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_input0565-185355/Gau-70300.inp -scrdir=/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0565-185355/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 70301. 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_input0565-185355.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: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) ------------------------------------------------------ input0565.dat, no previous checkpoint file, 21/10/2014 ------------------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 6 -3.56698 0.01509 1.70784 6 -3.22237 -1.46088 -0.13894 6 -4.45077 -0.77739 -0.81199 6 -4.4861 0.74185 -0.48121 6 -4.21543 0.94087 0.98144 1 -5.37231 -1.27392 -0.414 1 -3.74318 1.3047 -1.09937 1 -4.56902 1.87592 1.43692 1 -3.27172 -2.57247 -0.20677 8 -3.10144 -1.19626 1.24421 8 -1.95736 -0.93771 -0.47786 8 -4.36585 -1.03629 -2.1913 1 -5.0281 -0.50677 -2.61803 8 -5.69046 1.33687 -0.89134 1 -6.39411 0.98505 -0.35908 6 -3.21834 0.22154 3.1582 8 -3.84066 -0.38818 4.19296 8 -2.36391 0.98455 3.56308 6 -4.86143 -1.3274 3.93353 1 -5.66236 -0.90336 3.31834 1 -4.46335 -2.2308 3.45949 1 -5.23296 -1.55743 4.936 6 -0.35878 -0.23452 -2.09327 6 0.98313 -0.98286 -0.25806 6 1.011 -2.37534 -0.94479 6 -0.4353 -2.68229 -1.46501 6 -1.3024 -1.39351 -1.65466 1 0.14553 -0.535 -3.04758 1 1.34012 -3.1379 -0.19697 1 -0.36342 -3.16883 -2.47206 1 -2.05141 -1.58153 -2.46221 1 0.25836 -1.01162 0.59833 8 0.7002 0.0526 -1.18719 8 2.0894 -0.48044 0.4263 8 1.83838 -2.42281 -2.0819 1 2.74056 -2.45699 -1.77024 8 -1.10945 -3.54727 -0.58233 1 -0.71665 -4.40332 -0.69083 6 -1.15129 1.04613 -2.3937 8 -1.01263 2.14015 -1.52949 8 -1.90368 1.19394 -3.32708 6 -1.22711 3.4175 -2.173 1 -0.78552 3.45469 -3.17634 1 -2.30089 3.63151 -2.22301 1 -0.71341 4.14764 -1.53483 6 3.75012 1.26328 0.37614 6 5.13924 0.19948 2.03547 6 4.8181 -1.21595 1.47561 6 4.44849 -1.11178 -0.0282 6 3.28964 -0.0961 -0.24412 1 4.60823 1.64993 -0.23138 1 3.97927 -1.6675 2.05615 1 5.33188 -0.75658 -0.61824 1 3.12326 0.05313 -1.34537 1 5.1423 0.21683 3.15019 8 4.15742 1.16119 1.73813 8 6.32412 0.67111 1.46027 1 6.69584 1.32405 2.03784 8 5.85553 -2.13301 1.69568 1 6.65971 -1.76812 1.34416 8 4.06009 -2.35667 -0.56685 1 4.66725 -3.01172 -0.24417 6 2.64694 2.3246 0.39001 8 2.11637 2.89348 -0.73869 8 2.10532 2.83093 1.34961 6 2.71194 2.64334 -1.99077 1 3.69815 3.11513 -2.06099 1 2.79689 1.56598 -2.20369 1 2.01679 3.11364 -2.69168 19 -1.01796 2.02461 0.71011 NAtoms= 70 NQM= 70 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 1 1 1 12 12 12 12 12 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 1 1 1 0 0 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= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 1 16 16 1 16 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 NucSpn= 1 1 1 1 1 0 0 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 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 16 1 12 16 16 12 1 1 1 39 AtmWgt= 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 38.9637079 NucSpn= 0 1 0 0 0 0 1 1 1 3 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 5.8500000 NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.3914660 AtZNuc= 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 19.0000000 Leave Link 101 at Thu Oct 23 01:29:34 2014, MaxMem= 1048576000 cpu: 2.4 (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) 1.3436 estimate D2E/DX2 ! ! R2 R(1,10) 1.3781 estimate D2E/DX2 ! ! R3 R(1,16) 1.5059 estimate D2E/DX2 ! ! R4 R(2,3) 1.5586 estimate D2E/DX2 ! ! R5 R(2,9) 1.1147 estimate D2E/DX2 ! ! R6 R(2,10) 1.4134 estimate D2E/DX2 ! ! R7 R(2,11) 1.4103 estimate D2E/DX2 ! ! R8 R(3,4) 1.5552 estimate D2E/DX2 ! ! R9 R(3,6) 1.1199 estimate D2E/DX2 ! ! R10 R(3,12) 1.406 estimate D2E/DX2 ! ! R11 R(4,5) 1.5007 estimate D2E/DX2 ! ! R12 R(4,7) 1.1184 estimate D2E/DX2 ! ! R13 R(4,14) 1.4045 estimate D2E/DX2 ! ! R14 R(5,8) 1.0986 estimate D2E/DX2 ! ! R15 R(11,27) 1.4218 estimate D2E/DX2 ! ! R16 R(12,13) 0.9492 estimate D2E/DX2 ! ! R17 R(14,15) 0.9498 estimate D2E/DX2 ! ! R18 R(16,17) 1.3527 estimate D2E/DX2 ! ! R19 R(16,18) 1.215 estimate D2E/DX2 ! ! R20 R(17,19) 1.4112 estimate D2E/DX2 ! ! R21 R(19,20) 1.0953 estimate D2E/DX2 ! ! R22 R(19,21) 1.0951 estimate D2E/DX2 ! ! R23 R(19,22) 1.0936 estimate D2E/DX2 ! ! R24 R(23,27) 1.5576 estimate D2E/DX2 ! ! R25 R(23,28) 1.1204 estimate D2E/DX2 ! ! R26 R(23,33) 1.423 estimate D2E/DX2 ! ! R27 R(23,39) 1.5357 estimate D2E/DX2 ! ! R28 R(24,25) 1.5529 estimate D2E/DX2 ! ! R29 R(24,32) 1.1223 estimate D2E/DX2 ! ! R30 R(24,33) 1.4197 estimate D2E/DX2 ! ! R31 R(24,34) 1.3945 estimate D2E/DX2 ! ! R32 R(25,26) 1.5674 estimate D2E/DX2 ! ! R33 R(25,29) 1.1176 estimate D2E/DX2 ! ! R34 R(25,35) 1.4071 estimate D2E/DX2 ! ! R35 R(26,27) 1.5649 estimate D2E/DX2 ! ! R36 R(26,30) 1.1207 estimate D2E/DX2 ! ! R37 R(26,37) 1.4078 estimate D2E/DX2 ! ! R38 R(27,31) 1.1174 estimate D2E/DX2 ! ! R39 R(34,50) 1.4275 estimate D2E/DX2 ! ! R40 R(35,36) 0.9551 estimate D2E/DX2 ! ! R41 R(37,38) 0.9481 estimate D2E/DX2 ! ! R42 R(39,40) 1.4011 estimate D2E/DX2 ! ! R43 R(39,41) 1.2079 estimate D2E/DX2 ! ! R44 R(39,70) 3.2571 estimate D2E/DX2 ! ! R45 R(40,42) 1.4463 estimate D2E/DX2 ! ! R46 R(40,70) 2.2426 estimate D2E/DX2 ! ! R47 R(42,43) 1.0968 estimate D2E/DX2 ! ! R48 R(42,44) 1.096 estimate D2E/DX2 ! ! R49 R(42,45) 1.0974 estimate D2E/DX2 ! ! R50 R(42,70) 3.2088 estimate D2E/DX2 ! ! R51 R(46,50) 1.5635 estimate D2E/DX2 ! ! R52 R(46,51) 1.1202 estimate D2E/DX2 ! ! R53 R(46,56) 1.4253 estimate D2E/DX2 ! ! R54 R(46,63) 1.5309 estimate D2E/DX2 ! ! R55 R(47,48) 1.5556 estimate D2E/DX2 ! ! R56 R(47,55) 1.1149 estimate D2E/DX2 ! ! R57 R(47,56) 1.4061 estimate D2E/DX2 ! ! R58 R(47,57) 1.399 estimate D2E/DX2 ! ! R59 R(48,49) 1.5521 estimate D2E/DX2 ! ! R60 R(48,52) 1.1156 estimate D2E/DX2 ! ! R61 R(48,59) 1.402 estimate D2E/DX2 ! ! R62 R(49,50) 1.556 estimate D2E/DX2 ! ! R63 R(49,53) 1.1201 estimate D2E/DX2 ! ! R64 R(49,61) 1.4109 estimate D2E/DX2 ! ! R65 R(50,54) 1.1237 estimate D2E/DX2 ! ! R66 R(57,58) 0.9477 estimate D2E/DX2 ! ! R67 R(59,60) 0.9505 estimate D2E/DX2 ! ! R68 R(61,62) 0.9497 estimate D2E/DX2 ! ! R69 R(63,64) 1.3708 estimate D2E/DX2 ! ! R70 R(63,65) 1.2127 estimate D2E/DX2 ! ! R71 R(64,66) 1.4089 estimate D2E/DX2 ! ! R72 R(66,67) 1.0955 estimate D2E/DX2 ! ! R73 R(66,68) 1.1015 estimate D2E/DX2 ! ! R74 R(66,69) 1.0935 estimate D2E/DX2 ! ! A1 A(5,1,10) 125.9323 estimate D2E/DX2 ! ! A2 A(5,1,16) 122.5463 estimate D2E/DX2 ! ! A3 A(10,1,16) 111.4895 estimate D2E/DX2 ! ! A4 A(3,2,9) 112.0937 estimate D2E/DX2 ! ! A5 A(3,2,10) 114.0742 estimate D2E/DX2 ! ! A6 A(3,2,11) 116.1369 estimate D2E/DX2 ! ! A7 A(9,2,10) 104.4791 estimate D2E/DX2 ! ! A8 A(9,2,11) 113.2668 estimate D2E/DX2 ! ! A9 A(10,2,11) 95.1049 estimate D2E/DX2 ! ! A10 A(2,3,4) 110.7593 estimate D2E/DX2 ! ! A11 A(2,3,6) 107.4974 estimate D2E/DX2 ! ! A12 A(2,3,12) 107.1752 estimate D2E/DX2 ! ! A13 A(4,3,6) 109.8056 estimate D2E/DX2 ! ! A14 A(4,3,12) 112.949 estimate D2E/DX2 ! ! A15 A(6,3,12) 108.4635 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.4352 estimate D2E/DX2 ! ! A17 A(3,4,7) 111.0369 estimate D2E/DX2 ! ! A18 A(3,4,14) 111.7901 estimate D2E/DX2 ! ! A19 A(5,4,7) 110.6181 estimate D2E/DX2 ! ! A20 A(5,4,14) 112.5237 estimate D2E/DX2 ! ! A21 A(7,4,14) 101.244 estimate D2E/DX2 ! ! A22 A(1,5,4) 121.5063 estimate D2E/DX2 ! ! A23 A(1,5,8) 121.176 estimate D2E/DX2 ! ! A24 A(4,5,8) 117.3177 estimate D2E/DX2 ! ! A25 A(1,10,2) 117.7043 estimate D2E/DX2 ! ! A26 A(2,11,27) 119.55 estimate D2E/DX2 ! ! A27 A(3,12,13) 107.2272 estimate D2E/DX2 ! ! A28 A(4,14,15) 108.3412 estimate D2E/DX2 ! ! A29 A(1,16,17) 124.6416 estimate D2E/DX2 ! ! A30 A(1,16,18) 124.7409 estimate D2E/DX2 ! ! A31 A(17,16,18) 110.5909 estimate D2E/DX2 ! ! A32 A(16,17,19) 119.4826 estimate D2E/DX2 ! ! A33 A(17,19,20) 111.9944 estimate D2E/DX2 ! ! A34 A(17,19,21) 111.4494 estimate D2E/DX2 ! ! A35 A(17,19,22) 102.5461 estimate D2E/DX2 ! ! A36 A(20,19,21) 110.0008 estimate D2E/DX2 ! ! A37 A(20,19,22) 110.3568 estimate D2E/DX2 ! ! A38 A(21,19,22) 110.2906 estimate D2E/DX2 ! ! A39 A(27,23,28) 108.2392 estimate D2E/DX2 ! ! A40 A(27,23,33) 114.9413 estimate D2E/DX2 ! ! A41 A(27,23,39) 111.2819 estimate D2E/DX2 ! ! A42 A(28,23,33) 105.1591 estimate D2E/DX2 ! ! A43 A(28,23,39) 106.816 estimate D2E/DX2 ! ! A44 A(33,23,39) 109.8982 estimate D2E/DX2 ! ! A45 A(25,24,32) 109.0308 estimate D2E/DX2 ! ! A46 A(25,24,33) 111.6037 estimate D2E/DX2 ! ! A47 A(25,24,34) 121.7269 estimate D2E/DX2 ! ! A48 