481 -1.13155 -1.12570 Alpha occ. eigenvalues -- -1.12277 -1.11866 -1.11693 -1.11584 -1.11211 Alpha occ. eigenvalues -- -1.10877 -1.10383 -1.10121 -1.09992 -1.09174 Alpha occ. eigenvalues -- -1.08838 -1.07781 -0.91497 -0.90104 -0.89373 Alpha occ. eigenvalues -- -0.87941 -0.87301 -0.85951 -0.84676 -0.84035 Alpha occ. eigenvalues -- -0.83108 -0.82247 -0.81708 -0.80214 -0.80135 Alpha occ. eigenvalues -- -0.79875 -0.79752 -0.78175 -0.76954 -0.76479 Alpha occ. eigenvalues -- -0.75919 -0.74683 -0.74004 -0.72674 -0.71864 Alpha occ. eigenvalues -- -0.69569 -0.68167 -0.67811 -0.67460 -0.66732 Alpha occ. eigenvalues -- -0.66265 -0.66103 -0.65400 -0.64713 -0.64053 Alpha occ. eigenvalues -- -0.63642 -0.63390 -0.62908 -0.62508 -0.62021 Alpha occ. eigenvalues -- -0.61642 -0.61528 -0.61324 -0.60524 -0.60145 Alpha occ. eigenvalues -- -0.59650 -0.59342 -0.59057 -0.58837 -0.58624 Alpha occ. eigenvalues -- -0.58382 -0.58198 -0.57963 -0.57669 -0.57063 Alpha occ. eigenvalues -- -0.56870 -0.56170 -0.56030 -0.55891 -0.55710 Alpha occ. eigenvalues -- -0.55521 -0.54716 -0.54388 -0.53920 -0.53746 Alpha occ. eigenvalues -- -0.53324 -0.53251 -0.52978 -0.52658 -0.52304 Alpha occ. eigenvalues -- -0.51906 -0.51548 -0.51391 -0.50692 -0.50641 Alpha occ. eigenvalues -- -0.50470 -0.50275 -0.50113 -0.49991 -0.49276 Alpha occ. eigenvalues -- -0.48941 -0.48612 -0.48107 -0.47784 -0.47200 Alpha occ. eigenvalues -- -0.46995 -0.46808 -0.46591 -0.46296 -0.45900 Alpha occ. eigenvalues -- -0.45725 -0.45215 -0.44784 -0.44664 -0.44445 Alpha occ. eigenvalues -- -0.43976 -0.43724 -0.43088 -0.42568 -0.42225 Alpha occ. eigenvalues -- -0.42192 -0.42048 -0.41116 -0.41025 -0.40979 Alpha occ. eigenvalues -- -0.40653 -0.40490 -0.39989 -0.39725 -0.39552 Alpha occ. eigenvalues -- -0.39143 -0.39048 -0.38775 -0.38629 -0.37839 Alpha occ. eigenvalues -- -0.37686 -0.37562 -0.37324 -0.37244 -0.37103 Alpha occ. eigenvalues -- -0.36909 -0.36664 -0.36402 -0.34970 -0.34661 Alpha occ. eigenvalues -- -0.34597 -0.33951 -0.33785 -0.31893 Alpha virt. eigenvalues -- -0.14768 -0.10723 -0.09442 -0.08774 -0.07520 Alpha virt. eigenvalues -- -0.06993 -0.06497 -0.06023 -0.03614 -0.02968 Alpha virt. eigenvalues -- -0.02491 -0.02023 -0.01889 -0.01435 -0.00828 Alpha virt. eigenvalues -- -0.00300 0.00573 0.01103 0.01310 0.01385 Alpha virt. eigenvalues -- 0.01823 0.02210 0.02219 0.02564 0.02714 Alpha virt. eigenvalues -- 0.02977 0.03021 0.03716 0.04161 0.04357 Alpha virt. eigenvalues -- 0.04523 0.04831 0.04935 0.05072 0.05355 Alpha virt. eigenvalues -- 0.05466 0.05509 0.05898 0.06295 0.06535 Alpha virt. eigenvalues -- 0.06844 0.07005 0.07223 0.07362 0.07622 Alpha virt. eigenvalues -- 0.07719 0.07933 0.08032 0.08181 0.08392 Alpha virt. eigenvalues -- 0.08518 0.08806 0.09113 0.09283 0.09520 Alpha virt. eigenvalues -- 0.09701 0.10006 0.10502 0.10577 0.10747 Alpha virt. eigenvalues -- 0.10944 0.11234 0.11501 0.11842 0.12008 Alpha virt. eigenvalues -- 0.12172 0.12497 0.12851 0.13057 0.13242 Alpha virt. eigenvalues -- 0.13464 0.13881 0.14054 0.14398 0.14681 Alpha virt. eigenvalues -- 0.14970 0.15544 0.15719 0.16110 0.16174 Alpha virt. eigenvalues -- 0.16693 0.17275 0.17631 0.17991 0.18428 Alpha virt. eigenvalues -- 0.19037 0.19303 0.19712 0.20277 0.20510 Alpha virt. eigenvalues -- 0.21217 0.21850 0.22940 0.23379 0.23516 Alpha virt. eigenvalues -- 0.23825 0.23961 0.24042 0.24763 0.25077 Alpha virt. eigenvalues -- 0.25448 0.25912 0.26643 0.27323 0.27833 Alpha virt. eigenvalues -- 0.28691 0.30075 0.31219 0.32123 0.32243 Alpha virt. eigenvalues -- 0.32937 0.33096 0.34992 0.38090 0.40651 Alpha virt. eigenvalues -- 0.41131 0.41377 0.41471 0.41960 0.42255 Alpha virt. eigenvalues -- 0.42462 0.42838 0.43324 0.43677 0.44266 Alpha virt. eigenvalues -- 0.44814 0.45223 0.45454 0.45643 0.46212 Alpha virt. eigenvalues -- 0.46498 0.46829 0.47033 0.47133 0.47442 Alpha virt. eigenvalues -- 0.47526 0.47904 0.48345 0.48531 0.48709 Alpha virt. eigenvalues -- 0.49051 0.49331 0.49624 0.49879 0.50422 Alpha virt. eigenvalues -- 0.50664 0.51229 0.51361 0.51558 0.51902 Alpha virt. eigenvalues -- 0.52402 0.52597 0.53034 0.53415 0.53889 Alpha virt. eigenvalues -- 0.54317 0.54418 0.54711 0.55312 0.55556 Alpha virt. eigenvalues -- 0.55761 0.56126 0.56382 0.57400 0.57973 Alpha virt. eigenvalues -- 0.58676 0.58960 0.59461 0.59837 0.60124 Alpha virt. eigenvalues -- 0.60555 0.60821 0.61230 0.62214 0.62450 Alpha virt. eigenvalues -- 0.62844 0.63151 0.63844 0.64081 0.64699 Alpha virt. eigenvalues -- 0.65520 0.65962 0.66533 0.67152 0.67503 Alpha virt. eigenvalues -- 0.68030 0.68266 0.68810 0.69556 0.69815 Alpha virt. eigenvalues -- 0.70215 0.71064 0.71365 0.71560 0.71857 Alpha virt. eigenvalues -- 0.72551 0.72587 0.72840 0.73690 0.74142 Alpha virt. eigenvalues -- 0.74272 0.74432 0.74640 0.75208 0.75400 Alpha virt. eigenvalues -- 0.75949 0.76296 0.76534 0.76564 0.76789 Alpha virt. eigenvalues -- 0.76883 0.77583 0.77791 0.78092 0.78145 Alpha virt. eigenvalues -- 0.78325 0.78937 0.79325 0.79683 0.79872 Alpha virt. eigenvalues -- 0.80278 0.80707 0.81059 0.81270 0.81451 Alpha virt. eigenvalues -- 0.81811 0.82190 0.82369 0.82719 0.83265 Alpha virt. eigenvalues -- 0.83386 0.84199 0.84627 0.84907 0.85220 Alpha virt. eigenvalues -- 0.85540 0.86085 0.86331 0.86667 0.87113 Alpha virt. eigenvalues -- 0.87506 0.87694 0.88200 0.88434 0.88925 Alpha virt. eigenvalues -- 0.89429 0.89662 0.90039 0.90669 0.90783 Alpha virt. eigenvalues -- 0.90982 0.91184 0.91458 0.92212 0.92818 Alpha virt. eigenvalues -- 0.93193 0.94409 0.94733 0.94882 0.95358 Alpha virt. eigenvalues -- 0.95953 0.96053 0.96746 0.97318 0.97460 Alpha virt. eigenvalues -- 0.98058 0.98354 0.98426 0.98539 0.98823 Alpha virt. eigenvalues -- 0.99282 1.00077 1.00905 1.01056 1.01417 Alpha virt. eigenvalues -- 1.01707 1.02642 1.02798 1.03344 1.03995 Alpha virt. eigenvalues -- 1.04380 1.05065 1.05896 1.06542 1.06742 Alpha virt. eigenvalues -- 1.07032 1.07611 1.08154 1.08492 1.08850 Alpha virt. eigenvalues -- 1.09701 1.10552 1.11344 1.11862 1.12471 Alpha virt. eigenvalues -- 1.13209 1.13599 1.13815 1.14373 1.14673 Alpha virt. eigenvalues -- 1.14988 1.15573 1.16093 1.16983 1.17729 Alpha virt. eigenvalues -- 1.18337 1.19071 1.19603 1.20007 1.20893 Alpha virt. eigenvalues -- 1.21223 1.21643 1.22407 1.22799 1.23475 Alpha virt. eigenvalues -- 1.23827 1.24537 1.25481 1.26241 1.26690 Alpha virt. eigenvalues -- 1.27017 1.27739 1.28335 1.28435 1.28674 Alpha virt. eigenvalues -- 1.29485 1.29596 1.30075 1.30989 1.32290 Alpha virt. eigenvalues -- 1.32712 1.32972 1.33524 1.34154 1.34698 Alpha virt. eigenvalues -- 1.35567 1.36003 1.36729 1.37282 1.38399 Alpha virt. eigenvalues -- 1.38733 1.40215 1.40483 1.41048 1.41236 Alpha virt. eigenvalues -- 1.41543 1.42241 1.42599 1.43250 1.44184 Alpha virt. eigenvalues -- 1.44658 1.44793 1.45806 1.45932 1.46697 Alpha virt. eigenvalues -- 1.47394 1.48440 1.49093 1.49907 1.50102 Alpha virt. eigenvalues -- 1.50731 1.51348 1.51693 1.52323 1.53078 Alpha virt. eigenvalues -- 1.53683 1.53828 1.54407 1.54511 1.55330 Alpha virt. eigenvalues -- 1.55723 1.56665 1.56851 1.57485 1.57732 Alpha virt. eigenvalues -- 1.58624 1.58998 1.59779 1.60183 1.60602 Alpha virt. eigenvalues -- 1.60924 1.61554 1.62078 1.62643 1.62952 Alpha virt. eigenvalues -- 1.62986 1.63241 1.63528 1.64212 1.64627 Alpha virt. eigenvalues -- 1.65082 1.66085 1.66781 1.67153 1.67583 Alpha virt. eigenvalues -- 1.67835 1.68241 1.68409 1.69144 1.69352 Alpha virt. eigenvalues -- 1.70128 1.70551 1.70781 1.71220 1.72074 Alpha virt. eigenvalues -- 1.72448 1.73004 1.73293 1.73708 1.74416 Alpha virt. eigenvalues -- 1.74668 1.74838 1.75046 1.75570 1.75950 Alpha virt. eigenvalues -- 1.76638 1.77039 1.77487 1.77934 1.78565 Alpha virt. eigenvalues -- 1.78812 1.78964 1.79391 1.79746 1.80418 Alpha virt. eigenvalues -- 1.81175 1.81622 1.82311 1.82412 1.83028 Alpha virt. eigenvalues -- 1.83412 1.84373 1.84546 1.85070 1.85358 Alpha virt. eigenvalues -- 1.85660 1.86123 1.86678 1.86946 1.87339 Alpha virt. eigenvalues -- 1.87837 1.88675 1.88762 1.89004 1.89454 Alpha virt. eigenvalues -- 1.90121 1.90662 1.91159 1.91411 1.91904 Alpha virt. eigenvalues -- 1.92301 1.93404 1.93653 1.94175 1.94342 Alpha virt. eigenvalues -- 1.94441 1.94830 1.94998 1.95893 1.96304 Alpha virt. eigenvalues -- 1.96731 1.97676 1.98352 1.98817 1.99318 Alpha virt. eigenvalues -- 1.99964 2.00488 2.00583 2.00703 2.01365 Alpha virt. eigenvalues -- 2.01855 2.02222 2.02620 2.03112 2.03352 Alpha virt. eigenvalues -- 2.03661 2.04594 2.04658 2.04781 2.05501 Alpha virt. eigenvalues -- 2.06294 2.07113 2.07204 2.07876 2.08079 Alpha virt. eigenvalues -- 2.08262 2.09167 2.09525 2.10135 2.10221 Alpha virt. eigenvalues -- 2.10824 2.12083 2.12651 2.13743 2.14240 Alpha virt. eigenvalues -- 2.14604 2.14772 2.15790 2.15838 2.16475 Alpha virt. eigenvalues -- 2.17293 2.17887 2.18154 2.18458 2.19407 Alpha virt. eigenvalues -- 2.19477 2.20022 2.20128 2.20363 2.21324 Alpha virt. eigenvalues -- 2.21576 2.21789 2.22635 2.23967 2.25092 Alpha virt. eigenvalues -- 2.25117 2.26081 2.26760 2.27082 2.28374 Alpha virt. eigenvalues -- 2.30029 2.30889 2.31258 2.32027 2.32998 Alpha virt. eigenvalues -- 2.34536 2.34650 2.36003 2.36463 2.36864 Alpha virt. eigenvalues -- 2.37921 2.38182 2.39140 2.39658 2.39882 Alpha virt. eigenvalues -- 2.40426 2.40863 2.42304 2.43269 2.43746 Alpha virt. eigenvalues -- 2.44161 2.44517 2.45081 2.45892 2.46159 Alpha virt. eigenvalues -- 2.46562 2.47496 2.47898 2.48178 2.48944 Alpha virt. eigenvalues -- 2.49313 2.49982 2.50659 2.51308 2.52026 Alpha virt. eigenvalues -- 2.52730 2.53101 2.54172 2.54710 2.54843 Alpha virt. eigenvalues -- 2.56205 2.56750 2.57456 2.57915 2.58317 Alpha virt. eigenvalues -- 2.58723 2.59413 2.60223 2.60313 2.61313 Alpha virt. eigenvalues -- 2.62335 2.62829 2.63858 2.64579 2.65084 Alpha virt. eigenvalues -- 2.65863 2.66829 2.67527 2.69173 2.70854 Alpha virt. eigenvalues -- 2.72077 2.73007 2.73401 2.75054 2.75887 Alpha virt. eigenvalues -- 2.76622 2.77579 2.79166 2.79255 2.80014 Alpha virt. eigenvalues -- 2.81083 2.81908 2.82159 2.83548 2.84204 Alpha virt. eigenvalues -- 2.85676 2.86499 2.87249 2.87994 2.88320 Alpha virt. eigenvalues -- 2.90267 2.90979 2.91155 2.91772 2.92060 Alpha virt. eigenvalues -- 2.92652 2.94027 2.95118 2.96653 2.97657 Alpha virt. eigenvalues -- 2.99384 3.00301 3.00552 3.01678 3.03329 Alpha virt. eigenvalues -- 3.04295 3.05424 3.08942 3.12233 3.12727 Alpha virt. eigenvalues -- 3.13315 3.17277 3.66035 3.69828 3.72389 Alpha virt. eigenvalues -- 3.74815 3.77745 3.82319 3.84787 3.85513 Alpha virt. eigenvalues -- 3.86705 3.87788 3.90797 3.93046 3.95915 Alpha virt. eigenvalues -- 3.97560 3.99373 4.00950 4.01771 4.05787 Alpha virt. eigenvalues -- 4.06622 4.09846 4.12627 4.16824 4.17960 Alpha virt. eigenvalues -- 4.19203 4.19960 4.21700 4.22538 4.23954 Alpha virt. eigenvalues -- 4.25605 4.26296 4.30055 4.31942 4.32541 Alpha virt. eigenvalues -- 4.33204 4.36706 4.38194 4.40967 4.44122 Alpha virt. eigenvalues -- 4.44814 4.47199 4.49704 4.53325 4.53901 Alpha virt. eigenvalues -- 4.54779 4.58873 4.60042 4.62628 4.63468 Alpha virt. eigenvalues -- 4.70771 4.73693 4.82288 4.90033 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.310719 2 C 0.375106 3 C 0.041401 4 C 0.076353 5 C -0.194959 6 H 0.193667 7 H 0.169941 8 H 0.188241 9 H 0.194584 10 O -0.565414 11 O -0.511959 12 O -0.642344 13 H 0.424153 14 O -0.614525 15 H 0.409909 16 C 0.631046 17 O -0.447895 18 O -0.516012 19 C -0.237953 20 H 0.193837 21 H 0.194076 22 H 0.192083 23 C 0.067631 24 C 0.391048 25 C 0.036688 26 C 0.129900 27 C 0.038268 28 H 0.212935 29 H 0.145503 30 H 0.173596 31 H 0.203190 32 H 0.165239 33 O -0.544197 34 O -0.559004 35 O -0.663663 36 H 0.449535 37 O -0.619484 38 H 0.412644 39 C 0.653815 40 O -0.430857 41 O -0.525098 42 C 0.016336 43 C 0.367044 44 C 0.045748 45 C 0.092393 46 C 0.100424 47 H 0.207274 48 H 0.189089 49 H 0.180275 50 H 0.208107 51 H 0.180472 52 O -0.541602 53 O -0.534365 54 O -0.640906 55 H 0.422696 56 O -0.642739 57 H 0.419950 58 C 0.647353 59 O -0.438095 60 O -0.510271 61 C -0.232925 62 H 0.173936 63 H 0.206351 64 H 0.186923 65 C -0.001073 66 C 0.283076 67 C 0.116610 68 C 0.105589 69 C 0.079530 70 H 0.177933 71 H 0.148812 72 H 0.154748 73 H 0.166621 74 H 0.161049 75 O -0.495869 76 O -0.624982 77 H 0.416408 78 O -0.615744 79 H 0.404535 80 O -0.637943 81 H 0.410290 82 C 0.632882 83 O -0.430907 84 O -0.457809 85 C -0.217352 86 H 0.190083 87 H 0.183241 88 H 0.154311 89 C -0.247480 90 H 0.195202 91 H 0.194973 92 H 0.196415 93 K 0.651638 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310719 2 C 0.569690 3 C 0.235068 4 C 0.246294 5 C -0.006718 10 O -0.565414 11 O -0.511959 12 O -0.218191 14 O -0.204617 16 C 0.631046 17 O -0.447895 18 O -0.516012 19 C 0.342044 23 C 0.280565 24 C 0.556287 25 C 0.182192 26 C 0.303496 27 C 0.241458 33 O -0.544197 34 O -0.559004 35 O -0.214128 37 O -0.206840 39 C 0.653815 40 O -0.430857 41 O -0.525098 42 C 0.223610 43 C 0.547516 44 C 0.234837 45 C 0.272668 46 C 0.308531 52 O -0.541602 53 O -0.534365 54 O -0.218210 56 O -0.222789 58 C 0.647353 59 O -0.438095 60 O -0.510271 61 C 0.334284 65 C 0.176860 66 C 0.444126 67 C 0.265422 68 C 0.260337 69 C 0.246152 75 O -0.495869 76 O -0.208574 78 O -0.211208 80 O -0.227653 82 C 0.632882 83 O -0.430907 84 O -0.457809 85 C 0.310284 89 C 0.339110 93 K 0.651638 Electronic spatial extent (au): = 49463.7727 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.9737 Y= 2.4793 Z= 0.8180 Tot= 7.4463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.2525 YY= -278.2789 ZZ= -283.0785 XY= -13.9332 XZ= 3.2341 YZ= -4.6019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 144.2842 YY= -69.7423 ZZ= -74.5419 XY= -13.9332 XZ= 3.2341 YZ= -4.6019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 318.0507 YYY= 56.7148 ZZZ= 28.4006 XYY= -164.5660 XXY= 342.0398 XXZ= 189.4916 XZZ= -145.6474 YZZ= 71.1500 YYZ= 32.9671 XYZ= -112.8205 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27516.0653 YYYY= -4951.0816 ZZZZ= -6084.5740 XXXY= 1123.4482 XXXZ= -1959.9571 YYYX= 1069.8371 YYYZ= -1020.6313 ZZZX= -1497.2231 ZZZY= -1316.9908 XXYY= -8247.6571 XXZZ= -8362.6515 YYZZ= -1762.8469 XXYZ= 6.8527 YYXZ= -602.9937 ZZXY= -44.0070 N-N= 8.761102664322D+03 E-N=-2.569572117187D+04 KE= 3.470113228457D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 08:30:26 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP23\FOpt\RB3LYP\6-31G(d)\C28H40K1O24(1+)\DMENDIVE\23-Oct- 2014\0\\#P B3LYP/6-31G* # Opt Freq NoSymm\\input0569.dat, no previous checkpoint file, 21/10/2014\\1,1\C,-6.4036359592,1.1589594103,0.873312 5505\C,-5.480655862,-0.7346583245,-0.2602691581\C,-6.5078538472,-0.495 481066,-1.3665758072\C,-7.8458675143,-0.1364235311,-0.6863980371\C,-7. 6316799615,0.8815819019,0.4081754523\H,-6.665290732,-1.4081846613,-1.9 468122026\H,-8.4992212339,0.2894577695,-1.4610776229\H,-8.4807875529,1 .4150709392,0.8209211115\H,-5.8918905968,-1.4359576105,0.4741320115\O, -5.2682929557,0.5350417833,0.4235159193\O,-4.195219422,-1.1355973701,- 0.5946370051\O,-6.0820857867,0.5192774017,-2.262359067\H,-5.6636058839 ,1.2258539521,-1.7403225292\O,-8.3719441826,-1.367227471,-0.1912285916 \H,-9.2222363072,-1.196112119,0.2441142276\C,-6.0607749527,2.221806134 6,1.8658261147\O,-7.1360188764,2.7748245745,2.420708\O,-4.9089382558,2 .545524846,2.1143500896\C,-6.8919584412,3.8341866193,3.375178097\H,-7. 8789840793,4.1464019053,3.7122824409\H,-6.2973947331,3.4565176953,4.20 96381242\H,-6.3663061519,4.6607572062,2.8921522493\C,-2.6009868294,-0. 465666984,-2.2702121933\C,-1.3943552509,-1.574403763,-0.4953383355\C,- 1.6405003523,-2.8122639025,-1.3797997186\C,-3.1148194561,-2.8540068723 ,-1.8905650418\C,-3.7434403982,-1.4451185879,-1.9150961108\H,-2.055021 9529,-0.8617879863,-3.132216262\H,-1.4789073175,-3.6942303659,-0.74213 24917\H,-3.048209828,-3.2023100511,-2.9304597023\H,-4.5509537952,-1.39 11951459,-2.6449035054\H,-2.0017966451,-1.6748824822,0.4110794618\O,-1 .7355474484,-0.3492247389,-1.1401181251\O,-0.0560773801,-1.4940779767, -0.0152399313\O,-0.7966878062,-2.8287074232,-2.5140886005\H,0.11171108 96,-3.0551239233,-2.213632313\O,-3.9633094385,-3.6761761874,-1.1149319 019\H,-3.7690659402,-4.6015629285,-1.3314786399\C,-3.1182273196,0.9212 112731,-2.6225648582\O,-3.3585024727,0.9919056352,-3.9258883674\O,-3.3 192417646,1.8230527195,-1.8244937575\C,1.7024861741,0.02934853,0.48245 13966\C,3.7609039976,-1.1639459377,0.0967585199\C,3.3329935942,-1.0687 323073,-1.3803011796\C,1.8708620614,-1.4886250753,-1.564405319\C,0.914 0878059,-0.6482337338,-0.6578651867\H,2.1790654156,0.929940787,0.08232 30371\H,3.9781118621,-1.7472880665,-1.9513321\H,1.6094361517,-1.327356 0525,-2.6130344849\H,0.4103426882,0.118808271,-1.2403795825\H,4.067026 541,-2.1808058196,0.3459116257\O,2.6861319202,-0.8612446301,1.00353696 3\O,4.8243019945,-0.2673395297,0.2812843414\O,3.4271396289,0.262964684 8,-1.8659735553\H,4.3087720374,0.583615129,-1.607546676\O,1.7225322063 ,-2.8914520606,-1.3232766601\H,1.4194017924,-2.9929158453,-0.404342423 7\C,0.6988005499,0.5115328748,1.5361629542\O,0.6082732749,0.047694188, 2.7751856576\O,-0.0785281339,1.3898225135,1.1878294337\C,1.3152465344, -1.0876422403,3.3391212261\H,1.2091214636,-1.9608195076,2.6963042548\H ,2.3670449837,-0.8510589411,3.4963815651\H,0.8184386124,-1.2560321704, 4.2948567691\C,7.2118247165,-0.5815263255,0.5162514534\C,7.5286278414, 1.7206962495,1.0438856002\C,6.212319993,1.7996107113,1.8384768009\C,5. 8180471121,0.4045905347,2.3711583096\C,5.8554812165,-0.6209824254,1.22 56630154\H,7.9834880774,-0.8649458733,1.2496140813\H,5.4297114403,2.13 8864678,1.1526356904\H,6.5432892825,0.1017930392,3.1354843558\H,5.6660 34749,-1.6250753785,1.6175242106\H,7.7113125174,2.6593948053,0.5118014 156\O,7.4794283149,0.7315816608,0.0203021357\O,8.5492727199,1.45889009 89,1.9851795133\H,9.4054662049,1.7037299466,1.6008330094\O,6.305013892 9,2.7784979642,2.8473044503\H,7.1037332329,2.57332558,3.3628261499\O,4 .5543943987,0.4033315451,3.0054373713\H,3.88815499,0.3910247249,2.2965 282582\C,7.2716379724,-1.5813372714,-0.6486454782\O,8.3353897345,-1.58 49709571,-1.4636595007\O,6.3913428806,-2.3964181887,-0.8238088712\C,9. 5050009893,-0.7716670702,-1.2665900327\H,10.2911507668,-1.2667976786,- 1.8379593474\H,9.3364386609,0.2364537977,-1.6473026223\H,9.7954042758, -0.7277145808,-0.2131440127\C,-3.9976049076,2.192211089,-4.4205704004\ H,-5.0418177726,2.1998608647,-4.1003735695\H,-3.4770207571,3.077498982 2,-4.051603397\H,-3.9320794727,2.1243976637,-5.5052702477\K,-2.6719436 326,1.6245444591,0.8008081088\\Version=ES64L-G09RevD.01\HF=-3496.09405 54\RMSD=5.323e-09\RMSF=5.050e-06\Dipole=-2.6752892,1.0578641,0.4145827 \Quadrupole=107.2717441,-51.8516885,-55.4200556,-10.358993,2.4044985,- 3.4214094\PG=C01 [X(C28H40K1O24)]\\@ SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Leave Link 9999 at Thu Oct 23 08:30:26 2014, MaxMem= 1048576000 cpu: 0.3 Job cpu time: 2 days 7 hours 51 minutes 10.5 seconds. File lengths (MBytes): RWF= 462 Int= 0 D2E= 0 Chk= 56 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 23 08:30:26 2014. (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe) Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Thu Oct 23 08:30:26 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) Structure from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" ------------------------------------------------------ input0569.dat, no previous checkpoint file, 21/10/2014 ------------------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.4036359592,1.1589594103,0.8733125505 C,0,-5.480655862,-0.7346583245,-0.2602691581 C,0,-6.5078538472,-0.495481066,-1.3665758072 C,0,-7.8458675143,-0.1364235311,-0.6863980371 C,0,-7.6316799615,0.8815819019,0.4081754523 H,0,-6.665290732,-1.4081846613,-1.9468122026 H,0,-8.4992212339,0.2894577695,-1.4610776229 H,0,-8.4807875529,1.4150709392,0.8209211115 H,0,-5.8918905968,-1.4359576105,0.4741320115 O,0,-5.2682929557,0.5350417833,0.4235159193 O,0,-4.195219422,-1.1355973701,-0.5946370051 O,0,-6.0820857867,0.5192774017,-2.262359067 H,0,-5.6636058839,1.2258539521,-1.7403225292 O,0,-8.3719441826,-1.367227471,-0.1912285916 H,0,-9.2222363072,-1.196112119,0.2441142276 C,0,-6.0607749527,2.2218061346,1.8658261147 O,0,-7.1360188764,2.7748245745,2.420708 O,0,-4.9089382558,2.545524846,2.1143500896 C,0,-6.8919584412,3.8341866193,3.375178097 H,0,-7.8789840793,4.1464019053,3.7122824409 H,0,-6.2973947331,3.4565176953,4.2096381242 H,0,-6.3663061519,4.6607572062,2.8921522493 C,0,-2.6009868294,-0.465666984,-2.2702121933 C,0,-1.3943552509,-1.574403763,-0.4953383355 C,0,-1.6405003523,-2.8122639025,-1.3797997186 C,0,-3.1148194561,-2.8540068723,-1.8905650418 C,0,-3.7434403982,-1.4451185879,-1.9150961108 H,0,-2.0550219529,-0.8617879863,-3.132216262 H,0,-1.4789073175,-3.6942303659,-0.7421324917 H,0,-3.048209828,-3.2023100511,-2.9304597023 H,0,-4.5509537952,-1.3911951459,-2.6449035054 H,0,-2.0017966451,-1.6748824822,0.4110794618 O,0,-1.7355474484,-0.3492247389,-1.1401181251 O,0,-0.0560773801,-1.4940779767,-0.0152399313 O,0,-0.7966878062,-2.8287074232,-2.5140886005 H,0,0.1117110896,-3.0551239233,-2.213632313 O,0,-3.9633094385,-3.6761761874,-1.1149319019 H,0,-3.7690659402,-4.6015629285,-1.3314786399 C,0,-3.1182273196,0.9212112731,-2.6225648582 O,0,-3.3585024727,0.9919056352,-3.9258883674 O,0,-3.3192417646,1.8230527195,-1.8244937575 C,0,1.7024861741,0.02934853,0.4824513966 C,0,3.7609039976,-1.1639459377,0.0967585199 C,0,3.3329935942,-1.0687323073,-1.3803011796 C,0,1.8708620614,-1.4886250753,-1.564405319 C,0,0.9140878059,-0.6482337338,-0.6578651867 H,0,2.1790654156,0.929940787,0.0823230371 H,0,3.9781118621,-1.7472880665,-1.9513321 H,0,1.6094361517,-1.3273560525,-2.6130344849 H,0,0.4103426882,0.118808271,-1.2403795825 H,0,4.067026541,-2.1808058196,0.3459116257 O,0,2.6861319202,-0.8612446301,1.003536963 O,0,4.8243019945,-0.2673395297,0.2812843414 O,0,3.4271396289,0.2629646848,-1.8659735553 H,0,4.3087720374,0.583615129,-1.607546676 O,0,1.7225322063,-2.8914520606,-1.3232766601 H,0,1.4194017924,-2.9929158453,-0.4043424237 C,0,0.6988005499,0.5115328748,1.5361629542 O,0,0.6082732749,0.047694188,2.7751856576 O,0,-0.0785281339,1.3898225135,1.1878294337 C,0,1.3152465344,-1.0876422403,3.3391212261 H,0,1.2091214636,-1.9608195076,2.6963042548 H,0,2.3670449837,-0.8510589411,3.4963815651 H,0,0.8184386124,-1.2560321704,4.2948567691 C,0,7.2118247165,-0.5815263255,0.5162514534 C,0,7.5286278414,1.7206962495,1.0438856002 C,0,6.212319993,1.7996107113,1.8384768009 C,0,5.8180471121,0.4045905347,2.3711583096 C,0,5.8554812165,-0.6209824254,1.2256630154 H,0,7.9834880774,-0.8649458733,1.2496140813 H,0,5.4297114403,2.138864678,1.1526356904 H,0,6.5432892825,0.1017930392,3.1354843558 H,0,5.666034749,-1.6250753785,1.6175242106 H,0,7.7113125174,2.6593948053,0.5118014156 O,0,7.4794283149,0.7315816608,0.0203021357 O,0,8.5492727199,1.4588900989,1.9851795133 H,0,9.4054662049,1.7037299466,1.6008330094 O,0,6.3050138929,2.7784979642,2.8473044503 H,0,7.1037332329,2.57332558,3.3628261499 O,0,4.5543943987,0.4033315451,3.0054373713 H,0,3.88815499,0.3910247249,2.2965282582 C,0,7.2716379724,-1.5813372714,-0.6486454782 O,0,8.3353897345,-1.5849709571,-1.4636595007 O,0,6.3913428806,-2.3964181887,-0.8238088712 C,0,9.5050009893,-0.7716670702,-1.2665900327 H,0,10.2911507668,-1.2667976786,-1.8379593474 H,0,9.3364386609,0.2364537977,-1.6473026223 H,0,9.7954042758,-0.7277145808,-0.2131440127 C,0,-3.9976049076,2.192211089,-4.4205704004 H,0,-5.0418177726,2.1998608647,-4.1003735695 H,0,-3.4770207571,3.0774989822,-4.051603397 H,0,-3.9320794727,2.1243976637,-5.5052702477 K,0,-2.6719436326,1.6245444591,0.8008081088 Recover connectivity data from disk. NAtoms= 93 NQM= 93 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= -1.0000000 -1.0000000 -5.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 12 12 12 12 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 16 16 16 1 16 1 12 16 16 AtmWgt= 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 NucSpn= 1 0 0 0 1 0 1 0 0 0 AtZEff= -1.0000000 -5.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 1 1 12 12 12 12 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 0 0 0 0 1 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 1 1 16 16 1 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 0 0 1 0 1 0 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 12 16 16 12 1 1 1 12 1 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 0 0 0 0 1 1 1 0 1 AtZEff= -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 91 92 93 IAtWgt= 1 1 39 AtmWgt= 1.0078250 1.0078250 38.9637079 NucSpn= 1 1 3 AtZEff= -1.0000000 -1.0000000 -22.4200000 NQMom= 0.0000000 0.0000000 5.8500000 NMagM= 2.7928460 2.7928460 0.3914660 AtZNuc= 1.0000000 1.0000000 19.0000000 Leave Link 101 at Thu Oct 23 08:30:27 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3422 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3713 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.4941 calculate D2E/DX2 analytically ! ! R4 R(1,93) 3.7613 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5285 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0956 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.4577 calculate D2E/DX2 analytically ! ! R8 R(2,11) 1.3874 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.5433 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0929 calculate D2E/DX2 analytically ! ! R11 R(3,12) 1.419 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.5101 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0993 calculate D2E/DX2 analytically ! ! R14 R(4,14) 1.4272 calculate D2E/DX2 analytically ! ! R15 R(5,8) 1.0844 calculate D2E/DX2 analytically ! ! R16 R(11,27) 1.4295 calculate D2E/DX2 analytically ! ! R17 R(12,13) 0.9731 calculate D2E/DX2 analytically ! ! R18 R(14,15) 0.9705 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.3304 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.222 calculate D2E/DX2 analytically ! ! R21 R(16,93) 3.6021 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4467 calculate D2E/DX2 analytically ! ! R23 R(18,93) 2.7528 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0887 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.092 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.0922 calculate D2E/DX2 analytically ! ! R27 R(23,27) 1.5462 calculate D2E/DX2 analytically ! ! R28 R(23,28) 1.0946 calculate D2E/DX2 analytically ! ! R29 R(23,33) 1.4282 calculate D2E/DX2 analytically ! ! R30 R(23,39) 1.5216 calculate D2E/DX2 analytically ! ! R31 R(24,25) 1.5412 calculate D2E/DX2 analytically ! ! R32 R(24,32) 1.0958 calculate D2E/DX2 analytically ! ! R33 R(24,33) 1.4259 calculate D2E/DX2 analytically ! ! R34 R(24,34) 1.4241 calculate D2E/DX2 analytically ! ! R35 R(25,26) 1.5608 calculate D2E/DX2 analytically ! ! R36 R(25,29) 1.1003 calculate D2E/DX2 analytically ! ! R37 R(25,35) 1.4138 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.543 calculate D2E/DX2 analytically ! ! R39 R(26,30) 1.0987 calculate D2E/DX2 analytically ! ! R40 R(26,37) 1.4133 calculate D2E/DX2 analytically ! ! R41 R(27,31) 1.0898 calculate D2E/DX2 analytically ! ! R42 R(34,46) 1.4386 calculate D2E/DX2 analytically ! ! R43 R(35,36) 0.9832 calculate D2E/DX2 analytically ! ! R44 R(37,38) 0.97 calculate D2E/DX2 analytically ! ! R45 R(39,40) 1.3272 calculate D2E/DX2 analytically ! ! R46 R(39,41) 1.2209 calculate D2E/DX2 analytically ! ! R47 R(40,89) 1.447 calculate D2E/DX2 analytically ! ! R48 R(42,46) 1.5431 calculate D2E/DX2 analytically ! ! R49 R(42,47) 1.0947 calculate D2E/DX2 analytically ! ! R50 R(42,52) 1.4256 calculate D2E/DX2 analytically ! ! R51 R(42,58) 1.533 calculate D2E/DX2 analytically ! ! R52 R(43,44) 1.5407 calculate D2E/DX2 analytically ! ! R53 R(43,51) 1.0908 calculate D2E/DX2 analytically ! ! R54 R(43,52) 1.4384 calculate D2E/DX2 analytically ! ! R55 R(43,53) 1.4031 calculate D2E/DX2 analytically ! ! R56 R(44,45) 1.5323 calculate D2E/DX2 analytically ! ! R57 R(44,48) 1.0967 calculate D2E/DX2 analytically ! ! R58 R(44,54) 1.4206 calculate D2E/DX2 analytically ! ! R59 R(45,46) 1.5632 calculate D2E/DX2 analytically ! ! R60 R(45,49) 1.0927 calculate D2E/DX2 analytically ! ! R61 R(45,56) 1.4311 calculate D2E/DX2 analytically ! ! R62 R(46,50) 1.0869 calculate D2E/DX2 analytically ! ! R63 R(53,69) 1.4423 calculate D2E/DX2 analytically ! ! R64 R(54,55) 0.9731 calculate D2E/DX2 analytically ! ! R65 R(56,57) 0.9729 calculate D2E/DX2 analytically ! ! R66 R(58,59) 1.3261 calculate D2E/DX2 analytically ! ! R67 R(58,60) 1.2235 calculate D2E/DX2 analytically ! ! R68 R(59,61) 1.4515 calculate D2E/DX2 analytically ! ! R69 R(61,62) 1.0895 calculate D2E/DX2 analytically ! ! R70 R(61,63) 1.0895 calculate D2E/DX2 analytically ! ! R71 R(61,64) 1.0902 calculate D2E/DX2 analytically ! ! R72 R(65,69) 1.5312 calculate D2E/DX2 analytically ! ! R73 R(65,70) 1.1016 calculate D2E/DX2 analytically ! ! R74 R(65,75) 1.4289 calculate D2E/DX2 analytically ! ! R75 R(65,82) 1.5363 calculate D2E/DX2 analytically ! ! R76 R(66,67) 1.5396 calculate D2E/DX2 analytically ! ! R77 R(66,74) 1.0944 calculate D2E/DX2 analytically ! ! R78 R(66,75) 1.4243 calculate D2E/DX2 analytically ! ! R79 R(66,76) 1.4129 calculate D2E/DX2 analytically ! ! R80 R(67,68) 1.5444 calculate D2E/DX2 analytically ! ! R81 R(67,71) 1.0945 calculate D2E/DX2 analytically ! ! R82 R(67,78) 1.4087 calculate D2E/DX2 analytically ! ! R83 R(68,69) 1.538 calculate D2E/DX2 analytically ! ! R84 R(68,72) 1.0963 calculate D2E/DX2 analytically ! ! R85 R(68,80) 1.4139 calculate D2E/DX2 analytically ! ! R86 R(69,73) 1.0944 calculate D2E/DX2 analytically ! ! R87 R(76,77) 0.9699 calculate D2E/DX2 analytically ! ! R88 R(78,79) 0.9725 calculate D2E/DX2 analytically ! ! R89 R(80,81) 0.9729 calculate D2E/DX2 analytically ! ! R90 R(82,83) 1.3401 calculate D2E/DX2 analytically ! ! R91 R(82,84) 1.2124 calculate D2E/DX2 analytically ! ! R92 R(83,85) 1.4382 calculate D2E/DX2 analytically ! ! R93 R(85,86) 1.0907 calculate D2E/DX2 analytically ! ! R94 R(85,87) 1.0907 calculate D2E/DX2 analytically ! ! R95 R(85,88) 1.0936 calculate D2E/DX2 analytically ! ! R96 R(89,90) 1.0922 calculate D2E/DX2 analytically ! ! R97 R(89,91) 1.0913 calculate D2E/DX2 analytically ! ! R98 R(89,92) 1.0888 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 123.3545 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 125.9588 calculate D2E/DX2 analytically ! ! A3 A(5,1,93) 157.9218 calculate D2E/DX2 analytically ! ! A4 A(10,1,16) 110.5822 calculate D2E/DX2 analytically ! ! A5 A(10,1,93) 39.5214 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 109.4567 calculate D2E/DX2 analytically ! ! A7 A(3,2,10) 107.5257 calculate D2E/DX2 analytically ! ! A8 A(3,2,11) 119.5662 calculate D2E/DX2 analytically ! ! A9 A(9,2,10) 107.3261 calculate D2E/DX2 analytically ! ! A10 A(9,2,11) 108.9256 calculate D2E/DX2 analytically ! ! A11 A(10,2,11) 103.2849 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 107.4606 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 110.5114 calculate D2E/DX2 analytically ! ! A14 A(2,3,12) 111.5421 calculate D2E/DX2 analytically ! ! A15 A(4,3,6) 107.6608 calculate D2E/DX2 analytically ! ! A16 A(4,3,12) 111.8382 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 107.7752 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 110.6911 calculate D2E/DX2 analytically ! ! A19 A(3,4,7) 107.1477 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 105.7743 calculate D2E/DX2 analytically ! ! A21 A(5,4,7) 109.5084 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 112.4687 calculate D2E/DX2 analytically ! ! A23 A(7,4,14) 111.072 calculate D2E/DX2 analytically ! ! A24 A(1,5,4) 121.3529 calculate D2E/DX2 analytically ! ! A25 A(1,5,8) 118.8724 calculate D2E/DX2 analytically ! ! A26 A(4,5,8) 119.7675 calculate D2E/DX2 analytically ! ! A27 A(1,10,2) 115.4387 calculate D2E/DX2 analytically ! ! A28 A(2,11,27) 125.3097 calculate D2E/DX2 analytically ! ! A29 A(3,12,13) 108.0378 calculate D2E/DX2 analytically ! ! A30 A(4,14,15) 109.0595 calculate D2E/DX2 analytically ! ! A31 A(1,16,17) 112.7871 calculate D2E/DX2 analytically ! ! A32 A(1,16,18) 122.6736 calculate D2E/DX2 analytically ! ! A33 A(17,16,18) 124.533 calculate D2E/DX2 analytically ! ! A34 A(17,16,93) 162.2926 calculate D2E/DX2 analytically ! ! A35 A(16,17,19) 116.3103 calculate D2E/DX2 analytically ! ! A36 A(17,19,20) 105.1494 calculate D2E/DX2 analytically ! ! A37 A(17,19,21) 110.0456 calculate D2E/DX2 analytically ! ! A38 A(17,19,22) 110.0966 calculate D2E/DX2 analytically ! ! A39 A(20,19,21) 110.8659 calculate D2E/DX2 analytically ! ! A40 A(20,19,22) 110.8692 calculate D2E/DX2 analytically ! ! A41 A(21,19,22) 109.7339 calculate D2E/DX2 analytically ! ! A42 A(27,23,28) 108.6742 calculate D2E/DX2 analytically ! ! A43 A(27,23,33) 108.5217 calculate D2E/DX2 analytically ! ! A44 A(27,23,39) 112.297 calculate D2E/DX2 analytically ! ! A45 A(28,23,33) 110.5128 calculate D2E/DX2 analytically ! ! A46 A(28,23,39) 108.4852 calculate D2E/DX2 analytically ! ! A47 A(33,23,39) 108.3563 calculate D2E/DX2 analytically ! ! A48 A(25,24,32) 108.2124 calculate D2E/DX2 analytically ! ! A49 A(25,24,33) 113.1044 calculate D2E/DX2 analytically ! ! A50 A(25,24,34) 112.8848 calculate D2E/DX2 analytically ! ! A51 A(32,24,33) 108.6748 calculate D2E/DX2 analytically ! ! A52 A(32,24,34) 104.3154 calculate D2E/DX2 analytically ! ! A53 A(33,24,34) 109.199 calculate D2E/DX2 analytically ! ! A54 A(24,25,26) 111.1088 calculate D2E/DX2 analytically ! ! A55 A(24,25,29) 106.725 calculate D2E/DX2 analytically ! ! A56 A(24,25,35) 111.9901 calculate D2E/DX2 analytically ! ! A57 A(26,25,29) 107.8748 calculate D2E/DX2 analytically ! ! A58 A(26,25,35) 107.5115 calculate D2E/DX2 analytically ! ! A59 A(29,25,35) 111.5917 calculate D2E/DX2 analytically ! ! A60 A(25,26,27) 111.4451 calculate D2E/DX2 analytically ! ! A61 A(25,26,30) 105.1256 calculate D2E/DX2 analytically ! ! A62 A(25,26,37) 113.7682 calculate D2E/DX2 analytically ! ! A63 A(27,26,30) 107.4048 calculate D2E/DX2 analytically ! ! A64 A(27,26,37) 107.1763 calculate D2E/DX2 analytically ! ! A65 A(30,26,37) 111.8025 calculate D2E/DX2 analytically ! ! A66 A(11,27,23) 107.9695 calculate D2E/DX2 analytically ! ! A67 A(11,27,26) 108.1664 calculate D2E/DX2 analytically ! ! A68 A(11,27,31) 111.9442 calculate D2E/DX2 analytically ! ! A69 A(23,27,26) 106.3225 calculate D2E/DX2 analytically ! ! A70 A(23,27,31) 111.2452 calculate D2E/DX2 analytically ! ! A71 A(26,27,31) 110.9601 calculate D2E/DX2 analytically ! ! A72 A(23,33,24) 115.6426 calculate D2E/DX2 analytically ! ! A73 A(24,34,46) 121.0856 calculate D2E/DX2 analytically ! ! A74 A(25,35,36) 107.9944 calculate D2E/DX2 analytically ! ! A75 A(26,37,38) 108.1932 calculate D2E/DX2 analytically ! ! A76 A(23,39,40) 109.7252 calculate D2E/DX2 analytically ! ! A77 A(23,39,41) 125.3013 calculate D2E/DX2 analytically ! ! A78 A(40,39,41) 124.9433 calculate D2E/DX2 analytically ! ! A79 A(39,40,89) 117.3783 calculate D2E/DX2 analytically ! ! A80 A(46,42,47) 108.2754 calculate D2E/DX2 analytically ! ! A81 A(46,42,52) 110.3859 calculate D2E/DX2 analytically ! ! A82 A(46,42,58) 108.1525 calculate D2E/DX2 analytically ! ! A83 A(47,42,52) 110.3147 calculate D2E/DX2 analytically ! ! A84 A(47,42,58) 106.1115 calculate D2E/DX2 analytically ! ! A85 A(52,42,58) 113.3909 calculate D2E/DX2 analytically ! ! A86 A(44,43,51) 110.7647 calculate D2E/DX2 analytically ! ! A87 A(44,43,52) 112.5709 calculate D2E/DX2 analytically ! ! A88 A(44,43,53) 107.2818 calculate D2E/DX2 analytically ! ! A89 A(51,43,52) 105.1819 calculate D2E/DX2 analytically ! ! A90 A(51,43,53) 110.669 calculate D2E/DX2 analytically ! ! A91 A(52,43,53) 110.4203 calculate D2E/DX2 analytically ! ! A92 A(43,44,45) 111.3002 calculate D2E/DX2 analytically ! ! A93 A(43,44,48) 107.3112 calculate D2E/DX2 analytically ! ! A94 A(43,44,54) 111.5472 calculate D2E/DX2 analytically ! ! A95 A(45,44,48) 109.2198 calculate D2E/DX2 analytically ! ! A96 A(45,44,54) 106.2024 calculate D2E/DX2 analytically ! ! A97 A(48,44,54) 111.2855 calculate D2E/DX2 analytically ! ! A98 A(44,45,46) 111.533 calculate D2E/DX2 analytically ! ! A99 A(44,45,49) 107.6468 calculate D2E/DX2 analytically ! ! A100 A(44,45,56) 110.32 calculate D2E/DX2 analytically ! ! A101 A(46,45,49) 109.3153 calculate D2E/DX2 analytically ! ! A102 A(46,45,56) 111.4595 calculate D2E/DX2 analytically ! ! A103 A(49,45,56) 106.354 calculate D2E/DX2 analytically ! ! A104 A(34,46,42) 105.821 calculate D2E/DX2 analytically ! ! A105 A(34,46,45) 110.8378 calculate D2E/DX2 analytically ! ! A106 A(34,46,50) 109.9846 calculate D2E/DX2 analytically ! ! A107 A(42,46,45) 110.605 calculate D2E/DX2 analytically ! ! A108 A(42,46,50) 108.842 calculate D2E/DX2 analytically ! ! A109 A(45,46,50) 110.6256 calculate D2E/DX2 analytically ! ! A110 A(42,52,43) 114.6205 calculate D2E/DX2 analytically ! ! A111 A(43,53,69) 118.1171 calculate D2E/DX2 analytically ! ! A112 A(44,54,55) 106.1496 calculate D2E/DX2 analytically ! ! A113 A(45,56,57) 107.0768 calculate D2E/DX2 analytically ! ! A114 A(42,58,59) 125.2318 calculate D2E/DX2 analytically ! ! A115 A(42,58,60) 116.4906 calculate D2E/DX2 analytically ! ! A116 A(59,58,60) 118.2763 calculate D2E/DX2 analytically ! ! A117 A(58,59,61) 127.1105 calculate D2E/DX2 analytically ! ! A118 A(59,61,62) 110.5008 calculate D2E/DX2 analytically ! ! A119 A(59,61,63) 110.8821 calculate D2E/DX2 analytically ! ! A120 A(59,61,64) 103.8542 calculate D2E/DX2 analytically ! ! A121 A(62,61,63) 110.6863 calculate D2E/DX2 analytically ! ! A122 A(62,61,64) 110.4301 calculate D2E/DX2 analytically ! ! A123 A(63,61,64) 110.2996 calculate D2E/DX2 analytically ! ! A124 A(69,65,70) 107.7841 calculate D2E/DX2 analytically ! ! A125 A(69,65,75) 110.5105 calculate D2E/DX2 analytically ! ! A126 A(69,65,82) 111.6556 calculate D2E/DX2 analytically ! ! A127 A(70,65,75) 109.6508 calculate D2E/DX2 analytically ! ! A128 A(70,65,82) 108.0633 calculate D2E/DX2 analytically ! ! A129 A(75,65,82) 109.1221 calculate D2E/DX2 analytically ! ! A130 A(67,66,74) 110.4685 calculate D2E/DX2 analytically ! ! A131 A(67,66,75) 112.147 calculate D2E/DX2 analytically ! ! A132 A(67,66,76) 106.4558 calculate D2E/DX2 analytically ! ! A133 A(74,66,75) 104.598 calculate D2E/DX2 analytically ! ! A134 A(74,66,76) 111.2394 calculate D2E/DX2 analytically ! ! A135 A(75,66,76) 112.0283 calculate D2E/DX2 analytically ! ! A136 A(66,67,68) 110.4859 calculate D2E/DX2 analytically ! ! A137 A(66,67,71) 107.6874 calculate D2E/DX2 analytically ! ! A138 A(66,67,78) 110.4237 calculate D2E/DX2 analytically ! ! A139 A(68,67,71) 108.2739 calculate D2E/DX2 analytically ! ! A140 A(68,67,78) 113.4187 calculate D2E/DX2 analytically ! ! A141 A(71,67,78) 106.2843 calculate D2E/DX2 analytically ! ! A142 A(67,68,69) 109.8294 calculate D2E/DX2 analytically ! ! A143 A(67,68,72) 108.7272 calculate D2E/DX2 analytically ! ! A144 A(67,68,80) 112.5622 calculate D2E/DX2 analytically ! ! A145 A(69,68,72) 108.602 calculate D2E/DX2 analytically ! ! A146 A(69,68,80) 110.8107 calculate D2E/DX2 analytically ! ! A147 A(72,68,80) 106.1548 calculate D2E/DX2 analytically ! ! A148 A(53,69,65) 108.883 calculate D2E/DX2 analytically ! ! A149 A(53,69,68) 107.8649 calculate D2E/DX2 analytically ! ! A150 A(53,69,73) 109.6123 calculate D2E/DX2 analytically ! ! A151 A(65,69,68) 110.4541 calculate D2E/DX2 analytically ! ! A152 A(65,69,73) 110.0528 calculate D2E/DX2 analytically ! ! A153 A(68,69,73) 109.9328 calculate D2E/DX2 analytically ! ! A154 A(65,75,66) 113.2798 calculate D2E/DX2 analytically ! ! A155 A(66,76,77) 109.0809 calculate D2E/DX2 analytically ! ! A156 A(67,78,79) 106.6814 calculate D2E/DX2 analytically ! ! A157 A(68,80,81) 106.5681 calculate D2E/DX2 analytically ! ! A158 A(65,82,83) 119.5923 calculate D2E/DX2 analytically ! ! A159 A(65,82,84) 121.2515 calculate D2E/DX2 analytically ! ! A160 A(83,82,84) 119.1211 calculate D2E/DX2 analytically ! ! A161 A(82,83,85) 124.1041 calculate D2E/DX2 analytically ! ! A162 A(83,85,86) 104.9324 calculate D2E/DX2 analytically ! ! A163 A(83,85,87) 110.4371 calculate D2E/DX2 analytically ! ! A164 A(83,85,88) 111.7576 calculate D2E/DX2 analytically ! ! A165 A(86,85,87) 110.3722 calculate D2E/DX2 analytically ! ! A166 A(86,85,88) 109.3571 calculate D2E/DX2 analytically ! ! A167 A(87,85,88) 109.8839 calculate D2E/DX2 analytically ! ! A168 A(40,89,90) 109.1377 calculate D2E/DX2 analytically ! ! A169 A(40,89,91) 110.2822 calculate D2E/DX2 analytically ! ! A170 A(40,89,92) 105.2085 calculate D2E/DX2 analytically ! ! A171 A(90,89,91) 110.565 calculate D2E/DX2 analytically ! ! A172 A(90,89,92) 110.4891 calculate D2E/DX2 analytically ! ! A173 A(91,89,92) 111.0175 calculate D2E/DX2 analytically ! ! A174 A(1,93,18) 39.284 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) -1.3877 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) 179.5961 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) 174.5392 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) -4.4771 calculate D2E/DX2 analytically ! ! D5 D(93,1,5,4) 32.086 calculate D2E/DX2 analytically ! ! D6 D(93,1,5,8) -146.9303 calculate D2E/DX2 analytically ! ! D7 D(5,1,10,2) -19.2661 calculate D2E/DX2 analytically ! ! D8 D(16,1,10,2) 164.2549 calculate D2E/DX2 analytically ! ! D9 D(93,1,10,2) 179.7465 calculate D2E/DX2 analytically ! ! D10 D(5,1,16,17) 9.2838 calculate D2E/DX2 analytically ! ! D11 D(5,1,16,18) -169.8398 calculate D2E/DX2 analytically ! ! D12 D(10,1,16,17) -174.3498 calculate D2E/DX2 analytically ! ! D13 D(10,1,16,18) 6.5266 calculate D2E/DX2 analytically ! ! D14 D(5,1,93,18) 151.0391 calculate D2E/DX2 analytically ! ! D15 D(10,1,93,18) -162.5785 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,4) 50.52 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,6) -66.6889 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,12) 173.436 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,4) -65.7615 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,6) 177.0296 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,12) 57.1545 calculate D2E/DX2 analytically ! ! D22 D(11,2,3,4) 177.096 calculate D2E/DX2 analytically ! ! D23 D(11,2,3,6) 59.8871 calculate D2E/DX2 analytically ! ! D24 D(11,2,3,12) -59.988 calculate D2E/DX2 analytically ! ! D25 D(3,2,10,1) 52.8929 calculate D2E/DX2 analytically ! ! D26 D(9,2,10,1) -64.7804 calculate D2E/DX2 analytically ! ! D27 D(11,2,10,1) -179.7891 calculate D2E/DX2 analytically ! ! D28 D(3,2,11,27) -4.5877 calculate D2E/DX2 analytically ! ! D29 D(9,2,11,27) 122.2364 calculate D2E/DX2 analytically ! ! D30 D(10,2,11,27) -123.9073 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,5) 45.9481 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,7) 165.2961 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,14) -76.1391 calculate D2E/DX2 analytically ! ! D34 D(6,3,4,5) 165.0021 calculate D2E/DX2 analytically ! ! D35 D(6,3,4,7) -75.6499 calculate D2E/DX2 analytically ! ! D36 D(6,3,4,14) 42.9149 calculate D2E/DX2 analytically ! ! D37 D(12,3,4,5) -76.7853 calculate D2E/DX2 analytically ! ! D38 D(12,3,4,7) 42.5627 calculate D2E/DX2 analytically ! ! D39 D(12,3,4,14) 161.1275 calculate D2E/DX2 analytically ! ! D40 D(2,3,12,13) -40.0132 calculate D2E/DX2 analytically ! ! D41 D(4,3,12,13) 80.3659 calculate D2E/DX2 analytically ! ! D42 D(6,3,12,13) -161.4897 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,1) -13.6658 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,8) 165.3418 calculate D2E/DX2 analytically ! ! D45 D(7,4,5,1) -131.5812 calculate D2E/DX2 analytically ! ! D46 D(7,4,5,8) 47.4264 calculate D2E/DX2 analytically ! ! D47 D(14,4,5,1) 104.4118 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,8) -76.5806 calculate D2E/DX2 analytically ! ! D49 D(3,4,14,15) -179.6552 calculate D2E/DX2 analytically ! ! D50 D(5,4,14,15) 59.4044 calculate D2E/DX2 analytically ! ! D51 D(7,4,14,15) -63.7316 calculate D2E/DX2 analytically ! ! D52 D(2,11,27,23) 119.1886 calculate D2E/DX2 analytically ! ! D53 D(2,11,27,26) -126.1422 calculate D2E/DX2 analytically ! ! D54 D(2,11,27,31) -3.5882 calculate D2E/DX2 analytically ! ! D55 D(1,16,17,19) -178.786 calculate D2E/DX2 analytically ! ! D56 D(18,16,17,19) 0.3184 calculate D2E/DX2 analytically ! ! D57 D(93,16,17,19) -14.078 calculate D2E/DX2 analytically ! ! D58 D(18,16,93,1) 174.929 calculate D2E/DX2 analytically ! ! D59 D(16,17,19,20) -179.7605 calculate D2E/DX2 analytically ! ! D60 D(16,17,19,21) -60.3154 calculate D2E/DX2 analytically ! ! D61 D(16,17,19,22) 60.7641 calculate D2E/DX2 analytically ! ! D62 D(28,23,27,11) 163.6449 calculate D2E/DX2 analytically ! ! D63 D(28,23,27,26) 47.7634 calculate D2E/DX2 analytically ! ! D64 D(28,23,27,31) -73.1521 calculate D2E/DX2 analytically ! ! D65 D(33,23,27,11) 43.4247 calculate D2E/DX2 analytically ! ! D66 D(33,23,27,26) -72.4568 calculate D2E/DX2 analytically ! ! D67 D(33,23,27,31) 166.6277 calculate D2E/DX2 analytically ! ! D68 D(39,23,27,11) -76.3339 calculate D2E/DX2 analytically ! ! D69 D(39,23,27,26) 167.7846 calculate D2E/DX2 analytically ! ! D70 D(39,23,27,31) 46.8691 calculate D2E/DX2 analytically ! ! D71 D(27,23,33,24) 44.5839 calculate D2E/DX2 analytically ! ! D72 D(28,23,33,24) -74.4862 calculate D2E/DX2 analytically ! ! D73 D(39,23,33,24) 166.775 calculate D2E/DX2 analytically ! ! D74 D(27,23,39,40) -89.8333 calculate D2E/DX2 analytically ! ! D75 D(27,23,39,41) 88.2458 calculate D2E/DX2 analytically ! ! D76 D(28,23,39,40) 30.2976 calculate D2E/DX2 analytically ! ! D77 D(28,23,39,41) -151.6233 calculate D2E/DX2 analytically ! ! D78 D(33,23,39,40) 150.3118 calculate D2E/DX2 analytically ! ! D79 D(33,23,39,41) -31.6091 calculate D2E/DX2 analytically ! ! D80 D(32,24,25,26) 65.4673 calculate D2E/DX2 analytically ! ! D81 D(32,24,25,29) -51.8909 calculate D2E/DX2 analytically ! ! D82 D(32,24,25,35) -174.2849 calculate D2E/DX2 analytically ! ! D83 D(33,24,25,26) -54.9868 calculate D2E/DX2 analytically ! ! D84 D(33,24,25,29) -172.345 calculate D2E/DX2 analytically ! ! D85 D(33,24,25,35) 65.261 calculate D2E/DX2 analytically ! ! D86 D(34,24,25,26) -179.6084 calculate D2E/DX2 analytically ! ! D87 D(34,24,25,29) 63.0334 calculate D2E/DX2 analytically ! ! D88 D(34,24,25,35) -59.3606 calculate D2E/DX2 analytically ! ! D89 D(25,24,33,23) 18.5316 calculate D2E/DX2 analytically ! ! D90 D(32,24,33,23) -101.6588 calculate D2E/DX2 analytically ! ! D91 D(34,24,33,23) 145.1334 calculate D2E/DX2 analytically ! ! D92 D(25,24,34,46) 98.9549 calculate D2E/DX2 analytically ! ! D93 D(32,24,34,46) -143.7981 calculate D2E/DX2 analytically ! ! D94 D(33,24,34,46) -27.7721 calculate D2E/DX2 analytically ! ! D95 D(24,25,26,27) 24.3794 calculate D2E/DX2 analytically ! ! D96 D(24,25,26,30) 140.4244 calculate D2E/DX2 analytically ! ! D97 D(24,25,26,37) -96.9307 calculate D2E/DX2 analytically ! ! D98 D(29,25,26,27) 141.0349 calculate D2E/DX2 analytically ! ! D99 D(29,25,26,30) -102.92 calculate D2E/DX2 analytically ! ! D100 D(29,25,26,37) 19.7248 calculate D2E/DX2 analytically ! ! D101 D(35,25,26,27) -98.4875 calculate D2E/DX2 analytically ! ! D102 D(35,25,26,30) 17.5575 calculate D2E/DX2 analytically ! ! D103 D(35,25,26,37) 140.2024 calculate D2E/DX2 analytically ! ! D104 D(24,25,35,36) 73.2847 calculate D2E/DX2 analytically ! ! D105 D(26,25,35,36) -164.3927 calculate D2E/DX2 analytically ! ! D106 D(29,25,35,36) -46.2926 calculate D2E/DX2 analytically ! ! D107 D(25,26,27,11) -81.9703 calculate D2E/DX2 analytically ! ! D108 D(25,26,27,23) 33.7783 calculate D2E/DX2 analytically ! ! D109 D(25,26,27,31) 154.8769 calculate D2E/DX2 analytically ! ! D110 D(30,26,27,11) 163.3888 calculate D2E/DX2 analytically ! ! D111 D(30,26,27,23) -80.8625 calculate D2E/DX2 analytically ! ! D112 D(30,26,27,31) 40.236 calculate D2E/DX2 analytically ! ! D113 D(37,26,27,11) 43.1044 calculate D2E/DX2 analytically ! ! D114 D(37,26,27,23) 158.8531 calculate D2E/DX2 analytically ! ! D115 D(37,26,27,31) -80.0484 calculate D2E/DX2 analytically ! ! D116 D(25,26,37,38) -75.5865 calculate D2E/DX2 analytically ! ! D117 D(27,26,37,38) 160.7533 calculate D2E/DX2 analytically ! ! D118 D(30,26,37,38) 43.3114 calculate D2E/DX2 analytically ! ! D119 D(24,34,46,42) 138.1026 calculate D2E/DX2 analytically ! ! D120 D(24,34,46,45) -101.948 calculate D2E/DX2 analytically ! ! D121 D(24,34,46,50) 20.7004 calculate D2E/DX2 analytically ! ! D122 D(23,39,40,89) 173.2995 calculate D2E/DX2 analytically ! ! D123 D(41,39,40,89) -4.788 calculate D2E/DX2 analytically ! ! D124 D(39,40,89,90) -71.5717 calculate D2E/DX2 analytically ! ! D125 D(39,40,89,91) 50.0723 calculate D2E/DX2 analytically ! ! D126 D(39,40,89,92) 169.8544 calculate D2E/DX2 analytically ! ! D127 D(47,42,46,34) -159.386 calculate D2E/DX2 analytically ! ! D128 D(47,42,46,45) 80.5122 calculate D2E/DX2 analytically ! ! D129 D(47,42,46,50) -41.2196 calculate D2E/DX2 analytically ! ! D130 D(52,42,46,34) 79.7653 calculate D2E/DX2 analytically ! ! D131 D(52,42,46,45) -40.3365 calculate D2E/DX2 analytically ! ! D132 D(52,42,46,50) -162.0682 calculate D2E/DX2 analytically ! ! D133 D(58,42,46,34) -44.8144 calculate D2E/DX2 analytically ! ! D134 D(58,42,46,45) -164.9161 calculate D2E/DX2 analytically ! ! D135 D(58,42,46,50) 73.3521 calculate D2E/DX2 analytically ! ! D136 D(46,42,52,43) 67.825 calculate D2E/DX2 analytically ! ! D137 D(47,42,52,43) -51.7986 calculate D2E/DX2 analytically ! ! D138 D(58,42,52,43) -170.6502 calculate D2E/DX2 analytically ! ! D139 D(46,42,58,59) 114.5329 calculate D2E/DX2 analytically ! ! D140 D(46,42,58,60) -65.0498 calculate D2E/DX2 analytically ! ! D141 D(47,42,58,59) -129.4777 calculate D2E/DX2 analytically ! ! D142 D(47,42,58,60) 50.9397 calculate D2E/DX2 analytically ! ! D143 D(52,42,58,59) -8.2345 calculate D2E/DX2 analytically ! ! D144 D(52,42,58,60) 172.1829 calculate D2E/DX2 analytically ! ! D145 D(51,43,44,45) 84.136 calculate D2E/DX2 analytically ! ! D146 D(51,43,44,48) -35.3107 calculate D2E/DX2 analytically ! ! D147 D(51,43,44,54) -157.4432 calculate D2E/DX2 analytically ! ! D148 D(52,43,44,45) -33.3099 calculate D2E/DX2 analytically ! ! D149 D(52,43,44,48) -152.7566 calculate D2E/DX2 analytically ! ! D150 D(52,43,44,54) 85.1109 calculate D2E/DX2 analytically ! ! D151 D(53,43,44,45) -154.9801 calculate D2E/DX2 analytically ! ! D152 D(53,43,44,48) 85.5731 calculate D2E/DX2 analytically ! ! D153 D(53,43,44,54) -36.5594 calculate D2E/DX2 analytically ! ! D154 D(44,43,52,42) -28.0914 calculate D2E/DX2 analytically ! ! D155 D(51,43,52,42) -148.7962 calculate D2E/DX2 analytically ! ! D156 D(53,43,52,42) 91.7789 calculate D2E/DX2 analytically ! ! D157 D(44,43,53,69) -146.3952 calculate D2E/DX2 analytically ! ! D158 D(51,43,53,69) -25.451 calculate D2E/DX2 analytically ! ! D159 D(52,43,53,69) 90.5967 calculate D2E/DX2 analytically ! ! D160 D(43,44,45,46) 55.8844 calculate D2E/DX2 analytically ! ! D161 D(43,44,45,49) 175.7961 calculate D2E/DX2 analytically ! ! D162 D(43,44,45,56) -68.5531 calculate D2E/DX2 analytically ! ! D163 D(48,44,45,46) 174.1887 calculate D2E/DX2 analytically ! ! D164 D(48,44,45,49) -65.8996 calculate D2E/DX2 analytically ! ! D165 D(48,44,45,56) 49.7513 calculate D2E/DX2 analytically ! ! D166 D(54,44,45,46) -65.7024 calculate D2E/DX2 analytically ! ! D167 D(54,44,45,49) 54.2093 calculate D2E/DX2 analytically ! ! D168 D(54,44,45,56) 169.8601 calculate D2E/DX2 analytically ! ! D169 D(43,44,54,55) 48.8391 calculate D2E/DX2 analytically ! ! D170 D(45,44,54,55) 170.2678 calculate D2E/DX2 analytically ! ! D171 D(48,44,54,55) -70.9743 calculate D2E/DX2 analytically ! ! D172 D(44,45,46,34) -135.5266 calculate D2E/DX2 analytically ! ! D173 D(44,45,46,42) -18.4776 calculate D2E/DX2 analytically ! ! D174 D(44,45,46,50) 102.1978 calculate D2E/DX2 analytically ! ! D175 D(49,45,46,34) 105.5507 calculate D2E/DX2 analytically ! ! D176 D(49,45,46,42) -137.4002 calculate D2E/DX2 analytically ! ! D177 D(49,45,46,50) -16.7248 calculate D2E/DX2 analytically ! ! D178 D(56,45,46,34) -11.7311 calculate D2E/DX2 analytically ! ! D179 D(56,45,46,42) 105.3179 calculate D2E/DX2 analytically ! ! D180 D(56,45,46,50) -134.0067 calculate D2E/DX2 analytically ! ! D181 D(44,45,56,57) 97.075 calculate D2E/DX2 analytically ! ! D182 D(46,45,56,57) -27.4046 calculate D2E/DX2 analytically ! ! D183 D(49,45,56,57) -146.4657 calculate D2E/DX2 analytically ! ! D184 D(43,53,69,65) 124.64 calculate D2E/DX2 analytically ! ! D185 D(43,53,69,68) -115.473 calculate D2E/DX2 analytically ! ! D186 D(43,53,69,73) 4.2032 calculate D2E/DX2 analytically ! ! D187 D(42,58,59,61) -7.4291 calculate D2E/DX2 analytically ! ! D188 D(60,58,59,61) 172.1468 calculate D2E/DX2 analytically ! ! D189 D(58,59,61,62) -50.4522 calculate D2E/DX2 analytically ! ! D190 D(58,59,61,63) 72.6609 calculate D2E/DX2 analytically ! ! D191 D(58,59,61,64) -168.8797 calculate D2E/DX2 analytically ! ! D192 D(70,65,69,53) -179.3748 calculate D2E/DX2 analytically ! ! D193 D(70,65,69,68) 62.3561 calculate D2E/DX2 analytically ! ! D194 D(70,65,69,73) -59.2098 calculate D2E/DX2 analytically ! ! D195 D(75,65,69,53) 60.8195 calculate D2E/DX2 analytically ! ! D196 D(75,65,69,68) -57.4496 calculate D2E/DX2 analytically ! ! D197 D(75,65,69,73) -179.0155 calculate D2E/DX2 analytically ! ! D198 D(82,65,69,53) -60.8385 calculate D2E/DX2 analytically ! ! D199 D(82,65,69,68) -179.1076 calculate D2E/DX2 analytically ! ! D200 D(82,65,69,73) 59.3264 calculate D2E/DX2 analytically ! ! D201 D(69,65,75,66) 60.5538 calculate D2E/DX2 analytically ! ! D202 D(70,65,75,66) -58.122 calculate D2E/DX2 analytically ! ! D203 D(82,65,75,66) -176.3042 calculate D2E/DX2 analytically ! ! D204 D(69,65,82,83) 173.2787 calculate D2E/DX2 analytically ! ! D205 D(69,65,82,84) -8.8967 calculate D2E/DX2 analytically ! ! D206 D(70,65,82,83) -68.3517 calculate D2E/DX2 analytically ! ! D207 D(70,65,82,84) 109.4729 calculate D2E/DX2 analytically ! ! D208 D(75,65,82,83) 50.8217 calculate D2E/DX2 analytically ! ! D209 D(75,65,82,84) -131.3537 calculate D2E/DX2 analytically ! ! D210 D(74,66,67,68) 169.4196 calculate D2E/DX2 analytically ! ! D211 D(74,66,67,71) 51.3543 calculate D2E/DX2 analytically ! ! D212 D(74,66,67,78) -64.2914 calculate D2E/DX2 analytically ! ! D213 D(75,66,67,68) 53.1644 calculate D2E/DX2 analytically ! ! D214 D(75,66,67,71) -64.9009 calculate D2E/DX2 analytically ! ! D215 D(75,66,67,78) 179.4533 calculate D2E/DX2 analytically ! ! D216 D(76,66,67,68) -69.6867 calculate D2E/DX2 analytically ! ! D217 D(76,66,67,71) 172.248 calculate D2E/DX2 analytically ! ! D218 D(76,66,67,78) 56.6022 calculate D2E/DX2 analytically ! ! D219 D(67,66,75,65) -58.7689 calculate D2E/DX2 analytically ! ! D220 D(74,66,75,65) -178.5143 calculate D2E/DX2 analytically ! ! D221 D(76,66,75,65) 60.8748 calculate D2E/DX2 analytically ! ! D222 D(67,66,76,77) -160.3782 calculate D2E/DX2 analytically ! ! D223 D(74,66,76,77) -39.9802 calculate D2E/DX2 analytically ! ! D224 D(75,66,76,77) 76.6962 calculate D2E/DX2 analytically ! ! D225 D(66,67,68,69) -50.7025 calculate D2E/DX2 analytically ! ! D226 D(66,67,68,72) 68.0027 calculate D2E/DX2 analytically ! ! D227 D(66,67,68,80) -174.6754 calculate D2E/DX2 analytically ! ! D228 D(71,67,68,69) 67.0031 calculate D2E/DX2 analytically ! ! D229 D(71,67,68,72) -174.2918 calculate D2E/DX2 analytically ! ! D230 D(71,67,68,80) -56.9698 calculate D2E/DX2 analytically ! ! D231 D(78,67,68,69) -175.2978 calculate D2E/DX2 analytically ! ! D232 D(78,67,68,72) -56.5927 calculate D2E/DX2 analytically ! ! D233 D(78,67,68,80) 60.7293 calculate D2E/DX2 analytically ! ! D234 D(66,67,78,79) -53.0532 calculate D2E/DX2 analytically ! ! D235 D(68,67,78,79) 71.5757 calculate D2E/DX2 analytically ! ! D236 D(71,67,78,79) -169.5745 calculate D2E/DX2 analytically ! ! D237 D(67,68,69,53) -65.6717 calculate D2E/DX2 analytically ! ! D238 D(67,68,69,65) 53.2182 calculate D2E/DX2 analytically ! ! D239 D(67,68,69,73) 174.855 calculate D2E/DX2 analytically ! ! D240 D(72,68,69,53) 175.546 calculate D2E/DX2 analytically ! ! D241 D(72,68,69,65) -65.5641 calculate D2E/DX2 analytically ! ! D242 D(72,68,69,73) 56.0728 calculate D2E/DX2 analytically ! ! D243 D(80,68,69,53) 59.3154 calculate D2E/DX2 analytically ! ! D244 D(80,68,69,65) 178.2053 calculate D2E/DX2 analytically ! ! D245 D(80,68,69,73) -60.1578 calculate D2E/DX2 analytically ! ! D246 D(67,68,80,81) 78.6312 calculate D2E/DX2 analytically ! ! D247 D(69,68,80,81) -44.7969 calculate D2E/DX2 analytically ! ! D248 D(72,68,80,81) -162.5319 calculate D2E/DX2 analytically ! ! D249 D(65,82,83,85) 5.0999 calculate D2E/DX2 analytically ! ! D250 D(84,82,83,85) -172.7713 calculate D2E/DX2 analytically ! ! D251 D(82,83,85,86) 159.1141 calculate D2E/DX2 analytically ! ! D252 D(82,83,85,87) -81.948 calculate D2E/DX2 analytically ! ! D253 D(82,83,85,88) 40.7033 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:30:27 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.403636 1.158959 0.873313 2 6 0 -5.480656 -0.734658 -0.260269 3 6 0 -6.507854 -0.495481 -1.366576 4 6 0 -7.845868 -0.136424 -0.686398 5 6 0 -7.631680 0.881582 0.408175 6 1 0 -6.665291 -1.408185 -1.946812 7 1 0 -8.499221 0.289458 -1.461078 8 1 0 -8.480788 1.415071 0.820921 9 1 0 -5.891891 -1.435958 0.474132 10 8 0 -5.268293 0.535042 0.423516 11 8 0 -4.195219 -1.135597 -0.594637 12 8 0 -6.082086 0.519277 -2.262359 13 1 0 -5.663606 1.225854 -1.740323 14 8 0 -8.371944 -1.367227 -0.191229 15 1 0 -9.222236 -1.196112 0.244114 16 6 0 -6.060775 2.221806 1.865826 17 8 0 -7.136019 2.774825 2.420708 18 8 0 -4.908938 2.545525 2.114350 19 6 0 -6.891958 3.834187 3.375178 20 1 0 -7.878984 4.146402 3.712282 21 1 0 -6.297395 3.456518 4.209638 22 1 0 -6.366306 4.660757 2.892152 23 6 0 -2.600987 -0.465667 -2.270212 24 6 0 -1.394355 -1.574404 -0.495338 25 6 0 -1.640500 -2.812264 -1.379800 26 6 0 -3.114819 -2.854007 -1.890565 27 6 0 -3.743440 -1.445119 -1.915096 28 1 0 -2.055022 -0.861788 -3.132216 29 1 0 -1.478907 -3.694230 -0.742132 30 1 0 -3.048210 -3.202310 -2.930460 31 1 0 -4.550954 -1.391195 -2.644904 32 1 0 -2.001797 -1.674882 0.411079 33 8 0 -1.735547 -0.349225 -1.140118 34 8 0 -0.056077 -1.494078 -0.015240 35 8 0 -0.796688 -2.828707 -2.514089 36 1 0 0.111711 -3.055124 -2.213632 37 8 0 -3.963309 -3.676176 -1.114932 38 1 0 -3.769066 -4.601563 -1.331479 39 6 0 -3.118227 0.921211 -2.622565 40 8 0 -3.358502 0.991906 -3.925888 41 8 0 -3.319242 1.823053 -1.824494 42 6 0 1.702486 0.029349 0.482451 43 6 0 3.760904 -1.163946 0.096759 44 6 0 3.332994 -1.068732 -1.380301 45 6 0 1.870862 -1.488625 -1.564405 46 6 0 0.914088 -0.648234 -0.657865 47 1 0 2.179065 0.929941 0.082323 48 1 0 3.978112 -1.747288 -1.951332 49 1 0 1.609436 -1.327356 -2.613034 50 1 0 0.410343 0.118808 -1.240380 51 1 0 4.067027 -2.180806 0.345912 52 8 0 2.686132 -0.861245 1.003537 53 8 0 4.824302 -0.267340 0.281284 54 8 0 3.427140 0.262965 -1.865974 55 1 0 4.308772 0.583615 -1.607547 56 8 0 1.722532 -2.891452 -1.323277 57 1 0 1.419402 -2.992916 -0.404342 58 6 0 0.698801 0.511533 1.536163 59 8 0 0.608273 0.047694 2.775186 60 8 0 -0.078528 1.389823 1.187829 61 6 0 1.315247 -1.087642 3.339121 62 1 0 1.209121 -1.960820 2.696304 63 1 0 2.367045 -0.851059 3.496382 64 1 0 0.818439 -1.256032 4.294857 65 6 0 7.211825 -0.581526 0.516251 66 6 0 7.528628 1.720696 1.043886 67 6 0 6.212320 1.799611 1.838477 68 6 0 5.818047 0.404591 2.371158 69 6 0 5.855481 -0.620982 1.225663 70 1 0 7.983488 -0.864946 1.249614 71 1 0 5.429711 2.138865 1.152636 72 1 0 6.543289 0.101793 3.135484 73 1 0 5.666035 -1.625075 1.617524 74 1 0 7.711313 2.659395 0.511801 75 8 0 7.479428 0.731582 0.020302 76 8 0 8.549273 1.458890 1.985180 77 1 0 9.405466 1.703730 1.600833 78 8 0 6.305014 2.778498 2.847304 79 1 0 7.103733 2.573326 3.362826 80 8 0 4.554394 0.403332 3.005437 81 1 0 3.888155 0.391025 2.296528 82 6 0 7.271638 -1.581337 -0.648645 83 8 0 8.335390 -1.584971 -1.463660 84 8 0 6.391343 -2.396418 -0.823809 85 6 0 9.505001 -0.771667 -1.266590 86 1 0 10.291151 -1.266798 -1.837959 87 1 0 9.336439 0.236454 -1.647303 88 1 0 9.795404 -0.727715 -0.213144 89 6 0 -3.997605 2.192211 -4.420570 90 1 0 -5.041818 2.199861 -4.100374 91 1 0 -3.477021 3.077499 -4.051603 92 1 0 -3.932079 2.124398 -5.505270 93 19 0 -2.671944 1.624544 0.800808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1040408 0.0228226 0.0207198 Leave Link 202 at Thu Oct 23 08:30:27 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8761.1026643221 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:30:27 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 760 771 773 775 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:30:29 2014, MaxMem= 1048576000 cpu: 22.