A(32,24,33) 112.9167 estimate D2E/DX2 ! ! A49 A(32,24,34) 98.4567 estimate D2E/DX2 ! ! A50 A(33,24,34) 102.5034 estimate D2E/DX2 ! ! A51 A(24,25,26) 107.8082 estimate D2E/DX2 ! ! A52 A(24,25,29) 108.7368 estimate D2E/DX2 ! ! A53 A(24,25,35) 113.4658 estimate D2E/DX2 ! ! A54 A(26,25,29) 111.1125 estimate D2E/DX2 ! ! A55 A(26,25,35) 105.531 estimate D2E/DX2 ! ! A56 A(29,25,35) 110.1552 estimate D2E/DX2 ! ! A57 A(25,26,27) 112.9697 estimate D2E/DX2 ! ! A58 A(25,26,30) 108.9097 estimate D2E/DX2 ! ! A59 A(25,26,37) 110.7389 estimate D2E/DX2 ! ! A60 A(27,26,30) 106.5097 estimate D2E/DX2 ! ! A61 A(27,26,37) 108.462 estimate D2E/DX2 ! ! A62 A(30,26,37) 109.1097 estimate D2E/DX2 ! ! A63 A(11,27,23) 105.8787 estimate D2E/DX2 ! ! A64 A(11,27,26) 114.7686 estimate D2E/DX2 ! ! A65 A(11,27,31) 110.0803 estimate D2E/DX2 ! ! A66 A(23,27,26) 108.1347 estimate D2E/DX2 ! ! A67 A(23,27,31) 109.1354 estimate D2E/DX2 ! ! A68 A(26,27,31) 108.6899 estimate D2E/DX2 ! ! A69 A(23,33,24) 114.7002 estimate D2E/DX2 ! ! A70 A(24,34,50) 122.2448 estimate D2E/DX2 ! ! A71 A(25,35,36) 107.0334 estimate D2E/DX2 ! ! A72 A(26,37,38) 106.5369 estimate D2E/DX2 ! ! A73 A(23,39,40) 118.6479 estimate D2E/DX2 ! ! A74 A(23,39,41) 125.0738 estimate D2E/DX2 ! ! A75 A(23,39,70) 92.4631 estimate D2E/DX2 ! ! A76 A(40,39,41) 116.2776 estimate D2E/DX2 ! ! A77 A(41,39,70) 136.4745 estimate D2E/DX2 ! ! A78 A(39,40,42) 113.6108 estimate D2E/DX2 ! ! A79 A(40,42,43) 112.163 estimate D2E/DX2 ! ! A80 A(40,42,44) 109.7573 estimate D2E/DX2 ! ! A81 A(40,42,45) 105.0379 estimate D2E/DX2 ! ! A82 A(43,42,44) 110.2468 estimate D2E/DX2 ! ! A83 A(43,42,45) 108.72 estimate D2E/DX2 ! ! A84 A(43,42,70) 144.1335 estimate D2E/DX2 ! ! A85 A(44,42,45) 110.8078 estimate D2E/DX2 ! ! A86 A(44,42,70) 100.93 estimate D2E/DX2 ! ! A87 A(45,42,70) 74.68 estimate D2E/DX2 ! ! A88 A(50,46,51) 108.0917 estimate D2E/DX2 ! ! A89 A(50,46,56) 113.6392 estimate D2E/DX2 ! ! A90 A(50,46,63) 113.2106 estimate D2E/DX2 ! ! A91 A(51,46,56) 108.9087 estimate D2E/DX2 ! ! A92 A(51,46,63) 108.5197 estimate D2E/DX2 ! ! A93 A(56,46,63) 104.2966 estimate D2E/DX2 ! ! A94 A(48,47,55) 111.998 estimate D2E/DX2 ! ! A95 A(48,47,56) 113.7058 estimate D2E/DX2 ! ! A96 A(48,47,57) 109.4875 estimate D2E/DX2 ! ! A97 A(55,47,56) 101.695 estimate D2E/DX2 ! ! A98 A(55,47,57) 113.799 estimate D2E/DX2 ! ! A99 A(56,47,57) 105.8941 estimate D2E/DX2 ! ! A100 A(47,48,49) 109.682 estimate D2E/DX2 ! ! A101 A(47,48,52) 109.6467 estimate D2E/DX2 ! ! A102 A(47,48,59) 112.6992 estimate D2E/DX2 ! ! A103 A(49,48,52) 110.629 estimate D2E/DX2 ! ! A104 A(49,48,59) 111.8511 estimate D2E/DX2 ! ! A105 A(52,48,59) 102.1186 estimate D2E/DX2 ! ! A106 A(48,49,50) 110.8309 estimate D2E/DX2 ! ! A107 A(48,49,53) 110.112 estimate D2E/DX2 ! ! A108 A(48,49,61) 112.1008 estimate D2E/DX2 ! ! A109 A(50,49,53) 107.8946 estimate D2E/DX2 ! ! A110 A(50,49,61) 108.5384 estimate D2E/DX2 ! ! A111 A(53,49,61) 107.2045 estimate D2E/DX2 ! ! A112 A(34,50,46) 107.1816 estimate D2E/DX2 ! ! A113 A(34,50,49) 112.6607 estimate D2E/DX2 ! ! A114 A(34,50,54) 111.8093 estimate D2E/DX2 ! ! A115 A(46,50,49) 107.0455 estimate D2E/DX2 ! ! A116 A(46,50,54) 108.4771 estimate D2E/DX2 ! ! A117 A(49,50,54) 109.4479 estimate D2E/DX2 ! ! A118 A(46,56,47) 116.7823 estimate D2E/DX2 ! ! A119 A(47,57,58) 108.294 estimate D2E/DX2 ! ! A120 A(48,59,60) 108.4749 estimate D2E/DX2 ! ! A121 A(49,61,62) 107.6307 estimate D2E/DX2 ! ! A122 A(46,63,64) 123.9981 estimate D2E/DX2 ! ! A123 A(46,63,65) 128.2058 estimate D2E/DX2 ! ! A124 A(64,63,65) 107.783 estimate D2E/DX2 ! ! A125 A(63,64,66) 119.6332 estimate D2E/DX2 ! ! A126 A(64,66,67) 111.1646 estimate D2E/DX2 ! ! A127 A(64,66,68) 112.2128 estimate D2E/DX2 ! ! A128 A(64,66,69) 102.9763 estimate D2E/DX2 ! ! A129 A(67,66,68) 109.8415 estimate D2E/DX2 ! ! A130 A(67,66,69) 110.2419 estimate D2E/DX2 ! ! A131 A(68,66,69) 110.2308 estimate D2E/DX2 ! ! A132 A(39,70,42) 43.241 estimate D2E/DX2 ! ! D1 D(10,1,5,4) -1.1058 estimate D2E/DX2 ! ! D2 D(10,1,5,8) 178.9002 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 176.6609 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -3.3332 estimate D2E/DX2 ! ! D5 D(5,1,10,2) 4.9834 estimate D2E/DX2 ! ! D6 D(16,1,10,2) -172.9935 estimate D2E/DX2 ! ! D7 D(5,1,16,17) 106.4425 estimate D2E/DX2 ! ! D8 D(5,1,16,18) -71.5057 estimate D2E/DX2 ! ! D9 D(10,1,16,17) -75.5008 estimate D2E/DX2 ! ! D10 D(10,1,16,18) 106.551 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 169.7952 estimate D2E/DX2 ! ! D12 D(9,2,3,6) 49.8329 estimate D2E/DX2 ! ! D13 D(9,2,3,12) -66.5904 estimate D2E/DX2 ! ! D14 D(10,2,3,4) 51.3114 estimate D2E/DX2 ! ! D15 D(10,2,3,6) -68.6509 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 174.9258 estimate D2E/DX2 ! ! D17 D(11,2,3,4) -57.8233 estimate D2E/DX2 ! ! D18 D(11,2,3,6) -177.7855 estimate D2E/DX2 ! ! D19 D(11,2,3,12) 65.7911 estimate D2E/DX2 ! ! D20 D(3,2,10,1) -30.5554 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -153.2962 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 91.067 estimate D2E/DX2 ! ! D23 D(3,2,11,27) -84.7814 estimate D2E/DX2 ! ! D24 D(9,2,11,27) 47.0577 estimate D2E/DX2 ! ! D25 D(10,2,11,27) 155.2168 estimate D2E/DX2 ! ! D26 D(2,3,4,5) -45.0654 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 77.3319 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -170.4123 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 73.5066 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -164.0961 estimate D2E/DX2 ! ! D31 D(6,3,4,14) -51.8404 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -165.2931 estimate D2E/DX2 ! ! D33 D(12,3,4,7) -42.8958 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 69.3599 estimate D2E/DX2 ! ! D35 D(2,3,12,13) -170.9464 estimate D2E/DX2 ! ! D36 D(4,3,12,13) -48.6878 estimate D2E/DX2 ! ! D37 D(6,3,12,13) 73.2702 estimate D2E/DX2 ! ! D38 D(3,4,5,1) 22.4714 estimate D2E/DX2 ! ! D39 D(3,4,5,8) -157.5343 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -100.1758 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 79.8185 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 147.3939 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -32.6118 estimate D2E/DX2 ! ! D44 D(3,4,14,15) 67.1241 estimate D2E/DX2 ! ! D45 D(5,4,14,15) -56.4984 estimate D2E/DX2 ! ! D46 D(7,4,14,15) -174.6055 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 154.0255 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -86.7895 estimate D2E/DX2 ! ! D49 D(2,11,27,31) 36.1955 estimate D2E/DX2 ! ! D50 D(1,16,17,19) 2.4406 estimate D2E/DX2 ! ! D51 D(18,16,17,19) -179.3605 estimate D2E/DX2 ! ! D52 D(16,17,19,20) -55.9407 estimate D2E/DX2 ! ! D53 D(16,17,19,21) 67.7716 estimate D2E/DX2 ! ! D54 D(16,17,19,22) -174.2502 estimate D2E/DX2 ! ! D55 D(28,23,27,11) -177.5002 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 59.0294 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -59.041 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 65.312 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -58.1584 estimate D2E/DX2 ! ! D60 D(33,23,27,31) -176.2288 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -60.4187 estimate D2E/DX2 ! ! D62 D(39,23,27,26) 176.1109 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 58.0405 estimate D2E/DX2 ! ! D64 D(27,23,33,24) 18.2186 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -100.7033 estimate D2E/DX2 ! ! D66 D(39,23,33,24) 144.6624 estimate D2E/DX2 ! ! D67 D(27,23,39,40) 111.0174 estimate D2E/DX2 ! ! D68 D(27,23,39,41) -68.6787 estimate D2E/DX2 ! ! D69 D(27,23,39,70) 87.808 estimate D2E/DX2 ! ! D70 D(28,23,39,40) -131.0381 estimate D2E/DX2 ! ! D71 D(28,23,39,41) 49.2658 estimate D2E/DX2 ! ! D72 D(28,23,39,70) -154.2475 estimate D2E/DX2 ! ! D73 D(33,23,39,40) -17.465 estimate D2E/DX2 ! ! D74 D(33,23,39,41) 162.839 estimate D2E/DX2 ! ! D75 D(33,23,39,70) -40.6744 estimate D2E/DX2 ! ! D76 D(32,24,25,26) 60.1938 estimate D2E/DX2 ! ! D77 D(32,24,25,29) -60.3673 estimate D2E/DX2 ! ! D78 D(32,24,25,35) 176.6833 estimate D2E/DX2 ! ! D79 D(33,24,25,26) -65.2301 estimate D2E/DX2 ! ! D80 D(33,24,25,29) 174.2088 estimate D2E/DX2 ! ! D81 D(33,24,25,35) 51.2595 estimate D2E/DX2 ! ! D82 D(34,24,25,26) 173.5316 estimate D2E/DX2 ! ! D83 D(34,24,25,29) 52.9705 estimate D2E/DX2 ! ! D84 D(34,24,25,35) -69.9789 estimate D2E/DX2 ! ! D85 D(25,24,33,23) 44.4464 estimate D2E/DX2 ! ! D86 D(32,24,33,23) -78.7959 estimate D2E/DX2 ! ! D87 D(34,24,33,23) 176.2947 estimate D2E/DX2 ! ! D88 D(25,24,34,50) 68.6483 estimate D2E/DX2 ! ! D89 D(32,24,34,50) -172.6989 