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:30:30 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0569-190032/Gau-70318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 08:30:32 2014, MaxMem= 1048576000 cpu: 21.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.09405540497 DIIS: error= 4.02D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09405540497 IErMin= 1 ErrMin= 4.02D-08 ErrMax= 4.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-12 BMatP= 3.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=5.01D-09 MaxDP=5.63D-07 OVMax= 1.04D-06 SCF Done: E(RB3LYP) = -3496.09405540 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0075 KE= 3.470113209303D+03 PE=-2.569572115271D+04 EE= 9.968411223684D+03 Leave Link 502 at Thu Oct 23 08:31:06 2014, MaxMem= 1048576000 cpu: 264.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 883 NBasis= 883 NAE= 209 NBE= 209 NFC= 0 NFV= 0 NROrb= 883 NOA= 209 NOB= 209 NVA= 674 NVB= 674 Leave Link 801 at Thu Oct 23 08:31:06 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1101.exe) Using compressed storage, NAtomX= 93. Will process 94 centers per pass. Leave Link 1101 at Thu Oct 23 08:31:09 2014, MaxMem= 1048576000 cpu: 25.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Oct 23 08:31:09 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 93. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1048575152. G2DrvN: will do 94 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Thu Oct 23 08:48:15 2014, MaxMem= 1048576000 cpu: 8186.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 1048574183 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 282 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 282 vectors produced by pass 0 Test12= 1.41D-13 1.00D-09 XBig12= 2.82D+02 5.87D+00. AX will form 72 AO Fock derivatives at one time. 279 vectors produced by pass 1 Test12= 1.41D-13 1.00D-09 XBig12= 7.18D+01 1.87D+00. 279 vectors produced by pass 2 Test12= 1.41D-13 1.00D-09 XBig12= 3.95D-01 5.87D-02. 279 vectors produced by pass 3 Test12= 1.41D-13 1.00D-09 XBig12= 1.63D-03 2.46D-03. 279 vectors produced by pass 4 Test12= 1.41D-13 1.00D-09 XBig12= 2.89D-06 1.17D-04. 237 vectors produced by pass 5 Test12= 1.41D-13 1.00D-09 XBig12= 3.09D-09 2.74D-06. 18 vectors produced by pass 6 Test12= 1.41D-13 1.00D-09 XBig12= 2.65D-12 9.12D-08. 3 vectors produced by pass 7 Test12= 1.41D-13 1.00D-09 XBig12= 2.53D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1656 with 282 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 374.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Thu Oct 23 10:41:14 2014, MaxMem= 1048576000 cpu: 54103.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -129.82762 -19.30223 -19.30159 -19.29530 -19.28769 Alpha occ. eigenvalues -- -19.27603 -19.27233 -19.26743 -19.26469 -19.26139 Alpha occ. eigenvalues -- -19.25670 -19.25620 -19.25520 -19.25313 -19.25085 Alpha occ. eigenvalues -- -19.24898 -19.24806 -19.24519 -19.24460 -19.23185 Alpha occ. eigenvalues -- -19.23016 -19.22991 -19.21464 -19.20932 -19.20897 Alpha occ. eigenvalues -- -13.26381 -10.60578 -10.60530 -10.60500 -10.43119 Alpha occ. eigenvalues -- -10.42946 -10.42139 -10.40141 -10.39509 -10.39099 Alpha occ. eigenvalues -- -10.37661 -10.36787 -10.36529 -10.35830 -10.35713 Alpha occ. eigenvalues -- -10.34787 -10.34521 -10.34491 -10.34274 -10.33989 Alpha occ. eigenvalues -- -10.33725 -10.33400 -10.33356 -10.33308 -10.33148 Alpha occ. eigenvalues -- -10.33013 -10.32179 -10.32175 -10.31390 -10.31182 Alpha occ. eigenvalues -- -10.30712 -10.30033 -1.43264 -1.21698 -1.21531 Alpha occ. eigenvalues -- -1.20022 -1.19770 -1.18304 -1.17769 -1.17027 Alpha occ. eigenvalues -- -1.15697 -1.14781 -1.13481 -1.13155 -1.12570 Alpha occ. eigenvalues -- -1.12277 -1.11866 -1.11693 -1.11584 -1.11210 Alpha occ. eigenvalues -- -1.10877 -1.10383 -1.10121 -1.09992 -1.09174 Alpha occ. eigenvalues -- -1.08838 -1.07781 -0.91496 -0.90104 -0.89373 Alpha occ. eigenvalues -- -0.87941 -0.87301 -0.85951 -0.84676 -0.84035 Alpha occ. eigenvalues -- -0.83108 -0.82247 -0.81708 -0.80214 -0.80135 Alpha occ. eigenvalues -- -0.79875 -0.79752 -0.78175 -0.76954 -0.76479 Alpha occ. eigenvalues -- -0.75919 -0.74683 -0.74004 -0.72674 -0.71864 Alpha occ. eigenvalues -- -0.69569 -0.68167 -0.67811 -0.67460 -0.66732 Alpha occ. eigenvalues -- -0.66265 -0.66103 -0.65400 -0.64713 -0.64053 Alpha occ. eigenvalues -- -0.63642 -0.63390 -0.62908 -0.62508 -0.62021 Alpha occ. eigenvalues -- -0.61642 -0.61528 -0.61324 -0.60524 -0.60145 Alpha occ. eigenvalues -- -0.59650 -0.59342 -0.59057 -0.58837 -0.58624 Alpha occ. eigenvalues -- -0.58382 -0.58198 -0.57963 -0.57669 -0.57063 Alpha occ. eigenvalues -- -0.56870 -0.56170 -0.56030 -0.55891 -0.55710 Alpha occ. eigenvalues -- -0.55521 -0.54716 -0.54388 -0.53920 -0.53746 Alpha occ. eigenvalues -- -0.53324 -0.53251 -0.52978 -0.52658 -0.52304 Alpha occ. eigenvalues -- -0.51906 -0.51548 -0.51391 -0.50692 -0.50641 Alpha occ. eigenvalues -- -0.50470 -0.50275 -0.50113 -0.49991 -0.49276 Alpha occ. eigenvalues -- -0.48941 -0.48612 -0.48107 -0.47784 -0.47200 Alpha occ. eigenvalues -- -0.46995 -0.46808 -0.46591 -0.46296 -0.45900 Alpha occ. eigenvalues -- -0.45725 -0.45215 -0.44784 -0.44664 -0.44445 Alpha occ. eigenvalues -- -0.43976 -0.43724 -0.43088 -0.42568 -0.42225 Alpha occ. eigenvalues -- -0.42192 -0.42048 -0.41116 -0.41025 -0.40979 Alpha occ. eigenvalues -- -0.40653 -0.40490 -0.39989 -0.39725 -0.39552 Alpha occ. eigenvalues -- -0.39143 -0.39048 -0.38775 -0.38629 -0.37839 Alpha occ. eigenvalues -- -0.37686 -0.37562 -0.37324 -0.37244 -0.37103 Alpha occ. eigenvalues -- -0.36909 -0.36664 -0.36402 -0.34970 -0.34661 Alpha occ. eigenvalues -- -0.34597 -0.33950 -0.33785 -0.31893 Alpha virt. eigenvalues -- -0.14768 -0.10723 -0.09442 -0.08774 -0.07520 Alpha virt. eigenvalues -- -0.06993 -0.06497 -0.06023 -0.03614 -0.02968 Alpha virt. eigenvalues -- -0.02491 -0.02023 -0.01889 -0.01435 -0.00828 Alpha virt. eigenvalues -- -0.00300 0.00573 0.01103 0.01310 0.01385 Alpha virt. eigenvalues -- 0.01823 0.02210 0.02219 0.02564 0.02714 Alpha virt. eigenvalues -- 0.02977 0.03021 0.03716 0.04161 0.04357 Alpha virt. eigenvalues -- 0.04523 0.04831 0.04935 0.05072 0.05355 Alpha virt. eigenvalues -- 0.05466 0.05509 0.05898 0.06295 0.06535 Alpha virt. eigenvalues -- 0.06844 0.07005 0.07223 0.07362 0.07622 Alpha virt. eigenvalues -- 0.07719 0.07933 0.08032 0.08181 0.08392 Alpha virt. eigenvalues -- 0.08518 0.08806 0.09113 0.09283 0.09520 Alpha virt. eigenvalues -- 0.09701 0.10006 0.10502 0.10577 0.10747 Alpha virt. eigenvalues -- 0.10944 0.11235 0.11501 0.11842 0.12008 Alpha virt. eigenvalues -- 0.12172 0.12497 0.12851 0.13057 0.13242 Alpha virt. eigenvalues -- 0.13464 0.13881 0.14054 0.14398 0.14681 Alpha virt. eigenvalues -- 0.14970 0.15544 0.15719 0.16110 0.16174 Alpha virt. eigenvalues -- 0.16693 0.17275 0.17631 0.17991 0.18428 Alpha virt. eigenvalues -- 0.19037 0.19303 0.19712 0.20277 0.20510 Alpha virt. eigenvalues -- 0.21217 0.21850 0.22940 0.23379 0.23516 Alpha virt. eigenvalues -- 0.23825 0.23961 0.24042 0.24763 0.25077 Alpha virt. eigenvalues -- 0.25448 0.25912 0.26643 0.27323 0.27833 Alpha virt. eigenvalues -- 0.28691 0.30075 0.31219 0.32123 0.32243 Alpha virt. eigenvalues -- 0.32937 0.33096 0.34992 0.38090 0.40651 Alpha virt. eigenvalues -- 0.41131 0.41377 0.41471 0.41960 0.42255 Alpha virt. eigenvalues -- 0.42462 0.42838 0.43324 0.43677 0.44266 Alpha virt. eigenvalues -- 0.44814 0.45223 0.45454 0.45643 0.46212 Alpha virt. eigenvalues -- 0.46498 0.46829 0.47033 0.47133 0.47442 Alpha virt. eigenvalues -- 0.47526 0.47904 0.48345 0.48531 0.48709 Alpha virt. eigenvalues -- 0.49051 0.49331 0.49624 0.49879 0.50422 Alpha virt. eigenvalues -- 0.50664 0.51229 0.51361 0.51558 0.51902 Alpha virt. eigenvalues -- 0.52402 0.52597 0.53034 0.53415 0.53889 Alpha virt. eigenvalues -- 0.54318 0.54418 0.54711 0.55312 0.55556 Alpha virt. eigenvalues -- 0.55761 0.56126 0.56382 0.57400 0.57973 Alpha virt. eigenvalues -- 0.58676 0.58960 0.59461 0.59837 0.60124 Alpha virt. eigenvalues -- 0.60555 0.60821 0.61230 0.62214 0.62450 Alpha virt. eigenvalues -- 0.62844 0.63151 0.63844 0.64081 0.64699 Alpha virt. eigenvalues -- 0.65520 0.65962 0.66533 0.67152 0.67503 Alpha virt. eigenvalues -- 0.68030 0.68266 0.68810 0.69556 0.69815 Alpha virt. eigenvalues -- 0.70215 0.71064 0.71365 0.71560 0.71857 Alpha virt. eigenvalues -- 0.72551 0.72587 0.72840 0.73690 0.74142 Alpha virt. eigenvalues -- 0.74272 0.74432 0.74640 0.75208 0.75400 Alpha virt. eigenvalues -- 0.75949 0.76296 0.76534 0.76564 0.76789 Alpha virt. eigenvalues -- 0.76883 0.77583 0.77791 0.78092 0.78145 Alpha virt. eigenvalues -- 0.78325 0.78937 0.79326 0.79683 0.79872 Alpha virt. eigenvalues -- 0.80278 0.80707 0.81059 0.81270 0.81451 Alpha virt. eigenvalues -- 0.81812 0.82190 0.82369 0.82719 0.83265 Alpha virt. eigenvalues -- 0.83386 0.84199 0.84627 0.84907 0.85220 Alpha virt. eigenvalues -- 0.85540 0.86085 0.86331 0.86667 0.87113 Alpha virt. eigenvalues -- 0.87506 0.87694 0.88200 0.88434 0.88925 Alpha virt. eigenvalues -- 0.89429 0.89662 0.90039 0.90669 0.90783 Alpha virt. eigenvalues -- 0.90982 0.91184 0.91458 0.92212 0.92818 Alpha virt. eigenvalues -- 0.93193 0.94409 0.94733 0.94882 0.95358 Alpha virt. eigenvalues -- 0.95953 0.96053 0.96746 0.97318 0.97460 Alpha virt. eigenvalues -- 0.98058 0.98354 0.98426 0.98539 0.98823 Alpha virt. eigenvalues -- 0.99282 1.00077 1.00905 1.01056 1.01417 Alpha virt. eigenvalues -- 1.01707 1.02642 1.02798 1.03344 1.03995 Alpha virt. eigenvalues -- 1.04380 1.05065 1.05896 1.06542 1.06742 Alpha virt. eigenvalues -- 1.07032 1.07611 1.08154 1.08492 1.08850 Alpha virt. eigenvalues -- 1.09701 1.10552 1.11344 1.11862 1.12471 Alpha virt. eigenvalues -- 1.13209 1.13599 1.13815 1.14373 1.14673 Alpha virt. eigenvalues -- 1.14988 1.15573 1.16093 1.16983 1.17730 Alpha virt. eigenvalues -- 1.18337 1.19071 1.19603 1.20007 1.20893 Alpha virt. eigenvalues -- 1.21223 1.21643 1.22407 1.22799 1.23475 Alpha virt. eigenvalues -- 1.23827 1.24537 1.25481 1.26241 1.26690 Alpha virt. eigenvalues -- 1.27017 1.27739 1.28335 1.28435 1.28675 Alpha virt. eigenvalues -- 1.29485 1.29596 1.30075 1.30989 1.32290 Alpha virt. eigenvalues -- 1.32712 1.32972 1.33524 1.34154 1.34698 Alpha virt. eigenvalues -- 1.35567 1.36003 1.36729 1.37282 1.38399 Alpha virt. eigenvalues -- 1.38733 1.40215 1.40483 1.41048 1.41236 Alpha virt. eigenvalues -- 1.41543 1.42241 1.42599 1.43250 1.44184 Alpha virt. eigenvalues -- 1.44658 1.44793 1.45806 1.45932 1.46697 Alpha virt. eigenvalues -- 1.47394 1.48440 1.49093 1.49907 1.50102 Alpha virt. eigenvalues -- 1.50731 1.51348 1.51693 1.52323 1.53078 Alpha virt. eigenvalues -- 1.53683 1.53828 1.54407 1.54511 1.55330 Alpha virt. eigenvalues -- 1.55723 1.56665 1.56851 1.57485 1.57732 Alpha virt. eigenvalues -- 1.58624 1.58998 1.59779 1.60183 1.60602 Alpha virt. eigenvalues -- 1.60924 1.61554 1.62078 1.62643 1.62952 Alpha virt. eigenvalues -- 1.62986 1.63241 1.63528 1.64212 1.64627 Alpha virt. eigenvalues -- 1.65082 1.66085 1.66781 1.67153 1.67583 Alpha virt. eigenvalues -- 1.67835 1.68241 1.68409 1.69144 1.69352 Alpha virt. eigenvalues -- 1.70128 1.70551 1.70781 1.71220 1.72074 Alpha virt. eigenvalues -- 1.72448 1.73004 1.73293 1.73708 1.74416 Alpha virt. eigenvalues -- 1.74668 1.74838 1.75046 1.75570 1.75950 Alpha virt. eigenvalues -- 1.76638 1.77039 1.77487 1.77934 1.78565 Alpha virt. eigenvalues -- 1.78812 1.78964 1.79391 1.79746 1.80418 Alpha virt. eigenvalues -- 1.81175 1.81622 1.82311 1.82412 1.83028 Alpha virt. eigenvalues -- 1.83412 1.84373 1.84546 1.85070 1.85358 Alpha virt. eigenvalues -- 1.85660 1.86123 1.86678 1.86946 1.87339 Alpha virt. eigenvalues -- 1.87837 1.88675 1.88762 1.89004 1.89454 Alpha virt. eigenvalues -- 1.90121 1.90662 1.91159 1.91411 1.91904 Alpha virt. eigenvalues -- 1.92301 1.93404 1.93653 1.94175 1.94342 Alpha virt. eigenvalues -- 1.94441 1.94830 1.94998 1.95893 1.96304 Alpha virt. eigenvalues -- 1.96731 1.97676 1.98352 1.98817 1.99318 Alpha virt. eigenvalues -- 1.99964 2.00488 2.00583 2.00703 2.01365 Alpha virt. eigenvalues -- 2.01855 2.02222 2.02620 2.03112 2.03352 Alpha virt. eigenvalues -- 2.03661 2.04594 2.04658 2.04781 2.05501 Alpha virt. eigenvalues -- 2.06294 2.07113 2.07204 2.07877 2.08079 Alpha virt. eigenvalues -- 2.08262 2.09167 2.09525 2.10135 2.10221 Alpha virt. eigenvalues -- 2.10824 2.12083 2.12651 2.13743 2.14240 Alpha virt. eigenvalues -- 2.14604 2.14772 2.15790 2.15838 2.16475 Alpha virt. eigenvalues -- 2.17293 2.17887 2.18154 2.18458 2.19407 Alpha virt. eigenvalues -- 2.19477 2.20022 2.20128 2.20363 2.21324 Alpha virt. eigenvalues -- 2.21576 2.21789 2.22635 2.23967 2.25092 Alpha virt. eigenvalues -- 2.25117 2.26081 2.26760 2.27082 2.28374 Alpha virt. eigenvalues -- 2.30029 2.30889 2.31258 2.32027 2.32998 Alpha virt. eigenvalues -- 2.34536 2.34650 2.36003 2.36463 2.36864 Alpha virt. eigenvalues -- 2.37921 2.38182 2.39140 2.39658 2.39882 Alpha virt. eigenvalues -- 2.40426 2.40863 2.42304 2.43269 2.43746 Alpha virt. eigenvalues -- 2.44161 2.44517 2.45081 2.45892 2.46159 Alpha virt. eigenvalues -- 2.46562 2.47496 2.47898 2.48178 2.48944 Alpha virt. eigenvalues -- 2.49313 2.49982 2.50659 2.51308 2.52027 Alpha virt. eigenvalues -- 2.52730 2.53101 2.54172 2.54710 2.54843 Alpha virt. eigenvalues -- 2.56205 2.56750 2.57456 2.57915 2.58317 Alpha virt. eigenvalues -- 2.58723 2.59413 2.60223 2.60313 2.61313 Alpha virt. eigenvalues -- 2.62335 2.62829 2.63858 2.64579 2.65084 Alpha virt. eigenvalues -- 2.65863 2.66829 2.67527 2.69173 2.70854 Alpha virt. eigenvalues -- 2.72077 2.73007 2.73401 2.75054 2.75887 Alpha virt. eigenvalues -- 2.76622 2.77579 2.79166 2.79255 2.80014 Alpha virt. eigenvalues -- 2.81083 2.81908 2.82159 2.83548 2.84204 Alpha virt. eigenvalues -- 2.85676 2.86499 2.87249 2.87994 2.88320 Alpha virt. eigenvalues -- 2.90267 2.90979 2.91155 2.91772 2.92060 Alpha virt. eigenvalues -- 2.92652 2.94027 2.95118 2.96653 2.97657 Alpha virt. eigenvalues -- 2.99384 3.00301 3.00552 3.01678 3.03329 Alpha virt. eigenvalues -- 3.04295 3.05424 3.08942 3.12233 3.12727 Alpha virt. eigenvalues -- 3.13315 3.17277 3.66035 3.69828 3.72389 Alpha virt. eigenvalues -- 3.74815 3.77745 3.82319 3.84787 3.85513 Alpha virt. eigenvalues -- 3.86705 3.87788 3.90797 3.93046 3.95915 Alpha virt. eigenvalues -- 3.97560 3.99373 4.00950 4.01771 4.05787 Alpha virt. eigenvalues -- 4.06622 4.09846 4.12627 4.16824 4.17960 Alpha virt. eigenvalues -- 4.19203 4.19960 4.21700 4.22538 4.23954 Alpha virt. eigenvalues -- 4.25605 4.26296 4.30055 4.31942 4.32541 Alpha virt. eigenvalues -- 4.33204 4.36706 4.38194 4.40967 4.44122 Alpha virt. eigenvalues -- 4.44814 4.47199 4.49704 4.53325 4.53901 Alpha virt. eigenvalues -- 4.54779 4.58873 4.60042 4.62628 4.63468 Alpha virt. eigenvalues -- 4.70771 4.73694 4.82288 4.90033 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.310719 2 C 0.375106 3 C 0.041401 4 C 0.076354 5 C -0.194957 6 H 0.193667 7 H 0.169940 8 H 0.188241 9 H 0.194584 10 O -0.565415 11 O -0.511959 12 O -0.642344 13 H 0.424153 14 O -0.614525 15 H 0.409908 16 C 0.631044 17 O -0.447897 18 O -0.516009 19 C -0.237953 20 H 0.193837 21 H 0.194076 22 H 0.192083 23 C 0.067632 24 C 0.391049 25 C 0.036688 26 C 0.129899 27 C 0.038268 28 H 0.212934 29 H 0.145504 30 H 0.173596 31 H 0.203190 32 H 0.165239 33 O -0.544198 34 O -0.559003 35 O -0.663664 36 H 0.449535 37 O -0.619484 38 H 0.412644 39 C 0.653813 40 O -0.430857 41 O -0.525095 42 C 0.016337 43 C 0.367044 44 C 0.045748 45 C 0.092391 46 C 0.100425 47 H 0.207273 48 H 0.189089 49 H 0.180275 50 H 0.208107 51 H 0.180471 52 O -0.541602 53 O -0.534365 54 O -0.640906 55 H 0.422696 56 O -0.642739 57 H 0.419950 58 C 0.647352 59 O -0.438095 60 O -0.510270 61 C -0.232926 62 H 0.173936 63 H 0.206351 64 H 0.186923 65 C -0.001073 66 C 0.283077 67 C 0.116611 68 C 0.105589 69 C 0.079530 70 H 0.177933 71 H 0.148811 72 H 0.154748 73 H 0.166621 74 H 0.161049 75 O -0.495869 76 O -0.624983 77 H 0.416408 78 O -0.615744 79 H 0.404535 80 O -0.637943 81 H 0.410290 82 C 0.632883 83 O -0.430907 84 O -0.457810 85 C -0.217351 86 H 0.190083 87 H 0.183241 88 H 0.154311 89 C -0.247480 90 H 0.195202 91 H 0.194973 92 H 0.196415 93 K 0.651637 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310719 2 C 0.569690 3 C 0.235068 4 C 0.246294 5 C -0.006716 10 O -0.565415 11 O -0.511959 12 O -0.218191 14 O -0.204616 16 C 0.631044 17 O -0.447897 18 O -0.516009 19 C 0.342044 23 C 0.280566 24 C 0.556288 25 C 0.182192 26 C 0.303495 27 C 0.241458 33 O -0.544198 34 O -0.559003 35 O -0.214129 37 O -0.206840 39 C 0.653813 40 O -0.430857 41 O -0.525095 42 C 0.223610 43 C 0.547515 44 C 0.234838 45 C 0.272666 46 C 0.308532 52 O -0.541602 53 O -0.534365 54 O -0.218210 56 O -0.222789 58 C 0.647352 59 O -0.438095 60 O -0.510270 61 C 0.334284 65 C 0.176860 66 C 0.444126 67 C 0.265423 68 C 0.260337 69 C 0.246151 75 O -0.495869 76 O -0.208575 78 O -0.211209 80 O -0.227653 82 C 0.632883 83 O -0.430907 84 O -0.457810 85 C 0.310284 89 C 0.339110 93 K 0.651637 APT charges: 1 1 C 0.324082 2 C 0.967092 3 C 0.300176 4 C 0.518277 5 C -0.195222 6 H 0.017414 7 H -0.065086 8 H 0.064147 9 H -0.033190 10 O -0.856026 11 O -0.887010 12 O -0.601595 13 H 0.279367 14 O -0.623162 15 H 0.280449 16 C 1.285429 17 O -0.901103 18 O -0.807638 19 C 0.517867 20 H 0.014603 21 H -0.007331 22 H -0.011530 23 C 0.324918 24 C 0.993018 25 C 0.298845 26 C 0.469735 27 C 0.465385 28 H 0.022826 29 H -0.054885 30 H -0.051630 31 H -0.000931 32 H -0.067224 33 O -0.807929 34 O -0.925337 35 O -0.716769 36 H 0.440485 37 O -0.591491 38 H 0.259420 39 C 1.097588 40 O -0.838966 41 O -0.747984 42 C 0.351760 43 C 0.986724 44 C 0.339434 45 C 0.392883 46 C 0.399234 47 H 0.013475 48 H -0.021164 49 H -0.022172 50 H 0.031648 51 H -0.014311 52 O -0.897173 53 O -0.935266 54 O -0.593384 55 H 0.296217 56 O -0.667878 57 H 0.306100 58 C 1.208964 59 O -0.788148 60 O -0.919012 61 C 0.478803 62 H -0.002764 63 H 0.032267 64 H -0.004001 65 C 0.310980 66 C 0.865722 67 C 0.381930 68 C 0.403117 69 C 0.479945 70 H -0.016663 71 H -0.025861 72 H -0.027768 73 H -0.030653 74 H -0.065833 75 O -0.782063 76 O -0.651637 77 H 0.270841 78 O -0.601725 79 H 0.284096 80 O -0.662539 81 H 0.298082 82 C 1.207995 83 O -0.870344 84 O -0.797478 85 C 0.494104 86 H -0.001341 87 H -0.004418 88 H -0.027778 89 C 0.476430 90 H 0.001516 91 H 0.002407 92 H 0.017459 93 K 0.950156 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.324082 2 C 0.933902 3 C 0.317590 4 C 0.453191 5 C -0.131074 10 O -0.856026 11 O -0.887010 12 O -0.322228 14 O -0.342713 16 C 1.285429 17 O -0.901103 18 O -0.807638 19 C 0.513609 23 C 0.347743 24 C 0.925794 25 C 0.243960 26 C 0.418106 27 C 0.464454 33 O -0.807929 34 O -0.925337 35 O -0.276285 37 O -0.332070 39 C 1.097588 40 O -0.838966 41 O -0.747984 42 C 0.365235 43 C 0.972413 44 C 0.318270 45 C 0.370711 46 C 0.430881 52 O -0.897173 53 O -0.935266 54 O -0.297166 56 O -0.361779 58 C 1.208964 59 O -0.788148 60 O -0.919012 61 C 0.504305 65 C 0.294317 66 C 0.799889 67 C 0.356069 68 C 0.375349 69 C 0.449293 75 O -0.782063 76 O -0.380796 78 O -0.317629 80 O -0.364456 82 C 1.207995 83 O -0.870344 84 O -0.797478 85 C 0.460567 89 C 0.497812 93 K 0.950156 Electronic spatial extent (au): = 49463.7730 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.9736 Y= 2.4794 Z= 0.8180 Tot= 7.4463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.2527 YY= -278.2790 ZZ= -283.0787 XY= -13.9331 XZ= 3.2341 YZ= -4.6019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 144.2841 YY= -69.7422 ZZ= -74.5419 XY= -13.9331 XZ= 3.2341 YZ= -4.6019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 318.0527 YYY= 56.7151 ZZZ= 28.4009 XYY= -164.5661 XXY= 342.0396 XXZ= 189.4908 XZZ= -145.6471 YZZ= 71.1502 YYZ= 32.9672 XYZ= -112.8204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27516.0759 YYYY= -4951.0812 ZZZZ= -6084.5761 XXXY= 1123.4543 XXXZ= -1959.9553 YYYX= 1069.8370 YYYZ= -1020.6313 ZZZX= -1497.2247 ZZZY= -1316.9905 XXYY= -8247.6592 XXZZ= -8362.6552 YYZZ= -1762.8469 XXYZ= 6.8511 YYXZ= -602.9937 ZZXY= -44.0070 N-N= 8.761102664322D+03 E-N=-2.569572110333D+04 KE= 3.470113209303D+03 Exact polarizability: 457.091 0.216 330.647 3.649 28.714 335.594 Approx polarizability: 560.900 13.373 496.691 12.543 17.217 496.238 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 10:41:15 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 10:41:16 2014, MaxMem= 1048576000 cpu: 7.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 10:41:17 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 23 10:57:58 2014, MaxMem= 1048576000 cpu: 7994.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.74364277D+00 9.75463673D-01 3.21816939D-01 Polarizability= 4.57090630D+02 2.16049447D-01 3.30646504D+02 3.64949791D+00 2.87140861D+01 3.35593906D+02 Full mass-weighted force constant matrix: Low frequencies --- -3.4670 -1.9223 -0.0002 0.0018 0.0021 3.2279 Low frequencies --- 8.5425 14.5544 18.3574 Diagonal vibrational polarizability: 580.3721790 451.9411275 361.2899450 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 8.4530 14.5378 18.2905 Red. masses -- 6.7784 7.0204 6.8455 Frc consts -- 0.0003 0.0009 0.0013 IR Inten -- 0.7910 0.6661 0.0909 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.04 0.06 0.02 0.05 0.00 0.00 -0.01 2 6 -0.01 0.03 -0.01 0.02 0.01 0.04 0.01 -0.03 0.04 3 6 0.01 0.04 -0.02 0.00 0.01 0.06 -0.02 -0.08 0.05 4 6 0.01 0.07 -0.04 0.02 0.02 0.09 -0.01 -0.08 0.07 5 6 0.02 0.07 -0.05 0.05 0.02 0.08 -0.01 -0.04 0.02 6 1 0.00 0.03 -0.01 -0.02 0.00 0.07 -0.01 -0.10 0.08 7 1 0.02 0.07 -0.05 0.00 0.02 0.11 -0.04 -0.13 0.06 8 1 0.02 0.09 -0.06 0.06 0.02 0.11 -0.01 -0.03 0.01 9 1 -0.03 0.04 0.00 0.04 0.02 0.05 0.03 -0.01 0.07 10 8 0.01 0.03 -0.02 0.05 0.01 0.03 0.00 0.00 0.00 11 8 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 -0.02 0.03 12 8 0.03 0.02 -0.03 -0.02 0.00 0.05 -0.05 -0.09 0.01 13 1 0.04 0.02 -0.03 0.00 0.00 0.03 -0.07 -0.07 -0.01 14 8 -0.02 0.08 -0.03 0.02 0.02 0.11 0.03 -0.08 0.12 15 1 -0.02 0.10 -0.04 0.03 0.03 0.13 0.04 -0.08 0.14 16 6 0.02 0.06 -0.05 0.09 0.02 0.04 0.00 0.05 -0.06 17 8 0.03 0.09 -0.07 0.10 0.02 0.07 -0.01 0.06 -0.08 18 8 0.03 0.04 -0.04 0.09 0.02 0.01 -0.01 0.07 -0.08 19 6 0.04 0.10 -0.08 0.13 0.02 0.07 -0.01 0.11 -0.13 20 1 0.04 0.12 -0.09 0.13 0.01 0.09 -0.01 0.11 -0.13 21 1 0.02 0.09 -0.07 0.15 0.02 0.05 0.00 0.15 -0.11 22 1 0.06 0.08 -0.08 0.11 0.02 0.05 -0.02 0.09 -0.17 23 6 0.01 -0.03 0.02 -0.02 -0.01 -0.02 -0.03 -0.02 -0.01 24 6 -0.02 -0.04 0.04 0.00 0.00 -0.03 0.01 0.03 -0.01 25 6 -0.03 -0.04 0.05 -0.01 -0.01 -0.02 0.02 0.01 0.00 26 6 -0.02 -0.02 0.03 -0.02 -0.01 0.00 0.02 -0.02 0.03 27 6 0.00 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.02 28 1 0.02 -0.05 0.03 -0.03 -0.02 -0.03 -0.04 -0.02 -0.01 29 1 -0.04 -0.04 0.05 -0.01 -0.01 -0.02 0.06 0.02 0.01 30 1 -0.01 -0.03 0.03 -0.03 -0.01 0.00 0.00 -0.03 0.04 31 1 0.01 -0.01 0.01 -0.03 -0.01 0.02 -0.02 -0.05 0.03 32 1 -0.02 -0.02 0.04 0.01 0.01 -0.03 0.01 0.03 -0.01 33 8 0.00 -0.04 0.03 0.00 -0.01 -0.04 -0.01 0.01 -0.03 34 8 -0.02 -0.05 0.04 0.01 -0.01 -0.05 0.01 0.05 -0.02 35 8 -0.01 -0.06 0.05 -0.02 -0.02 -0.03 0.00 0.03 -0.01 36 1 -0.02 -0.06 0.07 -0.02 -0.03 -0.03 0.01 0.06 -0.03 37 8 -0.04 -0.01 0.02 -0.01 -0.01 0.01 0.04 -0.02 0.06 38 1 -0.05 -0.01 0.03 -0.01 -0.01 0.00 0.06 -0.02 0.08 39 6 0.04 -0.03 0.00 -0.02 -0.02 -0.03 -0.06 -0.03 -0.03 40 8 0.05 -0.03 0.00 -0.05 -0.03 -0.02 -0.08 -0.06 -0.02 41 8 0.05 -0.02 -0.01 0.00 -0.01 -0.03 -0.05 -0.02 -0.04 42 6 0.00 -0.07 0.06 0.01 -0.01 -0.08 0.00 0.06 0.00 43 6 0.00 -0.04 0.01 0.00 -0.04 -0.02 -0.01 0.05 -0.02 44 6 -0.02 -0.03 0.02 0.02 -0.08 -0.03 0.00 0.09 -0.01 45 6 -0.02 -0.05 0.04 0.01 -0.06 -0.04 0.00 0.09 -0.03 46 6 -0.01 -0.05 0.05 0.01 -0.03 -0.07 0.00 0.07 -0.01 47 1 -0.01 -0.06 0.08 0.04 -0.03 -0.10 -0.01 0.06 0.01 48 1 -0.02 -0.02 0.00 0.02 -0.10 -0.01 0.00 0.11 -0.03 49 1 -0.04 -0.05 0.04 0.03 -0.07 -0.05 0.00 0.11 -0.02 50 1 0.00 -0.04 0.06 0.02 -0.04 -0.09 -0.01 0.07 0.00 51 1 0.03 -0.04 -0.01 -0.01 -0.04 0.01 -0.03 0.04 -0.04 52 8 0.01 -0.08 0.03 -0.01 -0.01 -0.04 0.00 0.05 -0.01 53 8 -0.02 -0.02 0.01 0.00 -0.05 -0.03 0.01 0.03 0.01 54 8 -0.05 -0.02 0.03 0.05 -0.09 -0.07 0.00 0.11 0.02 55 1 -0.05 -0.01 0.02 0.05 -0.10 -0.06 0.00 0.10 0.03 56 8 0.00 -0.05 0.04 -0.02 -0.05 -0.03 0.01 0.09 -0.05 57 1 0.03 -0.05 0.05 -0.03 -0.03 -0.03 0.02 0.07 -0.05 58 6 0.01 -0.10 0.08 0.01 0.04 -0.11 -0.01 0.04 0.00 59 8 0.03 -0.12 0.07 -0.05 0.04 -0.11 -0.01 0.02 0.00 60 8 0.00 -0.10 0.10 0.06 0.08 -0.13 -0.01 0.04 0.01 61 6 0.03 -0.13 0.04 -0.13 0.00 -0.10 -0.02 0.01 -0.02 62 1 0.02 -0.12 0.02 -0.14 0.01 -0.13 -0.02 0.02 -0.04 63 1 0.03 -0.14 0.04 -0.12 -0.05 -0.05 -0.01 0.00 -0.01 64 1 0.04 -0.15 0.04 -0.18 0.00 -0.13 -0.02 -0.01 -0.03 65 6 0.00 0.06 -0.06 0.00 0.02 0.04 0.01 -0.03 -0.01 66 6 -0.07 0.06 0.01 -0.09 0.03 0.07 0.07 -0.07 0.11 67 6 -0.06 -0.01 0.04 -0.12 -0.02 0.04 0.07 -0.08 0.11 68 6 0.01 -0.05 0.01 -0.08 -0.04 0.01 0.04 -0.09 0.04 69 6 0.02 -0.01 -0.03 -0.02 -0.02 0.00 0.01 -0.04 -0.01 70 1 0.03 0.06 -0.09 -0.01 0.04 0.06 0.01 -0.09 -0.03 71 1 -0.08 -0.02 0.07 -0.11 -0.04 0.02 0.08 -0.02 0.13 72 1 0.04 -0.04 -0.02 -0.09 -0.02 0.03 0.03 -0.15 0.03 73 1 0.06 -0.03 -0.05 0.00 -0.04 -0.01 -0.01 -0.05 -0.06 74 1 -0.12 0.08 0.03 -0.11 0.04 0.09 0.10 -0.05 0.16 75 8 -0.06 0.09 -0.02 -0.03 0.04 0.06 0.04 -0.01 0.06 76 8 -0.04 0.07 -0.02 -0.11 0.06 0.10 0.06 -0.15 0.10 77 1 -0.06 0.11 -0.03 -0.11 0.09 0.13 0.07 -0.15 0.11 78 8 -0.07 -0.04 0.06 -0.18 -0.03 0.05 0.10 -0.13 0.16 79 1 -0.06 -0.03 0.05 -0.19 0.00 0.07 0.09 -0.18 0.16 80 8 0.02 -0.11 0.04 -0.09 -0.09 -0.01 0.04 -0.09 0.04 81 1 0.01 -0.11 0.05 -0.08 -0.12 -0.02 0.04 -0.03 0.04 82 6 0.00 0.10 -0.09 0.05 0.04 0.03 -0.02 0.03 -0.07 83 8 -0.02 0.17 -0.13 0.08 0.08 0.06 -0.03 0.06 -0.08 84 8 0.03 0.08 -0.09 0.08 0.01 0.00 -0.04 0.05 -0.10 85 6 -0.05 0.21 -0.14 0.05 0.11 0.10 -0.01 0.02 -0.05 86 1 -0.04 0.26 -0.17 0.08 0.14 0.12 -0.03 0.03 -0.08 87 1 -0.09 0.21 -0.11 0.03 0.11 0.10 0.01 0.04 0.00 88 1 -0.02 0.20 -0.14 0.02 0.11 0.11 0.00 -0.04 -0.05 89 6 0.08 -0.03 -0.02 -0.06 -0.04 -0.02 -0.12 -0.08 -0.04 90 1 0.07 -0.01 -0.03 -0.05 -0.03 0.00 -0.11 -0.10 -0.02 91 1 0.09 -0.03 -0.02 -0.05 -0.03 -0.05 -0.13 -0.07 -0.06 92 1 0.09 -0.04 -0.01 -0.09 -0.05 -0.02 -0.13 -0.10 -0.03 93 19 0.02 -0.01 0.00 0.05 0.04 -0.05 -0.01 0.04 -0.05 4 5 6 A A A Frequencies -- 24.4685 26.9589 32.5198 Red. masses -- 6.1995 6.8613 6.5841 Frc consts -- 0.0022 0.0029 0.0041 IR Inten -- 0.5975 1.2769 1.2334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.05 0.01 0.02 -0.07 0.02 0.01 2 6 0.00 0.01 -0.03 0.01 0.03 -0.03 -0.02 0.05 0.01 3 6 0.02 0.02 -0.04 0.00 0.05 -0.01 0.00 0.05 -0.02 4 6 0.01 0.02 -0.05 0.01 0.06 0.01 -0.02 0.05 -0.05 5 6 -0.01 -0.01 -0.02 0.04 0.02 0.04 -0.06 0.03 -0.03 6 1 0.02 0.03 -0.05 -0.02 0.05 -0.02 0.01 0.05 -0.02 7 1 0.02 0.04 -0.06 0.02 0.10 0.02 0.01 0.06 -0.07 8 1 -0.02 -0.03 -0.01 0.05 0.01 0.08 -0.07 0.01 -0.04 9 1 -0.01 0.00 -0.04 0.01 0.03 -0.03 -0.03 0.02 -0.02 10 8 -0.01 0.00 -0.01 0.04 0.02 -0.03 -0.06 0.03 0.03 11 8 0.01 0.02 -0.01 0.00 0.02 -0.04 0.00 0.11 0.03 12 8 0.03 0.03 -0.02 0.01 0.04 -0.02 0.03 0.05 0.00 13 1 0.04 0.02 -0.01 0.04 0.03 -0.02 0.05 0.03 0.00 14 8 -0.01 0.01 -0.10 -0.01 0.06 -0.02 -0.04 0.04 -0.09 15 1 -0.02 0.00 -0.11 0.00 0.07 -0.01 -0.05 0.03 -0.12 16 6 -0.03 -0.05 0.04 0.07 -0.03 0.06 -0.09 0.00 0.04 17 8 -0.04 -0.09 0.07 0.09 -0.10 0.15 -0.10 -0.03 0.05 18 8 -0.03 -0.04 0.04 0.08 -0.02 0.01 -0.09 0.01 0.04 19 6 -0.05 -0.13 0.11 0.12 -0.15 0.20 -0.12 -0.05 0.07 20 1 -0.05 -0.16 0.13 0.13 -0.20 0.28 -0.13 -0.07 0.08 21 1 -0.03 -0.15 0.09 0.18 -0.18 0.14 -0.12 -0.05 0.07 22 1 -0.07 -0.10 0.14 0.07 -0.10 0.22 -0.13 -0.02 0.10 23 6 0.02 0.00 0.00 -0.01 -0.04 -0.07 0.01 -0.04 0.00 24 6 0.00 0.01 0.03 -0.02 0.02 -0.03 0.01 0.00 0.03 25 6 0.01 0.00 0.04 -0.02 -0.01 0.01 -0.03 -0.03 0.09 26 6 0.01 0.00 0.02 -0.01 -0.02 0.00 -0.04 -0.02 0.14 27 6 0.02 0.00 0.00 -0.01 -0.02 -0.04 0.00 0.00 0.05 28 1 0.03 -0.01 0.01 -0.01 -0.07 -0.06 0.00 -0.08 0.01 29 1 -0.01 0.01 0.06 -0.02 0.01 0.04 -0.02 -0.01 0.12 30 1 0.02 -0.02 0.03 -0.01 -0.05 0.01 -0.09 -0.11 0.16 31 1 0.03 -0.01 -0.01 -0.02 -0.04 -0.03 0.00 -0.02 0.04 32 1 -0.01 0.03 0.02 -0.04 0.06 -0.04 0.04 0.05 0.06 33 8 0.01 0.01 0.01 0.00 0.00 -0.08 0.02 -0.02 0.00 34 8 0.00 0.03 0.04 -0.03 0.02 0.00 0.03 -0.02 -0.02 35 8 0.02 -0.02 0.05 -0.01 -0.04 0.02 -0.06 -0.08 0.07 36 1 0.01 -0.04 0.07 0.00 0.00 0.03 -0.05 -0.03 0.05 37 8 0.00 0.01 0.03 -0.02 0.00 0.02 -0.05 0.07 0.23 38 1 0.00 0.01 0.04 -0.01 -0.01 0.06 -0.09 0.05 0.30 39 6 0.03 -0.01 -0.02 -0.01 -0.05 -0.12 0.04 -0.04 -0.02 40 8 0.05 -0.01 -0.02 -0.04 -0.10 -0.11 0.06 -0.05 -0.02 41 8 0.02 0.00 -0.02 0.01 -0.01 -0.15 0.03 -0.03 -0.03 42 6 0.00 0.04 -0.02 -0.02 -0.01 0.06 0.01 0.02 -0.04 43 6 -0.01 -0.01 0.07 -0.02 0.03 0.01 0.02 0.03 -0.07 44 6 0.01 -0.08 0.06 -0.03 0.07 0.01 0.00 0.03 -0.06 45 6 0.01 -0.06 0.06 -0.02 0.05 0.02 0.00 0.01 -0.05 46 6 0.01 -0.01 0.00 -0.02 0.03 0.03 0.01 0.00 -0.03 47 1 0.02 0.01 -0.07 -0.03 0.01 0.09 -0.01 0.03 -0.04 48 1 0.01 -0.12 0.10 -0.02 0.09 -0.01 0.01 0.04 -0.07 49 1 0.03 -0.10 0.04 -0.03 0.05 0.02 -0.01 0.01 -0.04 50 1 0.02 -0.04 -0.04 -0.01 0.05 0.05 -0.01 -0.01 -0.02 51 1 -0.04 0.00 0.13 0.00 0.02 -0.03 0.01 0.02 -0.07 52 8 -0.02 0.06 0.04 -0.02 -0.02 0.02 0.03 0.03 -0.05 53 8 0.01 -0.02 0.04 -0.03 0.04 0.03 0.03 0.01 -0.07 54 8 0.04 -0.11 -0.01 -0.05 0.08 0.05 -0.02 0.04 -0.05 55 1 0.04 -0.11 0.00 -0.05 0.08 0.05 -0.01 0.04 -0.07 56 8 -0.02 -0.05 0.11 0.00 0.04 0.01 0.02 0.01 -0.05 57 1 -0.06 0.00 0.10 0.03 0.03 0.01 0.07 0.00 -0.04 58 6 -0.01 0.12 -0.07 -0.02 -0.05 0.08 0.00 -0.01 -0.03 59 8 -0.05 0.17 -0.05 0.02 -0.05 0.08 0.02 -0.02 -0.03 60 8 0.03 0.12 -0.12 -0.05 -0.06 0.10 -0.03 -0.04 -0.02 61 6 -0.11 0.16 0.00 0.06 -0.03 0.06 0.04 -0.02 -0.05 62 1 -0.12 0.14 0.02 0.06 -0.04 0.07 0.05 -0.01 -0.06 63 1 -0.11 0.12 0.03 0.06 -0.01 0.03 0.04 -0.01 -0.05 64 1 -0.15 0.20 -0.01 0.09 -0.04 0.08 0.04 -0.04 -0.05 65 6 0.01 -0.01 -0.03 -0.03 0.01 0.01 0.03 0.00 -0.02 66 6 0.01 -0.02 0.02 0.01 0.00 0.00 0.04 -0.01 0.04 67 6 0.03 -0.04 0.05 0.02 0.02 0.01 0.01 -0.02 0.00 68 6 0.05 -0.05 0.03 0.00 0.03 0.02 0.00 -0.03 -0.04 69 6 0.03 -0.03 0.01 -0.02 0.03 0.02 0.01 0.00 -0.06 70 1 0.03 -0.03 -0.06 -0.03 0.00 0.01 0.01 -0.02 0.00 71 1 0.02 -0.03 0.08 0.02 0.04 0.02 0.03 -0.01 -0.02 72 1 0.06 -0.07 0.01 0.00 0.02 0.02 -0.02 -0.05 -0.03 73 1 0.05 -0.04 0.00 -0.03 0.03 0.03 0.00 -0.01 -0.08 74 1 0.00 -0.01 0.04 0.03 0.00 0.00 0.06 0.00 0.06 75 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.06 0.01 0.02 76 8 0.04 -0.04 -0.01 0.02 -0.02 0.00 0.01 -0.03 0.07 77 1 0.03 -0.04 -0.03 0.02 -0.03 -0.01 0.02 -0.03 0.10 78 8 0.06 -0.06 0.07 0.04 0.02 0.01 -0.01 -0.04 0.02 79 1 0.07 -0.07 0.05 0.05 0.01 0.01 -0.03 -0.05 0.04 80 8 0.06 -0.07 0.05 0.00 0.05 0.02 -0.01 -0.03 -0.06 81 1 0.04 -0.03 0.06 0.00 0.07 0.02 -0.01 -0.04 -0.06 82 6 -0.03 0.02 -0.05 -0.05 0.00 0.01 0.07 0.03 -0.04 83 8 -0.09 0.07 -0.13 -0.05 -0.02 0.01 0.13 0.01 0.04 84 8 -0.02 -0.01 -0.01 -0.06 0.01 0.02 0.05 0.07 -0.12 85 6 -0.09 0.09 -0.18 -0.04 -0.04 0.01 0.14 -0.03 0.14 86 1 -0.11 0.11 -0.23 -0.05 -0.05 0.00 0.17 -0.03 0.18 87 1 -0.13 0.09 -0.16 -0.02 -0.03 0.01 0.19 -0.01 0.16 88 1 -0.03 0.07 -0.20 -0.03 -0.04 0.01 0.07 -0.07 0.16 89 6 0.05 -0.01 -0.03 -0.06 -0.13 -0.15 0.08 -0.05 -0.05 90 1 0.05 -0.01 -0.04 -0.05 -0.11 -0.12 0.08 -0.02 -0.05 91 1 0.06 -0.01 -0.04 -0.05 -0.11 -0.21 0.09 -0.05 -0.06 92 1 0.06 -0.02 -0.03 -0.09 -0.18 -0.15 0.08 -0.06 -0.04 93 19 -0.02 0.03 -0.01 0.02 0.06 -0.14 -0.06 -0.02 0.01 7 8 9 A A A Frequencies -- 38.6649 44.2871 54.3766 Red. masses -- 7.2450 6.6131 8.2402 Frc consts -- 0.0064 0.0076 0.0144 IR Inten -- 0.3656 0.6971 2.3847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.04 0.01 0.01 0.02 -0.01 -0.02 0.05 2 6 0.06 0.04 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 3 6 0.01 -0.03 0.04 0.02 0.03 0.01 -0.02 0.04 0.01 4 6 0.01 -0.12 0.08 0.01 0.05 -0.02 -0.01 0.02 0.03 5 6 -0.04 -0.10 0.06 0.01 0.05 -0.01 -0.01 0.02 0.03 6 1 0.06 -0.04 0.05 0.01 0.04 0.00 -0.03 0.06 -0.02 7 1 -0.05 -0.18 0.10 0.04 0.07 -0.03 -0.03 0.02 0.04 8 1 -0.07 -0.14 0.07 0.02 0.07 -0.03 0.00 0.05 0.02 9 1 0.14 -0.01 0.01 -0.01 -0.01 0.00 0.03 -0.07 -0.07 10 8 -0.02 0.05 0.02 0.00 -0.02 0.05 -0.02 -0.05 0.06 11 8 0.09 0.19 -0.03 0.01 0.01 0.02 0.02 0.10 -0.06 12 8 -0.07 0.00 0.03 0.05 0.02 0.01 -0.03 0.06 0.03 13 1 -0.08 0.01 0.02 0.07 0.01 0.02 0.00 0.04 0.03 14 8 0.12 -0.16 0.10 -0.02 0.06 -0.03 0.01 0.01 0.03 15 1 0.12 -0.23 0.13 -0.02 0.08 -0.04 0.01 0.00 0.05 16 6 -0.08 0.02 0.00 0.02 0.01 0.03 0.03 -0.02 0.04 17 8 -0.10 -0.03 0.03 0.02 0.05 -0.01 0.05 0.10 -0.04 18 8 -0.09 0.10 -0.04 0.02 -0.03 0.05 0.05 -0.12 0.10 19 6 -0.14 0.01 -0.01 0.04 0.05 -0.01 0.10 0.11 -0.07 20 1 -0.14 -0.05 0.02 0.04 0.09 -0.04 0.11 0.24 -0.15 21 1 -0.08 0.07 -0.02 0.00 0.03 0.01 0.00 0.08 -0.01 22 1 -0.21 0.03 -0.04 0.08 0.02 0.00 0.23 0.03 -0.07 23 6 0.05 0.05 -0.08 0.00 -0.04 0.00 -0.01 0.00 -0.10 24 6 0.02 0.06 -0.05 0.04 -0.03 -0.01 -0.01 0.02 -0.07 25 6 -0.02 0.03 0.00 0.02 -0.03 -0.01 -0.04 -0.01 -0.03 26 6 -0.02 0.07 0.02 -0.01 -0.04 0.06 -0.04 0.01 -0.02 27 6 0.04 0.09 -0.03 0.00 -0.03 0.03 -0.01 0.03 -0.06 28 1 0.02 0.03 -0.09 -0.01 -0.06 0.00 -0.04 0.00 -0.12 29 1 -0.04 0.05 0.03 0.05 -0.04 -0.02 -0.06 0.01 0.00 30 1 -0.06 0.01 0.04 -0.06 -0.08 0.07 -0.07 -0.03 -0.01 31 1 0.02 0.10 -0.01 0.00 -0.04 0.03 -0.03 0.02 -0.04 32 1 0.00 0.12 -0.05 0.06 -0.03 0.00 -0.04 0.07 -0.08 33 8 0.09 0.05 -0.10 0.02 -0.04 -0.01 0.04 0.00 -0.13 34 8 0.02 0.00 -0.04 0.06 -0.04 -0.06 -0.03 0.00 -0.04 35 8 -0.03 -0.02 0.00 -0.03 -0.01 -0.04 -0.04 -0.06 -0.03 36 1 -0.03 -0.01 0.00 -0.01 0.03 -0.08 -0.04 -0.04 -0.02 37 8 -0.05 0.15 0.08 0.02 0.00 0.14 -0.06 0.07 0.02 38 1 -0.10 0.13 0.13 0.00 -0.01 0.17 -0.09 0.05 0.07 39 6 0.04 0.05 -0.07 0.02 -0.04 0.00 -0.03 0.01 -0.06 40 8 0.01 0.05 -0.06 0.04 -0.02 0.00 -0.05 0.04 -0.06 41 8 0.04 0.04 -0.06 0.02 -0.04 0.01 -0.04 -0.02 -0.03 42 6 0.03 -0.04 0.02 0.00 0.01 -0.04 0.00 -0.04 0.00 43 6 0.03 -0.06 0.03 0.01 0.03 -0.03 0.00 -0.03 0.05 44 6 0.04 -0.05 0.02 0.03 0.07 -0.04 0.02 -0.07 0.04 45 6 0.04 -0.03 0.00 0.04 0.06 -0.08 0.02 -0.05 0.01 46 6 0.05 -0.01 -0.01 0.02 0.01 -0.05 0.01 -0.03 -0.02 47 1 0.05 -0.03 0.06 0.00 0.02 -0.03 0.03 -0.05 0.01 48 1 0.04 -0.06 0.03 0.05 0.08 -0.05 0.03 -0.08 0.07 49 1 0.06 -0.02 0.00 0.05 0.11 -0.08 0.05 -0.05 0.01 50 1 0.08 0.01 -0.01 -0.02 0.01 -0.03 0.04 -0.02 -0.03 51 1 0.03 -0.05 0.03 0.01 0.03 -0.05 0.03 -0.02 0.07 52 8 0.02 -0.06 0.02 0.00 0.01 -0.04 -0.03 -0.06 0.02 53 8 0.02 -0.04 0.04 0.01 0.03 0.00 -0.04 0.02 0.07 54 8 0.07 -0.05 0.03 0.04 0.08 -0.01 0.04 -0.08 0.01 55 1 0.06 -0.06 0.05 0.02 0.08 0.03 0.04 -0.08 0.03 56 8 0.00 -0.03 -0.01 0.04 0.05 -0.16 -0.02 -0.05 0.01 57 1 0.01 -0.03 -0.01 0.09 0.00 -0.15 -0.01 -0.04 0.01 58 6 0.00 -0.08 0.01 -0.01 -0.01 -0.05 0.00 -0.01 -0.02 59 8 0.01 -0.08 0.01 -0.04 -0.05 -0.06 0.02 0.08 0.02 60 8 -0.02 -0.10 0.01 -0.01 -0.01 -0.04 -0.03 -0.05 -0.07 61 6 0.03 -0.06 0.02 -0.03 -0.05 -0.07 0.07 0.15 0.10 62 1 0.04 -0.07 0.03 0.00 -0.04 -0.09 0.08 0.09 0.19 63 1 0.02 -0.05 0.02 -0.03 -0.03 -0.06 0.07 0.19 0.05 64 1 0.03 -0.06 0.02 -0.04 -0.07 -0.08 0.10 0.23 0.13 65 6 0.02 -0.01 0.02 -0.02 -0.01 0.06 -0.01 0.04 0.00 66 6 -0.03 0.01 -0.03 0.02 -0.01 0.05 0.03 0.03 0.01 67 6 -0.02 -0.01 -0.01 0.00 0.03 0.01 0.06 0.03 0.05 68 6 0.01 -0.01 0.02 -0.04 0.05 0.02 0.03 0.03 0.03 69 6 0.02 -0.02 0.04 -0.03 0.03 0.04 0.00 0.03 0.03 70 1 0.03 0.02 0.01 -0.03 -0.03 0.07 0.00 0.03 -0.02 71 1 -0.04 -0.03 0.00 0.03 0.04 -0.01 0.05 0.07 0.08 72 1 0.03 0.02 0.02 -0.07 0.05 0.05 0.03 0.01 0.03 73 1 0.04 -0.02 0.05 -0.06 0.04 0.05 0.03 0.03 0.04 74 1 -0.07 0.00 -0.05 0.07 -0.02 0.05 0.03 0.03 0.02 75 8 -0.03 -0.01 -0.01 0.02 -0.02 0.06 -0.02 0.04 0.00 76 8 -0.01 0.05 -0.04 -0.01 -0.04 0.08 0.06 -0.01 -0.02 77 1 -0.02 0.07 -0.06 0.01 -0.07 0.10 0.05 0.00 -0.04 78 8 -0.03 0.01 -0.03 0.00 0.05 0.00 0.11 0.00 0.07 79 1 -0.01 0.04 -0.04 -0.02 0.03 0.03 0.12 -0.02 0.04 80 8 0.02 -0.02 0.03 -0.06 0.09 -0.02 0.03 0.05 0.03 81 1 0.01 -0.04 0.03 -0.04 0.07 -0.04 0.04 0.10 0.02 82 6 0.01 -0.03 0.04 -0.05 -0.04 0.08 -0.01 0.06 -0.02 83 8 -0.03 0.00 -0.01 -0.16 0.02 -0.05 0.02 0.04 0.02 84 8 0.05 -0.09 0.11 -0.01 -0.12 0.22 -0.04 0.10 -0.07 85 6 -0.06 0.06 -0.10 -0.17 0.07 -0.20 0.03 0.01 0.08 86 1 -0.06 0.07 -0.12 -0.21 0.08 -0.26 0.04 0.00 0.10 87 1 -0.12 0.04 -0.12 -0.24 0.05 -0.22 0.07 0.02 0.09 88 1 -0.01 0.11 -0.11 -0.06 0.12 -0.23 -0.01 -0.02 0.09 89 6 -0.02 0.04 -0.04 0.07 -0.01 0.00 -0.08 0.04 -0.01 90 1 -0.01 0.04 0.00 0.07 0.01 0.00 -0.08 0.01 0.01 91 1 -0.01 0.05 -0.06 0.08 -0.02 0.01 -0.10 0.04 0.01 92 1 -0.07 0.04 -0.04 0.08 -0.01 0.00 -0.10 0.08 -0.01 93 19 -0.02 0.05 -0.05 -0.02 -0.10 0.03 -0.04 -0.25 -0.01 10 11 12 A A A Frequencies -- 55.1044 56.2144 60.6929 Red. masses -- 5.7099 5.5150 5.8448 Frc consts -- 0.0102 0.0103 0.0127 IR Inten -- 0.3263 3.1648 0.7453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.01 0.00 0.01 0.01 -0.02 0.01 2 6 -0.02 0.00 -0.02 0.01 -0.01 0.02 0.02 -0.02 0.01 3 6 -0.01 0.02 -0.03 -0.01 -0.04 0.03 0.01 -0.04 0.02 4 6 -0.01 0.02 -0.04 0.00 -0.05 0.06 0.01 -0.04 0.03 5 6 -0.02 0.01 -0.03 0.00 -0.03 0.04 0.01 -0.03 0.02 6 1 -0.01 0.02 -0.04 -0.01 -0.05 0.05 0.01 -0.04 0.03 7 1 0.00 0.04 -0.05 -0.03 -0.07 0.07 0.00 -0.06 0.03 8 1 -0.02 0.01 -0.03 0.00 -0.04 0.06 0.01 -0.03 0.01 9 1 -0.03 0.00 -0.03 0.03 0.01 0.04 0.04 -0.03 0.01 10 8 -0.02 0.00 -0.02 0.01 0.01 -0.01 0.01 -0.02 0.01 11 8 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.03 0.01 0.00 12 8 0.01 0.02 -0.02 -0.04 -0.04 0.01 0.00 -0.05 0.00 13 1 0.00 0.02 -0.01 -0.04 -0.03 -0.01 0.01 -0.04 -0.02 14 8 -0.03 0.02 -0.07 0.03 -0.05 0.09 0.03 -0.04 0.05 15 1 -0.03 0.03 -0.07 0.04 -0.06 0.11 0.04 -0.05 0.06 16 6 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.02 -0.02 0.01 17 8 -0.02 -0.01 -0.01 0.01 -0.02 0.02 0.03 0.00 0.00 18 8 -0.02 -0.02 0.00 0.01 0.04 -0.04 0.02 -0.03 0.01 19 6 -0.02 -0.02 0.00 0.01 -0.01 0.01 0.04 0.00 -0.01 20 1 -0.02 -0.02 -0.01 0.01 -0.03 0.04 0.04 0.02 -0.01 21 1 -0.03 -0.03 0.00 0.05 0.01 -0.01 0.03 0.00 0.00 22 1 -0.01 -0.02 0.01 -0.03 0.01 -0.01 0.05 -0.01 -0.01 23 6 -0.01 0.02 0.00 0.01 0.00 0.00 0.01 -0.02 -0.01 24 6 0.00 0.03 0.00 -0.03 -0.03 0.01 0.01 0.00 0.00 25 6 0.02 0.03 0.00 -0.05 -0.03 0.02 0.03 0.01 -0.02 26 6 0.01 0.01 0.00 -0.03 0.01 -0.04 0.02 -0.02 0.03 27 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.00 28 1 -0.01 0.03 -0.01 0.01 -0.01 0.01 0.01 -0.03 0.00 29 1 0.03 0.03 -0.01 -0.10 -0.03 0.03 0.08 0.00 -0.04 30 1 0.02 0.00 0.00 0.01 0.05 -0.06 -0.02 -0.06 0.04 31 1 0.00 -0.01 -0.01 -0.02 0.04 -0.01 0.01 -0.03 0.01 32 1 -0.01 0.02 -0.01 -0.02 -0.01 0.02 0.00 -0.01 -0.02 33 8 -0.01 0.02 -0.01 -0.01 -0.02 0.02 0.00 0.00 -0.01 34 8 -0.01 0.04 0.02 -0.02 -0.05 0.00 0.00 0.04 0.02 35 8 0.01 0.04 -0.01 -0.01 -0.07 0.05 0.00 0.05 -0.05 36 1 0.01 0.02 -0.01 -0.02 -0.08 0.08 0.01 0.07 -0.08 37 8 0.03 0.00 0.01 -0.08 -0.01 -0.12 0.05 0.01 0.10 38 1 0.04 0.00 0.01 -0.08 -0.01 -0.14 0.04 0.00 0.12 39 6 -0.05 0.01 0.01 0.05 0.01 0.00 0.04 -0.01 -0.03 40 8 -0.11 -0.02 0.02 0.13 0.05 -0.01 0.15 0.03 -0.05 41 8 -0.02 0.01 0.01 0.02 0.00 0.00 -0.01 -0.02 -0.02 42 6 0.04 0.00 0.01 -0.02 -0.03 -0.03 0.00 0.03 0.03 43 6 0.02 -0.03 -0.04 -0.01 0.01 -0.04 -0.04 0.00 -0.02 44 6 -0.01 -0.02 -0.03 -0.03 -0.02 -0.04 -0.04 0.07 -0.01 45 6 -0.02 0.00 0.00 -0.02 -0.06 0.00 -0.04 0.09 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0.12 0.07 0.05 0.15 0.09 65 6 0.03 -0.03 0.02 -0.02 0.01 0.01 -0.04 -0.03 -0.02 66 6 0.00 -0.03 0.05 0.08 -0.02 0.09 -0.12 -0.01 -0.04 67 6 -0.04 -0.03 -0.02 0.04 0.04 0.00 -0.10 -0.06 -0.01 68 6 -0.04 -0.03 -0.03 -0.05 0.05 -0.03 -0.03 -0.07 0.00 69 6 0.00 -0.04 -0.02 -0.04 0.04 -0.02 -0.03 -0.05 -0.01 70 1 0.01 -0.04 0.05 -0.06 -0.06 0.03 -0.02 0.00 -0.03 71 1 -0.01 -0.05 -0.07 0.10 0.08 -0.05 -0.13 -0.10 0.00 72 1 -0.07 -0.02 0.00 -0.11 0.02 0.01 0.00 -0.04 -0.02 73 1 0.00 -0.04 -0.02 -0.06 0.05 -0.01 -0.03 -0.06 -0.03 74 1 0.03 -0.03 0.06 0.18 -0.02 0.13 -0.17 -0.01 -0.06 75 8 0.05 -0.03 0.04 0.07 0.01 0.06 -0.09 -0.02 -0.03 76 8 -0.05 -0.03 0.10 0.00 -0.12 0.15 -0.09 0.05 -0.06 77 1 -0.03 -0.04 0.15 0.04 -0.17 0.22 -0.10 0.08 -0.09 78 8 -0.11 -0.02 -0.03 0.02 0.03 0.02 -0.13 -0.04 -0.03 79 1 -0.14 -0.01 0.02 -0.04 -0.02 0.08 -0.11 0.00 -0.04 80 8 -0.06 -0.03 -0.07 -0.09 0.11 -0.09 -0.02 -0.12 0.03 81 1 -0.04 -0.07 -0.09 -0.05 0.09 -0.13 -0.03 -0.12 0.05 82 6 0.05 -0.03 0.03 -0.03 0.04 -0.02 -0.03 -0.03 -0.02 83 8 0.01 0.03 -0.03 -0.05 0.06 -0.04 -0.01 -0.05 0.01 84 8 0.10 -0.10 0.08 -0.04 0.04 -0.02 -0.05 -0.01 -0.05 85 6 -0.01 0.09 -0.08 -0.02 0.01 -0.02 -0.02 -0.05 0.03 86 1 -0.01 0.11 -0.10 -0.04 0.00 -0.04 -0.01 -0.04 0.03 87 1 -0.07 0.07 -0.09 0.01 0.03 0.01 -0.02 -0.04 0.04 88 1 0.02 0.12 -0.09 -0.02 -0.03 -0.02 -0.03 -0.06 0.03 89 6 -0.18 -0.05 0.03 0.21 0.09 -0.02 0.25 0.08 -0.06 90 1 -0.18 -0.12 0.02 0.22 0.18 -0.01 0.25 0.18 -0.07 91 1 -0.23 -0.02 0.04 0.28 0.06 -0.03 0.33 0.04 -0.07 92 1 -0.17 -0.04 0.03 0.20 0.08 -0.02 0.26 0.06 -0.06 93 19 0.02 -0.01 0.01 0.00 0.04 -0.01 0.00 -0.05 -0.02 13 14 15 A A A Frequencies -- 68.6725 74.0108 76.6333 Red. masses -- 6.4007 7.2514 6.6801 Frc consts -- 0.0178 0.0234 0.0231 IR Inten -- 5.2106 3.6727 10.7822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.03 0.03 -0.05 0.04 0.00 -0.03 0.05 2 6 0.02 -0.01 -0.02 0.07 -0.01 0.00 0.00 -0.02 0.02 3 6 0.02 0.00 -0.01 0.10 0.04 -0.01 0.00 0.01 0.02 4 6 0.02 -0.03 0.01 0.08 -0.01 -0.03 0.00 0.01 0.02 5 6 0.01 -0.04 0.02 0.04 -0.05 0.01 0.00 -0.02 0.04 6 1 0.02 0.01 -0.03 0.12 0.07 -0.07 0.00 0.01 0.01 7 1 0.00 -0.03 0.02 0.09 0.02 -0.03 0.01 0.03 0.02 8 1 0.00 -0.04 0.02 0.03 -0.06 0.00 0.00 -0.03 0.05 9 1 0.05 -0.05 -0.05 0.05 -0.04 -0.04 -0.01 -0.02 0.01 10 8 0.00 -0.03 0.02 0.04 -0.04 0.06 0.00 -0.02 0.04 11 8 0.04 0.06 -0.04 0.07 0.03 0.00 -0.01 -0.03 0.01 12 8 0.00 0.02 0.01 0.11 0.10 0.06 0.01 0.02 0.04 13 1 0.01 0.02 0.01 0.12 0.06 0.11 0.02 0.00 0.04 14 8 0.05 -0.05 0.00 0.09 -0.05 -0.11 -0.02 0.00 -0.01 15 1 0.05 -0.08 0.01 0.08 -0.09 -0.11 -0.03 0.00 -0.02 16 6 0.02 -0.05 0.04 0.00 -0.03 0.03 -0.01 -0.07 0.10 17 8 0.02 0.05 -0.06 -0.03 0.00 -0.04 -0.03 0.10 -0.11 18 8 0.02 -0.15 0.12 -0.01 -0.03 0.07 -0.01 -0.23 0.29 19 6 0.04 0.05 -0.06 -0.07 0.06 -0.09 -0.05 0.09 -0.09 20 1 0.04 0.18 -0.18 -0.09 0.09 -0.17 -0.07 0.32 -0.37 21 1 -0.09 0.00 0.01 -0.13 0.11 -0.03 -0.36 -0.01 0.09 22 1 0.19 -0.03 -0.03 -0.04 0.02 -0.12 0.27 -0.05 0.02 23 6 0.03 0.03 -0.04 0.06 -0.01 0.00 -0.01 0.00 0.02 24 6 -0.02 0.08 0.03 0.03 -0.03 0.00 -0.01 -0.01 0.00 25 6 0.00 0.03 0.08 0.03 -0.02 -0.01 -0.03 -0.01 -0.01 26 6 0.03 0.03 0.00 0.03 -0.01 0.01 -0.02 0.00 -0.03 27 6 0.03 0.03 -0.04 0.06 0.00 0.00 -0.02 0.00 0.00 28 1 0.04 0.02 -0.04 0.06 0.00 0.00 0.00 -0.01 0.03 29 1 -0.05 0.07 0.13 0.04 -0.03 -0.02 -0.04 -0.01 -0.01 30 1 0.08 0.02 0.01 0.00 -0.03 0.02 0.00 0.05 -0.04 31 1 0.03 0.01 -0.03 0.05 0.01 0.00 -0.02 0.02 0.01 32 1 -0.05 0.12 0.01 0.03 -0.03 -0.01 0.01 -0.02 0.02 33 8 0.02 0.05 -0.04 0.05 -0.02 0.00 -0.02 0.00 0.03 34 8 -0.04 0.10 0.07 0.03 -0.04 0.00 0.00 -0.04 -0.03 35 8 0.05 -0.04 0.12 0.01 -0.01 -0.02 -0.01 -0.01 0.00 36 1 0.03 -0.05 0.17 0.02 -0.01 -0.03 -0.01 0.00 0.01 37 8 -0.02 0.04 -0.03 0.02 0.03 0.05 -0.04 -0.03 -0.09 38 1 -0.02 0.04 -0.02 0.00 0.02 0.07 -0.02 -0.02 -0.11 39 6 0.01 0.02 -0.05 0.06 -0.01 0.02 0.01 -0.01 -0.02 40 8 0.01 0.02 -0.05 -0.06 -0.04 0.04 0.04 -0.04 -0.02 41 8 -0.01 0.01 -0.05 0.14 0.02 0.01 -0.01 0.01 -0.05 42 6 0.00 0.08 0.03 0.01 -0.04 0.00 -0.02 -0.01 -0.02 43 6 0.00 0.05 -0.02 -0.01 -0.03 0.00 0.00 0.00 -0.01 44 6 -0.05 0.03 0.00 0.00 -0.02 -0.01 0.00 0.02 -0.01 45 6 -0.04 0.00 0.08 0.01 -0.01 -0.02 0.01 0.01 -0.03 46 6 -0.01 0.05 0.04 0.01 -0.02 0.00 -0.01 -0.02 -0.02 47 1 -0.04 0.09 0.02 0.05 -0.06 0.01 -0.03 -0.01 -0.01 48 1 -0.05 0.04 -0.01 0.01 -0.01 -0.01 0.01 0.03 -0.02 49 1 -0.09 -0.09 0.07 0.01 0.01 -0.02 0.01 0.02 -0.03 50 1 0.01 0.05 0.02 0.00 -0.02 0.01 -0.02 -0.02 -0.01 51 1 -0.04 0.04 -0.01 0.02 -0.02 -0.02 -0.01 0.00 -0.02 52 8 0.04 0.11 0.02 -0.03 -0.09 0.00 -0.01 0.00 -0.02 53 8 0.04 0.00 -0.08 -0.06 0.02 0.04 0.00 0.00 0.00 54 8 -0.09 0.03 -0.02 0.01 -0.01 0.00 0.00 0.03 0.01 55 1 -0.08 0.04 -0.08 0.01 -0.02 0.01 -0.01 0.03 0.02 56 8 0.00 0.01 0.20 0.01 -0.01 -0.05 0.02 0.00 -0.05 57 1 -0.01 0.09 0.21 0.02 -0.03 -0.04 0.04 -0.02 -0.05 58 6 -0.01 0.04 0.04 0.02 0.00 -0.01 -0.02 -0.02 -0.02 59 8 -0.06 -0.07 0.00 0.02 0.03 0.00 0.02 0.02 0.00 60 8 0.02 0.08 0.09 0.04 0.01 -0.02 -0.06 -0.06 -0.03 61 6 -0.10 -0.14 -0.09 0.00 0.03 0.03 0.05 0.04 0.02 62 1 -0.10 -0.08 -0.17 -0.02 0.01 0.05 0.06 0.03 0.05 63 1 -0.10 -0.17 -0.04 0.00 0.01 0.02 0.05 0.07 0.01 64 1 -0.13 -0.22 -0.12 0.00 0.06 0.03 0.06 0.06 0.03 65 6 0.03 -0.03 -0.01 -0.06 -0.01 -0.01 0.00 0.01 0.00 66 6 0.02 -0.03 0.02 -0.03 -0.01 0.02 -0.02 0.01 -0.02 67 6 -0.03 -0.01 -0.07 -0.05 0.02 -0.02 0.01 -0.01 0.03 68 6 -0.02 -0.01 -0.04 -0.05 0.03 0.01 0.01 -0.02 0.01 69 6 0.01 0.00 -0.04 -0.05 0.02 0.02 0.00 -0.01 0.00 70 1 0.00 -0.06 0.01 -0.05 -0.06 -0.04 0.01 0.05 0.01 71 1 0.01 -0.05 -0.12 -0.03 -0.01 -0.06 -0.01 0.01 0.07 72 1 -0.01 0.01 -0.04 -0.04 0.04 0.01 0.00 -0.04 0.00 73 1 -0.01 0.00 -0.05 -0.05 0.02 0.03 0.00 -0.02 -0.01 74 1 0.07 -0.03 0.03 0.01 -0.01 0.03 -0.05 0.01 -0.03 75 8 0.08 -0.03 0.02 -0.02 0.00 0.02 -0.04 0.01 -0.02 76 8 -0.04 -0.03 0.09 -0.07 -0.04 0.06 0.03 0.02 -0.07 77 1 -0.01 -0.06 0.14 -0.05 -0.08 0.09 0.01 0.05 -0.10 78 8 -0.11 0.03 -0.10 -0.10 0.05 -0.06 0.06 -0.05 0.06 79 1 -0.16 0.04 -0.01 -0.13 0.06 0.00 0.10 -0.05 0.00 80 8 -0.02 -0.02 -0.04 -0.05 0.03 0.00 0.01 -0.02 0.00 81 1 -0.03 -0.06 -0.03 -0.04 0.02 0.00 0.01 -0.01 0.00 82 6 0.01 -0.02 -0.02 -0.14 0.05 -0.07 0.04 -0.02 0.03 83 8 -0.01 -0.01 -0.04 -0.13 0.00 -0.06 0.05 -0.01 0.04 84 8 0.02 -0.03 0.00 -0.21 0.14 -0.14 0.08 -0.06 0.05 85 6 0.01 -0.04 -0.06 -0.05 -0.14 0.04 0.01 0.07 0.00 86 1 -0.01 -0.04 -0.09 -0.10 -0.16 -0.02 0.04 0.07 0.04 87 1 0.02 -0.02 -0.03 0.06 -0.08 0.16 -0.04 0.03 -0.06 88 1 0.04 -0.07 -0.06 -0.05 -0.30 0.04 -0.01 0.15 0.00 89 6 -0.02 0.00 -0.05 -0.13 -0.06 0.06 0.06 -0.05 -0.08 90 1 -0.02 -0.02 -0.05 -0.10 -0.09 0.13 0.06 -0.01 -0.06 91 1 -0.03 0.01 -0.05 -0.13 -0.04 0.02 0.08 -0.04 -0.13 92 1 -0.02 0.00 -0.05 -0.19 -0.07 0.06 0.04 -0.11 -0.07 93 19 0.00 -0.07 -0.01 0.06 0.09 0.03 -0.03 0.18 -0.03 16 17 18 A A A Frequencies -- 82.7539 85.6459 90.2407 Red. masses -- 5.0132 6.8511 6.3923 Frc consts -- 0.0202 0.0296 0.0307 IR Inten -- 2.0459 1.0672 0.6604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.11 0.02 0.06 -0.06 -0.01 -0.03 -0.04 2 6 0.00 -0.06 0.01 0.04 0.05 -0.02 0.00 -0.01 -0.04 3 6 0.04 0.06 0.01 0.02 0.00 -0.02 0.00 -0.03 -0.04 4 6 0.02 0.02 -0.01 0.03 -0.03 0.01 0.00 -0.04 -0.03 5 6 0.00 -0.06 0.06 0.02 0.01 -0.03 -0.01 -0.05 -0.02 6 1 0.04 0.12 -0.08 0.04 -0.01 0.00 0.00 -0.03 -0.03 7 1 0.05 0.09 0.01 -0.02 -0.09 0.02 -0.01 -0.04 -0.03 8 1 0.01 -0.01 0.03 0.01 -0.03 0.00 -0.02 -0.07 -0.01 9 1 -0.02 -0.14 -0.08 0.05 0.10 0.02 0.01 -0.01 -0.03 10 8 0.00 -0.14 0.16 0.03 0.10 -0.09 -0.01 0.00 -0.05 11 8 0.01 -0.01 -0.01 0.03 0.03 -0.01 0.01 0.03 -0.03 12 8 0.08 0.14 0.11 -0.02 0.00 -0.03 -0.02 -0.03 -0.04 13 1 0.13 0.06 0.18 -0.06 0.03 -0.03 -0.03 -0.02 -0.04 14 8 -0.01 -0.02 -0.14 0.11 -0.03 0.08 0.00 -0.06 -0.05 15 1 0.00 -0.04 -0.11 0.10 -0.07 0.07 0.01 -0.07 -0.04 16 6 0.01 -0.02 0.02 0.00 0.04 -0.03 0.01 -0.04 -0.03 17 8 0.02 -0.08 0.10 -0.01 0.02 -0.03 0.02 0.00 -0.05 18 8 0.00 0.11 -0.14 0.00 0.02 0.01 0.02 -0.09 -0.01 19 6 0.03 0.12 -0.12 -0.03 -0.06 0.07 0.05 -0.04 -0.02 20 1 0.04 -0.02 0.04 -0.04 -0.07 0.04 0.06 0.03 -0.05 21 1 0.28 0.37 -0.19 -0.08 -0.15 0.06 -0.01 -0.09 0.00 22 1 -0.24 0.14 -0.37 0.02 -0.04 0.16 0.13 -0.06 0.02 23 6 0.00 -0.01 -0.02 0.06 0.00 0.01 -0.02 -0.02 -0.04 24 6 -0.02 0.00 0.00 0.00 -0.02 0.04 -0.02 0.02 -0.01 25 6 -0.02 -0.02 0.02 -0.05 -0.05 0.09 0.01 0.00 0.03 26 6 -0.01 -0.01 -0.02 -0.02 0.02 -0.03 0.00 -0.04 0.07 27 6 0.00 -0.01 -0.01 0.03 0.03 -0.02 0.00 -0.03 -0.01 28 1 -0.01 -0.01 -0.02 0.07 0.00 0.02 -0.03 -0.01 -0.06 29 1 -0.06 -0.01 0.05 -0.15 -0.03 0.14 0.04 0.01 0.04 30 1 0.02 0.01 -0.03 0.06 0.07 -0.04 -0.05 -0.14 0.10 31 1 -0.01 -0.01 -0.01 0.04 0.07 -0.02 0.00 -0.06 -0.02 32 1 -0.02 0.02 0.00 0.02 0.02 0.07 -0.04 0.04 -0.02 33 8 0.00 -0.01 -0.02 0.02 -0.02 0.04 0.00 -0.01 -0.06 34 8 -0.01 0.00 0.00 0.02 -0.05 -0.01 -0.04 0.06 0.04 35 8 0.01 -0.07 0.05 0.01 -0.16 0.14 -0.02 -0.01 0.01 36 1 0.00 -0.05 0.07 0.01 -0.09 0.19 -0.02 -0.02 -0.01 37 8 -0.04 -0.02 -0.07 -0.12 0.01 -0.15 0.02 0.05 0.19 38 1 -0.04 -0.02 -0.07 -0.13 0.01 -0.17 -0.01 0.02 0.26 39 6 0.00 -0.01 -0.01 0.08 0.01 0.01 -0.02 0.00 0.01 40 8 0.00 0.02 0.00 -0.05 -0.05 0.03 -0.05 0.06 0.02 41 8 0.00 -0.02 0.01 0.20 0.05 -0.01 0.02 -0.03 0.05 42 6 -0.02 0.02 -0.01 -0.01 0.01 -0.03 0.02 -0.01 0.00 43 6 -0.01 0.03 -0.02 -0.01 0.05 -0.06 -0.02 -0.02 -0.05 44 6 -0.02 0.04 -0.02 -0.02 0.11 -0.05 -0.05 -0.03 -0.04 45 6 -0.02 0.01 0.00 0.00 0.03 -0.03 -0.06 -0.02 0.00 46 6 -0.02 0.00 0.00 -0.02 -0.01 -0.01 -0.02 0.02 0.01 47 1 -0.04 0.02 -0.02 -0.01 0.00 -0.05 0.05 -0.03 -0.01 48 1 -0.01 0.07 -0.03 0.01 0.16 -0.09 -0.07 -0.05 -0.05 49 1 -0.03 -0.02 0.00 -0.04 0.00 -0.03 -0.09 -0.04 0.01 50 1 -0.03 0.00 0.00 -0.05 -0.02 0.00 -0.01 0.03 0.01 51 1 -0.02 0.02 -0.04 -0.01 0.03 -0.11 0.01 -0.01 -0.06 52 8 0.00 0.04 -0.01 -0.01 0.01 -0.04 -0.02 -0.06 -0.04 53 8 0.00 0.01 -0.03 -0.01 0.03 -0.02 -0.05 0.02 -0.04 54 8 -0.06 0.05 0.00 -0.08 0.13 0.00 -0.05 -0.04 -0.07 55 1 -0.06 0.06 -0.01 -0.08 0.15 -0.01 -0.05 -0.04 -0.08 56 8 0.02 0.01 0.03 0.09 0.03 -0.03 -0.07 -0.01 0.05 57 1 0.05 0.02 0.04 0.24 -0.01 0.02 -0.08 0.03 0.05 58 6 -0.02 0.01 0.00 0.01 0.04 -0.03 0.07 0.03 0.02 59 8 0.00 0.03 0.00 0.03 0.08 -0.01 0.06 -0.01 0.01 60 8 -0.03 0.01 0.00 0.02 0.04 -0.04 0.12 0.09 0.07 61 6 0.00 0.03 0.00 0.00 0.06 -0.01 -0.01 -0.08 -0.05 62 1 0.00 0.03 0.00 -0.03 0.07 -0.02 -0.08 -0.05 -0.09 63 1 0.00 0.03 0.00 0.00 0.03 -0.01 0.01 -0.16 -0.06 64 1 0.00 0.02 0.00 -0.01 0.07 -0.01 -0.01 -0.09 -0.05 65 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.06 0.03 0.00 66 6 -0.02 0.00 -0.02 -0.07 0.01 -0.03 -0.01 0.01 -0.01 67 6 0.00 -0.01 0.02 -0.03 -0.02 0.05 0.03 0.03 0.06 68 6 -0.01 -0.02 0.00 -0.03 -0.04 0.01 -0.07 0.03 -0.02 69 6 -0.01 -0.01 -0.02 -0.04 -0.01 -0.01 -0.07 0.03 -0.02 70 1 0.00 0.03 0.01 -0.03 0.04 0.00 -0.06 0.07 0.01 71 1 -0.01 0.01 0.05 -0.06 0.02 0.10 0.02 0.14 0.12 72 1 -0.01 -0.04 -0.01 -0.03 -0.06 0.00 -0.11 -0.03 0.01 73 1 -0.02 -0.01 -0.03 -0.06 -0.01 -0.04 -0.07 0.03 -0.02 74 1 -0.05 0.00 -0.02 -0.12 0.01 -0.04 -0.02 0.02 0.00 75 8 -0.03 0.00 -0.02 -0.08 0.01 -0.03 -0.09 0.03 -0.02 76 8 0.01 0.01 -0.05 -0.01 0.04 -0.08 0.04 -0.04 -0.08 77 1 0.00 0.04 -0.07 -0.04 0.07 -0.13 0.02 -0.02 -0.11 78 8 0.04 -0.05 0.05 0.04 -0.07 0.09 0.16 -0.06 0.14 79 1 0.07 -0.05 0.00 0.09 -0.08 0.00 0.21 -0.13 0.03 80 8 -0.01 -0.02 -0.01 -0.03 -0.05 0.01 -0.09 0.08 -0.06 81 1 -0.01 -0.02 -0.01 -0.03 -0.04 0.01 -0.06 0.03 -0.09 82 6 0.03 -0.02 0.02 -0.02 -0.03 0.03 -0.02 0.00 0.03 83 8 0.04 -0.02 0.03 0.00 -0.05 0.05 0.01 0.00 0.07 84 8 0.05 -0.06 0.04 -0.01 -0.04 0.04 0.01 -0.03 0.04 85 6 0.00 0.04 0.00 -0.03 0.00 0.02 -0.04 0.07 0.05 86 1 0.03 0.05 0.03 -0.01 0.01 0.05 0.01 0.06 0.12 87 1 -0.04 0.01 -0.06 -0.07 -0.02 -0.03 -0.07 0.03 -0.04 88 1 -0.01 0.11 0.00 -0.04 0.06 0.02 -0.08 0.17 0.06 89 6 0.01 0.03 0.03 -0.10 -0.07 0.04 0.01 0.13 0.10 90 1 0.03 0.07 0.09 -0.09 -0.09 0.09 0.03 0.21 0.17 91 1 0.05 0.02 -0.01 -0.10 -0.05 -0.01 0.10 0.08 0.10 92 1 -0.06 0.02 0.02 -0.16 -0.10 0.03 -0.06 0.17 0.10 93 19 -0.01 0.01 -0.03 0.01 -0.09 0.07 0.11 0.06 0.00 19 20 21 A A A Frequencies -- 95.1045 98.3668 102.3708 Red. masses -- 5.3371 4.2647 5.9376 Frc consts -- 0.0284 0.0243 0.0367 IR Inten -- 11.1117 3.9781 6.3913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 -0.02 -0.02 -0.02 0.08 0.05 -0.04 2 6 0.00 0.01 0.00 -0.03 0.00 -0.04 0.08 0.01 0.00 3 6 0.00 0.03 0.01 -0.04 -0.01 -0.03 0.09 0.01 -0.01 4 6 0.00 -0.02 0.03 -0.04 -0.03 0.00 0.10 0.02 -0.02 5 6 -0.01 -0.04 0.05 -0.03 -0.05 0.02 0.09 0.08 -0.08 6 1 0.01 0.05 -0.03 -0.04 0.00 -0.04 0.10 0.01 0.00 7 1 -0.03 -0.01 0.05 -0.05 -0.01 0.02 0.06 -0.06 -0.03 8 1 -0.02 -0.07 0.08 -0.03 -0.07 0.05 0.09 0.12 -0.13 9 1 -0.01 0.03 0.01 -0.02 0.01 -0.02 0.07 0.01 0.00 10 8 0.00 0.03 -0.01 -0.03 0.01 -0.07 0.08 0.00 0.03 11 8 -0.01 -0.01 0.01 -0.03 0.01 -0.04 0.07 0.00 -0.01 12 8 -0.01 0.07 0.05 -0.06 0.01 -0.01 0.11 0.00 -0.01 13 1 -0.03 0.06 0.08 -0.09 0.01 0.01 0.11 0.00 -0.02 14 8 0.04 -0.05 0.00 -0.03 -0.04 -0.03 0.16 0.03 0.09 15 1 0.04 -0.09 0.01 -0.04 -0.06 -0.03 0.16 0.03 0.08 16 6 -0.01 0.01 0.02 0.01 -0.03 -0.02 0.04 0.04 -0.01 17 8 -0.02 0.00 0.02 0.04 0.02 -0.01 0.00 -0.01 -0.04 18 8 -0.01 0.03 0.00 0.03 -0.07 -0.04 0.02 0.06 0.05 19 6 -0.03 0.03 -0.02 0.11 0.00 -0.01 -0.08 -0.05 0.03 20 1 -0.03 0.01 -0.01 0.14 0.06 0.00 -0.10 -0.08 -0.02 21 1 0.00 0.07 -0.02 0.09 -0.05 -0.01 -0.13 -0.09 0.06 22 1 -0.07 0.03 -0.05 0.17 -0.03 0.00 -0.05 -0.02 0.11 23 6 0.02 0.02 0.05 -0.01 -0.03 -0.02 0.02 -0.03 -0.05 24 6 -0.01 -0.04 0.02 -0.01 -0.05 -0.01 0.00 -0.03 -0.05 25 6 0.03 0.03 -0.09 -0.03 -0.05 -0.01 0.04 -0.03 -0.05 26 6 0.01 0.02 -0.03 -0.04 -0.03 0.02 0.03 -0.04 0.00 27 6 0.00 0.02 0.01 -0.02 -0.02 -0.02 0.03 -0.03 -0.02 28 1 0.06 0.00 0.09 -0.02 -0.03 -0.03 -0.01 -0.02 -0.08 29 1 0.09 -0.03 -0.18 -0.03 -0.05 -0.01 0.07 -0.04 -0.07 30 1 -0.03 0.03 -0.04 -0.06 -0.08 0.03 -0.02 -0.07 0.00 31 1 0.01 0.05 0.00 -0.01 -0.02 -0.03 0.01 -0.05 0.00 32 1 -0.02 -0.13 0.00 -0.02 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0.03 51 1 -0.04 -0.01 0.03 -0.02 0.01 0.04 -0.07 0.00 0.01 52 8 -0.01 0.02 0.02 0.00 0.04 0.04 -0.02 0.05 0.04 53 8 -0.02 -0.02 -0.03 0.03 -0.01 0.02 -0.01 -0.02 -0.04 54 8 -0.03 -0.06 -0.02 -0.02 0.05 0.07 -0.10 0.02 0.03 55 1 -0.03 -0.06 -0.02 -0.01 0.05 0.07 -0.10 0.03 0.00 56 8 -0.10 -0.01 -0.02 0.01 0.01 -0.06 -0.04 -0.01 0.05 57 1 -0.22 -0.01 -0.06 0.00 -0.03 -0.06 -0.18 0.02 0.01 58 6 -0.01 0.02 0.03 -0.04 0.01 0.01 -0.11 -0.03 0.01 59 8 -0.04 -0.01 0.01 -0.07 0.03 0.01 -0.18 -0.04 0.00 60 8 0.01 0.04 0.04 -0.04 0.00 -0.02 -0.12 -0.06 -0.03 61 6 -0.04 -0.01 0.01 -0.04 0.06 0.05 -0.03 0.10 0.09 62 1 -0.03 -0.01 0.00 -0.01 0.04 0.06 0.09 0.03 0.16 63 1 -0.04 0.00 0.01 -0.05 0.09 0.06 -0.06 0.25 0.08 64 1 -0.04 -0.02 0.00 -0.05 0.06 0.04 -0.01 0.11 0.10 65 6 -0.01 0.01 -0.01 0.04 -0.01 0.00 -0.01 -0.01 -0.02 66 6 0.03 -0.01 0.00 0.04 -0.01 0.01 0.01 -0.02 -0.01 67 6 0.03 0.02 -0.01 0.01 -0.01 -0.04 0.00 -0.01 -0.02 68 6 -0.03 0.02 -0.03 0.05 -0.01 0.00 -0.03 -0.01 -0.04 69 6 -0.02 0.01 -0.02 0.04 -0.01 0.00 -0.02 -0.01 -0.03 70 1 -0.02 0.02 0.01 0.04 -0.03 0.00 -0.02 0.00 -0.01 71 1 0.04 0.06 0.00 0.02 -0.06 -0.08 0.02 0.01 -0.02 72 1 -0.05 0.00 -0.01 0.07 0.02 -0.01 -0.06 -0.02 -0.01 73 1 -0.01 0.01 -0.01 0.05 -0.01 0.01 -0.01 -0.02 -0.03 74 1 0.05 -0.01 0.01 0.05 -0.01 0.00 0.03 -0.02 0.00 75 8 -0.01 0.00 -0.01 0.07 -0.02 0.01 -0.01 -0.01 -0.02 76 8 0.02 -0.05 -0.01 0.01 0.00 0.04 0.00 -0.06 -0.01 77 1 0.03 -0.05 0.01 0.02 -0.01 0.07 0.00 -0.05 0.00 78 8 0.06 -0.01 0.02 -0.06 0.04 -0.08 0.02 -0.03 -0.01 79 1 0.06 -0.04 0.01 -0.09 0.07 -0.02 0.01 -0.05 -0.01 80 8 -0.04 0.06 -0.06 0.06 -0.02 0.03 -0.05 0.02 -0.08 81 1 -0.03 0.01 -0.08 0.05 0.00 0.05 -0.03 -0.04 -0.10 82 6 0.03 0.00 0.00 0.05 0.00 -0.01 0.04 -0.01 -0.01 83 8 0.04 0.02 0.02 0.04 0.01 -0.02 0.06 0.01 0.01 84 8 0.05 -0.02 0.00 0.05 -0.01 -0.01 0.07 -0.04 -0.02 85 6 0.01 0.07 0.01 0.04 0.01 -0.03 0.02 0.08 0.00 86 1 0.04 0.06 0.07 0.03 0.01 -0.04 0.06 0.07 0.07 87 1 -0.01 0.04 -0.05 0.04 0.01 -0.03 -0.02 0.04 -0.08 88 1 -0.02 0.14 0.02 0.05 0.01 -0.04 -0.03 0.18 0.01 89 6 0.04 -0.13 -0.11 0.01 0.11 0.13 -0.06 0.05 0.08 90 1 0.10 0.07 0.07 0.10 0.36 0.42 -0.08 -0.07 0.00 91 1 0.22 -0.13 -0.37 0.30 0.03 -0.08 -0.16 0.05 0.23 92 1 -0.16 -0.34 -0.11 -0.31 0.01 0.12 0.04 0.18 0.08 93 19 0.00 -0.08 0.02 0.01 0.05 -0.03 -0.06 0.03 0.02 22 23 24 A A A Frequencies -- 106.9107 113.5345 118.2030 Red. masses -- 2.3807 6.2887 5.0545 Frc consts -- 0.0160 0.0478 0.0416 IR Inten -- 1.9568 1.6336 11.2138 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 -0.02 -0.01 -0.02 0.02 0.01 -0.01 2 6 0.01 -0.02 0.04 0.00 0.00 -0.02 0.00 0.02 -0.04 3 6 0.02 -0.02 0.03 0.00 -0.01 -0.02 0.00 0.07 -0.03 4 6 0.01 0.03 0.00 -0.01 -0.03 -0.01 0.01 0.01 0.02 5 6 0.02 0.05 -0.03 -0.02 -0.03 0.00 0.02 0.02 0.00 6 1 0.01 -0.02 0.04 0.00 0.00 -0.03 0.00 0.10 -0.08 7 1 0.04 0.02 -0.03 -0.01 -0.02 0.00 -0.06 -0.04 0.05 8 1 0.03 0.08 -0.05 -0.03 -0.05 0.02 0.02 0.02 0.01 9 1 0.00 -0.01 0.05 0.00 0.00 -0.02 -0.03 0.02 -0.06 10 8 0.02 -0.01 0.04 -0.02 0.01 -0.04 0.02 0.01 -0.02 11 8 0.00 -0.04 0.03 0.00 0.01 0.00 -0.02 -0.01 -0.04 12 8 0.05 -0.04 0.02 -0.01 0.00 -0.02 -0.03 0.12 0.02 13 1 0.01 -0.02 0.02 -0.03 0.01 -0.01 0.03 0.07 0.04 14 8 -0.02 0.06 0.04 0.01 -0.04 -0.03 0.12 -0.03 0.06 15 1 -0.03 0.10 0.01 0.00 -0.06 -0.05 0.13 -0.08 0.11 16 6 -0.01 0.02 0.01 0.02 -0.01 -0.03 0.01 0.01 0.00 17 8 -0.04 -0.01 -0.01 0.07 0.03 0.01 -0.01 0.00 -0.01 18 8 -0.02 0.04 0.04 0.04 -0.04 -0.06 0.00 0.02 0.02 19 6 -0.11 -0.02 0.01 0.19 0.01 0.02 -0.04 -0.01 0.00 20 1 -0.13 -0.04 -0.04 0.23 0.06 0.08 -0.06 -0.01 -0.04 21 1 -0.15 -0.01 0.04 0.23 -0.03 -0.03 -0.08 -0.01 0.02 22 1 -0.10 0.00 0.05 0.20 -0.01 -0.01 -0.02 0.00 0.03 23 6 -0.04 -0.02 -0.03 0.03 0.03 0.04 -0.01 -0.05 -0.03 24 6 0.00 0.02 -0.03 0.03 0.02 0.04 -0.02 -0.08 -0.04 25 6 0.01 0.00 0.00 0.05 0.04 0.02 -0.02 -0.06 -0.07 26 6 0.01 -0.02 -0.01 0.05 0.02 0.03 -0.04 -0.05 -0.03 27 6 -0.02 -0.03 0.02 0.04 0.02 0.01 -0.02 -0.03 -0.04 28 1 -0.07 -0.03 -0.04 0.06 0.04 0.05 -0.01 -0.05 -0.04 29 1 0.01 0.02 0.02 0.07 0.03 0.00 0.00 -0.08 -0.11 30 1 0.02 0.01 -0.02 0.04 -0.01 0.04 -0.07 -0.07 -0.02 31 1 -0.04 -0.05 0.04 0.05 0.01 -0.01 -0.02 -0.03 -0.04 32 1 -0.01 0.04 -0.04 0.05 0.00 0.05 -0.04 -0.11 -0.06 33 8 0.00 0.00 -0.06 0.00 0.03 0.06 -0.02 -0.07 -0.03 34 8 -0.01 0.04 -0.02 0.04 0.02 0.00 -0.03 -0.05 0.00 35 8 0.02 -0.03 0.00 0.06 0.08 0.02 -0.05 -0.02 -0.10 36 1 0.02 -0.02 0.02 0.04 0.01 0.02 -0.04 -0.02 -0.13 37 8 0.03 -0.06 -0.03 0.08 0.03 0.08 -0.02 -0.02 0.02 38 1 0.06 -0.05 -0.04 0.08 0.03 0.09 -0.05 -0.03 0.02 39 6 -0.03 -0.01 -0.03 0.03 0.03 0.03 0.00 -0.04 -0.01 40 8 -0.09 0.00 -0.01 -0.01 0.00 0.04 0.01 -0.01 -0.01 41 8 0.06 0.02 -0.03 0.05 0.05 0.01 0.00 -0.07 0.02 42 6 0.01 0.02 -0.01 -0.02 0.07 -0.06 -0.06 0.05 -0.04 43 6 0.01 0.01 0.00 0.01 0.05 -0.02 -0.01 0.06 0.03 44 6 0.01 -0.01 0.00 0.02 -0.03 -0.02 -0.02 -0.03 0.02 45 6 0.01 -0.01 0.01 0.03 -0.05 0.01 -0.02 -0.03 0.01 46 6 0.01 0.02 -0.02 0.03 0.00 -0.05 -0.04 -0.03 0.00 47 1 0.01 0.02 -0.01 -0.07 0.10 -0.04 -0.12 0.06 -0.10 48 1 0.01 -0.03 0.01 0.03 -0.06 0.03 -0.02 -0.07 0.07 49 1 0.01 -0.04 0.00 0.03 -0.12 0.00 0.01 0.00 0.01 50 1 0.03 0.02 -0.04 0.01 -0.04 -0.09 -0.07 -0.07 -0.02 51 1 0.00 0.01 0.01 -0.03 0.05 0.04 -0.04 0.07 0.09 52 8 0.00 0.02 -0.01 0.02 0.13 -0.03 0.01 0.15 0.01 53 8 0.00 0.01 0.00 0.03 0.03 -0.04 0.02 0.04 -0.02 54 8 0.02 -0.02 -0.03 0.02 -0.06 -0.10 -0.01 -0.06 -0.05 55 1 0.02 -0.02 -0.03 0.02 -0.04 -0.12 -0.02 -0.04 -0.07 56 8 0.00 0.00 0.05 0.04 -0.04 0.11 -0.05 -0.03 -0.01 57 1 -0.02 0.03 0.05 -0.08 0.04 0.08 -0.16 -0.03 -0.05 58 6 0.01 0.00 0.00 -0.07 -0.06 -0.05 0.01 0.05 0.02 59 8 0.04 -0.01 0.00 -0.01 -0.08 -0.06 0.20 0.10 0.06 60 8 -0.01 -0.01 0.02 -0.18 -0.15 -0.03 -0.05 0.02 0.09 61 6 0.03 -0.03 -0.03 0.14 0.02 -0.03 0.02 -0.10 -0.11 62 1 0.01 -0.01 -0.04 0.24 -0.01 0.01 -0.13 0.01 -0.23 63 1 0.04 -0.04 -0.03 0.11 0.15 -0.04 0.06 -0.29 -0.08 64 1 0.03 -0.03 -0.03 0.17 0.00 -0.02 -0.01 -0.15 -0.13 65 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 0.02 0.01 66 6 -0.01 0.01 0.00 -0.06 0.03 0.00 0.01 0.03 0.02 67 6 -0.01 0.00 0.01 -0.04 -0.01 0.05 0.01 0.01 0.02 68 6 0.00 0.00 0.01 -0.03 -0.03 0.01 0.04 0.00 0.01 69 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.03 -0.01 70 1 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 0.01 0.01 71 1 -0.01 0.00 0.02 -0.06 0.02 0.10 0.00 0.00 0.03 72 1 0.01 0.00 0.00 -0.04 -0.04 0.01 0.07 -0.01 -0.02 73 1 0.00 0.00 0.00 -0.02 0.00 -0.04 0.01 0.02 -0.02 74 1 -0.02 0.01 0.00 -0.12 0.03 -0.01 -0.02 0.03 0.01 75 8 0.00 0.00 0.00 -0.04 0.02 0.00 0.04 0.02 0.02 76 8 0.00 0.02 0.00 -0.02 0.08 -0.03 0.01 0.07 0.02 77 1 -0.01 0.02 -0.01 -0.04 0.08 -0.08 0.01 0.07 0.01 78 8 0.00 0.00 0.01 0.00 -0.07 0.10 0.00 0.01 0.03 79 1 0.00 0.00 0.01 0.05 -0.06 0.02 0.00 0.01 0.02 80 8 0.01 -0.01 0.02 -0.04 -0.05 -0.01 0.07 -0.04 0.08 81 1 0.00 0.01 0.02 -0.03 -0.04 -0.03 0.02 0.05 0.12 82 6 -0.01 0.00 0.00 -0.05 0.00 0.01 0.00 0.01 0.02 83 8 -0.02 -0.01 0.00 -0.06 -0.04 -0.01 -0.02 -0.02 -0.01 84 8 -0.02 0.01 0.01 -0.07 0.02 0.03 -0.01 0.00 0.06 85 6 -0.01 -0.02 0.00 -0.03 -0.10 0.01 0.01 -0.07 -0.01 86 1 -0.02 -0.02 -0.02 -0.07 -0.06 -0.09 -0.04 -0.05 -0.09 87 1 0.00 -0.01 0.03 -0.01 -0.05 0.13 0.02 -0.03 0.08 88 1 0.01 -0.05 0.00 0.03 -0.23 0.00 0.07 -0.17 -0.02 89 6 0.04 0.08 0.02 -0.02 0.00 0.04 0.00 0.00 0.02 90 1 0.16 0.43 0.38 0.02 0.06 0.15 -0.05 -0.13 -0.15 91 1 0.41 0.00 -0.31 0.06 0.00 -0.07 -0.14 0.00 0.21 92 1 -0.36 -0.11 0.01 -0.14 -0.07 0.04 0.19 0.13 0.02 93 19 -0.01 -0.02 -0.02 -0.12 0.03 0.00 -0.02 0.02 0.02 25 26 27 A A A Frequencies -- 125.6133 127.8298 129.5989 Red. masses -- 5.5351 2.9027 2.4017 Frc consts -- 0.0515 0.0279 0.0238 IR Inten -- 10.7243 1.8630 4.1481 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.04 0.00 -0.03 -0.01 0.00 -0.01 2 6 0.00 0.11 -0.04 -0.03 -0.03 -0.02 -0.01 -0.01 0.00 3 6 -0.01 0.11 -0.04 0.01 0.05 -0.04 0.00 0.01 -0.01 4 6 0.00 -0.01 0.05 0.00 -0.02 -0.03 -0.01 0.00 -0.01 5 6 0.01 -0.13 0.17 -0.03 0.06 -0.10 -0.01 0.02 -0.03 6 1 0.00 0.14 -0.09 0.03 0.09 -0.11 0.00 0.02 -0.02 7 1 -0.04 0.08 0.14 -0.07 -0.12 -0.03 -0.02 -0.03 -0.01 8 1 -0.01 -0.27 0.32 -0.02 0.13 -0.18 -0.01 0.05 -0.06 9 1 -0.07 0.22 0.02 -0.06 -0.08 -0.09 -0.02 -0.03 -0.02 10 8 0.05 0.17 -0.16 -0.04 -0.08 0.07 -0.02 -0.03 0.03 11 8 -0.05 -0.08 0.02 -0.02 -0.01 0.00 -0.01 0.00 0.00 12 8 -0.08 0.19 0.02 0.01 0.12 0.04 0.00 0.03 0.02 13 1 0.05 0.10 0.05 0.05 0.06 0.09 0.00 0.02 0.03 14 8 0.06 -0.10 -0.11 0.14 -0.04 0.07 0.02 0.00 0.03 15 1 0.08 -0.20 -0.04 0.14 -0.10 0.09 0.03 -0.01 0.04 16 6 0.01 0.04 0.02 -0.02 0.01 -0.05 -0.01 0.00 -0.01 17 8 -0.01 0.02 0.00 0.00 0.02 -0.03 -0.01 0.00 -0.01 18 8 0.00 0.07 0.02 -0.01 -0.01 -0.07 -0.01 0.00 -0.02 19 6 -0.07 0.03 0.00 0.06 -0.06 0.05 -0.01 -0.02 0.01 20 1 -0.09 0.12 -0.15 0.06 0.14 -0.12 -0.01 0.07 -0.09 21 1 -0.22 0.00 0.10 -0.19 -0.23 0.15 -0.13 -0.08 0.07 22 1 0.08 -0.03 0.06 0.34 -0.16 0.19 0.12 -0.07 0.07 23 6 -0.05 -0.04 -0.01 0.00 0.01 0.03 0.00 0.00 0.01 24 6 0.01 0.02 -0.01 0.00 0.01 0.04 -0.01 0.00 0.01 25 6 0.03 -0.01 0.01 -0.01 0.02 0.03 -0.01 0.00 0.00 26 6 0.03 -0.04 0.02 0.00 0.01 0.01 -0.01 0.00 0.00 27 6 -0.03 -0.06 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 28 1 -0.07 -0.04 -0.02 0.02 0.02 0.05 0.00 0.00 0.01 29 1 0.04 0.01 0.04 -0.01 0.02 0.03 0.00 0.00 -0.01 30 1 0.04 -0.02 0.01 0.02 0.01 0.01 -0.01 0.00 0.00 31 1 -0.03 -0.10 0.02 0.01 0.00 -0.01 0.00 0.01 0.00 32 1 0.01 0.02 -0.01 0.02 0.01 0.05 -0.01 -0.01 0.01 33 8 -0.02 0.00 -0.03 -0.03 0.02 0.05 -0.01 0.00 0.01 34 8 0.00 0.04 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 35 8 0.04 -0.03 0.02 0.00 0.03 0.04 -0.01 0.01 0.00 36 1 0.04 -0.02 0.04 0.00 0.02 0.05 -0.01 0.01 -0.01 37 8 0.07 -0.10 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 38 1 0.13 -0.09 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 39 6 -0.08 -0.05 -0.01 -0.03 0.00 0.02 0.00 0.00 0.00 40 8 -0.02 -0.01 -0.02 0.02 -0.01 0.01 0.01 0.00 0.00 41 8 -0.14 -0.07 0.01 -0.09 0.00 0.01 -0.02 0.00 0.00 42 6 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 0.02 43 6 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.01 44 6 0.01 0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 45 6 0.02 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 46 6 0.02 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.02 47 1 0.04 -0.01 0.03 0.03 -0.02 0.00 0.01 -0.02 0.01 48 1 0.01 0.02 -0.02 0.01 0.00 -0.01 -0.01 0.02 -0.03 49 1 0.01 -0.03 0.00 0.01 0.01 -0.01 -0.02 0.01 0.00 50 1 0.04 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 51 1 0.02 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 52 8 0.00 -0.05 -0.01 -0.01 -0.04 -0.01 0.01 -0.02 0.00 53 8 0.00 -0.01 0.01 -0.01 0.00 0.02 0.02 -0.02 -0.02 54 8 0.01 0.02 0.01 0.03 0.00 0.00 -0.03 0.02 0.02 55 1 0.01 0.02 0.01 0.03 -0.01 0.02 -0.02 0.02 0.00 56 8 0.03 0.01 0.05 0.01 0.00 -0.03 -0.01 0.00 -0.01 57 1 0.06 0.03 0.06 0.08 -0.01 -0.01 0.01 -0.01 -0.01 58 6 0.00 -0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 59 8 -0.07 -0.05 -0.03 0.02 0.01 0.00 -0.05 -0.02 -0.01 60 8 0.02 -0.01 -0.03 0.01 -0.01 -0.01 0.03 0.02 -0.01 61 6 0.03 0.04 0.03 -0.01 -0.02 -0.01 -0.01 0.03 0.03 62 1 0.10 -0.01 0.09 -0.05 -0.01 -0.02 0.03 0.01 0.05 63 1 0.01 0.13 0.02 0.00 -0.06 -0.02 -0.02 0.07 0.03 64 1 0.04 0.05 0.05 -0.01 -0.01 -0.01 -0.01 0.03 0.03 65 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 0.01 66 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 67 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 68 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 69 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 70 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.02 71 1 -0.01 -0.01 0.00 0.01 -0.01 -0.02 -0.01 0.02 0.03 72 1 0.00 0.00 0.01 0.01 0.01 0.00 -0.02 -0.01 0.00 73 1 0.01 -0.01 0.01 0.00 0.00 0.02 0.01 -0.01 -0.01 74 1 -0.01 0.00 -0.01 0.03 -0.01 0.01 -0.04 0.01 -0.03 75 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 76 8 0.00 0.01 0.00 0.00 -0.04 0.01 0.01 0.07 -0.02 77 1 0.00 0.01 -0.01 0.00 -0.03 0.02 0.01 0.04 -0.06 78 8 -0.01 0.00 0.00 -0.01 0.02 -0.03 0.03 -0.03 0.03 79 1 0.00 0.01 -0.01 -0.02 0.01 0.00 0.07 -0.01 -0.02 80 8 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 0.00 -0.04 81 1 0.01 -0.01 -0.02 0.01 0.03 0.02 -0.01 -0.04 -0.05 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 83 8 0.00 0.00 -0.01 0.02 -0.02 0.03 -0.07 0.13 -0.11 84 8 0.00 0.00 0.00 -0.01 0.01 -0.03 0.06 -0.06 0.07 85 6 0.00 0.00 0.00 -0.02 0.05 -0.01 0.05 -0.10 0.08 86 1 0.00 0.00 -0.01 0.03 0.00 0.09 -0.08 0.03 -0.23 87 1 0.00 0.00 0.02 -0.04 -0.01 -0.16 0.15 0.08 0.53 88 1 0.01 -0.02 0.00 -0.07 0.20 0.00 0.19 -0.61 0.06 89 6 0.06 0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 90 1 0.09 0.17 0.10 0.08 0.13 0.24 0.01 0.01 0.02 91 1 0.19 -0.01 -0.11 0.18 -0.02 -0.24 0.02 0.00 -0.03 92 1 -0.06 -0.03 -0.01 -0.24 -0.18 0.00 -0.02 -0.02 0.00 93 19 0.02 -0.02 0.04 -0.02 0.01 -0.03 0.03 0.00 -0.03 28 29 30 A A A Frequencies -- 131.5249 135.7281 138.3841 Red. masses -- 1.6003 4.6041 5.5525 Frc consts -- 0.0163 0.0500 0.0626 IR Inten -- 1.8922 10.8704 4.3954 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.02 0.01 -0.01 0.02 0.03 0.00 2 6 -0.01 0.00 -0.03 -0.04 0.01 -0.02 0.03 0.04 0.02 3 6 -0.01 0.02 -0.03 -0.04 0.05 -0.02 0.04 0.00 0.00 4 6 -0.01 0.00 -0.01 -0.04 0.02 0.01 0.04 -0.01 0.00 5 6 0.00 0.03 -0.04 -0.02 0.05 -0.02 0.02 -0.04 0.03 6 1 -0.01 0.02 -0.04 -0.04 0.07 -0.05 0.05 -0.01 0.02 7 1 -0.04 -0.04 0.00 -0.08 -0.03 0.03 0.05 0.02 0.00 8 1 0.00 0.05 -0.05 -0.01 0.07 -0.03 0.00 -0.10 0.07 9 1 -0.02 -0.01 -0.04 -0.07 0.00 -0.04 0.01 0.09 0.06 10 8 -0.01 -0.01 -0.01 -0.03 -0.01 0.00 0.03 0.08 -0.06 11 8 -0.01 0.00 -0.03 -0.04 -0.02 0.00 0.02 -0.02 0.05 12 8 -0.03 0.03 -0.02 -0.05 0.08 0.02 0.05 -0.01 -0.01 13 1 0.00 0.01 -0.02 -0.09 0.08 0.04 0.01 0.01 -0.01 14 8 0.05 0.00 0.05 0.03 0.02 0.08 0.04 -0.03 -0.06 15 1 0.05 -0.01 0.06 0.06 0.01 0.14 0.03 -0.06 -0.07 16 6 0.00 -0.02 0.01 -0.02 -0.01 0.02 0.01 0.01 0.02 17 8 0.00 0.00 -0.01 -0.04 0.00 -0.02 0.00 0.04 -0.02 18 8 0.00 -0.06 0.05 -0.02 -0.05 0.07 0.01 -0.03 0.06 19 6 0.01 0.01 -0.03 -0.09 0.01 -0.02 0.00 0.02 0.01 20 1 0.04 -0.33 0.35 -0.09 -0.24 0.19 0.01 -0.18 0.22 21 1 0.45 0.17 -0.28 0.18 0.12 -0.16 0.24 0.08 -0.14 22 1 -0.44 0.21 -0.18 -0.39 0.15 -0.10 -0.26 0.15 -0.05 23 6 0.00 0.00 -0.01 -0.01 0.00 0.04 0.01 0.02 0.05 24 6 0.00 0.01 0.00 0.01 -0.02 0.03 0.01 0.00 0.05 25 6 0.00 0.00 0.01 0.03 0.01 -0.01 0.01 0.01 0.04 26 6 0.00 -0.01 0.00 0.02 -0.01 0.01 0.02 0.01 0.02 27 6 0.00 -0.01 -0.02 -0.01 -0.01 0.01 0.02 0.00 0.04 28 1 0.01 0.00 -0.01 0.01 0.01 0.04 0.02 0.02 0.05 29 1 0.00 0.01 0.02 0.04 -0.01 -0.04 0.01 0.01 0.04 30 1 0.01 -0.02 0.01 0.00 -0.01 0.01 0.04 0.03 0.02 31 1 0.01 -0.01 -0.03 0.01 -0.02 -0.01 0.01 0.01 0.05 32 1 0.00 0.01 0.00 0.01 -0.05 0.02 0.03 0.00 0.06 33 8 -0.01 0.00 0.00 -0.02 -0.01 0.05 0.00 0.01 0.06 34 8 0.00 0.01 -0.01 0.00 -0.02 0.02 0.02 -0.01 0.01 35 8 0.00 -0.01 0.01 0.04 0.06 0.00 0.02 0.03 0.05 36 1 0.00 0.00 0.02 0.02 0.01 0.00 0.02 0.01 0.05 37 8 0.00 0.00 0.01 0.06 -0.02 0.04 0.02 -0.02 -0.01 38 1 0.00 0.00 0.02 0.07 -0.01 0.04 0.02 -0.01 -0.03 39 6 -0.01 -0.01 -0.01 0.01 0.01 0.04 0.00 0.01 0.04 40 8 0.00 -0.01 -0.01 -0.01 0.02 0.04 0.00 0.03 0.05 41 8 -0.04 -0.02 -0.01 0.05 0.02 0.03 -0.02 0.01 0.04 42 6 0.01 0.00 0.00 0.02 -0.04 0.01 -0.02 0.01 -0.01 43 6 0.00 -0.01 0.00 0.03 0.01 -0.03 -0.02 -0.01 0.01 44 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.01 45 6 0.00 0.01 0.00 0.01 -0.04 0.01 0.01 0.00 -0.01 46 6 0.00 0.01 0.00 0.01 -0.04 0.01 0.00 0.00 -0.01 47 1 0.02 -0.01 0.01 0.02 -0.04 0.00 -0.01 0.01 -0.01 48 1 0.00 0.00 -0.01 0.01 0.06 -0.05 0.01 0.00 0.01 49 1 0.00 0.01 0.00 -0.02 -0.06 0.01 0.01 0.00 -0.01 50 1 0.01 0.01 0.00 0.02 -0.03 0.01 -0.02 -0.02 -0.01 51 1 0.00 -0.01 -0.01 0.06 0.01 -0.06 -0.04 -0.02 0.02 52 8 0.00 -0.02 0.00 0.03 -0.04 -0.01 -0.03 0.00 0.00 53 8 0.00 -0.01 0.01 0.01 0.03 -0.02 -0.02 -0.03 0.02 54 8 0.01 0.00 0.01 -0.08 0.04 0.00 0.02 0.00 0.02 55 1 0.02 0.00 0.01 -0.09 0.07 -0.02 0.02 -0.01 0.03 56 8 0.00 0.01 0.00 0.05 -0.04 0.04 0.01 0.00 -0.02 57 1 0.01 0.01 0.00 0.10 -0.04 0.05 0.07 -0.01 0.00 58 6 0.01 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.00 -0.01 59 8 0.00 -0.01 0.00 -0.05 -0.02 -0.02 0.12 0.09 0.04 60 8 0.01 0.00 0.00 0.04 -0.01 -0.05 -0.07 -0.05 -0.01 61 6 0.00 0.00 0.00 0.00 0.03 0.03 -0.06 -0.08 -0.07 62 1 0.00 0.00 0.01 0.05 0.00 0.06 -0.23 0.00 -0.15 63 1 0.00 0.01 0.00 -0.02 0.09 0.03 -0.02 -0.27 -0.08 64 1 0.00 0.01 0.01 -0.01 0.04 0.03 -0.07 -0.08 -0.08 65 6 0.00 0.00 0.00 0.02 0.03 -0.01 -0.04 -0.05 0.02 66 6 0.00 0.00 0.00 0.00 0.03 0.02 0.00 -0.06 -0.04 67 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 -0.01 -0.04 68 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 69 6 0.00 0.00 0.01 0.01 0.02 -0.02 -0.03 -0.02 0.03 70 1 0.00 0.00 0.00 0.01 0.02 -0.01 -0.03 -0.02 0.01 71 1 0.00 0.00 0.00 -0.01 0.01 0.03 0.01 -0.02 -0.05 72 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.02 0.01 73 1 0.00 0.00 0.01 0.02 0.01 -0.04 -0.05 -0.01 0.05 74 1 0.00 0.00 -0.01 -0.02 0.04 0.03 0.04 -0.06 -0.03 75 8 0.00 -0.01 0.00 0.03 0.04 0.01 -0.06 -0.06 -0.02 76 8 0.00 0.00 0.00 0.00 0.05 0.03 -0.01 -0.11 -0.05 77 1 0.00 0.00 -0.01 0.00 0.07 0.03 0.00 -0.13 -0.05 78 8 0.00 0.00 -0.01 -0.02 -0.02 0.05 0.03 0.03 -0.08 79 1 0.00 0.01 -0.01 -0.01 -0.02 0.04 0.00 0.02 -0.05 80 8 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 0.05 0.03 81 1 0.00 0.00 0.00 0.01 -0.05 -0.01 -0.02 0.08 0.04 82 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 83 8 -0.01 0.03 -0.01 0.02 -0.11 0.04 -0.04 0.17 -0.04 84 8 0.01 -0.01 0.00 -0.04 0.04 0.02 0.06 -0.07 -0.03 85 6 0.01 0.00 0.02 -0.01 -0.04 -0.08 0.00 0.08 0.14 86 1 -0.01 0.01 -0.01 -0.01 -0.07 -0.06 0.02 0.10 0.15 87 1 0.02 0.02 0.06 -0.06 -0.09 -0.17 0.09 0.13 0.23 88 1 0.01 -0.05 0.02 0.03 0.07 -0.10 -0.08 -0.05 0.16 89 6 0.01 -0.02 -0.02 0.01 0.04 0.06 -0.02 0.04 0.09 90 1 0.05 0.09 0.12 -0.05 -0.08 -0.14 -0.02 0.00 0.08 91 1 0.12 -0.02 -0.18 -0.12 0.03 0.27 -0.04 0.03 0.13 92 1 -0.15 -0.12 -0.03 0.23 0.18 0.06 -0.01 0.08 0.09 93 19 -0.01 0.02 0.07 0.06 -0.04 -0.18 -0.07 -0.04 -0.16 31 32 33 A A A Frequencies -- 140.1328 143.4300 152.0962 Red. masses -- 2.8887 5.6517 4.1544 Frc consts -- 0.0334 0.0685 0.0566 IR Inten -- 3.2877 3.5277 1.3981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.02 -0.01 0.02 -0.02 0.01 -0.02 2 6 -0.04 -0.02 -0.01 -0.04 -0.01 -0.04 0.01 -0.01 0.07 3 6 -0.03 0.02 -0.01 -0.08 0.02 -0.01 0.07 -0.02 0.02 4 6 -0.02 0.00 0.00 -0.06 0.04 0.03 0.04 -0.05 -0.03 5 6 -0.02 0.03 -0.03 -0.03 0.04 0.01 -0.01 -0.04 -0.02 6 1 -0.03 0.05 -0.05 -0.10 0.03 -0.02 0.09 -0.02 0.01 7 1 -0.06 -0.04 0.01 -0.08 0.03 0.04 0.06 -0.05 -0.05 8 1 -0.01 0.06 -0.05 -0.01 0.08 0.01 -0.03 -0.05 -0.05 9 1 -0.06 -0.03 -0.03 -0.02 -0.05 -0.07 -0.01 0.01 0.08 10 8 -0.03 -0.04 0.02 -0.04 -0.04 0.02 0.00 0.01 0.03 11 8 -0.04 -0.04 0.00 -0.03 0.02 -0.07 0.01 -0.04 0.09 12 8 -0.02 0.06 0.03 -0.11 0.03 -0.01 0.11 -0.01 0.05 13 1 -0.05 0.06 0.06 -0.09 0.03 -0.01 0.07 -0.01 0.08 14 8 0.03 0.00 0.06 -0.07 0.06 0.09 0.06 -0.08 -0.08 15 1 0.03 -0.02 0.07 -0.06 0.09 0.09 0.01 -0.13 -0.15 16 6 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 -0.02 0.04 -0.04 17 8 -0.01 -0.01 0.00 0.00 -0.04 0.06 0.00 0.10 -0.06 18 8 -0.01 -0.01 -0.01 -0.01 0.03 -0.03 -0.01 -0.02 -0.01 19 6 0.00 -0.01 0.00 0.00 0.03 -0.02 0.09 -0.04 0.07 20 1 0.00 0.00 -0.01 -0.01 0.20 -0.20 0.12 -0.14 0.27 21 1 0.00 -0.02 0.00 -0.19 0.03 0.11 0.23 -0.14 -0.08 22 1 0.01 -0.01 0.00 0.19 -0.10 -0.02 -0.03 0.07 0.13 23 6 -0.04 -0.02 -0.01 0.02 -0.01 -0.04 -0.08 0.01 0.00 24 6 0.00 0.03 0.00 0.03 -0.01 -0.04 -0.03 0.04 -0.02 25 6 0.00 0.00 0.04 0.07 0.01 -0.06 -0.02 0.03 0.00 26 6 0.01 -0.02 0.01 0.07 -0.01 -0.02 -0.02 0.00 0.02 27 6 -0.02 -0.03 0.01 0.02 -0.01 -0.04 -0.04 -0.01 0.06 28 1 -0.05 -0.04 -0.01 0.02 -0.01 -0.04 -0.11 0.00 -0.02 29 1 -0.01 0.02 0.07 0.09 0.01 -0.07 0.00 0.04 0.01 30 1 0.04 -0.01 0.01 0.02 -0.04 -0.01 -0.03 0.03 0.01 31 1 -0.02 -0.06 0.00 0.03 -0.04 -0.07 -0.07 -0.02 0.10 32 1 0.02 0.04 0.01 0.00 -0.03 -0.06 -0.03 0.06 -0.03 33 8 -0.02 0.00 -0.03 0.03 -0.01 -0.04 -0.02 0.04 -0.04 34 8 0.01 0.06 -0.02 0.01 0.00 -0.01 -0.04 0.04 -0.02 35 8 0.01 -0.05 0.04 0.11 0.03 -0.03 -0.02 0.03 -0.01 36 1 0.01 0.00 0.05 0.08 -0.05 0.00 -0.03 0.01 0.00 37 8 0.01 -0.06 -0.02 0.14 -0.01 0.07 0.01 -0.03 0.01 38 1 0.05 -0.05 -0.02 0.17 -0.01 0.11 0.03 -0.02 -0.01 39 6 0.01 -0.01 -0.01 0.03 0.00 -0.03 -0.06 0.02 -0.02 40 8 -0.07 -0.02 0.00 -0.01 -0.01 -0.02 -0.10 -0.01 -0.02 41 8 0.15 0.03 -0.02 0.08 0.00 -0.02 0.05 0.07 -0.04 42 6 0.01 0.04 -0.01 0.02 -0.06 -0.01 0.01 -0.06 0.00 43 6 -0.01 -0.01 0.01 0.02 -0.01 -0.03 0.00 -0.02 -0.03 44 6 0.03 -0.01 0.00 0.00 0.05 -0.02 -0.03 0.00 -0.02 45 6 0.01 0.04 -0.01 0.03 -0.07 0.02 -0.02 -0.02 -0.01 46 6 0.01 0.06 -0.02 0.03 -0.04 -0.02 -0.01 0.00 -0.02 47 1 0.02 0.05 0.01 0.05 -0.07 0.01 0.05 -0.06 0.03 48 1 0.00 -0.06 0.03 0.05 0.15 -0.08 -0.02 0.04 -0.05 49 1 0.03 0.03 -0.02 -0.01 -0.16 0.01 -0.03 -0.05 -0.01 50 1 0.01 0.06 -0.03 0.06 -0.04 -0.04 0.03 0.02 -0.01 51 1 -0.03 -0.01 0.03 0.05 -0.02 -0.09 0.05 -0.01 -0.06 52 8 -0.02 0.02 -0.01 0.00 -0.10 -0.02 -0.02 -0.11 -0.02 53 8 0.00 -0.02 0.03 -0.02 0.01 0.01 -0.03 0.03 0.00 54 8 0.11 -0.03 -0.02 -0.15 0.10 0.07 -0.09 0.02 0.00 55 1 0.12 -0.07 0.01 -0.15 0.15 0.02 -0.10 0.05 -0.01 56 8 -0.01 0.05 0.02 0.13 -0.06 0.14 -0.02 -0.02 0.02 57 1 -0.05 0.08 0.01 0.14 -0.01 0.14 0.04 -0.01 0.04 58 6 0.00 0.00 0.00 0.02 -0.02 -0.04 0.00 -0.03 -0.02 59 8 -0.03 -0.07 -0.03 0.09 0.10 0.02 0.02 0.05 0.01 60 8 -0.01 0.01 0.03 0.00 -0.06 -0.09 0.00 -0.05 -0.06 61 6 0.07 0.01 0.00 -0.09 -0.04 -0.04 -0.07 -0.01 0.01 62 1 0.14 -0.02 0.03 -0.24 0.01 -0.08 -0.16 0.00 0.01 63 1 0.05 0.10 -0.01 -0.05 -0.21 -0.05 -0.04 -0.10 -0.02 64 1 0.09 0.00 0.01 -0.10 0.00 -0.04 -0.06 0.04 0.02 65 6 -0.01 -0.03 0.01 -0.03 -0.02 0.00 0.01 0.04 -0.02 66 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.03 0.03 0.02 67 6 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.02 0.01 68 6 0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.01 -0.01 69 6 -0.01 -0.02 0.03 -0.02 0.00 0.01 0.00 0.03 -0.03 70 1 0.00 -0.02 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.01 71 1 0.00 -0.03 -0.02 0.00 -0.01 -0.02 0.02 0.01 0.00 72 1 -0.01 0.01 0.02 0.01 0.01 -0.01 0.07 -0.01 -0.05 73 1 -0.01 -0.02 0.04 -0.04 0.00 0.01 0.01 0.02 -0.03 74 1 0.00 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0.14 -0.07 93 19 0.00 0.01 0.01 -0.05 0.04 0.08 -0.03 0.01 0.05 34 35 36 A A A Frequencies -- 155.9647 159.0414 161.5546 Red. masses -- 4.4520 2.3837 3.4612 Frc consts -- 0.0638 0.0355 0.0532 IR Inten -- 3.8148 3.5834 0.1279 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.04 0.01 0.00 0.05 -0.01 -0.01 2 6 0.01 -0.01 0.00 -0.01 0.00 0.03 0.01 0.00 -0.03 3 6 0.02 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 -0.03 4 6 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.03 0.02 -0.01 5 6 0.03 -0.01 -0.01 -0.03 -0.01 0.00 0.05 0.01 -0.01 6 1 0.02 -0.02 0.01 0.01 0.00 0.01 0.00 -0.01 -0.01 7 1 0.02 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 0.03 0.00 -0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 9 1 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.01 0.03 -0.02 10 8 0.03 -0.01 0.00 -0.03 0.00 0.03 0.04 0.01 -0.04 11 8 0.00 -0.01 -0.01 0.01 0.02 0.02 -0.01 -0.04 -0.02 12 8 0.03 -0.03 -0.02 0.01 0.02 0.04 0.02 -0.03 -0.06 13 1 0.01 -0.01 -0.02 0.03 -0.01 0.06 -0.03 0.01 -0.08 14 8 0.02 0.00 -0.01 -0.03 -0.02 -0.02 0.06 0.01 0.02 15 1 0.05 0.01 0.04 -0.06 -0.03 -0.08 0.09 0.01 0.08 16 6 0.02 -0.02 0.00 -0.03 0.04 -0.02 0.04 -0.05 0.03 17 8 0.01 -0.04 -0.01 -0.02 0.09 -0.05 0.03 -0.12 0.08 18 8 0.02 0.00 0.00 -0.02 0.00 -0.01 0.03 0.00 0.01 19 6 -0.04 -0.01 -0.03 0.03 -0.02 0.07 -0.02 0.04 -0.09 20 1 -0.06 -0.01 -0.08 0.05 -0.10 0.19 -0.04 0.14 -0.25 21 1 -0.07 0.02 0.01 0.12 -0.11 -0.04 -0.13 0.16 0.05 22 1 -0.03 -0.02 -0.03 -0.04 0.06 0.12 0.07 -0.08 -0.18 23 6 -0.01 0.02 0.02 0.00 -0.01 -0.01 -0.02 0.01 0.01 24 6 -0.03 0.00 0.02 0.02 -0.02 -0.03 -0.03 0.04 0.04 25 6 -0.03 0.02 -0.01 0.01 -0.01 -0.04 -0.02 0.03 0.06 26 6 -0.03 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.02 27 6 -0.01 0.01 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.01 28 1 0.01 0.04 0.03 -0.03 -0.02 -0.02 0.01 0.03 0.02 29 1 -0.01 0.01 -0.03 0.01 -0.02 -0.04 -0.01 0.03 0.07 30 1 -0.05 -0.03 0.02 -0.02 0.03 -0.03 0.02 -0.04 0.04 31 1 -0.01 0.03 -0.01 -0.01 0.01 0.03 0.00 -0.02 -0.02 32 1 -0.02 -0.02 0.02 0.00 -0.03 -0.04 -0.01 0.06 0.05 33 8 -0.05 0.01 0.04 0.03 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-0.03 52 8 -0.02 0.02 -0.05 0.02 0.03 0.01 -0.01 -0.07 -0.01 53 8 -0.03 0.06 0.01 0.03 -0.03 -0.01 0.00 -0.03 -0.01 54 8 -0.11 0.01 -0.06 -0.03 0.02 0.03 0.02 -0.01 0.00 55 1 -0.11 0.06 -0.11 -0.02 0.03 0.01 0.02 -0.03 0.01 56 8 0.00 -0.04 0.04 0.02 -0.01 0.03 -0.04 0.02 -0.05 57 1 -0.01 -0.01 0.04 -0.05 0.00 0.01 0.06 -0.01 -0.02 58 6 -0.01 -0.02 -0.05 0.01 0.01 0.01 0.00 -0.02 0.00 59 8 -0.04 -0.08 -0.08 0.01 0.00 0.00 0.02 0.04 0.03 60 8 0.00 0.01 -0.02 0.02 0.02 0.01 -0.02 -0.05 -0.04 61 6 0.13 0.05 -0.01 0.00 0.00 -0.01 -0.07 -0.02 0.00 62 1 0.25 0.00 0.05 0.02 0.01 -0.02 -0.16 0.00 0.00 63 1 0.10 0.21 -0.04 0.00 0.00 0.01 -0.05 -0.11 -0.02 64 1 0.17 0.05 0.00 -0.01 -0.02 -0.02 -0.07 0.01 0.01 65 6 -0.03 -0.03 0.02 0.01 -0.05 0.04 0.03 -0.02 0.03 66 6 0.01 -0.03 0.00 0.00 -0.01 -0.01 0.02 0.02 0.01 67 6 0.01 -0.02 0.00 0.00 -0.02 0.00 0.02 -0.01 0.00 68 6 0.07 -0.02 0.03 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 69 6 -0.04 0.01 0.01 0.00 -0.03 0.02 0.01 -0.01 0.00 70 1 -0.05 -0.05 0.04 0.00 -0.08 0.05 0.00 -0.06 0.04 71 1 0.00 -0.07 -0.02 0.00 -0.02 0.01 0.02 0.00 0.01 72 1 0.15 -0.04 -0.05 -0.05 -0.01 0.04 -0.02 -0.01 0.01 73 1 -0.08 0.01 -0.01 -0.01 -0.03 0.02 0.01 -0.01 0.00 74 1 0.00 -0.03 -0.02 -0.06 -0.03 -0.07 -0.03 0.01 -0.04 75 8 0.01 -0.04 0.02 0.04 -0.06 0.04 0.09 -0.02 0.04 76 8 0.01 0.00 0.00 0.03 0.11 -0.01 0.04 0.14 0.02 77 1 0.01 0.03 0.01 0.00 0.17 -0.03 0.02 0.20 0.01 78 8 -0.03 0.03 -0.06 0.02 -0.03 0.01 0.02 -0.03 0.03 79 1 -0.05 0.06 -0.01 0.08 0.01 -0.07 0.07 0.01 -0.04 80 8 0.15 -0.04 0.19 -0.05 0.01 -0.05 -0.02 0.01 -0.04 81 1 0.07 0.18 0.27 -0.02 -0.05 -0.08 0.00 -0.03 -0.06 82 6 -0.02 -0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 83 8 -0.05 0.10 -0.02 -0.06 0.07 -0.04 -0.03 0.03 -0.04 84 8 0.02 -0.06 0.03 -0.03 0.01 -0.02 0.00 0.01 0.01 85 6 -0.02 0.03 0.09 0.00 -0.02 0.02 0.03 -0.06 -0.03 86 1 0.07 -0.14 0.36 0.10 -0.30 0.41 0.09 -0.30 0.27 87 1 0.14 -0.03 -0.15 0.22 -0.13 -0.39 0.21 -0.15 -0.36 88 1 -0.25 0.23 0.14 -0.29 0.34 0.08 -0.18 0.23 0.01 89 6 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.02 0.03 -0.01 90 1 0.01 0.01 -0.01 0.00 -0.02 0.01 -0.01 0.06 -0.08 91 1 0.01 0.00 -0.08 -0.01 0.00 -0.01 0.02 0.00 0.06 92 1 -0.03 -0.05 -0.03 -0.01 -0.01 0.00 0.09 0.06 0.00 93 19 0.09 -0.02 0.01 0.01 0.00 0.00 -0.06 0.00 0.01 37 38 39 A A A Frequencies -- 172.5977 179.8141 182.2546 Red. masses -- 4.4728 5.3221 3.8946 Frc consts -- 0.0785 0.1014 0.0762 IR Inten -- 3.4155 10.8833 4.8710 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.10 0.05 -0.01 -0.01 0.00 -0.01 2 6 0.00 -0.01 0.01 -0.01 0.07 0.03 -0.01 0.01 0.01 3 6 0.02 -0.01 -0.01 0.04 0.00 -0.03 0.01 0.00 -0.01 4 6 0.02 -0.01 -0.01 0.02 0.00 -0.08 0.00 0.00 -0.02 5 6 0.02 -0.01 -0.01 -0.07 0.05 -0.10 -0.01 0.01 -0.03 6 1 0.02 -0.01 0.00 0.06 -0.04 0.02 0.01 0.00 0.00 7 1 0.01 -0.01 -0.01 -0.02 -0.11 -0.10 -0.01 -0.03 -0.02 8 1 0.03 0.00 -0.01 -0.12 0.00 -0.12 -0.02 0.01 -0.04 9 1 -0.02 0.00 0.01 -0.03 0.10 0.04 -0.03 0.02 0.01 10 8 0.02 -0.01 0.00 -0.07 0.10 -0.03 -0.01 0.01 0.00 11 8 -0.01 -0.03 0.01 0.01 0.04 0.09 -0.01 -0.01 0.03 12 8 0.03 -0.02 -0.01 0.07 -0.07 -0.09 0.01 -0.01 -0.02 13 1 -0.01 0.01 -0.01 -0.01 0.00 -0.12 -0.02 0.01 -0.02 14 8 0.03 -0.01 -0.02 0.14 -0.02 0.01 0.03 -0.01 0.00 15 1 0.07 -0.02 0.05 0.08 -0.09 -0.07 0.05 -0.02 0.03 16 6 0.02 -0.01 -0.01 -0.10 -0.03 0.09 -0.01 -0.02 0.01 17 8 0.01 -0.03 -0.01 -0.04 -0.06 0.23 -0.01 -0.03 0.04 18 8 0.02 -0.01 0.00 -0.08 -0.05 0.03 -0.01 -0.02 0.00 19 6 -0.03 -0.02 -0.02 0.13 0.15 -0.03 0.01 0.02 -0.02 20 1 -0.04 -0.02 -0.05 0.18 0.38 -0.10 0.01 0.05 -0.04 21 1 -0.04 0.01 0.00 0.09 0.28 0.06 -0.01 0.05 0.01 22 1 -0.03 -0.02 -0.03 0.25 -0.05 -0.26 0.02 -0.02 -0.06 23 6 -0.05 0.03 0.01 -0.03 -0.01 0.02 -0.03 0.02 0.01 24 6 -0.03 0.01 0.00 0.03 -0.03 -0.04 0.00 0.01 -0.01 25 6 -0.05 0.02 0.00 0.02 -0.03 -0.06 -0.02 0.01 -0.01 26 6 -0.05 0.01 0.01 -0.01 0.01 -0.01 -0.02 0.01 0.01 27 6 -0.03 0.01 0.00 -0.02 0.01 0.08 -0.02 0.01 0.02 28 1 -0.04 0.04 0.01 -0.08 -0.02 -0.01 -0.05 0.02 0.00 29 1 -0.03 0.01 -0.02 0.01 -0.03 -0.06 -0.02 0.01 0.00 30 1 -0.07 -0.03 0.02 -0.03 0.10 -0.04 -0.03 0.02 0.00 31 1 -0.04 0.02 0.01 -0.03 0.01 0.10 -0.02 0.01 0.03 32 1 0.00 0.01 0.02 0.00 -0.05 -0.06 0.01 0.02 0.00 33 8 -0.05 0.02 0.02 0.04 -0.02 -0.03 0.00 0.01 -0.01 34 8 -0.01 -0.03 -0.04 0.01 -0.02 0.00 0.01 -0.03 -0.03 35 8 -0.04 0.05 0.00 -0.01 -0.05 -0.08 -0.02 0.01 -0.01 36 1 -0.05 0.01 -0.01 -0.01 -0.05 -0.09 -0.02 0.00 -0.01 37 8 -0.04 0.05 0.06 0.02 -0.06 -0.06 -0.01 0.01 0.01 38 1 -0.09 0.04 0.06 0.05 -0.04 -0.11 -0.03 0.01 0.00 39 6 -0.06 0.03 0.01 -0.03 -0.01 0.02 -0.05 0.02 0.01 40 8 -0.07 0.00 0.00 -0.04 -0.02 0.02 -0.06 -0.01 0.01 41 8 -0.03 0.05 -0.02 -0.02 0.00 0.01 -0.04 0.03 -0.01 42 6 -0.03 0.02 -0.05 0.01 0.00 0.00 -0.02 0.02 0.00 43 6 0.00 -0.01 0.05 0.01 0.00 -0.01 0.01 0.02 0.05 44 6 0.02 0.01 0.06 -0.01 0.01 0.00 0.04 0.00 0.05 45 6 0.04 -0.05 0.02 0.00 -0.03 0.01 0.05 -0.02 0.02 46 6 0.00 -0.04 -0.04 0.01 -0.02 0.01 0.02 -0.03 -0.01 47 1 -0.07 0.03 -0.08 0.01 -0.01 -0.02 -0.05 0.03 -0.01 48 1 0.08 0.09 0.03 0.01 0.04 -0.02 0.06 0.01 0.07 49 1 0.08 -0.08 0.00 -0.01 -0.04 0.01 0.07 -0.01 0.01 50 1 0.00 -0.07 -0.08 0.01 -0.02 0.00 0.03 -0.04 -0.03 51 1 -0.07 -0.02 0.08 0.01 0.00 -0.02 0.00 0.03 0.09 52 8 0.00 0.09 0.01 0.02 0.00 0.00 0.02 0.08 0.04 53 8 0.04 -0.07 0.05 0.01 0.00 0.00 0.02 0.01 0.00 54 8 -0.05 0.06 0.16 -0.06 0.02 0.01 0.04 0.01 0.07 55 1 -0.05 0.07 0.15 -0.06 0.04 -0.01 0.03 0.01 0.10 56 8 0.07 -0.05 0.04 0.01 -0.02 0.03 0.06 -0.02 0.00 57 1 0.02 -0.04 0.03 -0.07 0.00 0.01 0.05 -0.04 -0.01 58 6 -0.02 0.00 -0.04 0.04 0.03 0.01 -0.02 -0.01 0.00 59 8 0.06 0.02 -0.03 -0.01 -0.04 -0.02 0.02 0.03 0.02 60 8 -0.06 -0.03 -0.02 0.09 0.09 0.04 -0.06 -0.04 0.00 61 6 0.05 -0.02 -0.07 0.06 0.01 -0.01 -0.03 0.00 0.01 62 1 0.03 0.01 -0.10 0.15 0.00 -0.01 -0.03 0.02 -0.01 63 1 0.05 -0.03 -0.06 0.04 0.09 0.02 -0.03 -0.03 0.05 64 1 0.04 -0.04 -0.08 0.05 -0.02 -0.02 -0.06 -0.02 -0.01 65 6 0.02 -0.07 0.06 0.00 -0.02 0.02 0.01 0.09 -0.07 66 6 -0.01 -0.02 -0.02 0.00 -0.01 0.00 -0.03 0.02 0.00 67 6 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.03 0.03 0.01 68 6 -0.03 -0.01 0.02 0.00 0.00 0.01 -0.02 0.02 -0.02 69 6 0.02 -0.06 0.06 -0.01 -0.01 0.01 0.04 0.03 -0.02 70 1 0.05 -0.07 0.03 0.00 -0.02 0.01 0.05 0.15 -0.09 71 1 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.03 0.05 0.02 72 1 -0.09 0.02 0.10 0.01 0.00 0.00 -0.03 0.03 0.01 73 1 0.02 -0.05 0.09 -0.02 0.00 0.01 0.09 0.02 -0.04 74 1 -0.05 -0.05 -0.07 -0.01 -0.02 -0.02 0.04 0.06 0.10 75 8 0.00 -0.07 0.04 0.00 -0.02 0.01 -0.08 0.11 -0.09 76 8 0.02 0.07 -0.03 0.00 0.01 0.00 -0.06 -0.17 -0.01 77 1 0.01 0.06 -0.08 0.00 0.00 -0.01 -0.04 -0.18 0.03 78 8 0.02 -0.01 -0.02 0.00 0.00 -0.01 -0.03 0.00 0.03 79 1 0.07 0.04 -0.08 0.01 0.02 -0.02 -0.09 -0.07 0.10 80 8 -0.09 0.05 -0.09 0.01 0.01 0.02 -0.04 -0.04 -0.07 81 1 -0.03 0.00 -0.15 0.01 0.01 0.03 -0.02 -0.11 -0.08 82 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.03 -0.02 83 8 0.04 -0.03 0.04 0.00 0.00 0.02 -0.03 0.02 -0.06 84 8 -0.04 0.06 -0.10 -0.02 0.01 -0.02 0.04 -0.03 0.08 85 6 -0.03 0.08 -0.03 -0.02 0.03 0.01 0.05 -0.12 0.01 86 1 -0.10 0.32 -0.34 -0.03 0.10 -0.05 0.12 -0.38 0.33 87 1 -0.25 0.16 0.26 -0.08 0.05 0.08 0.29 -0.19 -0.31 88 1 0.21 -0.15 -0.08 0.02 -0.02 0.00 -0.19 0.13 0.06 89 6 0.03 0.02 -0.06 0.02 0.00 0.00 0.03 0.01 -0.05 90 1 0.01 0.08 -0.15 0.01 0.05 -0.01 0.01 0.08 -0.12 91 1 0.05 0.00 -0.04 0.05 -0.02 0.00 0.06 -0.01 -0.04 92 1 0.11 0.00 -0.06 0.03 -0.02 0.00 0.10 -0.01 -0.05 93 19 0.09 -0.02 0.02 -0.03 0.01 -0.02 0.09 -0.01 0.02 40 41 42 A A A Frequencies -- 193.9153 203.1882 209.3683 Red. masses -- 7.5209 4.4734 5.8912 Frc consts -- 0.1666 0.1088 0.1522 IR Inten -- 3.8449 2.2346 43.9663 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.02 -0.02 0.02 -0.03 -0.04 0.00 0.05 2 6 0.02 -0.03 -0.02 -0.01 0.00 0.03 0.01 0.03 -0.02 3 6 0.01 0.00 0.00 0.00 -0.02 0.02 0.00 0.01 -0.01 4 6 0.03 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.02 0.00 5 6 0.06 -0.03 0.05 -0.02 0.01 -0.03 -0.03 0.00 0.02 6 1 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.02 0.05 7 1 0.03 0.06 0.04 -0.01 -0.05 -0.03 -0.01 0.03 0.01 8 1 0.07 -0.02 0.06 -0.03 -0.02 -0.01 -0.04 0.02 -0.02 9 1 0.02 -0.03 -0.02 -0.01 0.04 0.07 0.03 -0.03 -0.06 10 8 0.05 -0.03 0.01 -0.01 0.04 -0.05 -0.04 -0.01 0.08 11 8 0.00 -0.02 -0.05 -0.02 -0.04 0.03 0.03 0.10 -0.05 12 8 0.01 -0.01 -0.01 0.04 0.02 0.07 -0.02 -0.06 -0.10 13 1 0.00 0.00 -0.02 0.14 -0.07 0.11 -0.03 -0.01 -0.16 14 8 -0.01 0.00 -0.03 0.00 0.00 0.05 0.02 -0.02 -0.06 15 1 0.03 0.02 0.04 -0.16 -0.03 -0.26 0.26 0.02 0.39 16 6 0.05 0.02 -0.02 -0.02 -0.02 0.00 -0.05 0.04 0.04 17 8 0.03 0.02 -0.07 -0.01 -0.03 0.03 -0.03 0.09 0.04 18 8 0.04 0.04 0.01 -0.01 -0.03 0.00 -0.05 0.04 0.02 19 6 -0.02 -0.04 0.01 0.01 0.01 -0.02 0.03 0.05 0.07 20 1 -0.04 -0.10 0.02 0.02 0.05 -0.03 0.05 0.07 0.11 21 1 -0.02 -0.08 -0.01 0.01 0.05 -0.01 0.05 0.00 0.03 22 1 -0.05 0.02 0.08 0.03 -0.02 -0.07 0.04 0.05 0.08 23 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.04 -0.08 -0.07 24 6 -0.03 -0.02 0.01 -0.01 0.01 -0.01 -0.04 0.05 0.08 25 6 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.05 0.10 26 6 -0.02 -0.02 -0.01 -0.01 -0.01 0.01 0.04 -0.02 0.01 27 6 0.00 -0.01 -0.05 -0.02 -0.01 0.02 0.02 -0.04 -0.03 28 1 0.04 0.02 0.01 0.00 -0.06 0.02 0.06 -0.12 -0.04 29 1 -0.01 -0.02 -0.03 0.00 0.01 0.01 0.07 0.03 0.04 30 1 -0.03 -0.07 0.01 -0.01 0.00 0.01 0.14 0.02 0.00 31 1 0.00 0.00 -0.05 -0.03 -0.01 0.02 0.01 -0.07 -0.03 32 1 -0.01 -0.03 0.02 0.01 -0.01 0.00 -0.04 0.15 0.09 33 8 -0.05 -0.01 0.04 -0.03 0.00 0.01 0.01 -0.01 -0.05 34 8 -0.02 -0.04 -0.01 -0.01 0.08 -0.02 -0.02 0.01 0.05 35 8 -0.01 0.05 0.00 -0.02 -0.02 -0.01 0.05 0.26 0.13 36 1 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.03 0.15 0.11 37 8 -0.04 0.05 0.04 0.01 -0.03 0.01 0.02 -0.10 -0.10 38 1 -0.07 0.03 0.09 0.02 -0.02 -0.01 0.11 -0.08 -0.10 39 6 -0.02 0.00 -0.01 0.09 0.00 -0.03 0.03 -0.11 -0.07 40 8 -0.06 -0.01 0.00 0.19 0.07 -0.04 -0.02 -0.05 -0.06 41 8 0.00 0.01 -0.02 0.07 -0.02 -0.01 0.05 -0.15 -0.02 42 6 0.01 -0.02 -0.04 -0.02 0.02 -0.05 -0.02 0.01 -0.03 43 6 0.01 -0.05 0.04 -0.05 -0.06 0.03 -0.03 -0.02 0.03 44 6 0.02 -0.01 0.05 -0.02 0.00 0.03 -0.02 -0.03 0.03 45 6 0.03 -0.06 0.02 -0.03 0.02 -0.01 -0.02 -0.02 -0.01 46 6 -0.01 -0.06 -0.01 -0.02 0.07 -0.06 -0.03 -0.03 0.00 47 1 0.04 -0.07 -0.10 0.04 0.01 -0.01 -0.03 0.00 -0.05 48 1 0.06 0.08 0.00 -0.01 0.04 -0.01 -0.01 0.00 0.02 49 1 0.05 -0.06 0.01 0.01 -0.02 -0.03 0.01 0.04 -0.01 50 1 0.00 -0.07 -0.04 -0.02 0.06 -0.07 -0.04 -0.05 -0.01 51 1 0.01 -0.05 0.04 -0.06 -0.06 0.04 -0.03 -0.01 0.06 52 8 -0.02 -0.05 -0.01 -0.10 -0.06 -0.04 -0.02 0.03 0.00 53 8 0.00 -0.04 0.06 -0.06 -0.04 0.07 -0.01 -0.02 0.01 54 8 -0.06 0.05 0.17 -0.01 0.04 0.15 -0.05 -0.01 0.07 55 1 -0.07 0.07 0.21 -0.02 0.01 0.21 -0.06 0.00 0.08 56 8 0.05 -0.06 -0.01 -0.08 0.04 0.09 -0.05 -0.04 -0.13 57 1 0.14 -0.09 0.02 -0.26 0.16 0.05 0.19 -0.14 -0.06 58 6 0.09 0.08 -0.02 -0.01 0.00 -0.06 -0.02 0.00 -0.04 59 8 0.01 -0.10 -0.08 0.04 -0.01 -0.06 0.02 -0.01 -0.04 60 8 0.21 0.23 0.09 -0.05 -0.02 -0.04 -0.04 -0.02 -0.03 61 6 0.19 0.01 -0.08 0.07 -0.02 -0.10 0.05 0.00 -0.06 62 1 0.35 -0.01 -0.09 -0.05 -0.04 -0.04 0.05 0.00 -0.06 63 1 0.14 0.18 -0.05 0.10 -0.06 -0.24 0.05 0.02 -0.09 64 1 0.19 -0.08 -0.10 0.18 0.05 -0.03 0.08 -0.01 -0.05 65 6 0.02 0.05 -0.03 0.01 0.04 -0.03 0.00 0.01 -0.01 66 6 -0.01 0.02 0.01 0.02 0.03 0.02 0.01 0.01 0.01 67 6 -0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 68 6 0.01 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 69 6 0.04 0.00 0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 70 1 0.05 0.09 -0.05 0.01 0.04 -0.02 0.00 0.01 -0.01 71 1 -0.01 0.01 0.01 0.02 0.00 -0.01 0.01 0.00 0.00 72 1 -0.01 0.03 0.03 0.00 0.00 0.01 0.00 0.00 0.00 73 1 0.09 -0.01 0.02 0.07 -0.02 0.01 0.02 -0.01 0.01 74 1 0.02 0.04 0.06 0.02 0.04 0.03 0.01 0.01 0.01 75 8 -0.05 0.06 -0.04 0.01 0.04 -0.01 0.00 0.01 0.00 76 8 -0.02 -0.07 -0.01 0.01 0.01 0.01 0.01 0.00 0.00 77 1 -0.01 -0.08 0.01 0.02 0.01 0.02 0.01 0.01 0.00 78 8 -0.03 0.01 0.02 -0.03 0.00 0.02 -0.01 0.00 0.01 79 1 -0.07 -0.02 0.07 -0.05 0.00 0.05 -0.02 0.00 0.02 80 8 -0.02 -0.01 -0.04 0.00 0.02 -0.02 0.01 0.01 0.00 81 1 0.02 0.02 -0.07 0.02 0.13 -0.04 0.01 0.07 0.00 82 6 0.01 0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 0.00 83 8 0.00 0.00 -0.03 0.02 -0.01 -0.03 0.00 0.00 0.00 84 8 0.02 0.01 0.04 0.04 0.00 0.03 0.01 0.00 0.01 85 6 0.04 -0.07 -0.02 0.06 -0.06 -0.05 0.01 -0.01 -0.01 86 1 0.05 -0.18 0.09 0.04 -0.13 -0.02 0.01 -0.02 0.00 87 1 0.13 -0.09 -0.15 0.11 -0.07 -0.11 0.02 -0.01 -0.02 88 1 -0.04 0.03 -0.01 0.05 -0.02 -0.05 0.01 0.00 -0.01 89 6 0.01 0.04 0.00 -0.10 -0.03 0.06 0.00 0.03 0.09 90 1 -0.01 0.07 -0.06 -0.04 -0.23 0.24 0.01 0.03 0.12 91 1 0.03 0.00 0.07 -0.20 0.06 -0.02 0.04 -0.03 0.19 92 1 0.08 0.07 0.01 -0.26 -0.02 0.05 -0.02 0.16 0.08 93 19 -0.22 0.02 -0.02 0.03 -0.01 0.00 0.06 0.00 0.02 43 44 45 A A A Frequencies -- 210.3768 219.9797 221.8802 Red. masses -- 2.3126 6.3186 2.9395 Frc consts -- 0.0603 0.1802 0.0853 IR Inten -- 35.5788 36.2621 30.0496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 -0.02 0.01 0.00 0.02 -0.04 -0.02 0.02 3 6 -0.01 0.02 -0.02 0.02 -0.02 0.02 -0.01 0.00 0.00 4 6 0.01 0.02 0.00 0.02 -0.01 -0.01 -0.01 0.01 -0.01 5 6 0.00 -0.01 0.03 0.00 0.00 -0.01 -0.01 -0.01 0.01 6 1 -0.03 -0.01 0.02 0.02 -0.02 0.03 -0.02 0.00 0.00 7 1 -0.01 0.06 0.03 0.02 -0.03 -0.02 -0.02 0.02 0.01 8 1 0.01 0.02 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.01 9 1 -0.03 -0.03 -0.06 0.04 0.01 0.04 -0.08 0.02 0.04 10 8 -0.01 -0.04 0.07 0.00 0.02 -0.01 -0.01 0.00 -0.01 11 8 -0.01 0.02 -0.01 0.00 0.02 -0.04 -0.07 -0.09 0.04 12 8 -0.02 -0.05 -0.11 0.06 -0.03 0.02 0.06 -0.03 0.00 13 1 -0.14 0.06 -0.16 0.13 -0.07 0.02 0.06 -0.03 0.01 14 8 0.03 -0.02 -0.09 0.04 -0.01 0.01 0.03 -0.02 -0.04 15 1 0.45 0.06 0.70 -0.18 -0.09 -0.38 0.38 0.05 0.62 16 6 0.00 0.03 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.05 -0.01 -0.01 0.01 0.02 0.00 0.00 0.01 18 8 0.00 0.03 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 19 6 -0.01 0.01 0.04 0.01 0.02 0.01 0.00 0.01 0.00 20 1 -0.01 -0.01 0.05 0.02 0.03 0.02 0.01 0.01 0.00 21 1 0.00 -0.02 0.02 0.02 0.02 0.01 0.00 0.01 0.00 22 1 -0.01 0.04 0.08 0.02 0.01 0.00 0.01 0.00 0.00 23 6 0.00 0.01 0.03 -0.01 -0.07 -0.04 -0.06 0.00 -0.02 24 6 0.01 -0.03 -0.02 -0.06 -0.04 0.02 -0.03 0.02 -0.01 25 6 0.01 -0.03 -0.04 -0.08 0.01 -0.03 -0.02 0.01 0.00 26 6 -0.01 0.00 -0.01 -0.10 -0.03 -0.03 -0.02 -0.01 0.01 27 6 0.00 0.01 -0.01 -0.06 -0.02 -0.05 -0.05 -0.02 0.02 28 1 0.02 0.03 0.03 0.02 -0.10 0.00 -0.08 -0.04 -0.01 29 1 -0.01 -0.03 -0.03 0.00 -0.06 -0.15 -0.02 0.02 0.02 30 1 -0.03 0.00 -0.01 -0.10 -0.06 -0.01 -0.04 -0.02 0.02 31 1 0.01 0.02 -0.01 -0.06 0.01 -0.03 -0.06 -0.04 0.03 32 1 0.02 -0.08 -0.02 0.00 -0.03 0.06 -0.03 0.03 -0.01 33 8 -0.02 -0.01 0.04 -0.09 -0.06 0.02 -0.04 0.01 -0.03 34 8 0.01 0.02 -0.02 -0.01 -0.06 -0.06 -0.03 -0.02 -0.02 35 8 0.00 -0.08 -0.05 -0.05 0.26 -0.03 0.00 0.01 0.02 36 1 0.00 -0.04 -0.04 -0.08 0.14 -0.05 -0.01 0.00 0.04 37 8 0.00 0.02 0.00 -0.14 0.03 -0.01 0.04 -0.04 0.05 38 1 -0.04 0.01 -0.02 -0.23 0.02 -0.01 0.05 -0.03 0.04 39 6 0.00 0.01 0.04 0.02 -0.09 -0.04 0.04 0.05 -0.06 40 8 -0.01 -0.02 0.04 0.01 -0.04 -0.03 0.14 0.11 -0.08 41 8 0.00 0.01 0.03 0.03 -0.11 -0.01 0.05 0.05 -0.06 42 6 0.00 0.01 -0.01 -0.01 -0.04 0.02 -0.01 -0.02 0.01 43 6 -0.02 -0.01 0.00 0.04 0.04 -0.04 0.02 0.03 0.00 44 6 0.00 0.02 -0.01 0.06 0.08 -0.05 0.02 0.00 0.00 45 6 -0.01 0.03 0.00 0.05 0.04 0.03 0.03 -0.03 0.01 46 6 0.00 0.04 -0.02 -0.01 0.00 -0.01 0.00 -0.04 0.00 47 1 0.03 0.00 0.02 0.00 -0.04 0.02 -0.04 -0.01 -0.01 48 1 -0.01 0.01 -0.01 0.01 0.01 -0.02 0.02 -0.01 0.02 49 1 -0.01 -0.02 -0.01 0.00 -0.08 0.02 0.02 -0.03 0.01 50 1 -0.01 0.05 -0.01 -0.01 0.01 0.00 0.02 -0.04 -0.01 51 1 -0.01 -0.01 -0.02 0.06 0.04 -0.09 0.02 0.03 0.00 52 8 -0.04 -0.04 -0.02 0.00 -0.06 -0.03 0.02 0.02 0.01 53 8 -0.03 0.00 0.03 0.01 0.06 0.02 0.02 0.02 -0.01 54 8 0.04 0.02 0.01 0.18 0.04 -0.11 0.01 -0.01 -0.05 55 1 0.04 -0.01 0.04 0.19 -0.02 -0.09 0.02 0.00 -0.07 56 8 -0.01 0.05 0.10 0.18 0.06 0.24 0.07 -0.04 -0.04 57 1 -0.20 0.15 0.05 -0.13 0.22 0.15 0.27 -0.12 0.01 58 6 -0.01 0.00 -0.01 0.01 -0.01 0.03 0.00 0.00 0.03 59 8 0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.03 60 8 -0.02 -0.01 -0.01 0.04 0.01 0.01 0.02 0.03 0.04 61 6 0.00 -0.01 -0.01 -0.06 0.00 0.06 -0.03 0.01 0.05 62 1 -0.09 -0.03 0.03 -0.15 -0.03 0.11 0.02 0.01 0.03 63 1 0.02 -0.05 -0.10 -0.03 -0.06 -0.02 -0.04 0.03 0.11 64 1 0.06 0.05 0.03 -0.01 0.08 0.09 -0.07 -0.01 0.02 65 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 66 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 67 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 68 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 70 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 71 1 0.01 0.00 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 72 1 0.00 0.00 0.00 -0.03 0.00 0.03 -0.01 0.00 0.01 73 1 0.01 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 74 1 0.00 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 75 8 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 76 8 0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 77 1 0.01 0.01 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 78 8 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 79 1 -0.01 0.00 0.01 0.01 0.02 -0.02 0.02 0.00 -0.02 80 8 0.00 0.01 -0.01 -0.03 -0.02 -0.03 -0.01 -0.02 -0.01 81 1 0.01 0.04 -0.01 0.00 -0.06 -0.05 -0.01 -0.06 -0.01 82 6 0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 83 8 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 84 8 0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 85 6 0.02 -0.02 -0.02 0.01 0.00 -0.01 -0.01 0.01 0.01 86 1 0.01 -0.03 -0.02 0.00 0.00 -0.01 -0.01 0.02 0.01 87 1 0.03 -0.02 -0.03 0.01 0.00 -0.01 -0.02 0.01 0.02 88 1 0.02 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.01 0.01 89 6 0.02 -0.03 0.00 0.00 0.00 0.07 -0.11 0.02 0.00 90 1 0.02 0.01 0.00 0.01 -0.02 0.09 -0.07 -0.15 0.13 91 1 0.04 -0.03 -0.04 0.01 -0.03 0.14 -0.20 0.11 -0.07 92 1 0.01 -0.08 0.00 -0.01 0.10 0.07 -0.23 0.03 -0.01 93 19 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 222.6245 235.8664 240.6133 Red. masses -- 2.4243 1.4966 3.7767 Frc consts -- 0.0708 0.0491 0.1288 IR Inten -- 5.0108 7.3458 2.6745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 7 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 8 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 10 8 0.00 0.01 0.01 0.00 0.00 0.02 0.00 -0.01 0.02 11 8 0.01 0.02 -0.01 0.00 0.01 -0.02 -0.01 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.02 13 1 -0.01 0.00 0.00 -0.02 0.01 -0.03 -0.02 0.01 -0.04 14 8 0.00 0.00 0.01 0.01 -0.01 0.00 0.02 -0.01 0.00 15 1 -0.12 -0.03 -0.21 -0.09 -0.04 -0.18 -0.08 -0.05 -0.17 16 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 0.01 17 8 -0.01 0.01 0.01 -0.01 0.02 0.01 0.00 0.02 0.01 18 8 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 0.01 19 6 0.01 0.01 0.01 0.00 0.01 0.02 0.00 0.01 0.01 20 1 0.02 0.02 0.02 0.01 0.01 0.02 0.00 0.01 0.02 21 1 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 22 1 0.01 0.01 0.01 0.00 0.01 0.02 0.00 0.01 0.02 23 6 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 24 6 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 25 6 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 26 6 0.03 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 27 6 0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 28 1 0.02 0.04 0.00 0.02 0.02 0.01 0.01 0.01 0.01 29 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 30 1 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 31 1 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.01 32 1 -0.02 -0.03 -0.01 -0.01 -0.03 0.00 -0.01 -0.02 0.00 33 8 -0.01 0.00 0.02 -0.03 0.00 0.02 -0.02 0.00 0.01 34 8 -0.02 -0.04 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 35 8 0.08 -0.03 0.03 0.04 -0.02 0.02 0.02 -0.02 0.01 36 1 0.06 -0.05 0.08 0.03 -0.02 0.04 0.01 -0.01 0.02 37 8 0.07 0.01 0.03 0.03 0.00 0.01 0.02 0.00 0.01 38 1 0.11 0.01 0.07 0.05 0.00 0.04 0.03 0.00 0.03 39 6 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 40 8 -0.03 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 41 8 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 42 6 -0.08 0.00 -0.03 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 43 6 -0.06 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 44 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 45 6 0.01 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 46 6 -0.04 -0.04 -0.03 -0.03 -0.01 -0.01 -0.02 -0.01 0.00 47 1 -0.08 0.00 -0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 48 1 0.01 -0.03 0.05 -0.01 -0.01 0.01 -0.02 -0.01 -0.01 49 1 0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 50 1 -0.05 -0.07 -0.06 -0.03 -0.01 -0.01 -0.02 0.00 0.01 51 1 -0.05 0.03 0.04 -0.02 0.00 0.00 0.00 0.00 -0.01 52 8 -0.09 0.00 -0.02 -0.05 -0.03 -0.01 -0.01 -0.02 -0.01 53 8 -0.07 0.03 0.04 -0.04 0.01 0.03 0.00 0.00 0.01 54 8 0.04 -0.02 -0.03 0.03 0.00 -0.01 0.02 0.00 -0.02 55 1 0.03 -0.03 0.00 0.03 -0.02 0.02 0.02 -0.01 -0.01 56 8 0.08 -0.03 -0.04 0.03 0.00 0.00 0.01 0.00 0.00 57 1 0.31 -0.10 0.03 0.07 0.00 0.02 0.05 -0.01 0.01 58 6 -0.05 0.01 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 59 8 -0.02 -0.01 0.01 0.02 0.02 0.01 0.00 0.02 0.01 60 8 -0.02 0.07 0.10 -0.02 0.01 0.02 -0.01 -0.01 0.00 61 6 0.00 0.00 0.02 0.01 0.01 -0.01 -0.01 0.00 -0.01 62 1 -0.38 -0.12 0.24 0.47 0.15 -0.27 0.19 0.07 -0.14 63 1 0.09 -0.15 -0.38 -0.10 0.21 0.46 -0.06 0.09 0.21 64 1 0.29 0.29 0.22 -0.33 -0.35 -0.25 -0.17 -0.17 -0.12 65 6 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.04 -0.01 66 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.12 0.01 0.04 67 6 0.01 -0.02 0.00 -0.01 0.01 0.00 0.08 -0.07 0.00 68 6 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.03 -0.05 -0.01 69 6 -0.03 0.00 -0.02 -0.02 0.00 0.00 0.02 -0.02 -0.02 70 1 -0.04 -0.03 0.00 -0.03 -0.02 0.01 0.01 0.05 -0.02 71 1 0.01 -0.02 -0.01 -0.02 0.02 0.01 0.15 -0.14 -0.11 72 1 -0.02 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.10 0.01 73 1 -0.02 -0.01 -0.03 -0.02 0.01 0.00 0.04 -0.03 -0.06 74 1 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.06 0.03 0.06 75 8 0.03 -0.01 0.01 0.02 -0.01 0.01 0.00 0.04 -0.01 76 8 0.02 0.04 0.01 -0.03 0.02 0.03 0.24 -0.02 -0.11 77 1 0.01 0.05 0.00 -0.02 0.01 0.04 0.17 0.09 -0.20 78 8 -0.03 -0.03 0.01 0.03 0.00 0.00 -0.22 -0.04 0.00 79 1 -0.03 -0.01 0.01 0.07 0.01 -0.06 -0.45 -0.06 0.35 80 8 -0.01 0.02 -0.02 -0.01 0.01 0.01 0.00 0.01 -0.08 81 1 0.00 0.20 -0.04 -0.01 -0.04 0.02 0.04 -0.02 -0.11 82 6 0.02 -0.01 -0.02 0.02 -0.01 -0.01 -0.03 0.02 0.02 83 8 0.02 -0.01 -0.02 0.02 0.00 -0.01 -0.04 0.00 0.03 84 8 0.04 -0.04 -0.02 0.03 -0.02 -0.02 -0.05 0.03 0.07 85 6 0.03 -0.02 -0.03 0.04 -0.02 -0.04 -0.07 0.04 0.08 86 1 0.02 -0.02 -0.04 0.02 -0.04 -0.05 -0.04 0.09 0.08 87 1 0.04 -0.01 -0.02 0.05 -0.02 -0.04 -0.11 0.05 0.12 88 1 0.05 -0.02 -0.03 0.06 -0.02 -0.04 -0.10 0.01 0.09 89 6 0.00 0.01 -0.03 -0.01 0.01 -0.01 -0.01 0.01 -0.01 90 1 0.00 0.04 -0.05 0.00 0.01 -0.01 -0.01 0.00 0.00 91 1 0.01 0.01 -0.03 -0.01 0.01 -0.01 -0.01 0.01 -0.01 92 1 0.03 0.00 -0.02 -0.01 0.00 -0.01 -0.02 0.00 -0.01 93 19 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 245.0175 261.7440 263.6726 Red. masses -- 2.4281 4.9366 4.6625 Frc consts -- 0.0859 0.1993 0.1910 IR Inten -- 40.0929 31.1822 23.2413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.06 0.02 -0.01 0.01 -0.01 0.01 0.00 2 6 0.03 0.00 0.03 -0.03 0.01 0.00 0.01 -0.01 0.00 3 6 0.01 -0.02 0.04 -0.01 0.03 -0.03 0.01 -0.02 0.02 4 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 -0.03 0.02 0.01 0.01 -0.01 0.00 0.00 6 1 0.04 0.01 -0.02 -0.02 0.02 -0.01 0.01 -0.01 0.01 7 1 0.03 0.00 -0.04 -0.02 0.01 0.02 0.01 -0.01 -0.01 8 1 -0.02 -0.01 -0.02 0.03 0.04 -0.01 -0.02 -0.02 0.01 9 1 0.07 0.03 0.08 -0.11 0.00 -0.05 0.05 0.00 0.03 10 8 0.00 0.06 -0.08 0.00 -0.05 0.05 0.00 0.02 -0.02 11 8 0.04 0.04 0.02 -0.01 -0.03 0.10 0.00 0.01 -0.06 12 8 0.04 0.05 0.13 -0.10 0.02 -0.09 0.06 -0.01 0.05 13 1 0.15 -0.06 0.19 -0.23 0.12 -0.14 0.14 -0.07 0.07 14 8 -0.09 0.03 0.01 0.03 -0.01 -0.02 -0.01 0.00 0.01 15 1 0.31 0.22 0.73 -0.09 -0.08 -0.22 0.04 0.03 0.10 16 6 -0.01 -0.03 -0.03 0.06 -0.01 -0.01 -0.03 0.01 0.01 17 8 -0.01 -0.06 -0.01 0.05 -0.02 -0.03 -0.03 0.02 0.02 18 8 -0.01 -0.06 -0.03 0.06 -0.01 -0.02 -0.03 0.01 0.01 19 6 0.02 -0.03 -0.05 -0.05 -0.02 -0.02 0.03 0.02 0.01 20 1 0.03 0.00 -0.05 -0.08 -0.08 -0.06 0.04 0.04 0.04 21 1 0.03 -0.01 -0.04 -0.07 0.00 0.01 0.04 0.00 0.00 22 1 0.03 -0.06 -0.09 -0.07 0.01 0.02 0.04 0.00 0.00 23 6 0.02 0.00 0.00 -0.02 -0.01 0.01 0.01 0.01 -0.01 24 6 0.01 0.00 0.00 0.04 0.05 -0.01 -0.03 -0.03 0.01 25 6 0.01 0.01 0.00 -0.02 0.03 0.05 0.01 -0.02 -0.03 26 6 0.00 0.02 0.00 -0.03 0.01 0.06 0.01 -0.01 -0.03 27 6 0.02 0.02 0.02 -0.01 0.01 0.10 0.00 0.00 -0.06 28 1 0.00 0.00 -0.02 -0.13 -0.03 -0.05 0.08 0.02 0.03 29 1 0.01 0.00 -0.01 0.03 0.03 0.03 -0.01 -0.02 -0.02 30 1 0.00 0.03 0.00 0.00 0.06 0.04 0.00 -0.04 -0.03 31 1 0.01 0.03 0.03 -0.02 0.01 0.11 0.01 -0.01 -0.07 32 1 0.01 0.03 0.00 0.05 0.17 0.00 -0.05 -0.11 -0.01 33 8 0.05 0.00 -0.03 0.14 0.01 -0.12 -0.08 -0.01 0.07 34 8 0.01 -0.02 -0.01 0.06 -0.02 -0.06 -0.05 0.02 0.08 35 8 0.01 0.04 0.01 -0.08 0.09 0.00 0.03 -0.06 -0.02 36 1 0.01 0.01 0.00 -0.07 0.07 -0.07 0.03 -0.04 0.02 37 8 -0.02 0.02 -0.02 -0.04 -0.05 -0.02 0.02 0.03 0.01 38 1 -0.05 0.02 -0.04 -0.08 -0.03 -0.14 0.05 0.02 0.09 39 6 -0.01 -0.02 0.01 0.02 0.01 0.04 -0.01 0.00 -0.03 40 8 -0.04 -0.04 0.02 0.05 0.01 0.04 -0.03 0.00 -0.03 41 8 -0.02 -0.03 0.02 0.04 0.01 0.05 -0.02 0.00 -0.03 42 6 -0.02 0.00 0.00 0.01 0.01 0.00 0.03 -0.01 0.02 43 6 -0.03 0.00 0.01 -0.01 0.03 0.01 0.04 0.02 -0.03 44 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.03 -0.03 45 6 0.00 0.00 0.00 0.04 -0.03 -0.01 -0.04 0.02 0.02 46 6 0.00 0.00 -0.01 0.05 0.01 -0.03 -0.03 -0.01 0.05 47 1 -0.01 0.00 0.01 0.01 0.02 0.03 0.00 -0.02 -0.02 48 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.06 0.00 -0.04 49 1 0.00 -0.01 -0.01 0.05 -0.03 -0.02 -0.06 0.04 0.03 50 1 -0.01 -0.01 -0.01 0.06 0.00 -0.05 -0.03 0.01 0.08 51 1 -0.02 0.01 0.00 -0.01 0.03 0.00 0.01 -0.01 -0.07 52 8 -0.04 -0.02 -0.01 -0.01 0.01 0.01 0.06 0.01 0.00 53 8 -0.04 0.02 0.03 -0.03 0.04 0.04 0.07 -0.04 0.01 54 8 0.01 0.00 -0.01 -0.08 -0.01 -0.06 -0.02 0.01 -0.09 55 1 0.00 0.00 0.00 -0.08 0.05 -0.13 0.02 -0.01 -0.19 56 8 0.02 0.00 0.01 0.01 -0.02 0.01 -0.03 0.02 -0.03 57 1 -0.01 0.01 0.01 -0.17 0.02 -0.04 0.15 -0.05 0.02 58 6 -0.01 0.01 0.01 0.00 0.01 0.02 0.02 -0.01 -0.01 59 8 0.00 0.01 0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 60 8 -0.01 0.02 0.03 0.01 0.03 0.04 0.01 -0.04 -0.06 61 6 0.00 0.00 -0.01 -0.03 0.00 0.04 0.01 0.00 -0.03 62 1 0.14 0.05 -0.09 0.02 0.01 0.02 -0.04 0.00 -0.02 63 1 -0.03 0.06 0.13 -0.04 0.01 0.11 0.02 -0.01 -0.09 64 1 -0.09 -0.11 -0.08 -0.09 -0.03 0.01 0.06 0.01 0.00 65 6 -0.02 0.00 -0.01 -0.03 -0.03 0.03 0.03 -0.02 0.11 66 6 0.02 0.00 0.01 -0.01 -0.02 0.01 -0.04 -0.03 0.01 67 6 0.01 -0.01 0.00 0.00 -0.03 0.04 -0.01 -0.03 0.06 68 6 0.00 -0.01 0.00 -0.03 0.00 0.05 -0.04 0.00 0.10 69 6 -0.02 0.00 -0.01 -0.05 -0.01 0.03 0.00 -0.04 0.10 70 1 -0.03 -0.02 0.00 -0.03 -0.02 0.03 0.07 0.07 0.09 71 1 0.02 -0.02 -0.02 0.01 -0.05 0.01 -0.02 -0.07 0.04 72 1 -0.01 -0.02 0.00 -0.05 -0.02 0.06 -0.07 0.00 0.13 73 1 -0.02 0.00 -0.02 -0.09 -0.01 0.02 -0.03 -0.04 0.10 74 1 0.00 0.00 0.00 -0.05 -0.03 -0.01 -0.08 -0.03 0.00 75 8 0.01 0.00 0.00 -0.05 -0.03 0.02 -0.11 -0.03 0.02 76 8 0.03 0.02 -0.01 0.04 0.00 -0.06 0.04 -0.08 -0.10 77 1 0.02 0.03 -0.02 0.02 -0.07 -0.15 0.01 -0.17 -0.23 78 8 -0.04 -0.02 0.01 -0.10 -0.02 0.04 -0.06 0.03 0.00 79 1 -0.07 -0.01 0.05 -0.18 -0.03 0.15 -0.12 0.05 0.10 80 8 0.00 0.03 -0.01 -0.03 0.15 0.06 -0.05 0.11 0.09 81 1 0.00 0.05 -0.01 -0.03 0.19 0.06 -0.04 0.11 0.07 82 6 0.01 -0.01 -0.01 0.04 -0.01 -0.01 0.07 0.04 0.06 83 8 0.01 0.00 -0.01 0.04 0.01 -0.02 0.03 0.05 0.00 84 8 0.02 -0.02 -0.01 0.07 -0.03 -0.07 0.03 0.09 -0.03 85 6 0.01 -0.01 -0.01 0.10 -0.06 -0.11 0.14 -0.08 -0.16 86 1 0.01 -0.01 -0.02 0.04 -0.14 -0.14 0.03 -0.22 -0.21 87 1 0.01 -0.01 -0.01 0.15 -0.07 -0.15 0.23 -0.09 -0.23 88 1 0.02 -0.01 -0.01 0.16 -0.04 -0.13 0.25 -0.04 -0.20 89 6 0.04 -0.01 0.00 0.00 -0.05 -0.01 0.00 0.03 0.01 90 1 0.02 0.04 -0.05 0.01 -0.07 0.02 -0.01 0.04 -0.01 91 1 0.06 -0.04 0.03 -0.02 0.00 -0.09 0.01 0.01 0.05 92 1 0.09 0.00 0.00 -0.04 -0.11 -0.01 0.02 0.08 0.01 93 19 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 272.3729 279.1608 290.8217 Red. masses -- 6.4875 4.7461 6.3294 Frc consts -- 0.2836 0.2179 0.3154 IR Inten -- 6.3997 1.7269 16.1457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 6 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 7 1 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 8 1 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.01 0.00 9 1 -0.01 0.00 0.01 -0.02 0.01 0.00 -0.04 0.00 0.00 10 8 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 11 8 -0.02 -0.03 -0.02 0.01 0.00 0.04 -0.02 -0.01 0.03 12 8 0.03 -0.01 0.01 -0.03 0.01 -0.01 0.00 0.00 -0.01 13 1 0.05 -0.03 0.02 -0.13 0.07 -0.02 0.07 -0.04 -0.03 14 8 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 15 1 0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.00 -0.03 -0.03 16 6 -0.01 0.01 0.01 0.02 0.00 -0.01 0.02 0.00 0.00 17 8 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 18 8 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.01 19 6 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.00 20 1 0.01 0.01 0.02 -0.02 -0.02 -0.02 -0.03 -0.02 -0.02 21 1 0.01 0.00 0.01 -0.02 0.00 0.00 -0.03 0.01 0.01 22 1 0.01 0.01 0.01 -0.02 0.00 -0.01 -0.03 0.01 0.01 23 6 -0.01 0.00 -0.01 -0.04 0.00 -0.03 0.02 0.00 0.03 24 6 -0.02 -0.03 0.01 -0.05 -0.05 0.00 0.03 0.02 0.01 25 6 0.00 -0.02 -0.01 0.00 -0.03 0.00 0.02 0.02 -0.03 26 6 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.03 0.01 27 6 -0.01 0.00 -0.02 -0.01 0.00 0.04 0.00 0.02 0.03 28 1 -0.01 0.01 -0.01 -0.16 0.04 -0.12 0.07 -0.06 0.09 29 1 -0.01 -0.03 -0.02 0.01 -0.06 -0.04 0.02 0.03 -0.02 30 1 -0.02 -0.03 -0.01 -0.03 0.01 0.00 -0.02 0.05 0.00 31 1 -0.01 -0.01 -0.03 -0.03 -0.01 0.06 0.00 0.04 0.02 32 1 -0.04 -0.03 -0.01 -0.17 0.04 -0.07 0.01 -0.08 -0.02 33 8 -0.01 -0.02 0.00 0.12 -0.07 -0.14 -0.04 0.05 0.08 34 8 -0.02 -0.04 0.05 -0.09 -0.05 0.16 0.00 0.08 0.09 35 8 0.01 0.00 0.00 0.01 0.06 0.02 -0.06 -0.08 -0.09 36 1 0.01 0.00 0.00 0.00 0.03 0.02 -0.04 -0.02 -0.11 37 8 -0.01 0.02 0.02 0.00 -0.02 0.01 -0.02 0.03 -0.01 38 1 -0.03 0.01 0.02 0.02 -0.02 0.02 -0.08 0.03 -0.08 39 6 -0.01 0.02 -0.02 -0.02 0.06 0.06 0.01 -0.05 -0.08 40 8 -0.01 0.02 -0.02 0.02 0.06 0.06 -0.02 -0.05 -0.08 41 8 -0.01 0.02 -0.02 0.01 0.06 0.08 -0.03 -0.02 -0.11 42 6 0.04 -0.02 0.04 -0.02 -0.05 0.05 0.06 -0.01 0.06 43 6 0.01 -0.04 -0.01 0.01 0.02 0.00 0.05 0.12 0.08 44 6 -0.01 0.01 0.01 -0.04 0.05 0.00 0.04 0.02 0.08 45 6 -0.01 0.03 0.03 -0.07 0.06 0.07 0.04 -0.01 0.08 46 6 0.00 -0.03 0.08 -0.08 -0.06 0.14 0.05 0.00 0.07 47 1 0.00 -0.03 -0.02 -0.01 -0.09 -0.03 0.09 -0.02 0.07 48 1 -0.05 -0.02 -0.01 -0.13 -0.03 0.00 0.06 0.00 0.13 49 1 -0.06 0.04 0.04 -0.12 0.08 0.09 0.07 0.05 0.08 50 1 -0.01 -0.01 0.11 -0.11 -0.05 0.18 0.08 0.03 0.07 51 1 -0.02 -0.04 -0.01 0.04 0.02 -0.05 0.18 0.16 0.07 52 8 0.09 0.05 0.05 0.01 -0.06 0.02 0.03 -0.02 0.08 53 8 0.04 -0.08 -0.13 -0.01 0.04 0.04 -0.06 0.24 0.13 54 8 0.12 0.02 0.08 0.11 0.02 -0.03 -0.03 -0.02 -0.04 55 1 0.13 -0.07 0.16 0.14 -0.06 0.00 -0.04 0.06 -0.10 56 8 0.06 0.02 0.02 0.03 0.04 0.01 -0.03 -0.02 -0.05 57 1 0.01 0.00 0.00 0.22 -0.05 0.06 0.22 -0.13 0.02 58 6 0.02 0.00 0.00 -0.02 0.02 -0.01 0.03 0.00 -0.01 59 8 -0.02 0.00 -0.01 -0.03 0.01 -0.03 0.00 0.00 -0.02 60 8 0.02 -0.03 -0.07 -0.02 -0.02 -0.10 0.02 -0.05 -0.10 61 6 0.02 0.00 -0.06 0.11 0.01 -0.19 0.06 -0.01 -0.09 62 1 0.01 0.02 -0.08 0.05 0.05 -0.23 0.03 0.01 -0.12 63 1 0.02 0.01 -0.09 0.12 0.04 -0.32 0.06 0.00 -0.13 64 1 0.05 -0.04 -0.05 0.26 -0.07 -0.13 0.10 -0.06 -0.07 65 6 -0.04 -0.04 -0.06 0.01 0.00 0.00 -0.05 -0.04 -0.07 66 6 -0.01 0.05 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.03 67 6 -0.01 0.05 -0.04 0.00 -0.01 0.01 0.00 -0.01 0.06 68 6 0.03 0.06 -0.10 0.00 -0.02 0.02 0.00 0.00 0.06 69 6 -0.04 0.00 -0.05 0.01 0.00 0.01 0.00 0.06 0.00 70 1 -0.04 -0.07 -0.08 0.01 0.01 0.01 -0.05 -0.12 -0.09 71 1 -0.01 0.12 -0.01 -0.01 -0.03 0.01 -0.01 -0.05 0.05 72 1 0.10 0.05 -0.17 -0.02 -0.01 0.04 -0.07 -0.02 0.12 73 1 -0.06 0.02 0.00 0.01 0.00 -0.01 -0.08 0.06 -0.04 74 1 0.06 0.01 -0.06 -0.02 0.00 0.01 -0.05 -0.02 0.00 75 8 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 0.01 76 8 -0.09 0.06 0.06 0.00 -0.01 0.00 0.02 0.05 0.01 77 1 -0.04 -0.01 0.12 0.00 0.01 0.00 0.00 0.04 -0.04 78 8 -0.12 -0.16 0.17 0.03 0.03 -0.04 -0.05 0.04 0.02 79 1 -0.17 -0.26 0.21 0.06 0.06 -0.07 -0.05 0.09 0.05 80 8 0.14 0.30 0.09 -0.03 -0.07 -0.03 -0.08 -0.04 -0.09 81 1 0.02 0.43 0.20 0.01 -0.01 -0.07 0.02 0.04 -0.18 82 6 -0.03 -0.07 -0.08 0.01 0.01 0.01 -0.02 -0.08 -0.10 83 8 0.00 -0.06 -0.04 0.00 0.01 0.01 0.02 -0.05 -0.05 84 8 0.02 -0.12 -0.10 0.00 0.01 0.02 0.06 -0.18 -0.11 85 6 -0.06 0.00 0.05 0.00 0.01 0.00 -0.03 0.01 0.03 86 1 0.01 0.04 0.10 0.00 0.00 0.00 0.03 0.06 0.07 87 1 -0.08 0.00 0.05 0.00 0.01 0.00 -0.05 0.01 0.05 88 1 -0.14 0.00 0.07 0.01 0.00 0.00 -0.10 -0.01 0.05 89 6 -0.02 0.03 -0.02 -0.01 -0.03 -0.11 0.00 0.04 0.11 90 1 -0.02 0.02 -0.02 -0.02 -0.02 -0.12 0.01 0.02 0.13 91 1 -0.02 0.03 -0.02 -0.04 0.05 -0.25 0.03 -0.03 0.26 92 1 -0.01 0.03 -0.02 -0.01 -0.19 -0.10 -0.01 0.22 0.10 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 55 56 57 A A A Frequencies -- 296.4854 302.2179 307.8874 Red. masses -- 5.4870 3.7088 3.2519 Frc consts -- 0.2842 0.1996 0.1816 IR Inten -- 4.6077 27.0097 97.0830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.04 -0.05 0.02 0.01 0.05 0.00 -0.02 2 6 -0.06 -0.07 -0.05 -0.07 0.00 0.02 0.05 0.02 0.02 3 6 -0.04 -0.01 -0.02 -0.04 0.01 0.00 0.03 -0.01 0.01 4 6 -0.02 0.04 0.03 -0.03 0.03 0.01 0.03 -0.04 -0.02 5 6 -0.03 -0.02 0.07 -0.06 0.03 0.04 0.06 -0.01 -0.06 6 1 -0.12 0.01 -0.04 -0.08 0.01 0.02 0.09 -0.02 0.01 7 1 -0.07 0.04 0.07 -0.07 0.02 0.03 0.06 -0.03 -0.04 8 1 -0.04 -0.08 0.14 -0.07 0.02 0.04 0.07 0.03 -0.08 9 1 -0.01 -0.03 0.00 -0.06 -0.01 0.01 0.00 0.03 0.01 10 8 -0.04 0.00 -0.09 -0.09 0.00 -0.02 0.08 0.00 0.05 11 8 -0.10 -0.09 -0.14 -0.04 0.06 0.04 0.02 -0.07 0.04 12 8 0.19 -0.07 0.04 0.08 -0.05 0.00 -0.11 0.04 -0.01 13 1 0.25 -0.15 0.10 0.16 -0.09 0.00 -0.21 0.11 -0.03 14 8 0.05 0.01 0.04 0.06 -0.03 -0.02 -0.03 0.00 -0.02 15 1 -0.01 -0.05 -0.03 0.02 -0.12 -0.06 -0.01 0.06 0.02 16 6 -0.04 0.02 0.03 0.10 0.00 -0.01 -0.04 0.00 0.00 17 8 -0.04 0.06 0.02 0.11 0.00 0.00 -0.06 -0.03 -0.01 18 8 -0.05 0.06 0.03 0.14 -0.09 -0.08 -0.07 0.05 0.06 19 6 0.02 0.04 0.04 -0.15 0.02 0.02 0.10 -0.03 -0.04 20 1 0.03 0.06 0.08 -0.24 -0.12 -0.11 0.15 0.06 0.04 21 1 0.03 0.00 0.02 -0.21 0.11 0.11 0.14 -0.07 -0.08 22 1 0.03 0.04 0.05 -0.21 0.10 0.09 0.14 -0.09 -0.09 23 6 -0.01 -0.01 -0.04 -0.01 -0.01 0.02 -0.02 -0.02 0.00 24 6 0.01 0.04 -0.03 0.00 0.03 -0.03 -0.01 0.04 -0.03 25 6 0.00 0.01 0.01 0.01 0.04 -0.05 -0.01 0.03 -0.05 26 6 0.01 -0.02 -0.04 -0.02 0.07 -0.02 -0.03 0.02 -0.03 27 6 -0.01 -0.03 -0.13 -0.04 0.05 0.05 -0.02 0.00 0.01 28 1 -0.04 0.06 -0.09 -0.04 -0.07 0.02 -0.03 -0.04 0.00 29 1 0.01 0.02 0.03 -0.01 0.04 -0.04 0.01 0.04 -0.04 30 1 0.06 -0.11 -0.01 -0.05 0.12 -0.04 -0.05 0.01 -0.03 31 1 0.05 -0.04 -0.20 -0.04 0.06 0.05 -0.04 0.03 0.04 32 1 0.01 0.09 -0.02 -0.04 -0.01 -0.06 -0.04 -0.01 -0.06 33 8 0.04 -0.02 -0.10 0.01 0.03 -0.02 -0.03 0.03 -0.02 34 8 0.01 0.08 -0.03 -0.04 0.08 0.04 -0.06 0.15 0.04 35 8 0.02 0.03 0.03 0.02 -0.02 -0.05 -0.02 -0.01 -0.06 36 1 0.02 0.04 0.05 0.00 -0.04 0.00 -0.03 -0.02 -0.02 37 8 -0.07 0.09 -0.01 -0.01 0.06 -0.04 -0.06 0.07 -0.01 38 1 0.15 0.05 0.35 0.30 0.05 0.27 0.17 0.04 0.30 39 6 0.00 0.01 0.11 0.02 -0.05 0.01 0.02 -0.04 0.03 40 8 0.01 0.01 0.12 0.01 -0.07 0.01 0.04 -0.04 0.03 41 8 0.05 -0.04 0.19 0.01 -0.06 0.01 0.05 -0.06 0.05 42 6 0.03 0.02 0.00 -0.02 0.01 0.00 0.00 0.02 -0.01 43 6 0.02 0.03 0.03 -0.01 -0.02 -0.02 0.01 0.00 0.00 44 6 0.02 -0.02 0.03 -0.01 0.00 -0.01 0.01 0.00 0.00 45 6 0.03 -0.02 0.00 -0.01 -0.01 0.01 0.01 -0.02 0.02 46 6 0.04 0.04 -0.03 -0.01 0.01 0.00 0.00 0.02 -0.02 47 1 0.04 0.03 0.03 -0.01 0.01 0.01 0.01 0.02 0.02 48 1 0.06 0.00 0.04 -0.02 -0.01 -0.02 0.01 0.00 -0.01 49 1 0.07 0.00 -0.01 -0.03 -0.04 0.01 0.01 -0.07 0.02 50 1 0.08 0.05 -0.05 0.02 0.01 -0.03 0.06 0.03 -0.07 51 1 0.05 0.05 0.05 -0.02 -0.03 -0.01 0.01 0.00 0.00 52 8 0.01 0.01 0.02 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 53 8 -0.01 0.07 0.03 0.01 -0.05 -0.02 0.02 -0.01 0.00 54 8 -0.06 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 0.00 55 1 -0.07 0.04 -0.04 0.02 -0.02 0.01 0.01 0.00 -0.01 56 8 -0.05 -0.01 -0.04 0.04 -0.02 -0.01 0.03 -0.03 -0.02 57 1 0.08 -0.03 0.00 0.46 -0.11 0.11 0.65 -0.16 0.16 58 6 0.02 -0.01 -0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 59 8 0.02 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 60 8 0.01 -0.01 -0.01 -0.03 0.01 0.02 -0.03 0.00 0.02 61 6 -0.01 -0.01 0.03 0.00 0.01 -0.02 -0.01 0.01 0.01 62 1 0.00 -0.02 0.05 0.02 0.03 -0.04 0.02 0.01 -0.01 63 1 -0.02 -0.02 0.06 0.00 0.03 -0.01 -0.02 0.02 0.04 64 1 -0.05 0.01 0.02 0.01 -0.03 -0.02 -0.03 -0.02 -0.01 65 6 -0.01 -0.02 -0.02 0.02 0.01 0.02 0.02 0.00 0.01 66 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.02 67 6 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.02 68 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.00 -0.01 69 6 0.00 0.02 0.00 0.00 -0.02 0.00 0.02 -0.01 0.00 70 1 -0.01 -0.04 -0.04 0.01 0.03 0.02 0.02 0.01 0.00 71 1 0.00 -0.01 0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.01 72 1 -0.02 0.00 0.04 0.02 0.01 -0.03 0.02 0.02 -0.01 73 1 -0.02 0.02 0.00 0.02 -0.02 0.00 0.02 -0.01 0.01 74 1 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 -0.02 75 8 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 76 8 0.01 0.02 0.00 -0.02 -0.01 0.00 -0.03 -0.01 0.00 77 1 0.01 0.01 -0.02 -0.01 0.00 0.03 -0.02 0.00 0.03 78 8 -0.02 0.02 0.01 0.01 -0.04 0.00 -0.01 -0.04 0.01 79 1 -0.03 0.03 0.04 0.02 -0.05 -0.03 0.00 -0.05 -0.01 80 8 -0.02 0.00 -0.02 0.02 0.02 0.01 0.02 0.03 -0.01 81 1 0.00 -0.01 -0.05 0.00 0.04 0.03 0.01 0.06 0.00 82 6 -0.01 -0.03 -0.04 0.01 0.02 0.03 0.00 0.00 0.01 83 8 0.01 -0.02 -0.02 -0.01 0.02 0.02 0.00 0.00 0.00 84 8 0.02 -0.06 -0.05 -0.02 0.05 0.04 -0.01 0.02 0.01 85 6 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 0.01 86 1 0.01 0.02 0.03 -0.01 0.00 -0.01 0.00 0.01 0.01 87 1 -0.02 0.00 0.01 0.01 0.01 0.00 -0.01 0.01 0.01 88 1 -0.04 0.00 0.02 0.02 0.00 -0.01 -0.01 0.01 0.01 89 6 0.03 -0.09 -0.10 0.03 -0.04 0.07 0.02 -0.06 0.03 90 1 0.02 -0.03 -0.15 0.03 -0.04 0.08 0.03 -0.06 0.05 91 1 0.02 -0.02 -0.26 0.05 -0.07 0.12 0.02 -0.05 0.02 92 1 0.07 -0.30 -0.09 0.03 0.02 0.07 0.00 -0.06 0.03 93 19 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 58 59 60 A A A Frequencies -- 314.2661 317.3999 321.1876 Red. masses -- 1.9345 2.1013 7.7438 Frc consts -- 0.1126 0.1247 0.4707 IR Inten -- 43.1525 37.0117 6.8844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.01 -0.01 0.01 0.01 0.01 0.00 2 6 0.03 0.03 0.02 -0.02 -0.01 0.00 -0.05 -0.04 0.00 3 6 0.02 0.00 0.02 -0.01 0.00 -0.01 -0.02 0.00 -0.02 4 6 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 5 6 0.00 0.01 -0.03 0.01 -0.01 0.01 0.01 0.01 -0.01 6 1 0.04 -0.01 0.02 -0.01 0.01 -0.01 -0.03 0.01 -0.03 7 1 0.03 -0.02 -0.03 -0.01 0.01 0.01 -0.03 0.00 0.01 8 1 0.00 0.02 -0.05 0.01 -0.01 0.02 0.01 0.02 -0.01 9 1 0.04 0.01 0.01 -0.04 0.01 0.00 -0.13 0.01 0.01 10 8 0.01 0.01 0.02 0.01 -0.01 0.00 0.00 -0.03 -0.01 11 8 0.04 0.08 0.00 -0.03 -0.07 0.02 -0.09 -0.22 0.08 12 8 -0.03 0.01 0.01 0.00 0.00 -0.01 -0.02 0.00 -0.01 13 1 -0.09 0.05 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 14 8 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.02 -0.02 -0.01 15 1 0.02 0.01 0.04 0.01 0.00 0.01 0.01 -0.05 -0.03 16 6 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.01 0.02 0.02 17 8 0.02 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.02 0.02 18 8 0.03 -0.03 -0.01 -0.02 0.02 0.02 -0.02 0.04 0.04 19 6 -0.02 0.00 -0.01 0.02 0.00 0.00 0.02 0.02 0.02 20 1 -0.03 -0.02 -0.03 0.04 0.02 0.02 0.03 0.04 0.03 21 1 -0.03 0.02 0.01 0.03 -0.02 -0.02 0.02 0.01 0.01 22 1 -0.03 0.00 -0.01 0.03 -0.02 -0.01 0.02 0.01 0.01 23 6 -0.03 -0.01 -0.01 0.01 0.01 0.01 0.03 0.01 0.03 24 6 -0.03 -0.01 0.01 0.02 0.00 0.01 0.04 -0.01 -0.01 25 6 -0.02 0.00 0.00 0.00 0.00 0.01 0.04 0.01 -0.03 26 6 -0.01 -0.01 -0.01 0.01 0.02 -0.01 0.02 0.07 -0.03 27 6 -0.02 -0.01 0.01 0.01 0.01 0.01 0.02 0.05 0.04 28 1 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.06 -0.06 0.00 29 1 -0.01 0.00 0.01 0.00 0.01 0.02 -0.01 -0.01 -0.04 30 1 0.00 0.03 -0.03 0.03 0.02 -0.02 -0.02 0.05 -0.03 31 1 -0.04 -0.01 0.03 0.02 0.02 0.00 0.04 0.08 0.02 32 1 -0.01 -0.02 0.02 0.03 0.03 0.02 -0.01 0.03 -0.05 33 8 -0.05 -0.02 0.02 0.05 0.00 0.00 0.14 0.00 -0.07 34 8 -0.02 -0.02 -0.02 0.05 -0.08 -0.03 0.03 -0.06 0.02 35 8 -0.02 0.00 0.02 0.00 0.00 0.02 0.11 0.02 0.02 36 1 -0.01 0.02 0.02 0.02 0.03 0.01 0.08 -0.04 0.06 37 8 0.01 -0.04 -0.05 -0.04 0.06 -0.04 -0.07 0.21 0.01 38 1 0.68 -0.06 0.61 0.56 0.03 0.63 -0.14 0.17 0.12 39 6 -0.01 0.01 0.01 0.00 0.00 -0.03 0.02 -0.03 -0.05 40 8 0.01 0.03 0.01 -0.01 -0.02 -0.03 -0.01 -0.08 -0.05 41 8 0.01 0.00 0.03 -0.03 0.02 -0.06 -0.05 0.00 -0.10 42 6 0.00 -0.01 -0.02 0.00 -0.01 0.03 -0.03 0.01 -0.01 43 6 0.01 0.00 -0.01 -0.01 0.02 0.02 -0.04 -0.10 -0.06 44 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.07 45 6 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.05 0.02 -0.03 46 6 -0.02 -0.01 -0.01 0.02 -0.01 0.02 -0.02 -0.01 0.01 47 1 -0.02 0.00 -0.04 0.01 -0.02 0.03 -0.04 0.02 -0.01 48 1 -0.01 0.00 -0.01 0.01 0.00 0.03 -0.08 -0.02 -0.10 49 1 0.00 0.00 -0.01 0.01 0.04 0.00 -0.11 0.00 -0.02 50 1 -0.02 0.00 0.00 -0.01 -0.01 0.05 -0.06 -0.03 0.03 51 1 0.00 0.00 -0.01 0.01 0.02 0.01 -0.13 -0.13 -0.07 52 8 0.02 0.02 -0.01 0.00 -0.02 0.03 -0.01 0.00 -0.04 53 8 0.03 -0.01 -0.01 -0.03 0.04 0.02 0.02 -0.18 -0.09 54 8 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.00 0.01 55 1 0.01 0.00 0.02 -0.02 0.01 -0.04 0.02 -0.05 0.06 56 8 -0.02 0.01 0.01 -0.02 0.02 0.01 0.03 0.01 0.01 57 1 -0.10 0.04 -0.01 -0.31 0.08 -0.08 -0.04 0.03 -0.01 58 6 0.02 -0.01 -0.01 0.00 0.01 0.01 -0.04 0.02 0.02 59 8 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.03 0.02 0.01 60 8 0.02 -0.01 -0.01 0.00 0.01 -0.01 -0.05 0.03 0.05 61 6 -0.02 -0.01 0.04 0.02 0.00 -0.05 0.01 0.02 -0.03 62 1 -0.02 -0.03 0.06 0.01 0.02 -0.07 -0.02 0.03 -0.04 63 1 -0.02 -0.02 0.05 0.03 0.01 -0.08 0.02 0.03 -0.08 64 1 -0.04 0.03 0.03 0.06 -0.03 -0.03 0.07 0.01 -0.01 65 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.04 0.00 -0.02 66 6 0.00 0.01 0.03 -0.01 -0.01 -0.03 0.03 0.04 0.11 67 6 0.01 0.04 0.05 -0.01 -0.04 -0.04 0.03 0.10 0.11 68 6 0.00 0.02 0.03 0.00 -0.02 -0.02 -0.02 0.04 0.04 69 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.01 70 1 0.01 -0.03 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.06 71 1 0.02 0.03 0.03 -0.02 -0.04 -0.03 0.07 0.10 0.06 72 1 -0.01 0.01 0.03 0.00 -0.01 -0.02 -0.02 -0.02 0.01 73 1 0.00 0.02 0.04 -0.01 -0.01 -0.05 0.01 0.01 0.10 74 1 0.00 0.00 0.02 -0.01 -0.01 -0.02 0.02 0.03 0.09 75 8 -0.04 0.01 0.02 0.04 -0.01 -0.02 -0.10 0.05 0.07 76 8 0.03 0.02 0.00 -0.03 -0.01 -0.01 0.12 0.04 0.01 77 1 0.02 -0.02 -0.04 -0.02 0.01 0.03 0.08 0.05 -0.08 78 8 0.00 0.08 0.02 0.00 -0.08 -0.02 0.04 0.24 0.00 79 1 -0.03 0.09 0.06 0.03 -0.08 -0.07 -0.03 0.26 0.12 80 8 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.03 -0.10 0.05 81 1 0.00 -0.05 -0.01 0.00 0.05 0.00 -0.03 -0.16 0.05 82 6 -0.01 -0.03 -0.04 0.01 0.02 0.03 -0.02 -0.03 -0.07 83 8 0.00 -0.03 -0.03 0.00 0.03 0.02 0.01 -0.05 -0.04 84 8 0.02 -0.06 -0.05 -0.01 0.05 0.04 0.03 -0.09 -0.08 85 6 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.04 0.00 86 1 0.01 0.00 0.04 -0.01 0.00 -0.04 0.02 -0.03 0.04 87 1 -0.02 -0.01 0.00 0.02 0.01 0.00 -0.01 -0.04 -0.02 88 1 -0.05 0.00 0.02 0.05 0.00 -0.02 -0.06 -0.02 0.01 89 6 -0.01 0.00 -0.03 0.00 0.02 0.03 0.02 0.01 0.11 90 1 -0.01 -0.01 -0.03 0.00 0.01 0.04 0.03 0.00 0.12 91 1 -0.02 0.02 -0.07 0.01 -0.01 0.09 0.06 -0.07 0.24 92 1 -0.01 -0.04 -0.03 0.00 0.09 0.03 0.01 0.16 0.10 93 19 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 61 62 63 A A A Frequencies -- 328.1859 331.3853 345.8078 Red. masses -- 5.2778 4.8031 5.1064 Frc consts -- 0.3349 0.3108 0.3598 IR Inten -- 3.5380 21.3324 1.5322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.11 0.00 -0.03 0.02 -0.01 -0.02 0.02 2 6 -0.01 0.05 -0.02 -0.01 0.01 0.00 -0.01 0.01 0.02 3 6 0.00 0.10 -0.02 0.00 0.02 -0.01 0.00 0.03 0.00 4 6 0.01 0.13 0.06 0.00 0.03 0.01 0.00 0.03 0.01 5 6 -0.02 -0.06 0.18 -0.01 -0.01 0.04 -0.02 0.00 0.03 6 1 -0.11 0.09 0.03 -0.03 0.02 0.01 -0.02 0.02 0.01 7 1 -0.03 0.16 0.12 -0.01 0.04 0.03 -0.01 0.03 0.02 8 1 -0.01 -0.17 0.33 0.00 -0.03 0.07 -0.02 -0.02 0.06 9 1 -0.04 0.03 -0.05 -0.03 0.01 -0.01 -0.05 0.02 0.01 10 8 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 11 8 0.02 0.09 0.03 -0.01 -0.01 0.03 0.00 -0.03 0.07 12 8 0.13 -0.03 -0.11 0.02 0.00 -0.03 0.00 0.00 -0.03 13 1 0.16 0.00 -0.16 0.02 0.01 -0.04 -0.02 0.03 -0.05 14 8 0.06 0.14 0.12 0.02 0.03 0.02 0.02 0.03 0.01 15 1 -0.03 0.11 -0.05 0.00 0.02 -0.01 0.00 0.01 -0.01 16 6 -0.06 -0.10 -0.03 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 17 8 -0.10 -0.05 -0.15 -0.02 -0.01 -0.03 0.00 -0.01 -0.02 18 8 -0.08 0.00 -0.07 -0.02 0.00 -0.02 0.00 -0.02 -0.03 19 6 0.10 -0.15 -0.12 0.02 -0.04 -0.03 0.00 -0.02 -0.02 20 1 0.18 -0.05 0.01 0.04 -0.01 0.00 0.00 -0.02 -0.01 21 1 0.16 -0.28 -0.22 0.03 -0.06 -0.05 0.00 -0.04 -0.02 22 1 0.16 -0.19 -0.12 0.03 -0.04 -0.03 0.00 -0.02 -0.01 23 6 0.00 0.01 0.02 -0.01 0.00 0.01 -0.02 -0.01 0.00 24 6 0.00 0.02 0.00 -0.01 -0.02 0.01 0.00 -0.09 0.02 25 6 -0.02 0.02 0.00 0.01 -0.01 -0.01 0.05 -0.06 -0.02 26 6 -0.02 0.01 0.03 0.00 0.02 0.00 0.02 0.02 -0.01 27 6 -0.01 0.02 0.05 0.00 0.01 0.03 0.00 0.01 0.05 28 1 -0.01 -0.01 0.03 -0.04 -0.02 -0.01 -0.09 -0.02 -0.03 29 1 0.00 0.03 0.01 0.01 -0.02 -0.02 0.01 -0.10 -0.06 30 1 -0.02 0.07 0.01 -0.01 0.03 -0.01 -0.02 0.04 -0.02 31 1 -0.02 0.02 0.06 -0.01 0.01 0.04 -0.02 -0.01 0.08 32 1 0.00 0.02 0.00 -0.05 -0.02 -0.03 -0.06 -0.08 -0.02 33 8 0.01 0.03 0.01 0.03 -0.01 -0.02 0.04 -0.09 -0.04 34 8 -0.01 0.00 0.00 -0.04 0.03 0.09 -0.03 0.00 0.09 35 8 -0.07 -0.01 -0.04 0.01 0.00 -0.01 0.11 0.03 0.03 36 1 -0.06 0.00 -0.06 0.00 -0.04 -0.02 0.09 0.00 0.07 37 8 0.03 -0.08 -0.02 -0.02 0.03 -0.01 -0.04 0.09 -0.01 38 1 0.21 -0.05 0.05 0.02 0.02 0.05 -0.11 0.06 0.02 39 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 40 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.02 41 8 -0.01 0.02 -0.02 -0.01 0.01 -0.02 -0.03 0.04 -0.05 42 6 -0.02 -0.01 0.01 0.02 0.02 -0.07 -0.01 0.02 -0.11 43 6 0.00 -0.03 -0.02 -0.04 0.03 0.00 -0.01 0.03 0.03 44 6 0.00 0.01 -0.02 -0.03 -0.01 0.02 -0.02 0.06 0.00 45 6 0.00 -0.01 0.00 -0.03 -0.01 0.00 -0.04 0.03 -0.01 46 6 0.00 0.00 0.01 -0.03 -0.03 0.00 -0.07 -0.01 -0.02 47 1 -0.01 0.00 0.03 -0.01 0.00 -0.14 -0.02 0.00 -0.17 48 1 -0.01 0.00 -0.04 -0.04 -0.02 0.02 -0.04 0.03 0.01 49 1 -0.02 -0.02 0.01 -0.04 -0.03 0.00 -0.01 0.03 -0.02 50 1 0.00 -0.01 0.00 -0.04 -0.05 0.00 -0.13 -0.05 -0.01 51 1 -0.03 -0.04 -0.04 0.03 0.07 0.06 -0.06 0.01 -0.01 52 8 -0.01 -0.02 -0.02 0.02 0.09 0.01 -0.05 0.05 -0.04 53 8 0.02 -0.06 0.00 -0.07 0.10 -0.12 0.02 -0.03 0.16 54 8 0.00 0.00 -0.03 0.14 0.02 0.16 -0.04 0.03 -0.10 55 1 0.01 0.00 -0.05 0.10 -0.07 0.41 -0.01 0.04 -0.20 56 8 0.04 -0.01 0.01 0.00 -0.02 0.01 -0.06 0.04 0.00 57 1 0.10 -0.02 0.03 0.08 -0.03 0.03 -0.01 0.05 0.02 58 6 -0.03 0.01 0.02 0.08 -0.04 -0.07 0.07 -0.03 -0.08 59 8 -0.03 0.02 0.03 0.09 -0.07 -0.08 0.11 -0.07 -0.10 60 8 -0.03 0.02 0.03 0.07 -0.04 -0.05 0.04 -0.03 -0.03 61 6 0.01 0.02 -0.05 -0.04 -0.04 0.14 -0.07 -0.05 0.17 62 1 0.00 0.04 -0.08 0.00 -0.12 0.25 -0.01 -0.14 0.27 63 1 0.01 0.03 -0.09 -0.05 -0.07 0.25 -0.09 -0.09 0.34 64 1 0.06 -0.03 -0.03 -0.18 0.12 0.10 -0.28 0.12 0.10 65 6 0.01 0.00 0.00 -0.07 0.01 0.01 0.06 0.00 -0.02 66 6 0.00 0.01 0.02 0.02 -0.04 0.00 -0.02 0.02 -0.02 67 6 0.01 0.02 0.02 -0.02 -0.02 -0.01 0.01 -0.02 -0.01 68 6 0.02 0.01 0.01 -0.11 -0.01 -0.03 0.09 -0.01 0.03 69 6 0.02 -0.02 0.02 -0.13 0.08 -0.09 0.11 -0.06 0.08 70 1 0.03 0.01 -0.02 -0.16 -0.03 0.09 0.12 0.03 -0.07 71 1 0.01 0.02 0.02 0.03 0.02 -0.04 -0.03 -0.06 0.02 72 1 0.01 0.01 0.01 -0.07 -0.09 -0.09 0.05 0.06 0.10 73 1 0.03 -0.01 0.04 -0.17 0.07 -0.14 0.15 -0.07 0.09 74 1 0.01 0.01 0.01 -0.03 -0.02 0.01 0.02 0.02 -0.01 75 8 -0.03 0.01 0.01 0.07 -0.03 0.01 -0.03 0.02 -0.02 76 8 0.00 0.01 0.01 0.08 -0.01 -0.05 -0.07 0.00 0.04 77 1 0.01 0.00 0.01 0.04 0.07 -0.09 -0.04 0.00 0.11 78 8 0.01 0.04 0.01 0.01 0.00 -0.04 -0.01 -0.04 0.02 79 1 0.01 0.05 0.01 -0.06 -0.07 0.04 0.07 0.03 -0.08 80 8 0.01 0.00 -0.01 -0.06 -0.06 0.09 0.04 0.08 -0.09 81 1 0.02 -0.01 -0.01 -0.14 -0.01 0.16 0.11 0.00 -0.15 82 6 0.00 -0.01 -0.01 -0.01 0.02 0.03 0.01 -0.01 -0.02 83 8 0.00 -0.01 -0.01 0.00 0.04 0.05 0.00 -0.03 -0.04 84 8 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.02 85 6 -0.01 0.00 0.01 0.05 -0.01 -0.05 -0.03 0.01 0.04 86 1 0.01 0.00 0.03 -0.02 -0.05 -0.12 0.02 0.05 0.09 87 1 -0.01 -0.01 0.00 0.07 0.00 -0.04 -0.05 0.01 0.04 88 1 -0.04 0.00 0.01 0.15 -0.02 -0.07 -0.10 0.01 0.06 89 6 0.00 -0.01 0.03 0.00 0.00 0.02 -0.01 0.02 0.01 90 1 0.00 -0.01 0.04 0.00 0.00 0.02 -0.01 0.01 0.01 91 1 0.01 -0.01 0.04 0.00 -0.01 0.03 -0.01 0.01 0.03 92 1 -0.01 0.02 0.03 0.00 0.02 0.01 -0.01 0.05 0.01 93 19 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 64 65 66 A A A Frequencies -- 356.7313 359.2248 364.4735 Red. masses -- 3.8542 2.0740 5.6174 Frc consts -- 0.2890 0.1577 0.4397 IR Inten -- 30.3667 48.8978 3.3716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.03 -0.02 0.03 2 6 0.01 -0.03 -0.05 -0.01 0.01 0.01 0.02 0.05 0.05 3 6 0.00 -0.02 -0.04 0.00 0.00 0.01 0.03 0.04 0.03 4 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 0.03 0.01 5 6 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.03 0.00 0.03 6 1 0.00 0.00 -0.07 0.00 0.00 0.02 0.02 0.02 0.06 7 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.02 0.03 0.00 8 1 -0.02 -0.04 -0.01 0.01 0.02 -0.01 -0.03 -0.02 0.05 9 1 0.02 -0.04 -0.05 0.00 0.01 0.02 -0.02 0.06 0.03 10 8 -0.02 -0.01 -0.04 0.01 0.00 0.01 -0.01 0.04 0.04 11 8 0.02 0.00 -0.04 -0.01 0.01 0.00 0.03 0.01 0.09 12 8 0.01 0.02 0.01 0.00 -0.01 0.00 -0.02 0.01 -0.04 13 1 0.06 -0.04 0.04 -0.01 0.00 0.00 -0.09 0.08 -0.09 14 8 -0.03 0.00 0.02 0.01 -0.01 -0.01 0.02 0.04 0.01 15 1 -0.01 0.05 0.04 0.00 -0.03 -0.01 0.01 0.03 -0.01 16 6 0.00 0.01 0.02 0.00 0.00 -0.01 -0.01 -0.03 -0.02 17 8 0.01 0.04 0.03 0.00 -0.02 -0.01 0.00 -0.01 -0.03 18 8 0.00 0.01 0.00 0.00 0.01 0.01 0.01 -0.07 -0.08 19 6 -0.03 0.05 0.05 0.01 -0.02 -0.02 -0.02 -0.03 -0.02 20 1 -0.04 0.02 0.03 0.02 0.00 -0.01 -0.02 -0.04 -0.02 21 1 -0.04 0.06 0.06 0.02 -0.02 -0.02 -0.02 -0.03 -0.02 22 1 -0.04 0.07 0.07 0.02 -0.03 -0.03 -0.02 -0.02 -0.01 23 6 0.03 0.00 0.01 -0.01 0.00 0.00 -0.09 -0.06 -0.02 24 6 0.07 -0.04 0.05 -0.03 0.03 -0.02 0.06 -0.12 0.00 25 6 0.05 -0.06 0.06 -0.03 0.04 -0.02 0.10 -0.10 -0.03 26 6 0.03 -0.09 0.08 -0.02 0.03 -0.03 0.02 -0.01 0.01 27 6 0.07 -0.06 -0.01 -0.03 0.02 -0.01 -0.03 -0.03 0.06 28 1 0.05 0.06 -0.01 0.00 -0.02 0.01 -0.08 -0.09 0.00 29 1 0.19 -0.07 0.00 -0.08 0.05 0.01 0.09 -0.15 -0.10 30 1 0.11 -0.10 0.08 -0.04 0.03 -0.03 -0.02 0.01 0.00 31 1 0.09 -0.10 -0.04 -0.03 0.05 0.00 -0.10 -0.13 0.13 32 1 0.05 -0.05 0.04 -0.02 0.04 -0.02 0.13 -0.20 0.05 33 8 0.05 -0.04 0.02 -0.02 0.04 0.00 -0.14 -0.14 0.05 34 8 0.04 0.08 0.12 -0.02 -0.03 -0.04 0.08 0.06 -0.05 35 8 -0.13 0.03 -0.09 0.01 -0.02 0.02 0.21 0.05 0.04 36 1 -0.09 0.02 -0.23 0.01 -0.01 0.05 0.17 0.00 0.11 37 8 -0.12 -0.07 -0.05 0.05 0.01 0.02 -0.14 0.12 -0.03 38 1 0.14 -0.08 0.24 -0.01 0.02 -0.09 -0.25 0.07 0.06 39 6 -0.02 0.05 -0.01 0.01 -0.02 0.00 -0.03 0.00 -0.03 40 8 -0.01 0.05 -0.02 0.00 -0.02 0.01 -0.02 0.10 -0.04 41 8 -0.04 0.09 -0.06 0.02 -0.04 0.03 0.04 -0.06 0.04 42 6 0.02 0.05 -0.02 0.01 -0.02 0.02 0.04 0.03 0.05 43 6 -0.02 -0.03 -0.02 -0.01 0.00 0.02 0.02 -0.02 0.01 44 6 0.01 0.00 -0.03 -0.02 0.01 0.01 0.04 -0.06 0.02 45 6 0.02 -0.03 0.00 -0.01 0.02 0.00 0.05 0.00 -0.01 46 6 0.04 0.02 0.00 -0.01 -0.01 0.01 0.07 0.07 -0.03 47 1 0.05 0.05 0.01 -0.01 -0.02 -0.01 0.07 0.05 0.13 48 1 0.02 0.02 -0.03 -0.02 0.00 0.02 0.07 -0.03 0.02 49 1 -0.01 -0.05 0.01 -0.02 0.03 0.00 0.08 0.02 -0.01 50 1 0.02 -0.02 -0.03 0.01 0.01 0.03 0.09 0.08 -0.03 51 1 -0.06 -0.04 -0.03 -0.03 -0.01 0.00 0.06 0.00 0.04 52 8 -0.03 -0.01 -0.03 0.02 0.03 0.04 0.03 -0.03 0.02 53 8 -0.02 -0.06 0.00 0.00 -0.02 0.00 0.00 0.02 -0.05 54 8 0.00 0.01 -0.01 0.00 0.00 -0.02 -0.06 -0.05 0.03 55 1 -0.01 0.02 -0.01 0.01 -0.01 -0.06 -0.07 0.01 -0.01 56 8 0.09 -0.03 0.01 0.01 0.01 0.00 -0.03 0.01 -0.03 57 1 0.23 -0.06 0.05 -0.08 0.01 -0.03 0.07 0.01 0.00 58 6 -0.01 0.02 0.00 0.02 -0.01 0.00 -0.02 0.01 0.04 59 8 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.05 0.03 0.05 60 8 -0.05 0.00 0.04 0.03 -0.01 -0.03 -0.02 0.00 0.01 61 6 -0.02 0.00 0.02 0.01 -0.01 0.00 0.02 0.02 -0.06 62 1 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.06 -0.11 63 1 -0.02 0.00 0.05 0.01 -0.01 0.00 0.03 0.04 -0.13 64 1 -0.04 0.01 0.01 0.00 -0.01 0.00 0.10 -0.06 -0.04 65 6 -0.02 0.04 -0.03 -0.01 0.05 -0.05 -0.02 0.01 -0.01 66 6 0.01 -0.01 0.03 -0.01 -0.02 0.04 0.00 -0.02 0.01 67 6 0.01 -0.05 0.00 0.00 -0.09 0.02 -0.01 -0.02 0.00 68 6 -0.02 -0.04 0.02 -0.03 -0.06 0.05 -0.04 -0.01 0.01 69 6 -0.01 -0.03 0.00 -0.01 -0.03 0.00 -0.03 0.02 -0.02 70 1 0.00 0.04 -0.05 0.02 0.06 -0.07 -0.03 0.00 0.00 71 1 0.01 -0.07 -0.01 -0.01 -0.14 0.00 0.00 -0.02 -0.01 72 1 -0.03 -0.06 0.02 -0.06 -0.10 0.07 -0.04 -0.04 -0.01 73 1 0.03 -0.05 -0.03 0.04 -0.06 -0.07 -0.03 0.02 -0.05 74 1 -0.01 0.03 0.08 -0.05 0.03 0.12 -0.02 0.00 0.03 75 8 -0.03 0.05 -0.01 -0.02 0.06 -0.03 0.01 0.00 -0.01 76 8 0.02 -0.01 0.03 0.03 -0.02 0.03 0.02 -0.01 -0.01 77 1 -0.03 0.54 0.25 -0.06 0.78 0.35 -0.02 0.28 0.09 78 8 0.03 0.00 -0.05 0.04 -0.01 -0.08 0.01 0.00 -0.02 79 1 0.06 0.02 -0.08 0.08 0.04 -0.13 -0.02 -0.05 0.02 80 8 -0.02 0.04 0.03 -0.04 0.07 0.04 -0.03 0.00 0.04 81 1 -0.02 0.05 0.03 -0.03 0.15 0.03 -0.05 0.03 0.06 82 6 0.00 0.02 -0.02 0.00 0.02 -0.03 -0.01 0.00 0.00 83 8 0.00 -0.02 -0.01 0.01 -0.03 -0.02 0.00 0.00 0.01 84 8 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.01 85 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 86 1 0.00 0.01 -0.01 0.00 0.02 0.00 -0.01 0.00 -0.03 87 1 -0.01 0.00 0.02 -0.02 0.00 0.04 0.00 0.00 0.00 88 1 0.00 -0.02 0.00 -0.02 -0.03 0.01 0.03 -0.01 -0.01 89 6 -0.03 0.05 -0.03 0.01 -0.02 0.01 -0.06 0.07 -0.12 90 1 -0.03 0.04 -0.04 0.01 -0.01 0.01 -0.06 0.06 -0.13 91 1 -0.04 0.06 -0.03 0.02 -0.02 0.01 -0.08 0.12 -0.21 92 1 -0.01 0.04 -0.03 0.01 -0.02 0.01 -0.07 -0.03 -0.12 93 19 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 67 68 69 A A A Frequencies -- 379.2843 381.2514 385.2694 Red. masses -- 5.3451 5.7678 1.5922 Frc consts -- 0.4530 0.4940 0.1392 IR Inten -- 34.4603 7.2078 37.8204 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.05 0.13 -0.11 0.00 -0.02 0.01 2 6 -0.01 0.00 0.01 -0.08 0.00 0.04 0.02 0.00 -0.01 3 6 -0.01 0.00 0.01 -0.11 0.01 0.09 0.02 0.00 -0.01 4 6 -0.01 0.01 0.01 -0.09 0.04 0.07 0.01 -0.01 -0.01 5 6 0.00 0.01 0.00 -0.01 0.12 0.01 0.00 -0.02 0.00 6 1 -0.01 0.00 0.02 -0.16 0.00 0.12 0.03 0.00 -0.02 7 1 -0.01 0.01 0.01 -0.12 0.05 0.10 0.02 -0.01 -0.02 8 1 0.00 0.02 0.00 0.06 0.27 -0.04 -0.01 -0.04 0.00 9 1 -0.03 0.01 0.01 0.01 -0.03 0.07 0.01 0.00 -0.01 10 8 0.00 0.00 0.01 -0.02 -0.02 0.03 0.01 0.01 0.00 11 8 -0.02 -0.03 0.03 -0.07 0.15 -0.07 0.01 0.00 -0.01 12 8 -0.01 0.00 0.00 0.02 -0.08 0.08 0.00 0.01 -0.01 13 1 0.08 -0.05 -0.02 0.09 -0.11 0.05 -0.06 0.04 0.00 14 8 0.01 -0.01 -0.01 0.06 -0.11 -0.13 -0.01 0.01 0.02 15 1 0.00 -0.03 -0.01 0.02 -0.34 -0.11 0.00 0.05 0.02 16 6 0.01 0.00 0.00 0.07 0.05 -0.05 -0.01 -0.01 0.01 17 8 0.00 -0.01 -0.01 0.00 -0.14 -0.05 0.00 0.02 0.01 18 8 0.00 0.01 0.01 0.01 0.13 0.18 0.00 -0.02 -0.03 19 6 0.01 -0.01 -0.01 0.09 -0.13 -0.13 -0.01 0.02 0.02 20 1 0.01 -0.01 -0.01 0.14 -0.04 -0.09 -0.02 0.01 0.01 21 1 0.01 -0.01 -0.01 0.13 -0.11 -0.16 -0.02 0.01 0.02 22 1 0.01 -0.02 -0.02 0.13 -0.19 -0.21 -0.02 0.03 0.03 23 6 0.03 -0.01 -0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 24 6 0.02 0.04 0.02 0.05 -0.06 0.01 -0.01 0.00 -0.01 25 6 0.01 0.04 0.01 0.03 -0.05 0.01 -0.01 0.00 -0.01 26 6 0.01 0.04 0.02 0.00 0.00 0.03 -0.01 -0.01 -0.01 27 6 0.00 0.02 0.02 -0.05 0.00 -0.01 0.00 -0.01 -0.01 28 1 0.08 -0.08 0.06 -0.09 0.02 -0.04 -0.02 0.03 -0.02 29 1 0.02 0.05 0.02 0.03 -0.09 -0.04 -0.01 0.00 0.00 30 1 0.02 0.05 0.01 0.01 0.03 0.02 -0.02 -0.02 -0.01 31 1 0.00 0.02 0.02 -0.03 -0.05 -0.05 -0.01 0.00 -0.01 32 1 0.03 0.00 0.02 0.06 -0.06 0.02 -0.01 0.01 -0.01 33 8 -0.04 0.06 0.07 0.01 -0.10 -0.03 0.00 0.00 -0.02 34 8 0.03 0.00 0.05 0.05 0.03 0.03 -0.01 0.00 -0.03 35 8 -0.05 -0.04 -0.05 0.03 0.03 0.01 0.01 0.01 0.01 36 1 -0.03 -0.04 -0.13 0.03 0.01 0.00 0.01 0.01 0.03 37 8 0.00 0.02 -0.02 -0.02 -0.03 -0.02 0.00 -0.01 0.01 38 1 0.04 0.03 0.00 0.01 -0.03 -0.02 -0.01 -0.01 0.01 39 6 0.02 -0.03 -0.05 -0.02 0.02 0.02 -0.01 0.01 0.02 40 8 -0.05 0.07 -0.04 0.02 -0.02 0.01 0.02 -0.02 0.02 41 8 0.07 -0.16 0.10 -0.04 0.10 -0.06 -0.01 0.04 -0.02 42 6 0.04 0.03 0.04 0.03 0.03 0.01 0.00 0.00 0.01 43 6 -0.13 -0.04 0.08 -0.01 -0.02 0.01 0.00 0.01 0.02 44 6 -0.08 0.04 0.03 0.01 -0.01 0.01 0.00 0.01 0.01 45 6 -0.02 0.05 -0.01 0.02 0.01 0.00 0.00 0.01 0.01 46 6 0.02 0.01 0.06 0.04 0.03 0.00 -0.01 0.01 0.00 47 1 0.09 -0.01 0.00 0.06 0.03 0.04 0.01 -0.01 0.00 48 1 -0.06 -0.01 0.11 0.02 0.00 0.01 0.00 0.00 0.02 49 1 -0.06 0.08 0.01 0.02 0.01 0.00 0.01 0.01 0.00 50 1 0.01 0.02 0.09 0.03 0.03 -0.01 0.01 0.02 0.00 51 1 -0.21 -0.09 0.01 -0.02 -0.02 0.01 0.00 0.00 0.01 52 8 -0.05 0.04 0.15 -0.01 -0.01 0.02 0.00 0.00 0.02 53 8 -0.09 -0.12 0.04 -0.02 -0.02 0.01 -0.01 0.00 0.02 54 8 -0.06 -0.02 -0.11 -0.04 -0.02 -0.01 -0.01 0.00 -0.01 55 1 -0.01 -0.03 -0.27 -0.03 0.01 -0.07 0.01 -0.01 -0.08 56 8 0.21 0.02 -0.03 0.02 0.01 -0.01 -0.01 0.01 0.00 57 1 -0.16 -0.01 -0.15 0.08 0.00 0.01 0.05 0.00 0.02 58 6 0.05 0.02 -0.04 0.00 0.02 0.00 0.00 0.00 -0.01 59 8 0.06 -0.05 -0.07 0.00 0.00 -0.01 0.01 -0.01 -0.01 60 8 0.01 -0.02 -0.06 -0.02 0.00 0.01 0.00 0.00 -0.01 61 6 0.03 -0.04 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 62 1 0.01 -0.08 0.08 0.00 -0.01 0.01 -0.01 -0.01 0.01 63 1 0.03 -0.06 0.03 0.00 -0.01 -0.01 0.01 -0.01 -0.02 64 1 -0.01 0.06 0.01 0.01 0.01 0.00 0.03 0.02 0.01 65 6 -0.05 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.03 0.04 66 6 0.04 0.03 0.00 0.01 0.00 -0.01 0.02 0.00 -0.02 67 6 0.01 0.07 -0.04 0.00 0.03 -0.02 -0.01 0.07 -0.04 68 6 0.00 0.03 -0.07 -0.01 0.02 -0.03 0.00 0.06 -0.05 69 6 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 70 1 -0.07 -0.01 0.03 -0.02 -0.01 0.01 0.00 -0.01 0.04 71 1 0.05 0.12 -0.05 0.01 0.06 -0.02 0.01 0.15 -0.02 72 1 0.05 0.07 -0.11 0.02 0.04 -0.04 0.05 0.12 -0.07 73 1 0.01 -0.01 0.08 -0.01 0.01 0.03 -0.03 0.05 0.09 74 1 0.09 0.00 -0.04 0.03 -0.01 -0.02 0.06 -0.03 -0.05 75 8 -0.01 0.00 0.02 0.00 -0.01 0.00 -0.03 -0.04 0.01 76 8 0.02 0.03 0.02 0.01 0.00 0.00 0.00 -0.03 -0.02 77 1 0.05 -0.20 -0.06 0.00 0.12 0.06 -0.05 0.58 0.26 78 8 0.01 0.01 0.02 0.01 0.00 0.01 0.01 0.00 0.03 79 1 -0.06 -0.10 0.09 -0.09 -0.12 0.10 -0.29 -0.37 0.35 80 8 0.03 -0.06 -0.02 0.01 -0.02 0.00 0.02 -0.05 -0.02 81 1 -0.01 -0.36 0.01 -0.01 -0.14 0.02 0.00 -0.27 0.01 82 6 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 -0.02 0.03 83 8 0.00 0.02 0.03 0.00 0.01 0.01 -0.01 0.02 0.01 84 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 85 6 0.03 -0.01 -0.02 0.01 0.00 -0.01 0.02 -0.01 -0.02 86 1 -0.01 -0.04 -0.04 -0.01 -0.01 -0.03 -0.02 -0.02 -0.06 87 1 0.04 -0.01 -0.04 0.02 0.00 -0.01 0.03 0.00 -0.01 88 1 0.07 0.00 -0.03 0.03 0.00 -0.02 0.06 -0.01 -0.03 89 6 -0.05 0.07 -0.13 0.01 -0.01 0.04 0.02 -0.03 0.04 90 1 -0.05 0.10 -0.15 0.01 -0.03 0.05 0.02 -0.04 0.05 91 1 -0.03 0.09 -0.21 0.00 -0.02 0.08 0.01 -0.03 0.06 92 1 -0.03 -0.03 -0.13 0.01 0.02 0.04 0.01 0.00 0.04 93 19 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 388.5716 416.4270 418.4809 Red. masses -- 3.7903 1.9548 2.3698 Frc consts -- 0.3372 0.1997 0.2445 IR Inten -- 10.2807 118.9850 112.2038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 2 6 0.03 0.02 -0.01 -0.02 -0.04 -0.03 0.01 0.01 0.01 3 6 0.03 0.00 0.00 0.00 -0.03 -0.06 0.00 0.01 0.02 4 6 0.02 -0.01 -0.02 0.01 -0.02 -0.02 0.00 0.01 0.01 5 6 0.01 -0.03 -0.01 0.01 -0.02 -0.01 0.00 0.01 0.00 6 1 0.06 0.00 -0.01 -0.03 -0.02 -0.08 0.01 0.01 0.02 7 1 0.03 -0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.01 -0.05 0.00 0.00 -0.04 -0.01 0.00 0.01 0.00 9 1 0.05 0.01 -0.01 -0.05 -0.05 -0.06 0.01 0.02 0.02 10 8 0.02 0.02 0.00 -0.03 -0.04 -0.04 0.01 0.01 0.01 11 8 0.03 0.04 -0.04 0.02 0.03 0.04 -0.01 -0.01 -0.01 12 8 0.01 0.01 0.00 -0.02 0.02 -0.02 0.01 -0.01 0.01 13 1 -0.21 0.13 0.02 0.45 -0.25 -0.03 -0.14 0.08 0.01 14 8 -0.02 0.02 0.03 -0.01 0.00 0.02 0.00 0.00 -0.01 15 1 -0.01 0.08 0.02 -0.01 0.04 0.02 0.00 -0.01 -0.01 16 6 -0.02 -0.01 0.01 0.02 0.01 0.01 -0.01 0.00 0.00 17 8 0.00 0.03 0.01 0.01 0.01 0.00 0.00 0.00 0.00 18 8 0.00 -0.04 -0.04 0.00 0.06 0.05 0.00 -0.02 -0.02 19 6 -0.02 0.02 0.02 0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.03 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.04 0.04 0.01 0.01 0.01 0.00 0.00 0.00 23 6 -0.07 0.00 0.00 0.02 0.00 0.02 0.00 0.00 -0.01 24 6 -0.02 0.00 -0.04 0.02 -0.02 -0.01 -0.01 0.01 0.01 25 6 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 0.00 0.00 0.01 26 6 -0.02 -0.06 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 27 6 -0.03 -0.04 -0.04 0.01 0.01 0.05 0.00 0.00 -0.01 28 1 -0.09 0.08 -0.05 0.01 -0.02 0.02 0.00 0.01 -0.01 29 1 0.01 -0.01 -0.01 -0.01 -0.02 -0.03 0.00 0.00 0.01 30 1 -0.03 -0.09 -0.01 -0.05 0.03 0.00 0.02 0.00 0.00 31 1 -0.04 -0.06 -0.03 -0.01 0.04 0.07 0.01 0.00 -0.02 32 1 0.01 0.01 -0.02 0.04 -0.02 0.01 -0.02 0.01 0.00 33 8 -0.04 -0.03 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 34 8 -0.01 0.04 -0.08 0.03 -0.05 -0.08 -0.01 0.01 0.03 35 8 0.05 0.02 0.02 0.00 0.02 -0.01 -0.01 -0.01 0.00 36 1 0.04 0.02 0.06 -0.02 0.05 0.07 0.00 -0.01 -0.03 37 8 -0.04 -0.03 0.01 0.00 -0.02 0.01 0.01 0.01 0.00 38 1 -0.06 -0.04 0.04 0.03 -0.02 0.00 0.01 0.01 0.00 39 6 -0.04 0.02 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 40 8 0.07 -0.06 0.05 -0.02 0.02 0.00 0.00 0.00 0.00 41 8 -0.04 0.14 -0.07 0.00 -0.01 0.00 0.00 0.00 0.00 42 6 0.03 0.01 0.05 -0.01 0.00 0.01 -0.01 0.00 -0.01 43 6 -0.07 -0.02 0.07 -0.01 0.01 0.03 0.01 -0.02 0.00 44 6 -0.05 0.00 0.05 -0.02 0.00 0.03 0.01 0.01 0.00 45 6 -0.01 0.05 0.00 -0.01 0.04 0.03 0.01 0.00 0.00 46 6 0.02 0.05 0.01 -0.02 0.03 -0.01 -0.01 -0.01 0.00 47 1 0.07 0.00 0.06 0.01 -0.01 0.01 0.01 -0.01 -0.02 48 1 -0.04 -0.03 0.10 -0.03 -0.02 0.04 0.00 0.01 -0.01 49 1 0.00 0.05 0.00 0.01 -0.01 0.02 0.01 0.02 0.00 50 1 0.08 0.11 0.03 -0.02 0.04 0.02 -0.02 -0.02 0.00 51 1 -0.10 -0.04 0.05 -0.01 0.00 0.04 0.00 -0.03 -0.01 52 8 0.00 0.03 0.13 -0.02 -0.01 0.02 -0.02 -0.03 -0.01 53 8 -0.03 -0.07 -0.03 0.02 -0.02 -0.03 0.02 -0.03 0.02 54 8 -0.06 -0.04 -0.04 -0.02 -0.01 0.00 -0.01 0.00 -0.01 55 1 0.00 -0.05 -0.22 0.06 -0.07 -0.20 0.01 0.00 -0.09 56 8 0.09 0.04 -0.02 -0.06 0.06 0.04 0.03 0.00 -0.01 57 1 0.17 -0.01 0.00 0.54 -0.01 0.22 -0.15 0.01 -0.07 58 6 0.03 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 59 8 0.02 -0.02 -0.02 0.02 -0.01 -0.01 0.00 0.00 -0.02 60 8 0.04 -0.02 -0.06 0.02 0.00 -0.02 -0.03 0.01 0.02 61 6 0.03 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 62 1 0.03 -0.03 0.00 0.03 -0.01 0.01 -0.01 -0.01 0.02 63 1 0.03 -0.02 -0.01 0.00 0.00 0.04 0.01 0.00 -0.01 64 1 0.02 -0.01 -0.01 -0.03 -0.01 -0.01 0.02 0.03 0.01 65 6 -0.03 0.03 -0.03 0.02 0.00 0.00 0.06 0.04 -0.04 66 6 0.01 0.01 0.02 -0.01 0.00 -0.01 -0.02 0.00 -0.02 67 6 0.01 -0.02 0.01 -0.01 0.00 0.01 -0.04 -0.02 0.01 68 6 -0.03 -0.03 0.00 -0.03 0.00 0.00 -0.08 0.01 0.07 69 6 -0.04 -0.01 -0.03 0.01 0.00 -0.01 0.04 0.02 0.02 70 1 -0.05 0.00 -0.02 0.02 0.00 0.00 0.05 -0.01 -0.05 71 1 0.02 -0.04 -0.02 0.00 0.03 0.01 -0.05 0.01 0.05 72 1 -0.03 -0.06 -0.01 -0.04 0.00 0.01 -0.08 0.03 0.08 73 1 0.02 -0.03 -0.04 0.02 0.00 0.00 0.11 -0.01 -0.02 74 1 -0.01 0.03 0.03 -0.02 0.00 0.00 -0.09 0.03 0.01 75 8 0.03 0.03 0.00 0.03 0.00 -0.01 0.16 0.01 -0.05 76 8 0.02 0.03 0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.04 77 1 0.06 -0.49 -0.23 -0.01 -0.05 -0.04 -0.01 -0.23 -0.16 78 8 0.00 0.00 -0.02 0.02 0.02 0.00 0.06 0.01 -0.03 79 1 0.17 0.20 -0.20 -0.13 -0.15 0.17 -0.39 -0.47 0.46 80 8 -0.02 0.00 0.02 -0.03 -0.02 0.02 -0.09 0.05 0.11 81 1 -0.04 0.08 0.04 -0.04 0.37 0.02 -0.11 -0.24 0.13 82 6 -0.02 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.04 83 8 0.00 0.00 0.01 0.00 -0.01 -0.02 0.01 -0.04 -0.05 84 8 0.00 0.00 0.02 0.00 0.01 0.00 0.01 0.00 0.00 85 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.04 0.02 0.04 86 1 0.00 0.00 0.02 0.01 0.02 0.02 0.03 0.08 0.08 87 1 0.00 0.00 -0.01 -0.02 0.01 0.02 -0.07 0.02 0.06 88 1 -0.01 0.01 0.00 -0.03 0.00 0.02 -0.12 0.00 0.06 89 6 0.05 -0.08 0.12 -0.01 0.02 -0.03 0.00 0.00 0.00 90 1 0.05 -0.12 0.15 -0.02 0.03 -0.04 0.00 0.00 0.01 91 1 0.02 -0.09 0.17 -0.01 0.02 -0.03 0.00 -0.01 0.01 92 1 0.02 0.00 0.12 0.00 0.00 -0.02 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 426.3891 428.9385 441.2773 Red. masses -- 2.1498 1.6884 1.5680 Frc consts -- 0.2303 0.1830 0.1799 IR Inten -- 62.5015 51.9867 59.9942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 2 6 0.03 0.05 0.05 -0.01 -0.02 -0.02 0.01 0.03 0.03 3 6 -0.01 0.04 0.09 0.00 -0.01 -0.03 0.00 0.00 0.04 4 6 -0.02 0.04 0.03 0.00 -0.01 -0.01 0.02 0.03 0.01 5 6 -0.02 0.04 0.02 0.00 -0.01 0.00 0.02 0.02 -0.01 6 1 0.00 0.02 0.13 -0.01 0.00 -0.06 -0.01 -0.05 0.12 7 1 -0.01 0.03 0.02 -0.01 -0.01 0.00 0.04 0.04 -0.01 8 1 0.01 0.09 0.02 -0.01 -0.03 0.00 0.03 0.04 -0.01 9 1 0.06 0.06 0.08 -0.02 -0.03 -0.03 0.01 0.03 0.03 10 8 0.04 0.05 0.06 -0.02 -0.02 -0.03 0.04 0.01 0.04 11 8 -0.04 -0.07 -0.05 0.02 0.03 0.02 -0.01 -0.02 -0.02 12 8 0.00 -0.03 0.02 0.01 0.01 0.00 -0.10 0.00 -0.01 13 1 -0.34 0.19 0.00 -0.01 0.00 0.02 0.82 -0.44 -0.15 14 8 0.03 0.00 -0.04 -0.01 0.00 0.01 0.04 0.01 -0.03 15 1 0.02 -0.08 -0.03 -0.01 0.02 0.01 0.04 -0.03 -0.01 16 6 -0.03 -0.01 -0.02 0.02 0.01 0.01 -0.03 -0.01 -0.01 17 8 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.01 0.01 18 8 -0.01 -0.08 -0.07 0.01 0.04 0.03 -0.01 -0.06 -0.05 19 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 0.01 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 21 1 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 22 1 -0.01 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.01 0.01 23 6 0.05 0.01 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 24 6 0.03 0.00 0.01 -0.02 0.02 -0.01 -0.01 0.00 0.00 25 6 -0.01 0.00 0.01 0.04 0.00 0.01 -0.01 0.00 0.01 26 6 0.01 -0.02 0.00 0.02 0.00 0.02 0.00 -0.01 -0.01 27 6 0.02 0.00 -0.06 0.00 -0.01 0.03 -0.01 -0.01 -0.02 28 1 0.08 0.02 0.00 -0.04 0.00 0.00 -0.01 0.02 -0.02 29 1 0.01 -0.01 0.00 0.05 0.02 0.03 -0.02 -0.01 0.01 30 1 0.03 -0.06 0.01 0.03 0.01 0.01 0.00 -0.02 -0.01 31 1 0.06 0.02 -0.10 -0.01 -0.05 0.05 -0.01 0.00 -0.03 32 1 0.04 0.01 0.02 -0.05 0.00 -0.03 -0.01 0.01 0.00 33 8 0.04 0.00 0.01 -0.03 0.01 -0.01 0.00 -0.01 -0.02 34 8 0.04 -0.02 -0.01 -0.04 0.05 0.03 -0.01 0.03 0.02 35 8 -0.05 0.00 -0.01 0.03 -0.01 0.00 0.00 0.00 0.01 36 1 -0.04 0.04 -0.01 0.04 -0.04 -0.06 0.00 -0.01 -0.01 37 8 0.01 -0.01 0.01 -0.03 0.02 -0.02 0.01 0.00 0.00 38 1 0.01 -0.01 0.00 -0.04 0.01 0.01 0.02 0.00 0.02 39 6 0.01 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.02 0.01 40 8 -0.01 0.01 -0.01 0.02 -0.01 0.00 -0.01 -0.01 0.03 41 8 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.04 0.00 42 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.01 0.00 0.00 43 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 44 6 -0.01 0.00 0.02 0.00 0.01 0.00 0.01 0.00 -0.01 45 6 0.00 0.01 0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 46 6 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 47 1 0.01 0.00 0.00 -0.03 -0.02 0.00 0.00 0.01 0.01 48 1 -0.01 0.00 0.02 0.01 0.01 0.02 0.01 0.00 0.00 49 1 0.01 -0.01 0.01 0.01 0.03 -0.02 0.01 0.01 -0.01 50 1 -0.01 0.01 0.01 0.01 -0.02 -0.02 0.02 0.00 -0.01 51 1 -0.01 0.01 0.03 -0.01 0.01 0.01 0.00 0.00 -0.01 52 8 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.02 -0.01 -0.03 0.01 0.01 -0.01 -0.01 0.00 0.00 54 8 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 55 1 0.05 -0.05 -0.14 0.01 -0.01 -0.01 -0.02 0.02 0.04 56 8 -0.02 0.03 0.02 0.07 -0.03 -0.03 0.02 -0.01 -0.01 57 1 0.27 0.00 0.11 -0.49 0.03 -0.20 -0.16 0.01 -0.07 58 6 0.01 0.00 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.01 59 8 0.01 0.00 0.00 -0.01 0.01 0.03 0.00 0.00 0.01 60 8 0.01 0.00 -0.01 0.03 0.00 -0.01 0.00 0.00 0.00 61 6 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 62 1 0.04 0.00 0.00 0.03 0.02 -0.03 0.00 0.00 -0.01 63 1 -0.02 0.01 0.06 -0.01 0.02 0.02 0.00 0.00 -0.01 64 1 -0.06 -0.02 -0.01 -0.02 -0.05 -0.01 0.00 -0.01 0.00 65 6 0.01 -0.01 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 66 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 67 6 0.01 0.01 0.01 0.01 0.00 0.02 0.00 -0.01 0.00 68 6 0.00 -0.01 -0.02 0.01 -0.02 -0.01 0.00 -0.01 0.00 69 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 70 1 0.00 0.00 0.02 0.01 0.00 0.02 0.00 0.00 0.00 71 1 0.01 0.02 0.01 0.00 0.01 0.03 0.00 -0.01 0.00 72 1 -0.03 -0.03 0.00 -0.02 -0.05 0.01 0.00 -0.01 0.00 73 1 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 74 1 -0.01 -0.01 -0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 75 8 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.00 0.00 76 8 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.01 0.01 77 1 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.03 0.00 78 8 0.02 0.03 -0.01 0.03 0.04 -0.01 0.01 0.00 -0.01 79 1 -0.11 -0.10 0.14 -0.18 -0.18 0.24 -0.04 -0.04 0.05 80 8 0.00 -0.05 -0.03 0.01 -0.04 -0.04 0.00 0.00 -0.01 81 1 0.02 0.71 -0.05 0.03 0.70 -0.07 0.01 0.03 -0.01 82 6 0.01 0.00 0.01 0.02 0.00 0.01 0.00 0.00 0.00 83 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 84 8 -0.01 0.02 0.01 -0.01 0.02 0.01 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 89 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 90 1 -0.01 0.03 -0.02 0.01 -0.03 0.02 0.00 0.00 0.00 91 1 0.00 0.01 -0.02 0.00 -0.01 0.02 0.01 -0.01 0.01 92 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.02 -0.02 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 447.0612 451.8527 465.2141 Red. masses -- 2.3814 5.0969 2.0674 Frc consts -- 0.2804 0.6131 0.2636 IR Inten -- 87.1693 20.2078 58.3301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.05 -0.02 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.03 -0.05 0.00 -0.01 0.02 0.00 3 6 0.00 0.00 -0.01 -0.03 0.01 0.06 0.00 0.01 -0.01 4 6 0.00 -0.01 0.00 -0.02 0.09 0.06 0.00 -0.02 -0.01 5 6 0.00 -0.01 0.00 -0.08 0.09 0.06 0.02 -0.02 -0.01 6 1 0.01 0.00 -0.01 -0.15 0.02 0.07 0.03 0.00 -0.01 7 1 0.00 -0.01 0.00 0.01 0.09 0.04 -0.01 -0.02 0.00 8 1 0.00 -0.01 0.00 -0.06 0.13 0.05 0.02 -0.02 -0.01 9 1 0.00 0.00 0.00 0.07 -0.06 0.01 -0.02 0.02 0.00 10 8 0.00 0.00 0.00 -0.06 0.00 -0.03 0.02 0.00 0.02 11 8 0.00 0.01 0.00 0.09 -0.04 0.03 -0.03 0.01 -0.01 12 8 0.01 0.00 0.00 -0.05 -0.03 0.03 0.02 0.00 -0.01 13 1 -0.07 0.04 0.01 -0.01 -0.03 0.00 0.01 0.01 -0.01 14 8 -0.01 0.00 0.01 0.07 0.01 -0.07 -0.02 -0.01 0.02 15 1 -0.01 0.01 0.00 0.05 -0.13 -0.04 -0.01 0.02 0.01 16 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 -0.03 -0.03 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.08 0.03 0.02 -0.01 -0.01 0.00 24 6 0.02 -0.01 0.00 -0.03 0.09 -0.08 0.03 -0.02 0.01 25 6 -0.01 0.00 -0.01 0.08 0.00 -0.03 -0.01 0.00 0.01 26 6 -0.01 0.01 0.00 0.04 -0.18 0.05 -0.01 0.03 0.00 27 6 -0.01 0.01 0.00 0.14 -0.10 0.03 -0.02 0.01 -0.01 28 1 0.00 -0.01 0.00 0.17 0.08 0.06 -0.03 -0.01 -0.01 29 1 -0.02 -0.01 -0.02 0.28 0.11 0.08 -0.03 -0.02 -0.02 30 1 -0.02 0.01 -0.01 0.03 -0.23 0.06 0.00 0.04 0.00 31 1 -0.01 0.01 0.00 0.13 -0.10 0.04 -0.02 0.01 -0.02 32 1 0.03 -0.01 0.01 -0.07 0.05 -0.11 0.04 -0.01 0.03 33 8 0.00 -0.01 0.00 0.01 0.18 0.04 0.00 -0.03 0.00 34 8 0.02 -0.01 -0.02 -0.07 -0.02 -0.10 0.03 0.01 -0.01 35 8 0.00 0.01 0.00 0.10 0.00 -0.05 -0.02 0.01 0.00 36 1 -0.01 -0.01 0.04 0.08 -0.05 -0.03 -0.02 -0.01 0.00 37 8 0.01 -0.01 0.00 -0.18 -0.05 0.00 0.02 0.01 0.00 38 1 0.01 0.00 -0.01 -0.18 -0.10 0.20 0.03 0.01 -0.03 39 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 42 6 0.01 0.02 0.01 -0.06 -0.06 0.01 0.01 0.01 0.02 43 6 -0.01 0.00 -0.03 -0.03 0.03 0.00 -0.05 0.00 0.00 44 6 0.00 0.00 -0.04 -0.05 0.03 -0.01 -0.02 0.00 -0.03 45 6 -0.01 -0.02 0.00 -0.06 -0.01 -0.01 -0.02 -0.01 -0.02 46 6 0.02 0.00 0.00 -0.05 -0.04 -0.02 0.02 0.02 0.00 47 1 -0.02 0.04 0.02 -0.12 -0.04 -0.01 -0.01 0.03 0.04 48 1 0.00 0.00 -0.04 -0.06 0.00 0.02 0.00 -0.01 0.01 49 1 -0.05 -0.05 0.00 -0.06 -0.05 -0.02 -0.06 -0.04 -0.01 50 1 0.02 0.01 0.01 0.00 0.01 0.00 0.02 0.03 0.01 51 1 -0.02 -0.01 -0.04 -0.04 0.02 -0.02 -0.06 -0.01 -0.03 52 8 0.04 0.05 0.00 0.01 0.05 0.04 0.00 0.04 0.03 53 8 -0.04 0.01 0.04 -0.01 0.00 0.01 -0.05 -0.01 0.03 54 8 0.02 0.01 -0.01 0.04 0.02 -0.03 0.01 -0.01 -0.07 55 1 -0.10 0.10 0.32 -0.07 0.07 0.30 -0.33 0.28 0.77 56 8 -0.05 -0.02 0.01 -0.04 -0.02 0.01 0.00 -0.01 0.01 57 1 0.21 -0.03 0.10 0.08 -0.03 0.05 0.12 -0.01 0.05 58 6 0.01 -0.01 0.02 -0.01 -0.05 0.01 0.01 -0.01 0.02 59 8 -0.02 0.00 0.03 -0.01 0.01 0.04 -0.01 0.00 0.03 60 8 0.03 -0.02 -0.02 0.07 0.00 -0.05 0.04 -0.01 -0.04 61 6 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.00 62 1 -0.02 0.01 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.02 63 1 0.01 0.00 -0.03 0.03 -0.01 -0.04 0.01 0.00 -0.01 64 1 0.03 -0.03 0.01 0.07 -0.04 0.01 0.03 -0.04 0.00 65 6 -0.06 0.02 -0.02 0.03 -0.01 0.00 0.05 -0.03 0.02 66 6 0.00 0.01 0.02 -0.01 0.00 0.00 -0.02 -0.01 -0.01 67 6 0.06 -0.07 0.01 -0.01 0.01 0.00 -0.02 0.03 0.01 68 6 0.05 -0.08 0.01 0.00 0.01 0.01 -0.02 0.02 -0.01 69 6 -0.03 -0.05 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.01 70 1 -0.04 0.02 -0.03 0.02 0.00 0.01 0.01 -0.02 0.06 71 1 0.02 -0.12 0.03 -0.02 0.00 0.01 -0.02 0.06 0.01 72 1 0.03 -0.15 0.01 0.01 0.02 0.01 -0.01 0.03 -0.02 73 1 -0.03 -0.07 -0.05 0.01 -0.01 0.01 -0.03 0.00 0.02 74 1 -0.03 0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.03 -0.03 75 8 -0.09 0.02 0.00 0.01 -0.01 0.00 0.01 -0.04 0.03 76 8 -0.04 0.10 0.08 0.00 -0.01 -0.01 0.00 -0.03 -0.03 77 1 0.02 -0.32 -0.05 -0.01 0.02 0.00 -0.02 0.09 -0.01 78 8 0.09 0.01 -0.10 -0.01 0.00 0.01 -0.01 0.02 0.03 79 1 -0.35 -0.38 0.42 0.00 0.01 0.00 0.03 0.05 -0.02 80 8 0.03 0.04 -0.05 0.00 0.03 0.01 -0.01 0.00 0.01 81 1 0.07 -0.25 -0.08 0.00 -0.31 0.02 -0.02 0.09 0.02 82 6 -0.03 0.02 0.00 0.02 -0.01 -0.01 0.08 -0.01 -0.02 83 8 -0.01 0.03 0.05 0.01 -0.02 -0.04 0.03 -0.05 -0.11 84 8 0.00 -0.01 0.01 0.00 0.02 0.01 0.00 0.07 0.05 85 6 0.03 -0.01 -0.02 -0.01 0.00 0.01 -0.02 0.01 0.03 86 1 -0.02 -0.06 -0.04 0.02 0.03 0.03 0.08 0.10 0.09 87 1 0.05 -0.01 -0.04 -0.02 0.01 0.02 -0.06 0.02 0.06 88 1 0.08 0.01 -0.03 -0.05 0.00 0.02 -0.14 -0.01 0.06 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 470.7794 480.3521 490.1487 Red. masses -- 3.6449 6.3479 3.4624 Frc consts -- 0.4760 0.8630 0.4901 IR Inten -- 42.9963 9.2301 48.1194 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.11 0.11 0.00 0.02 -0.02 2 6 0.00 0.00 0.00 0.04 -0.18 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 -0.14 0.05 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.11 0.14 -0.04 -0.01 0.00 0.02 5 6 0.00 0.00 0.00 -0.03 0.10 0.01 -0.01 0.00 0.01 6 1 0.00 0.00 0.00 -0.19 -0.08 0.01 0.00 0.02 0.00 7 1 0.00 0.00 0.00 0.22 0.15 -0.13 -0.02 0.00 0.02 8 1 0.00 0.00 0.00 -0.07 0.02 0.02 0.00 0.01 0.01 9 1 0.00 0.00 0.00 0.14 -0.16 0.08 -0.01 0.00 -0.01 10 8 0.00 0.00 0.00 -0.11 -0.03 -0.20 0.00 0.00 0.02 11 8 0.00 0.00 0.00 0.11 -0.02 0.04 0.00 -0.03 0.01 12 8 0.00 0.00 0.00 -0.19 -0.05 0.15 0.02 0.00 -0.02 13 1 -0.03 0.01 0.00 -0.45 0.03 0.23 0.02 0.01 -0.03 14 8 0.00 0.00 0.00 0.20 0.15 -0.12 -0.02 -0.02 0.01 15 1 0.00 0.00 0.00 0.18 -0.01 -0.11 -0.02 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 -0.06 0.07 0.00 0.01 -0.01 17 8 0.00 0.00 0.00 -0.01 0.04 -0.03 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.05 -0.01 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.01 0.02 0.05 0.00 -0.01 -0.01 23 6 0.01 0.00 0.00 -0.02 -0.01 -0.03 0.03 0.00 -0.01 24 6 0.00 -0.01 0.01 -0.01 -0.04 0.04 0.00 -0.04 0.03 25 6 0.00 -0.01 0.00 -0.06 -0.01 0.03 0.00 -0.03 0.05 26 6 0.00 0.01 0.00 0.01 0.07 -0.05 0.05 0.04 0.01 27 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.03 0.02 0.00 28 1 0.00 0.00 0.00 -0.03 0.01 -0.05 0.00 0.00 -0.02 29 1 -0.01 -0.01 0.00 -0.14 -0.06 -0.02 0.00 -0.06 0.01 30 1 0.01 0.01 0.00 0.02 0.07 -0.05 0.09 0.06 0.01 31 1 0.00 0.01 0.00 -0.07 0.04 0.06 0.03 -0.02 0.00 32 1 0.00 -0.01 0.01 0.03 -0.01 0.07 0.01 -0.03 0.04 33 8 0.01 -0.01 0.00 -0.03 -0.09 -0.02 0.01 -0.07 -0.01 34 8 -0.01 0.02 0.01 0.01 0.03 0.01 -0.02 0.06 -0.02 35 8 -0.01 0.00 0.00 -0.09 0.00 0.03 -0.08 0.01 0.00 36 1 -0.01 0.00 0.00 -0.07 0.05 0.00 -0.06 0.01 -0.07 37 8 0.01 0.00 0.00 0.10 0.05 0.00 0.05 0.05 -0.02 38 1 0.01 0.01 -0.01 0.07 0.06 -0.07 0.04 0.05 -0.05 39 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 40 8 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 41 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 42 6 -0.02 -0.01 -0.01 0.02 0.02 0.01 -0.07 0.00 -0.02 43 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.04 0.02 0.01 44 6 0.03 0.03 -0.04 0.01 -0.02 0.00 -0.01 -0.01 0.01 45 6 0.01 -0.02 -0.02 0.02 0.01 0.00 -0.01 -0.02 -0.05 46 6 0.00 -0.01 -0.02 0.01 0.03 -0.01 -0.04 0.02 -0.09 47 1 -0.09 0.04 0.01 0.02 0.03 0.02 -0.16 0.09 0.07 48 1 0.05 0.04 -0.03 0.02 -0.02 0.01 -0.01 0.00 0.01 49 1 0.00 -0.04 -0.02 0.02 0.01 0.00 0.03 -0.06 -0.06 50 1 0.00 -0.02 -0.03 0.01 0.02 -0.01 -0.03 0.01 -0.11 51 1 -0.09 -0.06 -0.04 0.00 -0.01 0.01 -0.07 0.02 0.06 52 8 0.02 0.07 -0.02 0.00 0.00 0.00 -0.03 0.10 -0.06 53 8 0.02 -0.10 0.09 -0.01 0.00 0.00 -0.03 0.00 0.03 54 8 0.01 0.03 -0.09 -0.02 -0.02 -0.01 0.00 0.01 0.07 55 1 -0.22 0.25 0.44 -0.09 0.06 0.14 0.30 -0.28 -0.61 56 8 -0.04 -0.01 0.01 0.03 0.01 0.00 0.02 -0.01 0.00 57 1 0.03 0.02 0.03 0.04 0.01 0.00 0.06 0.01 0.02 58 6 0.00 -0.04 0.03 0.01 0.00 0.01 -0.01 -0.11 0.07 59 8 -0.03 0.02 0.07 -0.01 0.00 0.01 -0.07 0.03 0.16 60 8 0.06 -0.02 -0.04 0.00 -0.01 -0.01 0.17 -0.04 -0.11 61 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 62 1 0.02 0.03 -0.05 0.00 0.00 -0.01 0.00 0.05 -0.10 63 1 0.01 0.02 -0.02 0.00 0.00 0.00 0.04 0.00 -0.09 64 1 0.04 -0.08 0.00 0.00 -0.01 0.00 0.15 -0.17 0.03 65 6 -0.04 0.06 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 66 6 0.05 0.02 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 67 6 -0.02 0.03 -0.05 0.00 0.00 0.00 -0.01 0.01 -0.02 68 6 -0.04 0.06 0.02 0.00 0.00 -0.01 -0.01 0.01 -0.01 69 6 0.05 0.02 0.09 -0.01 0.00 -0.01 -0.02 -0.01 0.00 70 1 0.02 -0.01 -0.13 -0.01 0.00 0.01 -0.01 0.01 0.02 71 1 0.02 0.09 -0.07 0.00 0.01 0.00 0.00 0.02 -0.02 72 1 -0.05 0.17 0.06 0.00 0.00 -0.01 0.01 0.03 -0.02 73 1 0.16 0.01 0.12 -0.01 0.00 0.00 -0.01 -0.01 0.02 74 1 0.07 0.05 0.01 0.00 -0.01 0.00 0.02 0.00 0.00 75 8 0.12 0.05 -0.07 -0.01 -0.01 0.01 0.00 0.00 0.01 76 8 0.02 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 77 1 0.03 0.03 0.05 0.00 0.00 0.00 0.01 -0.01 -0.01 78 8 -0.03 -0.05 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 79 1 0.08 0.00 -0.11 0.00 0.00 0.00 0.03 0.00 -0.04 80 8 -0.05 -0.08 0.03 0.00 0.00 0.00 0.00 0.01 0.02 81 1 -0.05 0.48 0.02 0.00 0.02 0.00 -0.01 -0.27 0.03 82 6 -0.13 0.02 0.01 0.01 0.00 0.00 0.03 0.00 -0.01 83 8 -0.04 0.07 0.15 0.01 -0.01 -0.02 0.01 -0.02 -0.04 84 8 0.00 -0.12 -0.08 0.00 0.01 0.01 0.01 0.02 0.02 85 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 86 1 -0.11 -0.12 -0.12 0.01 0.01 0.01 0.03 0.03 0.03 87 1 0.07 -0.01 -0.06 -0.01 0.00 0.01 -0.02 0.00 0.02 88 1 0.20 0.02 -0.07 -0.02 0.00 0.01 -0.05 -0.01 0.02 89 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 90 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.02 -0.01 91 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 92 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 82 83 84 A A A Frequencies -- 496.4861 506.0188 508.4540 Red. masses -- 5.5301 5.1313 4.6826 Frc consts -- 0.8032 0.7741 0.7133 IR Inten -- 27.1916 10.7291 3.8874 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.02 0.07 -0.07 -0.05 0.07 -0.06 2 6 0.00 0.00 0.00 0.04 -0.02 -0.02 0.04 -0.03 -0.02 3 6 0.00 -0.01 0.00 0.01 0.04 0.00 0.03 0.04 -0.01 4 6 0.01 0.00 -0.01 -0.02 0.00 0.07 -0.01 0.00 0.06 5 6 0.01 0.00 -0.01 -0.05 0.01 0.05 -0.08 0.01 0.06 6 1 0.00 -0.01 0.01 -0.04 0.05 -0.01 -0.02 0.06 -0.03 7 1 0.01 0.00 -0.01 -0.02 0.01 0.07 0.00 0.00 0.05 8 1 0.01 0.00 0.00 -0.04 0.05 0.04 -0.09 0.02 0.04 9 1 0.00 0.00 0.01 0.01 -0.04 -0.06 0.01 -0.05 -0.06 10 8 0.01 0.00 0.00 -0.02 -0.02 0.02 -0.06 -0.02 0.02 11 8 -0.01 0.01 -0.01 0.07 -0.05 0.03 0.08 -0.09 0.06 12 8 -0.01 0.00 0.01 0.02 0.02 -0.04 0.04 0.02 -0.05 13 1 0.01 -0.01 0.01 0.13 -0.01 -0.08 0.00 0.07 -0.08 14 8 0.01 0.01 0.00 -0.03 -0.03 0.01 -0.04 -0.02 0.01 15 1 0.01 0.00 -0.01 -0.03 -0.03 0.01 -0.03 0.00 0.02 16 6 0.00 -0.01 0.00 -0.01 0.04 -0.04 0.01 0.04 -0.04 17 8 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 -0.03 0.01 18 8 0.00 0.00 -0.01 0.00 -0.02 0.01 0.01 0.00 0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 20 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 21 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 22 1 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.02 -0.04 23 6 -0.05 -0.01 -0.01 -0.04 -0.01 -0.05 0.14 0.03 0.00 24 6 0.02 0.00 0.01 -0.02 -0.02 0.03 -0.08 -0.07 0.01 25 6 0.03 0.01 0.03 0.04 -0.02 0.11 -0.11 -0.07 -0.05 26 6 0.05 0.03 0.02 0.17 0.06 0.03 -0.10 -0.03 -0.10 27 6 -0.01 -0.01 0.00 0.07 -0.03 0.00 0.05 0.05 -0.02 28 1 -0.05 0.00 -0.02 -0.06 0.03 -0.08 0.14 0.02 0.01 29 1 0.04 0.00 0.03 0.09 -0.03 0.09 -0.19 -0.11 -0.08 30 1 0.09 0.04 0.02 0.27 0.09 0.03 -0.18 -0.07 -0.09 31 1 -0.01 -0.09 0.00 0.02 -0.20 0.05 0.03 0.23 0.03 32 1 0.03 -0.01 0.02 0.01 0.01 0.05 -0.08 -0.06 0.01 33 8 -0.04 -0.02 -0.01 -0.08 -0.08 -0.03 0.06 -0.05 0.02 34 8 0.01 0.02 0.01 -0.03 0.01 -0.07 -0.10 0.12 0.02 35 8 -0.02 0.00 0.00 -0.15 0.00 -0.01 0.00 0.02 0.06 36 1 -0.02 -0.02 -0.02 -0.08 0.09 -0.16 0.00 0.09 0.11 37 8 0.02 0.04 -0.03 0.09 0.14 -0.07 0.03 -0.05 0.05 38 1 -0.03 0.04 -0.04 -0.03 0.13 -0.10 0.09 -0.05 0.07 39 6 -0.02 -0.01 0.01 -0.02 0.00 0.01 0.07 0.03 -0.01 40 8 0.01 0.00 0.00 0.01 -0.01 0.01 -0.04 0.00 0.00 41 8 0.01 0.00 0.00 0.01 0.02 0.00 -0.04 0.00 -0.01 42 6 -0.01 -0.10 0.03 -0.06 -0.09 0.02 -0.02 -0.03 0.00 43 6 -0.02 0.06 0.03 -0.01 0.03 0.05 0.05 0.02 0.04 44 6 0.05 0.15 0.00 -0.03 0.03 0.05 0.08 -0.02 0.07 45 6 0.06 -0.11 -0.04 -0.01 0.01 0.00 0.09 0.04 0.00 46 6 0.07 -0.10 -0.03 -0.03 -0.01 -0.04 0.00 0.04 -0.05 47 1 0.03 -0.12 0.04 0.00 -0.12 0.03 0.01 -0.03 0.04 48 1 0.19 0.22 0.08 -0.01 0.00 0.12 0.11 -0.02 0.10 49 1 0.06 -0.17 -0.04 0.04 -0.02 -0.02 0.19 0.08 -0.02 50 1 0.13 -0.07 -0.05 0.02 0.04 -0.02 0.05 0.06 -0.07 51 1 -0.06 0.01 -0.10 0.02 0.04 0.02 0.07 0.03 0.06 52 8 0.01 -0.03 0.16 -0.03 -0.07 0.11 -0.01 -0.04 0.01 53 8 0.01 -0.04 0.01 0.07 0.00 -0.12 0.05 0.01 -0.05 54 8 0.11 0.19 -0.08 0.01 -0.01 -0.05 -0.05 -0.06 -0.04 55 1 0.24 0.02 -0.32 -0.15 0.14 0.35 -0.25 0.23 0.29 56 8 -0.20 -0.11 0.02 0.00 0.02 0.02 0.05 0.06 -0.02 57 1 -0.01 -0.03 0.10 0.13 0.01 0.06 -0.18 0.10 -0.09 58 6 -0.07 -0.02 -0.05 -0.06 -0.02 -0.05 -0.03 -0.02 -0.02 59 8 0.03 0.00 -0.04 0.05 0.00 -0.05 0.01 0.00 -0.01 60 8 -0.03 0.05 0.05 -0.02 0.05 0.02 0.00 0.01 0.01 61 6 0.01 0.02 -0.02 0.01 0.00 -0.01 0.01 0.01 0.00 62 1 0.02 0.00 0.01 0.01 -0.03 0.03 0.01 0.00 0.01 63 1 0.01 0.01 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 64 1 0.00 0.04 -0.02 -0.02 0.05 -0.01 0.00 0.02 0.00 65 6 -0.02 0.01 0.02 0.02 -0.01 -0.01 0.00 0.01 0.02 66 6 0.07 0.02 0.02 -0.05 -0.01 0.00 0.04 0.00 0.02 67 6 -0.01 0.03 -0.11 0.01 -0.04 0.09 0.01 0.00 -0.07 68 6 -0.10 0.03 -0.07 0.06 -0.04 0.04 -0.05 0.01 -0.04 69 6 -0.04 -0.04 0.02 0.04 0.02 -0.04 -0.01 -0.01 0.01 70 1 0.00 0.06 0.02 0.02 -0.03 -0.02 0.02 0.06 0.01 71 1 0.10 0.13 -0.19 -0.06 -0.11 0.14 0.07 0.04 -0.13 72 1 -0.05 0.13 -0.08 0.03 -0.14 0.03 -0.03 0.06 -0.04 73 1 -0.03 -0.04 0.05 0.02 0.01 -0.09 -0.05 0.00 0.00 74 1 0.12 0.00 0.02 -0.09 0.00 0.01 0.07 -0.01 0.02 75 8 -0.10 0.03 0.03 0.04 -0.01 -0.02 -0.11 0.02 0.02 76 8 0.07 0.05 0.06 -0.05 -0.02 -0.03 0.05 0.04 0.05 77 1 0.10 -0.21 -0.05 -0.06 0.10 0.02 0.07 -0.15 -0.02 78 8 0.03 -0.08 -0.05 -0.01 0.06 0.02 0.02 -0.06 -0.05 79 1 0.07 -0.11 -0.13 -0.05 0.08 0.10 0.02 -0.11 -0.06 80 8 -0.05 -0.05 0.06 0.04 0.06 -0.04 -0.03 -0.02 0.04 81 1 -0.14 0.07 0.15 0.07 -0.21 -0.07 -0.09 -0.02 0.10 82 6 0.04 0.01 -0.02 -0.04 -0.02 0.02 0.02 0.00 0.00 83 8 0.02 -0.05 -0.07 -0.03 0.05 0.07 0.00 -0.02 -0.03 84 8 0.02 0.03 0.01 -0.02 -0.03 -0.03 0.01 0.01 -0.01 85 6 -0.02 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 86 1 0.05 0.04 0.06 -0.06 -0.06 -0.06 0.01 0.00 0.02 87 1 -0.04 -0.01 0.02 0.04 0.00 -0.03 -0.02 -0.01 0.00 88 1 -0.11 -0.02 0.03 0.10 0.02 -0.03 -0.04 -0.01 0.01 89 6 0.00 -0.01 0.01 0.01 -0.02 0.02 -0.01 0.02 -0.01 90 1 0.00 -0.02 0.01 0.01 -0.03 0.03 -0.01 0.05 -0.04 91 1 0.00 0.00 0.01 0.01 -0.02 0.02 0.01 0.01 -0.01 92 1 0.00 0.00 0.01 0.00 -0.01 0.02 0.01 0.01 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 514.5198 523.0841 536.8431 Red. masses -- 5.0403 5.6036 5.8625 Frc consts -- 0.7862 0.9034 0.9955 IR Inten -- 6.8768 21.5339 14.3856 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.04 -0.05 0.12 -0.12 0.21 0.07 -0.19 2 6 -0.02 0.01 0.01 0.09 -0.07 -0.04 -0.04 -0.15 -0.07 3 6 0.00 -0.01 0.00 0.05 0.04 -0.01 -0.12 0.00 -0.05 4 6 0.00 -0.01 -0.03 0.02 0.01 0.11 -0.03 0.07 0.11 5 6 0.01 -0.01 -0.03 -0.10 0.02 0.11 0.18 -0.01 0.07 6 1 0.03 -0.02 0.00 -0.07 0.08 -0.04 -0.30 0.08 -0.12 7 1 0.00 -0.02 -0.04 0.06 0.04 0.09 -0.10 0.19 0.23 8 1 0.00 -0.03 -0.02 -0.11 0.02 0.08 0.31 0.11 0.18 9 1 -0.01 0.03 0.03 0.06 -0.12 -0.11 -0.03 -0.16 -0.08 10 8 0.00 0.01 -0.01 -0.08 -0.05 0.01 0.14 -0.14 -0.08 11 8 -0.04 -0.01 0.00 0.15 -0.08 0.06 0.05 0.11 0.04 12 8 0.00 -0.01 0.02 0.02 0.04 -0.07 0.04 -0.02 0.03 13 1 -0.11 0.04 0.04 0.10 0.03 -0.12 -0.19 0.05 0.10 14 8 0.01 0.01 0.00 -0.04 -0.01 0.01 0.03 0.00 -0.04 15 1 0.01 0.02 0.00 -0.03 0.01 0.01 -0.01 -0.14 -0.05 16 6 0.01 -0.02 0.02 0.00 0.07 -0.08 -0.13 0.04 -0.09 17 8 0.01 0.00 -0.01 0.00 -0.03 0.03 -0.11 0.04 0.10 18 8 0.01 0.02 0.00 0.00 -0.02 0.04 -0.10 -0.15 -0.08 19 6 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.11 0.10 20 1 0.00 -0.02 0.00 0.00 0.02 -0.02 0.00 0.16 0.11 21 1 0.00 -0.02 -0.01 0.00 0.04 0.01 -0.01 0.12 0.09 22 1 0.00 0.00 0.01 0.00 -0.02 -0.05 -0.01 0.07 0.04 23 6 0.11 0.02 0.03 -0.01 -0.01 -0.04 -0.02 -0.01 0.03 24 6 0.01 -0.06 0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 25 6 -0.07 -0.04 -0.05 -0.07 0.00 -0.02 -0.02 0.01 -0.03 26 6 -0.13 -0.01 -0.04 -0.03 -0.02 -0.09 -0.06 0.04 0.01 27 6 -0.02 0.07 -0.01 0.01 -0.02 -0.04 -0.03 0.03 0.09 28 1 0.10 -0.03 0.05 0.01 0.04 -0.05 -0.05 -0.05 0.04 29 1 -0.14 -0.09 -0.10 -0.13 -0.02 -0.03 -0.06 -0.01 -0.04 30 1 -0.20 -0.02 -0.04 -0.05 -0.06 -0.08 -0.11 0.10 -0.01 31 1 0.02 0.23 -0.04 -0.07 0.03 0.07 -0.06 0.07 0.13 32 1 0.03 -0.08 0.02 0.04 0.03 0.04 0.01 -0.03 0.00 33 8 0.09 -0.04 0.03 -0.06 -0.02 -0.01 0.02 0.00 0.01 34 8 -0.02 0.14 0.02 0.03 -0.02 -0.03 0.00 0.02 0.03 35 8 0.06 0.03 0.05 -0.03 0.01 0.03 0.04 0.00 0.01 36 1 0.00 -0.11 0.12 -0.05 -0.05 0.06 0.02 -0.02 0.05 37 8 -0.02 -0.10 0.05 0.05 0.02 0.02 -0.01 -0.03 0.01 38 1 0.11 -0.07 0.06 -0.01 0.01 0.02 0.05 -0.01 -0.02 39 6 0.07 0.02 -0.02 -0.01 0.00 0.01 -0.01 -0.01 0.00 40 8 -0.04 0.01 -0.01 0.01 0.00 0.02 0.00 0.01 -0.01 41 8 -0.03 -0.01 -0.01 0.00 0.02 0.00 0.01 -0.02 0.00 42 6 0.00 -0.06 0.03 0.15 0.09 0.03 -0.01 -0.01 0.00 43 6 -0.08 0.01 0.03 -0.01 -0.07 -0.08 0.00 0.01 0.01 44 6 -0.03 0.07 -0.02 -0.04 0.00 -0.11 0.01 0.00 0.01 45 6 -0.01 -0.07 -0.11 -0.06 -0.06 -0.01 0.01 0.00 -0.01 46 6 0.06 0.00 -0.09 0.06 0.01 0.06 0.00 0.00 -0.01 47 1 0.05 -0.05 0.11 0.15 0.06 -0.05 -0.01 0.00 0.02 48 1 0.07 0.10 0.06 -0.06 0.04 -0.18 0.03 0.01 0.03 49 1 -0.02 -0.15 -0.12 -0.20 -0.08 0.02 0.03 0.00 -0.02 50 1 0.15 0.06 -0.08 0.08 0.03 0.06 0.00 -0.01 -0.01 51 1 -0.09 -0.01 -0.04 -0.03 -0.09 -0.12 -0.01 0.01 0.01 52 8 0.00 0.00 0.15 0.11 0.05 0.00 -0.01 0.00 0.00 53 8 -0.02 -0.03 -0.05 -0.12 -0.01 0.13 0.01 0.00 -0.01 54 8 0.06 0.09 -0.03 0.04 0.06 0.04 0.00 0.00 -0.01 55 1 0.17 -0.08 -0.19 0.23 -0.20 -0.30 -0.02 0.02 0.01 56 8 -0.05 -0.08 -0.01 -0.02 -0.10 -0.01 0.00 0.01 0.00 57 1 -0.10 0.03 -0.01 0.02 -0.11 0.01 -0.03 0.03 -0.01 58 6 -0.05 -0.04 -0.02 0.09 0.10 0.03 -0.01 -0.02 0.00 59 8 0.01 0.01 0.00 -0.02 -0.01 -0.03 0.00 0.00 0.01 60 8 0.01 0.03 0.01 -0.07 -0.04 0.06 0.01 0.00 -0.01 61 6 0.01 0.00 -0.01 -0.03 0.02 -0.01 0.00 0.00 0.00 62 1 0.01 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 63 1 0.01 0.00 -0.02 -0.03 0.02 0.00 0.00 0.00 0.00 64 1 0.02 -0.01 -0.01 -0.05 0.03 -0.02 0.01 -0.01 0.00 65 6 0.01 -0.02 -0.02 -0.03 -0.01 -0.02 0.00 0.00 0.00 66 6 -0.07 -0.01 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 67 6 0.00 -0.01 0.12 -0.01 0.02 0.01 0.00 0.00 0.00 68 6 0.08 -0.04 0.03 0.01 0.01 0.01 0.00 0.00 0.00 69 6 0.01 0.01 -0.05 -0.03 -0.01 0.01 0.00 0.00 -0.01 70 1 -0.03 -0.08 0.00 -0.06 -0.06 0.00 0.00 0.00 0.00 71 1 -0.10 -0.09 0.20 -0.02 0.03 0.03 0.00 0.00 0.00 72 1 0.05 -0.17 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 73 1 0.03 0.00 -0.07 0.01 0.00 0.06 0.00 0.00 -0.01 74 1 -0.12 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 75 8 0.12 -0.03 -0.01 0.07 -0.02 0.00 0.00 0.00 0.00 76 8 -0.06 -0.05 -0.07 -0.02 -0.02 -0.03 0.00 0.00 0.00 77 1 -0.10 0.19 0.01 -0.03 0.08 0.01 0.00 0.00 0.00 78 8 -0.02 0.10 0.06 -0.01 0.03 0.03 0.00 0.00 0.00 79 1 -0.04 0.16 0.11 0.01 0.04 0.01 0.00 0.00 0.00 80 8 0.05 0.05 -0.06 0.00 -0.02 -0.02 0.00 0.00 0.00 81 1 0.10 -0.12 -0.11 0.04 0.29 -0.06 0.00 -0.03 0.00 82 6 -0.03 -0.01 0.01 0.01 0.02 -0.02 0.00 0.00 0.00 83 8 -0.01 0.03 0.05 0.02 -0.01 -0.02 0.00 0.00 0.00 84 8 -0.03 -0.01 0.01 0.00 0.02 0.04 0.00 0.00 0.00 85 6 0.02 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 86 1 -0.03 -0.02 -0.04 0.03 0.03 0.01 0.00 0.00 0.00 87 1 0.03 0.01 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 88 1 0.08 0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 89 6 -0.02 0.03 -0.03 0.01 -0.02 0.02 -0.01 0.01 -0.01 90 1 -0.02 0.06 -0.05 0.01 -0.02 0.01 -0.01 0.01 -0.01 91 1 0.00 0.02 -0.03 0.00 -0.01 0.01 -0.01 0.01 -0.01 92 1 0.01 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.01 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 559.1692 571.8733 579.7835 Red. masses -- 5.7644 6.1120 5.3898 Frc consts -- 1.0619 1.1777 1.0675 IR Inten -- 5.3360 35.2545 12.7733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.05 0.01 -0.03 0.03 -0.04 0.17 -0.12 2 6 0.04 -0.03 0.00 0.00 0.01 0.00 -0.04 -0.04 0.02 3 6 0.07 -0.01 0.01 -0.02 0.01 0.00 0.10 -0.06 0.01 4 6 0.08 -0.01 0.03 -0.04 0.00 0.00 0.20 -0.02 -0.02 5 6 -0.05 -0.03 0.05 0.01 0.03 -0.02 -0.02 -0.17 0.10 6 1 0.03 0.00 0.00 -0.02 0.01 0.00 0.12 -0.07 0.00 7 1 0.14 0.02 -0.01 -0.07 -0.02 0.01 0.31 0.08 -0.06 8 1 -0.11 -0.11 0.03 0.04 0.07 -0.02 -0.17 -0.42 0.12 9 1 0.03 -0.06 -0.04 0.00 0.03 0.01 -0.05 -0.08 -0.02 10 8 -0.06 -0.02 0.02 0.02 0.01 -0.01 -0.09 -0.04 0.07 11 8 0.03 -0.01 -0.02 0.01 0.01 0.01 -0.09 0.02 -0.08 12 8 -0.02 0.02 -0.02 0.01 0.00 0.00 -0.06 0.01 0.02 13 1 0.04 0.00 -0.05 0.03 -0.02 0.01 -0.08 0.02 0.01 14 8 0.00 0.03 0.01 -0.01 -0.02 0.00 0.06 0.13 0.01 15 1 0.01 0.10 -0.01 -0.01 -0.06 0.01 0.06 0.29 -0.06 16 6 0.01 0.04 -0.04 0.00 -0.02 0.02 0.00 0.10 -0.09 17 8 0.01 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.04 0.03 18 8 0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.03 0.03 19 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 20 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 0.01 -0.03 21 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 22 1 0.00 -0.02 -0.03 0.00 0.01 0.01 0.00 -0.04 -0.06 23 6 -0.08 -0.02 -0.01 -0.01 0.01 0.00 -0.04 -0.01 0.02 24 6 0.03 0.06 0.01 -0.05 0.00 0.00 0.06 0.02 0.02 25 6 -0.01 0.07 -0.04 0.01 0.00 0.01 0.03 0.05 0.00 26 6 -0.05 -0.02 -0.06 0.04 -0.01 0.01 -0.02 0.02 0.03 27 6 -0.07 -0.04 -0.05 0.03 -0.01 0.02 -0.07 0.00 -0.04 28 1 -0.06 0.01 -0.01 0.00 0.01 0.00 -0.05 -0.02 0.02 29 1 -0.06 0.08 -0.01 0.05 0.01 0.02 0.03 0.04 0.00 30 1 -0.06 -0.07 -0.04 0.04 0.00 0.01 0.01 0.00 0.04 31 1 -0.10 0.00 -0.02 0.02 -0.05 0.02 -0.01 -0.01 -0.11 32 1 0.01 0.06 -0.01 -0.10 -0.01 -0.04 0.04 0.00 0.01 33 8 -0.02 0.06 -0.01 0.00 0.02 0.00 0.03 0.02 0.00 34 8 0.07 -0.08 0.15 -0.07 -0.01 0.07 0.05 0.00 0.07 35 8 0.03 -0.03 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 -0.02 36 1 0.05 0.13 0.08 0.01 0.15 0.01 -0.01 -0.10 -0.02 37 8 -0.02 -0.01 0.02 0.01 0.02 -0.01 -0.02 -0.02 0.00 38 1 -0.05 -0.02 0.01 -0.03 0.01 -0.01 0.01 -0.01 -0.02 39 6 -0.06 -0.02 0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 40 8 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 41 8 0.02 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 42 6 -0.06 0.09 -0.01 -0.02 -0.15 -0.06 -0.03 -0.11 -0.03 43 6 -0.05 0.03 0.03 0.07 -0.10 -0.01 0.00 -0.02 0.00 44 6 0.18 0.05 0.07 0.13 -0.05 -0.02 -0.05 -0.04 -0.04 45 6 0.19 -0.01 0.10 0.12 0.06 -0.09 -0.04 0.03 -0.12 46 6 0.05 -0.04 0.07 0.01 -0.10 -0.03 0.01 -0.04 -0.05 47 1 -0.06 0.11 0.03 -0.14 -0.10 -0.09 -0.08 -0.06 0.02 48 1 0.30 0.12 0.13 0.15 -0.01 -0.05 -0.06 -0.06 -0.04 49 1 0.25 0.07 0.10 0.19 0.08 -0.11 -0.05 -0.01 -0.13 50 1 -0.07 -0.20 -0.04 -0.01 -0.06 0.04 -0.04 0.00 0.04 51 1 -0.15 0.00 0.07 0.06 -0.10 0.00 0.05 0.00 0.01 52 8 -0.17 -0.02 -0.10 0.16 0.08 0.03 0.06 0.03 0.05 53 8 0.01 -0.09 -0.08 -0.08 -0.04 0.08 -0.02 0.04 0.02 54 8 0.00 0.06 -0.06 -0.07 -0.05 0.01 -0.02 -0.05 0.04 55 1 -0.06 0.23 -0.08 -0.07 0.10 -0.17 0.00 -0.08 0.00 56 8 -0.09 0.01 0.00 -0.02 0.19 0.04 0.02 0.09 0.03 57 1 -0.04 0.00 0.01 0.20 0.29 0.12 0.13 0.18 0.07 58 6 -0.01 0.01 0.04 -0.06 -0.10 -0.06 -0.08 -0.10 -0.05 59 8 -0.01 -0.01 0.06 0.01 0.03 -0.03 0.01 0.02 -0.01 60 8 0.05 0.00 -0.11 0.00 0.01 0.11 0.02 0.03 0.06 61 6 0.04 -0.07 0.04 -0.04 0.07 -0.04 -0.01 0.04 -0.02 62 1 0.03 -0.04 0.01 -0.03 0.06 -0.02 -0.01 0.03 -0.02 63 1 0.04 -0.05 0.03 -0.03 0.07 -0.04 -0.01 0.04 -0.02 64 1 0.05 -0.09 0.04 -0.03 0.07 -0.04 0.00 0.03 -0.02 65 6 -0.04 -0.02 -0.04 -0.12 -0.05 -0.12 0.03 0.02 0.05 66 6 -0.04 -0.01 0.02 -0.03 -0.05 0.01 0.01 0.02 -0.01 67 6 -0.02 0.00 0.05 -0.03 0.02 0.02 0.01 -0.01 -0.01 68 6 0.01 -0.04 -0.05 -0.01 0.00 -0.04 0.01 0.00 0.02 69 6 -0.04 -0.03 -0.08 -0.07 -0.03 -0.03 0.01 0.02 0.02 70 1 -0.07 -0.12 -0.04 -0.15 -0.28 -0.17 0.02 0.10 0.08 71 1 -0.04 0.00 0.08 -0.03 0.05 0.03 0.01 -0.03 -0.01 72 1 0.02 -0.12 -0.09 0.02 -0.02 -0.07 0.00 0.01 0.03 73 1 -0.02 -0.03 -0.07 -0.04 -0.01 0.04 0.01 0.02 0.00 74 1 -0.07 -0.01 0.01 -0.05 -0.07 -0.04 0.02 0.02 0.01 75 8 0.04 -0.02 0.04 0.03 -0.07 0.06 -0.01 0.02 -0.02 76 8 -0.01 -0.02 -0.04 0.00 -0.01 -0.03 0.00 0.00 0.01 77 1 -0.05 0.08 -0.05 -0.04 0.07 -0.07 0.01 -0.02 0.02 78 8 0.00 0.06 0.02 0.00 0.04 0.02 0.00 -0.02 -0.01 79 1 -0.01 0.07 0.05 0.00 0.03 0.02 0.00 -0.01 -0.01 80 8 0.03 0.04 -0.01 0.02 0.01 -0.02 0.00 -0.01 0.00 81 1 0.00 -0.18 0.03 0.00 0.05 0.00 0.01 0.00 -0.02 82 6 -0.03 0.03 -0.04 -0.07 0.09 -0.14 0.04 -0.03 0.05 83 8 0.02 0.01 0.01 0.08 -0.01 -0.02 -0.03 0.00 0.00 84 8 -0.03 0.00 0.05 -0.07 0.02 0.16 0.03 0.00 -0.06 85 6 0.04 0.02 0.00 0.11 0.06 0.00 -0.05 -0.02 0.00 86 1 0.02 0.00 -0.02 0.11 0.06 -0.01 -0.03 -0.01 0.01 87 1 0.04 0.02 0.00 0.10 0.05 0.01 -0.05 -0.02 0.00 88 1 0.05 0.02 -0.01 0.09 0.04 0.01 -0.05 -0.02 0.00 89 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.01 -0.04 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 91 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 92 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 590.0944 598.2022 616.0596 Red. masses -- 6.0383 5.6718 5.0451 Frc consts -- 1.2388 1.1958 1.1281 IR Inten -- 24.4065 9.4953 38.1347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.05 0.01 0.06 -0.05 -0.02 -0.03 0.03 2 6 0.05 0.01 -0.02 -0.07 0.01 0.02 0.07 -0.02 -0.02 3 6 -0.02 0.03 0.00 0.00 -0.04 -0.01 0.02 0.02 0.01 4 6 -0.08 0.01 0.03 0.06 0.00 -0.04 -0.01 0.00 0.05 5 6 -0.02 0.09 -0.03 0.03 -0.10 0.02 -0.03 0.08 -0.01 6 1 -0.05 0.04 0.00 0.05 -0.05 0.00 -0.03 0.04 0.00 7 1 -0.11 -0.04 0.03 0.08 0.04 -0.03 0.00 -0.03 0.03 8 1 0.05 0.21 -0.07 -0.03 -0.23 0.07 0.00 0.18 -0.07 9 1 0.06 0.01 -0.01 -0.08 0.01 0.02 0.08 -0.03 -0.03 10 8 0.02 0.02 -0.04 -0.01 -0.01 0.04 -0.01 0.00 -0.04 11 8 0.08 -0.02 0.02 -0.09 0.02 -0.01 0.07 -0.03 -0.01 12 8 0.03 0.01 -0.02 -0.02 -0.01 0.03 0.01 0.02 -0.03 13 1 0.08 -0.02 -0.04 -0.09 0.01 0.06 0.08 0.00 -0.06 14 8 -0.04 -0.06 0.00 0.04 0.06 0.00 -0.04 -0.05 0.00 15 1 -0.03 -0.12 0.03 0.03 0.11 -0.03 -0.02 -0.05 0.02 16 6 0.00 -0.04 0.04 0.00 0.03 -0.03 0.00 -0.02 0.02 17 8 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 18 8 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.01 0.01 23 6 -0.04 -0.01 -0.01 0.07 0.03 0.01 -0.07 -0.04 0.00 24 6 0.01 0.02 0.01 -0.05 -0.04 -0.03 0.12 0.04 0.05 25 6 -0.02 0.03 -0.02 0.03 -0.06 0.03 -0.02 0.08 -0.02 26 6 -0.02 -0.01 -0.05 0.05 0.01 0.06 -0.08 0.01 -0.05 27 6 -0.01 -0.03 -0.01 0.05 0.04 0.03 -0.08 -0.03 -0.05 28 1 -0.03 0.02 -0.01 0.05 -0.01 0.01 -0.06 -0.01 -0.01 29 1 -0.05 0.03 -0.01 0.09 -0.05 0.03 -0.10 0.05 -0.05 30 1 -0.02 -0.04 -0.04 0.05 0.06 0.05 -0.06 -0.04 -0.03 31 1 -0.06 -0.01 0.05 0.10 -0.02 -0.04 -0.12 0.05 0.01 32 1 0.00 0.03 0.01 -0.06 -0.04 -0.03 0.16 0.04 0.07 33 8 -0.01 0.03 -0.01 0.01 -0.03 0.00 0.01 0.01 0.00 34 8 0.02 -0.02 0.09 -0.08 0.03 -0.12 0.14 0.00 0.07 35 8 0.00 -0.01 0.00 -0.01 0.01 0.01 0.02 0.00 0.00 36 1 -0.01 0.04 0.04 0.02 0.04 -0.05 -0.04 -0.24 0.00 37 8 0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.02 38 1 -0.03 0.00 0.01 0.03 0.00 -0.01 0.01 -0.01 0.01 39 6 -0.04 -0.01 0.01 0.06 0.02 -0.01 -0.05 -0.02 0.01 40 8 0.01 0.00 0.00 -0.02 -0.01 0.00 0.02 0.01 0.00 41 8 0.01 0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.01 42 6 -0.01 -0.03 -0.02 0.02 0.03 0.01 -0.03 -0.03 0.00 43 6 -0.02 -0.04 0.00 0.04 0.02 0.00 0.00 0.07 0.01 44 6 0.06 -0.02 -0.03 0.00 0.02 0.04 -0.14 -0.01 -0.01 45 6 0.06 0.02 -0.06 -0.01 -0.01 0.10 -0.14 0.00 -0.08 46 6 0.04 -0.05 0.00 -0.05 0.04 0.02 0.02 0.03 -0.04 47 1 -0.05 -0.01 -0.01 0.04 -0.01 -0.05 -0.02 0.02 0.13 48 1 0.11 0.01 -0.01 -0.04 0.01 0.01 -0.20 -0.08 0.00 49 1 0.06 0.01 -0.07 0.01 0.02 0.10 -0.18 -0.06 -0.08 50 1 -0.02 -0.06 0.03 0.04 0.06 -0.04 -0.07 0.03 0.03 51 1 -0.02 -0.04 0.01 0.03 0.01 -0.03 0.06 0.10 0.03 52 8 0.03 0.04 0.02 0.01 -0.02 -0.03 -0.04 -0.03 0.02 53 8 -0.07 0.00 0.03 0.03 -0.01 0.02 0.10 0.06 -0.02 54 8 -0.02 -0.01 0.00 0.01 0.02 -0.02 0.01 -0.03 0.04 55 1 -0.04 0.05 -0.03 -0.01 0.04 0.05 0.04 -0.16 0.09 56 8 -0.02 0.08 0.02 0.00 -0.06 -0.02 0.04 -0.02 0.00 57 1 0.13 0.15 0.07 -0.11 -0.15 -0.07 -0.01 0.02 -0.01 58 6 -0.03 -0.05 -0.02 0.06 0.07 0.02 -0.10 -0.08 -0.03 59 8 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.01 60 8 0.01 0.00 0.02 -0.03 -0.02 0.00 0.02 0.05 -0.01 61 6 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 62 1 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.02 -0.01 0.01 63 1 -0.01 0.02 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 64 1 0.00 0.00 -0.01 -0.02 0.01 0.00 0.01 -0.01 0.01 65 6 0.04 0.09 0.16 -0.05 0.01 0.00 0.01 -0.03 -0.04 66 6 -0.09 0.11 0.07 -0.14 0.04 0.12 -0.06 -0.02 0.07 67 6 -0.06 -0.03 -0.02 -0.13 0.00 -0.05 -0.08 0.00 -0.05 68 6 0.02 -0.04 -0.06 0.01 0.02 -0.08 0.01 0.07 0.02 69 6 -0.04 0.01 -0.03 0.01 -0.03 0.01 0.10 0.01 0.08 70 1 -0.07 0.16 0.30 -0.05 -0.26 -0.09 0.12 -0.21 -0.22 71 1 -0.10 -0.05 0.01 -0.12 0.03 -0.05 -0.04 0.01 -0.09 72 1 0.06 -0.07 -0.10 0.08 0.12 -0.11 0.04 0.23 0.06 73 1 0.00 -0.01 -0.05 0.00 -0.01 0.05 0.03 0.04 0.10 74 1 -0.15 0.17 0.17 -0.21 0.08 0.17 -0.09 -0.01 0.08 75 8 0.08 0.11 0.14 0.05 0.05 0.26 -0.03 0.01 0.12 76 8 -0.01 -0.08 -0.10 0.03 -0.08 -0.11 0.04 -0.01 -0.02 77 1 -0.09 0.05 -0.17 -0.11 0.07 -0.33 -0.03 -0.01 -0.18 78 8 0.04 -0.02 -0.06 0.06 -0.04 -0.08 0.03 -0.07 -0.05 79 1 0.01 -0.12 -0.06 0.01 -0.24 -0.09 0.00 -0.20 -0.07 80 8 0.07 0.01 -0.06 0.07 0.02 -0.05 0.01 0.00 -0.01 81 1 0.07 0.03 -0.05 0.04 0.08 -0.02 0.02 0.02 -0.02 82 6 0.08 0.00 0.14 -0.09 0.14 -0.11 -0.10 0.08 -0.13 83 8 -0.09 -0.03 0.02 0.01 -0.03 0.03 0.04 -0.01 0.02 84 8 0.16 0.00 -0.18 0.05 -0.04 0.03 -0.04 -0.04 0.07 85 6 -0.19 -0.10 0.00 0.00 -0.02 0.00 0.07 0.03 0.00 86 1 -0.15 -0.07 0.02 -0.01 -0.03 -0.01 0.04 0.00 -0.01 87 1 -0.18 -0.09 0.00 0.00 -0.02 -0.01 0.08 0.02 -0.01 88 1 -0.19 -0.08 0.00 0.01 -0.01 0.00 0.09 0.03 0.00 89 6 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 90 1 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.02 0.00 91 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 92 1 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 640.4891 660.4286 666.6364 Red. masses -- 6.7785 6.4098 5.6073 Frc consts -- 1.6384 1.6472 1.4682 IR Inten -- 13.5019 45.0165 13.7150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 0.01 0.09 0.02 0.05 0.15 2 6 0.01 0.00 0.00 0.01 -0.04 -0.05 -0.04 0.00 -0.08 3 6 0.01 0.00 0.00 0.09 -0.02 -0.01 0.11 -0.06 -0.02 4 6 0.01 0.00 0.01 0.14 -0.04 0.15 0.23 -0.08 0.19 5 6 0.00 0.01 0.00 0.04 0.14 0.02 0.09 0.17 0.03 6 1 0.00 0.00 0.00 0.01 0.02 -0.04 0.07 -0.03 -0.05 7 1 0.01 0.00 0.00 0.20 -0.02 0.12 0.31 -0.01 0.17 8 1 0.00 0.03 -0.02 0.04 0.35 -0.24 0.06 0.42 -0.36 9 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.07 -0.09 0.01 -0.09 10 8 0.00 0.00 0.00 -0.07 0.00 -0.06 -0.09 0.04 -0.04 11 8 0.01 0.00 -0.01 -0.04 -0.06 0.00 -0.10 0.05 -0.07 12 8 0.00 0.00 -0.01 0.01 0.02 -0.03 0.00 0.02 -0.02 13 1 0.02 -0.01 -0.01 -0.06 0.07 -0.03 0.02 0.00 0.00 14 8 -0.01 -0.01 0.00 -0.06 -0.07 -0.02 -0.08 -0.09 -0.03 15 1 0.00 0.00 0.00 -0.04 0.04 -0.01 -0.04 0.11 -0.02 16 6 0.00 0.00 0.00 -0.01 0.01 0.02 -0.02 0.04 0.04 17 8 0.00 0.00 0.00 -0.05 0.00 0.00 -0.09 -0.01 -0.01 18 8 0.00 0.00 0.00 0.01 -0.03 -0.04 0.03 -0.06 -0.06 19 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.03 20 1 0.00 0.00 0.00 0.03 0.03 0.03 0.06 0.05 0.05 21 1 0.00 0.00 0.00 0.02 -0.05 -0.04 0.03 -0.09 -0.08 22 1 0.00 0.00 0.00 0.02 -0.04 -0.03 0.04 -0.08 -0.07 23 6 -0.03 -0.01 0.02 0.09 0.04 -0.18 -0.07 0.00 0.17 24 6 0.01 0.01 0.03 0.05 0.01 -0.06 -0.03 -0.04 0.02 25 6 0.00 0.02 -0.01 0.09 0.08 0.04 -0.02 -0.06 -0.01 26 6 -0.01 -0.01 -0.02 -0.04 0.14 0.21 0.03 -0.03 -0.04 27 6 -0.01 -0.02 -0.01 -0.07 0.13 -0.02 0.02 -0.03 0.03 28 1 -0.03 0.00 0.02 0.06 -0.06 -0.16 -0.10 0.02 0.15 29 1 -0.02 0.01 -0.01 0.13 0.10 0.05 -0.04 -0.08 -0.03 30 1 -0.01 -0.02 -0.02 0.02 0.16 0.21 0.00 0.01 -0.06 31 1 -0.01 0.00 -0.01 -0.09 0.04 0.00 0.12 -0.01 -0.08 32 1 0.01 0.02 0.03 0.05 -0.03 -0.06 -0.06 -0.04 0.01 33 8 0.03 0.02 0.00 -0.16 -0.07 -0.05 0.13 0.03 0.04 34 8 0.02 -0.02 0.03 0.03 -0.02 0.00 -0.06 0.03 -0.05 35 8 0.00 -0.01 -0.01 0.06 -0.01 -0.04 -0.02 0.01 0.02 36 1 -0.02 -0.09 -0.01 0.05 -0.13 -0.06 0.00 0.09 0.02 37 8 0.00 0.01 0.00 -0.09 -0.11 0.03 0.04 0.04 -0.02 38 1 -0.02 0.00 0.01 0.21 -0.02 -0.11 -0.05 0.02 0.02 39 6 -0.04 -0.02 0.01 0.23 0.13 -0.03 -0.15 -0.08 0.01 40 8 0.01 0.01 -0.01 -0.06 -0.04 0.04 0.04 0.01 -0.04 41 8 0.01 0.00 0.00 -0.08 0.01 0.03 0.05 -0.02 -0.01 42 6 0.11 0.01 -0.15 -0.02 -0.03 -0.02 0.00 0.00 0.01 43 6 -0.07 0.05 0.13 0.01 0.00 0.00 0.02 -0.01 -0.01 44 6 -0.07 0.07 0.15 0.00 0.01 0.03 0.01 0.00 0.00 45 6 -0.02 -0.01 -0.05 0.00 0.02 0.06 0.01 0.00 0.01 46 6 -0.07 -0.03 -0.10 -0.01 -0.03 0.04 -0.02 0.03 -0.02 47 1 0.18 -0.07 -0.26 -0.07 -0.01 -0.03 0.02 -0.01 -0.01 48 1 0.00 0.04 0.27 -0.03 0.00 0.02 0.01 0.01 -0.01 49 1 0.12 -0.06 -0.09 0.01 0.05 0.07 0.02 -0.01 0.00 50 1 -0.13 -0.06 -0.08 -0.03 -0.05 0.04 0.04 0.05 -0.04 51 1 -0.06 0.05 0.10 -0.01 0.00 -0.01 0.01 -0.01 -0.01 52 8 -0.07 -0.02 0.00 0.00 0.01 -0.03 0.02 0.00 0.01 53 8 0.03 -0.01 -0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 54 8 0.01 0.02 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 55 1 -0.04 0.07 0.09 -0.01 0.02 0.00 0.00 0.02 0.00 56 8 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 57 1 0.03 0.03 0.02 -0.04 -0.05 -0.02 -0.02 -0.02 -0.01 58 6 0.31 -0.04 0.04 0.00 -0.05 -0.02 0.01 0.04 0.01 59 8 -0.11 0.03 0.00 0.01 0.01 -0.02 0.00 -0.01 0.00 60 8 0.09 -0.25 0.22 0.02 -0.02 0.03 -0.02 0.01 -0.02 61 6 -0.12 0.22 -0.17 -0.02 0.04 -0.02 0.01 -0.02 0.01 62 1 -0.11 0.24 -0.20 -0.01 0.03 -0.01 0.01 -0.02 0.01 63 1 -0.11 0.21 -0.21 -0.02 0.03 -0.02 0.01 -0.02 0.01 64 1 0.02 0.05 -0.12 -0.02 0.03 -0.02 0.00 -0.01 0.01 65 6 0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 66 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.01 0.00 -0.02 67 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 68 6 -0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 0.01 69 6 0.02 0.01 -0.03 -0.02 -0.02 -0.01 -0.02 0.00 0.00 70 1 0.03 0.01 0.00 -0.03 0.00 0.02 -0.03 -0.01 0.01 71 1 0.00 0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.01 72 1 -0.01 -0.01 -0.03 -0.01 -0.03 -0.02 0.00 -0.02 0.00 73 1 0.02 0.00 -0.04 -0.01 -0.02 -0.02 -0.01 0.00 0.00 74 1 -0.02 0.00 0.03 0.02 0.00 -0.02 0.02 0.00 -0.03 75 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 76 8 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 77 1 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.03 78 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 79 1 0.01 0.00 -0.01 0.00 0.02 0.01 0.00 0.01 0.01 80 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.03 -0.12 0.04 -0.01 -0.02 0.01 0.00 0.01 -0.01 82 6 0.00 -0.03 0.01 0.01 0.01 0.01 0.00 0.02 0.00 83 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 84 8 -0.02 -0.01 0.00 0.01 0.01 0.00 0.02 0.01 0.00 85 6 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 86 1 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 87 1 0.02 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 88 1 0.03 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 89 6 0.00 0.01 0.00 0.03 -0.05 0.03 -0.02 0.04 -0.02 90 1 0.00 -0.01 0.00 0.02 0.03 0.00 -0.01 -0.01 0.01 91 1 -0.01 0.01 -0.01 0.07 -0.08 0.05 -0.04 0.05 -0.03 92 1 -0.01 0.00 0.00 0.06 -0.04 0.03 -0.05 0.05 -0.03 93 19 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 672.1546 680.1483 708.1898 Red. masses -- 6.3194 5.1759 4.5019 Frc consts -- 1.6822 1.4107 1.3303 IR Inten -- 30.1859 16.2596 9.8245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.01 0.01 2 6 0.01 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 3 6 -0.01 0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 4 6 -0.03 0.01 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 5 6 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 6 1 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 7 1 -0.03 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.01 8 1 -0.01 -0.04 0.04 -0.01 -0.02 0.02 0.01 0.00 -0.01 9 1 0.02 0.00 0.01 0.02 -0.01 0.00 -0.02 0.01 0.00 10 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 11 8 0.02 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.01 -0.01 0.02 14 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 17 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.01 0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 21 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 22 1 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 23 6 -0.01 -0.01 0.01 -0.02 -0.02 0.05 0.01 0.00 -0.01 24 6 0.03 0.01 0.01 0.06 0.00 0.00 -0.01 0.00 -0.02 25 6 0.00 0.01 0.00 -0.02 -0.01 -0.01 -0.01 -0.02 0.00 26 6 -0.01 0.00 -0.02 -0.02 -0.01 -0.05 0.01 -0.02 -0.02 27 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 0.01 0.00 0.01 28 1 0.00 -0.01 0.01 -0.02 -0.01 0.05 0.01 0.00 0.00 29 1 -0.03 0.00 -0.01 -0.07 -0.03 -0.01 -0.01 -0.02 0.01 30 1 -0.01 -0.01 -0.01 -0.03 -0.02 -0.04 -0.01 -0.02 -0.02 31 1 -0.02 0.02 0.00 -0.01 0.04 -0.01 0.01 0.00 0.01 32 1 0.05 0.01 0.02 0.11 -0.01 0.04 0.00 0.00 -0.01 33 8 0.01 0.00 0.01 0.04 -0.01 0.02 -0.01 0.00 0.00 34 8 0.03 0.01 -0.01 0.05 0.05 -0.07 0.00 0.01 -0.01 35 8 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 0.01 36 1 0.00 0.00 0.00 0.04 0.16 0.01 0.04 0.20 0.03 37 8 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 38 1 0.00 0.00 0.00 -0.02 0.00 0.02 -0.02 0.00 0.01 39 6 -0.01 -0.01 0.00 -0.04 -0.03 0.01 0.01 0.01 0.00 40 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 42 6 -0.02 -0.02 -0.01 -0.05 -0.05 0.02 -0.02 0.01 0.02 43 6 0.00 0.03 0.00 0.04 0.02 -0.06 -0.05 -0.08 -0.01 44 6 -0.03 0.02 0.05 -0.04 0.04 0.07 0.02 0.01 -0.02 45 6 -0.02 0.01 0.08 -0.03 0.04 0.28 0.03 0.01 0.09 46 6 0.00 0.02 0.00 0.03 0.07 0.07 0.04 0.02 0.05 47 1 -0.03 0.01 0.05 -0.19 0.10 0.20 -0.07 0.07 0.08 48 1 -0.07 -0.01 0.05 -0.21 -0.04 -0.02 0.01 0.03 -0.06 49 1 0.01 0.03 0.07 -0.04 0.14 0.30 -0.03 0.05 0.12 50 1 0.01 0.02 -0.01 0.13 0.09 0.00 0.07 0.00 0.01 51 1 -0.01 0.02 -0.02 -0.01 -0.01 -0.10 -0.10 -0.09 0.03 52 8 -0.01 -0.01 -0.02 0.03 0.03 -0.09 -0.02 0.03 -0.02 53 8 0.06 -0.03 -0.07 -0.03 -0.02 0.08 -0.04 -0.07 -0.08 54 8 0.01 0.00 -0.01 0.02 0.00 -0.02 0.01 0.04 -0.02 55 1 0.00 0.00 0.04 0.02 -0.02 0.01 0.01 0.03 -0.04 56 8 0.01 -0.02 -0.01 0.01 -0.06 -0.04 -0.01 -0.02 -0.01 57 1 -0.06 -0.10 -0.04 -0.19 -0.34 -0.13 -0.03 -0.11 -0.03 58 6 -0.01 -0.07 -0.03 -0.13 -0.25 -0.10 -0.03 -0.10 -0.03 59 8 0.01 0.01 -0.02 0.07 0.02 -0.08 0.03 0.01 -0.03 60 8 0.03 -0.02 0.04 0.09 0.00 0.09 0.05 -0.02 0.03 61 6 -0.02 0.04 -0.03 -0.05 0.11 -0.06 -0.03 0.05 -0.03 62 1 -0.02 0.03 -0.01 -0.03 0.06 -0.01 -0.02 0.03 -0.01 63 1 -0.02 0.04 -0.02 -0.05 0.08 -0.02 -0.03 0.04 -0.01 64 1 -0.02 0.04 -0.03 -0.08 0.14 -0.06 -0.04 0.06 -0.03 65 6 -0.17 0.04 0.04 0.02 -0.01 -0.01 -0.08 0.04 0.02 66 6 0.11 0.02 -0.18 0.00 0.05 0.02 -0.07 -0.12 0.05 67 6 0.16 0.01 0.00 -0.02 0.03 0.00 -0.03 -0.10 0.05 68 6 0.06 -0.01 0.13 -0.05 -0.08 -0.09 0.10 0.19 0.13 69 6 -0.11 0.00 0.12 -0.02 -0.11 -0.07 -0.04 0.27 0.08 70 1 -0.17 -0.17 -0.04 -0.01 0.05 0.04 -0.12 0.11 0.09 71 1 0.07 -0.09 0.04 0.00 0.10 0.01 -0.04 -0.21 0.00 72 1 -0.01 -0.08 0.17 -0.04 -0.09 -0.11 0.11 0.15 0.10 73 1 -0.15 0.01 0.10 0.04 -0.15 -0.13 -0.06 0.37 0.32 74 1 0.19 -0.06 -0.31 0.03 0.05 0.02 -0.20 -0.04 0.15 75 8 0.02 -0.09 0.02 0.03 0.03 -0.01 0.00 0.00 -0.04 76 8 -0.11 0.00 -0.04 0.01 -0.01 -0.01 0.04 0.02 0.04 77 1 0.04 0.03 0.31 0.00 0.00 -0.01 -0.03 0.00 -0.13 78 8 -0.04 -0.01 0.03 0.01 0.06 0.03 0.00 -0.10 -0.06 79 1 -0.06 0.09 0.10 0.02 0.06 0.00 -0.03 -0.12 -0.03 80 8 -0.03 -0.05 -0.01 0.00 0.02 0.02 0.06 -0.04 -0.07 81 1 0.07 -0.07 -0.11 -0.08 -0.01 0.10 0.19 0.02 -0.20 82 6 -0.05 0.33 -0.11 0.02 -0.07 0.04 0.04 -0.07 0.03 83 8 0.00 -0.09 0.01 -0.01 0.02 0.01 0.03 -0.02 -0.07 84 8 0.24 0.07 0.02 -0.04 -0.01 -0.01 -0.03 0.01 -0.01 85 6 -0.15 -0.09 0.00 0.02 0.01 0.00 0.03 0.02 0.00 86 1 -0.07 -0.01 0.04 -0.01 -0.01 -0.01 0.09 0.07 0.03 87 1 -0.15 -0.08 0.04 0.02 0.01 -0.01 0.01 0.03 0.02 88 1 -0.18 -0.10 0.02 0.04 0.02 -0.01 -0.04 0.00 0.01 89 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 90 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 91 1 -0.01 0.01 -0.01 -0.02 0.03 -0.02 0.00 0.00 0.00 92 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 724.6543 725.6837 734.0301 Red. masses -- 6.6020 5.7741 5.4096 Frc consts -- 2.0426 1.7916 1.7173 IR Inten -- 13.2491 15.0306 8.9154 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.06 0.04 0.09 0.09 0.00 0.05 0.05 2 6 -0.07 0.02 0.00 -0.11 0.03 0.00 -0.01 0.02 -0.05 3 6 -0.05 -0.05 -0.07 -0.07 -0.07 -0.12 -0.06 -0.06 -0.08 4 6 0.01 -0.01 -0.01 0.02 -0.02 -0.02 -0.02 0.00 -0.02 5 6 0.07 -0.01 0.00 0.11 -0.01 0.00 0.03 -0.01 0.01 6 1 -0.03 -0.04 -0.09 -0.05 -0.06 -0.15 -0.05 -0.06 -0.09 7 1 -0.04 0.04 0.06 -0.06 0.06 0.09 -0.08 0.04 0.04 8 1 0.03 -0.03 -0.03 0.06 -0.06 -0.05 0.00 -0.05 0.01 9 1 -0.10 0.06 0.01 -0.17 0.09 0.02 -0.01 0.04 -0.03 10 8 -0.02 0.04 0.04 -0.04 0.06 0.06 0.00 0.05 0.07 11 8 -0.01 0.02 0.06 -0.01 0.04 0.10 0.02 -0.03 0.03 12 8 0.00 -0.01 0.02 0.01 -0.02 0.04 0.00 -0.01 0.02 13 1 -0.08 -0.03 0.12 -0.14 -0.05 0.19 0.06 -0.15 0.15 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 1 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 -0.03 -0.01 16 6 0.00 0.04 0.03 0.00 0.07 0.05 0.01 0.04 0.02 17 8 -0.05 -0.01 0.00 -0.09 -0.01 0.00 -0.04 -0.01 0.00 18 8 0.04 -0.03 -0.03 0.06 -0.05 -0.04 0.04 -0.02 -0.02 19 6 0.00 -0.03 -0.02 0.00 -0.04 -0.04 0.00 -0.03 -0.02 20 1 0.04 0.04 0.03 0.06 0.06 0.05 0.03 0.03 0.02 21 1 0.02 -0.05 -0.05 0.04 -0.09 -0.09 0.02 -0.04 -0.05 22 1 0.02 -0.06 -0.05 0.04 -0.09 -0.08 0.02 -0.05 -0.05 23 6 0.05 -0.05 -0.06 0.09 -0.11 -0.10 -0.05 0.24 -0.07 24 6 -0.03 0.04 0.00 -0.04 0.09 0.02 0.00 -0.09 -0.08 25 6 -0.02 -0.01 -0.01 -0.04 0.01 -0.02 -0.01 -0.17 0.01 26 6 0.02 -0.08 -0.09 0.03 -0.14 -0.15 0.00 0.00 0.02 27 6 0.02 -0.06 0.01 0.01 -0.11 0.02 0.11 0.12 -0.02 28 1 0.08 -0.06 -0.03 0.14 -0.15 -0.04 -0.07 0.37 -0.14 29 1 0.00 0.02 0.01 -0.01 0.05 0.02 0.00 -0.21 -0.03 30 1 0.00 -0.10 -0.08 0.01 -0.17 -0.15 -0.06 0.00 0.01 31 1 -0.02 -0.05 0.06 -0.05 -0.09 0.10 0.08 0.07 0.01 32 1 -0.02 0.07 0.01 -0.01 0.13 0.04 -0.01 -0.04 -0.09 33 8 -0.04 0.01 -0.01 -0.06 0.01 -0.01 -0.08 0.07 -0.03 34 8 0.02 -0.02 0.03 0.04 -0.03 0.04 0.04 -0.03 0.06 35 8 -0.02 0.00 0.00 -0.03 -0.01 0.00 -0.03 0.04 0.05 36 1 0.00 0.12 0.03 -0.01 0.10 0.03 0.01 0.19 0.05 37 8 0.03 0.04 -0.01 0.04 0.07 -0.02 -0.01 -0.05 0.02 38 1 -0.12 -0.01 0.07 -0.21 -0.01 0.12 0.08 -0.03 0.00 39 6 0.08 0.02 0.00 0.16 0.02 0.01 -0.16 0.08 -0.05 40 8 -0.02 0.02 0.05 -0.04 0.04 0.10 0.03 -0.09 -0.16 41 8 -0.03 0.02 -0.02 -0.06 0.03 -0.05 0.07 -0.03 0.15 42 6 0.01 0.02 0.03 0.02 0.03 0.02 0.02 0.05 0.04 43 6 -0.04 0.06 -0.02 -0.03 0.02 0.00 -0.06 0.04 -0.01 44 6 0.00 -0.02 -0.03 -0.01 -0.01 -0.03 0.00 -0.02 -0.06 45 6 0.01 -0.01 -0.04 -0.01 -0.01 -0.03 0.00 -0.01 -0.05 46 6 0.04 0.00 0.02 0.05 0.01 0.02 0.08 0.01 0.04 47 1 0.03 0.03 0.08 0.02 0.07 0.10 0.02 0.10 0.15 48 1 0.04 -0.02 0.01 0.01 -0.01 -0.02 0.04 -0.01 -0.02 49 1 -0.02 -0.01 -0.04 -0.06 -0.02 -0.02 -0.08 -0.01 -0.03 50 1 0.02 -0.01 0.03 0.00 -0.01 0.04 0.02 -0.01 0.07 51 1 -0.05 0.06 -0.01 -0.02 0.02 0.02 -0.06 0.05 0.02 52 8 -0.04 -0.01 0.01 -0.03 0.00 0.00 -0.06 0.00 0.00 53 8 0.03 0.02 -0.06 0.00 0.02 0.02 0.01 0.03 -0.01 54 8 0.00 -0.02 0.03 0.00 0.00 0.01 0.00 -0.01 0.03 55 1 0.00 -0.04 0.03 0.02 -0.04 0.00 0.02 -0.06 0.00 56 8 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 57 1 0.04 0.05 0.02 0.05 0.02 0.02 0.04 0.05 0.03 58 6 0.00 -0.03 -0.01 -0.03 -0.06 -0.02 -0.02 -0.07 -0.02 59 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.02 60 8 0.02 -0.01 0.01 0.02 0.00 0.01 0.04 -0.02 0.02 61 6 -0.01 0.02 -0.02 -0.01 0.02 -0.01 -0.02 0.04 -0.03 62 1 -0.01 0.01 -0.01 0.00 0.02 -0.01 -0.01 0.03 -0.01 63 1 -0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.02 0.03 -0.01 64 1 -0.01 0.02 -0.02 -0.01 0.02 -0.01 -0.02 0.04 -0.03 65 6 -0.05 0.01 0.12 0.07 -0.02 -0.06 0.05 -0.01 -0.01 66 6 0.09 0.28 -0.09 -0.03 -0.12 0.03 0.00 0.00 0.00 67 6 0.13 0.03 -0.06 -0.06 0.01 0.02 -0.01 0.02 -0.01 68 6 0.04 -0.07 0.10 -0.03 0.01 -0.06 -0.01 -0.01 0.00 69 6 -0.09 -0.06 0.12 0.08 -0.02 -0.06 0.05 -0.04 0.00 70 1 -0.08 0.02 0.14 0.13 -0.05 -0.13 0.10 -0.04 -0.07 71 1 0.04 -0.09 -0.03 -0.02 0.08 0.00 0.00 0.03 -0.01 72 1 -0.03 -0.08 0.16 0.00 0.06 -0.06 -0.01 0.04 0.02 73 1 -0.19 -0.07 0.04 0.12 -0.03 -0.08 0.03 -0.05 -0.04 74 1 0.18 0.28 -0.07 -0.05 -0.14 0.00 0.02 -0.02 -0.02 75 8 0.05 0.13 0.12 -0.04 -0.07 -0.05 -0.01 -0.01 0.01 76 8 -0.10 -0.06 -0.10 0.05 0.03 0.05 0.00 0.00 0.00 77 1 0.03 -0.02 0.23 0.00 0.00 -0.09 0.01 0.00 0.00 78 8 0.00 -0.04 -0.03 0.00 0.03 0.02 0.00 0.01 0.01 79 1 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 80 8 -0.05 -0.04 0.01 0.01 0.02 0.01 -0.01 0.01 0.01 81 1 0.04 -0.03 -0.08 -0.05 0.01 0.06 -0.01 0.00 0.02 82 6 -0.04 -0.15 -0.03 0.00 0.10 -0.01 -0.02 0.03 -0.02 83 8 0.05 -0.02 -0.10 -0.03 0.02 0.08 -0.01 0.01 0.03 84 8 -0.16 -0.08 0.01 0.09 0.03 0.00 0.02 0.00 0.00 85 6 0.16 0.09 0.00 -0.09 -0.05 0.00 -0.02 -0.01 0.00 86 1 0.19 0.11 0.02 -0.12 -0.08 -0.02 -0.03 -0.02 -0.01 87 1 0.11 0.08 0.02 -0.06 -0.05 -0.02 -0.01 -0.01 -0.01 88 1 0.07 0.06 0.02 -0.02 -0.03 -0.01 0.01 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.07 0.03 90 1 -0.01 0.02 -0.03 -0.02 0.04 -0.08 0.08 -0.09 0.17 91 1 -0.01 0.01 -0.02 -0.02 0.04 -0.07 0.10 -0.17 0.19 92 1 0.04 -0.06 0.01 0.08 -0.12 0.01 -0.10 0.21 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 754.5417 767.9936 769.2697 Red. masses -- 4.1591 4.3432 2.9208 Frc consts -- 1.3951 1.5093 1.0184 IR Inten -- 51.8476 11.6635 32.3241 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.08 0.04 0.13 -0.14 -0.01 -0.13 0.09 2 6 -0.03 -0.01 0.08 -0.04 -0.04 0.06 -0.02 0.02 0.03 3 6 0.09 0.09 0.13 0.04 0.03 0.04 0.00 0.02 0.02 4 6 0.05 -0.01 0.05 0.03 -0.01 0.02 0.00 0.00 0.00 5 6 -0.02 0.01 -0.02 0.02 0.04 -0.01 0.01 -0.04 0.00 6 1 0.11 0.07 0.17 0.04 0.04 0.03 0.01 0.01 0.03 7 1 0.14 -0.05 -0.04 0.05 -0.05 -0.02 0.00 0.03 0.01 8 1 0.03 0.09 -0.02 -0.04 -0.28 0.29 0.07 0.24 -0.25 9 1 -0.05 -0.05 0.05 -0.06 -0.06 0.04 -0.03 0.03 0.04 10 8 -0.01 -0.08 -0.10 -0.03 -0.04 -0.01 0.00 0.00 -0.05 11 8 -0.07 0.05 -0.02 -0.02 0.04 0.02 -0.01 0.02 0.02 12 8 0.00 0.02 -0.04 0.00 0.02 -0.03 0.00 0.00 -0.01 13 1 0.01 0.15 -0.23 0.01 0.07 -0.10 -0.01 0.02 -0.03 14 8 -0.02 -0.02 0.00 -0.02 -0.03 0.00 0.01 0.01 0.00 15 1 0.00 0.05 0.01 0.00 0.01 0.02 0.00 0.02 -0.02 16 6 -0.01 -0.08 -0.03 0.01 -0.22 0.24 -0.01 0.15 -0.20 17 8 0.06 0.01 0.00 -0.02 0.05 -0.05 0.03 -0.04 0.04 18 8 -0.07 0.03 0.02 0.00 0.05 -0.07 -0.02 -0.03 0.06 19 6 0.01 0.04 0.04 0.00 0.01 0.00 0.00 0.01 0.01 20 1 -0.05 -0.05 -0.04 0.01 0.00 0.04 -0.02 -0.01 -0.04 21 1 -0.03 0.07 0.08 0.00 -0.05 -0.03 -0.01 0.06 0.05 22 1 -0.03 0.09 0.08 0.01 0.03 0.04 -0.01 0.01 -0.01 23 6 -0.01 0.00 0.03 -0.03 0.06 -0.02 -0.03 0.04 -0.02 24 6 -0.07 0.00 -0.03 0.03 0.00 0.00 0.02 0.00 -0.01 25 6 0.01 -0.05 0.00 0.01 -0.06 0.01 0.01 -0.04 0.00 26 6 0.04 -0.04 -0.01 0.02 -0.08 -0.07 0.01 -0.05 -0.05 27 6 -0.03 -0.02 0.04 -0.04 -0.01 -0.01 -0.03 -0.01 0.00 28 1 -0.02 -0.08 0.06 -0.03 0.03 -0.01 -0.03 0.00 0.00 29 1 0.06 -0.02 0.03 0.03 -0.06 0.02 0.02 -0.04 0.02 30 1 0.02 -0.01 -0.02 0.01 -0.11 -0.06 0.00 -0.07 -0.05 31 1 0.01 -0.08 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 0.03 32 1 -0.11 -0.01 -0.06 0.06 0.04 0.01 0.05 0.02 0.01 33 8 0.01 0.02 0.00 -0.01 0.04 0.00 -0.01 0.03 0.00 34 8 -0.04 -0.03 0.01 0.06 0.01 0.03 0.05 0.01 0.03 35 8 -0.02 -0.01 0.00 -0.02 -0.01 0.01 -0.02 -0.02 0.01 36 1 0.09 0.52 0.10 0.11 0.58 0.07 0.14 0.75 0.12 37 8 0.01 0.02 -0.02 0.01 0.01 0.00 0.01 0.01 0.00 38 1 -0.07 0.00 0.03 -0.09 -0.03 0.07 -0.07 -0.02 0.05 39 6 0.09 0.02 -0.01 0.07 0.08 -0.03 0.06 0.06 -0.02 40 8 -0.02 0.00 0.01 -0.02 -0.04 -0.04 -0.01 -0.03 -0.03 41 8 -0.02 -0.01 0.00 -0.01 -0.01 0.06 -0.01 -0.01 0.04 42 6 0.00 0.05 0.10 0.03 -0.02 -0.08 0.03 -0.01 -0.07 43 6 -0.09 0.06 -0.04 0.04 -0.03 0.02 0.02 -0.02 0.02 44 6 0.05 -0.06 -0.14 -0.08 0.04 0.09 -0.07 0.03 0.07 45 6 0.04 -0.02 -0.07 -0.03 0.00 0.02 -0.03 0.00 0.01 46 6 0.07 0.02 0.08 -0.02 -0.02 -0.07 -0.01 -0.02 -0.06 47 1 -0.01 0.10 0.19 0.06 -0.04 -0.11 0.05 -0.04 -0.09 48 1 0.15 -0.01 -0.09 -0.15 0.00 0.06 -0.13 0.00 0.05 49 1 -0.11 -0.02 -0.04 0.08 -0.02 -0.01 0.07 -0.03 -0.02 50 1 0.09 0.04 0.09 -0.05 -0.05 -0.07 -0.04 -0.04 -0.06 51 1 -0.13 0.07 0.03 0.07 -0.04 -0.04 0.06 -0.03 -0.04 52 8 -0.10 0.02 0.03 0.06 -0.02 -0.01 0.05 -0.01 -0.01 53 8 0.00 0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 0.01 54 8 -0.01 -0.02 0.05 0.01 0.01 -0.02 0.01 0.01 -0.02 55 1 0.03 -0.07 -0.02 0.00 -0.02 0.04 0.01 -0.03 0.03 56 8 0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 57 1 0.05 0.06 0.03 -0.02 -0.05 -0.01 -0.02 -0.05 -0.01 58 6 0.02 -0.06 0.00 -0.03 0.02 -0.01 -0.02 0.02 -0.01 59 8 0.04 -0.01 -0.05 -0.03 0.01 0.05 -0.03 0.01 0.04 60 8 0.05 -0.04 0.03 -0.03 0.03 -0.01 -0.02 0.02 -0.01 61 6 -0.03 0.07 -0.05 0.03 -0.05 0.03 0.02 -0.04 0.03 62 1 -0.02 0.03 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 63 1 -0.03 0.05 -0.01 0.03 -0.03 0.00 0.02 -0.02 0.00 64 1 -0.05 0.09 -0.05 0.05 -0.08 0.04 0.04 -0.07 0.03 65 6 0.08 -0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 66 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 68 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 69 6 0.07 -0.04 0.02 -0.02 0.01 -0.01 -0.01 0.01 0.00 70 1 0.15 -0.05 -0.08 -0.05 0.01 0.03 -0.03 0.01 0.02 71 1 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 72 1 -0.01 0.07 0.06 0.00 -0.03 -0.02 0.00 -0.02 -0.01 73 1 0.03 -0.05 -0.04 -0.01 0.02 0.01 0.00 0.01 0.00 74 1 0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 75 8 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 80 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 82 6 -0.02 0.03 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 83 8 -0.01 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 84 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.03 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 87 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.01 -0.01 0.00 90 1 -0.01 0.03 -0.02 0.02 0.00 0.04 0.01 0.00 0.02 91 1 0.00 0.00 -0.01 0.05 -0.07 0.06 0.03 -0.05 0.04 92 1 0.01 -0.01 0.00 -0.02 0.07 0.00 -0.01 0.05 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 773.4600 802.4860 810.5038 Red. masses -- 1.6621 6.1148 4.8597 Frc consts -- 0.5859 2.3201 1.8809 IR Inten -- 96.5020 9.6989 34.6216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 -0.02 0.03 0.03 0.00 -0.01 -0.01 2 6 0.04 0.00 -0.05 0.10 -0.06 -0.04 -0.02 0.02 0.00 3 6 -0.02 -0.03 -0.04 -0.03 -0.05 -0.08 0.01 0.01 0.02 4 6 -0.02 0.00 -0.01 -0.06 0.01 -0.03 0.01 0.00 0.01 5 6 -0.01 0.01 0.01 -0.04 0.02 0.01 0.00 0.00 0.00 6 1 -0.04 -0.02 -0.05 -0.10 -0.01 -0.14 0.02 -0.01 0.04 7 1 -0.03 0.00 0.00 -0.10 0.00 -0.01 0.03 0.00 0.01 8 1 -0.04 -0.06 0.05 -0.06 -0.08 0.10 0.01 0.03 -0.03 9 1 0.05 0.00 -0.04 0.16 -0.04 0.01 -0.04 0.01 -0.02 10 8 0.01 0.02 0.04 0.04 0.05 0.05 -0.01 -0.01 -0.01 11 8 0.02 -0.03 -0.02 0.09 0.00 -0.04 -0.02 -0.01 0.01 12 8 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 -0.05 0.07 -0.04 -0.05 0.11 0.02 -0.01 -0.02 14 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 0.00 0.00 -0.06 0.01 0.00 0.01 0.00 16 6 0.01 -0.01 0.04 0.01 0.05 0.02 -0.01 -0.02 -0.01 17 8 -0.02 0.00 0.00 -0.04 0.00 0.01 0.02 0.00 0.00 18 8 0.02 0.00 -0.01 0.05 -0.01 -0.01 -0.02 0.01 0.00 19 6 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 0.00 0.01 0.00 20 1 0.01 0.01 0.01 0.03 0.04 0.03 -0.01 -0.02 -0.02 21 1 0.01 -0.02 -0.02 0.02 -0.04 -0.05 -0.01 0.01 0.02 22 1 0.01 -0.02 -0.01 0.02 -0.05 -0.05 -0.01 0.02 0.02 23 6 0.02 -0.04 0.01 -0.18 0.05 0.16 0.04 0.00 -0.07 24 6 0.00 -0.01 -0.02 -0.06 0.04 0.16 -0.18 0.02 0.16 25 6 0.01 0.07 -0.02 0.06 0.12 0.04 0.00 0.05 -0.03 26 6 -0.02 0.07 0.06 0.03 -0.04 -0.03 0.01 0.03 0.04 27 6 0.02 0.02 0.00 -0.18 -0.04 -0.04 0.06 0.02 0.01 28 1 0.02 -0.03 0.01 -0.26 -0.07 0.17 0.04 0.05 -0.09 29 1 -0.02 0.08 0.01 0.12 0.13 0.03 0.04 0.04 -0.07 30 1 -0.02 0.08 0.06 0.13 -0.15 0.02 -0.03 0.05 0.04 31 1 0.03 0.04 -0.02 -0.23 -0.05 0.01 0.07 0.00 0.00 32 1 0.01 -0.07 -0.02 -0.05 0.02 0.18 -0.24 0.10 0.13 33 8 0.01 -0.04 0.01 0.14 -0.09 0.03 0.00 -0.02 -0.03 34 8 -0.01 0.01 0.00 -0.04 0.00 -0.06 -0.01 -0.14 0.04 35 8 0.01 -0.04 -0.01 0.03 -0.05 -0.07 0.05 -0.05 -0.09 36 1 0.18 0.88 0.21 0.07 0.10 -0.06 0.07 0.18 0.05 37 8 -0.02 -0.02 0.01 -0.02 -0.01 0.00 -0.02 -0.02 0.01 38 1 0.07 0.02 -0.08 -0.10 -0.03 0.05 0.04 0.00 -0.04 39 6 -0.05 -0.06 0.02 0.22 0.17 -0.05 -0.07 -0.02 0.01 40 8 0.01 0.03 0.03 -0.03 -0.11 -0.13 0.01 0.01 0.00 41 8 0.01 0.01 -0.04 -0.05 -0.02 0.12 0.02 0.01 0.00 42 6 -0.01 -0.02 0.00 -0.06 -0.02 0.07 0.11 0.17 0.03 43 6 -0.02 0.01 -0.02 0.02 0.00 -0.02 0.11 -0.06 0.07 44 6 -0.02 0.00 -0.03 0.07 -0.03 -0.07 0.03 0.00 0.04 45 6 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.04 -0.01 -0.10 46 6 0.00 -0.02 0.00 -0.08 0.07 0.00 -0.09 0.22 -0.09 47 1 -0.01 -0.03 -0.03 -0.07 -0.01 0.07 0.18 0.28 0.36 48 1 -0.02 -0.01 -0.03 0.10 0.00 -0.08 0.06 0.05 0.02 49 1 0.01 -0.02 -0.01 -0.01 -0.03 -0.01 0.07 -0.15 -0.15 50 1 0.02 -0.01 -0.01 -0.03 0.10 0.00 -0.30 0.15 0.01 51 1 -0.02 0.01 -0.02 -0.01 0.01 0.02 0.15 -0.04 0.11 52 8 -0.01 0.01 0.01 -0.02 0.01 0.04 0.04 -0.04 0.03 53 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.03 -0.01 0.03 54 8 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.04 -0.04 55 1 0.02 -0.05 0.01 -0.01 0.04 -0.03 -0.03 0.11 -0.01 56 8 0.01 -0.01 0.01 0.00 -0.03 0.00 0.01 -0.11 0.01 57 1 -0.04 -0.02 -0.01 0.01 -0.03 0.01 0.07 -0.01 0.04 58 6 0.02 0.02 0.01 0.04 0.02 0.02 -0.11 -0.13 -0.04 59 8 0.00 0.00 0.00 0.02 -0.02 -0.04 0.03 0.02 0.00 60 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.03 0.03 0.01 61 6 0.00 0.00 0.00 -0.02 0.03 -0.02 0.00 0.01 -0.01 62 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 -0.01 63 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 64 1 0.00 0.00 0.00 -0.04 0.06 -0.03 0.00 0.01 -0.01 65 6 0.03 -0.01 0.00 0.00 0.00 0.00 -0.05 0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.01 68 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.04 69 6 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.04 -0.03 70 1 0.05 -0.02 -0.02 0.00 0.00 0.00 -0.09 0.01 0.05 71 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 -0.01 0.00 72 1 0.00 0.02 0.02 0.00 0.00 0.00 -0.03 -0.10 -0.07 73 1 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.04 0.00 74 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 75 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 77 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.02 80 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.02 0.00 -0.05 0.01 0.05 82 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 83 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 86 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 89 6 -0.01 0.01 0.00 -0.02 0.03 -0.03 0.01 -0.01 0.01 90 1 -0.01 0.00 -0.03 0.01 0.05 0.07 0.01 -0.02 0.01 91 1 -0.03 0.05 -0.05 0.08 -0.10 0.12 0.00 -0.01 0.01 92 1 0.02 -0.05 0.00 -0.09 0.25 -0.05 0.00 -0.01 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 818.9342 822.4491 840.6308 Red. masses -- 5.7401 5.0513 4.3576 Frc consts -- 2.2681 2.0131 1.8143 IR Inten -- 64.6164 14.6685 6.5652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.05 0.00 0.08 0.01 0.00 -0.04 2 6 0.02 0.01 -0.03 -0.07 -0.16 0.29 -0.08 0.10 -0.01 3 6 0.00 -0.01 -0.01 0.02 0.05 0.08 -0.03 0.00 -0.02 4 6 0.00 0.00 0.00 -0.06 0.01 -0.09 0.06 -0.01 0.06 5 6 -0.01 0.00 0.00 0.08 0.00 -0.05 0.05 -0.05 0.02 6 1 -0.01 -0.01 -0.01 0.11 0.09 0.00 -0.02 -0.04 0.03 7 1 0.00 0.00 0.00 -0.13 -0.05 -0.06 0.05 0.09 0.12 8 1 -0.01 0.01 0.00 0.04 -0.26 0.23 0.10 0.28 -0.31 9 1 0.02 0.01 -0.03 0.03 -0.16 0.36 -0.19 0.13 -0.05 10 8 0.01 0.01 0.01 -0.05 -0.03 -0.10 -0.04 0.00 0.01 11 8 0.01 0.00 -0.01 0.00 0.03 0.04 -0.02 0.01 0.10 12 8 0.00 -0.01 0.01 0.00 0.09 -0.12 0.00 -0.02 0.03 13 1 -0.01 -0.01 0.02 0.08 0.14 -0.25 0.01 -0.05 0.06 14 8 0.00 0.00 0.00 -0.02 -0.04 0.02 0.01 0.01 -0.01 15 1 0.00 0.00 0.00 -0.01 -0.04 0.03 0.00 0.06 -0.03 16 6 0.00 0.00 0.00 0.04 0.13 0.01 -0.04 -0.10 -0.01 17 8 0.01 0.00 0.00 -0.16 -0.02 0.02 0.12 0.01 -0.01 18 8 0.00 0.00 0.00 0.12 -0.04 -0.01 -0.11 0.02 0.00 19 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 20 1 0.00 -0.01 -0.01 0.10 0.18 0.15 -0.08 -0.15 -0.12 21 1 0.00 0.00 0.00 0.07 -0.08 -0.09 -0.05 0.07 0.08 22 1 0.00 0.00 0.00 0.07 -0.11 -0.10 -0.05 0.09 0.08 23 6 -0.02 0.00 0.03 0.08 0.02 -0.05 0.08 0.01 -0.10 24 6 0.01 0.00 -0.02 0.01 0.01 0.05 0.02 0.07 0.19 25 6 0.00 -0.01 0.00 0.03 0.06 0.03 0.02 0.05 0.02 26 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.05 -0.09 27 6 -0.01 0.00 0.01 0.01 0.03 -0.12 0.04 0.03 -0.06 28 1 -0.03 -0.03 0.03 0.14 0.15 -0.08 0.11 0.14 -0.14 29 1 0.00 0.00 0.01 0.04 0.05 0.01 0.02 0.01 -0.05 30 1 0.00 0.00 0.00 0.07 -0.11 0.03 -0.02 -0.13 -0.06 31 1 -0.01 -0.01 0.01 0.01 0.14 -0.12 -0.01 0.17 0.01 32 1 0.01 -0.01 -0.02 0.03 0.00 0.07 0.14 0.16 0.28 33 8 0.01 0.00 0.00 0.01 -0.05 0.01 -0.01 -0.07 -0.01 34 8 -0.01 0.01 -0.02 0.00 0.02 -0.03 0.06 0.06 -0.04 35 8 0.00 0.01 0.01 0.01 -0.02 -0.03 0.04 -0.04 -0.07 36 1 -0.03 -0.16 -0.04 0.03 0.05 -0.03 0.06 0.07 -0.06 37 8 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.02 38 1 -0.01 0.00 0.00 0.02 -0.01 -0.01 -0.05 -0.03 0.05 39 6 0.03 0.01 0.00 -0.14 -0.04 0.02 -0.13 0.01 0.01 40 8 0.00 0.00 0.00 0.02 0.00 -0.02 0.02 -0.02 -0.06 41 8 -0.01 0.00 0.00 0.03 0.01 0.01 0.03 0.03 0.05 42 6 0.01 0.03 -0.07 -0.05 -0.04 0.01 -0.13 -0.11 0.01 43 6 0.00 -0.20 0.06 0.01 -0.02 -0.01 0.02 -0.01 -0.04 44 6 0.02 0.00 -0.01 0.03 -0.01 -0.03 0.05 -0.02 -0.06 45 6 0.01 0.02 0.08 0.01 0.00 0.02 0.02 0.01 0.06 46 6 0.01 -0.02 0.01 -0.04 0.01 0.01 -0.07 0.00 0.00 47 1 -0.01 0.02 -0.11 -0.06 -0.05 -0.04 -0.16 -0.16 -0.12 48 1 -0.04 0.04 -0.12 0.02 0.00 -0.06 0.01 -0.01 -0.12 49 1 -0.05 0.05 0.10 -0.01 0.00 0.02 -0.02 0.02 0.07 50 1 0.03 -0.05 -0.04 -0.01 0.02 0.00 -0.01 0.02 -0.02 51 1 0.03 -0.18 0.16 0.00 -0.01 0.02 -0.01 -0.01 -0.01 52 8 0.01 0.03 0.01 -0.01 0.01 0.02 -0.02 0.03 0.05 53 8 -0.13 0.02 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 54 8 0.00 0.08 -0.05 0.00 0.01 0.00 0.00 0.00 0.01 55 1 0.03 0.04 -0.10 0.00 0.02 -0.02 0.00 0.01 -0.03 56 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 57 1 -0.02 -0.08 -0.02 -0.01 -0.03 -0.01 -0.03 -0.08 -0.02 58 6 -0.03 -0.03 -0.02 0.03 0.02 0.02 0.08 0.07 0.04 59 8 -0.02 0.01 0.03 0.00 -0.01 -0.01 0.00 -0.02 -0.02 60 8 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 61 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 62 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 63 1 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 64 1 0.03 -0.04 0.02 -0.01 0.02 -0.01 -0.02 0.04 -0.01 65 6 0.24 -0.01 0.04 0.02 0.00 0.00 0.02 0.00 0.00 66 6 0.05 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.19 -0.04 0.02 0.02 0.00 0.00 0.01 0.00 0.00 68 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 69 6 0.16 0.20 -0.15 0.02 0.02 -0.01 0.01 0.00 0.00 70 1 0.27 -0.17 -0.05 0.03 -0.02 -0.01 0.03 -0.01 -0.01 71 1 0.24 -0.10 -0.07 0.02 -0.01 -0.01 0.01 0.00 0.00 72 1 -0.11 -0.15 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 73 1 0.22 0.19 -0.18 0.02 0.01 -0.02 0.01 0.00 -0.01 74 1 0.02 -0.04 -0.17 0.00 0.00 -0.01 0.00 0.00 -0.01 75 8 -0.12 -0.04 0.17 -0.01 0.00 0.01 -0.01 0.00 0.01 76 8 -0.12 0.00 -0.08 -0.01 0.00 -0.01 0.00 0.00 0.00 77 1 -0.01 -0.02 0.16 0.00 0.00 0.01 0.00 0.00 0.01 78 8 -0.02 -0.06 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 79 1 -0.02 0.16 0.04 0.00 0.01 0.00 0.00 0.00 0.00 80 8 -0.09 -0.01 0.07 -0.01 0.00 0.01 0.00 0.00 0.00 81 1 -0.12 0.00 0.09 -0.01 0.01 0.01 0.00 0.01 0.00 82 6 -0.07 0.03 -0.07 -0.01 0.00 -0.01 0.00 0.00 -0.01 83 8 -0.01 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 84 8 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.04 -0.05 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 87 1 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.07 0.02 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 89 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 90 1 0.00 0.01 0.00 0.01 -0.02 0.02 0.03 -0.03 0.06 91 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.03 -0.05 0.06 92 1 0.00 0.01 0.00 -0.03 0.02 0.00 -0.05 0.09 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 842.6693 860.3547 871.6203 Red. masses -- 5.1038 4.0074 4.9267 Frc consts -- 2.1353 1.7477 2.2053 IR Inten -- 8.0095 21.4745 62.6500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.04 -0.04 2 6 -0.02 0.01 0.01 -0.05 0.02 0.04 -0.01 0.24 -0.17 3 6 0.00 0.00 0.01 -0.02 0.00 0.00 0.05 0.13 0.13 4 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.03 -0.02 -0.04 5 6 0.01 0.00 0.00 0.04 -0.04 0.01 -0.03 -0.06 -0.02 6 1 0.02 0.00 0.02 -0.01 0.00 0.00 0.20 -0.03 0.34 7 1 0.00 0.01 0.01 -0.01 0.05 0.06 0.07 -0.08 -0.15 8 1 0.02 0.02 -0.02 0.06 0.15 -0.19 0.00 0.03 -0.07 9 1 -0.03 0.01 0.01 -0.08 0.04 0.05 -0.16 0.06 -0.41 10 8 -0.01 0.00 -0.01 -0.03 0.01 0.00 -0.04 -0.16 -0.08 11 8 -0.01 0.00 0.01 0.00 0.02 0.04 0.02 -0.03 -0.01 12 8 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.10 0.10 13 1 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.03 0.02 -0.09 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 15 1 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 0.01 0.00 16 6 0.00 -0.01 0.00 -0.01 -0.03 0.00 0.08 0.06 0.05 17 8 0.01 0.00 0.00 0.04 0.00 0.00 -0.20 -0.02 -0.01 18 8 -0.01 0.00 0.00 -0.03 0.01 0.00 0.16 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 0.06 20 1 -0.01 -0.01 -0.01 -0.02 -0.05 -0.04 0.12 0.28 0.25 21 1 0.00 0.01 0.01 -0.02 0.02 0.02 0.09 -0.08 -0.09 22 1 0.00 0.01 0.01 -0.02 0.03 0.02 0.09 -0.08 -0.07 23 6 0.02 0.01 0.03 0.06 0.00 0.03 0.00 -0.01 -0.03 24 6 -0.18 0.06 0.12 0.05 -0.04 -0.24 0.00 0.02 0.03 25 6 -0.01 0.11 -0.01 -0.06 0.25 -0.06 -0.05 0.04 -0.04 26 6 0.02 0.00 0.01 0.04 -0.03 0.02 -0.01 0.01 0.00 27 6 0.05 0.00 -0.01 0.03 -0.12 -0.03 0.05 -0.05 0.09 28 1 0.01 0.07 -0.01 0.15 0.14 0.03 0.01 0.02 -0.04 29 1 0.04 0.14 0.00 -0.11 0.39 0.15 -0.10 0.02 -0.06 30 1 0.03 -0.03 0.03 0.17 -0.12 0.06 -0.07 0.07 -0.03 31 1 0.07 0.04 -0.03 0.03 -0.16 -0.02 0.03 -0.15 0.10 32 1 -0.14 0.06 0.15 0.02 -0.33 -0.28 0.06 0.02 0.07 33 8 0.03 -0.13 0.00 0.02 -0.14 0.05 -0.01 -0.03 0.00 34 8 -0.06 -0.02 -0.04 -0.02 0.00 0.02 0.03 0.02 0.00 35 8 0.05 -0.04 -0.07 -0.05 0.01 0.09 0.01 -0.01 -0.01 36 1 0.00 -0.18 -0.03 -0.10 -0.05 0.19 -0.01 0.00 0.07 37 8 -0.02 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 38 1 0.00 -0.01 0.00 -0.07 -0.01 0.02 0.00 0.01 0.00 39 6 -0.04 0.02 0.01 -0.03 0.04 0.02 0.00 0.04 0.00 40 8 0.01 -0.04 -0.06 0.02 -0.07 -0.09 0.00 -0.03 -0.04 41 8 0.01 0.02 0.04 0.00 0.03 0.07 0.00 0.03 0.05 42 6 0.16 0.06 -0.04 0.02 0.03 0.00 -0.03 -0.03 -0.01 43 6 -0.17 0.04 -0.06 0.04 0.00 0.05 0.01 0.00 -0.01 44 6 -0.12 0.06 0.11 0.01 -0.01 0.00 0.01 -0.01 -0.02 45 6 0.06 -0.03 0.06 -0.04 0.01 -0.05 0.00 0.00 0.02 46 6 0.21 -0.13 -0.01 0.00 0.00 0.03 -0.01 0.00 0.00 47 1 0.18 0.07 0.02 0.02 0.04 0.01 -0.03 -0.04 -0.04 48 1 -0.10 -0.01 0.22 0.02 0.00 0.00 -0.01 -0.01 -0.04 49 1 0.11 0.06 0.06 -0.07 -0.01 -0.04 -0.02 0.01 0.03 50 1 0.35 -0.14 -0.14 -0.02 0.03 0.08 0.00 0.00 -0.01 51 1 -0.16 -0.01 -0.26 0.05 0.02 0.11 0.01 0.00 0.01 52 8 0.05 -0.02 -0.09 -0.02 0.00 -0.02 -0.01 0.01 0.02 53 8 -0.06 0.01 -0.05 0.04 -0.01 0.03 0.00 0.00 0.00 54 8 0.00 -0.04 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 55 1 0.04 -0.17 0.06 -0.01 0.04 0.00 0.00 0.00 0.00 56 8 -0.02 0.10 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 57 1 0.05 0.04 0.00 -0.02 0.05 0.00 -0.02 -0.02 -0.01 58 6 -0.07 -0.04 -0.05 -0.02 -0.02 -0.01 0.02 0.01 0.01 59 8 -0.02 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 60 8 -0.02 0.04 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 61 6 0.02 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.04 -0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.07 -0.03 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 67 6 -0.04 0.03 -0.02 0.03 -0.02 0.01 0.00 0.00 0.00 68 6 0.04 0.02 0.07 -0.02 0.00 -0.04 0.00 0.00 0.00 69 6 0.03 -0.04 0.02 -0.01 0.02 -0.01 0.00 0.00 0.00 70 1 0.14 -0.02 -0.06 -0.06 0.01 0.03 0.00 0.00 0.00 71 1 -0.07 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 72 1 0.04 0.13 0.12 -0.02 -0.06 -0.06 0.00 -0.01 -0.01 73 1 -0.03 -0.04 -0.02 0.02 0.02 0.02 0.00 0.00 0.00 74 1 0.04 0.01 0.00 -0.03 -0.01 0.01 0.00 0.00 0.00 75 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.03 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 77 1 0.02 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 78 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 -0.09 -0.03 0.00 0.05 0.02 0.00 0.00 0.00 80 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 81 1 0.09 -0.01 -0.09 -0.05 -0.01 0.05 -0.01 0.00 0.01 82 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 83 8 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 84 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 87 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 89 6 -0.01 0.02 -0.02 -0.02 0.04 -0.03 0.00 0.00 -0.01 90 1 0.01 0.00 0.04 0.01 0.02 0.05 0.01 0.00 0.04 91 1 0.02 -0.03 0.05 0.03 -0.04 0.07 0.02 -0.04 0.05 92 1 -0.06 0.11 -0.03 -0.09 0.18 -0.04 -0.04 0.09 -0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 876.4870 880.1352 882.6403 Red. masses -- 1.7204 3.4444 3.8533 Frc consts -- 0.7787 1.5721 1.7687 IR Inten -- 2.8316 21.2115 21.0802 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 0.01 -0.01 3 6 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.03 0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 5 6 0.02 0.14 -0.08 -0.01 -0.02 0.02 0.01 0.01 -0.01 6 1 0.01 -0.01 0.03 0.01 0.00 -0.01 -0.01 0.00 0.01 7 1 0.06 -0.09 -0.05 -0.01 0.01 0.00 0.01 -0.01 0.00 8 1 -0.09 -0.63 0.69 0.01 0.11 -0.10 -0.01 -0.06 0.05 9 1 -0.07 0.00 -0.10 0.02 -0.01 0.01 -0.02 0.01 -0.02 10 8 0.00 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 11 8 -0.02 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 12 8 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.02 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.04 -0.08 0.01 0.00 0.01 0.00 0.00 -0.01 17 8 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.04 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 -0.05 -0.06 0.01 0.02 0.02 0.00 0.00 0.00 21 1 -0.02 0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 22 1 -0.02 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 23 6 0.02 -0.01 -0.01 -0.02 0.00 0.02 0.01 0.00 -0.04 24 6 0.00 0.02 0.01 -0.04 0.03 0.04 0.04 -0.03 -0.01 25 6 -0.02 0.02 -0.02 0.02 -0.03 0.02 -0.02 0.01 -0.02 26 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 27 6 0.03 -0.02 0.03 0.01 0.05 0.00 -0.02 -0.05 0.00 28 1 0.02 0.01 -0.02 -0.05 -0.03 0.01 0.05 0.02 -0.02 29 1 -0.04 0.02 -0.02 0.06 -0.04 0.00 -0.06 -0.01 -0.03 30 1 -0.03 0.02 -0.02 -0.02 -0.01 -0.01 0.01 0.02 0.01 31 1 0.03 -0.03 0.03 0.03 0.11 -0.02 -0.06 -0.14 0.04 32 1 0.03 0.02 0.03 -0.01 0.08 0.07 0.01 -0.06 -0.04 33 8 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 0.01 0.04 0.01 34 8 0.01 0.01 0.00 -0.01 0.01 -0.03 0.01 -0.01 0.03 35 8 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.01 0.00 0.01 36 1 -0.01 0.00 0.03 0.04 0.07 -0.03 -0.03 -0.03 0.05 37 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 38 1 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 39 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 40 8 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 41 8 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 42 6 -0.01 -0.01 -0.01 0.03 -0.01 0.01 -0.07 -0.08 0.16 43 6 0.01 0.01 0.00 0.02 0.12 0.00 -0.13 0.06 -0.09 44 6 0.00 -0.01 -0.01 -0.04 0.00 -0.03 -0.02 0.08 0.16 45 6 -0.01 0.00 0.01 -0.03 -0.02 -0.03 0.07 -0.01 -0.09 46 6 0.01 -0.01 0.01 0.10 -0.08 0.03 -0.08 0.09 -0.03 47 1 -0.01 -0.02 -0.03 0.01 -0.01 -0.01 -0.13 0.00 0.25 48 1 -0.02 -0.01 -0.03 -0.06 -0.04 0.00 0.14 0.05 0.37 49 1 -0.03 0.01 0.01 -0.13 0.01 0.00 0.33 -0.08 -0.16 50 1 0.02 -0.01 0.00 0.19 -0.04 0.01 -0.14 0.15 0.11 51 1 0.01 0.01 0.02 -0.03 0.11 0.00 -0.17 -0.02 -0.37 52 8 -0.01 0.00 0.01 -0.05 0.00 -0.03 0.14 -0.01 -0.12 53 8 0.01 0.00 0.01 0.08 -0.04 0.08 -0.05 -0.04 0.01 54 8 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 -0.07 0.02 55 1 0.00 0.00 0.00 0.00 -0.07 0.05 0.01 -0.05 -0.03 56 8 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 -0.06 0.01 57 1 -0.01 -0.01 -0.01 0.02 0.05 0.01 0.03 0.09 0.04 58 6 0.01 0.01 0.00 0.01 0.01 -0.01 0.02 0.06 0.07 59 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 -0.04 -0.06 60 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.02 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.05 63 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 0.01 0.04 64 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.09 0.13 -0.04 65 6 -0.01 0.00 0.00 -0.03 0.03 0.01 0.08 -0.01 0.00 66 6 0.00 -0.01 0.01 -0.02 -0.08 0.08 0.00 -0.03 0.03 67 6 0.01 -0.01 0.01 0.18 -0.10 0.06 0.08 -0.03 0.02 68 6 -0.01 0.00 -0.02 -0.09 0.05 -0.18 0.00 0.06 -0.02 69 6 0.00 0.00 0.00 -0.03 0.05 0.05 0.01 0.03 -0.01 70 1 -0.01 0.01 0.00 -0.03 0.05 0.01 0.11 -0.02 -0.04 71 1 0.03 0.00 -0.01 0.37 0.03 -0.09 0.15 -0.01 -0.06 72 1 -0.01 -0.02 -0.02 -0.10 -0.13 -0.24 -0.01 0.03 -0.01 73 1 0.00 0.01 0.02 -0.01 0.13 0.28 0.01 0.07 0.08 74 1 -0.02 0.00 0.01 -0.24 0.00 0.14 -0.08 0.00 0.04 75 8 0.00 0.00 0.00 0.02 0.02 -0.01 -0.01 0.01 0.02 76 8 -0.01 0.00 0.00 -0.10 0.02 -0.05 -0.04 0.01 -0.03 77 1 -0.01 0.01 0.00 -0.12 0.06 -0.06 -0.04 0.02 -0.01 78 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 -0.01 79 1 0.00 0.03 0.01 -0.03 0.31 0.14 -0.01 0.09 0.04 80 8 0.00 0.00 0.00 0.03 -0.01 -0.01 -0.01 -0.01 0.02 81 1 -0.02 0.00 0.02 -0.20 -0.05 0.21 0.01 -0.01 0.00 82 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 83 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 85 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.03 0.02 0.01 -0.02 -0.02 0.00 87 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 88 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 89 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 0.01 90 1 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.01 0.01 91 1 0.01 -0.02 0.02 -0.01 0.01 -0.01 0.01 -0.02 0.01 92 1 -0.02 0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 898.1024 900.7876 912.5810 Red. masses -- 3.5261 3.5453 3.8820 Frc consts -- 1.6757 1.6949 1.9048 IR Inten -- 12.8814 24.5444 63.0540 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 2 6 0.00 0.06 -0.03 -0.01 0.08 -0.03 0.00 0.05 -0.01 3 6 0.01 0.01 0.01 0.00 0.01 0.00 -0.02 0.02 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 5 6 0.02 0.01 -0.01 0.03 0.01 -0.02 0.04 -0.01 -0.03 6 1 0.05 -0.03 0.05 0.05 -0.03 0.06 -0.03 0.00 0.03 7 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.02 0.04 8 1 0.02 -0.06 0.08 0.03 -0.09 0.11 0.03 -0.09 0.03 9 1 -0.05 0.03 -0.09 -0.07 0.04 -0.11 -0.04 0.03 -0.05 10 8 -0.02 -0.03 -0.01 -0.04 -0.04 -0.01 -0.04 -0.02 0.00 11 8 0.02 -0.01 0.03 0.03 -0.01 0.04 0.03 -0.01 0.03 12 8 0.00 -0.02 0.02 0.00 -0.02 0.03 0.00 -0.01 0.02 13 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.02 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 23 6 -0.04 0.02 0.08 -0.04 0.03 0.09 -0.01 0.04 0.01 24 6 -0.01 0.04 -0.04 0.01 0.01 -0.08 0.01 -0.06 -0.05 25 6 0.09 0.01 0.07 0.11 0.04 0.07 0.04 0.04 0.02 26 6 -0.01 -0.06 -0.07 0.00 -0.07 -0.08 0.01 -0.01 0.00 27 6 0.01 0.15 -0.05 -0.01 0.15 -0.07 -0.05 0.02 -0.06 28 1 -0.13 -0.03 0.04 -0.12 -0.01 0.05 0.01 0.05 0.01 29 1 0.21 0.10 0.16 0.22 0.16 0.21 0.05 0.08 0.08 30 1 0.06 -0.18 -0.03 0.11 -0.22 -0.01 0.11 -0.10 0.03 31 1 0.06 0.43 -0.08 0.03 0.45 -0.09 -0.09 0.05 -0.02 32 1 0.00 0.03 -0.04 -0.03 -0.05 -0.11 -0.07 -0.14 -0.12 33 8 -0.03 -0.06 -0.02 -0.02 -0.05 -0.01 0.02 0.02 0.01 34 8 0.00 0.00 -0.01 0.00 -0.02 0.01 -0.03 -0.04 0.03 35 8 -0.02 0.00 0.00 -0.03 0.00 0.03 -0.02 0.01 0.03 36 1 0.03 0.06 -0.10 0.01 -0.01 -0.13 -0.02 -0.09 -0.07 37 8 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 38 1 -0.06 -0.04 0.06 -0.07 -0.05 0.06 -0.01 -0.01 0.01 39 6 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.02 -0.01 40 8 0.00 0.01 0.03 0.00 0.01 0.03 -0.01 0.02 0.02 41 8 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.02 -0.03 42 6 0.01 -0.02 0.04 0.01 0.03 0.00 0.01 0.09 -0.02 43 6 -0.02 0.02 0.06 -0.02 -0.04 0.00 0.05 0.01 -0.14 44 6 -0.01 0.01 0.03 0.02 0.00 0.02 -0.01 0.01 -0.03 45 6 -0.03 -0.01 -0.09 0.01 0.00 -0.01 0.06 -0.01 0.11 46 6 0.02 -0.02 0.07 -0.05 0.03 0.00 -0.05 0.01 -0.13 47 1 -0.05 0.00 0.03 0.03 0.03 0.02 0.11 0.09 0.09 48 1 0.08 0.02 0.11 0.06 0.02 0.04 -0.13 -0.03 -0.13 49 1 -0.07 -0.02 -0.08 0.06 -0.02 -0.03 0.20 -0.01 0.07 50 1 0.04 0.07 0.16 -0.11 0.01 0.04 -0.14 -0.17 -0.30 51 1 -0.02 0.03 0.10 0.01 -0.04 -0.03 0.02 -0.03 -0.27 52 8 0.02 0.00 -0.09 0.03 -0.01 0.01 -0.03 -0.02 0.15 53 8 0.04 -0.03 0.02 -0.04 0.02 -0.02 -0.04 0.01 -0.03 54 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.02 55 1 -0.01 0.02 0.00 -0.01 0.04 -0.02 0.02 -0.08 0.03 56 8 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.01 0.03 -0.02 57 1 0.05 0.08 0.04 0.03 0.00 0.02 -0.04 -0.07 -0.04 58 6 -0.01 0.00 0.01 -0.02 -0.02 -0.01 0.01 -0.02 -0.01 59 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 60 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 61 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 63 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 64 1 -0.02 0.03 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 65 6 -0.13 0.05 -0.12 0.13 -0.04 0.14 -0.02 -0.09 -0.14 66 6 0.02 -0.01 -0.01 -0.01 0.02 -0.02 0.00 0.01 0.10 67 6 0.00 0.04 -0.03 -0.04 -0.03 0.03 0.10 0.00 -0.02 68 6 0.05 0.01 0.07 -0.04 -0.03 -0.06 0.02 0.08 0.04 69 6 0.07 0.02 -0.11 -0.07 0.00 0.08 0.01 -0.08 0.04 70 1 -0.28 -0.04 0.01 0.26 0.05 0.03 0.02 -0.15 -0.20 71 1 0.00 0.01 -0.04 -0.08 -0.02 0.07 0.22 0.04 -0.14 72 1 0.01 0.09 0.13 0.00 -0.12 -0.12 -0.01 0.21 0.12 73 1 0.30 -0.08 -0.25 -0.25 0.08 0.18 -0.13 -0.03 0.10 74 1 0.08 -0.09 -0.12 -0.03 0.07 0.07 -0.10 0.04 0.12 75 8 -0.02 -0.04 0.10 0.01 0.02 -0.09 0.02 0.04 0.01 76 8 -0.02 0.00 -0.02 0.04 0.00 0.04 -0.06 0.01 -0.05 77 1 -0.01 0.01 0.01 0.03 -0.03 0.01 -0.09 0.05 -0.08 78 8 0.00 -0.02 0.00 0.00 0.02 0.01 0.00 -0.03 -0.01 79 1 0.00 -0.07 -0.03 0.00 0.01 0.01 0.00 0.08 0.03 80 8 -0.05 0.00 0.03 0.04 0.00 -0.03 -0.02 -0.02 0.01 81 1 0.04 -0.01 -0.06 -0.02 0.00 0.03 0.00 0.04 -0.01 82 6 0.08 -0.08 0.07 -0.09 0.09 -0.07 0.09 -0.06 0.03 83 8 -0.01 0.03 0.01 0.01 -0.03 -0.01 0.00 0.05 0.04 84 8 0.00 0.04 -0.01 0.00 -0.05 0.00 0.01 0.05 0.01 85 6 -0.02 -0.02 -0.01 0.03 0.02 0.01 -0.06 -0.04 0.00 86 1 -0.03 -0.01 -0.01 0.04 0.02 0.01 -0.10 -0.07 -0.02 87 1 -0.02 -0.02 -0.01 0.03 0.02 0.01 -0.04 -0.04 -0.02 88 1 -0.02 -0.01 -0.01 0.02 0.01 0.01 0.00 -0.01 -0.02 89 6 -0.01 0.02 0.00 -0.01 0.02 0.00 0.01 -0.01 0.01 90 1 -0.02 0.01 -0.03 -0.02 0.01 -0.04 0.00 0.00 -0.02 91 1 -0.02 0.04 -0.04 -0.03 0.05 -0.05 -0.01 0.02 -0.03 92 1 0.02 -0.05 0.00 0.03 -0.07 0.01 0.03 -0.06 0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 920.5637 927.2307 929.5861 Red. masses -- 4.2020 3.4181 3.2373 Frc consts -- 2.0980 1.7314 1.6482 IR Inten -- 2.1421 9.4310 11.2279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.04 0.00 -0.01 -0.02 0.00 0.00 2 6 -0.01 -0.06 0.03 -0.02 0.13 0.05 0.00 -0.07 -0.02 3 6 0.13 -0.12 -0.05 0.12 -0.14 -0.10 -0.04 0.05 0.04 4 6 -0.07 -0.01 -0.07 -0.09 -0.01 -0.06 0.03 0.00 0.02 5 6 -0.14 0.09 0.16 -0.04 0.11 0.15 0.00 -0.04 -0.05 6 1 0.34 -0.15 -0.06 0.42 -0.24 -0.02 -0.14 0.09 0.00 7 1 0.00 -0.09 -0.17 -0.08 -0.02 -0.07 0.04 0.00 0.01 8 1 0.00 0.36 0.13 0.12 0.25 0.32 -0.05 -0.07 -0.12 9 1 -0.01 -0.02 0.07 -0.13 0.11 -0.03 0.05 -0.05 0.02 10 8 0.12 0.00 -0.01 0.00 -0.08 -0.02 0.02 0.04 0.01 11 8 -0.10 0.04 -0.04 0.00 0.00 0.04 -0.02 0.00 -0.02 12 8 -0.01 0.04 -0.03 -0.01 0.02 0.01 0.00 0.00 -0.01 13 1 -0.02 -0.02 0.06 -0.05 -0.06 0.15 0.02 0.03 -0.06 14 8 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 15 1 0.00 -0.06 0.03 0.00 -0.13 0.04 0.00 0.05 -0.01 16 6 0.01 -0.01 -0.01 0.00 -0.02 -0.03 0.00 0.01 0.01 17 8 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 8 0.01 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.01 0.01 0.01 0.02 0.02 0.00 -0.01 -0.01 20 1 0.01 0.03 0.03 -0.01 0.00 0.00 0.01 0.00 0.00 21 1 0.01 0.00 0.00 0.00 0.03 0.03 0.00 -0.01 -0.01 22 1 0.01 0.00 0.00 0.00 0.03 0.02 0.00 -0.01 -0.01 23 6 0.00 -0.06 0.05 0.03 0.04 -0.06 -0.03 -0.01 0.04 24 6 0.00 0.08 -0.04 0.00 -0.06 0.01 0.00 0.02 -0.03 25 6 -0.03 0.03 -0.03 0.03 0.00 0.02 -0.01 0.03 -0.01 26 6 0.00 -0.06 -0.05 0.01 0.01 0.02 0.01 -0.02 -0.02 27 6 0.16 0.06 0.12 -0.12 -0.04 -0.08 0.09 0.04 0.05 28 1 -0.13 -0.13 -0.01 0.13 0.09 -0.01 -0.11 -0.06 0.00 29 1 0.01 0.10 0.05 0.01 -0.01 0.00 0.00 0.07 0.04 30 1 -0.12 0.02 -0.09 0.10 -0.05 0.04 -0.04 -0.01 -0.03 31 1 0.34 0.21 -0.06 -0.17 -0.12 -0.03 0.15 0.12 -0.01 32 1 0.06 0.14 0.00 -0.05 -0.11 -0.03 -0.01 0.02 -0.03 33 8 -0.09 -0.07 -0.05 0.05 0.03 0.04 -0.04 -0.03 -0.03 34 8 0.07 0.00 0.04 -0.04 -0.01 -0.01 0.02 -0.02 0.05 35 8 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 36 1 -0.03 -0.05 0.03 0.01 0.00 -0.03 -0.02 -0.05 0.01 37 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 38 1 -0.08 -0.03 0.07 0.00 0.01 -0.01 -0.03 -0.02 0.03 39 6 0.01 0.02 0.02 -0.03 -0.01 -0.01 0.02 0.00 0.00 40 8 0.01 -0.05 -0.02 -0.01 0.03 0.01 0.00 -0.02 0.00 41 8 -0.01 0.02 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 42 6 -0.03 -0.01 -0.01 0.00 0.04 0.03 -0.06 0.07 0.06 43 6 0.01 -0.01 -0.04 0.01 0.02 -0.03 0.06 0.02 -0.11 44 6 0.01 0.00 0.01 -0.03 0.01 -0.01 -0.07 0.04 -0.01 45 6 0.02 0.01 0.02 0.01 -0.02 0.02 0.05 -0.03 0.06 46 6 -0.06 0.03 -0.02 0.03 -0.03 -0.05 0.00 -0.04 -0.13 47 1 -0.02 -0.02 -0.02 0.01 0.07 0.10 -0.05 0.13 0.23 48 1 0.00 0.00 0.00 -0.08 -0.01 -0.04 -0.20 -0.02 -0.09 49 1 0.08 -0.01 0.00 0.04 -0.01 0.02 0.19 -0.03 0.02 50 1 -0.14 -0.01 0.00 0.06 -0.09 -0.14 -0.07 -0.23 -0.32 51 1 0.01 -0.02 -0.08 -0.01 0.00 -0.07 0.01 -0.03 -0.26 52 8 0.01 0.00 0.04 -0.01 -0.01 0.02 -0.01 -0.02 0.08 53 8 -0.03 0.01 -0.02 0.02 -0.02 0.03 0.01 -0.03 0.04 54 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.04 0.02 55 1 0.00 0.01 -0.01 0.01 -0.07 0.03 0.03 -0.14 0.06 56 8 0.00 -0.02 0.00 0.00 0.03 -0.01 -0.01 0.05 -0.01 57 1 -0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.03 0.00 -0.03 58 6 0.01 0.01 0.00 0.00 0.01 0.02 0.03 0.03 0.06 59 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.03 -0.02 60 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.02 61 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.04 -0.03 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 63 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 64 1 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.04 0.07 -0.03 65 6 0.02 -0.06 -0.05 -0.02 0.09 0.04 -0.03 0.14 0.07 66 6 0.00 0.02 0.04 0.00 -0.03 -0.04 0.01 -0.05 -0.07 67 6 0.03 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.00 0.01 68 6 0.01 0.03 0.02 -0.02 -0.03 -0.01 -0.02 -0.04 -0.01 69 6 -0.02 -0.04 0.02 0.03 0.04 -0.02 0.06 0.06 -0.04 70 1 0.06 -0.08 -0.09 -0.07 0.10 0.10 -0.10 0.16 0.16 71 1 0.07 0.00 -0.05 -0.06 0.00 0.04 -0.09 0.00 0.06 72 1 0.01 0.07 0.04 -0.01 -0.06 -0.03 -0.01 -0.08 -0.04 73 1 -0.13 0.01 0.08 0.18 -0.02 -0.11 0.29 -0.04 -0.17 74 1 -0.04 0.05 0.07 0.04 -0.07 -0.09 0.06 -0.11 -0.14 75 8 0.01 0.03 -0.01 -0.01 -0.03 0.03 -0.02 -0.05 0.05 76 8 -0.02 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.02 77 1 -0.03 0.02 -0.03 0.03 -0.02 0.03 0.04 -0.02 0.04 78 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 79 1 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 80 8 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.02 0.01 -0.01 81 1 0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 0.06 0.02 82 6 0.03 -0.01 0.00 -0.03 0.01 0.01 -0.05 0.02 0.01 83 8 0.00 0.02 0.02 0.00 -0.02 -0.03 -0.01 -0.04 -0.04 84 8 0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.01 -0.03 -0.02 85 6 -0.03 -0.02 0.00 0.03 0.02 0.00 0.05 0.03 0.00 86 1 -0.05 -0.03 -0.01 0.05 0.04 0.01 0.08 0.06 0.02 87 1 -0.02 -0.02 -0.01 0.02 0.02 0.01 0.03 0.03 0.02 88 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 89 6 -0.03 0.05 -0.03 0.02 -0.03 0.02 -0.01 0.02 -0.01 90 1 -0.01 0.02 0.02 0.01 -0.02 0.00 -0.01 0.01 0.00 91 1 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 0.01 0.00 92 1 -0.04 0.09 -0.03 0.03 -0.05 0.02 -0.01 0.01 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 952.4769 958.5888 961.3769 Red. masses -- 3.4898 4.3257 5.3343 Frc consts -- 1.8653 2.3419 2.9048 IR Inten -- 29.9048 8.4912 13.4303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.06 -0.03 -0.04 -0.05 -0.02 2 6 0.00 0.00 0.00 -0.01 -0.08 -0.08 -0.05 -0.10 -0.06 3 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.09 -0.02 0.04 0.07 -0.02 0.02 5 6 0.00 0.00 0.00 -0.15 0.02 -0.01 -0.14 0.02 0.01 6 1 -0.01 0.00 0.00 -0.29 0.09 -0.06 -0.18 0.07 -0.04 7 1 0.01 0.00 0.00 0.18 -0.11 -0.09 0.16 -0.11 -0.12 8 1 -0.01 0.00 -0.01 -0.24 -0.05 -0.08 -0.19 0.01 -0.07 9 1 0.00 0.00 0.00 -0.12 0.01 -0.05 -0.14 -0.02 -0.03 10 8 0.00 0.00 0.00 0.16 0.04 0.03 0.15 0.05 0.02 11 8 0.00 0.00 0.00 -0.04 0.03 0.05 -0.06 0.05 0.04 12 8 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.01 0.00 13 1 0.00 0.00 0.00 -0.01 -0.03 0.03 0.01 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 0.01 0.14 -0.03 0.01 0.13 -0.02 16 6 0.00 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.01 -0.01 17 8 0.00 0.00 0.00 -0.06 -0.03 -0.03 -0.04 -0.02 -0.02 18 8 0.00 0.00 0.00 0.06 0.01 0.01 0.04 0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.05 0.05 0.00 0.03 0.03 20 1 0.00 0.00 0.00 0.03 0.11 0.10 0.02 0.08 0.07 21 1 0.00 0.00 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 22 1 0.00 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 23 6 0.00 0.01 0.00 0.17 -0.07 -0.09 -0.05 0.19 -0.06 24 6 0.00 -0.01 -0.01 0.02 0.01 -0.04 -0.03 -0.06 0.03 25 6 0.00 0.01 -0.01 0.13 -0.05 0.09 -0.03 0.15 -0.04 26 6 0.00 -0.01 0.00 -0.08 -0.02 -0.06 0.08 -0.08 -0.05 27 6 0.01 0.00 0.01 -0.18 0.00 0.01 0.03 0.02 0.04 28 1 -0.01 0.00 0.00 0.29 -0.06 -0.01 -0.07 0.23 -0.09 29 1 0.00 0.02 0.01 0.26 0.03 0.18 -0.04 0.18 0.00 30 1 0.00 -0.01 0.00 -0.04 0.02 -0.07 0.12 -0.15 -0.02 31 1 0.01 0.01 0.00 -0.30 0.15 0.14 -0.06 -0.11 0.13 32 1 -0.01 -0.02 -0.02 -0.05 -0.02 -0.08 0.02 -0.20 0.06 33 8 0.00 0.00 0.00 0.02 0.02 0.03 0.05 -0.08 0.04 34 8 0.02 -0.01 0.00 -0.05 -0.01 -0.02 0.02 0.01 0.00 35 8 -0.01 0.00 0.01 -0.02 0.01 0.02 -0.02 -0.02 0.02 36 1 -0.01 -0.05 -0.01 0.06 0.05 -0.20 -0.05 -0.06 0.09 37 8 0.00 0.00 0.00 0.04 0.03 -0.02 -0.02 -0.02 0.01 38 1 -0.01 0.00 0.01 -0.07 0.00 0.03 -0.16 -0.08 0.14 39 6 0.00 0.00 0.00 -0.10 -0.02 0.07 -0.03 0.02 -0.13 40 8 0.00 0.00 0.00 0.04 -0.06 -0.04 -0.09 0.20 0.04 41 8 0.00 0.00 0.00 0.01 0.07 0.05 0.02 -0.10 -0.08 42 6 0.10 -0.08 -0.13 0.03 0.05 0.01 -0.02 -0.05 0.00 43 6 -0.10 0.12 -0.09 -0.01 0.00 0.00 0.00 0.00 0.02 44 6 0.11 0.02 -0.04 0.00 0.00 0.00 -0.01 -0.01 -0.01 45 6 0.02 0.04 0.04 0.00 -0.02 -0.01 -0.01 0.01 0.01 46 6 -0.08 0.12 0.05 -0.03 -0.03 0.01 0.04 0.02 -0.01 47 1 0.22 -0.22 -0.31 0.04 0.06 0.03 -0.03 -0.05 -0.02 48 1 0.23 0.01 0.09 0.02 0.01 0.01 -0.02 -0.01 -0.02 49 1 0.01 0.02 0.05 0.02 -0.01 -0.02 -0.04 0.01 0.02 50 1 -0.14 0.24 0.24 -0.03 -0.05 -0.02 0.09 0.06 0.00 51 1 -0.19 0.05 -0.29 0.00 0.00 -0.03 0.00 0.01 0.07 52 8 -0.01 0.00 0.07 0.00 -0.01 0.01 -0.01 0.01 -0.02 53 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 8 -0.01 -0.07 0.05 0.00 0.00 0.00 0.00 0.01 0.00 55 1 -0.03 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 0.00 57 1 -0.01 -0.11 0.00 0.02 0.02 0.01 -0.01 -0.02 -0.01 58 6 -0.01 -0.04 -0.12 -0.02 -0.02 -0.01 0.01 0.02 0.01 59 8 -0.07 0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 60 8 -0.01 0.01 0.04 0.01 0.00 0.00 -0.01 0.00 0.00 61 6 0.05 -0.08 0.05 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.05 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.09 -0.16 0.06 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 0.14 0.03 0.00 0.01 0.00 0.00 -0.01 0.00 66 6 -0.01 -0.10 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 67 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.05 -0.02 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 70 1 -0.03 0.19 0.08 0.00 0.01 0.00 0.00 -0.02 -0.01 71 1 0.09 0.06 -0.06 0.01 0.01 -0.01 -0.01 -0.01 0.01 72 1 -0.01 0.11 0.05 0.00 0.01 0.01 0.00 -0.02 -0.01 73 1 0.24 -0.13 -0.17 0.01 -0.01 -0.01 -0.02 0.02 0.02 74 1 -0.02 -0.13 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 75 8 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 76 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.04 0.02 -0.04 -0.01 0.00 -0.01 0.01 0.00 0.01 78 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.01 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 82 6 -0.04 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 83 8 -0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 84 8 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.07 0.05 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 87 1 0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 -0.03 0.05 -0.04 0.12 -0.21 0.12 90 1 0.00 0.00 0.00 0.00 0.02 0.04 0.06 -0.12 -0.02 91 1 0.00 0.00 0.00 0.01 -0.01 0.05 0.02 -0.08 -0.03 92 1 0.01 -0.01 0.00 -0.08 0.16 -0.05 0.16 -0.31 0.12 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 980.1797 988.5723 1007.9623 Red. masses -- 3.0586 5.4874 4.2153 Frc consts -- 1.7313 3.1596 2.5233 IR Inten -- 33.9018 37.3743 99.8892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.09 0.06 0.00 0.01 0.00 2 6 0.00 0.00 0.00 -0.03 -0.09 -0.11 0.10 0.06 0.05 3 6 0.00 0.00 0.00 0.10 0.12 0.09 -0.03 -0.08 0.01 4 6 0.00 0.00 0.00 -0.07 -0.01 -0.14 -0.04 0.00 0.05 5 6 0.00 0.00 0.00 0.01 -0.03 0.07 0.07 -0.02 -0.05 6 1 -0.01 0.00 0.00 0.19 0.08 0.12 0.03 -0.08 0.01 7 1 0.00 0.00 0.00 0.01 -0.14 -0.28 -0.10 0.13 0.17 8 1 0.00 0.00 0.00 0.08 0.20 -0.07 0.05 -0.10 0.01 9 1 0.00 0.00 0.00 -0.15 -0.20 -0.28 0.38 -0.01 0.13 10 8 0.00 0.00 0.00 0.06 -0.03 -0.06 -0.09 -0.03 0.00 11 8 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.04 -0.14 12 8 0.00 0.00 0.00 -0.03 -0.06 0.05 0.02 0.06 -0.05 13 1 0.00 0.00 0.00 0.03 0.08 -0.20 0.03 -0.02 0.05 14 8 0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 0.03 -0.02 15 1 0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 -0.16 0.03 16 6 0.00 0.00 0.00 -0.08 0.12 0.11 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.10 0.19 0.17 0.00 -0.01 -0.01 18 8 0.00 0.00 0.00 -0.05 -0.04 -0.03 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 -0.04 -0.25 -0.23 0.00 0.01 0.01 20 1 0.00 0.00 0.00 -0.02 -0.21 -0.19 -0.01 -0.01 -0.01 21 1 0.00 0.00 0.00 -0.06 -0.12 -0.14 0.00 0.01 0.01 22 1 0.00 0.00 0.00 -0.06 -0.15 -0.11 0.00 0.01 0.01 23 6 0.00 0.00 0.00 0.04 0.00 -0.04 0.04 -0.08 -0.06 24 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.06 -0.03 25 6 0.00 0.00 0.00 0.06 0.01 0.03 0.07 0.01 0.02 26 6 0.00 0.00 0.00 -0.04 -0.01 -0.04 -0.07 -0.04 -0.06 27 6 -0.01 0.00 0.00 -0.06 0.01 0.05 -0.02 0.02 0.20 28 1 0.01 0.00 0.00 0.06 -0.02 -0.02 0.04 -0.26 0.03 29 1 0.01 0.00 0.01 0.12 0.06 0.09 0.23 0.13 0.16 30 1 0.00 0.00 0.00 -0.05 0.03 -0.06 -0.26 0.19 -0.15 31 1 -0.01 0.01 0.00 -0.12 0.05 0.12 0.01 0.06 0.17 32 1 -0.02 -0.01 -0.01 0.00 -0.06 -0.01 0.09 -0.04 0.02 33 8 0.00 0.00 0.00 0.02 -0.01 0.03 0.04 -0.06 0.07 34 8 0.00 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.03 -0.04 35 8 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.03 36 1 0.00 0.00 0.00 0.02 0.01 -0.08 0.02 0.02 -0.10 37 8 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.02 -0.01 38 1 0.00 0.00 0.00 -0.05 -0.01 0.03 -0.10 -0.02 0.06 39 6 0.00 0.00 0.00 -0.04 0.01 -0.01 -0.08 0.07 -0.06 40 8 0.00 -0.01 0.00 -0.01 0.03 -0.02 -0.06 0.12 -0.07 41 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.03 0.04 42 6 0.04 -0.03 -0.02 0.01 0.02 0.00 0.01 0.08 0.00 43 6 0.01 0.12 -0.08 -0.01 0.00 0.00 -0.02 0.00 -0.01 44 6 0.02 0.05 -0.03 0.00 0.00 0.00 0.02 0.01 0.00 45 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.02 46 6 -0.01 0.02 0.00 -0.01 -0.01 0.01 -0.08 -0.07 0.04 47 1 0.07 -0.06 -0.04 0.02 0.02 0.00 0.02 0.07 -0.01 48 1 0.03 0.01 0.03 0.02 0.01 0.01 0.08 0.03 0.04 49 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 50 1 -0.01 0.06 0.05 -0.01 -0.02 0.00 -0.10 -0.12 -0.01 51 1 -0.11 0.05 -0.22 -0.01 0.00 -0.01 0.00 -0.01 -0.08 52 8 -0.04 0.00 0.03 0.00 -0.01 0.00 0.02 -0.03 0.02 53 8 0.04 -0.08 0.08 0.00 0.00 0.00 0.01 0.00 0.01 54 8 0.00 -0.07 0.04 0.00 0.00 0.00 0.00 -0.02 0.01 55 1 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 56 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 57 1 -0.01 -0.02 0.00 0.01 0.00 0.00 0.01 0.04 0.01 58 6 0.01 -0.01 -0.04 -0.01 -0.01 0.00 -0.03 -0.03 0.00 59 8 -0.03 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.00 60 8 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.00 61 6 0.02 -0.03 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 62 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 63 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 64 1 0.03 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.01 -0.10 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.02 0.15 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.08 -0.03 0.10 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.02 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.01 0.15 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 70 1 -0.04 -0.23 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 71 1 -0.32 -0.21 0.28 -0.01 -0.01 0.01 0.00 0.00 0.00 72 1 -0.01 -0.34 -0.16 0.00 -0.01 0.00 0.00 0.00 0.00 73 1 -0.07 0.29 0.27 0.00 0.01 0.01 0.00 0.01 0.00 74 1 0.09 0.12 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 75 8 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.06 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.16 -0.10 0.22 0.00 0.00 0.01 0.00 0.00 0.00 78 8 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 80 8 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.09 0.02 0.06 0.00 0.00 0.00 0.01 0.01 -0.01 82 6 0.05 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.02 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 85 6 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.08 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.01 0.00 0.02 -0.04 0.02 0.08 -0.16 0.05 90 1 0.00 0.00 0.00 0.02 -0.02 0.01 0.08 -0.10 0.08 91 1 0.00 0.00 0.00 0.01 -0.04 0.02 0.06 -0.15 0.08 92 1 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.01 0.04 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 1021.2274 1031.7434 1033.8036 Red. masses -- 3.9749 4.8322 4.8747 Frc consts -- 2.4424 3.0306 3.0695 IR Inten -- 79.8323 265.5176 488.2058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.01 2 6 -0.05 -0.02 -0.01 0.01 0.01 0.00 0.02 0.14 0.10 3 6 0.01 0.03 -0.01 0.00 0.00 0.00 -0.10 -0.08 -0.04 4 6 0.02 0.00 -0.03 0.00 0.00 0.01 0.04 -0.08 0.12 5 6 -0.02 0.01 0.02 0.00 0.00 0.00 -0.08 0.02 -0.05 6 1 -0.01 0.03 0.00 -0.02 0.00 0.00 -0.14 -0.08 -0.02 7 1 0.04 -0.05 -0.07 0.00 0.00 0.01 0.01 0.04 0.20 8 1 -0.01 0.04 0.00 -0.01 -0.01 0.00 -0.27 -0.22 -0.11 9 1 -0.17 0.01 -0.04 0.01 0.01 0.00 0.15 0.10 0.14 10 8 0.03 0.02 0.00 0.00 -0.01 0.00 0.10 -0.14 -0.06 11 8 0.01 0.02 0.05 0.00 0.00 0.00 0.01 -0.01 -0.04 12 8 -0.01 -0.02 0.02 0.00 0.00 0.00 0.04 0.05 -0.05 13 1 0.00 0.00 -0.02 0.00 0.00 0.01 -0.05 -0.05 0.16 14 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.02 0.06 -0.04 15 1 0.00 0.08 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 16 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.05 0.05 17 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 0.09 0.08 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.03 -0.10 -0.09 20 1 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 21 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 -0.07 -0.08 22 1 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.09 -0.06 23 6 -0.04 0.04 0.04 0.02 0.05 0.03 0.04 0.18 0.01 24 6 0.11 0.06 0.02 -0.02 0.07 -0.02 -0.12 0.09 -0.07 25 6 -0.07 -0.03 -0.01 -0.02 -0.05 0.01 -0.04 -0.06 0.00 26 6 0.01 0.03 0.02 0.00 0.01 0.01 0.03 0.00 0.01 27 6 0.04 -0.04 -0.09 -0.04 -0.02 -0.01 -0.07 -0.02 0.05 28 1 0.00 0.14 0.02 0.08 0.10 0.04 0.12 0.39 -0.03 29 1 -0.21 -0.15 -0.13 0.02 -0.04 0.01 0.04 0.01 0.06 30 1 0.06 -0.05 0.05 -0.02 0.04 0.00 -0.03 0.09 -0.02 31 1 0.05 -0.10 -0.10 -0.06 -0.08 0.02 -0.14 -0.26 0.11 32 1 0.27 0.17 0.14 0.05 0.15 0.04 0.00 0.19 0.02 33 8 0.00 -0.03 0.00 0.01 -0.05 0.01 0.01 -0.09 0.01 34 8 0.00 0.10 -0.09 0.01 0.03 -0.03 0.11 0.02 0.03 35 8 0.03 0.00 -0.03 0.01 0.00 -0.03 0.02 0.00 -0.02 36 1 0.02 0.07 0.06 -0.01 -0.02 0.04 -0.01 -0.04 0.03 37 8 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 38 1 0.08 0.02 -0.05 0.02 0.01 -0.02 -0.03 -0.01 0.03 39 6 0.03 0.00 -0.02 -0.01 -0.01 -0.01 0.01 -0.07 0.02 40 8 -0.01 0.01 0.01 -0.01 0.02 0.00 0.04 -0.06 0.06 41 8 0.00 -0.03 -0.02 0.01 -0.01 -0.01 0.01 -0.05 -0.06 42 6 0.03 0.21 -0.01 0.02 0.00 0.01 -0.06 0.01 -0.03 43 6 -0.04 0.00 -0.02 0.28 -0.05 -0.14 -0.05 -0.01 0.01 44 6 0.07 0.05 0.00 -0.07 0.08 0.17 0.00 0.00 -0.02 45 6 -0.03 -0.02 -0.06 0.03 0.06 -0.15 0.01 0.01 0.02 46 6 -0.19 -0.19 0.13 0.03 -0.05 0.13 -0.03 0.00 0.01 47 1 0.03 0.16 -0.10 -0.15 0.05 -0.12 -0.03 -0.01 -0.03 48 1 0.24 0.10 0.13 -0.21 0.04 0.04 0.02 0.01 -0.01 49 1 -0.14 0.04 -0.02 0.32 0.10 -0.21 -0.02 0.01 0.03 50 1 -0.28 -0.34 0.01 0.05 0.11 0.33 -0.03 -0.03 -0.04 51 1 0.01 -0.04 -0.24 0.13 -0.08 -0.12 0.01 -0.01 -0.06 52 8 0.05 -0.08 0.05 -0.17 0.08 0.02 0.04 -0.02 0.02 53 8 0.03 0.00 0.02 -0.14 -0.01 -0.07 0.04 0.01 0.02 54 8 0.00 -0.06 0.02 0.01 -0.04 0.00 0.00 0.00 0.00 55 1 -0.03 0.08 -0.05 -0.03 0.06 -0.01 0.01 -0.04 0.01 56 8 0.00 0.02 0.01 -0.01 -0.10 0.02 0.00 0.00 0.00 57 1 -0.06 0.09 -0.01 0.08 0.33 0.10 0.02 0.00 0.01 58 6 -0.07 -0.07 0.00 0.01 -0.01 -0.02 0.01 0.01 0.01 59 8 0.03 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 60 8 0.03 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 61 6 -0.02 0.03 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 62 1 -0.01 0.03 -0.01 0.02 0.00 0.00 -0.01 0.01 0.00 63 1 -0.01 0.02 -0.02 0.01 -0.01 -0.01 0.00 0.01 0.00 64 1 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.01 0.00 65 6 0.00 -0.01 0.01 0.03 0.06 -0.04 -0.01 -0.02 0.01 66 6 -0.01 -0.01 0.00 0.02 -0.02 -0.04 -0.01 0.01 0.01 67 6 0.01 0.00 0.00 -0.02 -0.01 0.02 0.01 0.00 -0.01 68 6 0.01 0.01 0.00 -0.06 -0.01 0.02 0.01 0.00 0.00 69 6 -0.01 0.01 -0.03 0.03 -0.03 0.10 -0.01 0.01 -0.03 70 1 -0.01 -0.01 0.01 0.10 0.07 -0.11 -0.03 -0.02 0.03 71 1 0.01 0.00 -0.01 -0.06 -0.01 0.06 0.03 0.00 -0.03 72 1 0.01 0.01 0.00 -0.06 0.00 0.04 0.02 0.00 0.00 73 1 -0.01 0.01 -0.02 -0.04 -0.03 0.04 0.00 0.01 -0.02 74 1 0.00 0.00 0.01 0.04 -0.07 -0.10 -0.01 0.02 0.03 75 8 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 0.00 -0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 0.01 -0.01 0.05 -0.03 0.07 -0.02 0.01 -0.02 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 80 8 -0.01 0.00 0.01 0.06 0.00 -0.03 -0.01 0.00 0.01 81 1 0.02 0.02 -0.03 -0.06 0.05 0.08 0.02 0.00 -0.02 82 6 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.01 0.01 0.00 83 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.01 0.00 0.00 87 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.01 0.01 -0.01 0.01 -0.04 0.09 -0.02 90 1 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.06 0.06 -0.07 91 1 -0.01 0.01 -0.02 0.00 0.00 -0.01 -0.04 0.11 -0.08 92 1 0.02 -0.04 0.01 0.01 -0.02 0.01 0.05 -0.08 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 1038.3194 1043.7018 1057.0767 Red. masses -- 4.3210 4.1491 4.3626 Frc consts -- 2.7447 2.6629 2.8722 IR Inten -- 171.7500 86.0102 105.6251 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.05 0.03 0.02 0.00 0.02 0.01 2 6 0.00 -0.01 -0.01 0.04 -0.10 -0.08 -0.04 0.05 0.04 3 6 0.01 0.01 0.00 0.08 0.05 0.02 -0.06 0.04 -0.03 4 6 -0.01 0.01 -0.01 -0.04 0.08 -0.12 0.09 0.05 -0.08 5 6 0.01 0.00 0.00 0.09 -0.02 0.05 -0.03 0.02 0.04 6 1 0.01 0.01 0.00 0.06 0.08 -0.02 -0.16 0.05 -0.02 7 1 0.00 0.00 -0.02 -0.02 -0.01 -0.18 0.08 -0.01 -0.10 8 1 0.03 0.02 0.01 0.25 0.18 0.10 -0.07 0.02 -0.03 9 1 0.00 -0.01 -0.01 0.07 -0.12 -0.09 -0.11 0.06 0.02 10 8 -0.01 0.01 0.01 -0.11 0.11 0.05 0.04 -0.04 -0.02 11 8 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.05 0.00 0.04 12 8 0.00 0.00 0.00 -0.03 -0.04 0.04 -0.01 -0.02 0.02 13 1 0.00 0.00 -0.01 0.04 0.05 -0.14 -0.01 -0.05 0.05 14 8 0.00 -0.01 0.00 -0.02 -0.06 0.04 -0.02 -0.08 0.03 15 1 0.00 -0.01 0.00 -0.03 -0.02 0.01 0.01 0.24 -0.03 16 6 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 0.00 0.00 17 8 0.00 -0.01 -0.01 0.00 -0.08 -0.07 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 19 6 0.00 0.01 0.01 0.03 0.08 0.07 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 21 1 0.00 0.01 0.01 0.00 0.06 0.08 0.00 0.00 0.01 22 1 0.00 0.01 0.01 0.00 0.08 0.05 0.00 0.01 0.00 23 6 0.01 0.00 0.01 0.06 0.17 0.00 0.00 -0.11 0.13 24 6 -0.01 0.01 -0.01 -0.13 0.10 -0.08 -0.11 0.11 -0.13 25 6 0.00 -0.01 0.00 0.02 -0.05 0.01 -0.05 -0.12 0.06 26 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.09 0.03 0.10 27 6 -0.01 0.00 0.00 -0.09 -0.04 0.08 0.02 -0.05 -0.13 28 1 0.02 0.00 0.01 0.15 0.36 -0.02 0.15 -0.21 0.27 29 1 0.02 0.00 0.01 0.16 0.07 0.14 0.06 -0.03 0.14 30 1 -0.01 0.01 0.00 -0.18 0.20 -0.09 -0.05 -0.01 0.11 31 1 -0.02 -0.01 0.01 -0.22 -0.28 0.21 0.13 0.11 -0.24 32 1 -0.01 0.02 0.00 -0.03 0.16 -0.01 -0.09 0.24 -0.11 33 8 0.00 -0.01 0.00 0.02 -0.09 0.03 0.01 -0.05 0.02 34 8 0.00 0.00 0.00 0.09 0.01 0.03 0.07 -0.01 0.05 35 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.02 -0.05 36 1 0.00 0.00 0.00 0.01 -0.04 -0.05 0.03 -0.04 -0.02 37 8 0.00 0.00 0.00 0.01 0.01 0.00 0.04 0.04 -0.03 38 1 0.00 0.00 0.00 -0.03 -0.01 0.03 0.22 0.12 -0.20 39 6 0.00 0.00 0.00 -0.01 -0.05 0.01 -0.02 0.06 -0.04 40 8 0.00 0.01 0.00 0.03 -0.04 0.04 -0.06 0.11 -0.07 41 8 0.00 0.00 0.00 0.02 -0.04 -0.05 -0.01 0.02 0.04 42 6 0.01 -0.01 0.00 -0.06 0.00 -0.03 -0.06 -0.02 -0.04 43 6 0.08 0.01 -0.05 -0.04 -0.01 0.01 -0.07 -0.03 0.02 44 6 -0.01 0.06 0.02 -0.01 -0.01 -0.02 -0.05 -0.03 -0.03 45 6 0.00 0.01 -0.03 0.02 0.01 0.02 0.07 0.01 0.02 46 6 0.03 0.00 0.02 -0.01 0.01 0.01 0.00 0.06 0.00 47 1 -0.03 0.01 -0.01 -0.03 -0.02 -0.03 -0.02 -0.04 -0.03 48 1 -0.05 0.03 0.01 -0.01 0.00 -0.03 -0.07 -0.03 -0.06 49 1 0.05 0.01 -0.04 0.02 0.01 0.02 0.13 0.01 0.01 50 1 0.04 0.04 0.07 -0.01 0.01 -0.02 0.00 0.06 -0.01 51 1 -0.01 -0.03 -0.10 0.01 -0.01 -0.04 0.00 -0.02 -0.02 52 8 -0.06 0.02 0.01 0.03 -0.02 0.02 0.04 -0.01 0.01 53 8 0.01 -0.04 0.04 0.03 0.01 0.01 0.03 0.03 0.00 54 8 0.00 -0.04 0.01 0.00 0.01 0.00 -0.01 0.03 -0.01 55 1 -0.02 0.02 0.01 0.02 -0.06 0.02 0.04 -0.15 0.06 56 8 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 57 1 0.02 0.06 0.02 0.03 0.01 0.01 0.03 0.02 0.02 58 6 0.01 0.00 -0.01 0.01 0.01 0.01 0.01 0.01 0.01 59 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 60 8 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 61 6 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 62 1 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.01 63 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 64 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 65 6 -0.03 -0.08 0.12 -0.01 -0.01 0.00 -0.03 0.01 -0.02 66 6 0.05 0.18 0.27 -0.01 -0.01 -0.02 0.02 0.03 0.03 67 6 -0.02 0.04 -0.03 0.01 0.00 0.00 -0.02 -0.02 0.01 68 6 0.05 0.01 0.08 0.01 0.00 -0.01 -0.02 -0.02 -0.03 69 6 0.03 0.04 -0.15 -0.01 0.00 -0.01 0.03 0.01 0.04 70 1 -0.27 -0.21 0.33 0.00 0.00 -0.01 0.00 -0.05 -0.08 71 1 0.17 0.03 -0.24 0.00 0.00 0.01 -0.02 -0.02 0.01 72 1 0.05 0.10 0.11 0.01 -0.01 -0.02 -0.02 -0.05 -0.04 73 1 0.14 -0.04 -0.31 -0.01 0.01 0.02 0.04 0.03 0.09 74 1 0.02 0.21 0.33 -0.01 -0.01 -0.01 0.03 0.02 0.00 75 8 -0.02 -0.14 -0.18 0.00 0.02 0.01 0.00 -0.03 0.00 76 8 -0.05 0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 77 1 -0.11 0.06 -0.14 0.00 0.00 0.00 0.02 -0.01 0.04 78 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 79 1 0.06 -0.07 -0.10 0.00 0.01 0.01 0.01 0.00 -0.02 80 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 81 1 0.08 0.03 -0.09 0.00 0.00 0.00 -0.03 0.00 0.03 82 6 -0.07 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.03 83 8 -0.03 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 84 8 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 85 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.00 86 1 0.08 0.04 0.02 0.00 0.00 0.00 0.03 0.02 0.01 87 1 0.02 0.04 0.03 0.00 0.00 0.00 0.00 0.01 0.01 88 1 -0.01 0.01 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 89 6 0.00 -0.01 0.00 -0.03 0.06 0.00 0.06 -0.12 0.03 90 1 0.00 0.00 0.00 -0.04 0.04 -0.06 0.07 -0.07 0.07 91 1 0.00 0.00 0.00 -0.03 0.08 -0.07 0.04 -0.12 0.08 92 1 0.00 0.00 0.00 0.04 -0.08 0.01 -0.02 0.05 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1057.9865 1062.0500 1072.6064 Red. masses -- 4.9856 4.3461 3.5642 Frc consts -- 3.2879 2.8883 2.4160 IR Inten -- 89.7013 138.6866 48.7784 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.05 -0.03 0.00 0.00 0.00 2 6 0.01 -0.01 -0.01 -0.03 -0.12 -0.10 0.00 0.00 0.00 3 6 0.02 -0.01 0.01 0.15 -0.01 0.03 -0.01 0.00 0.00 4 6 -0.03 -0.02 0.03 -0.18 -0.15 0.22 0.01 0.01 -0.01 5 6 0.01 -0.01 -0.01 0.03 -0.04 -0.11 0.00 0.00 0.00 6 1 0.05 -0.02 0.00 0.40 -0.05 0.00 -0.02 0.00 0.01 7 1 -0.02 0.00 0.03 -0.18 -0.03 0.26 0.01 0.00 -0.02 8 1 0.02 -0.01 0.00 0.07 -0.07 0.01 0.00 0.00 0.00 9 1 0.02 -0.02 -0.01 -0.24 -0.08 -0.17 0.02 0.00 0.00 10 8 -0.01 0.01 0.00 -0.01 0.09 0.03 0.00 0.00 0.00 11 8 -0.01 0.00 -0.01 -0.03 0.03 0.07 0.00 0.00 0.00 12 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.01 0.05 0.06 -0.13 0.00 0.00 0.01 14 8 0.01 0.03 -0.01 0.05 0.20 -0.07 0.00 -0.01 0.00 15 1 0.00 -0.07 0.01 -0.01 -0.47 0.06 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.02 0.04 0.03 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 23 6 -0.01 0.03 -0.04 0.02 -0.02 0.05 -0.03 -0.03 -0.06 24 6 0.04 -0.03 0.04 -0.04 0.04 -0.05 -0.01 -0.05 0.04 25 6 0.02 0.03 -0.02 -0.04 -0.05 0.03 0.02 0.03 -0.04 26 6 0.02 0.00 -0.03 -0.03 0.00 0.05 0.04 -0.01 0.00 27 6 0.00 0.01 0.03 -0.02 -0.04 -0.09 0.00 0.05 0.01 28 1 -0.05 0.07 -0.08 0.11 -0.02 0.11 -0.08 -0.10 -0.06 29 1 -0.03 0.00 -0.05 -0.02 -0.03 0.04 0.01 0.00 -0.07 30 1 0.00 0.01 -0.03 0.04 -0.05 0.07 0.06 -0.05 0.01 31 1 -0.03 -0.04 0.06 0.01 0.03 -0.12 0.00 0.06 0.02 32 1 0.04 -0.06 0.04 -0.03 0.13 -0.04 -0.02 -0.15 0.03 33 8 0.00 0.01 -0.01 0.00 -0.02 0.00 0.02 0.04 0.01 34 8 -0.01 0.01 -0.02 0.02 -0.01 0.02 -0.01 0.01 -0.02 35 8 -0.01 0.00 0.02 0.03 0.01 -0.03 -0.02 0.00 0.02 36 1 -0.01 -0.02 -0.01 0.01 -0.01 0.01 -0.04 -0.06 0.03 37 8 -0.01 -0.01 0.01 0.02 0.02 -0.02 -0.01 -0.01 0.00 38 1 -0.05 -0.03 0.05 0.07 0.04 -0.06 -0.05 -0.03 0.04 39 6 0.01 -0.02 0.01 -0.01 0.02 -0.02 0.00 0.00 0.01 40 8 0.02 -0.03 0.02 -0.02 0.04 -0.02 0.01 -0.02 0.01 41 8 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 42 6 0.00 0.03 -0.01 -0.03 0.00 -0.03 -0.07 0.05 -0.11 43 6 -0.11 -0.04 0.02 -0.02 -0.01 0.00 -0.05 -0.08 -0.01 44 6 -0.02 -0.04 -0.02 -0.02 0.00 -0.01 -0.08 0.01 -0.01 45 6 0.06 -0.02 0.01 0.03 0.02 0.01 0.13 0.07 -0.03 46 6 -0.05 0.00 0.03 0.01 0.02 0.00 0.04 0.04 0.10 47 1 0.03 -0.02 -0.07 -0.01 -0.02 -0.04 -0.05 -0.05 -0.33 48 1 0.06 0.01 0.02 -0.03 -0.01 -0.03 -0.12 0.02 -0.06 49 1 0.07 0.00 0.01 0.04 0.02 0.01 0.19 0.13 -0.03 50 1 -0.07 -0.03 0.01 0.00 0.02 0.00 0.04 0.08 0.14 51 1 -0.04 -0.03 0.00 0.01 -0.01 -0.03 0.05 -0.08 -0.17 52 8 0.05 -0.02 -0.01 0.01 -0.01 0.01 0.02 -0.03 0.04 53 8 -0.01 0.06 -0.06 0.02 0.01 0.01 0.04 0.07 0.00 54 8 -0.01 0.04 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 55 1 0.05 -0.14 0.05 0.01 -0.05 0.02 0.04 -0.21 0.08 56 8 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 -0.07 0.01 57 1 -0.02 0.00 -0.01 0.01 0.01 0.01 0.03 0.16 0.06 58 6 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.01 0.03 59 8 0.01 -0.01 0.01 0.00 -0.01 0.00 0.03 -0.06 0.04 60 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 61 6 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.03 0.05 -0.02 62 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 0.05 -0.03 63 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 0.03 -0.03 64 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 65 6 -0.05 0.12 -0.13 -0.01 -0.01 0.00 -0.11 -0.08 0.03 66 6 0.16 0.14 0.17 -0.01 0.00 -0.01 -0.08 0.07 -0.09 67 6 -0.12 -0.05 0.03 0.01 0.00 0.00 0.05 -0.04 0.08 68 6 -0.11 -0.11 -0.08 0.01 0.00 -0.01 -0.01 0.08 -0.07 69 6 0.10 0.06 0.21 0.00 0.00 -0.01 0.11 -0.07 -0.02 70 1 0.13 -0.16 -0.38 -0.02 -0.01 0.01 -0.18 -0.10 0.09 71 1 -0.09 -0.09 -0.02 0.00 0.00 0.01 -0.04 0.01 0.20 72 1 -0.11 -0.21 -0.10 0.00 0.01 -0.01 -0.07 0.25 0.05 73 1 0.12 0.10 0.32 0.01 0.00 0.00 0.19 -0.07 0.00 74 1 0.23 0.00 -0.04 -0.02 0.01 0.00 -0.21 0.15 0.00 75 8 -0.02 -0.17 -0.01 0.00 0.01 0.00 0.01 0.02 -0.02 76 8 -0.06 0.02 -0.09 0.01 0.00 0.01 0.05 -0.03 0.05 77 1 0.08 -0.07 0.19 0.00 0.00 -0.01 0.07 -0.02 0.09 78 8 0.02 0.03 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 79 1 0.07 -0.08 -0.11 -0.01 0.01 0.01 -0.06 0.20 0.13 80 8 0.07 0.01 -0.03 -0.01 0.00 0.01 -0.01 0.00 0.02 81 1 -0.11 0.02 0.14 0.00 0.00 0.00 -0.12 0.01 0.11 82 6 0.01 -0.03 0.10 0.00 0.00 0.00 -0.01 0.03 0.04 83 8 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.05 -0.04 -0.02 84 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.03 0.02 -0.01 85 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.05 0.03 0.00 86 1 0.08 0.05 0.04 0.00 0.00 0.00 0.06 0.04 0.01 87 1 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.02 0.02 88 1 -0.05 -0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.02 89 6 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.01 0.02 -0.01 90 1 -0.02 0.02 -0.02 0.02 -0.02 0.02 0.00 0.00 0.00 91 1 -0.01 0.04 -0.02 0.01 -0.04 0.02 0.00 0.01 0.00 92 1 0.01 -0.02 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 1074.7070 1081.6599 1087.0697 Red. masses -- 3.9428 3.7662 4.7280 Frc consts -- 2.6831 2.5962 3.2919 IR Inten -- 86.0562 74.0451 63.6576 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 1 0.02 0.00 -0.01 0.00 0.00 0.01 0.02 0.01 -0.01 7 1 -0.01 -0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.04 0.01 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 9 1 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.03 0.00 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 14 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 6 0.01 0.04 0.04 -0.03 -0.03 -0.05 -0.03 0.00 -0.01 24 6 0.06 0.04 -0.01 0.00 -0.02 0.02 0.00 0.00 0.02 25 6 0.01 -0.01 0.02 0.01 0.01 -0.03 0.06 0.01 -0.02 26 6 -0.03 0.02 -0.03 0.04 -0.01 0.00 -0.02 0.03 -0.03 27 6 0.01 -0.05 0.00 0.00 0.04 0.00 0.03 -0.03 -0.01 28 1 0.04 0.14 0.01 -0.06 -0.08 -0.05 -0.02 0.04 -0.02 29 1 -0.05 -0.02 0.02 -0.01 -0.02 -0.07 0.05 0.01 -0.01 30 1 -0.08 0.07 -0.05 0.06 -0.05 0.02 -0.12 0.06 -0.05 31 1 0.01 -0.10 0.01 0.00 0.04 0.01 0.04 -0.05 -0.02 32 1 0.09 0.11 0.02 0.03 -0.10 0.04 -0.01 -0.05 0.01 33 8 -0.02 -0.03 -0.02 0.02 0.02 0.02 0.01 0.00 0.00 34 8 -0.01 0.01 -0.01 0.00 0.02 -0.02 0.00 0.01 -0.01 35 8 0.01 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.00 0.03 36 1 0.03 0.02 -0.06 -0.03 -0.05 0.03 0.00 -0.02 -0.06 37 8 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.02 38 1 0.04 0.02 -0.03 -0.03 -0.02 0.03 0.07 0.03 -0.06 39 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 40 8 0.00 0.01 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 41 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 42 6 0.07 -0.02 0.16 -0.09 0.06 0.03 0.00 0.01 -0.02 43 6 0.00 0.03 0.01 -0.03 -0.07 0.00 -0.02 0.03 0.02 44 6 -0.04 -0.12 0.01 -0.12 -0.01 -0.03 -0.06 -0.05 -0.03 45 6 0.04 -0.10 0.01 0.15 0.02 -0.04 0.09 -0.02 0.00 46 6 -0.12 -0.04 -0.01 -0.02 0.00 0.09 -0.03 0.02 0.04 47 1 0.03 0.07 0.31 -0.15 0.09 0.03 0.03 -0.05 -0.12 48 1 -0.06 -0.10 -0.04 -0.23 -0.02 -0.15 -0.09 -0.04 -0.07 49 1 0.26 -0.11 -0.05 0.32 0.09 -0.07 0.19 0.01 -0.02 50 1 -0.17 -0.08 -0.02 -0.03 -0.02 0.08 -0.04 0.03 0.07 51 1 -0.03 0.09 0.27 0.03 -0.06 -0.04 -0.01 0.04 0.03 52 8 -0.01 0.03 -0.05 0.00 -0.01 0.01 0.02 -0.02 0.00 53 8 -0.05 0.01 -0.03 0.10 0.02 0.06 0.01 -0.01 0.01 54 8 0.00 0.10 -0.03 -0.01 0.02 -0.02 -0.01 0.04 -0.01 55 1 0.05 -0.10 0.06 0.06 -0.27 0.13 0.05 -0.19 0.09 56 8 0.01 0.07 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 57 1 -0.01 0.00 -0.03 0.03 0.21 0.05 0.01 0.07 0.01 58 6 0.05 -0.02 -0.09 0.06 -0.03 -0.08 -0.02 -0.01 0.00 59 8 -0.08 0.13 -0.08 -0.09 0.15 -0.09 0.02 -0.02 0.02 60 8 0.00 -0.02 0.05 0.03 -0.05 0.06 0.00 0.01 -0.01 61 6 0.08 -0.11 0.05 0.08 -0.12 0.05 -0.01 0.02 -0.01 62 1 0.04 -0.09 0.03 0.03 -0.07 0.01 0.00 0.02 -0.01 63 1 0.07 -0.08 0.06 0.06 -0.05 0.02 -0.01 0.00 -0.01 64 1 -0.02 0.00 0.01 -0.02 -0.01 0.01 0.02 -0.01 0.00 65 6 -0.06 -0.03 0.03 0.02 0.00 -0.01 -0.03 0.02 0.13 66 6 -0.05 0.08 -0.05 -0.01 -0.08 0.02 0.03 0.02 0.02 67 6 0.03 -0.04 0.09 0.00 0.05 -0.09 -0.01 -0.05 -0.01 68 6 -0.02 0.09 -0.04 0.08 -0.09 0.00 -0.11 0.02 0.05 69 6 0.10 -0.07 0.00 -0.08 0.07 -0.01 0.02 0.02 -0.02 70 1 -0.13 -0.05 0.09 0.07 0.04 -0.06 -0.22 0.17 0.38 71 1 -0.05 0.00 0.19 0.05 0.02 -0.16 0.08 0.00 -0.09 72 1 -0.07 0.26 0.08 0.13 -0.31 -0.14 -0.14 0.16 0.14 73 1 0.18 -0.09 -0.02 -0.16 0.11 0.07 0.21 -0.10 -0.22 74 1 -0.17 0.13 -0.01 0.10 -0.10 0.02 -0.05 0.08 0.09 75 8 0.01 -0.01 -0.02 0.00 0.04 0.01 -0.01 -0.02 -0.03 76 8 0.04 -0.02 0.04 -0.02 0.01 0.00 -0.01 0.00 -0.01 77 1 0.08 -0.04 0.11 -0.12 0.07 -0.19 0.03 -0.02 0.08 78 8 0.00 -0.03 -0.04 0.00 0.03 0.04 0.00 0.02 0.02 79 1 -0.05 0.17 0.11 0.03 -0.13 -0.07 0.01 -0.03 -0.01 80 8 0.01 0.00 0.00 -0.06 0.01 0.03 0.09 0.00 -0.04 81 1 -0.10 -0.02 0.11 0.10 -0.01 -0.13 -0.04 -0.02 0.09 82 6 -0.01 0.02 0.02 0.00 -0.01 0.00 0.03 -0.05 -0.20 83 8 -0.03 -0.03 -0.01 0.01 0.01 0.00 0.24 0.16 0.05 84 8 0.02 0.01 0.00 0.00 0.00 0.00 -0.09 -0.04 0.05 85 6 0.03 0.02 0.00 -0.01 -0.01 0.00 -0.20 -0.14 -0.04 86 1 0.03 0.02 0.00 -0.01 -0.01 0.00 -0.14 -0.08 -0.03 87 1 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.07 -0.10 -0.03 88 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 -0.12 -0.06 89 6 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 90 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 92 1 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 1088.6388 1096.0857 1097.4811 Red. masses -- 3.0842 3.1732 3.0981 Frc consts -- 2.1536 2.2461 2.1986 IR Inten -- 59.8636 75.0044 7.7496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 -0.02 -0.04 -0.04 -0.02 -0.03 -0.03 2 6 -0.06 0.01 0.04 0.02 0.00 -0.02 0.00 0.00 -0.01 3 6 -0.03 0.04 -0.02 0.08 -0.08 0.00 0.08 -0.06 -0.01 4 6 0.00 -0.11 0.01 0.01 0.21 0.02 0.01 0.20 0.03 5 6 -0.01 0.03 0.02 -0.01 -0.05 -0.06 -0.01 -0.05 -0.06 6 1 0.07 0.05 -0.06 0.01 -0.14 0.12 0.05 -0.13 0.11 7 1 -0.05 -0.13 0.04 0.05 0.33 0.07 0.03 0.33 0.10 8 1 -0.03 0.01 0.03 -0.09 -0.11 -0.16 -0.11 -0.13 -0.17 9 1 -0.07 0.01 0.04 -0.08 0.04 -0.04 -0.14 0.04 -0.04 10 8 0.02 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 0.00 11 8 0.03 0.00 -0.01 -0.03 0.02 0.02 -0.02 0.02 0.03 12 8 0.00 -0.02 0.01 0.00 0.03 -0.01 -0.01 0.02 0.00 13 1 0.01 0.02 -0.04 -0.05 -0.03 0.11 -0.05 -0.03 0.10 14 8 0.02 0.04 -0.03 -0.04 -0.07 0.04 -0.03 -0.06 0.04 15 1 0.04 0.17 -0.05 -0.08 -0.38 0.09 -0.07 -0.37 0.09 16 6 0.00 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.01 17 8 0.00 -0.01 -0.01 -0.01 0.03 0.02 0.00 0.02 0.02 18 8 -0.01 0.00 0.00 0.02 0.01 0.00 0.02 0.01 0.00 19 6 0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 20 1 -0.01 -0.02 -0.01 0.02 0.04 0.03 0.02 0.03 0.03 21 1 0.00 0.01 0.02 0.01 -0.02 -0.03 0.01 -0.02 -0.03 22 1 0.00 0.02 0.01 0.01 -0.04 -0.02 0.01 -0.04 -0.02 23 6 -0.04 0.03 0.04 0.03 0.03 0.05 -0.01 0.01 0.02 24 6 0.00 0.00 0.05 0.06 0.00 0.02 -0.02 -0.01 0.02 25 6 0.19 0.02 -0.02 0.00 0.01 0.02 0.08 0.01 -0.02 26 6 -0.12 0.11 -0.10 -0.02 0.01 -0.02 -0.06 0.03 -0.02 27 6 0.11 -0.14 -0.03 0.00 -0.04 0.00 0.04 -0.06 -0.04 28 1 0.00 0.22 -0.02 0.05 0.10 0.02 0.01 0.09 0.00 29 1 0.22 0.07 0.04 -0.08 -0.03 -0.01 0.13 0.04 0.01 30 1 -0.45 0.26 -0.18 0.00 0.03 -0.03 -0.20 0.09 -0.05 31 1 0.12 -0.21 -0.05 0.01 -0.04 -0.01 0.06 -0.08 -0.06 32 1 -0.08 -0.08 -0.01 0.02 0.07 0.00 -0.06 -0.05 0.00 33 8 -0.01 0.00 -0.03 -0.03 -0.01 -0.04 -0.01 0.00 -0.02 34 8 -0.02 -0.02 -0.01 -0.03 -0.01 -0.01 0.00 -0.01 0.00 35 8 -0.06 -0.01 0.08 0.01 0.00 -0.01 -0.03 -0.01 0.04 36 1 0.03 0.02 -0.21 0.02 0.00 -0.04 0.01 0.02 -0.06 37 8 -0.04 -0.02 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 38 1 0.25 0.11 -0.24 -0.01 0.00 0.01 0.11 0.05 -0.11 39 6 0.05 0.01 -0.01 0.00 0.00 -0.01 0.02 0.01 -0.01 40 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 41 8 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 42 6 0.01 -0.01 -0.02 0.08 -0.02 -0.03 -0.08 0.03 0.01 43 6 0.01 0.00 -0.01 0.02 0.07 -0.01 -0.03 -0.08 0.01 44 6 -0.02 0.01 0.00 -0.07 -0.09 -0.01 0.05 0.10 0.01 45 6 0.02 -0.01 -0.01 0.08 -0.08 0.00 -0.06 0.07 -0.01 46 6 0.02 0.02 0.02 -0.05 0.04 0.04 0.06 -0.02 -0.03 47 1 0.01 -0.03 -0.08 0.13 -0.13 -0.20 -0.13 0.12 0.15 48 1 -0.03 0.01 -0.01 -0.11 -0.08 -0.07 0.09 0.10 0.05 49 1 0.06 -0.01 -0.02 0.32 -0.08 -0.06 -0.28 0.07 0.05 50 1 0.04 0.06 0.05 -0.08 0.11 0.16 0.08 -0.08 -0.12 51 1 0.01 -0.01 -0.02 0.00 0.08 0.07 0.00 -0.10 -0.10 52 8 -0.02 0.01 0.01 -0.02 0.01 0.01 0.02 -0.01 0.00 53 8 0.01 0.00 0.01 0.00 -0.04 0.02 0.02 0.05 -0.01 54 8 0.00 0.00 0.00 -0.01 0.07 -0.02 0.00 -0.07 0.02 55 1 0.01 -0.04 0.02 0.06 -0.20 0.12 -0.05 0.15 -0.10 56 8 0.00 0.00 0.00 0.00 0.04 -0.01 -0.01 -0.04 0.01 57 1 0.03 0.01 0.01 -0.01 0.03 -0.02 0.02 -0.03 0.02 58 6 -0.01 0.00 0.01 -0.05 -0.01 0.02 0.05 0.01 -0.01 59 8 0.02 -0.03 0.02 0.05 -0.07 0.05 -0.05 0.07 -0.05 60 8 0.00 0.01 -0.01 -0.01 0.03 -0.03 0.01 -0.03 0.02 61 6 -0.02 0.02 -0.01 -0.04 0.06 -0.02 0.04 -0.06 0.02 62 1 -0.01 0.02 -0.01 -0.02 0.05 -0.01 0.01 -0.04 0.01 63 1 -0.01 0.02 -0.01 -0.04 0.04 -0.03 0.03 -0.03 0.03 64 1 0.01 -0.01 0.00 0.03 -0.03 0.00 -0.03 0.03 0.00 65 6 0.02 -0.01 -0.02 0.03 0.01 -0.01 -0.04 -0.01 0.01 66 6 -0.01 -0.02 0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 67 6 0.01 0.03 -0.02 0.01 0.04 -0.02 0.00 -0.03 0.01 68 6 0.04 -0.02 0.00 0.05 -0.02 0.01 -0.04 0.01 -0.01 69 6 -0.02 0.01 0.00 -0.04 0.02 -0.02 0.04 -0.01 0.02 70 1 0.05 -0.02 -0.07 0.03 0.03 0.00 -0.04 -0.02 0.01 71 1 -0.01 0.01 -0.01 0.00 0.01 -0.03 0.01 0.00 0.01 72 1 0.06 -0.10 -0.05 0.08 -0.15 -0.06 -0.06 0.10 0.04 73 1 -0.08 0.04 0.04 -0.07 0.04 0.03 0.06 -0.03 -0.02 74 1 0.03 -0.04 -0.01 0.05 -0.04 0.00 -0.04 0.04 0.01 75 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 77 1 -0.04 0.02 -0.06 -0.06 0.04 -0.11 0.04 -0.02 0.07 78 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 79 1 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.02 0.02 80 8 -0.03 0.00 0.01 -0.04 0.00 0.01 0.03 0.00 -0.01 81 1 0.03 0.00 -0.04 0.05 0.00 -0.07 -0.04 0.00 0.05 82 6 -0.01 0.01 0.03 0.00 0.01 0.00 0.01 -0.01 -0.01 83 8 -0.05 -0.03 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.00 84 8 0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 85 6 0.04 0.03 0.01 0.01 0.01 0.01 -0.02 -0.02 -0.01 86 1 0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 87 1 0.01 0.02 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 88 1 0.03 0.02 0.01 0.02 0.01 0.00 -0.03 -0.01 0.00 89 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 90 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 91 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 92 1 0.01 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 1104.4653 1108.2583 1111.6232 Red. masses -- 5.5352 3.5209 3.9772 Frc consts -- 3.9782 2.5479 2.8956 IR Inten -- 185.0418 60.1663 73.9757 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 2 6 0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 3 6 -0.05 0.00 0.01 0.00 -0.01 0.01 -0.02 -0.02 0.03 4 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 5 6 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.01 6 1 -0.08 0.04 -0.04 -0.01 -0.01 0.01 -0.06 -0.02 0.04 7 1 0.01 -0.12 -0.06 0.01 -0.01 -0.02 0.06 -0.05 -0.08 8 1 0.09 0.07 0.11 0.01 0.01 0.01 0.05 0.04 0.05 9 1 0.16 0.02 0.07 0.00 0.01 0.00 0.04 0.02 0.01 10 8 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 11 8 -0.01 0.00 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 12 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.02 13 1 0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.02 14 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.16 -0.04 0.00 0.00 0.00 0.01 0.02 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 6 0.17 0.10 0.20 0.00 0.01 0.00 0.04 0.02 0.05 24 6 0.20 -0.05 0.05 0.01 0.01 0.01 0.05 -0.02 0.02 25 6 -0.06 0.05 0.14 0.01 0.00 -0.01 0.00 0.02 0.03 26 6 -0.02 0.00 -0.06 -0.01 0.00 0.00 -0.01 0.01 -0.02 27 6 -0.06 -0.09 0.09 0.00 -0.01 0.00 -0.01 -0.03 0.01 28 1 0.16 0.22 0.13 0.01 0.03 0.00 0.04 0.06 0.03 29 1 -0.28 -0.06 0.04 0.05 0.01 0.00 -0.06 -0.02 -0.01 30 1 0.20 0.03 -0.05 -0.04 0.01 -0.01 0.04 0.01 -0.02 31 1 -0.07 0.02 0.11 0.00 -0.01 0.00 -0.02 0.01 0.02 32 1 0.02 0.28 -0.04 0.06 0.03 0.04 0.01 0.06 0.00 33 8 -0.14 -0.02 -0.16 0.00 -0.01 0.00 -0.04 0.00 -0.05 34 8 -0.15 -0.07 0.01 -0.01 0.02 0.00 -0.04 -0.01 0.00 35 8 0.05 0.00 -0.08 -0.01 0.00 0.00 0.01 0.00 -0.01 36 1 0.07 0.09 -0.06 -0.01 -0.05 0.01 0.01 0.01 -0.02 37 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.13 -0.06 0.14 0.02 0.01 -0.02 -0.02 -0.01 0.03 39 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.02 0.05 -0.04 0.00 0.00 0.00 -0.01 0.01 -0.01 41 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.02 0.01 -0.03 0.11 -0.03 0.07 -0.03 0.03 -0.01 43 6 -0.06 -0.10 0.00 -0.05 0.07 0.04 -0.01 0.05 0.04 44 6 0.00 0.09 -0.01 0.04 -0.05 -0.06 -0.03 -0.02 -0.04 45 6 0.03 0.04 -0.01 0.04 0.31 0.01 0.05 0.06 -0.01 46 6 0.09 0.06 -0.03 -0.03 -0.14 -0.11 0.02 0.00 0.00 47 1 -0.04 0.02 -0.02 0.17 -0.01 0.19 -0.01 0.01 -0.03 48 1 -0.01 0.10 -0.02 -0.38 -0.31 -0.23 -0.14 -0.08 -0.09 49 1 -0.05 0.00 0.01 0.20 0.38 -0.02 0.08 0.10 -0.01 50 1 -0.01 0.04 0.04 -0.16 -0.22 -0.10 -0.03 -0.03 0.01 51 1 -0.04 -0.13 -0.12 -0.12 0.10 0.22 0.03 0.06 0.04 52 8 0.00 0.01 0.01 0.01 0.01 -0.03 0.02 -0.03 0.00 53 8 0.05 0.07 0.00 -0.01 -0.02 -0.01 0.03 -0.03 0.04 54 8 0.00 -0.06 0.01 -0.02 0.02 0.01 -0.01 0.01 0.00 55 1 -0.01 -0.01 -0.01 -0.05 0.14 -0.05 0.01 -0.08 0.05 56 8 -0.01 -0.03 0.01 -0.02 -0.17 0.04 -0.01 -0.05 0.01 57 1 -0.02 -0.11 -0.01 0.03 0.09 0.10 0.00 0.05 0.03 58 6 0.00 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 59 8 -0.01 0.02 -0.01 0.02 -0.03 0.02 -0.01 0.01 -0.01 60 8 0.01 -0.01 0.01 -0.02 0.02 -0.01 0.01 -0.01 0.01 61 6 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.00 62 1 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 63 1 0.00 0.01 0.00 -0.01 0.01 0.01 0.00 -0.01 0.01 64 1 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 65 6 -0.06 0.00 0.03 0.01 0.03 0.00 0.04 -0.08 -0.01 66 6 -0.06 0.01 -0.01 -0.02 0.02 0.02 0.18 -0.09 -0.03 67 6 0.04 0.02 -0.04 0.01 0.03 0.01 -0.12 -0.15 0.02 68 6 0.03 -0.06 -0.06 0.04 -0.01 -0.02 -0.11 0.10 0.09 69 6 0.05 0.02 0.05 0.00 0.00 0.02 -0.06 -0.02 -0.12 70 1 -0.06 0.02 0.03 0.01 0.04 0.00 -0.02 -0.13 0.03 71 1 0.03 0.04 -0.02 -0.02 0.03 0.05 -0.01 -0.20 -0.13 72 1 0.03 -0.11 -0.08 0.05 -0.05 -0.05 -0.11 0.28 0.17 73 1 0.09 0.02 0.05 0.03 0.00 0.05 -0.16 0.00 -0.12 74 1 -0.04 0.03 0.03 0.01 -0.01 -0.01 0.01 -0.01 0.04 75 8 0.01 -0.01 -0.01 0.00 -0.03 -0.01 -0.02 0.11 0.04 76 8 0.02 -0.01 0.03 0.01 -0.01 0.01 -0.06 0.04 -0.09 77 1 -0.08 0.06 -0.14 -0.04 0.03 -0.07 0.25 -0.19 0.46 78 8 0.00 0.01 0.01 0.00 -0.02 -0.02 0.01 0.07 0.05 79 1 -0.01 0.04 0.03 -0.01 0.04 0.02 0.06 -0.22 -0.13 80 8 -0.04 0.01 0.02 -0.03 0.00 0.01 0.10 0.00 -0.05 81 1 -0.01 0.00 -0.01 0.02 -0.01 -0.04 -0.01 -0.03 0.06 82 6 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.02 0.02 83 8 0.05 0.03 0.00 0.01 0.01 0.00 -0.09 -0.05 0.00 84 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.01 -0.01 85 6 -0.04 -0.03 -0.02 -0.01 -0.01 0.00 0.06 0.05 0.02 86 1 0.01 0.01 0.01 0.01 0.01 0.01 -0.02 -0.03 -0.02 87 1 -0.02 -0.02 0.01 0.01 0.00 0.00 0.02 0.02 -0.02 88 1 -0.06 -0.03 -0.01 -0.01 -0.01 0.00 0.09 0.05 0.01 89 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 90 1 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 92 1 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 1112.2333 1123.1629 1128.6379 Red. masses -- 2.6209 4.4840 4.2431 Frc consts -- 1.9103 3.3327 3.1845 IR Inten -- 62.5425 204.3760 29.1835 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.05 0.00 -0.01 -0.01 0.00 0.03 0.03 2 6 0.01 0.00 -0.11 0.02 0.00 0.00 -0.04 -0.01 -0.03 3 6 -0.10 -0.13 0.17 0.00 0.01 -0.01 -0.01 -0.03 0.05 4 6 0.00 -0.03 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 5 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 -0.30 -0.19 0.32 -0.02 0.02 -0.03 0.01 -0.09 0.14 7 1 0.35 -0.25 -0.45 -0.01 -0.01 0.01 0.07 0.00 -0.08 8 1 0.25 0.20 0.24 0.03 0.02 0.03 -0.05 -0.04 -0.07 9 1 0.04 0.09 -0.01 0.03 0.02 0.02 -0.07 -0.05 -0.09 10 8 -0.05 0.03 0.04 -0.01 0.00 0.00 0.02 0.00 0.00 11 8 -0.03 0.01 0.06 0.00 0.00 0.00 0.02 0.00 0.01 12 8 0.06 0.12 -0.10 0.00 -0.01 0.01 0.01 0.03 -0.02 13 1 -0.02 -0.04 0.19 0.00 0.01 -0.01 -0.01 -0.01 0.06 14 8 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.03 -0.01 0.00 0.03 -0.01 -0.01 -0.10 0.02 16 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 17 8 -0.01 0.03 0.03 0.00 0.01 0.01 0.01 -0.02 -0.02 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 20 1 0.02 0.05 0.04 0.00 0.01 0.01 -0.02 -0.04 -0.03 21 1 0.01 -0.02 -0.04 0.00 0.00 -0.01 -0.01 0.01 0.02 22 1 0.01 -0.04 -0.02 0.00 -0.01 0.00 -0.01 0.03 0.01 23 6 -0.03 0.00 -0.01 0.05 0.01 0.05 0.03 -0.08 0.03 24 6 -0.01 0.01 0.00 0.00 -0.03 0.03 -0.02 0.11 -0.06 25 6 0.02 -0.01 -0.01 0.02 0.02 -0.02 0.03 -0.07 -0.03 26 6 -0.04 0.00 0.02 0.00 0.00 0.00 0.28 0.19 -0.19 27 6 0.03 -0.03 -0.05 -0.02 -0.02 0.01 -0.05 0.03 -0.02 28 1 0.02 0.04 0.00 0.03 0.02 0.04 0.13 -0.22 0.16 29 1 0.05 0.01 0.01 0.01 -0.01 -0.06 -0.38 -0.21 -0.13 30 1 -0.08 -0.01 0.01 0.02 0.00 0.01 0.33 0.27 -0.20 31 1 -0.02 0.00 0.01 -0.01 0.03 0.00 -0.09 -0.12 0.01 32 1 -0.01 -0.01 0.00 -0.05 0.00 0.00 -0.09 0.18 -0.10 33 8 0.01 0.00 0.01 -0.03 0.01 -0.05 0.01 -0.03 0.03 34 8 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.02 35 8 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.04 0.01 0.03 36 1 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 0.01 -0.12 37 8 0.01 0.01 -0.01 0.00 0.00 0.00 -0.15 -0.13 0.15 38 1 0.06 0.04 -0.07 -0.03 -0.01 0.02 -0.03 -0.10 0.07 39 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 0.00 0.01 40 8 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.03 -0.02 41 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.02 42 6 0.00 0.00 0.00 -0.15 0.10 -0.07 -0.01 -0.01 -0.01 43 6 0.00 0.00 0.00 0.05 0.12 0.06 0.00 0.00 0.01 44 6 0.00 0.00 0.00 -0.02 -0.06 0.00 0.01 0.01 -0.01 45 6 -0.01 -0.02 0.00 0.01 0.02 -0.03 -0.01 0.01 0.00 46 6 0.00 0.00 0.00 0.07 0.04 0.04 0.01 0.01 -0.02 47 1 -0.01 0.00 0.00 -0.19 0.08 -0.14 0.01 0.01 0.05 48 1 0.03 0.02 0.02 0.04 -0.05 0.06 -0.01 0.00 -0.02 49 1 -0.02 -0.02 0.00 -0.21 0.11 0.04 -0.01 -0.01 0.00 50 1 0.01 0.01 0.00 0.05 -0.06 -0.08 0.01 0.01 -0.03 51 1 0.00 -0.01 -0.01 0.20 0.14 -0.03 0.00 0.00 0.01 52 8 0.00 0.00 0.00 0.09 -0.09 0.02 0.00 0.00 0.00 53 8 0.00 0.00 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 55 1 0.00 0.00 0.00 0.02 -0.08 0.04 -0.01 0.02 -0.01 56 8 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 57 1 0.00 -0.01 -0.01 0.00 0.11 0.02 0.02 -0.03 0.01 58 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.01 0.01 0.01 59 8 0.00 0.00 0.00 -0.03 0.04 -0.03 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 64 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 65 6 0.00 0.01 0.00 0.11 0.14 -0.05 0.00 0.00 0.00 66 6 -0.02 0.01 0.00 0.01 0.03 0.06 0.00 0.00 0.00 67 6 0.01 0.01 0.00 0.00 0.13 0.17 0.00 0.01 0.01 68 6 0.01 -0.01 -0.01 0.00 0.08 0.04 0.00 0.00 0.00 69 6 0.00 0.00 0.01 -0.12 -0.09 -0.03 -0.01 0.00 0.00 70 1 0.00 0.01 0.00 0.15 0.23 -0.04 0.01 0.01 -0.01 71 1 0.00 0.02 0.01 -0.10 0.25 0.34 0.00 0.02 0.02 72 1 0.01 -0.02 -0.01 0.04 0.08 0.01 0.00 0.01 0.00 73 1 0.01 0.00 0.01 -0.17 -0.09 -0.06 -0.01 -0.01 -0.01 74 1 0.00 0.00 -0.01 0.15 -0.10 -0.13 0.01 -0.01 -0.01 75 8 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 76 8 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 77 1 -0.02 0.02 -0.04 -0.02 0.02 -0.02 0.00 0.00 0.00 78 8 0.00 -0.01 -0.01 -0.01 -0.13 -0.14 0.00 -0.01 -0.01 79 1 -0.01 0.02 0.01 -0.07 0.26 0.10 0.00 0.02 0.01 80 8 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 81 1 0.00 0.00 -0.01 0.09 0.01 -0.09 0.00 0.00 0.00 82 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 83 8 0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 85 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.04 -0.03 -0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 88 1 -0.01 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 89 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 90 1 0.00 -0.02 0.01 0.00 0.01 0.00 0.03 -0.01 0.04 91 1 -0.01 0.02 -0.01 0.01 -0.02 0.01 0.02 -0.05 0.05 92 1 0.01 -0.02 0.00 0.00 0.02 0.00 -0.03 0.07 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 1134.7234 1135.5437 1142.2683 Red. masses -- 3.7869 3.5736 3.3648 Frc consts -- 2.8729 2.7149 2.5867 IR Inten -- 331.1988 16.3650 175.3723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.08 -0.01 0.06 0.06 -0.01 0.13 0.12 2 6 -0.07 -0.01 -0.02 -0.05 -0.01 -0.01 -0.05 -0.01 -0.05 3 6 -0.02 -0.03 0.07 -0.01 -0.02 0.05 -0.04 -0.04 0.10 4 6 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.03 -0.02 -0.03 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.02 6 1 0.12 -0.13 0.19 0.09 -0.09 0.14 0.09 -0.15 0.24 7 1 0.02 0.06 -0.02 0.02 0.04 -0.01 0.04 0.03 -0.07 8 1 -0.22 -0.16 -0.24 -0.16 -0.12 -0.17 -0.29 -0.22 -0.32 9 1 -0.08 -0.11 -0.11 -0.06 -0.08 -0.08 -0.06 -0.15 -0.18 10 8 0.05 -0.02 -0.02 0.04 -0.01 -0.02 0.06 -0.03 -0.04 11 8 0.03 -0.01 -0.02 0.02 0.00 -0.01 0.04 -0.01 -0.01 12 8 0.02 0.04 -0.03 0.01 0.03 -0.02 0.03 0.05 -0.04 13 1 -0.03 -0.01 0.07 -0.02 -0.01 0.05 -0.03 0.00 0.08 14 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 15 1 -0.02 -0.16 0.04 -0.01 -0.11 0.03 -0.02 -0.20 0.05 16 6 -0.02 0.01 0.01 -0.01 0.01 0.01 -0.03 0.03 0.02 17 8 0.01 -0.05 -0.05 0.01 -0.04 -0.03 0.02 -0.08 -0.07 18 8 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 -0.04 -0.02 -0.01 19 6 0.04 0.03 0.03 0.03 0.02 0.02 0.06 0.05 0.04 20 1 -0.05 -0.11 -0.09 -0.03 -0.08 -0.07 -0.07 -0.18 -0.15 21 1 -0.03 0.04 0.07 -0.02 0.03 0.05 -0.05 0.06 0.12 22 1 -0.03 0.08 0.04 -0.02 0.06 0.03 -0.05 0.12 0.06 23 6 -0.09 0.01 -0.09 -0.06 0.00 -0.06 0.07 0.01 0.08 24 6 0.07 -0.01 -0.05 0.04 -0.01 -0.03 -0.05 -0.05 0.05 25 6 -0.08 0.00 0.17 -0.05 0.00 0.11 0.04 0.02 -0.09 26 6 -0.07 0.01 -0.05 -0.04 0.01 -0.04 0.00 -0.03 0.07 27 6 0.06 -0.01 0.03 0.04 -0.01 0.02 -0.06 -0.01 0.01 28 1 -0.09 0.05 -0.11 -0.06 0.03 -0.07 0.06 0.02 0.07 29 1 -0.08 0.09 0.30 -0.04 0.06 0.20 0.09 -0.05 -0.19 30 1 0.01 0.00 -0.04 0.00 0.01 -0.04 0.04 -0.12 0.11 31 1 0.03 -0.05 0.06 0.02 -0.04 0.04 -0.04 0.17 0.00 32 1 0.08 -0.03 -0.03 0.04 -0.03 -0.03 -0.06 -0.03 0.04 33 8 0.04 -0.01 0.08 0.03 0.00 0.05 -0.05 0.03 -0.09 34 8 -0.07 -0.02 0.01 -0.05 -0.02 0.01 0.05 0.02 -0.01 35 8 0.07 0.01 -0.09 0.04 0.01 -0.06 -0.03 -0.01 0.04 36 1 0.06 0.02 -0.07 0.04 0.03 -0.04 -0.04 -0.01 0.07 37 8 0.01 0.01 0.01 0.00 0.00 0.01 0.02 0.02 -0.04 38 1 0.08 0.04 -0.06 0.06 0.03 -0.05 -0.04 0.00 0.02 39 6 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 40 8 0.01 -0.03 0.03 0.01 -0.02 0.02 -0.01 0.02 -0.02 41 8 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 42 6 0.01 -0.01 0.00 -0.03 0.02 -0.03 -0.03 0.03 -0.01 43 6 -0.02 -0.02 0.02 0.02 0.01 -0.03 0.03 0.07 0.01 44 6 -0.01 0.04 -0.03 0.01 -0.04 0.04 0.00 -0.05 0.01 45 6 0.03 0.02 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.01 46 6 0.02 0.02 -0.02 0.04 0.03 0.00 0.00 -0.02 0.02 47 1 0.02 0.00 0.02 -0.05 0.02 -0.05 -0.05 0.02 -0.05 48 1 -0.04 0.04 -0.06 0.01 -0.05 0.06 0.04 -0.05 0.06 49 1 0.03 -0.01 0.00 -0.03 0.02 -0.01 -0.08 0.06 0.02 50 1 0.00 0.04 0.02 0.05 0.03 0.00 -0.01 -0.07 -0.04 51 1 -0.04 -0.03 0.01 0.08 0.02 -0.06 0.05 0.08 -0.01 52 8 0.00 0.00 -0.01 0.00 -0.01 0.02 0.03 -0.03 0.00 53 8 0.04 0.00 0.02 -0.02 0.01 -0.02 -0.06 -0.04 -0.02 54 8 -0.01 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 55 1 0.01 -0.07 0.02 -0.01 0.08 -0.03 0.01 0.00 0.01 56 8 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 57 1 0.01 -0.02 0.01 0.02 0.02 0.01 -0.01 0.06 0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 60 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 61 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 63 1 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 -0.01 0.00 64 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 65 6 0.02 -0.03 -0.03 0.00 0.08 0.03 0.00 -0.02 0.00 66 6 -0.04 0.01 -0.01 0.09 -0.03 0.03 -0.05 0.04 -0.02 67 6 0.04 0.11 0.03 -0.08 -0.11 0.03 0.03 -0.04 -0.08 68 6 -0.13 -0.04 0.09 0.18 0.08 -0.12 -0.01 -0.02 0.01 69 6 -0.04 0.04 0.00 0.01 -0.09 -0.02 0.03 0.04 0.02 70 1 0.07 -0.11 -0.11 -0.06 0.23 0.14 -0.01 -0.07 -0.02 71 1 0.05 0.21 0.07 -0.11 -0.19 0.04 0.06 -0.12 -0.15 72 1 -0.22 -0.12 0.15 0.33 0.22 -0.21 -0.04 -0.07 0.03 73 1 -0.05 -0.04 -0.20 -0.02 0.02 0.25 0.08 0.03 0.02 74 1 0.09 -0.04 -0.06 -0.05 0.00 0.05 -0.11 0.06 0.01 75 8 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 76 8 0.01 -0.01 0.02 -0.03 0.02 -0.04 0.02 -0.01 0.03 77 1 -0.08 0.06 -0.14 0.12 -0.09 0.22 -0.03 0.02 -0.06 78 8 -0.01 -0.06 -0.05 0.01 0.04 0.03 0.00 0.04 0.05 79 1 -0.04 0.08 0.03 0.02 -0.01 -0.01 0.02 -0.09 -0.03 80 8 0.10 0.00 -0.05 -0.14 0.00 0.07 0.00 0.00 0.00 81 1 -0.05 -0.02 0.10 0.10 0.03 -0.17 -0.04 0.01 0.04 82 6 0.01 0.00 0.02 -0.02 0.00 -0.02 0.01 0.00 0.00 83 8 -0.02 -0.01 0.00 0.04 0.02 0.00 -0.01 -0.01 0.00 84 8 0.01 0.01 0.00 -0.02 -0.02 0.00 0.01 0.01 0.00 85 6 0.01 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 86 1 -0.01 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.01 87 1 -0.01 0.00 -0.01 0.03 0.01 0.01 -0.02 -0.01 -0.01 88 1 0.04 0.03 0.00 -0.05 -0.05 0.00 0.02 0.02 0.00 89 6 -0.01 0.03 0.00 -0.01 0.02 0.00 0.00 -0.02 0.00 90 1 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.03 0.00 91 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 0.02 -0.03 0.01 92 1 0.02 -0.05 0.01 0.01 -0.03 0.00 0.00 0.04 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 155 156 A A A Frequencies -- 1144.7043 1157.6398 1165.4148 Red. masses -- 4.2604 3.7403 4.0814 Frc consts -- 3.2892 2.9533 3.2661 IR Inten -- 72.6853 50.4058 96.1339 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.06 -0.10 0.01 0.00 0.00 -0.01 0.00 0.00 7 1 -0.02 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.13 0.10 0.14 -0.02 -0.01 -0.01 0.01 0.01 0.01 9 1 0.02 0.07 0.09 0.00 -0.01 -0.01 0.00 0.00 0.00 10 8 -0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.09 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 0.08 0.07 0.00 -0.01 -0.01 0.00 0.00 0.00 21 1 0.02 -0.03 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.02 -0.06 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 23 6 -0.05 -0.01 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.01 24 6 0.03 0.01 -0.03 0.01 0.02 0.00 0.00 -0.01 0.00 25 6 -0.04 -0.01 0.10 0.00 -0.01 -0.01 0.00 0.00 0.00 26 6 -0.01 0.03 -0.07 0.00 -0.01 0.02 0.00 0.00 0.00 27 6 0.05 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 1 -0.04 -0.01 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 29 1 -0.07 0.05 0.19 0.01 0.00 -0.01 -0.02 0.00 -0.01 30 1 0.01 0.09 -0.09 -0.03 -0.02 0.02 0.02 0.00 0.00 31 1 0.03 -0.10 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 32 1 0.01 -0.01 -0.04 0.02 0.03 0.00 0.00 -0.01 0.00 33 8 0.03 -0.01 0.05 0.01 -0.01 0.01 0.00 0.01 -0.01 34 8 -0.05 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 35 8 0.03 0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 36 1 0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.01 -0.01 37 8 -0.02 -0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 38 1 0.04 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 39 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.11 0.07 -0.06 0.04 -0.03 0.01 0.03 -0.02 0.02 43 6 0.06 0.17 0.03 0.07 0.04 0.20 -0.05 -0.10 -0.06 44 6 0.00 -0.09 0.01 -0.07 0.26 -0.17 0.01 -0.03 0.04 45 6 -0.01 0.04 -0.02 0.13 -0.03 0.03 -0.02 0.00 0.00 46 6 0.07 0.04 0.01 -0.06 0.02 0.01 0.00 -0.02 -0.01 47 1 -0.12 0.06 -0.10 0.02 0.01 0.08 0.05 -0.03 0.01 48 1 0.06 -0.12 0.11 -0.05 0.42 -0.35 -0.06 -0.07 0.00 49 1 -0.19 0.13 0.04 -0.06 -0.17 0.05 0.14 -0.01 -0.04 50 1 0.04 -0.06 -0.10 -0.10 -0.01 0.01 0.03 0.06 0.07 51 1 0.14 0.17 -0.05 0.14 0.10 0.38 -0.08 -0.11 -0.08 52 8 0.08 -0.08 0.02 0.02 0.00 -0.05 -0.05 0.03 0.01 53 8 -0.13 -0.10 -0.04 -0.07 -0.04 -0.05 0.14 0.05 0.07 54 8 0.00 0.04 0.00 -0.01 -0.15 0.03 0.00 0.02 -0.01 55 1 0.02 -0.03 0.02 0.02 -0.34 0.15 -0.02 0.10 -0.03 56 8 0.00 -0.03 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 57 1 0.01 0.09 0.02 -0.05 -0.03 -0.03 0.01 -0.04 0.00 58 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 59 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 61 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 63 1 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 64 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 65 6 0.01 -0.02 -0.01 0.03 0.06 -0.02 0.10 0.17 -0.10 66 6 -0.11 0.08 -0.04 -0.02 0.04 0.00 -0.11 0.16 -0.02 67 6 0.07 -0.08 -0.16 0.01 -0.05 -0.02 0.06 -0.12 -0.07 68 6 -0.01 -0.04 0.03 0.05 0.03 -0.02 -0.03 0.08 0.04 69 6 0.05 0.07 0.04 -0.03 -0.05 0.01 -0.18 -0.03 -0.07 70 1 -0.01 -0.11 -0.03 0.05 0.10 -0.02 0.16 0.18 -0.15 71 1 0.11 -0.24 -0.29 0.00 -0.09 -0.03 0.15 -0.13 -0.18 72 1 -0.07 -0.11 0.05 0.07 0.17 0.01 0.01 0.30 0.08 73 1 0.15 0.05 0.04 -0.09 -0.03 0.01 -0.29 -0.02 -0.12 74 1 -0.23 0.13 0.00 -0.13 0.04 -0.03 -0.43 0.15 -0.14 75 8 -0.01 -0.04 0.00 0.00 -0.05 0.01 -0.01 -0.17 0.03 76 8 0.05 -0.03 0.06 0.02 -0.01 0.01 0.06 -0.04 0.05 77 1 -0.04 0.03 -0.11 0.04 -0.03 0.06 0.12 -0.07 0.16 78 8 0.00 0.08 0.10 0.01 0.02 0.02 0.01 0.04 0.05 79 1 0.05 -0.17 -0.06 0.01 0.01 0.02 0.02 -0.01 0.02 80 8 0.01 0.00 -0.01 -0.03 0.00 0.01 0.02 -0.02 -0.01 81 1 -0.07 0.02 0.07 0.00 -0.01 -0.01 0.04 -0.01 -0.02 82 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 83 8 -0.03 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 84 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 85 6 0.02 0.01 0.01 0.00 0.01 0.01 -0.01 0.01 0.02 86 1 -0.03 -0.01 -0.02 -0.04 -0.03 -0.01 -0.10 -0.07 -0.04 87 1 -0.03 -0.01 -0.02 0.04 0.01 -0.02 0.05 0.00 -0.05 88 1 0.06 0.04 0.00 0.04 0.00 0.00 0.11 0.03 -0.01 89 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 1177.1955 1177.9064 1180.9576 Red. masses -- 3.7785 1.3378 1.2882 Frc consts -- 3.0851 1.0936 1.0585 IR Inten -- 125.7105 2.1864 7.5015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 0.00 0.03 -0.01 0.00 0.01 0.02 0.00 -0.01 8 1 -0.07 -0.05 -0.06 -0.01 -0.01 -0.01 0.01 0.01 0.01 9 1 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.01 0.00 21 1 -0.02 0.01 0.02 0.00 0.00 0.00 0.01 0.01 0.00 22 1 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 23 6 -0.03 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 0.00 24 6 0.20 0.22 0.03 0.03 0.03 0.00 -0.01 -0.01 0.00 25 6 0.02 -0.07 -0.16 0.00 -0.01 -0.02 0.00 0.00 0.01 26 6 0.03 -0.06 0.09 0.00 -0.01 0.01 0.00 0.00 -0.01 27 6 -0.02 0.07 -0.05 0.00 0.01 -0.01 0.00 0.00 0.00 28 1 -0.03 0.09 -0.07 -0.01 0.02 -0.01 -0.04 0.01 -0.03 29 1 0.23 -0.10 -0.25 0.04 -0.02 -0.04 -0.01 0.01 0.03 30 1 -0.37 -0.04 0.05 -0.06 -0.01 0.01 0.02 0.00 0.00 31 1 -0.07 -0.09 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 32 1 0.13 0.34 0.00 0.02 0.05 0.00 0.00 -0.03 0.00 33 8 0.02 -0.10 0.08 0.00 -0.02 0.01 0.00 0.01 0.00 34 8 -0.18 -0.08 0.02 -0.03 -0.01 0.00 0.01 0.01 0.00 35 8 -0.04 0.00 0.07 -0.01 0.00 0.01 0.00 0.00 -0.01 36 1 -0.08 0.01 0.17 -0.01 0.00 0.03 0.01 0.00 -0.01 37 8 0.02 0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 39 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 40 8 0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.01 41 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 42 6 -0.01 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 43 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 44 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 45 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.07 0.06 -0.04 0.01 0.01 -0.01 0.00 0.00 0.00 47 1 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.02 -0.05 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 49 1 0.02 -0.04 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 50 1 0.00 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 51 1 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 52 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.03 -0.09 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 58 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 60 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 62 1 0.06 -0.07 0.05 0.01 -0.01 0.01 -0.07 0.07 -0.05 63 1 -0.03 0.09 -0.01 0.00 0.01 0.00 0.04 -0.09 0.02 64 1 0.01 0.05 0.01 0.00 0.01 0.00 -0.03 -0.04 -0.02 65 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 68 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 70 1 -0.02 0.03 0.03 0.03 -0.05 -0.05 0.00 0.00 0.00 71 1 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 72 1 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 73 1 0.01 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 75 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 82 6 0.01 0.00 -0.02 -0.01 0.00 0.04 0.00 0.00 0.00 83 8 -0.02 0.01 -0.01 0.03 -0.03 0.03 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 85 6 0.02 -0.03 0.05 -0.05 0.08 -0.09 0.00 0.00 0.00 86 1 -0.02 0.07 -0.10 -0.02 -0.21 0.20 0.00 0.00 0.00 87 1 -0.27 -0.14 -0.09 0.63 0.31 0.18 0.00 0.00 0.00 88 1 0.18 0.21 -0.01 -0.34 -0.47 0.01 0.00 0.00 0.00 89 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.12 -0.06 0.01 90 1 -0.04 0.13 -0.06 -0.01 0.02 -0.01 -0.18 0.65 -0.21 91 1 0.08 -0.07 0.00 0.01 -0.01 0.00 0.41 -0.42 0.12 92 1 0.07 -0.02 0.01 0.01 0.00 0.00 0.28 0.07 0.03 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 160 161 162 A A A Frequencies -- 1181.2828 1181.3950 1187.5265 Red. masses -- 1.2588 1.2663 1.4530 Frc consts -- 1.0350 1.0413 1.2073 IR Inten -- 4.8392 1.1420 32.2562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.04 -0.05 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.09 0.10 0.00 0.00 0.00 20 1 0.00 0.01 0.00 -0.01 0.20 -0.21 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.16 0.58 0.30 0.00 0.00 0.00 22 1 0.00 -0.01 -0.01 -0.17 -0.36 -0.54 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 30 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 31 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 33 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.02 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.03 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.08 -0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.44 -0.43 0.32 0.00 0.00 0.00 -0.01 0.01 -0.01 63 1 -0.22 0.56 -0.13 0.00 0.00 0.00 0.00 -0.01 0.00 64 1 0.17 0.21 0.11 