estimate D2E/DX2 ! ! D90 D(33,24,34,50) -56.8368 estimate D2E/DX2 ! ! D91 D(24,25,26,27) 21.7457 estimate D2E/DX2 ! ! D92 D(24,25,26,30) 139.8744 estimate D2E/DX2 ! ! D93 D(24,25,26,37) -100.1427 estimate D2E/DX2 ! ! D94 D(29,25,26,27) 140.8037 estimate D2E/DX2 ! ! D95 D(29,25,26,30) -101.0676 estimate D2E/DX2 ! ! D96 D(29,25,26,37) 18.9153 estimate D2E/DX2 ! ! D97 D(35,25,26,27) -99.8123 estimate D2E/DX2 ! ! D98 D(35,25,26,30) 18.3164 estimate D2E/DX2 ! ! D99 D(35,25,26,37) 138.2993 estimate D2E/DX2 ! ! D100 D(24,25,35,36) 76.0182 estimate D2E/DX2 ! ! D101 D(26,25,35,36) -166.1628 estimate D2E/DX2 ! ! D102 D(29,25,35,36) -46.1468 estimate D2E/DX2 ! ! D103 D(25,26,27,11) -84.7893 estimate D2E/DX2 ! ! D104 D(25,26,27,23) 33.1275 estimate D2E/DX2 ! ! D105 D(25,26,27,31) 151.4825 estimate D2E/DX2 ! ! D106 D(30,26,27,11) 155.6892 estimate D2E/DX2 ! ! D107 D(30,26,27,23) -86.394 estimate D2E/DX2 ! ! D108 D(30,26,27,31) 31.961 estimate D2E/DX2 ! ! D109 D(37,26,27,11) 38.3707 estimate D2E/DX2 ! ! D110 D(37,26,27,23) 156.2875 estimate D2E/DX2 ! ! D111 D(37,26,27,31) -85.3575 estimate D2E/DX2 ! ! D112 D(25,26,37,38) -72.5873 estimate D2E/DX2 ! ! D113 D(27,26,37,38) 162.9175 estimate D2E/DX2 ! ! D114 D(30,26,37,38) 47.2759 estimate D2E/DX2 ! ! D115 D(24,34,50,46) 136.2773 estimate D2E/DX2 ! ! D116 D(24,34,50,49) -106.2335 estimate D2E/DX2 ! ! D117 D(24,34,50,54) 17.5245 estimate D2E/DX2 ! ! D118 D(23,39,40,42) 151.7086 estimate D2E/DX2 ! ! D119 D(41,39,40,42) -28.5688 estimate D2E/DX2 ! ! D120 D(23,39,70,42) 151.7141 estimate D2E/DX2 ! ! D121 D(41,39,70,42) -56.588 estimate D2E/DX2 ! ! D122 D(39,40,42,43) -40.1091 estimate D2E/DX2 ! ! D123 D(39,40,42,44) 82.8032 estimate D2E/DX2 ! ! D124 D(39,40,42,45) -158.0312 estimate D2E/DX2 ! ! D125 D(43,42,70,39) -50.6161 estimate D2E/DX2 ! ! D126 D(44,42,70,39) 99.6886 estimate D2E/DX2 ! ! D127 D(45,42,70,39) -151.5139 estimate D2E/DX2 ! ! D128 D(51,46,50,34) -172.2985 estimate D2E/DX2 ! ! D129 D(51,46,50,49) 66.5971 estimate D2E/DX2 ! ! D130 D(51,46,50,54) -51.4129 estimate D2E/DX2 ! ! D131 D(56,46,50,34) 66.695 estimate D2E/DX2 ! ! D132 D(56,46,50,49) -54.4094 estimate D2E/DX2 ! ! D133 D(56,46,50,54) -172.4194 estimate D2E/DX2 ! ! D134 D(63,46,50,34) -52.0554 estimate D2E/DX2 ! ! D135 D(63,46,50,49) -173.1598 estimate D2E/DX2 ! ! D136 D(63,46,50,54) 68.8302 estimate D2E/DX2 ! ! D137 D(50,46,56,47) 53.5587 estimate D2E/DX2 ! ! D138 D(51,46,56,47) -66.9888 estimate D2E/DX2 ! ! D139 D(63,46,56,47) 177.304 estimate D2E/DX2 ! ! D140 D(50,46,63,64) -66.7977 estimate D2E/DX2 ! ! D141 D(50,46,63,65) 114.6872 estimate D2E/DX2 ! ! D142 D(51,46,63,64) 53.2013 estimate D2E/DX2 ! ! D143 D(51,46,63,65) -125.3138 estimate D2E/DX2 ! ! D144 D(56,46,63,64) 169.1804 estimate D2E/DX2 ! ! D145 D(56,46,63,65) -9.3346 estimate D2E/DX2 ! ! D146 D(55,47,48,49) 164.739 estimate D2E/DX2 ! ! D147 D(55,47,48,52) 43.0705 estimate D2E/DX2 ! ! D148 D(55,47,48,59) -69.9438 estimate D2E/DX2 ! ! D149 D(56,47,48,49) 50.1472 estimate D2E/DX2 ! ! D150 D(56,47,48,52) -71.5213 estimate D2E/DX2 ! ! D151 D(56,47,48,59) 175.4644 estimate D2E/DX2 ! ! D152 D(57,47,48,49) -68.0595 estimate D2E/DX2 ! ! D153 D(57,47,48,52) 170.272 estimate D2E/DX2 ! ! D154 D(57,47,48,59) 57.2577 estimate D2E/DX2 ! ! D155 D(48,47,56,46) -50.5938 estimate D2E/DX2 ! ! D156 D(55,47,56,46) -171.1681 estimate D2E/DX2 ! ! D157 D(57,47,56,46) 69.6616 estimate D2E/DX2 ! ! D158 D(48,47,57,58) -156.7674 estimate D2E/DX2 ! ! D159 D(55,47,57,58) -30.5869 estimate D2E/DX2 ! ! D160 D(56,47,57,58) 80.2635 estimate D2E/DX2 ! ! D161 D(47,48,49,50) -54.5828 estimate D2E/DX2 ! ! D162 D(47,48,49,53) 64.7205 estimate D2E/DX2 ! ! D163 D(47,48,49,61) -176.0263 estimate D2E/DX2 ! ! D164 D(52,48,49,50) 66.495 estimate D2E/DX2 ! ! D165 D(52,48,49,53) -174.2017 estimate D2E/DX2 ! ! D166 D(52,48,49,61) -54.9485 estimate D2E/DX2 ! ! D167 D(59,48,49,50) 179.6141 estimate D2E/DX2 ! ! D168 D(59,48,49,53) -61.0826 estimate D2E/DX2 ! ! D169 D(59,48,49,61) 58.1706 estimate D2E/DX2 ! ! D170 D(47,48,59,60) -54.0939 estimate D2E/DX2 ! ! D171 D(49,48,59,60) 70.0363 estimate D2E/DX2 ! ! D172 D(52,48,59,60) -171.6471 estimate D2E/DX2 ! ! D173 D(48,49,50,34) -61.6244 estimate D2E/DX2 ! ! D174 D(48,49,50,46) 55.9452 estimate D2E/DX2 ! ! D175 D(48,49,50,54) 173.3196 estimate D2E/DX2 ! ! D176 D(53,49,50,34) 177.7477 estimate D2E/DX2 ! ! D177 D(53,49,50,46) -64.6827 estimate D2E/DX2 ! ! D178 D(53,49,50,54) 52.6917 estimate D2E/DX2 ! ! D179 D(61,49,50,34) 61.8918 estimate D2E/DX2 ! ! D180 D(61,49,50,46) 179.4615 estimate D2E/DX2 ! ! D181 D(61,49,50,54) -63.1641 estimate D2E/DX2 ! ! D182 D(48,49,61,62) -43.385 estimate D2E/DX2 ! ! D183 D(50,49,61,62) -166.1362 estimate D2E/DX2 ! ! D184 D(53,49,61,62) 77.5621 estimate D2E/DX2 ! ! D185 D(46,63,64,66) -8.7499 estimate D2E/DX2 ! ! D186 D(65,63,64,66) 170.0248 estimate D2E/DX2 ! ! D187 D(63,64,66,67) -68.6235 estimate D2E/DX2 ! ! D188 D(63,64,66,68) 54.8291 estimate D2E/DX2 ! ! D189 D(63,64,66,69) 173.3455 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 405 maximum allowed number of steps= 420. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 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/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.566982 0.015085 1.707839 2 6 0 -3.222366 -1.460881 -0.138936 3 6 0 -4.450774 -0.777392 -0.811989 4 6 0 -4.486100 0.741845 -0.481211 5 6 0 -4.215428 0.940868 0.981435 6 1 0 -5.372314 -1.273918 -0.413999 7 1 0 -3.743182 1.304700 -1.099374 8 1 0 -4.569020 1.875923 1.436917 9 1 0 -3.271718 -2.572468 -0.206767 10 8 0 -3.101441 -1.196256 1.244205 11 8 0 -1.957355 -0.937707 -0.477858 12 8 0 -4.365855 -1.036295 -2.191301 13 1 0 -5.028097 -0.506772 -2.618027 14 8 0 -5.690459 1.336868 -0.891344 15 1 0 -6.394108 0.985049 -0.359080 16 6 0 -3.218335 0.221537 3.158201 17 8 0 -3.840663 -0.388176 4.192955 18 8 0 -2.363909 0.984547 3.563081 19 6 0 -4.861431 -1.327401 3.933530 20 1 0 -5.662360 -0.903363 3.318341 21 1 0 -4.463353 -2.230802 3.459485 22 1 0 -5.232959 -1.557427 4.935999 23 6 0 -0.358775 -0.234521 -2.093273 24 6 0 0.983129 -0.982864 -0.258060 25 6 0 1.011003 -2.375339 -0.944788 26 6 0 -0.435301 -2.682292 -1.465012 27 6 0 -1.302403 -1.393508 -1.654663 28 1 0 0.145528 -0.534996 -3.047584 29 1 0 1.340121 -3.137903 -0.196969 30 1 0 -0.363421 -3.168833 -2.472059 31 1 0 -2.051414 -1.581527 -2.462209 32 1 0 0.258364 -1.011620 0.598328 33 8 0 0.700204 0.052601 -1.187186 34 8 0 2.089400 -0.480441 0.426304 35 8 0 1.838383 -2.422815 -2.081902 36 1 0 2.740558 -2.456992 -1.770237 37 8 0 -1.109445 -3.547272 -0.582334 38 1 0 -0.716648 -4.403315 -0.690829 39 6 0 -1.151290 1.046133 -2.393697 40 8 0 -1.012626 2.140153 -1.529494 41 8 0 -1.903679 1.193936 -3.327077 42 6 0 -1.227111 3.417502 -2.172999 43 1 0 -0.785524 3.454686 -3.176339 44 1 0 -2.300890 3.631506 -2.223008 45 1 0 -0.713408 4.147637 -1.534830 46 6 0 3.750121 1.263282 0.376141 47 6 0 5.139242 0.199481 2.035472 48 6 0 4.818097 -1.215946 1.475609 49 6 0 4.448491 -1.111780 -0.028202 50 6 0 3.289644 -0.096095 -0.244116 51 1 0 4.608228 1.649926 -0.231376 52 1 0 3.979267 -1.667498 2.056153 53 1 0 5.331880 -0.756580 -0.618240 54 1 0 3.123256 0.053130 -1.345367 55 1 0 5.142301 0.216831 3.150187 56 8 0 4.157424 1.161185 1.738133 57 8 0 6.324118 0.671105 1.460269 58 1 0 6.695840 1.324050 2.037845 59 8 0 5.855531 -2.133011 1.695684 60 1 0 6.659711 -1.768117 1.344163 61 8 0 4.060093 -2.356666 -0.566853 62 1 0 4.667248 -3.011719 -0.244166 63 6 0 2.646943 2.324599 0.390009 64 8 0 2.116373 2.893477 -0.738688 65 8 0 2.105320 2.830927 1.349613 66 6 0 2.711944 2.643335 -1.990769 67 1 0 3.698147 3.115133 -2.060988 68 1 0 2.796893 1.565979 -2.203689 69 1 0 2.016786 3.113641 -2.691682 70 19 0 -1.017964 2.024607 0.710106 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1309421 0.0586510 0.0578301 Leave Link 202 at Thu Oct 23 01:29:34 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5975.4693923901 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= 70 NActive= 70 NUniq= 70 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= 668 RedAO= T EigKep= 1.02D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 646 646 647 649 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 01:29:36 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 01:29:36 2014, MaxMem= 1048576000 cpu: 0.8 (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= -2771.72219619071 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Oct 23 01:29:47 2014, MaxMem= 1048576000 cpu: 88.6 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 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= -2771.08714229840 DIIS: error= 2.30D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.08714229840 IErMin= 1 ErrMin= 2.30D-02 ErrMax= 2.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D+00 BMatP= 1.08D+00 IDIUse=3 WtCom= 7.70D-01 WtEn= 2.30D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.186 Goal= None Shift= 0.000 GapD= 0.186 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.35D-03 MaxDP=2.08D-01 OVMax= 3.26D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.67D-03 CP: 9.96D-01 E= -2771.26261825077 Delta-E= -0.175475952368 Rises=F Damp=T DIIS: error= 1.26D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.26261825077 IErMin= 2 ErrMin= 1.26D-02 ErrMax= 1.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-01 BMatP= 1.08D+00 IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01 Coeff-Com: 0.238D+00 0.762D+00 Coeff-En: 0.390D+00 0.610D+00 Coeff: 0.257D+00 0.743D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=7.01D-02 DE=-1.75D-01 OVMax= 2.01D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 9.07D-04 CP: 9.91D-01 6.87D-01 E= -2771.78956742017 Delta-E= -0.526949169398 Rises=F Damp=F DIIS: error= 1.12D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.78956742017 IErMin= 3 ErrMin= 1.12D-02 ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-01 BMatP= 1.90D-01 IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01 Coeff-Com: 0.837D-01 0.456D+00 0.460D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.744D-01 0.405D+00 0.520D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=6.88D-04 MaxDP=6.25D-02 DE=-5.27D-01 OVMax= 1.15D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 3.91D-04 CP: 9.94D-01 7.74D-01 3.99D-01 E= -2771.87865210720 Delta-E= -0.089084687030 Rises=F Damp=F DIIS: error= 5.81D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.87865210720 IErMin= 4 ErrMin= 5.81D-03 ErrMax= 5.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-02 BMatP= 1.40D-01 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.81D-02 Coeff-Com: 0.126D-01 0.116D+00 0.343D+00 0.528D+00 Coeff-En: 0.000D+00 0.000D+00 0.232D+00 0.768D+00 Coeff: 0.119D-01 0.109D+00 0.337D+00 0.542D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.65D-04 MaxDP=2.51D-02 DE=-8.91D-02 OVMax= 4.90D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.29D-04 CP: 9.94D-01 7.46D-01 5.49D-01 5.34D-01 E= -2771.90468819444 Delta-E= -0.026036087236 Rises=F Damp=F DIIS: error= 1.66D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.90468819444 IErMin= 5 ErrMin= 1.66D-03 ErrMax= 1.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-03 BMatP= 3.68D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 Coeff-Com: 0.154D-02 0.210D-01 0.143D+00 0.315D+00 0.520D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.834D-02 0.992D+00 Coeff: 0.151D-02 0.207D-01 0.140D+00 0.310D+00 0.528D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=7.84D-05 MaxDP=5.39D-03 DE=-2.60D-02 OVMax= 9.38D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.71D-05 CP: 9.94D-01 7.49D-01 5.57D-01 6.04D-01 5.13D-01 E= -2771.90661258897 Delta-E= -0.001924394530 Rises=F Damp=F DIIS: error= 5.20D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.90661258897 IErMin= 6 ErrMin= 5.20D-04 ErrMax= 5.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 2.49D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.20D-03 Coeff-Com: -0.156D-03-0.535D-03 0.390D-01 0.104D+00 0.271D+00 0.586D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.155D-03-0.533D-03 0.388D-01 0.104D+00 0.270D+00 0.589D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=1.82D-03 DE=-1.92D-03 OVMax= 2.58D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 9.94D-01 7.48D-01 5.57D-01 6.08D-01 5.66D-01 CP: 6.51D-01 E= -2771.90671187437 Delta-E= -0.000099285404 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.90671187437 IErMin= 7 ErrMin= 1.78D-04 ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-05 BMatP= 1.51D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: -0.137D-03-0.191D-02 0.145D-01 0.421D-01 0.134D+00 0.364D+00 Coeff-Com: 0.448D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.433D-01 Coeff-En: 0.957D+00 Coeff: -0.136D-03-0.191D-02 0.145D-01 0.420D-01 0.133D+00 0.363D+00 Coeff: 0.449D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=6.97D-06 MaxDP=6.52D-04 DE=-9.93D-05 OVMax= 1.02D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.11D-06 CP: 9.94D-01 7.48D-01 5.56D-01 6.08D-01 5.73D-01 CP: 6.75D-01 5.21D-01 E= -2771.90672768896 Delta-E= -0.000015814587 Rises=F Damp=F DIIS: error= 6.82D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.90672768896 IErMin= 8 ErrMin= 6.82D-05 ErrMax= 6.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 2.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.972D-06-0.110D-02 0.436D-02 0.126D-01 0.499D-01 0.149D+00 Coeff-Com: 0.273D+00 0.513D+00 Coeff: 0.972D-06-0.110D-02 0.436D-02 0.126D-01 0.499D-01 0.149D+00 Coeff: 0.273D+00 0.513D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=2.54D-04 DE=-1.58D-05 OVMax= 3.36D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 9.94D-01 7.48D-01 5.56D-01 6.08D-01 5.75D-01 CP: 6.77D-01 5.63D-01 6.06D-01 E= -2771.90672926720 Delta-E= -0.000001578243 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.90672926720 IErMin= 9 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-07 BMatP= 2.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-04-0.376D-03 0.483D-03 0.876D-03 0.980D-02 0.317D-01 Coeff-Com: 0.923D-01 0.304D+00 0.561D+00 Coeff: 0.425D-04-0.376D-03 0.483D-03 0.876D-03 0.980D-02 0.317D-01 Coeff: 0.923D-01 0.304D+00 0.561D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=8.08D-07 MaxDP=6.20D-05 DE=-1.58D-06 OVMax= 7.72D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.09D-07 CP: 9.94D-01 7.48D-01 5.57D-01 6.07D-01 5.75D-01 CP: 6.80D-01 5.71D-01 6.58D-01 6.51D-01 E= -2771.90672946149 Delta-E= -0.000000194290 Rises=F Damp=F DIIS: error= 4.58D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.90672946149 IErMin=10 ErrMin= 4.58D-06 ErrMax= 4.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-08 BMatP= 2.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-04-0.118D-03-0.596D-04-0.563D-03 0.134D-02 0.467D-02 Coeff-Com: 0.266D-01 0.122D+00 0.314D+00 0.532D+00 Coeff: 0.238D-04-0.118D-03-0.596D-04-0.563D-03 0.134D-02 0.467D-02 Coeff: 0.266D-01 0.122D+00 0.314D+00 0.532D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.57D-07 MaxDP=2.15D-05 DE=-1.94D-07 OVMax= 4.18D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 9.94D-01 7.48D-01 5.57D-01 6.07D-01 5.75D-01 CP: 6.79D-01 5.73D-01 6.72D-01 6.83D-01 6.72D-01 E= -2771.90672948067 Delta-E= -0.000000019176 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.90672948067 IErMin=11 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 2.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.915D-05-0.250D-04-0.872D-04-0.426D-03-0.317D-03-0.924D-03 Coeff-Com: 0.470D-02 0.350D-01 0.111D+00 0.296D+00 0.554D+00 Coeff: 0.915D-05-0.250D-04-0.872D-04-0.426D-03-0.317D-03-0.924D-03 Coeff: 0.470D-02 0.350D-01 0.111D+00 0.296D+00 0.554D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=9.84D-08 MaxDP=1.01D-05 DE=-1.92D-08 OVMax= 2.55D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.34D-08 CP: 9.94D-01 7.48D-01 5.57D-01 6.07D-01 5.76D-01 CP: 6.79D-01 5.74D-01 6.73D-01 6.98D-01 7.42D-01 CP: 6.48D-01 E= -2771.90672948247 Delta-E= -0.000000001810 Rises=F Damp=F DIIS: error= 4.40D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.90672948247 IErMin=12 ErrMin= 4.40D-07 ErrMax= 4.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-10 BMatP= 2.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-05-0.386D-06-0.517D-04-0.208D-03-0.412D-03-0.132D-02 Coeff-Com: -0.786D-03 0.553D-02 0.278D-01 0.119D+00 0.365D+00 0.485D+00 Coeff: 0.244D-05-0.386D-06-0.517D-04-0.208D-03-0.412D-03-0.132D-02 Coeff: -0.786D-03 0.553D-02 0.278D-01 0.119D+00 0.365D+00 0.485D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.57D-08 MaxDP=3.44D-06 DE=-1.81D-09 OVMax= 7.70D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 9.94D-01 7.48D-01 5.57D-01 6.07D-01 5.76D-01 CP: 6.79D-01 5.74D-01 6.74D-01 7.01D-01 7.43D-01 CP: 7.23D-01 5.87D-01 E= -2771.90672948310 Delta-E= -0.000000000622 Rises=F Damp=F DIIS: error= 8.47D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2771.90672948310 IErMin=13 ErrMin= 8.47D-08 ErrMax= 8.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 5.