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 70 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.12 -0.16 -0.17 71 1 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.01 -0.02 72 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.04 -0.01 73 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.09 74 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 -0.02 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 77 1 0.01 0.00 0.01 0.00 0.00 0.00 0.05 -0.03 0.07 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.02 82 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 0.09 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.09 -0.09 86 1 0.01 0.01 0.00 0.00 0.00 0.00 0.55 0.43 0.15 87 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.31 -0.03 0.22 88 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.44 -0.01 0.04 89 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.03 0.10 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 91 1 0.06 -0.06 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 92 1 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 164 165 A A A Frequencies -- 1207.1838 1214.7039 1218.0298 Red. masses -- 1.3216 1.1562 1.1689 Frc consts -- 1.1347 1.0052 1.0218 IR Inten -- 3.3040 4.6544 60.2441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.30 -0.24 0.32 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.39 0.03 0.34 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.03 -0.03 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 -0.11 -0.10 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.05 -0.09 0.18 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.05 0.48 -0.12 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.06 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.06 0.20 0.18 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.09 -0.08 -0.13 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.09 -0.13 -0.07 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.02 -0.02 0.02 0.00 0.01 -0.01 29 1 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.01 30 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.01 0.04 0.01 0.00 0.00 0.00 32 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.03 -0.02 0.03 0.00 0.00 0.00 39 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.04 -0.04 -0.09 0.00 0.00 0.00 0.00 -0.01 -0.02 48 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 52 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 58 6 -0.04 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.01 59 8 -0.04 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.09 0.00 -0.10 0.00 0.00 0.00 0.01 0.00 -0.01 62 1 -0.10 -0.27 0.29 0.00 0.00 0.00 -0.03 -0.01 0.02 63 1 0.07 -0.23 0.41 0.00 0.00 0.00 0.01 -0.03 0.04 64 1 -0.42 0.55 -0.27 0.00 0.00 0.00 -0.06 0.05 -0.03 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 0.04 68 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.05 0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 70 1 0.00 0.01 0.01 0.00 0.00 0.00 0.02 -0.10 -0.06 71 1 -0.03 -0.04 0.02 0.00 0.00 0.00 0.29 0.33 -0.19 72 1 -0.02 0.00 0.02 0.00 0.00 0.00 0.22 -0.06 -0.20 73 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.10 -0.06 -0.13 74 1 0.05 -0.01 0.00 0.00 0.00 0.00 -0.45 0.10 0.04 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 77 1 -0.03 0.02 -0.05 0.00 0.00 0.00 0.28 -0.17 0.45 78 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 81 1 -0.03 0.01 0.03 0.00 0.00 0.00 0.19 0.00 -0.19 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 86 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.07 -0.05 -0.02 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 -0.01 89 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 90 1 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 0.00 0.02 91 1 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 -0.02 0.02 92 1 0.00 0.00 0.00 0.04 -0.06 0.02 -0.02 0.04 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 167 168 A A A Frequencies -- 1218.2364 1221.9129 1240.4471 Red. masses -- 1.4906 1.5447 2.7043 Frc consts -- 1.3034 1.3589 2.4517 IR Inten -- 18.0236 109.5287 76.6885 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.03 0.07 0.06 2 6 0.03 0.00 -0.01 -0.08 0.02 0.02 0.21 0.00 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 4 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.02 -0.04 5 6 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.02 0.04 6 1 -0.02 0.02 -0.01 -0.06 0.08 -0.11 -0.12 0.17 -0.20 7 1 -0.04 -0.01 0.02 0.28 0.03 -0.21 -0.11 -0.03 0.01 8 1 -0.02 -0.01 -0.01 0.01 0.01 -0.01 -0.27 -0.20 -0.26 9 1 0.03 0.02 0.02 -0.07 -0.01 0.00 0.25 0.09 0.06 10 8 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 -0.07 -0.03 11 8 -0.02 0.01 0.02 0.06 -0.02 -0.04 -0.15 0.05 0.12 12 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 13 1 0.00 -0.01 0.00 0.02 0.06 -0.09 0.04 0.03 -0.09 14 8 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.01 0.00 15 1 0.00 0.03 -0.01 -0.04 -0.32 0.08 -0.01 -0.07 0.02 16 6 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.00 0.00 17 8 -0.02 0.00 0.00 0.08 -0.01 -0.01 0.07 -0.03 -0.03 18 8 0.01 0.00 0.00 -0.03 0.00 0.00 -0.04 -0.01 -0.01 19 6 0.03 -0.01 -0.01 -0.11 0.02 0.03 -0.06 0.02 0.03 20 1 -0.04 -0.12 -0.11 0.12 0.41 0.37 0.06 0.23 0.21 21 1 -0.06 0.05 0.08 0.19 -0.16 -0.27 0.12 -0.09 -0.16 22 1 -0.06 0.08 0.04 0.19 -0.27 -0.14 0.12 -0.16 -0.09 23 6 0.01 -0.01 0.01 0.01 0.00 0.00 -0.02 -0.02 0.00 24 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 25 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 26 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 27 6 0.01 -0.01 -0.01 -0.01 0.01 0.03 0.04 -0.01 -0.09 28 1 0.07 -0.18 0.12 -0.01 -0.04 0.01 0.10 0.02 0.05 29 1 -0.03 -0.02 -0.02 0.03 -0.01 -0.03 -0.04 0.05 0.08 30 1 0.01 -0.01 0.00 0.00 -0.09 0.04 -0.06 0.32 -0.12 31 1 0.01 -0.03 -0.01 -0.01 0.03 0.02 0.03 -0.14 -0.09 32 1 -0.01 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.05 -0.01 33 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 34 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 0.01 0.00 -0.02 -0.01 0.00 0.02 0.02 0.00 -0.04 37 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 38 1 0.00 0.00 0.00 0.06 0.03 -0.06 -0.22 -0.11 0.22 39 6 -0.04 0.05 -0.06 -0.01 0.00 0.00 0.00 0.02 -0.02 40 8 0.02 -0.05 -0.06 0.00 -0.01 -0.03 0.01 0.00 0.03 41 8 0.00 0.02 0.04 0.00 0.01 0.01 0.00 -0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 71 1 0.02 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 72 1 0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 73 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 74 1 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.02 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 -0.02 0.05 0.13 0.00 0.01 0.04 -0.01 0.00 -0.01 90 1 -0.16 0.08 -0.34 -0.04 0.01 -0.10 0.01 0.01 0.03 91 1 -0.03 0.26 -0.36 -0.03 0.10 -0.12 0.04 -0.06 0.05 92 1 0.32 -0.59 0.19 0.07 -0.16 0.05 0.00 0.04 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 169 170 171 A A A Frequencies -- 1244.5220 1248.3302 1250.7046 Red. masses -- 1.2845 1.2606 1.2091 Frc consts -- 1.1722 1.1574 1.1143 IR Inten -- 17.9579 39.1336 128.2642 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.04 0.00 0.02 -0.04 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 0.01 0.00 -0.01 -0.03 -0.04 0.07 0.01 -0.02 0.03 7 1 0.00 0.00 0.00 0.05 -0.02 -0.04 0.06 0.00 -0.04 8 1 0.00 0.00 0.00 0.04 0.03 0.03 0.04 0.03 0.03 9 1 0.01 0.00 0.00 -0.12 -0.02 -0.04 -0.09 -0.01 -0.02 10 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 11 8 0.00 0.00 0.00 0.04 -0.01 0.00 0.04 -0.01 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 -0.02 -0.04 0.07 -0.01 -0.01 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 -0.04 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 21 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 22 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 23 6 0.00 0.00 0.00 0.01 -0.01 0.03 -0.01 -0.01 0.00 24 6 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.01 -0.01 0.00 25 6 0.01 0.00 0.00 -0.05 -0.01 0.00 -0.01 0.00 0.00 26 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.03 27 6 0.00 -0.01 0.01 -0.01 0.06 -0.04 -0.01 0.00 -0.02 28 1 -0.01 0.02 -0.02 0.04 -0.11 0.09 0.00 0.09 -0.04 29 1 -0.07 -0.03 -0.03 0.35 0.19 0.16 0.04 0.04 0.04 30 1 0.02 -0.05 0.02 -0.15 0.39 -0.14 -0.04 0.41 -0.11 31 1 0.00 0.05 0.01 0.01 -0.31 -0.09 0.08 0.06 -0.12 32 1 -0.01 0.00 -0.01 0.07 -0.04 0.05 0.01 -0.04 0.01 33 8 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.01 0.00 34 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 36 1 0.01 0.00 -0.03 -0.04 -0.01 0.13 0.00 -0.01 0.00 37 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 -0.01 -0.01 38 1 0.02 0.01 -0.02 -0.23 -0.12 0.22 -0.32 -0.15 0.31 39 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.02 0.02 0.00 0.02 -0.02 0.01 -0.02 0.03 0.00 43 6 -0.01 0.02 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 44 6 0.02 0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 45 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 46 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 47 1 -0.04 0.01 -0.07 0.04 -0.03 0.02 -0.06 0.02 -0.08 48 1 -0.23 -0.13 -0.12 0.18 0.09 0.10 -0.29 -0.15 -0.16 49 1 0.16 -0.16 -0.07 -0.14 0.16 0.07 0.20 -0.24 -0.10 50 1 0.04 0.10 0.12 -0.05 -0.10 -0.11 0.04 0.14 0.18 51 1 -0.04 0.01 0.01 -0.01 -0.02 -0.02 0.00 0.03 0.04 52 8 0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 53 8 -0.01 -0.02 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 54 8 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 55 1 -0.04 0.19 -0.08 0.03 -0.16 0.07 -0.06 0.25 -0.11 56 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 57 1 -0.02 -0.11 -0.02 0.01 0.15 0.02 -0.04 -0.19 -0.04 58 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 59 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 63 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 64 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 65 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.03 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 67 6 -0.01 -0.08 -0.04 -0.01 -0.03 -0.02 0.01 0.03 0.02 68 6 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 69 6 -0.03 0.06 0.04 -0.02 0.02 0.01 0.02 -0.02 -0.01 70 1 0.06 -0.28 -0.15 0.01 -0.09 -0.04 0.00 0.07 0.02 71 1 -0.13 0.18 0.22 -0.05 0.08 0.09 0.04 -0.08 -0.08 72 1 0.22 0.32 -0.10 0.10 0.13 -0.04 -0.09 -0.12 0.04 73 1 0.11 -0.09 -0.29 0.00 -0.03 -0.12 0.02 0.02 0.11 74 1 0.14 0.02 0.05 0.05 0.01 0.02 -0.04 -0.01 -0.02 75 8 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 76 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.09 0.06 -0.14 -0.03 0.02 -0.05 0.02 -0.02 0.04 78 8 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 79 1 -0.06 0.33 0.24 -0.02 0.14 0.10 0.02 -0.13 -0.10 80 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 81 1 0.10 0.02 -0.10 0.03 0.00 -0.04 -0.03 0.00 0.03 82 6 0.00 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 83 8 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.07 -0.04 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 87 1 0.04 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 88 1 0.10 0.02 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 90 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 91 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.03 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 1251.8933 1278.6896 1279.1064 Red. masses -- 1.2643 1.6004 1.7228 Frc consts -- 1.1674 1.5417 1.6608 IR Inten -- 6.3228 58.5712 161.7046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.01 3 6 -0.01 0.00 0.00 -0.04 -0.05 0.04 0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 6 1 0.04 0.02 -0.05 0.21 0.03 -0.15 -0.04 0.00 0.02 7 1 0.03 0.02 -0.01 -0.04 0.11 0.07 0.00 -0.02 -0.01 8 1 0.00 0.00 0.00 -0.13 -0.09 -0.11 0.02 0.02 0.02 9 1 0.00 0.02 0.02 0.15 0.04 0.07 -0.02 -0.01 -0.01 10 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 11 8 0.01 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 13 1 0.02 0.03 -0.05 0.08 0.17 -0.28 -0.01 -0.03 0.05 14 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 0.00 0.01 0.07 -0.02 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.01 0.00 17 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 -0.01 0.02 0.02 0.00 0.00 0.00 22 1 -0.01 0.01 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 23 6 -0.03 -0.01 -0.03 0.01 -0.03 0.00 0.00 0.00 0.00 24 6 -0.01 0.03 -0.02 0.01 -0.02 0.01 0.01 0.00 0.00 25 6 0.04 0.00 0.00 -0.07 -0.03 -0.02 0.01 0.00 0.00 26 6 -0.02 0.01 0.04 0.05 0.02 -0.03 -0.01 0.00 0.00 27 6 -0.01 -0.07 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 28 1 -0.05 0.31 -0.19 -0.12 0.29 -0.23 0.02 -0.03 0.03 29 1 -0.27 -0.16 -0.14 0.47 0.18 0.15 -0.04 -0.04 -0.04 30 1 0.12 0.24 -0.03 0.07 0.05 -0.04 0.01 -0.01 0.00 31 1 0.13 0.49 -0.10 0.00 0.14 -0.02 0.00 0.00 0.01 32 1 -0.05 0.03 -0.04 0.09 -0.04 0.06 -0.02 0.02 -0.02 33 8 0.01 -0.01 0.03 0.00 0.02 0.00 0.00 0.00 0.00 34 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 35 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 36 1 0.03 0.02 -0.07 -0.08 -0.03 0.23 0.00 0.01 0.00 37 8 0.02 -0.01 -0.02 -0.03 0.00 0.03 0.00 0.00 0.00 38 1 -0.25 -0.12 0.25 0.17 0.09 -0.18 -0.02 -0.01 0.02 39 6 0.03 -0.01 0.03 0.05 -0.05 0.09 -0.01 0.01 -0.02 40 8 -0.01 0.00 -0.03 -0.03 0.02 -0.08 0.00 0.00 0.01 41 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 42 6 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 43 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 44 6 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 45 6 0.01 0.01 0.00 0.00 -0.02 0.01 0.01 -0.03 0.00 46 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 47 1 0.04 0.00 0.09 0.01 -0.05 -0.08 0.05 -0.03 0.01 48 1 0.19 0.09 0.10 -0.07 -0.03 -0.04 -0.04 0.00 -0.02 49 1 -0.13 0.16 0.06 -0.02 0.01 0.02 -0.07 0.14 0.05 50 1 0.00 -0.07 -0.12 0.01 -0.02 -0.06 0.03 -0.07 -0.14 51 1 0.01 -0.01 -0.03 -0.03 0.00 0.02 -0.02 0.00 0.04 52 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 54 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 55 1 0.03 -0.16 0.07 -0.02 0.07 -0.03 -0.02 0.08 -0.03 56 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 57 1 0.04 0.13 0.03 -0.02 0.10 0.00 0.03 0.23 0.03 58 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 59 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 63 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.04 66 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 67 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.03 0.03 0.03 68 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.03 0.09 -0.02 69 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.03 -0.03 0.00 70 1 0.00 -0.04 -0.01 0.02 -0.03 -0.03 0.18 -0.36 -0.30 71 1 -0.02 0.05 0.04 -0.01 -0.04 -0.01 -0.08 -0.33 -0.03 72 1 0.05 0.07 -0.02 -0.01 -0.03 0.00 -0.06 -0.21 -0.06 73 1 -0.01 -0.01 -0.06 0.02 -0.02 -0.02 0.14 -0.17 -0.27 74 1 0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 78 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 79 1 -0.01 0.07 0.05 0.01 -0.03 -0.02 0.04 -0.24 -0.17 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 81 1 0.02 0.00 -0.02 -0.01 0.00 0.01 -0.08 0.00 0.07 82 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.06 0.01 0.12 83 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.09 0.00 -0.08 84 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 85 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.01 0.04 86 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.14 -0.04 -0.05 87 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.13 -0.03 -0.12 88 1 -0.01 -0.01 0.00 0.03 0.01 0.00 0.30 0.09 -0.05 89 6 0.01 0.00 0.02 0.02 -0.02 0.03 0.00 0.00 0.00 90 1 -0.01 0.00 -0.05 -0.02 0.02 -0.10 0.00 0.00 0.02 91 1 -0.03 0.05 -0.06 -0.06 0.09 -0.11 0.01 -0.02 0.02 92 1 0.01 -0.04 0.02 -0.02 -0.02 0.02 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 1283.8900 1287.3680 1301.1976 Red. masses -- 1.6722 1.2831 1.5114 Frc consts -- 1.6240 1.2529 1.5077 IR Inten -- 202.1527 117.3346 123.3311 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.09 -0.04 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.47 0.03 -0.22 0.04 0.00 -0.01 0.00 0.01 -0.01 7 1 0.11 0.25 0.03 0.02 0.02 0.00 0.00 0.00 0.00 8 1 -0.23 -0.15 -0.18 -0.02 -0.01 -0.01 0.00 0.00 0.00 9 1 0.13 0.06 0.11 0.00 0.00 0.01 0.00 0.00 0.00 10 8 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.09 0.23 -0.37 0.00 0.01 -0.01 0.00 0.00 0.00 14 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 16 6 0.03 -0.06 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 -0.04 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 0.06 0.05 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.03 0.05 0.05 0.00 0.00 0.01 0.00 0.00 0.00 23 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 25 6 0.02 0.01 0.01 0.01 0.01 0.01 -0.01 0.00 0.00 26 6 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 28 1 0.14 -0.20 0.20 0.05 -0.06 0.07 0.03 0.00 0.02 29 1 -0.16 -0.07 -0.06 -0.03 -0.06 -0.08 0.09 0.00 -0.03 30 1 -0.05 0.00 0.01 0.02 0.00 0.00 0.05 0.02 -0.01 31 1 -0.04 -0.14 0.03 -0.01 -0.01 0.02 0.01 0.07 0.00 32 1 -0.02 0.01 -0.01 -0.04 0.05 -0.04 0.03 -0.01 0.02 33 8 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.03 0.01 -0.09 -0.01 0.02 0.03 -0.02 0.00 0.04 37 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.11 -0.05 0.11 -0.04 -0.02 0.03 0.01 0.01 -0.01 39 6 -0.03 0.03 -0.06 -0.01 0.02 -0.03 0.00 0.01 -0.01 40 8 0.02 -0.01 0.05 0.01 -0.01 0.02 0.00 0.00 0.01 41 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.02 43 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 0.01 44 6 0.00 -0.01 0.00 0.00 0.03 0.01 0.00 -0.01 0.00 45 6 0.00 0.02 0.00 0.01 -0.09 0.01 0.00 0.00 0.00 46 6 0.01 -0.01 0.00 -0.02 0.06 0.03 0.00 0.00 0.00 47 1 -0.01 0.03 0.05 0.10 -0.15 -0.15 -0.02 0.07 0.14 48 1 0.06 0.03 0.03 -0.31 -0.15 -0.12 -0.01 -0.04 0.02 49 1 0.01 -0.02 -0.01 -0.09 0.22 0.08 0.00 -0.01 0.00 50 1 -0.02 0.02 0.05 0.13 -0.11 -0.32 -0.04 0.01 0.06 51 1 0.02 0.00 -0.02 -0.08 0.01 0.09 -0.07 -0.04 -0.09 52 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 54 8 0.00 0.00 0.00 0.02 -0.02 0.02 0.00 0.01 0.00 55 1 0.01 -0.07 0.03 -0.08 0.38 -0.17 0.01 -0.03 0.01 56 8 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 57 1 0.00 -0.09 -0.01 0.06 0.53 0.06 -0.01 -0.03 -0.01 58 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 62 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 0.02 63 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 64 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 65 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.02 67 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.03 -0.02 68 6 0.00 0.01 0.00 -0.01 -0.03 0.00 0.08 -0.11 -0.02 69 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.04 -0.04 70 1 0.01 -0.03 -0.02 -0.04 0.12 0.08 0.00 0.01 -0.01 71 1 -0.01 -0.02 0.00 0.04 0.10 -0.01 0.00 0.16 0.03 72 1 0.00 -0.01 -0.01 -0.01 0.08 0.06 -0.19 0.38 0.43 73 1 0.01 -0.01 -0.03 -0.04 0.07 0.13 -0.37 0.18 0.12 74 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.14 -0.04 -0.04 75 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 77 1 0.00 0.00 0.00 0.01 0.00 0.02 0.11 -0.06 0.18 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 79 1 0.00 -0.01 -0.01 -0.01 0.05 0.04 -0.02 0.10 0.08 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 81 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.32 0.00 0.29 82 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.05 0.02 0.07 83 8 0.01 0.00 0.00 -0.02 0.00 0.01 0.05 0.00 -0.04 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 85 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.02 86 1 -0.01 0.00 0.00 0.03 0.01 0.01 -0.05 0.01 -0.02 87 1 0.01 0.00 -0.01 -0.02 0.01 0.02 0.07 -0.02 -0.06 88 1 0.02 0.00 0.00 -0.05 -0.01 0.01 0.15 0.05 -0.03 89 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 90 1 0.01 -0.01 0.05 0.01 -0.01 0.03 0.00 0.00 0.01 91 1 0.05 -0.07 0.07 0.02 -0.03 0.03 0.01 -0.01 0.01 92 1 -0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 178 179 180 A A A Frequencies -- 1302.8610 1306.7759 1309.0091 Red. masses -- 1.4524 1.4458 1.7810 Frc consts -- 1.4526 1.4547 1.7980 IR Inten -- 115.1559 18.4598 197.7544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 2 6 0.01 0.00 0.01 -0.02 0.01 -0.01 0.07 -0.04 0.03 3 6 0.00 0.02 -0.01 0.02 -0.04 0.02 -0.07 0.13 -0.06 4 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.03 -0.07 -0.03 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 0.03 6 1 0.01 0.02 -0.01 -0.07 0.03 -0.06 0.29 -0.16 0.29 7 1 0.03 0.00 -0.02 -0.08 -0.05 0.03 0.28 0.23 -0.09 8 1 0.01 0.01 0.01 0.01 0.01 0.01 -0.07 -0.04 -0.05 9 1 -0.01 0.01 0.00 -0.01 0.04 0.02 0.10 -0.20 -0.10 10 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.02 0.00 11 8 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.03 0.01 0.02 12 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 13 1 -0.01 -0.03 0.05 0.03 0.08 -0.11 -0.09 -0.28 0.42 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.02 0.02 15 1 -0.01 -0.04 0.01 0.01 0.10 -0.03 -0.05 -0.36 0.09 16 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.04 -0.07 -0.06 17 8 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.03 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 20 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.03 0.03 21 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.06 0.04 22 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.04 0.05 23 6 -0.03 0.01 -0.02 0.01 0.00 0.01 0.01 -0.01 0.00 24 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 25 6 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 26 6 0.00 0.03 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 27 6 -0.01 -0.07 0.03 0.00 0.03 -0.01 -0.01 0.00 0.00 28 1 0.23 -0.01 0.15 -0.07 -0.01 -0.04 -0.09 0.06 -0.10 29 1 0.51 -0.05 -0.20 -0.13 0.02 0.06 -0.05 0.05 0.09 30 1 0.33 0.13 -0.04 -0.08 -0.04 0.01 -0.04 -0.04 0.01 31 1 0.05 0.42 0.00 -0.01 -0.16 0.00 0.01 -0.02 -0.02 32 1 0.12 -0.04 0.07 0.02 -0.02 0.02 0.01 -0.02 0.01 33 8 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 34 8 -0.02 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 35 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.10 -0.04 0.27 0.03 0.02 -0.08 0.01 0.00 -0.03 37 8 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 38 1 0.05 0.03 -0.06 -0.02 -0.01 0.02 0.05 0.03 -0.05 39 6 -0.03 0.06 -0.09 0.01 -0.02 0.03 0.01 -0.01 0.03 40 8 0.02 -0.02 0.07 -0.01 0.01 -0.02 -0.01 0.01 -0.02 41 8 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 42 6 0.00 -0.02 -0.04 0.00 -0.05 -0.13 0.00 -0.01 -0.04 43 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 45 6 0.01 -0.01 0.01 0.03 -0.05 0.00 0.01 -0.01 0.00 46 6 0.01 0.00 0.01 -0.01 0.00 0.05 0.00 0.00 0.01 47 1 -0.01 0.11 0.24 0.00 0.33 0.72 0.00 0.09 0.20 48 1 -0.04 -0.04 0.00 -0.15 -0.16 0.02 -0.04 -0.05 0.01 49 1 -0.01 -0.06 0.01 -0.07 0.12 0.05 -0.02 0.04 0.02 50 1 -0.10 0.01 0.11 -0.14 0.01 0.18 -0.04 0.00 0.05 51 1 0.03 0.01 -0.02 0.06 0.01 -0.06 0.01 0.00 -0.02 52 8 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 55 1 0.00 0.02 -0.01 -0.03 0.14 -0.06 -0.01 0.04 -0.02 56 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 57 1 -0.04 -0.02 -0.02 0.02 0.14 0.02 0.00 0.04 0.01 58 6 0.01 0.01 0.00 0.04 0.03 -0.01 0.01 0.01 0.00 59 8 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 60 8 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 62 1 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 0.00 0.01 63 1 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 -0.01 0.01 64 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 67 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 68 6 -0.02 0.02 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 69 6 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 70 1 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 71 1 0.01 -0.02 -0.01 0.03 0.03 -0.02 0.00 0.00 0.00 72 1 0.04 -0.07 -0.08 0.03 -0.03 -0.05 0.00 0.00 0.00 73 1 0.07 -0.03 -0.01 0.05 0.01 0.07 0.01 0.00 0.00 74 1 0.03 0.01 0.01 0.04 0.00 -0.01 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.02 0.01 -0.04 -0.02 0.01 -0.04 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.07 0.00 -0.06 0.07 0.00 -0.06 0.00 0.00 0.00 82 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 89 6 -0.02 0.02 -0.02 0.01 -0.01 0.01 0.01 -0.01 0.01 90 1 0.02 -0.03 0.08 -0.01 0.01 -0.03 0.00 0.00 -0.01 91 1 0.06 -0.08 0.09 -0.02 0.02 -0.03 -0.03 0.03 -0.03 92 1 0.03 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 181 182 183 A A A Frequencies -- 1311.3894 1332.3158 1333.5748 Red. masses -- 1.7318 1.3931 1.4385 Frc consts -- 1.7547 1.4570 1.5072 IR Inten -- 79.8540 65.1600 136.2536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.04 6 1 0.01 0.00 0.01 -0.08 0.01 0.01 0.31 0.04 -0.16 7 1 0.01 0.01 0.00 -0.07 -0.15 -0.02 0.28 0.49 0.04 8 1 0.00 0.00 0.00 -0.08 -0.06 -0.09 0.29 0.21 0.31 9 1 0.00 -0.01 0.00 -0.11 0.10 0.04 0.18 -0.24 -0.14 10 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.01 11 8 0.00 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 0.04 -0.07 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.09 -0.02 16 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.04 0.07 0.07 17 8 0.00 0.00 0.00 0.00 0.01 0.01 0.03 -0.04 -0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 20 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.04 -0.06 -0.05 21 1 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.07 -0.04 22 1 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.04 -0.06 23 6 0.00 0.00 0.00 0.02 0.03 -0.01 -0.02 -0.01 0.00 24 6 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.01 25 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 0.00 -0.01 -0.01 26 6 0.00 0.00 0.00 0.10 -0.02 0.03 0.03 -0.01 0.01 27 6 0.00 0.00 0.00 -0.06 -0.06 0.01 -0.01 0.00 -0.01 28 1 0.00 0.00 0.00 -0.05 -0.09 0.00 0.19 0.08 0.09 29 1 0.01 0.00 0.00 -0.27 0.26 0.46 -0.10 0.07 0.14 30 1 0.00 0.00 0.00 -0.41 0.06 -0.02 -0.15 -0.01 0.00 31 1 0.00 0.01 0.00 0.11 0.38 -0.16 0.03 0.05 -0.05 32 1 0.00 0.00 0.00 0.13 -0.22 0.10 0.03 -0.10 0.03 33 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 34 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 36 1 0.00 0.00 0.00 0.04 0.01 -0.13 0.01 0.00 -0.04 37 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.11 0.06 -0.11 0.03 0.01 -0.03 39 6 0.00 0.00 0.00 -0.03 0.03 -0.05 0.00 0.01 -0.01 40 8 0.00 0.00 0.00 0.01 -0.01 0.04 0.00 0.00 0.01 41 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 42 6 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 43 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 45 6 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 46 6 0.00 0.00 -0.01 0.02 0.02 0.01 0.01 0.01 0.01 47 1 0.02 -0.05 -0.08 0.02 -0.03 -0.03 0.01 -0.02 -0.02 48 1 0.09 0.07 0.03 -0.03 -0.05 0.04 -0.01 -0.03 0.03 49 1 0.01 0.00 0.00 -0.06 -0.01 0.01 -0.03 -0.03 0.00 50 1 0.00 -0.01 -0.02 -0.13 -0.11 -0.03 -0.06 -0.07 -0.03 51 1 0.15 0.08 0.11 0.00 0.00 0.02 0.00 0.00 0.01 52 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 -0.02 0.01 -0.01 0.06 -0.03 -0.01 0.03 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 -0.05 0.00 0.01 -0.03 0.00 0.00 -0.03 0.00 58 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 59 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 63 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 64 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.09 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.07 -0.06 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.04 -0.10 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.19 0.28 -0.10 -0.01 0.00 0.01 -0.01 0.00 0.01 72 1 0.09 -0.10 -0.13 0.00 -0.01 0.00 0.00 0.00 0.00 73 1 -0.11 0.24 0.58 0.01 0.00 0.00 0.01 0.00 0.00 74 1 0.12 -0.04 -0.10 -0.01 0.00 0.01 0.00 0.00 0.01 75 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.08 0.06 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 78 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.02 0.13 0.09 0.00 0.01 0.00 0.00 0.00 0.00 80 8 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.31 -0.02 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 82 6 -0.06 0.03 0.09 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.06 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 84 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 6 -0.04 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.04 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.09 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.17 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.01 -0.03 0.04 0.00 0.00 0.01 91 1 0.00 0.00 0.00 0.03 -0.04 0.05 0.01 -0.01 0.01 92 1 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 184 185 186 A A A Frequencies -- 1335.9189 1339.2086 1341.0525 Red. masses -- 1.3284 1.3559 1.3076 Frc consts -- 1.3968 1.4327 1.3855 IR Inten -- 11.1458 17.3679 4.2118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.03 0.01 -0.02 -0.01 0.00 0.00 -0.11 -0.01 0.05 7 1 0.02 0.03 0.00 0.00 -0.01 0.00 -0.08 -0.08 0.02 8 1 0.02 0.02 0.02 0.00 0.00 0.00 -0.03 -0.02 -0.04 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 16 6 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.03 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.02 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 0.02 23 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.08 -0.07 0.00 24 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 25 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.02 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.02 27 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.05 0.00 28 1 -0.02 -0.02 0.00 0.02 0.01 0.01 0.65 0.41 0.26 29 1 -0.03 0.05 0.07 -0.01 0.00 0.00 -0.10 0.04 0.09 30 1 -0.07 0.01 0.00 0.00 0.00 0.00 -0.11 -0.01 0.01 31 1 0.04 0.06 -0.05 -0.01 0.00 0.02 -0.27 0.11 0.36 32 1 0.09 -0.01 0.06 -0.02 -0.01 -0.01 0.03 -0.15 0.02 33 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.04 34 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.02 -0.04 0.00 0.00 0.01 0.01 0.00 -0.02 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.02 0.01 -0.02 0.00 0.00 0.00 0.02 0.01 -0.02 39 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.03 0.00 0.02 40 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 6 -0.02 0.01 0.01 0.02 0.00 0.01 0.00 0.00 0.00 44 6 0.05 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 45 6 -0.08 -0.05 0.05 0.02 0.01 -0.01 -0.01 -0.01 0.00 46 6 -0.01 -0.05 -0.07 0.00 0.01 0.02 0.01 0.00 0.00 47 1 -0.06 0.08 0.02 0.02 -0.03 -0.02 0.00 0.00 0.00 48 1 0.08 0.28 -0.29 -0.02 -0.08 0.07 0.01 0.03 -0.03 49 1 0.27 0.41 0.03 -0.06 -0.10 -0.01 0.02 0.05 0.00 50 1 0.23 0.40 0.30 -0.06 -0.11 -0.08 -0.03 0.00 0.03 51 1 -0.06 0.00 0.00 -0.06 -0.04 -0.05 -0.01 0.00 0.00 52 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 54 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.04 -0.18 0.08 0.00 0.01 -0.01 0.00 -0.01 0.00 56 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.05 0.33 0.05 -0.01 -0.08 -0.01 0.01 0.03 0.01 58 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 59 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 63 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 64 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 66 6 -0.01 0.01 -0.01 -0.03 0.04 -0.03 0.00 0.00 0.00 67 6 -0.01 -0.01 0.03 -0.02 -0.03 0.14 0.00 0.00 0.00 68 6 0.00 -0.01 -0.01 0.00 -0.04 -0.04 0.00 0.00 0.00 69 6 0.01 0.01 0.01 0.00 0.03 0.02 0.00 0.00 0.00 70 1 0.01 0.04 0.00 0.03 0.03 -0.02 0.00 0.00 0.00 71 1 0.10 -0.02 -0.09 0.41 -0.09 -0.39 -0.01 0.00 0.01 72 1 0.02 0.08 0.00 0.16 0.38 -0.01 -0.01 -0.01 0.00 73 1 -0.03 0.00 -0.03 -0.09 -0.02 -0.15 0.00 0.00 0.00 74 1 0.07 -0.05 -0.08 0.30 -0.20 -0.35 -0.01 0.00 0.01 75 8 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 77 1 -0.03 0.02 -0.05 -0.12 0.08 -0.18 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 79 1 0.01 -0.05 -0.04 0.04 -0.23 -0.15 0.00 0.00 0.00 80 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 81 1 0.02 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 90 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.02 -0.03 91 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.03 92 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 187 188 189 A A A Frequencies -- 1350.6616 1352.3632 1356.6311 Red. masses -- 1.3191 2.8571 1.8622 Frc consts -- 1.4178 3.0787 2.0192 IR Inten -- 8.2819 271.5294 132.3209 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.08 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.06 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 -0.12 0.09 7 1 0.00 0.00 0.00 0.01 0.02 0.00 0.08 -0.39 -0.23 8 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.15 -0.09 -0.14 9 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.16 0.34 0.41 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.10 0.12 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 15 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.08 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.12 0.11 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.09 -0.08 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.11 -0.07 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.08 -0.10 23 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 24 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 28 1 0.00 0.00 0.00 -0.04 -0.04 -0.01 0.09 0.05 0.03 29 1 -0.01 0.00 0.00 0.01 -0.02 -0.03 -0.01 0.00 0.00 30 1 -0.01 0.00 0.00 0.03 0.01 0.00 0.00 -0.02 0.01 31 1 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.04 -0.02 0.05 32 1 -0.02 0.00 -0.01 -0.07 -0.01 -0.04 0.01 -0.01 0.00 33 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.04 -0.04 -0.08 0.00 0.00 0.00 43 6 0.02 0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 44 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.05 0.01 0.00 0.00 0.00 0.00 47 1 -0.01 0.00 -0.01 0.40 -0.20 0.03 0.01 0.00 0.00 48 1 -0.05 -0.08 0.01 -0.01 0.02 -0.05 0.00 0.00 0.00 49 1 -0.06 -0.02 0.01 0.03 0.06 0.02 0.00 0.00 0.00 50 1 -0.06 -0.02 0.03 -0.47 -0.23 0.15 0.00 -0.01 -0.01 51 1 -0.22 -0.11 -0.13 0.08 0.00 -0.12 0.00 0.00 0.00 52 8 0.00 0.00 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 53 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.01 0.00 0.02 0.06 0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.01 -0.11 -0.03 0.28 0.00 0.00 0.01 59 8 0.00 0.00 -0.01 0.01 0.07 -0.17 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.02 -0.07 0.07 0.00 0.00 0.00 62 1 0.00 0.01 -0.01 -0.05 0.23 -0.29 0.00 0.00 -0.01 63 1 0.00 0.01 -0.01 -0.01 0.22 -0.25 0.00 0.00 -0.01 64 1 0.00 0.00 0.00 -0.09 0.11 0.03 0.00 0.00 0.00 65 6 -0.09 -0.08 0.01 0.01 0.00 0.00 0.00 0.00 0.00 66 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 68 6 -0.03 0.03 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 69 6 0.07 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 70 1 0.39 0.68 -0.24 -0.04 -0.05 0.02 0.00 0.00 0.00 71 1 -0.04 0.01 0.04 -0.03 -0.03 0.02 0.00 0.00 0.00 72 1 0.06 -0.12 -0.13 -0.09 0.03 0.09 0.00 0.00 0.00 73 1 -0.27 0.00 -0.25 0.01 0.00 0.02 0.00 0.00 0.00 74 1 0.01 0.07 0.09 -0.02 0.00 0.00 0.00 0.00 0.00 75 8 0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 76 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.05 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 80 8 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 81 1 0.07 0.00 -0.06 -0.01 -0.02 0.02 0.00 0.00 0.00 82 6 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 190 191 192 A A A Frequencies -- 1359.9012 1364.5995 1371.8015 Red. masses -- 1.3277 1.3789 1.2756 Frc consts -- 1.4466 1.5129 1.4143 IR Inten -- 14.1479 43.0375 29.3496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 25 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.02 0.00 -0.02 -0.02 0.00 0.01 0.01 0.00 29 1 -0.01 0.04 0.06 0.02 0.00 -0.01 0.01 0.00 0.00 30 1 0.02 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 31 1 0.00 0.01 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 32 1 0.13 -0.10 0.07 -0.04 0.00 -0.02 0.03 0.02 0.02 33 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 -0.03 0.01 -0.01 0.01 -0.02 0.00 0.00 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 -0.02 -0.06 -0.04 -0.01 -0.02 0.01 0.01 0.01 43 6 0.00 0.01 0.00 -0.03 0.01 -0.07 -0.03 -0.02 -0.06 44 6 0.01 -0.01 -0.01 0.00 0.00 0.03 -0.04 0.02 -0.02 45 6 -0.03 0.05 -0.03 -0.08 0.00 -0.01 0.04 0.00 0.02 46 6 -0.07 0.01 0.09 0.08 0.04 0.05 -0.02 -0.02 -0.04 47 1 0.16 0.03 0.24 0.06 -0.03 0.06 -0.01 0.00 -0.05 48 1 0.08 0.08 -0.03 0.12 0.38 -0.27 0.11 -0.05 0.24 49 1 0.29 -0.16 -0.14 0.40 0.09 -0.12 -0.09 0.07 0.06 50 1 0.63 0.02 -0.51 -0.36 -0.37 -0.10 0.07 0.17 0.13 51 1 0.09 0.03 -0.03 -0.07 0.12 0.42 0.52 0.23 0.24 52 8 0.00 0.01 0.00 0.02 -0.02 0.01 -0.01 0.01 0.01 53 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 54 8 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 0.00 0.01 55 1 0.00 -0.04 0.02 -0.01 0.03 -0.01 -0.03 0.14 -0.07 56 8 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 57 1 -0.02 -0.10 -0.01 0.01 -0.10 0.00 -0.01 0.01 0.00 58 6 -0.02 0.00 0.05 0.02 0.01 -0.04 -0.01 0.00 0.01 59 8 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 0.00 -0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 62 1 0.00 0.04 -0.05 0.00 -0.03 0.04 0.00 0.01 -0.01 63 1 0.00 0.03 -0.04 0.00 -0.03 0.04 0.00 0.01 -0.01 64 1 -0.02 0.02 0.00 0.02 -0.01 0.00 0.00 0.01 0.00 65 6 -0.01 -0.01 0.00 -0.01 -0.03 0.00 -0.02 -0.06 0.01 66 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.03 0.00 69 6 0.00 0.01 0.00 -0.01 0.01 0.00 -0.06 0.03 -0.02 70 1 0.05 0.08 -0.03 0.09 0.16 -0.04 0.25 0.31 -0.16 71 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 72 1 -0.01 0.01 0.02 0.00 0.04 0.02 -0.01 0.15 0.10 73 1 0.02 0.00 -0.01 0.11 -0.01 0.00 0.43 -0.03 0.10 74 1 0.00 0.01 0.02 0.02 0.00 0.01 0.05 0.00 0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 77 1 0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.01 0.04 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 81 1 0.00 0.00 0.00 -0.02 0.01 0.02 -0.08 0.00 0.07 82 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 88 1 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 91 1 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 92 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 193 194 195 A A A Frequencies -- 1378.1858 1383.4293 1389.3877 Red. masses -- 1.2078 1.3824 1.3287 Frc consts -- 1.3517 1.5589 1.5112 IR Inten -- 7.7787 58.7552 12.7080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.08 0.02 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.16 0.50 0.09 0.00 0.00 0.00 0.01 0.02 0.00 8 1 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 -0.29 0.48 0.30 0.00 0.00 0.00 -0.03 0.03 0.01 10 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.06 0.10 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.13 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 16 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 24 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.03 -0.01 25 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.03 0.05 26 6 0.00 0.00 0.01 0.00 0.00 0.00 0.05 -0.01 0.00 27 6 0.04 -0.01 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 28 1 -0.14 -0.05 -0.06 0.00 0.00 0.00 0.05 -0.02 0.04 29 1 -0.01 0.07 0.10 0.00 0.00 0.00 0.04 -0.09 -0.14 30 1 0.06 0.08 -0.01 0.00 0.00 0.00 -0.33 0.01 -0.03 31 1 -0.27 0.11 0.33 0.00 0.00 0.00 0.02 0.08 -0.03 32 1 -0.07 0.07 -0.03 -0.01 0.01 0.00 -0.12 0.17 -0.08 33 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.02 0.11 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 38 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.01 -0.02 39 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 -0.05 43 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 -0.07 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.03 45 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 47 1 -0.02 0.01 0.00 0.02 -0.02 -0.01 -0.29 0.18 -0.01 48 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.11 -0.13 0.30 49 1 0.01 0.01 0.00 0.02 0.01 -0.01 0.05 -0.05 0.00 50 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.10 0.06 -0.01 51 1 0.00 0.00 0.01 0.04 0.00 -0.05 -0.38 0.03 0.55 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.02 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 57 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 58 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 62 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.04 -0.05 63 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.04 64 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.04 0.00 65 6 0.00 0.00 0.00 -0.03 0.06 0.04 0.00 0.02 0.00 66 6 0.00 0.00 0.00 0.04 -0.02 -0.11 0.00 0.00 -0.01 67 6 0.00 0.00 0.00 -0.02 -0.01 0.06 0.01 0.00 0.01 68 6 0.00 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 -0.01 69 6 0.00 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.00 70 1 0.00 0.00 0.00 0.17 -0.14 -0.25 -0.04 -0.05 0.01 71 1 0.00 0.00 0.00 0.19 0.23 -0.07 -0.01 -0.02 0.01 72 1 0.00 0.00 0.00 -0.07 0.04 0.12 -0.01 0.01 0.00 73 1 0.00 0.00 0.00 -0.06 0.05 0.08 -0.15 0.01 -0.05 74 1 0.00 0.00 0.00 0.08 0.42 0.66 -0.01 0.03 0.05 75 8 0.00 0.00 0.00 -0.01 -0.05 0.02 0.00 0.00 0.00 76 8 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.12 0.06 -0.20 -0.01 0.00 -0.02 78 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.02 -0.15 -0.12 0.01 -0.03 -0.02 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.07 -0.01 0.06 0.02 0.00 -0.01 82 6 0.00 0.00 0.00 0.03 -0.03 -0.03 0.00 0.00 0.00 83 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.04 -0.03 0.01 -0.01 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 92 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 196 197 198 A A A Frequencies -- 1389.5889 1393.5485 1400.5484 Red. masses -- 1.3636 1.3177 1.3265 Frc consts -- 1.5514 1.5077 1.5330 IR Inten -- 17.0058 15.2704 8.0286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.01 -0.01 2 6 -0.01 0.01 0.00 0.00 -0.02 -0.03 0.01 0.00 0.01 3 6 0.00 0.00 0.00 0.04 0.02 0.00 -0.01 -0.01 0.00 4 6 0.01 0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.02 0.00 -0.02 -0.12 -0.01 0.09 0.04 0.01 -0.03 7 1 -0.02 -0.05 0.00 0.10 0.22 0.00 -0.03 -0.05 0.01 8 1 0.01 0.01 0.01 -0.03 -0.03 -0.02 0.01 0.01 0.01 9 1 0.05 -0.06 -0.03 0.02 0.22 0.21 -0.05 -0.05 -0.06 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.01 -0.01 -0.01 -0.05 0.08 0.00 0.01 -0.02 14 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 0.01 0.02 0.13 -0.03 -0.01 -0.04 0.01 16 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 23 6 0.02 -0.01 0.02 -0.02 0.04 -0.03 0.01 -0.01 0.01 24 6 -0.01 0.06 0.02 -0.03 0.04 -0.03 0.00 -0.02 0.00 25 6 0.01 -0.06 -0.08 0.01 0.02 0.05 0.00 0.01 0.00 26 6 -0.08 0.02 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 27 6 0.02 0.01 0.00 -0.03 0.01 0.04 0.01 0.00 -0.02 28 1 -0.08 0.04 -0.07 0.20 -0.07 0.16 -0.06 0.01 -0.05 29 1 -0.07 0.15 0.25 -0.01 -0.18 -0.23 0.01 0.01 0.00 30 1 0.56 -0.01 0.04 -0.07 -0.09 0.01 -0.08 0.02 -0.01 31 1 -0.05 -0.13 0.07 0.28 -0.12 -0.33 -0.10 0.05 0.12 32 1 0.24 -0.31 0.16 0.38 -0.37 0.21 -0.02 0.12 -0.01 33 8 0.00 0.00 -0.02 0.01 0.00 -0.03 0.00 0.00 0.01 34 8 -0.02 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 35 8 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 36 1 0.07 0.03 -0.20 0.00 -0.01 0.01 -0.01 0.00 0.02 37 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.04 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.01 -0.01 0.02 -0.04 0.05 0.00 0.01 -0.01 40 8 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.01 -0.01 -0.02 0.01 0.00 -0.09 0.04 -0.01 43 6 0.02 -0.01 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.06 44 6 -0.02 0.02 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.06 45 6 0.01 0.00 0.01 0.01 0.00 0.00 0.06 0.01 -0.03 46 6 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.02 -0.04 -0.01 47 1 -0.07 0.03 -0.05 0.17 -0.09 0.01 0.64 -0.26 0.20 48 1 0.05 -0.10 0.20 -0.01 0.02 -0.01 -0.06 0.14 -0.15 49 1 -0.04 0.03 0.03 -0.09 -0.04 0.02 -0.35 -0.08 0.07 50 1 0.00 0.05 0.05 -0.01 0.04 0.04 0.12 0.19 0.15 51 1 -0.26 0.01 0.34 -0.05 0.00 0.07 -0.17 0.03 0.27 52 8 0.01 -0.02 0.01 0.01 0.00 0.00 0.02 0.01 0.00 53 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 54 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 55 1 -0.01 0.04 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.02 0.02 0.01 0.00 0.01 0.00 -0.03 -0.10 -0.02 58 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 59 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 61 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.02 -0.01 0.00 63 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 64 1 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 65 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 66 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 70 1 -0.03 -0.05 0.01 -0.01 -0.01 0.01 -0.03 0.00 0.03 71 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 72 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.04 0.01 -0.03 73 1 -0.13 0.01 -0.05 -0.03 0.00 -0.01 -0.08 0.00 -0.05 74 1 -0.01 0.02 0.04 0.00 0.00 0.01 0.00 0.02 0.04 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.01 -0.01 0.00 0.01 0.00 -0.02 0.02 0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 88 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 90 1 0.00 -0.01 0.01 -0.01 0.05 -0.04 0.00 -0.01 0.01 91 1 0.01 -0.01 0.01 -0.05 0.04 -0.05 0.01 -0.01 0.01 92 1 0.01 -0.02 0.00 -0.03 0.06 0.00 0.01 -0.02 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 199 200 201 A A A Frequencies -- 1408.2791 1410.0625 1411.4113 Red. masses -- 1.4003 1.5256 1.6346 Frc consts -- 1.6362 1.7872 1.9185 IR Inten -- 50.1289 45.4730 31.5576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 -0.01 -0.01 -0.01 0.03 -0.01 -0.01 2 6 -0.05 0.00 -0.04 0.03 0.00 0.01 0.00 0.01 0.01 3 6 0.04 0.02 -0.01 -0.03 -0.01 0.01 0.02 0.00 0.00 4 6 -0.04 0.00 0.02 0.04 0.00 -0.02 -0.05 0.00 0.02 5 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 6 1 -0.09 -0.03 0.10 0.05 0.00 -0.03 -0.04 0.03 -0.04 7 1 0.08 0.07 -0.05 -0.10 -0.06 0.08 0.13 0.07 -0.10 8 1 0.01 -0.01 0.00 0.04 0.04 0.04 -0.09 -0.07 -0.09 9 1 0.31 0.07 0.21 -0.17 0.00 -0.08 0.00 -0.07 -0.06 10 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 8 0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.03 0.05 0.01 0.03 -0.05 -0.01 -0.04 0.05 14 8 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 15 1 0.02 0.11 -0.02 -0.02 -0.14 0.03 0.02 0.17 -0.04 16 6 0.01 -0.02 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 17 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.03 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 1 -0.01 0.03 0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 22 1 -0.01 0.02 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 23 6 -0.02 -0.05 -0.01 -0.01 0.04 -0.02 0.01 -0.03 0.02 24 6 0.00 -0.09 -0.01 -0.04 -0.05 -0.04 0.03 0.05 0.03 25 6 0.00 0.01 -0.06 0.00 0.03 -0.01 -0.01 -0.02 0.02 26 6 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 27 6 -0.04 0.03 0.04 0.03 -0.02 -0.02 -0.02 0.02 0.02 28 1 0.15 0.27 -0.05 0.01 -0.23 0.12 -0.02 0.17 -0.10 29 1 0.02 0.17 0.17 0.03 0.00 -0.06 -0.02 -0.03 0.01 30 1 0.11 -0.09 0.04 -0.03 0.07 -0.01 0.00 -0.04 0.00 31 1 0.21 -0.10 -0.26 -0.11 0.11 0.15 0.07 -0.08 -0.09 32 1 0.02 0.61 0.07 0.42 0.30 0.29 -0.35 -0.29 -0.24 33 8 0.00 0.01 0.02 0.01 0.01 0.00 -0.01 0.00 0.00 34 8 -0.01 0.01 0.00 -0.02 0.00 0.01 0.02 0.00 -0.01 35 8 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 36 1 0.08 0.03 -0.20 0.07 0.01 -0.18 -0.06 -0.01 0.16 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 39 6 -0.01 0.03 -0.04 0.01 -0.03 0.04 -0.01 0.02 -0.03 40 8 0.01 -0.01 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 41 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 42 6 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.01 0.01 0.00 43 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 44 6 -0.01 0.00 -0.01 0.00 0.02 -0.03 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 47 1 0.09 -0.04 0.02 0.11 -0.07 0.00 0.07 -0.02 0.03 48 1 0.01 -0.03 0.05 0.04 -0.10 0.14 -0.01 0.01 -0.02 49 1 0.03 0.01 -0.01 0.15 0.01 -0.03 0.01 0.04 0.00 50 1 0.01 0.00 0.00 -0.05 -0.03 0.00 0.02 0.02 0.03 51 1 0.02 0.00 0.01 0.14 0.03 -0.01 0.08 0.05 0.06 52 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 54 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 55 1 0.00 0.02 -0.01 -0.01 0.03 -0.02 0.00 0.01 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.02 -0.02 0.01 0.02 0.05 0.01 -0.02 -0.02 -0.01 58 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 63 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 0.01 0.01 -0.05 0.05 0.08 -0.07 0.06 0.11 66 6 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.01 0.00 0.04 67 6 0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 -0.02 68 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 69 6 0.01 0.00 0.00 0.04 -0.01 -0.03 0.03 -0.01 -0.05 70 1 0.01 -0.03 -0.02 0.17 -0.18 -0.24 0.27 -0.23 -0.36 71 1 -0.02 -0.04 0.01 -0.07 -0.10 0.02 -0.04 -0.05 -0.01 72 1 0.02 0.02 -0.02 0.02 0.04 -0.02 -0.02 -0.02 0.02 73 1 -0.07 0.01 -0.02 -0.20 0.05 0.00 -0.15 0.06 0.04 74 1 -0.01 -0.01 -0.01 -0.06 -0.12 -0.17 -0.09 -0.18 -0.29 75 8 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 0.01 -0.03 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.01 0.00 0.01 0.03 -0.02 0.04 0.02 -0.02 0.04 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 79 1 0.00 -0.01 -0.01 0.00 0.03 0.02 -0.01 0.09 0.06 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.00 -0.01 0.03 0.01 -0.02 -0.02 0.00 0.01 82 6 0.01 0.00 -0.01 0.04 -0.03 -0.04 0.06 -0.04 -0.06 83 8 0.00 0.00 0.00 -0.02 0.00 0.02 -0.03 0.00 0.02 84 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 85 6 0.00 0.00 0.00 0.02 0.01 0.00 0.02 0.01 -0.01 86 1 0.00 -0.01 0.00 -0.03 -0.06 0.00 -0.04 -0.08 0.00 87 1 -0.01 0.00 0.00 -0.07 0.00 0.02 -0.09 0.00 0.03 88 1 -0.01 0.00 0.00 -0.07 -0.02 0.02 -0.10 -0.03 0.02 89 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 90 1 0.01 -0.04 0.03 -0.01 0.04 -0.04 0.01 -0.03 0.03 91 1 0.03 -0.03 0.04 -0.04 0.04 -0.04 0.03 -0.03 0.03 92 1 0.03 -0.06 0.00 -0.04 0.06 0.00 0.03 -0.05 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 202 203 204 A A A Frequencies -- 1412.1119 1414.0033 1422.4051 Red. masses -- 1.5266 1.4304 1.4481 Frc consts -- 1.7936 1.6851 1.7262 IR Inten -- 6.3285 3.6582 17.7517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 -0.02 -0.07 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.09 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 -0.12 0.21 0.00 0.01 -0.01 0.00 0.00 0.01 7 1 -0.23 -0.12 0.19 0.01 0.00 -0.01 0.01 0.00 -0.01 8 1 0.26 0.19 0.24 -0.01 -0.01 -0.01 0.00 0.00 0.00 9 1 0.39 0.23 0.39 -0.03 -0.01 -0.03 0.04 -0.01 0.01 10 8 0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.08 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.05 -0.32 0.08 0.00 0.01 0.00 0.00 0.02 0.00 16 6 0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 24 6 0.01 0.03 0.02 -0.01 -0.02 -0.01 0.01 0.01 0.01 25 6 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.06 -0.09 0.01 0.02 -0.01 0.02 -0.05 0.03 -0.05 29 1 0.00 -0.01 0.01 0.00 0.02 0.02 0.00 -0.03 -0.02 30 1 -0.05 0.02 -0.01 0.02 0.00 0.01 -0.04 -0.01 0.00 31 1 -0.04 0.04 0.03 0.00 0.00 0.00 -0.02 -0.01 0.01 32 1 -0.16 -0.17 -0.11 0.12 0.13 0.08 -0.12 -0.11 -0.08 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 -0.04 -0.01 0.10 0.02 0.01 -0.06 -0.03 -0.01 0.08 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 0.03 0.01 43 6 0.00 0.00 -0.01 0.02 0.00 0.00 0.02 -0.03 0.02 44 6 0.00 0.00 0.01 0.01 0.00 0.01 0.04 0.07 -0.08 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.02 0.03 46 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 47 1 0.00 0.01 0.01 -0.03 0.02 -0.01 0.41 -0.21 0.07 48 1 -0.01 0.02 -0.03 -0.04 -0.01 -0.03 0.03 -0.43 0.46 49 1 -0.03 0.00 0.01 -0.07 -0.08 0.01 0.38 0.04 -0.08 50 1 0.02 0.02 0.01 0.00 0.00 -0.01 -0.05 -0.01 0.07 51 1 -0.01 0.01 0.03 -0.25 -0.07 0.03 0.09 -0.01 0.04 52 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.02 53 8 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.01 54 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 55 1 0.00 -0.01 0.01 0.01 -0.06 0.03 0.04 -0.21 0.10 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 57 1 -0.01 0.00 0.00 0.01 0.03 0.00 0.00 0.14 0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 59 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 62 1 0.00 0.00 0.00 0.01 0.01 -0.02 0.02 -0.03 0.03 63 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.04 0.02 64 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 0.00 65 6 -0.02 0.01 0.03 0.00 -0.01 0.02 0.02 -0.01 -0.03 66 6 0.00 0.00 0.01 0.04 0.03 0.00 0.01 0.00 -0.01 67 6 -0.01 0.00 -0.01 -0.10 -0.07 -0.01 -0.02 -0.01 0.00 68 6 0.01 0.01 0.00 0.10 0.06 0.02 0.01 0.02 0.00 69 6 0.00 0.00 -0.01 -0.05 -0.01 0.00 0.00 0.00 0.02 70 1 0.07 -0.05 -0.09 0.09 0.01 -0.07 -0.09 0.04 0.10 71 1 0.01 0.02 -0.02 0.25 0.39 -0.19 0.04 0.08 -0.02 72 1 -0.02 -0.03 0.02 -0.23 -0.40 0.14 -0.02 -0.09 -0.01 73 1 0.00 0.01 0.01 0.27 -0.08 0.00 -0.01 -0.04 -0.06 74 1 -0.02 -0.05 -0.08 -0.10 -0.10 -0.28 -0.02 0.02 0.01 75 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 76 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.07 0.05 -0.10 -0.02 0.02 -0.04 78 8 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 79 1 -0.01 0.04 0.03 -0.03 0.21 0.15 0.00 0.01 0.01 80 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 81 1 -0.02 0.00 0.02 -0.20 -0.01 0.18 -0.03 0.01 0.02 82 6 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 83 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 86 1 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 87 1 -0.02 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 -0.01 88 1 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.02 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 91 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 92 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 205 206 207 A A A Frequencies -- 1423.4643 1426.7857 1428.5891 Red. masses -- 1.6760 1.4785 1.4107 Frc consts -- 2.0008 1.7734 1.6963 IR Inten -- 14.9769 13.2072 23.9967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.06 0.04 -0.03 -0.02 0.02 -0.01 0.00 2 6 -0.02 0.01 -0.01 -0.05 0.03 0.01 -0.06 0.02 0.00 3 6 0.01 0.01 0.02 0.05 0.01 -0.06 0.04 0.01 -0.04 4 6 -0.07 0.09 0.10 -0.05 -0.02 0.01 -0.03 0.00 0.02 5 6 0.02 -0.05 -0.04 0.00 0.02 0.01 0.00 0.00 0.00 6 1 0.36 0.20 -0.35 -0.27 -0.16 0.27 -0.12 -0.07 0.12 7 1 0.20 -0.24 -0.30 0.12 0.14 -0.05 0.08 0.05 -0.05 8 1 0.09 0.01 0.02 -0.12 -0.08 -0.10 -0.05 -0.04 -0.05 9 1 0.16 0.00 0.08 0.44 -0.28 -0.03 0.38 -0.20 0.02 10 8 0.02 -0.03 -0.01 0.00 0.02 0.01 0.00 0.01 0.00 11 8 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 0.01 12 8 -0.01 -0.02 -0.03 0.00 0.01 0.02 0.00 0.00 0.01 13 1 -0.06 -0.22 0.29 0.02 0.10 -0.12 0.00 0.04 -0.05 14 8 0.02 -0.03 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 15 1 0.04 0.31 -0.07 0.02 0.11 -0.02 0.01 0.08 -0.02 16 6 0.04 -0.06 -0.06 -0.01 0.02 0.02 0.00 0.00 0.00 17 8 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.06 0.09 0.08 -0.02 -0.02 -0.02 0.00 -0.01 -0.01 21 1 -0.03 0.09 0.06 0.01 -0.02 -0.02 0.00 -0.01 0.00 22 1 -0.02 0.06 0.09 0.01 -0.02 -0.02 0.00 -0.01 -0.01 23 6 0.00 0.04 -0.01 -0.02 0.09 -0.04 0.04 -0.05 0.05 24 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.04 0.00 -0.05 25 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.02 0.01 0.04 26 6 0.00 0.00 0.01 -0.01 -0.02 0.02 0.02 0.03 0.00 27 6 0.03 -0.03 -0.03 0.03 -0.05 -0.03 0.02 -0.01 -0.05 28 1 -0.05 -0.21 0.08 0.03 -0.39 0.22 -0.28 0.11 -0.23 29 1 0.01 0.00 0.00 0.02 0.08 0.09 -0.02 -0.11 -0.12 30 1 -0.02 0.08 -0.02 0.10 0.16 -0.05 -0.25 -0.08 0.03 31 1 -0.15 0.11 0.18 -0.06 0.19 0.08 -0.23 0.03 0.24 32 1 0.02 -0.01 0.01 -0.17 0.05 -0.10 0.38 -0.08 0.22 33 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 34 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 36 1 0.00 0.00 0.00 0.02 0.00 -0.06 -0.05 -0.01 0.12 37 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 38 1 0.00 0.00 0.00 0.03 0.02 -0.03 -0.08 -0.05 0.08 39 6 0.01 -0.02 0.03 0.01 -0.04 0.05 -0.01 0.03 -0.05 40 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 41 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 45 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.02 46 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 47 1 0.00 0.00 0.00 0.03 -0.01 0.02 -0.07 0.02 -0.03 48 1 0.00 0.01 -0.01 0.00 0.00 0.01 -0.02 0.01 -0.04 49 1 -0.01 0.00 0.00 -0.01 0.07 0.01 -0.02 -0.19 -0.01 50 1 0.01 0.01 0.00 0.06 0.04 0.00 -0.08 -0.05 0.00 51 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.05 -0.01 -0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 -0.07 0.03 56 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 57 1 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.14 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 70 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.00 -0.04 71 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.04 0.01 72 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.03 0.05 -0.01 73 1 0.00 0.00 0.00 -0.03 0.00 -0.03 0.09 0.01 0.08 74 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 0.02 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.04 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.02 -0.01 90 1 0.00 0.04 -0.01 -0.02 0.09 -0.07 0.01 -0.07 0.05 91 1 -0.04 0.04 -0.04 -0.07 0.06 -0.06 0.06 -0.06 0.06 92 1 0.00 0.05 0.00 -0.08 0.11 -0.01 0.04 -0.09 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 208 209 210 A A A Frequencies -- 1432.5298 1439.2127 1445.0908 Red. masses -- 1.3325 1.2952 1.3234 Frc consts -- 1.6111 1.5806 1.6283 IR Inten -- 58.5665 19.5123 39.9239 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 1 -0.06 0.03 -0.01 0.02 -0.01 0.01 0.03 -0.01 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.02 -0.02 0.01 -0.01 0.01 0.01 -0.02 0.01 24 6 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 25 6 0.01 -0.01 -0.02 -0.02 0.01 0.01 -0.03 0.03 0.02 26 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.06 0.01 27 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 -0.01 28 1 0.08 -0.06 0.08 -0.04 0.04 -0.05 -0.05 0.06 -0.06 29 1 -0.04 0.06 0.09 0.04 -0.05 -0.09 0.04 -0.09 -0.17 30 1 0.08 0.00 0.00 -0.04 0.05 -0.02 0.00 0.20 -0.08 31 1 0.05 0.00 -0.05 -0.03 0.00 0.02 -0.03 -0.01 0.01 32 1 -0.08 0.06 -0.04 0.02 -0.05 0.00 0.03 -0.06 0.00 33 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 36 1 0.00 0.01 0.01 0.02 0.00 -0.07 0.07 0.01 -0.18 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 38 1 0.00 0.00 0.00 0.03 0.01 -0.03 0.11 0.06 -0.11 39 6 0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 40 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 43 6 0.02 0.00 0.00 0.01 0.00 0.02 0.06 0.01 0.04 44 6 0.07 0.02 0.02 -0.06 -0.01 -0.03 -0.04 -0.01 -0.04 45 6 -0.02 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.03 -0.03 46 6 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 47 1 0.02 0.00 0.01 0.03 -0.02 0.00 0.07 -0.04 0.01 48 1 -0.13 -0.14 -0.02 0.11 0.06 0.06 0.06 -0.03 0.09 49 1 -0.08 -0.20 -0.01 0.10 0.26 0.00 0.10 0.41 0.00 50 1 0.00 -0.02 -0.01 0.02 0.02 0.00 0.03 0.02 -0.02 51 1 -0.31 -0.09 0.02 0.00 -0.02 -0.05 -0.37 -0.16 -0.12 52 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 53 8 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 54 8 -0.03 0.01 -0.01 0.02 -0.01 0.01 0.01 0.00 0.01 55 1 0.05 -0.30 0.15 -0.04 0.23 -0.11 -0.02 0.12 -0.05 56 8 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 0.03 57 1 0.01 0.15 0.01 0.00 -0.19 -0.01 0.01 -0.31 -0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 63 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 64 1 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.02 0.00 65 6 0.00 0.00 0.02 0.01 0.01 -0.01 0.00 -0.01 0.01 66 6 -0.08 -0.01 0.01 -0.09 0.00 -0.01 0.02 0.00 0.01 67 6 0.02 0.02 -0.01 -0.04 0.00 -0.01 0.04 0.00 0.00 68 6 -0.01 -0.02 0.04 0.02 0.03 0.02 -0.01 -0.02 0.02 69 6 -0.05 -0.02 -0.05 0.02 -0.01 0.01 -0.04 -0.01 -0.03 70 1 0.12 -0.02 -0.12 -0.06 -0.06 0.04 0.08 0.02 -0.06 71 1 -0.02 -0.16 -0.05 0.13 -0.15 -0.29 -0.07 0.11 0.18 72 1 0.20 0.15 -0.09 0.05 -0.18 -0.09 0.13 0.13 -0.05 73 1 0.37 0.04 0.31 -0.14 -0.02 -0.10 0.28 0.03 0.23 74 1 0.34 -0.02 0.15 0.48 0.00 0.22 -0.14 -0.02 -0.09 75 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 76 8 0.01 0.02 -0.03 0.02 0.02 -0.03 0.00 -0.01 0.00 77 1 0.13 -0.07 0.20 0.15 -0.07 0.23 -0.04 0.02 -0.05 78 8 0.01 -0.01 0.00 0.03 -0.02 0.01 -0.02 0.01 -0.01 79 1 -0.02 0.05 0.06 -0.05 0.29 0.24 0.03 -0.18 -0.14 80 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 81 1 -0.11 0.01 0.09 -0.13 0.01 0.11 -0.05 0.01 0.04 82 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.01 -0.02 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.01 87 1 -0.01 0.01 0.02 0.01 0.00 0.01 -0.01 0.00 0.01 88 1 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 89 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 90 1 0.00 0.03 -0.02 0.00 -0.02 0.01 0.00 -0.03 0.02 91 1 -0.02 0.02 -0.02 0.01 -0.01 0.01 0.02 -0.02 0.02 92 1 -0.02 0.04 0.00 0.01 -0.02 0.00 0.02 -0.04 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 211 212 213 A A A Frequencies -- 1450.7356 1455.1514 1456.9514 Red. masses -- 1.5146 1.3425 1.4297 Frc consts -- 1.8781 1.6748 1.7881 IR Inten -- 5.7810 42.3861 45.7393 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.02 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 -0.01 0.05 -0.05 0.00 0.00 0.00 -0.02 0.07 -0.07 7 1 -0.02 0.01 0.02 0.00 0.00 0.00 -0.04 0.02 0.04 8 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.05 -0.02 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 -0.01 -0.04 0.05 0.00 0.00 0.00 -0.02 -0.06 0.08 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 22 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 23 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 25 6 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 26 6 0.00 0.16 -0.02 0.00 -0.01 0.00 0.01 0.05 0.00 27 6 0.02 -0.05 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 28 1 0.04 -0.07 0.07 0.00 0.00 0.00 -0.01 0.00 -0.01 29 1 0.14 0.12 0.17 -0.02 0.00 0.00 0.15 0.00 -0.05 30 1 -0.18 -0.55 0.23 0.01 0.02 -0.01 -0.10 -0.18 0.07 31 1 0.02 0.07 0.03 0.00 0.00 0.00 -0.01 0.04 0.03 32 1 -0.05 0.02 -0.02 -0.01 0.00 -0.01 0.05 -0.02 0.03 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 36 1 -0.07 -0.03 0.17 0.00 0.00 0.01 0.05 0.01 -0.13 37 8 0.02 -0.03 -0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 38 1 -0.31 -0.17 0.29 0.01 0.01 -0.01 -0.10 -0.05 0.09 39 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 43 6 0.03 0.00 0.03 0.02 0.01 0.01 -0.02 -0.01 -0.03 44 6 -0.06 -0.02 -0.04 -0.01 -0.01 -0.01 0.09 0.06 0.05 45 6 0.01 0.00 0.01 0.00 0.01 0.01 0.01 -0.05 -0.08 46 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 0.01 47 1 0.07 -0.03 0.02 0.04 -0.02 0.01 -0.08 0.02 -0.05 48 1 0.15 0.08 0.08 0.04 0.02 0.02 -0.31 -0.24 -0.06 49 1 0.11 0.11 0.00 0.01 -0.05 0.00 -0.13 0.49 0.03 50 1 0.02 0.04 0.04 0.00 0.01 0.02 0.04 -0.03 -0.12 51 1 -0.18 -0.10 -0.10 -0.05 -0.02 -0.02 0.11 0.08 0.13 52 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 53 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 54 8 0.02 -0.01 0.01 0.00 0.00 0.00 -0.03 0.01 -0.01 55 1 -0.04 0.21 -0.09 0.00 0.02 -0.01 0.06 -0.33 0.15 56 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 0.04 57 1 -0.02 -0.08 -0.01 0.00 0.03 0.00 0.00 -0.41 -0.01 58 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 62 1 0.02 0.00 0.00 -0.03 -0.01 0.02 -0.02 0.01 -0.02 63 1 0.00 -0.02 0.00 0.00 0.03 -0.01 0.00 0.03 -0.01 64 1 0.00 0.01 0.00 -0.03 -0.02 -0.02 -0.02 0.02 0.00 65 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.01 -0.09 0.00 0.04 -0.01 0.00 0.00 67 6 0.01 -0.01 0.00 0.04 -0.08 -0.02 0.00 0.00 0.00 68 6 0.00 0.00 0.02 0.02 0.02 -0.06 0.00 0.00 -0.02 69 6 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.01 70 1 0.02 0.00 -0.01 0.03 -0.03 -0.04 0.00 0.00 -0.01 71 1 -0.01 0.06 0.06 0.01 0.39 0.27 0.01 -0.01 -0.02 72 1 0.07 0.03 -0.04 -0.39 -0.07 0.27 -0.11 -0.01 0.08 73 1 0.09 0.01 0.07 0.02 -0.02 -0.07 -0.03 -0.01 -0.04 74 1 -0.01 -0.01 -0.02 0.41 -0.12 0.02 0.04 0.00 0.02 75 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.01 0.02 -0.03 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.14 -0.08 0.20 0.01 -0.01 0.02 78 8 -0.01 0.00 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 79 1 0.01 -0.06 -0.05 0.04 -0.24 -0.19 0.00 0.02 0.02 80 8 0.00 0.00 -0.01 0.00 -0.01 0.04 0.00 0.00 0.01 81 1 -0.05 0.01 0.04 0.29 -0.03 -0.24 0.09 -0.01 -0.07 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 89 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 91 1 -0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.02 0.05 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 214 215 216 A A A Frequencies -- 1458.9401 1464.4722 1485.6838 Red. masses -- 1.5440 1.2584 1.2865 Frc consts -- 1.9363 1.5901 1.6730 IR Inten -- 72.1459 22.4530 14.4161 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.09 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.07 0.01 0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.09 0.38 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.22 0.09 0.23 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.07 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.30 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.09 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 -0.16 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 -0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 25 6 0.00 0.01 0.00 0.00 0.00 0.00 0.12 -0.01 0.00 26 6 0.00 -0.03 0.01 0.00 0.00 0.00 -0.03 -0.03 -0.01 27 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 28 1 -0.01 -0.03 0.01 0.00 0.00 0.00 0.02 -0.03 0.02 29 1 -0.04 -0.01 -0.01 0.00 0.00 0.00 -0.32 0.04 0.21 30 1 0.03 0.11 -0.04 0.00 0.00 0.00 0.11 0.11 -0.06 31 1 0.01 0.01 -0.03 0.00 0.00 0.00 0.02 -0.05 -0.03 32 1 -0.02 0.01 -0.01 0.01 0.00 0.01 0.15 0.16 0.12 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.05 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 -0.10 0.71 37 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 38 1 0.05 0.03 -0.05 0.00 0.00 0.00 0.06 0.03 -0.05 39 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.00 0.00 0.00 44 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.00 0.01 0.00 45 6 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.03 -0.02 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 47 1 0.01 0.00 0.01 -0.06 0.03 -0.02 0.00 0.00 -0.01 48 1 0.05 0.04 0.01 -0.05 -0.01 -0.05 -0.03 -0.04 0.01 49 1 0.02 -0.09 0.00 -0.02 0.00 0.00 0.02 0.25 0.01 50 1 0.00 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 -0.01 51 1 -0.01 -0.01 -0.02 0.21 0.09 0.06 -0.01 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 56 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 57 1 0.00 0.08 0.00 0.00 0.01 0.00 -0.06 -0.22 -0.03 58 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.05 0.01 -0.02 0.01 0.01 -0.02 63 1 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 0.00 -0.01 64 1 0.00 0.00 0.00 0.06 0.02 0.04 -0.01 0.02 0.00 65 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.04 -0.06 -0.01 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.02 0.03 0.07 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.04 -0.01 0.01 0.00 0.00 0.00 70 1 0.00 0.00 0.00 -0.06 -0.01 0.06 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.03 0.40 0.25 0.00 0.00 0.00 72 1 0.01 0.00 -0.01 0.37 -0.09 -0.29 0.00 0.00 0.00 73 1 0.00 0.00 0.00 -0.18 -0.01 -0.09 0.00 0.00 0.00 74 1 -0.01 0.00 0.00 0.13 -0.07 -0.05 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.03 -0.02 0.04 0.00 0.00 0.00 78 8 0.00 0.00 0.00 -0.03 0.02 -0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.04 -0.25 -0.20 0.00 0.00 0.00 80 8 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 0.00 0.00 81 1 -0.01 0.00 0.01 -0.39 0.03 0.33 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 90 1 0.01 0.01 0.05 0.00 0.00 0.00 -0.01 0.05 -0.03 91 1 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.04 0.04 -0.04 92 1 0.05 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 217 218 219 A A A Frequencies -- 1493.2722 1496.5318 1508.3571 Red. masses -- 1.3188 1.2954 1.1965 Frc consts -- 1.7327 1.7094 1.6039 IR Inten -- 37.0549 27.6769 2.8783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.03 0.03 0.04 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.07 0.06 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.03 -0.04 -0.04 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.07 -0.06 0.00 0.00 0.00 20 1 0.01 0.01 0.01 0.31 0.44 0.40 0.00 0.00 0.00 21 1 0.00 0.01 0.01 -0.17 0.40 0.28 0.00 0.00 0.00 22 1 0.00 0.01 0.01 -0.15 0.30 0.38 0.00 0.00 0.00 23 6 -0.02 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.05 -0.09 0.09 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.03 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.03 -0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.03 -0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.02 0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 41 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.05 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.02 84 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.07 0.01 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 -0.43 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.59 -0.16 -0.24 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 -0.47 0.11 89 6 -0.03 0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.05 -0.42 0.21 0.00 0.01 0.00 0.00 0.00 0.00 91 1 0.33 -0.32 0.38 -0.01 0.01 -0.01 0.00 0.00 0.00 92 1 0.17 -0.58 0.02 0.00 0.02 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 220 221 222 A A A Frequencies -- 1510.5124 1511.7754 1513.5003 Red. masses -- 1.1432 1.0488 1.0474 Frc consts -- 1.5368 1.4123 1.4136 IR Inten -- 0.1845 6.1363 10.0017 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.04 20 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.51 0.53 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.22 0.28 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.37 -0.29 -0.17 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.03 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.01 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 60 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.05 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.59 0.21 -0.24 0.01 0.00 0.00 0.00 0.00 0.00 63 1 -0.16 0.64 0.22 0.00 -0.01 0.00 0.00 0.00 0.00 64 1 -0.02 0.22 0.02 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.05 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.05 0.00 -0.03 0.00 0.00 0.00 90 1 0.00 0.01 0.00 0.01 0.46 -0.10 0.00 0.00 0.00 91 1 -0.01 0.00 0.01 -0.42 0.04 0.54 0.00 0.00 0.00 92 1 -0.01 -0.01 0.00 -0.35 -0.43 -0.01 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 223 224 225 A A A Frequencies -- 1517.5763 1518.1471 1522.2444 Red. masses -- 1.0625 1.0485 1.1058 Frc consts -- 1.4418 1.4238 1.5097 IR Inten -- 35.3302 10.6623 33.4390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.05 -0.02 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 -0.13 -0.15 -0.18 0.00 0.00 0.00 21 1 0.01 0.01 0.00 0.49 0.46 -0.16 0.00 0.00 0.00 22 1 0.01 0.00 0.01 0.48 -0.06 0.46 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.04 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 60 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.02 62 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.41 0.28 -0.47 63 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 -0.17 -0.15 64 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.06 0.67 0.11 65 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 73 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.03 82 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 83 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 -0.04 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.34 0.35 0.21 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 87 1 0.05 -0.18 -0.54 0.00 0.00 0.01 0.00 0.00 0.01 88 1 0.30 -0.54 -0.05 -0.01 0.01 0.00 0.00 0.01 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 226 227 228 A A A Frequencies -- 1525.0625 1526.2513 1535.8891 Red. masses -- 1.0500 1.0535 1.0880 Frc consts -- 1.4388 1.4459 1.5121 IR Inten -- 8.7489 10.9818 16.8345 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 51 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.05 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.11 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.20 0.65 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.62 0.07 0.32 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 -0.03 -0.01 0.02 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.03 73 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 74 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01 -0.06 82 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 83 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 -0.03 0.02 -0.05 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.20 -0.36 0.58 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.29 0.10 0.35 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.49 0.01 -0.16 0.00 0.00 0.00 89 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.18 0.26 0.62 0.00 0.00 0.00 0.00 0.00 0.00 91 1 -0.35 0.18 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.59 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 229 230 231 A A A Frequencies -- 1706.2915 1766.1492 1778.2561 Red. masses -- 8.0676 11.6770 11.1763 Frc consts -- 13.8390 21.4602 20.8228 IR Inten -- 111.0164 480.4594 235.4244 Atom AN X Y Z X Y Z X Y Z 1 6 0.51 0.13 0.19 0.03 0.02 0.02 -0.13 -0.07 -0.08 2 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 5 6 -0.45 -0.17 -0.24 -0.02 -0.01 -0.01 0.08 0.03 0.04 6 1 0.05 0.01 -0.05 0.01 0.00 -0.01 -0.02 0.00 0.01 7 1 -0.05 0.19 0.20 0.00 0.00 0.01 0.00 -0.02 -0.02 8 1 0.08 0.35 0.36 0.00 0.02 0.02 -0.01 -0.08 -0.07 9 1 0.01 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 10 8 -0.07 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 11 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.03 0.02 -0.01 0.00 0.01 -0.01 0.01 0.00 14 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.11 0.00 0.00 -0.14 -0.04 -0.03 0.69 0.18 0.14 17 8 -0.01 0.01 0.01 0.02 0.00 0.00 -0.08 0.02 0.02 18 8 -0.10 -0.03 -0.03 0.08 0.02 0.02 -0.41 -0.12 -0.09 19 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 0.02 0.02 20 1 -0.03 -0.03 -0.02 0.02 0.04 0.03 -0.11 -0.18 -0.16 21 1 0.01 -0.05 -0.02 -0.02 0.03 0.02 0.08 -0.12 -0.08 22 1 0.01 -0.03 -0.05 -0.02 0.02 0.03 0.08 -0.08 -0.12 23 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 24 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 28 1 0.00 0.01 0.00 -0.01 0.04 -0.02 -0.01 0.07 -0.03 29 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 30 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 -0.01 -0.01 0.02 -0.07 -0.06 0.03 -0.15 -0.14 40 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 41 8 0.00 0.01 0.00 -0.01 0.04 0.04 -0.02 0.09 0.08 42 6 0.00 0.00 0.00 0.05 -0.04 0.00 0.01 -0.01 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.16 0.12 0.08 -0.02 0.02 0.01 48 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.04 0.03 0.00 0.01 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 58 6 0.01 -0.01 0.00 -0.49 0.55 -0.21 -0.08 0.09 -0.03 59 8 0.00 0.00 0.00 0.03 -0.04 0.02 0.00 -0.01 0.00 60 8 0.00 0.00 0.00 0.31 -0.35 0.13 0.05 -0.05 0.02 61 6 0.00 0.00 0.00 0.01 -0.02 0.03 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.08 0.08 -0.11 -0.01 0.01 -0.02 63 1 0.00 0.00 0.00 -0.01 0.14 -0.06 0.00 0.02 -0.01 64 1 0.00 0.00 0.00 -0.07 0.07 0.02 -0.01 0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.03 0.01 -0.03 0.00 0.00 0.00 82 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 90 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.04 -0.04 91 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.02 0.02 -0.04 92 1 0.00 0.00 0.00 -0.01 0.03 0.00 -0.03 0.07 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 232 233 234 A A A Frequencies -- 1792.8641 1816.8596 3014.1273 Red. masses -- 10.6399 12.4361 1.0810 Frc consts -- 20.1503 24.1867 5.7861 IR Inten -- 225.7322 331.4484 13.9261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.17 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.10 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.03 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.03 -0.24 0.09 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.12 0.53 0.48 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.07 -0.33 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.02 0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.04 0.01 0.03 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 58 6 -0.08 0.09 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 59 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.05 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.06 0.02 -0.05 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.02 0.02 0.02 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.05 -0.06 -0.09 0.71 -0.23 0.66 71 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.03 73 1 0.00 0.00 0.00 -0.03 0.03 -0.01 0.01 0.04 -0.01 74 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.59 0.55 0.13 0.00 0.00 0.00 83 8 0.00 0.00 0.00 -0.03 -0.03 -0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 -0.37 -0.35 -0.09 0.00 0.00 0.00 85 6 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.01 0.06 0.05 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.11 0.02 0.04 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.10 0.08 -0.04 0.00 0.00 -0.02 89 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.01 -0.11 0.12 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.07 -0.05 0.15 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.09 -0.23 0.02 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 235 236 237 A A A Frequencies -- 3022.2428 3037.2137 3044.6288 Red. masses -- 1.0854 1.0845 1.0855 Frc consts -- 5.8412 5.8945 5.9288 IR Inten -- 25.1551 24.5860 12.0449 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.05 0.03 -0.06 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.60 -0.37 0.70 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.02 -0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.08 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.03 29 1 -0.15 0.80 -0.56 0.00 0.00 0.00 0.00 0.01 -0.01 30 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.05 0.33 0.94 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.03 32 1 -0.07 -0.01 0.10 0.00 0.00 0.00 0.00 0.00 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 238 239 240 A A A Frequencies -- 3071.6716 3074.7242 3076.9843 Red. masses -- 1.0865 1.0860 1.0790 Frc consts -- 6.0398 6.0489 6.0188 IR Inten -- 35.6444 11.8754 2.0831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.04 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.02 -0.11 0.07 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.54 -0.07 0.82 0.01 0.00 -0.01 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.05 -0.05 -0.05 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 48 1 -0.01 0.01 0.01 -0.58 0.60 0.53 0.03 -0.04 -0.03 49 1 0.00 0.00 0.00 -0.02 0.01 -0.09 0.00 0.00 0.01 50 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.02 -0.06 0.01 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 68 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.05 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 71 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.20 0.08 -0.17 72 1 0.00 0.00 0.00 0.03 -0.01 0.03 0.57 -0.24 0.62 73 1 0.00 0.00 0.00 0.00 0.01 0.00 0.04 0.17 -0.07 74 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.03 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 86 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.10 0.07 0.08 87 1 0.00 0.00 0.00 0.01 -0.03 0.01 0.03 -0.15 0.06 88 1 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.06 -0.01 -0.24 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 241 242 243 A A A Frequencies -- 3077.4522 3089.2295 3090.7534 Red. masses -- 1.0375 1.0295 1.0865 Frc consts -- 5.7891 5.7885 6.1154 IR Inten -- 34.2250 19.6758 14.3179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 -0.06 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.04 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 -0.64 0.68 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.40 0.12 0.13 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.34 -0.23 0.47 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.31 0.48 -0.30 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.07 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.19 -0.08 0.21 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.01 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.30 -0.19 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.08 0.42 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.17 0.02 0.69 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 91 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 244 245 246 A A A Frequencies -- 3091.6936 3094.7782 3094.7974 Red. masses -- 1.0297 1.0866 1.0838 Frc consts -- 5.7988 6.1318 6.1157 IR Inten -- 17.9733 27.3796 5.7196 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.04 0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.07 0.03 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.09 0.16 -0.07 0.44 0.80 -0.35 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.02 51 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 -0.01 -0.05 0.03 0.00 0.01 -0.01 67 6 0.00 0.00 0.00 -0.03 0.01 -0.03 0.01 0.00 0.01 68 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 -0.01 -0.04 0.01 0.00 0.01 0.00 70 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.37 -0.16 0.32 -0.07 0.03 -0.06 72 1 0.00 0.00 0.00 0.06 -0.03 0.07 -0.01 0.00 -0.01 73 1 0.00 0.00 0.00 0.09 0.46 -0.17 -0.02 -0.09 0.04 74 1 0.00 0.00 0.00 0.11 0.56 -0.32 -0.02 -0.11 0.06 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.63 0.01 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 91 1 -0.29 -0.48 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.03 0.03 0.44 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 247 248 249 A A A Frequencies -- 3097.9402 3099.1907 3102.3729 Red. masses -- 1.0870 1.0842 1.0278 Frc consts -- 6.1467 6.1353 5.8285 IR Inten -- 7.4377 4.8413 22.7898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.04 -0.03 -0.06 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 -0.01 -0.51 0.36 0.77 0.00 0.00 -0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.02 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.02 62 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.46 -0.36 63 1 0.01 0.00 0.00 0.00 0.00 0.00 0.53 0.13 0.07 64 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.27 -0.08 0.52 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.01 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.04 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.12 0.05 -0.10 0.00 0.00 0.00 -0.01 0.00 -0.01 72 1 -0.17 0.07 -0.18 0.00 0.00 0.00 0.01 0.00 0.01 73 1 0.15 0.76 -0.29 0.00 0.01 0.00 0.00 -0.01 0.00 74 1 -0.08 -0.40 0.22 0.00 -0.01 0.00 0.00 0.02 -0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 -0.06 0.00 0.02 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.03 0.04 0.02 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 250 251 252 A A A Frequencies -- 3105.8388 3112.5022 3124.4998 Red. masses -- 1.0878 1.0878 1.0872 Frc consts -- 6.1826 6.2091 6.2537 IR Inten -- 39.7960 10.2550 5.9744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.82 0.54 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 -0.05 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.04 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.02 0.01 -0.08 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.06 0.05 0.05 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.24 -0.14 0.95 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.03 0.05 -0.04 0.00 0.00 0.00 51 1 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.01 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.05 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.56 -0.25 0.48 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.15 -0.06 0.16 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.02 -0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.10 -0.49 0.28 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 253 254 255 A A A Frequencies -- 3141.5960 3158.4685 3161.2308 Red. masses -- 1.0878 1.0869 1.1034 Frc consts -- 6.3256 6.3881 6.4965 IR Inten -- 7.9119 5.3614 23.0617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.05 0.04 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.06 0.00 -0.06 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.02 0.05 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.75 -0.05 0.65 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.02 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.04 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.28 0.92 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 71 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.09 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.36 -0.24 -0.25 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.53 -0.18 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.02 -0.63 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 256 257 258 A A A Frequencies -- 3170.8261 3177.8383 3184.0912 Red. masses -- 1.1088 1.1089 1.1090 Frc consts -- 6.5682 6.5977 6.6243 IR Inten -- 11.6408 9.1952 14.9285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.40 -0.25 0.53 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.35 -0.52 0.32 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.08 0.01 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.53 -0.34 -0.40 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.60 0.24 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 89 6 0.00 0.00 0.00 0.08 0.05 -0.01 0.00 0.00 0.00 90 1 0.00 0.00 0.00 -0.67 0.00 0.22 0.00 0.00 0.00 91 1 0.00 0.00 0.00 -0.33 -0.56 -0.25 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.01 0.02 0.11 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 259 260 261 A A A Frequencies -- 3184.6077 3193.3791 3205.4315 Red. masses -- 1.0857 1.1092 1.1102 Frc consts -- 6.4875 6.6644 6.7210 IR Inten -- 4.1360 13.8469 3.2530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.04 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.02 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.02 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.47 0.69 -0.53 0.00 0.01 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.05 -0.02 -0.08 -0.07 -0.06 -0.03 62 1 0.00 0.00 0.00 0.07 0.43 0.32 0.05 0.47 0.37 63 1 0.00 0.00 0.00 -0.26 -0.07 -0.05 0.76 0.18 0.09 64 1 0.00 0.00 -0.01 -0.37 -0.11 0.69 0.05 0.01 -0.12 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 262 263 264 A A A Frequencies -- 3206.4557 3206.6170 3233.1187 Red. masses -- 1.1079 1.1078 1.0914 Frc consts -- 6.7113 6.7111 6.7219 IR Inten -- 6.3604 7.3073 0.2054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 0.03 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.78 -0.49 -0.38 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.09 0.01 0.01 0.00 0.00 0.00 20 1 -0.04 0.01 0.01 0.82 -0.25 -0.27 -0.01 0.00 0.00 21 1 -0.01 0.01 -0.01 0.16 -0.12 0.24 0.00 0.00 0.00 22 1 -0.01 -0.01 0.01 0.13 0.22 -0.14 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.01 -0.03 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.23 -0.01 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 91 1 0.19 0.31 0.12 0.01 0.02 0.01 0.00 0.00 0.00 92 1 -0.06 0.06 0.88 0.00 0.00 0.05 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 265 266 267 A A A Frequencies -- 3509.7929 3701.8290 3709.0870 Red. masses -- 1.0676 1.0652 1.0659 Frc consts -- 7.7483 8.6001 8.6399 IR Inten -- 590.3585 122.7897 25.1213 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.03 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.43 0.74 0.52 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.06 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.93 -0.24 0.28 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.05 -0.02 -0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.02 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.03 -0.01 0.02 0.00 0.00 0.00 80 8 0.00 0.00 0.00 -0.04 0.00 -0.04 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.70 0.01 0.71 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 268 269 270 A A A Frequencies -- 3713.6608 3715.2928 3716.1154 Red. masses -- 1.0652 1.0652 1.0653 Frc consts -- 8.6554 8.6629 8.6675 IR Inten -- 49.8347 89.3495 19.8337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.05 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.01 0.00 0.00 -0.05 -0.02 -0.01 0.01 0.00 0.00 55 1 -0.10 -0.04 -0.03 0.89 0.35 0.24 -0.12 -0.05 -0.03 56 8 0.02 0.01 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 57 1 -0.30 -0.12 0.93 -0.04 -0.01 0.11 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 78 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 -0.03 79 1 -0.01 0.00 -0.01 0.11 -0.03 0.07 0.81 -0.19 0.54 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.03 0.00 0.03 -0.03 0.00 -0.03 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 271 272 273 A A A Frequencies -- 3745.7048 3750.2114 3754.5823 Red. masses -- 1.0668 1.0666 1.0666 Frc consts -- 8.8187 8.8386 8.8590 IR Inten -- 44.9638 45.1878 51.3409 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.06 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.88 -0.16 -0.45 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.01 -0.06 -0.01 0.00 0.00 0.00 38 1 0.00 -0.01 0.00 -0.19 0.96 0.22 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 0.02 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.25 -0.39 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 8 and mass 15.99491 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 8 and mass 15.99491 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 8 and mass 15.99491 Atom 53 has atomic number 8 and mass 15.99491 Atom 54 has atomic number 8 and mass 15.99491 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 8 and mass 15.99491 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 6 and mass 12.00000 Atom 59 has atomic number 8 and mass 15.99491 Atom 60 has atomic number 8 and mass 15.99491 Atom 61 has atomic number 6 and mass 12.00000 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 1 and mass 1.00783 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 6 and mass 12.00000 Atom 68 has atomic number 6 and mass 12.00000 Atom 69 has atomic number 6 and mass 12.00000 Atom 70 has atomic number 1 and mass 1.00783 Atom 71 has atomic number 1 and mass 1.00783 Atom 72 has atomic number 1 and mass 1.00783 Atom 73 has atomic number 1 and mass 1.00783 Atom 74 has atomic number 1 and mass 1.00783 Atom 75 has atomic number 8 and mass 15.99491 Atom 76 has atomic number 8 and mass 15.99491 Atom 77 has atomic number 1 and mass 1.00783 Atom 78 has atomic number 8 and mass 15.99491 Atom 79 has atomic number 1 and mass 1.00783 Atom 80 has atomic number 8 and mass 15.99491 Atom 81 has atomic number 1 and mass 1.00783 Atom 82 has atomic number 6 and mass 12.00000 Atom 83 has atomic number 8 and mass 15.99491 Atom 84 has atomic number 8 and mass 15.99491 Atom 85 has atomic number 6 and mass 12.00000 Atom 86 has atomic number 1 and mass 1.00783 Atom 87 has atomic number 1 and mass 1.00783 Atom 88 has atomic number 1 and mass 1.00783 Atom 89 has atomic number 6 and mass 12.00000 Atom 90 has atomic number 1 and mass 1.00783 Atom 91 has atomic number 1 and mass 1.00783 Atom 92 has atomic number 1 and mass 1.00783 Atom 93 has atomic number 19 and mass 38.96371 Molecular mass: 799.15466 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99653 -0.01822 0.08124 Y -0.05001 0.64912 0.75904 Z 0.06656 0.76047 -0.64595 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00499 0.00110 0.00099 Rotational constants (GHZ): 0.10404 0.02282 0.02072 Zero-point vibrational energy 1919952.4 (Joules/Mol) 458.87965 (Kcal/Mol) Warning -- explicit consideration of 93 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 12.16 20.92 26.32 35.20 38.79 (Kelvin) 46.79 55.63 63.72 78.24 79.28 80.88 87.32 98.80 106.48 110.26 119.06 123.23 129.84 136.83 141.53 147.29 153.82 163.35 170.07 180.73 183.92 186.46 189.23 195.28 199.10 201.62 206.36 218.83 224.40 228.82 232.44 248.33 258.71 262.22 279.00 292.34 301.23 302.68 316.50 319.24 320.31 339.36 346.19 352.53 376.59 379.37 391.88 401.65 418.43 426.58 434.82 442.98 452.16 456.67 462.12 472.19 476.79 497.54 513.26 516.84 524.40 545.70 548.54 554.32 559.07 599.14 602.10 613.48 617.15 634.90 643.22 650.11 669.34 677.35 691.12 705.21 714.33 728.05 731.55 740.28 752.60 772.40 804.52 822.80 834.18 849.01 860.68 886.37 921.52 950.21 959.14 967.08 978.58 1018.93 1042.61 1044.10 1056.10 1085.62 1104.97 1106.81 1112.84 1154.60 1166.13 1178.26 1183.32 1209.48 1212.41 1237.86 1254.07 1261.07 1266.32 1269.92 1292.17 1296.03 1313.00 1324.48 1334.08 1337.47 1370.40 1379.19 1383.21 1410.26 1422.33 1450.23 1469.32 1484.45 1487.41 1493.91 1501.65 1520.90 1522.20 1528.05 1543.24 1546.26 1556.27 1564.05 1566.31 1577.02 1579.03 1589.08 1594.53 1599.38 1600.25 1615.98 1623.86 1632.61 1633.79 1643.47 1646.97 1665.58 1676.77 1693.72 1694.74 1699.13 1699.60 1699.76 1708.58 1736.87 1747.69 1752.47 1752.77 1758.06 1784.72 1790.59 1796.07 1799.48 1801.19 1839.75 1840.35 1847.23 1852.23 1872.13 1874.52 1880.16 1883.37 1886.79 1916.90 1918.71 1922.09 1926.82 1929.47 1943.30 1945.75 1951.89 1956.59 1963.35 1973.71 1982.90 1990.44 1999.02 1999.31 2005.00 2015.07 2026.20 2028.76 2030.70 2031.71 2034.43 2046.52 2048.05 2052.82 2055.42 2061.09 2070.70 2079.16 2087.28 2093.64 2096.23 2099.09 2107.05 2137.56 2148.48 2153.17 2170.19 2173.29 2175.10 2177.59 2183.45 2184.27 2190.17 2194.22 2195.93 2209.80 2454.97 2541.09 2558.51 2579.53 2614.05 4336.65 4348.33 4369.87 4380.54 4419.44 4423.84 4427.09 4427.76 4444.71 4446.90 4448.25 4452.69 4452.72 4457.24 4459.04 4463.62 4468.60 4478.19 4495.45 4520.05 4544.33 4548.30 4562.11 4572.19 4581.19 4581.93 4594.55 4611.90 4613.37 4613.60 4651.73 5049.80 5326.10 5336.54 5343.12 5345.47 5346.65 5389.23 5395.71 5402.00 Zero-point correction= 0.731271 (Hartree/Particle) Thermal correction to Energy= 0.785952 Thermal correction to Enthalpy= 0.786896 Thermal correction to Gibbs Free Energy= 0.638709 Sum of electronic and zero-point Energies= -3495.362784 Sum of electronic and thermal Energies= -3495.308103 Sum of electronic and thermal Enthalpies= -3495.307159 Sum of electronic and thermal Free Energies= -3495.455346 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 493.193 201.701 311.886 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.913 Rotational 0.889 2.981 40.010 Vibrational 491.415 195.740 225.963 Vibration 1 0.593 1.987 8.345 Vibration 2 0.593 1.986 7.268 Vibration 3 0.593 1.986 6.812 Vibration 4 0.593 1.985 6.234 Vibration 5 0.593 1.984 6.041 Vibration 6 0.594 1.983 5.669 Vibration 7 0.594 1.981 5.326 Vibration 8 0.595 1.980 5.057 Vibration 9 0.596 1.976 4.652 Vibration 10 0.596 1.976 4.625 Vibration 11 0.596 1.975 4.586 Vibration 12 0.597 1.973 4.435 Vibration 13 0.598 1.969 4.191 Vibration 14 0.599 1.966 4.044 Vibration 15 0.599 1.965 3.975 Vibration 16 0.600 1.961 3.824 Vibration 17 0.601 1.959 3.757 Vibration 18 0.602 1.956 3.655 Vibration 19 0.603 1.953 3.552 Vibration 20 0.604 1.950 3.486 Vibration 21 0.604 1.947 3.409 Vibration 22 0.606 1.944 3.324 Vibration 23 0.607 1.938 3.208 Vibration 24 0.608 1.934 3.130 Vibration 25 0.611 1.927 3.012 Vibration 26 0.611 1.925 2.978 Vibration 27 0.612 1.924 2.952 Vibration 28 0.612 1.922 2.924 Vibration 29 0.614 1.918 2.863 Vibration 30 0.614 1.915 2.826 Vibration 31 0.615 1.913 2.802 Vibration 32 0.616 1.910 2.758 Vibration 33 0.619 1.900 2.646 Vibration 34 0.620 1.896 2.598 Vibration 35 0.621 1.892 2.561 Vibration 36 0.622 1.890 2.532 Vibration 37 0.626 1.876 2.407 Vibration 38 0.629 1.867 2.330 Vibration 39 0.630 1.864 2.305 Vibration 40 0.635 1.848 2.190 Vibration 41 0.639 1.835 2.104 Vibration 42 0.642 1.826 2.049 Vibration 43 0.643 1.825 2.040 Vibration 44 0.647 1.811 1.959 Vibration 45 0.648 1.808 1.944 Vibration 46 0.648 1.807 1.938 Vibration 47 0.655 1.786 1.834 Vibration 48 0.658 1.778 1.798 Vibration 49 0.660 1.771 1.766 Vibration 50 0.669 1.743 1.650 Vibration 51 0.670 1.739 1.637 Vibration 52 0.675 1.724 1.581 Vibration 53 0.679 1.712 1.539 Vibration 54 0.687 1.691 1.469 Vibration 55 0.690 1.680 1.437 Vibration 56 0.694 1.669 1.405 Vibration 57 0.698 1.659 1.374 Vibration 58 0.702 1.646 1.340 Vibration 59 0.704 1.640 1.323 Vibration 60 0.707 1.633 1.304 Vibration 61 0.711 1.619 1.269 Vibration 62 0.714 1.613 1.253 Vibration 63 0.724 1.584 1.185 Vibration 64 0.732 1.561 1.136 Vibration 65 0.734 1.556 1.125 Vibration 66 0.738 1.545 1.103 Vibration 67 0.749 1.514 1.042 Vibration 68 0.751 1.510 1.034 Vibration 69 0.754 1.502 1.018 Vibration 70 0.757 1.495 1.006 Vibration 71 0.780 1.435 0.904 Vibration 72 0.781 1.430 0.897 Vibration 73 0.788 1.413 0.871 Vibration 74 0.790 1.407 0.862 Vibration 75 0.801 1.380 0.823 Vibration 76 0.806 1.367 0.805 Vibration 77 0.811 1.357 0.790 Vibration 78 0.823 1.327 0.751 Vibration 79 0.828 1.315 0.735 Vibration 80 0.837 1.294 0.709 Vibration 81 0.846 1.272 0.683 Vibration 82 0.852 1.258 0.667 Vibration 83 0.861 1.237 0.643 Vibration 84 0.864 1.231 0.637 Vibration 85 0.870 1.218 0.623 Vibration 86 0.878 1.199 0.603 Vibration 87 0.892 1.169 0.572 Vibration 88 0.915 1.120 0.525 Vibration 89 0.928 1.092 0.501 Vibration 90 0.936 1.075 0.486 Vibration 91 0.947 1.053 0.467 Vibration 92 0.956 1.036 0.453 Vibration 93 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot -293.785287 -676.465623 Total V=0 42.575429 98.033548 Vib (Bot) -310.826180 -715.703729 Vib (Bot) 1 0.245132D+02 1.389400 3.199212 Vib (Bot) 2 0.142513D+02 1.153853 2.656846 Vib (Bot) 3 0.113260D+02 1.054076 2.427099 Vib (Bot) 4 0.846411D+01 0.927581 2.135835 Vib (Bot) 5 0.768128D+01 0.885434 2.038786 Vib (Bot) 6 0.636573D+01 0.803848 1.850929 Vib (Bot) 7 0.535174D+01 0.728495 1.677422 Vib (Bot) 8 0.467023D+01 0.669338 1.541209 Vib (Bot) 9 0.380001D+01 0.579785 1.335004 Vib (Bot) 10 0.374953D+01 0.573977 1.321630 Vib (Bot) 11 0.367505D+01 0.565264 1.301567 Vib (Bot) 12 0.340214D+01 0.531753 1.224406 Vib (Bot) 13 0.300382D+01 0.477673 1.099884 Vib (Bot) 14 0.278510D+01 0.444841 1.024284 Vib (Bot) 15 0.268876D+01 0.429552 0.989081 Vib (Bot) 16 0.248755D+01 0.395771 0.911298 Vib (Bot) 17 0.240242D+01 0.380648 0.876475 Vib (Bot) 18 0.227831D+01 0.357613 0.823435 Vib (Bot) 19 0.215991D+01 0.334436 0.770067 Vib (Bot) 20 0.208701D+01 0.319524 0.735730 Vib (Bot) 21 0.200382D+01 0.301859 0.695056 Vib (Bot) 22 0.191697D+01 0.282615 0.650745 Vib (Bot) 23 0.180259D+01 0.255896 0.589222 Vib (Bot) 24 0.172958D+01 0.237941 0.547880 Vib (Bot) 25 0.162472D+01 0.210778 0.485333 Vib (Bot) 26 0.159568D+01 0.202946 0.467299 Vib (Bot) 27 0.157321D+01 0.196786 0.453116 Vib (Bot) 28 0.154942D+01 0.190169 0.437879 Vib (Bot) 29 0.149981D+01 0.176037 0.405339 Vib (Bot) 30 0.146999D+01 0.167316 0.385258 Vib (Bot) 31 0.145097D+01 0.161658 0.372232 Vib (Bot) 32 0.141634D+01 0.151167 0.348075 Vib (Bot) 33 0.133235D+01 0.124619 0.286945 Vib (Bot) 34 0.129782D+01 0.113213 0.260682 Vib (Bot) 35 0.127152D+01 0.104325 0.240217 Vib (Bot) 36 0.125078D+01 0.097179 0.223763 Vib (Bot) 37 0.116661D+01 0.066925 0.154101 Vib (Bot) 38 0.111706D+01 0.048078 0.110703 Vib (Bot) 39 0.110117D+01 0.041855 0.096375 Vib (Bot) 40 0.103062D+01 0.013098 0.030159 Vib (Bot) 41 0.980129D+00 -0.008717 -0.020071 Vib (Bot) 42 0.948885D+00 -0.022786 -0.052467 Vib (Bot) 43 0.943955D+00 -0.025049 -0.057676 Vib (Bot) 44 0.899199D+00 -0.046144 -0.106251 Vib (Bot) 45 0.890784D+00 -0.050228 -0.115653 Vib (Bot) 46 0.887526D+00 -0.051819 -0.119317 Vib (Bot) 47 0.832876D+00 -0.079420 -0.182870 Vib (Bot) 48 0.814693D+00 -0.089006 -0.204944 Vib (Bot) 49 0.798427D+00 -0.097765 -0.225111 Vib (Bot) 50 0.741429D+00 -0.129930 -0.299175 Vib (Bot) 51 0.735302D+00 -0.133534 -0.307474 Vib (Bot) 52 0.708686D+00 -0.149546 -0.344342 Vib (Bot) 53 0.689018D+00 -0.161769 -0.372488 Vib (Bot) 54 0.657267D+00 -0.182258 -0.419665 Vib (Bot) 55 0.642700D+00 -0.191992 -0.442077 Vib (Bot) 56 0.628483D+00 -0.201707 -0.464447 Vib (Bot) 57 0.614913D+00 -0.211186 -0.486274 Vib (Bot) 58 0.600200D+00 -0.221704 -0.510493 Vib (Bot) 59 0.593175D+00 -0.226817 -0.522265 Vib (Bot) 60 0.584857D+00 -0.232950 -0.536387 Vib (Bot) 61 0.569964D+00 -0.244152 -0.562181 Vib (Bot) 62 0.563353D+00 -0.249219 -0.573849 Vib (Bot) 63 0.534978D+00 -0.271664 -0.625530 Vib (Bot) 64 0.514921D+00 -0.288260 -0.663742 Vib (Bot) 65 0.510503D+00 -0.292002 -0.672360 Vib (Bot) 66 0.501388D+00 -0.299826 -0.690376 Vib (Bot) 67 0.476941D+00 -0.321536 -0.740364 Vib (Bot) 68 0.473827D+00 -0.324380 -0.746913 Vib (Bot) 69 0.467560D+00 -0.330162 -0.760227 Vib (Bot) 70 0.462500D+00 -0.334888 -0.771108 Vib (Bot) 71 0.422806D+00 -0.373859 -0.860843 Vib (Bot) 72 0.420074D+00 -0.376674 -0.867324 Vib (Bot) 73 0.409786D+00 -0.387442 -0.892119 Vib (Bot) 74 0.406545D+00 -0.390891 -0.900060 Vib (Bot) 75 0.391353D+00 -0.407431 -0.938145 Vib (Bot) 76 0.384501D+00 -0.415102 -0.955808 Vib (Bot) 77 0.378949D+00 -0.421419 -0.970353 Vib (Bot) 78 0.364032D+00 -0.438861 -1.010514 Vib (Bot) 79 0.358052D+00 -0.446054 -1.027077 Vib (Bot) 80 0.348070D+00 -0.458333 -1.055352 Vib (Bot) 81 0.338233D+00 -0.470784 -1.084020 Vib (Bot) 82 0.332064D+00 -0.478779 -1.102429 Vib (Bot) 83 0.323057D+00 -0.490720 -1.129925 Vib (Bot) 84 0.320808D+00 -0.493755 -1.136914 Vib (Bot) 85 0.315291D+00 -0.501289 -1.154259 Vib (Bot) 86 0.307708D+00 -0.511862 -1.178605 Vib (Bot) 87 0.296004D+00 -0.528703 -1.217383 Vib (Bot) 88 0.278177D+00 -0.555678 -1.279496 Vib (Bot) 89 0.268627D+00 -0.570851 -1.314432 Vib (Bot) 90 0.262883D+00 -0.580238 -1.336046 Vib (Bot) 91 0.255618D+00 -0.592408 -1.364070 Vib (Bot) 92 0.250076D+00 -0.601929 -1.385992 Vib (Bot) 93 0.238367D+00 -0.622753 -1.433943 Vib (V=0) 25.534536 58.795441 Vib (V=0) 1 0.250183D+02 1.398258 3.219607 Vib (V=0) 2 0.147600D+02 1.169087 2.691923 Vib (V=0) 3 0.118370D+02 1.073242 2.471231 Vib (V=0) 4 0.897887D+01 0.953222 2.194874 Vib (V=0) 5 0.819753D+01 0.913683 2.103833 Vib (V=0) 6 0.688534D+01 0.837925 1.929394 Vib (V=0) 7 0.587505D+01 0.769011 1.770714 Vib (V=0) 8 0.519692D+01 0.715746 1.648066 Vib (V=0) 9 0.433276D+01 0.636765 1.466206 Vib (V=0) 10 0.428272D+01 0.631720 1.454588 Vib (V=0) 11 0.420891D+01 0.624170 1.437204 Vib (V=0) 12 0.393869D+01 0.595352 1.370848 Vib (V=0) 13 0.354515D+01 0.549634 1.265579 Vib (V=0) 14 0.332963D+01 0.522395 1.202860 Vib (V=0) 15 0.323486D+01 0.509855 1.173985 Vib (V=0) 16 0.303730D+01 0.482488 1.110969 Vib (V=0) 17 0.295390D+01 0.470395 1.083125 Vib (V=0) 18 0.283253D+01 0.452175 1.041171 Vib (V=0) 19 0.271703D+01 0.434094 0.999539 Vib (V=0) 20 0.264606D+01 0.422600 0.973073 Vib (V=0) 21 0.256526D+01 0.409131 0.942060 Vib (V=0) 22 0.248110D+01 0.394645 0.908703 Vib (V=0) 23 0.237065D+01 0.374867 0.863162 Vib (V=0) 24 0.230040D+01 0.361804 0.833085 Vib (V=0) 25 0.219991D+01 0.342405 0.788418 Vib (V=0) 26 0.217218D+01 0.336896 0.775732 Vib (V=0) 27 0.215075D+01 0.332590 0.765817 Vib (V=0) 28 0.212810D+01 0.327991 0.755228 Vib (V=0) 29 0.208096D+01 0.318264 0.732829 Vib (V=0) 30 0.205270D+01 0.312326 0.719157 Vib (V=0) 31 0.203470D+01 0.308501 0.710350 Vib (V=0) 32 0.200200D+01 0.301465 0.694149 Vib (V=0) 33 0.192308D+01 0.283998 0.653929 Vib (V=0) 34 0.189080D+01 0.276646 0.637000 Vib (V=0) 35 0.186630D+01 0.270981 0.623958 Vib (V=0) 36 0.184701D+01 0.266469 0.613569 Vib (V=0) 37 0.176924D+01 0.247787 0.570551 Vib (V=0) 38 0.172386D+01 0.236502 0.544565 Vib (V=0) 39 0.170937D+01 0.232836 0.536126 Vib (V=0) 40 0.164550D+01 0.216298 0.498046 Vib (V=0) 41 0.160030D+01 0.204201 0.470189 Vib (V=0) 42 0.157256D+01 0.196607 0.452704 Vib (V=0) 43 0.156820D+01 0.195401 0.449929 Vib (V=0) 44 0.152886D+01 0.184368 0.424524 Vib (V=0) 45 0.152152D+01 0.182277 0.419708 Vib (V=0) 46 0.151868D+01 0.181465 0.417839 Vib (V=0) 47 0.147143D+01 0.167741 0.386237 Vib (V=0) 48 0.145589D+01 0.163128 0.375617 Vib (V=0) 49 0.144206D+01 0.158985 0.366076 Vib (V=0) 50 0.139427D+01 0.144347 0.332370 Vib (V=0) 51 0.138920D+01 0.142763 0.328725 Vib (V=0) 52 0.136732D+01 0.135869 0.312849 Vib (V=0) 53 0.135132D+01 0.130758 0.301082 Vib (V=0) 54 0.132583D+01 0.122489 0.282041 Vib (V=0) 55 0.131429D+01 0.118690 0.273294 Vib (V=0) 56 0.130311D+01 0.114982 0.264756 Vib (V=0) 57 0.129254D+01 0.111444 0.256609 Vib (V=0) 58 0.128118D+01 0.107610 0.247780 Vib (V=0) 59 0.127579D+01 0.105781 0.243569 Vib (V=0) 60 0.126945D+01 0.103617 0.238586 Vib (V=0) 61 0.125819D+01 0.099748 0.229678 Vib (V=0) 62 0.125324D+01 0.098033 0.225730 Vib (V=0) 63 0.123226D+01 0.090701 0.208848 Vib (V=0) 64 0.121773D+01 0.085553 0.196993 Vib (V=0) 65 0.121457D+01 0.084423 0.194392 Vib (V=0) 66 0.120809D+01 0.082099 0.189039 Vib (V=0) 67 0.119099D+01 0.075909 0.174788 Vib (V=0) 68 0.118885D+01 0.075126 0.172985 Vib (V=0) 69 0.118455D+01 0.073554 0.169365 Vib (V=0) 70 0.118111D+01 0.072289 0.166452 Vib (V=0) 71 0.115480D+01 0.062507 0.143928 Vib (V=0) 72 0.115304D+01 0.061845 0.142403 Vib (V=0) 73 0.114647D+01 0.059363 0.136689 Vib (V=0) 74 0.114442D+01 0.058586 0.134899 Vib (V=0) 75 0.113495D+01 0.054975 0.126586 Vib (V=0) 76 0.113075D+01 0.053365 0.122878 Vib (V=0) 77 0.112738D+01 0.052069 0.119894 Vib (V=0) 78 0.111848D+01 0.048629 0.111972 Vib (V=0) 79 0.111498D+01 0.047267 0.108837 Vib (V=0) 80 0.110922D+01 0.045019 0.103660 Vib (V=0) 81 0.110366D+01 0.042834 0.098629 Vib (V=0) 82 0.110022D+01 0.041480 0.095512 Vib (V=0) 83 0.109529D+01 0.039528 0.091016 Vib (V=0) 84 0.109407D+01 0.039045 0.089903 Vib (V=0) 85 0.109111D+01 0.037868 0.087193 Vib (V=0) 86 0.108710D+01 0.036269 0.083512 Vib (V=0) 87 0.108105D+01 0.033845 0.077932 Vib (V=0) 88 0.107217D+01 0.030265 0.069688 Vib (V=0) 89 0.106759D+01 0.028405 0.065405 Vib (V=0) 90 0.106490D+01 0.027307 0.062877 Vib (V=0) 91 0.106155D+01 0.025941 0.059732 Vib (V=0) 92 0.105905D+01 0.024917 0.057373 Vib (V=0) 93 0.105391D+01 0.022805 0.052509 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.887976D+09 8.948401 20.604456 Rotational 0.123735D+09 8.092492 18.633650 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014612 0.000009792 -0.000008219 2 6 -0.000005427 0.000001383 -0.000008650 3 6 -0.000008744 -0.000005976 0.000010778 4 6 -0.000001655 -0.000011180 0.000002200 5 6 0.000005472 -0.000001100 0.000005383 6 1 0.000002281 -0.000000471 0.000000380 7 1 -0.000000606 0.000000716 -0.000000379 8 1 0.000000121 0.000001802 -0.000000053 9 1 0.000001193 0.000000476 0.000001808 10 8 0.000012853 -0.000002980 0.000005086 11 8 -0.000001028 -0.000003905 0.000000702 12 8 0.000004513 0.000006996 -0.000007034 13 1 -0.000000725 0.000000540 0.000001466 14 8 0.000002478 0.000008526 -0.000006321 15 1 0.000001061 0.000000995 0.000002066 16 6 -0.000012585 0.000009826 -0.000006286 17 8 0.000005611 -0.000009925 0.000005582 18 8 0.000001821 -0.000000879 -0.000008025 19 6 0.000000901 0.000009049 -0.000001239 20 1 0.000000463 0.000002542 -0.000002664 21 1 -0.000000208 0.000002290 -0.000002043 22 1 0.000000650 0.000001397 -0.000002865 23 6 -0.000022238 -0.000015553 0.000005573 24 6 -0.000007267 -0.000000184 0.000001439 25 6 -0.000013745 -0.000005768 0.000005249 26 6 0.000003979 -0.000003562 0.000004417 27 6 0.000012440 0.000010814 -0.000008134 28 1 0.000001750 -0.000000589 -0.000001278 29 1 0.000000350 0.000000525 0.000002215 30 1 -0.000001490 -0.000000016 0.000001579 31 1 0.000001923 -0.000002218 0.000001524 32 1 0.000002656 -0.000001500 0.000004135 33 8 0.000005552 0.000004963 -0.000002637 34 8 -0.000001827 0.000002621 -0.000000248 35 8 0.000008349 0.000002446 -0.000000550 36 1 0.000002098 -0.000003411 -0.000006160 37 8 0.000002739 -0.000000003 0.000007706 38 1 -0.000003471 -0.000000261 -0.000000431 39 6 0.000020883 0.000006215 -0.000000301 40 8 -0.000005930 0.000000627 0.000001420 41 8 -0.000010669 -0.000006028 0.000003305 42 6 0.000004270 0.000009330 0.000005095 43 6 -0.000020980 -0.000006291 0.000006740 44 6 0.000000207 -0.000003388 -0.000001971 45 6 0.000001980 0.000011531 -0.000000001 46 6 0.000000580 -0.000001974 0.000000312 47 1 -0.000000479 0.000000946 -0.000002477 48 1 -0.000001735 -0.000002264 0.000000673 49 1 0.000000500 -0.000001923 0.000000854 50 1 0.000000967 0.000000324 -0.000001164 51 1 0.000001288 0.000002618 0.000003771 52 8 0.000009708 -0.000011582 -0.000008136 53 8 0.000008292 0.000006946 0.000010755 54 8 -0.000004061 -0.000001756 -0.000001323 55 1 0.000000111 -0.000000418 0.000001268 56 8 -0.000001646 -0.000012711 0.000001278 57 1 -0.000000534 0.000003439 0.000004103 58 6 -0.000007059 -0.000006911 -0.000006246 59 8 -0.000002154 0.000003947 -0.000003058 60 8 0.000005457 0.000005434 0.000003140 61 6 0.000006269 -0.000001766 0.000002713 62 1 -0.000001461 0.000002474 0.000000305 63 1 -0.000000965 0.000002851 0.000000433 64 1 0.000000356 0.000002425 0.000000745 65 6 0.000000017 -0.000001889 -0.000000390 66 6 0.000002841 0.000002817 -0.000001849 67 6 -0.000001698 0.000000506 0.000003098 68 6 0.000002307 0.000000084 -0.000004231 69 6 0.000000190 0.000001848 -0.000006164 70 1 0.000001355 -0.000000532 -0.000000465 71 1 0.000000515 -0.000000212 -0.000000101 72 1 -0.000001024 0.000000363 0.000000702 73 1 0.000000889 0.000001089 0.000001818 74 1 0.000000211 -0.000000512 -0.000001127 75 8 -0.000004234 0.000001688 0.000003695 76 8 -0.000000961 -0.000001404 -0.000002738 77 1 0.000000668 0.000000552 -0.000000405 78 8 -0.000000210 0.000001538 -0.000003678 79 1 0.000000050 0.000000847 -0.000000904 80 8 -0.000003371 0.000004074 0.000002989 81 1 -0.000000989 0.000000556 -0.000001457 82 6 0.000004579 0.000006381 -0.000003342 83 8 0.000000816 -0.000011312 0.000008146 84 8 -0.000002359 -0.000001399 0.000000038 85 6 -0.000000424 0.000002997 -0.000005614 86 1 -0.000001076 -0.000001748 -0.000000308 87 1 0.000000878 -0.000002698 0.000002207 88 1 0.000000974 -0.000002786 0.000000798 89 6 0.000003435 -0.000005279 -0.000003555 90 1 -0.000000786 -0.000001553 -0.000000997 91 1 0.000000169 -0.000001723 -0.000001560 92 1 -0.000000549 -0.000002603 -0.000000457 93 19 0.000008965 -0.000000003 -0.000002451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022238 RMS 0.000005051 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Leave Link 716 at Thu Oct 23 10:57:59 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000022816 RMS 0.000003476 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00118 0.00164 0.00174 0.00177 0.00197 Eigenvalues --- 0.00206 0.00209 0.00237 0.00247 0.00291 Eigenvalues --- 0.00339 0.00352 0.00393 0.00424 0.00437 Eigenvalues --- 0.00469 0.00499 0.00515 0.00530 0.00576 Eigenvalues --- 0.00603 0.00648 0.00783 0.00815 0.00832 Eigenvalues --- 0.00870 0.00951 0.01070 0.01305 0.01351 Eigenvalues --- 0.01376 0.01403 0.01454 0.01478 0.01561 Eigenvalues --- 0.01809 0.01867 0.01944 0.02258 0.02369 Eigenvalues --- 0.02515 0.02571 0.02598 0.02752 0.02908 Eigenvalues --- 0.03259 0.03362 0.03532 0.03715 0.03808 Eigenvalues --- 0.04134 0.04286 0.04358 0.04445 0.04566 Eigenvalues --- 0.04600 0.04810 0.04975 0.05009 0.05041 Eigenvalues --- 0.05077 0.05089 0.05214 0.05288 0.05352 Eigenvalues --- 0.05416 0.05464 0.05512 0.05584 0.05753 Eigenvalues --- 0.05821 0.05948 0.06048 0.06099 0.06205 Eigenvalues --- 0.06264 0.06409 0.06486 0.06583 0.06612 Eigenvalues --- 0.06701 0.06761 0.06993 0.07086 0.07106 Eigenvalues --- 0.07128 0.07231 0.07310 0.07650 0.07684 Eigenvalues --- 0.07918 0.08055 0.08097 0.08157 0.08300 Eigenvalues --- 0.08552 0.08637 0.08666 0.08678 0.08809 Eigenvalues --- 0.08829 0.08831 0.08956 0.09024 0.09103 Eigenvalues --- 0.09259 0.09407 0.09991 0.10175 0.10751 Eigenvalues --- 0.11041 0.11446 0.11530 0.11735 0.12415 Eigenvalues --- 0.12821 0.12927 0.12978 0.13064 0.13148 Eigenvalues --- 0.13169 0.13356 0.13866 0.13946 0.14433 Eigenvalues --- 0.15018 0.15166 0.15781 0.15969 0.15976 Eigenvalues --- 0.16189 0.16351 0.16810 0.16945 0.17340 Eigenvalues --- 0.17476 0.17740 0.18070 0.18219 0.18308 Eigenvalues --- 0.18435 0.18574 0.18615 0.18827 0.18870 Eigenvalues --- 0.18891 0.19041 0.19055 0.19151 0.19225 Eigenvalues --- 0.19375 0.19520 0.19738 0.19913 0.20028 Eigenvalues --- 0.20165 0.20242 0.20343 0.20749 0.20974 Eigenvalues --- 0.21279 0.21640 0.21764 0.21919 0.22158 Eigenvalues --- 0.22526 0.22864 0.23035 0.23375 0.23463 Eigenvalues --- 0.23562 0.23689 0.23796 0.23907 0.24270 Eigenvalues --- 0.24404 0.24554 0.24719 0.24921 0.25328 Eigenvalues --- 0.25924 0.26427 0.26549 0.27025 0.27378 Eigenvalues --- 0.27628 0.28118 0.28933 0.29242 0.29693 Eigenvalues --- 0.29960 0.30817 0.31212 0.31277 0.31726 Eigenvalues --- 0.31978 0.32186 0.32383 0.32562 0.32771 Eigenvalues --- 0.32903 0.33216 0.33295 0.33376 0.33553 Eigenvalues --- 0.33614 0.33620 0.33693 0.33858 0.33908 Eigenvalues --- 0.33985 0.34035 0.34313 0.34455 0.34468 Eigenvalues --- 0.34609 0.34649 0.34690 0.34740 0.34924 Eigenvalues --- 0.34941 0.34986 0.35118 0.35307 0.35454 Eigenvalues --- 0.35487 0.35514 0.35767 0.36129 0.36335 Eigenvalues --- 0.36418 0.36718 0.36766 0.36841 0.36848 Eigenvalues --- 0.36929 0.36945 0.37096 0.37557 0.38318 Eigenvalues --- 0.38897 0.39177 0.39306 0.39576 0.39617 Eigenvalues --- 0.40389 0.41124 0.41524 0.44701 0.45089 Eigenvalues --- 0.46273 0.47266 0.48567 0.49275 0.49642 Eigenvalues --- 0.49758 0.49916 0.49929 0.50011 0.50479 Eigenvalues --- 0.50618 0.50732 0.55714 0.56861 0.59911 Eigenvalues --- 0.66579 0.73350 0.75728 0.83385 0.84181 Eigenvalues --- 0.88162 1.00587 2.06705 Angle between quadratic step and forces= 77.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056319 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ITry= 1 IFail=0 DXMaxC= 3.79D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53631 -0.00001 0.00000 -0.00001 -0.00001 2.53630 R2 2.59147 0.00000 0.00000 0.00002 0.00002 2.59149 R3 2.82341 0.00000 0.00000 -0.00001 -0.00001 2.82340 R4 7.10787 0.00000 0.00000 0.00068 0.00068 7.10855 R5 2.88841 0.00000 0.00000 -0.00001 -0.00001 2.88840 R6 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 R7 2.75459 0.00000 0.00000 0.00002 0.00002 2.75461 R8 2.62182 0.00000 0.00000 -0.00001 -0.00001 2.62181 R9 2.91646 0.00000 0.00000 -0.00002 -0.00002 2.91644 R10 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R11 2.68144 0.00001 0.00000 0.00003 0.00003 2.68147 R12 2.85361 0.00000 0.00000 0.00001 0.00001 2.85363 R13 2.07730 0.00000 0.00000 0.00001 0.00001 2.07731 R14 2.69697 -0.00001 0.00000 -0.00004 -0.00004 2.69693 R15 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R16 2.70140 -0.00001 0.00000 0.00000 0.00000 2.70139 R17 1.83887 0.00000 0.00000 0.00000 0.00000 1.83887 R18 1.83391 0.00000 0.00000 0.00000 0.00000 1.83391 R19 2.51403 0.00000 0.00000 -0.00002 -0.00002 2.51401 R20 2.30925 0.00000 0.00000 0.00000 0.00000 2.30925 R21 6.80699 0.00001 0.00000 0.00041 0.00041 6.80741 R22 2.73379 0.00000 0.00000 0.00002 0.00002 2.73381 R23 5.20198 0.00000 0.00000 -0.00005 -0.00005 5.20193 R24 2.05741 0.00000 0.00000 0.00000 0.00000 2.05740 R25 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R26 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R27 2.92183 -0.00002 0.00000 -0.00007 -0.00007 2.92176 R28 2.06840 0.00000 0.00000 0.00001 0.00001 2.06841 R29 2.69884 0.00000 0.00000 0.00002 0.00002 2.69887 R30 2.87532 0.00000 0.00000 0.00000 0.00000 2.87532 R31 2.91236 0.00001 0.00000 0.00001 0.00001 2.91237 R32 2.07067 0.00000 0.00000 0.00000 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PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 19 hours 37 minutes 30.3 seconds. File lengths (MBytes): RWF= 8210 Int= 0 D2E= 0 Chk= 64 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 23 10:57:59 2014.