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.891D-07 0.188D-05-0.120D-04-0.442D-04-0.134D-03-0.466D-03 Coeff-Com: -0.792D-03-0.995D-03 0.568D-03 0.226D-01 0.106D+00 0.212D+00 Coeff-Com: 0.661D+00 Coeff: 0.891D-07 0.188D-05-0.120D-04-0.442D-04-0.134D-03-0.466D-03 Coeff: -0.792D-03-0.995D-03 0.568D-03 0.226D-01 0.106D+00 0.212D+00 Coeff: 0.661D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=9.17D-09 MaxDP=4.84D-07 DE=-6.22D-10 OVMax= 9.72D-07 SCF Done: E(RB3LYP) = -2771.90672948 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0071 KE= 2.752394812198D+03 PE=-1.843044215087D+04 EE= 6.930671216796D+03 Leave Link 502 at Thu Oct 23 01:33:42 2014, MaxMem= 1048576000 cpu: 1871.6 (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 -- -129.86826 -19.31699 -19.31070 -19.29225 -19.29070 Alpha occ. eigenvalues -- -19.28926 -19.28526 -19.27258 -19.26852 -19.26679 Alpha occ. eigenvalues -- -19.26460 -19.26139 -19.25677 -19.25624 -19.25522 Alpha occ. eigenvalues -- -19.24909 -19.24667 -19.23323 -19.23276 -13.30485 Alpha occ. eigenvalues -- -10.64677 -10.64648 -10.64582 -10.44624 -10.43216 Alpha occ. eigenvalues -- -10.42107 -10.41737 -10.39998 -10.39142 -10.38746 Alpha occ. eigenvalues -- -10.38394 -10.37173 -10.37040 -10.36711 -10.36573 Alpha occ. eigenvalues -- -10.36502 -10.36093 -10.35388 -10.35348 -10.34327 Alpha occ. eigenvalues -- -10.34279 -10.33933 -10.33117 -10.31572 -1.47670 Alpha occ. eigenvalues -- -1.22975 -1.22588 -1.20913 -1.20694 -1.19911 Alpha occ. eigenvalues -- -1.18078 -1.15787 -1.15635 -1.15373 -1.14003 Alpha occ. eigenvalues -- -1.13840 -1.13631 -1.13211 -1.12628 -1.11937 Alpha occ. eigenvalues -- -1.11557 -1.11279 -1.10184 -0.92764 -0.91554 Alpha occ. eigenvalues -- -0.90695 -0.87767 -0.86899 -0.86686 -0.84832 Alpha occ. eigenvalues -- -0.84625 -0.84169 -0.83210 -0.82049 -0.81909 Alpha occ. eigenvalues -- -0.79078 -0.78462 -0.78389 -0.77174 -0.75990 Alpha occ. eigenvalues -- -0.74028 -0.71968 -0.70470 -0.69049 -0.68282 Alpha occ. eigenvalues -- -0.68050 -0.66913 -0.66151 -0.65249 -0.64991 Alpha occ. eigenvalues -- -0.64549 -0.64050 -0.63653 -0.63476 -0.62797 Alpha occ. eigenvalues -- -0.61931 -0.61391 -0.61114 -0.60513 -0.59870 Alpha occ. eigenvalues -- -0.59456 -0.59297 -0.58796 -0.58168 -0.57949 Alpha occ. eigenvalues -- -0.57753 -0.57206 -0.56907 -0.56859 -0.56494 Alpha occ. eigenvalues -- -0.55722 -0.55196 -0.55143 -0.54510 -0.54277 Alpha occ. eigenvalues -- -0.54122 -0.53647 -0.52617 -0.51934 -0.51578 Alpha occ. eigenvalues -- -0.51318 -0.51103 -0.50391 -0.50105 -0.49193 Alpha occ. eigenvalues -- -0.49083 -0.48908 -0.48816 -0.48600 -0.48493 Alpha occ. eigenvalues -- -0.47857 -0.46701 -0.46120 -0.45531 -0.45466 Alpha occ. eigenvalues -- -0.44990 -0.44532 -0.44168 -0.43663 -0.43018 Alpha occ. eigenvalues -- -0.42771 -0.42524 -0.41762 -0.41585 -0.40458 Alpha occ. eigenvalues -- -0.39836 -0.39482 -0.39324 -0.39194 -0.39119 Alpha occ. eigenvalues -- -0.38850 -0.38607 -0.37657 -0.37483 -0.37339 Alpha occ. eigenvalues -- -0.36757 -0.35825 -0.35644 -0.34696 Alpha virt. eigenvalues -- -0.13515 -0.13291 -0.11202 -0.10698 -0.10295 Alpha virt. eigenvalues -- -0.07861 -0.07170 -0.06912 -0.04762 -0.04088 Alpha virt. eigenvalues -- -0.03717 -0.02873 -0.02565 -0.02039 -0.01735 Alpha virt. eigenvalues -- -0.01322 -0.01083 -0.00281 0.00217 0.00327 Alpha virt. eigenvalues -- 0.01260 0.01336 0.01589 0.02354 0.02602 Alpha virt. eigenvalues -- 0.02838 0.03287 0.03327 0.03837 0.04263 Alpha virt. eigenvalues -- 0.04349 0.04742 0.05009 0.05356 0.05516 Alpha virt. eigenvalues -- 0.05921 0.06075 0.06249 0.06860 0.07039 Alpha virt. eigenvalues -- 0.07334 0.07412 0.07752 0.08196 0.08332 Alpha virt. eigenvalues -- 0.08816 0.09019 0.09233 0.09628 0.09962 Alpha virt. eigenvalues -- 0.10289 0.10389 0.10685 0.10755 0.10933 Alpha virt. eigenvalues -- 0.11473 0.11973 0.12116 0.12586 0.13090 Alpha virt. eigenvalues -- 0.14242 0.14840 0.15409 0.15810 0.16220 Alpha virt. eigenvalues -- 0.16929 0.17373 0.17698 0.18352 0.18790 Alpha virt. eigenvalues -- 0.19112 0.19627 0.20113 0.20182 0.21551 Alpha virt. eigenvalues -- 0.21723 0.22504 0.23356 0.23822 0.24457 Alpha virt. eigenvalues -- 0.25852 0.26518 0.28234 0.29186 0.29652 Alpha virt. eigenvalues -- 0.31664 0.32276 0.33133 0.36540 0.37951 Alpha virt. eigenvalues -- 0.38721 0.40025 0.40457 0.41123 0.41311 Alpha virt. eigenvalues -- 0.41659 0.42488 0.43261 0.43934 0.44354 Alpha virt. eigenvalues -- 0.44908 0.45054 0.45259 0.45861 0.46199 Alpha virt. eigenvalues -- 0.46618 0.46842 0.47450 0.48099 0.48800 Alpha virt. eigenvalues -- 0.48915 0.49128 0.49755 0.50161 0.50281 Alpha virt. eigenvalues -- 0.50780 0.50977 0.51657 0.52361 0.52531 Alpha virt. eigenvalues -- 0.53904 0.54189 0.54547 0.55066 0.55828 Alpha virt. eigenvalues -- 0.56149 0.56705 0.57509 0.57963 0.58094 Alpha virt. eigenvalues -- 0.58604 0.59141 0.59801 0.60501 0.61228 Alpha virt. eigenvalues -- 0.61290 0.62434 0.63160 0.63996 0.64433 Alpha virt. eigenvalues -- 0.64924 0.66170 0.66950 0.68130 0.68214 Alpha virt. eigenvalues -- 0.68731 0.69404 0.69692 0.70266 0.70579 Alpha virt. eigenvalues -- 0.71330 0.71966 0.72291 0.72744 0.72926 Alpha virt. eigenvalues -- 0.73374 0.73662 0.73936 0.74721 0.74824 Alpha virt. eigenvalues -- 0.75125 0.75565 0.75649 0.76024 0.76527 Alpha virt. eigenvalues -- 0.76945 0.77295 0.77596 0.77962 0.78722 Alpha virt. eigenvalues -- 0.79457 0.79802 0.80025 0.80428 0.80859 Alpha virt. eigenvalues -- 0.81620 0.82318 0.82735 0.83083 0.83605 Alpha virt. eigenvalues -- 0.84002 0.84986 0.85434 0.86175 0.86446 Alpha virt. eigenvalues -- 0.87363 0.88124 0.88222 0.88269 0.89163 Alpha virt. eigenvalues -- 0.89850 0.90154 0.91057 0.91386 0.91814 Alpha virt. eigenvalues -- 0.92090 0.93014 0.93091 0.94062 0.94526 Alpha virt. eigenvalues -- 0.94837 0.95257 0.95397 0.95859 0.96437 Alpha virt. eigenvalues -- 0.96923 0.97086 0.98479 0.99146 1.00088 Alpha virt. eigenvalues -- 1.00256 1.01036 1.01477 1.02111 1.02586 Alpha virt. eigenvalues -- 1.03159 1.03701 1.04158 1.04614 1.05073 Alpha virt. eigenvalues -- 1.05835 1.06112 1.06834 1.07279 1.08032 Alpha virt. eigenvalues -- 1.08511 1.09692 1.10341 1.11474 1.11897 Alpha virt. eigenvalues -- 1.13257 1.13954 1.15358 1.16008 1.16390 Alpha virt. eigenvalues -- 1.17606 1.17857 1.18556 1.18828 1.19410 Alpha virt. eigenvalues -- 1.20712 1.21666 1.22397 1.23115 1.24189 Alpha virt. eigenvalues -- 1.25316 1.26072 1.26377 1.27699 1.28117 Alpha virt. eigenvalues -- 1.28379 1.30122 1.30751 1.30851 1.31267 Alpha virt. eigenvalues -- 1.32144 1.32891 1.34127 1.35276 1.36381 Alpha virt. eigenvalues -- 1.37123 1.37426 1.38964 1.39185 1.39521 Alpha virt. eigenvalues -- 1.40457 1.41430 1.42077 1.42952 1.44036 Alpha virt. eigenvalues -- 1.44722 1.45333 1.46112 1.47324 1.48902 Alpha virt. eigenvalues -- 1.49636 1.50004 1.50788 1.52204 1.53083 Alpha virt. eigenvalues -- 1.53710 1.54799 1.55303 1.55778 1.56784 Alpha virt. eigenvalues -- 1.57188 1.57317 1.58024 1.58876 1.59163 Alpha virt. eigenvalues -- 1.59473 1.60275 1.60607 1.61778 1.62880 Alpha virt. eigenvalues -- 1.63423 1.64216 1.64502 1.65296 1.65393 Alpha virt. eigenvalues -- 1.66611 1.67057 1.67646 1.67998 1.68884 Alpha virt. eigenvalues -- 1.69054 1.69635 1.70035 1.70609 1.71368 Alpha virt. eigenvalues -- 1.72252 1.72524 1.72568 1.73287 1.73447 Alpha virt. eigenvalues -- 1.73867 1.74371 1.74649 1.75251 1.76013 Alpha virt. eigenvalues -- 1.76196 1.76752 1.77360 1.78478 1.79677 Alpha virt. eigenvalues -- 1.79952 1.80359 1.80615 1.81358 1.81600 Alpha virt. eigenvalues -- 1.82902 1.83819 1.83844 1.85555 1.87001 Alpha virt. eigenvalues -- 1.87151 1.87632 1.88508 1.88971 1.89580 Alpha virt. eigenvalues -- 1.90074 1.90789 1.91449 1.92478 1.92787 Alpha virt. eigenvalues -- 1.93381 1.94316 1.95081 1.95529 1.95634 Alpha virt. eigenvalues -- 1.96371 1.97574 1.98301 1.98728 1.99185 Alpha virt. eigenvalues -- 1.99348 1.99853 2.00880 2.01494 2.01758 Alpha virt. eigenvalues -- 2.01868 2.02819 2.03038 2.03430 2.04007 Alpha virt. eigenvalues -- 2.04776 2.05781 2.06196 2.06862 2.07211 Alpha virt. eigenvalues -- 2.07510 2.08464 2.09148 2.09245 2.09545 Alpha virt. eigenvalues -- 2.11985 2.13350 2.13788 2.14673 2.15646 Alpha virt. eigenvalues -- 2.16493 2.17317 2.17536 2.18337 2.18669 Alpha virt. eigenvalues -- 2.19456 2.20453 2.20769 2.21230 2.21837 Alpha virt. eigenvalues -- 2.23013 2.25757 2.26490 2.27264 2.28063 Alpha virt. eigenvalues -- 2.28725 2.28858 2.29277 2.32319 2.33984 Alpha virt. eigenvalues -- 2.34758 2.34900 2.36596 2.37680 2.38570 Alpha virt. eigenvalues -- 2.39370 2.39668 2.40207 2.41054 2.41477 Alpha virt. eigenvalues -- 2.42029 2.43145 2.43914 2.44706 2.45287 Alpha virt. eigenvalues -- 2.46133 2.47218 2.47436 2.48007 2.49850 Alpha virt. eigenvalues -- 2.50038 2.51651 2.52272 2.52783 2.54002 Alpha virt. eigenvalues -- 2.54503 2.55668 2.56783 2.58388 2.58760 Alpha virt. eigenvalues -- 2.59993 2.60739 2.60858 2.62468 2.63220 Alpha virt. eigenvalues -- 2.64158 2.64366 2.65628 2.66715 2.69139 Alpha virt. eigenvalues -- 2.71782 2.72309 2.72780 2.73559 2.77196 Alpha virt. eigenvalues -- 2.77697 2.78723 2.79041 2.80491 2.81748 Alpha virt. eigenvalues -- 2.82081 2.83661 2.85208 2.85499 2.89164 Alpha virt. eigenvalues -- 2.89905 2.90236 2.91769 2.92166 2.92716 Alpha virt. eigenvalues -- 2.94577 2.95315 2.98821 2.99781 3.00765 Alpha virt. eigenvalues -- 3.01226 3.04481 3.04670 3.07141 3.15017 Alpha virt. eigenvalues -- 3.67672 3.69457 3.73848 3.74652 3.80171 Alpha virt. eigenvalues -- 3.84635 3.85829 3.88386 3.89917 3.92649 Alpha virt. eigenvalues -- 3.95500 3.97033 4.00512 4.02270 4.05339 Alpha virt. eigenvalues -- 4.07928 4.12039 4.12227 4.14936 4.17039 Alpha virt. eigenvalues -- 4.19481 4.20051 4.21458 4.22464 4.24520 Alpha virt. eigenvalues -- 4.26254 4.29660 4.36204 4.38831 4.42355 Alpha virt. eigenvalues -- 4.46728 4.51070 4.52094 4.54940 4.56118 Alpha virt. eigenvalues -- 4.58042 4.60170 4.69115 4.87645 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.280147 2 C 0.313158 3 C 0.103285 4 C 0.081157 5 C -0.278138 6 H 0.143532 7 H 0.177222 8 H 0.196614 9 H 0.208586 10 O -0.485105 11 O -0.518051 12 O -0.622449 13 H 0.427138 14 O -0.613230 15 H 0.404068 16 C 0.563777 17 O -0.383834 18 O -0.428075 19 C -0.245109 20 H 0.158105 21 H 0.180869 22 H 0.201717 23 C 0.037044 24 C 0.344410 25 C 0.055040 26 C 0.125684 27 C 0.055439 28 H 0.218019 29 H 0.153289 30 H 0.171728 31 H 0.219948 32 H 0.164794 33 O -0.519385 34 O -0.497081 35 O -0.661585 36 H 0.447622 37 O -0.623081 38 H 0.418810 39 C 0.638944 40 O -0.533331 41 O -0.429891 42 C -0.257091 43 H 0.206207 44 H 0.206009 45 H 0.193802 46 C 0.038821 47 C 0.273168 48 C 0.088746 49 C 0.123167 50 C 0.063843 51 H 0.175893 52 H 0.182137 53 H 0.147985 54 H 0.174956 55 H 0.172708 56 O -0.464301 57 O -0.616849 58 H 0.424603 59 O -0.620495 60 H 0.410058 61 O -0.660976 62 H 0.428551 63 C 0.635266 64 O -0.434321 65 O -0.446705 66 C -0.246905 67 H 0.178484 68 H 0.164841 69 H 0.176948 70 K 0.629649 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.280147 2 C 0.521744 3 C 0.246817 4 C 0.258379 5 C -0.081524 10 O -0.485105 11 O -0.518051 12 O -0.195311 14 O -0.209162 16 C 0.563777 17 O -0.383834 18 O -0.428075 19 C 0.295582 23 C 0.255063 24 C 0.509204 25 C 0.208329 26 C 0.297412 27 C 0.275387 33 O -0.519385 34 O -0.497081 35 O -0.213963 37 O -0.204271 39 C 0.638944 40 O -0.533331 41 O -0.429891 42 C 0.348928 46 C 0.214714 47 C 0.445876 48 C 0.270883 49 C 0.271152 50 C 0.238799 56 O -0.464301 57 O -0.192247 59 O -0.210438 61 O -0.232424 63 C 0.635266 64 O -0.434321 65 O -0.446705 66 C 0.273368 70 K 0.629649 Electronic spatial extent (au): = 20728.7698 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6463 Y= 0.3009 Z= -2.0299 Tot= 2.6309 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.1466 YY= -198.1391 ZZ= -232.9299 XY= 4.3518 XZ= -10.8243 YZ= -10.4055 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 62.9253 YY= -14.0673 ZZ= -48.8580 XY= 4.3518 XZ= -10.8243 YZ= -10.4055 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 59.4714 YYY= -64.2805 ZZZ= -42.8675 XYY= 2.5563 XXY= -28.2248 XXZ= 120.0878 XZZ= 17.7382 YZZ= -20.0656 YYZ= -57.2250 XYZ= 16.3556 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11575.9911 YYYY= -3913.5206 ZZZZ= -4927.2388 XXXY= 402.5936 XXXZ= -0.6792 YYYX= -85.0746 YYYZ= 30.3448 ZZZX= -50.0162 ZZZY= -93.2376 XXYY= -3188.7594 XXZZ= -2970.2209 YYZZ= -1490.0205 XXYZ= 93.8260 YYXZ= -131.2192 ZZXY= 260.4628 N-N= 5.975469392390D+03 E-N=-1.843044209178D+04 KE= 2.752394812198D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 01:33:42 2014, MaxMem= 1048576000 cpu: 2.8 (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 01:33:43 2014, MaxMem= 1048576000 cpu: 3.5 (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 01:33:43 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 01:34:38 2014, MaxMem= 1048576000 cpu: 433.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-6.47693858D-01 1.18395624D-01-7.98637954D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001975041 -0.010288379 0.002050624 2 6 0.004966701 -0.009231474 0.012072319 3 6 0.007217934 -0.000619242 0.004846819 4 6 0.009978176 -0.000877442 -0.006419483 5 6 0.001407271 0.005856912 0.004363366 6 1 0.008815665 0.007681607 0.003679012 7 1 -0.003239307 -0.013809838 0.006095336 8 1 0.004154817 -0.007056306 -0.001043999 9 1 0.003461217 0.015314842 -0.006369641 10 8 -0.034617925 0.006592234 0.031758091 11 8 0.007550467 0.002636217 -0.028622955 12 8 0.018478181 -0.011700016 0.008035027 13 1 -0.015977223 0.013213217 -0.011903269 14 8 0.003734747 0.008767830 -0.015954153 15 1 -0.018489492 -0.007289296 0.012324085 16 6 0.007389185 0.006756636 0.048569856 17 8 -0.001536797 -0.002786768 -0.027335893 18 8 0.015700915 0.016052051 -0.034197739 19 6 -0.011935137 -0.012560724 0.007144856 20 1 -0.000683904 0.000049392 0.000728298 21 1 -0.000652003 -0.000024327 0.000640836 22 1 -0.004866065 -0.004336183 -0.004811513 23 6 0.006499358 -0.001023322 -0.018030896 24 6 -0.000025173 0.003226713 0.021370684 25 6 0.001968360 -0.000730299 -0.001706663 26 6 0.001396816 -0.000966213 -0.003260856 27 6 0.001997262 -0.001798437 -0.022001450 28 1 -0.013401949 0.003350804 0.007243247 29 1 -0.008505832 0.008613281 -0.005141670 30 1 0.005897586 0.010080050 0.011002257 31 1 0.010296880 0.005592731 0.010391961 32 1 0.000352933 -0.003755173 -0.018034233 33 8 -0.023954970 -0.001104253 0.002550338 34 8 0.020850335 -0.009827509 0.008052615 35 8 -0.017900495 0.006590811 -0.010035190 36 1 0.021701699 -0.001723270 0.006424733 37 8 -0.017003969 0.018085377 0.006517732 38 1 0.007161473 -0.021541173 0.000117202 39 6 -0.021081384 0.022879977 -0.008902379 40 8 0.020177089 -0.018826338 -0.043131301 41 8 0.009817499 -0.018087356 -0.003027312 42 6 -0.004406901 0.009572454 0.003112410 43 1 -0.002999458 -0.003754996 0.003396996 44 1 0.003036757 0.000912679 -0.002609020 45 1 -0.002504772 -0.001478831 -0.001223300 46 6 0.011168868 0.005217912 -0.002271220 47 6 -0.006276493 0.009014642 0.005801126 48 6 -0.012814887 0.003428549 0.004624971 49 6 0.001483539 0.012113886 -0.001080289 50 6 0.006747042 0.005576288 -0.010876305 51 1 -0.009366525 -0.004589609 0.004261711 52 1 0.003684138 0.012917877 -0.010938454 53 1 -0.007649641 0.001651853 0.010411641 54 1 0.000829145 -0.008131903 0.019990855 55 1 0.006015229 -0.005996713 -0.012257409 56 8 -0.028855001 -0.003768423 -0.004667912 57 8 0.010044251 -0.031632488 -0.012243421 58 1 0.009243619 0.016608020 0.012302486 59 8 -0.008599229 -0.013800355 0.003387504 60 1 0.020535653 0.010862539 -0.006887471 61 8 -0.015241843 0.007898323 -0.004479343 62 1 0.015264179 -0.017183541 0.008630619 63 6 -0.036130141 0.039243467 0.003820556 64 8 0.018151693 -0.022021649 -0.005720162 65 8 0.011996655 -0.025170831 0.026332045 66 6 -0.000658125 -0.002046962 -0.017664804 67 1 -0.000086609 0.000868716 -0.001930710 68 1 -0.002407624 0.009312293 -0.003361529 69 1 0.006150392 -0.002355921 -0.005779340 70 19 0.008520187 -0.004644621 0.051869067 ------------------------------------------------------------------- Cartesian Forces: Max 0.051869067 RMS 0.013286975 Leave Link 716 at Thu Oct 23 01:34:38 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. Internal Forces: Max 0.058912209 RMS 0.009412262 Search for a local minimum. Step number 1 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .94123D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.00297 0.00357 0.00496 0.00525 Eigenvalues --- 0.00526 0.00677 0.00688 0.00695 0.00912 Eigenvalues --- 0.00950 0.01052 0.01056 0.01145 0.01230 Eigenvalues --- 0.01328 0.01347 0.01403 0.01515 0.01544 Eigenvalues --- 0.01547 0.01556 0.01574 0.01589 0.01598 Eigenvalues --- 0.01613 0.01632 0.01665 0.01705 0.01765 Eigenvalues --- 0.01810 0.02078 0.02306 0.02318 0.02475 Eigenvalues --- 0.02807 0.02871 0.03193 0.03225 0.03873 Eigenvalues --- 0.03996 0.04074 0.04121 0.04401 0.04512 Eigenvalues --- 0.04558 0.04629 0.04693 0.04730 0.04740 Eigenvalues --- 0.04836 0.04894 0.04899 0.05019 0.05187 Eigenvalues --- 0.05276 0.05629 0.05681 0.05708 0.05979 Eigenvalues --- 0.06168 0.06279 0.06438 0.06511 0.06675 Eigenvalues --- 0.06716 0.06889 0.06994 0.06997 0.07200 Eigenvalues --- 0.07256 0.07509 0.07897 0.08451 0.09263 Eigenvalues --- 0.09847 0.09914 0.10044 0.10064 0.10597 Eigenvalues --- 0.10713 0.10963 0.10989 0.11050 0.11141 Eigenvalues --- 0.12190 0.13055 0.14764 0.14952 0.15143 Eigenvalues --- 0.15582 0.15593 0.15633 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 0.16545 0.16681 0.17343 Eigenvalues --- 0.17454 0.18123 0.18732 0.19414 0.19494 Eigenvalues --- 0.19553 0.19847 0.19992 0.20112 0.20214 Eigenvalues --- 0.20741 0.21799 0.23780 0.24060 0.24588 Eigenvalues --- 0.24990 0.24995 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25376 Eigenvalues --- 0.25440 0.26292 0.26464 0.26526 0.26684 Eigenvalues --- 0.26830 0.26865 0.26941 0.28902 0.29342 Eigenvalues --- 0.31191 0.31334 0.31490 0.31522 0.31540 Eigenvalues --- 0.31551 0.31574 0.31589 0.31725 0.31766 Eigenvalues --- 0.31807 0.31833 0.32014 0.32091 0.32102 Eigenvalues --- 0.33520 0.33843 0.33973 0.34033 0.34124 Eigenvalues --- 0.34185 0.34204 0.34226 0.34404 0.34413 Eigenvalues --- 0.35994 0.39767 0.40184 0.41032 0.41350 Eigenvalues --- 0.42031 0.42124 0.42187 0.43036 0.43818 Eigenvalues --- 0.43855 0.43962 0.44178 0.44359 0.44469 Eigenvalues --- 0.44646 0.44876 0.45284 0.45786 0.46545 Eigenvalues --- 0.47501 0.50824 0.54339 0.54454 0.56540 Eigenvalues --- 0.57572 0.57716 0.57758 0.57854 0.58117 Eigenvalues --- 0.58209 0.97646 0.98707 1.00930 RFO step: Lambda=-1.10925548D-01 EMin= 2.93555074D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.12090700 RMS(Int)= 0.00403049 Iteration 2 RMS(Cart)= 0.01100667 RMS(Int)= 0.00013093 Iteration 3 RMS(Cart)= 0.00006784 RMS(Int)= 0.00012660 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012660 ITry= 1 IFail=0 DXMaxC= 6.94D-01 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 2.53901 -0.00407 0.00000 -0.00347 -0.00347 2.53554 R2 2.60414 -0.01048 0.00000 -0.01013 -0.01015 2.59399 R3 2.84573 -0.00767 0.00000 -0.01064 -0.01064 2.83510 R4 2.94527 -0.01007 0.00000 -0.01694 -0.01696 2.92831 R5 2.10657 -0.01504 0.00000 -0.02070 -0.02070 2.08587 R6 2.67096 0.02350 0.00000 0.02579 0.02576 2.69672 R7 2.66500 0.01612 0.00000 0.01741 0.01741 2.68241 R8 2.93896 -0.01555 0.00000 -0.02350 -0.02347 2.91549 R9 2.11630 -0.00935 0.00000 -0.01303 -0.01303 2.10327 R10 2.65689 0.00366 0.00000 0.00390 0.00390 2.66080 R11 2.83598 0.00094 0.00000 0.00123 0.00126 2.83724 R12 2.11350 -0.01247 0.00000 -0.01732 -0.01732 2.09618 R13 2.65420 0.01434 0.00000 0.01523 0.01523 2.66943 R14 2.07596 -0.00778 0.00000 -0.01029 -0.01029 2.06568 R15 2.68686 0.00599 0.00000 0.00668 0.00668 2.69354 R16 1.79380 0.02387 0.00000 0.02058 0.02058 1.81438 R17 1.79494 0.02331 0.00000 0.02014 0.02014 1.81508 R18 2.55621 -0.00016 0.00000 -0.00015 -0.00015 2.55606 R19 2.29596 0.00973 0.00000 0.00532 0.00532 2.30128 R20 2.66673 0.02365 0.00000 0.02561 0.02561 2.69234 R21 2.06988 0.00011 0.00000 0.00014 0.00014 2.07002 R22 2.06950 -0.00050 0.00000 -0.00065 -0.00065 2.06885 R23 2.06654 -0.00184 0.00000 -0.00241 -0.00241 2.06413 R24 2.94340 -0.01451 0.00000 -0.02493 -0.02485 2.91855 R25 2.11727 -0.01310 0.00000 -0.01828 -0.01828 2.09899 R26 2.68904 -0.00371 0.00000 -0.00253 -0.00255 2.68649 R27 2.90207 -0.01655 0.00000 -0.02460 -0.02460 2.87748 R28 2.93447 -0.00907 0.00000 -0.01731 -0.01719 2.91728 R29 2.12080 -0.01389 0.00000 -0.01947 -0.01947 2.10133 R30 2.68282 0.00719 0.00000 0.00993 0.00989 2.69271 R31 2.63522 0.01055 0.00000 0.01088 0.01088 2.64609 R32 2.96190 -0.00161 0.00000 -0.00270 -0.00274 2.95916 R33 2.11198 -0.01182 0.00000 -0.01638 -0.01638 2.09560 R34 2.65897 0.00499 0.00000 0.00534 0.00534 2.66431 R35 2.95716 -0.00561 0.00000 -0.00771 -0.00780 2.94936 R36 2.11787 -0.01389 0.00000 -0.01939 -0.01939 2.09848 R37 2.66028 0.01100 0.00000 0.01180 0.01180 2.67207 R38 2.11151 -0.01535 0.00000 -0.02127 -0.02127 2.09024 R39 2.69759 -0.00590 0.00000 -0.00669 -0.00669 2.69090 R40 1.80488 0.02266 0.00000 0.01992 0.01992 1.82480 R41 1.79163 0.02240 0.00000 0.01925 0.01925 1.81087 R42 2.64761 -0.01543 0.00000 -0.01615 -0.01617 2.63144 R43 2.28269 -0.00599 0.00000 -0.00318 -0.00318 2.27951 R44 6.15505 0.01570 0.00000 0.07404 0.07413 6.22918 R45 2.73307 -0.00059 0.00000 -0.00093 -0.00083 2.73224 R46 4.23787 0.02869 0.00000 0.08677 0.08675 4.32463 R47 2.07274 -0.00444 0.00000 -0.00585 -0.00585 2.06689 R48 2.07121 -0.00268 0.00000 -0.00352 -0.00352 2.06769 R49 2.07375 -0.00287 0.00000 -0.00379 -0.00379 2.06996 R50 6.06369 0.00718 0.00000 0.03410 0.03398 6.09767 R51 2.95467 -0.01080 0.00000 -0.01593 -0.01592 2.93875 R52 2.11693 -0.01107 0.00000 -0.01543 -0.01543 2.10150 R53 2.69333 -0.00702 0.00000 -0.00869 -0.00868 2.68465 R54 2.89294 0.00061 0.00000 0.00090 0.00090 2.89384 R55 2.93973 -0.01276 0.00000 -0.02087 -0.02089 2.91885 R56 2.10677 -0.01234 0.00000 -0.01698 -0.01698 2.08979 R57 2.65723 0.01613 0.00000 0.01734 0.01727 2.67450 R58 2.64374 0.01125 0.00000 0.01176 0.01176 2.65550 R59 2.93298 -0.01495 0.00000 -0.02186 -0.02187 2.91110 R60 2.10818 -0.01369 0.00000 -0.01889 -0.01889 2.08929 R61 2.64947 0.01020 0.00000 0.01076 0.01076 2.66023 R62 2.94043 -0.00978 0.00000 -0.01565 -0.01557 2.92486 R63 2.11674 -0.01099 0.00000 -0.01532 -0.01532 2.10141 R64 2.66628 0.00660 0.00000 0.00714 0.00714 2.67342 R65 2.12349 -0.02079 0.00000 -0.02923 -0.02923 2.09426 R66 1.79087 0.02257 0.00000 0.01936 0.01936 1.81022 R67 1.79615 0.02410 0.00000 0.02086 0.02086 1.81702 R68 1.79460 0.02454 0.00000 0.02119 0.02119 1.81580 R69 2.59043 0.01346 0.00000 0.01293 0.01293 2.60336 R70 2.29161 0.00497 0.00000 0.00269 0.00269 2.29430 R71 2.66242 0.02579 0.00000 0.02774 0.02774 2.69017 R72 2.07020 0.00042 0.00000 0.00055 0.00055 2.07074 R73 2.08149 -0.00864 0.00000 -0.01152 -0.01152 2.06997 R74 2.06639 -0.00122 0.00000 -0.00159 -0.00159 2.06480 A1 2.19793 0.00262 0.00000 0.00342 0.00327 2.20120 A2 2.13884 -0.00325 0.00000 -0.00515 -0.00517 2.13366 A3 1.94586 0.00050 0.00000 0.00108 0.00106 1.94692 A4 1.95640 -0.00035 0.00000 -0.01156 -0.01188 1.94452 A5 1.99097 -0.01113 0.00000 -0.01975 -0.01965 1.97132 A6 2.02697 -0.01244 0.00000 -0.02229 -0.02252 2.00445 A7 1.82350 0.00480 0.00000 0.01440 0.01424 1.83774 A8 1.97688 -0.00072 0.00000 -0.00858 -0.00956 1.96732 A9 1.65989 0.02425 0.00000 0.06085 0.06098 1.72088 A10 1.93311 0.00892 0.00000 0.01525 0.01515 1.94827 A11 1.87618 -0.00068 0.00000 -0.00334 -0.00326 1.87293 A12 1.87056 -0.00622 0.00000 -0.00853 -0.00846 1.86210 A13 1.91647 -0.00558 0.00000 -0.01131 -0.01124 1.90523 A14 1.97133 -0.00148 0.00000 -0.00479 -0.00475 1.96658 A15 1.89304 0.00506 0.00000 0.01290 0.01285 1.90590 A16 1.91000 -0.00126 0.00000 -0.00220 -0.00220 1.90780 A17 1.93796 -0.00678 0.00000 -0.02021 -0.02023 1.91773 A18 1.95111 0.00096 0.00000 -0.00002 0.00003 1.95113 A19 1.93065 0.00378 0.00000 0.00602 0.00589 1.93654 A20 1.96391 -0.00009 0.00000 0.00403 0.00400 1.96791 A21 1.76704 0.00359 0.00000 0.01279 0.01275 1.77979 A22 2.12068 -0.00037 0.00000 -0.00193 -0.00196 2.11873 A23 2.11492 -0.00258 0.00000 -0.00510 -0.00509 2.10983 A24 2.04758 0.00295 0.00000 0.00703 0.00704 2.05462 A25 2.05433 -0.00128 0.00000 -0.00281 -0.00297 2.05136 A26 2.08654 0.01389 0.00000 0.02288 0.02288 2.10942 A27 1.87147 0.00227 0.00000 0.00498 0.00498 1.87645 A28 1.89091 0.00347 0.00000 0.00760 0.00760 1.89851 A29 2.17541 -0.02654 0.00000 -0.04366 -0.04367 2.13174 A30 2.17714 -0.03234 0.00000 -0.05323 -0.05324 2.12390 A31 1.93018 0.05891 0.00000 0.09710 0.09710 2.02728 A32 2.08536 0.00746 0.00000 0.01229 0.01229 2.09765 A33 1.95467 -0.00165 0.00000 -0.00403 -0.00405 1.95062 A34 1.94516 -0.00082 0.00000 -0.00206 -0.00210 1.94306 A35 1.78977 0.01220 0.00000 0.02739 0.02736 1.81712 A36 1.91988 -0.00088 0.00000 -0.00297 -0.00299 1.91688 A37 1.92609 -0.00447 0.00000 -0.00935 -0.00937 1.91672 A38 1.92493 -0.00388 0.00000 -0.00771 -0.00776 1.91718 A39 1.88913 -0.00218 0.00000 -0.00180 -0.00173 1.88740 A40 2.00610 -0.00533 0.00000 -0.01817 -0.01833 1.98777 A41 1.94224 0.00580 0.00000 0.00618 0.00563 1.94786 A42 1.83537 0.00945 0.00000 0.03302 0.03317 1.86854 A43 1.86429 0.00244 0.00000 0.01196 0.01211 1.87640 A44 1.91809 -0.00927 0.00000 -0.02679 -0.02694 1.89115 A45 1.90295 -0.00523 0.00000 -0.01840 -0.01853 1.88442 A46 1.94785 -0.00525 0.00000 -0.01211 -0.01226 1.93559 A47 2.12454 0.00518 0.00000 0.01571 0.01568 2.14022 A48 1.97077 -0.00056 0.00000 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D173 -1.07555 0.00637 0.00000 0.01840 0.01838 -1.05717 D174 0.97643 -0.00370 0.00000 -0.00838 -0.00843 0.96799 D175 3.02500 0.00152 0.00000 0.00512 0.00508 3.03008 D176 3.10228 0.00783 0.00000 0.02519 0.02518 3.12746 D177 -1.12893 -0.00225 0.00000 -0.00159 -0.00163 -1.13055 D178 0.91964 0.00297 0.00000 0.01191 0.01189 0.93153 D179 1.08022 0.00174 0.00000 0.00654 0.00653 1.08675 D180 3.13219 -0.00834 0.00000 -0.02024 -0.02028 3.11192 D181 -1.10242 -0.00312 0.00000 -0.00674 -0.00676 -1.10919 D182 -0.75721 0.00012 0.00000 0.00159 0.00161 -0.75560 D183 -2.89962 0.00219 0.00000 0.00605 0.00612 -2.89350 D184 1.35371 -0.00141 0.00000 -0.00344 -0.00354 1.35018 D185 -0.15271 -0.00451 0.00000 -0.02188 -0.02211 -0.17483 D186 2.96749 -0.00339 0.00000 -0.01375 -0.01351 2.95398 D187 -1.19771 0.00129 0.00000 0.00730 0.00731 -1.19040 D188 0.95695 0.00223 0.00000 0.00994 0.00987 0.96682 D189 3.02545 0.00230 0.00000 0.01006 0.01012 3.03557 Item Value Threshold Converged? Maximum Force 0.058912 0.000450 NO RMS Force 0.009412 0.000300 NO Maximum Displacement 0.694140 0.001800 NO RMS Displacement 0.129386 0.001200 NO Predicted change in Energy=-5.510159D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:34:38 2014, MaxMem= 1048576000 cpu: 2.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.556911 0.101489 1.705827 2 6 0 -3.170883 -1.456417 -0.070599 3 6 0 -4.411578 -0.832591 -0.758182 4 6 0 -4.491083 0.688980 -0.515766 5 6 0 -4.218606 0.975857 0.932565 6 1 0 -5.312082 -1.319637 -0.321541 7 1 0 -3.762912 1.213347 -1.167877 8 1 0 -4.578556 1.924389 1.339518 9 1 0 -3.204423 -2.559243 -0.102455 10 8 0 -3.075138 -1.122540 1.313527 11 8 0 -1.923839 -0.933187 -0.501890 12 8 0 -4.324359 -1.160745 -2.124661 13 1 0 -5.006335 -0.665713 -2.584770 14 8 0 -5.720360 1.226835 -0.957392 15 1 0 -6.424301 0.889486 -0.397729 16 6 0 -3.188768 0.408778 3.127394 17 8 0 -3.812768 -0.176700 4.174957 18 8 0 -2.325754 1.222513 3.403158 19 6 0 -4.823514 -1.155474 3.950835 20 1 0 -5.626047 -0.771553 3.311726 21 1 0 -4.404639 -2.067524 3.513489 22 1 0 -5.214210 -1.368154 4.948446 23 6 0 -0.385716 -0.239562 -2.146503 24 6 0 0.994493 -1.050898 -0.346738 25 6 0 1.005723 -2.409056 -1.080542 26 6 0 -0.456869 -2.686411 -1.566338 27 6 0 -1.316268 -1.391228 -1.707176 28 1 0 0.066636 -0.513879 -3.123163 29 1 0 1.330525 -3.190579 -0.363967 30 1 0 -0.409375 -3.141768 -2.578038 31 1 0 -2.086425 -1.551587 -2.484749 32 1 0 0.271621 -1.121855 0.495233 33 8 0 0.685701 0.010301 -1.246132 34 8 0 2.102922 -0.563627 0.356582 35 8 0 1.816866 -2.420788 -2.233670 36 1 0 2.734598 -2.474064 -1.938044 37 8 0 -1.132236 -3.557851 -0.680976 38 1 0 -0.761609 -4.433075 -0.803059 39 6 0 -1.156226 1.058418 -2.346910 40 8 0 -0.912752 2.071150 -1.422714 41 8 0 -1.955721 1.263316 -3.226624 42 6 0 -1.143620 3.410761 -1.915253 43 1 0 -0.791870 3.519287 -2.945197 44 1 0 -2.208363 3.655702 -1.855685 45 1 0 -0.556024 4.069667 -1.266850 46 6 0 3.646529 1.233310 0.383591 47 6 0 5.027914 0.216258 2.079305 48 6 0 4.809397 -1.190596 1.480337 49 6 0 4.500122 -1.087382 -0.025254 50 6 0 3.305856 -0.134558 -0.273120 51 1 0 4.498025 1.694793 -0.162921 52 1 0 3.970539 -1.685358 2.003684 53 1 0 5.379930 -0.675306 -0.566289 54 1 0 3.171682 0.017360 -1.362660 55 1 0 4.987567 0.196824 3.184265 56 8 0 3.987923 1.120817 1.758023 57 8 0 6.238099 0.718821 1.571804 58 1 0 6.572985 1.379810 2.178908 59 8 0 5.896550 -2.050509 1.726011 60 1 0 6.698458 -1.620304 1.415534 61 8 0 4.208259 -2.357174 -0.576492 62 1 0 4.846512 -2.982503 -0.223107 63 6 0 2.455839 2.195727 0.351125 64 8 0 1.989814 2.734377 -0.828095 65 8 0 1.835602 2.578340 1.322171 66 6 0 2.697666 2.605526 -2.056471 67 1 0 3.631566 3.178394 -2.036210 68 1 0 2.910381 1.562673 -2.315445 69 1 0 2.024773 3.033254 -2.803558 70 19 0 -0.729454 1.783589 0.840230 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1340482 0.0600905 0.0585985 Leave Link 202 at Thu Oct 23 01:34:38 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 6023.6521169895 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= 70 NActive= 70 NUniq= 70 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 01:34:38 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= 668 RedAO= T EigKep= 1.02D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 648 650 650 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 01:34:40 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 01:34:40 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.011838 -0.029700 -0.002288 Rot= 0.999999 0.001392 -0.000309 0.000911 Ang= 0.19 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= -2771.76986673544 Leave Link 401 at Thu Oct 23 01:34:52 2014, MaxMem= 1048576000 cpu: 97.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 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= -2771.87767092001 DIIS: error= 4.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.87767092001 IErMin= 1 ErrMin= 4.03D-03 ErrMax= 4.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-02 BMatP= 4.34D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.03D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 GapD= 0.914 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.63D-04 MaxDP=2.89D-02 OVMax= 3.97D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.63D-04 CP: 9.99D-01 E= -2771.95150206988 Delta-E= -0.073831149864 Rises=F Damp=F DIIS: error= 9.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.95150206988 IErMin= 2 ErrMin= 9.37D-04 ErrMax= 9.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-03 BMatP= 4.34D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.37D-03 Coeff-Com: 0.152D-01 0.985D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.150D-01 0.985D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.89D-04 MaxDP=1.59D-02 DE=-7.38D-02 OVMax= 2.25D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.89D-04 CP: 9.99D-01 1.00D+00 E= -2771.94744132047 Delta-E= 0.004060749405 Rises=F Damp=F DIIS: error= 2.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.95150206988 IErMin= 2 ErrMin= 9.37D-04 ErrMax= 2.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-03 BMatP= 2.63D-03 IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01 Coeff-Com: -0.437D-01 0.676D+00 0.368D+00 Coeff-En: 0.000D+00 0.706D+00 0.294D+00 Coeff: -0.791D-02 0.701D+00 0.307D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=1.04D-02 DE= 4.06D-03 OVMax= 1.65D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.07D-05 CP: 9.99D-01 1.04D+00 4.70D-01 E= -2771.95388549204 Delta-E= -0.006444171564 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.95388549204 IErMin= 4 ErrMin= 2.11D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 2.63D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.236D-01 0.290D+00 0.110D+00 0.623D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.236D-01 0.289D+00 0.110D+00 0.624D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.32D-05 MaxDP=1.94D-03 DE=-6.44D-03 OVMax= 1.82D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.68D-05 CP: 9.99D-01 1.05D+00 4.13D-01 6.94D-01 E= -2771.95396882467 Delta-E= -0.000083332634 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.95396882467 IErMin= 5 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-05 BMatP= 1.36D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.707D-02 0.708D-01 0.766D-02 0.398D+00 0.531D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.178D+00 0.822D+00 Coeff: -0.706D-02 0.707D-01 0.765D-02 0.397D+00 0.531D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=8.38D-06 MaxDP=6.75D-04 DE=-8.33D-05 OVMax= 9.50D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.66D-06 CP: 9.99D-01 1.05D+00 4.16D-01 8.13D-01 6.51D-01 E= -2771.95399618247 Delta-E= -0.000027357799 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.95399618247 IErMin= 6 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 3.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02 0.149D-01-0.382D-02 0.160D+00 0.270D+00 0.561D+00 Coeff: -0.195D-02 0.149D-01-0.382D-02 0.160D+00 0.270D+00 0.561D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=2.51D-04 DE=-2.74D-05 OVMax= 5.63D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 9.99D-01 1.05D+00 4.16D-01 8.28D-01 6.81D-01 CP: 6.64D-01 E= -2771.95399721454 Delta-E= -0.000001032076 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.95399721454 IErMin= 7 ErrMin= 1.55D-05 ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-07 BMatP= 1.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.556D-04-0.422D-02-0.426D-02 0.323D-01 0.842D-01 0.378D+00 Coeff-Com: 0.514D+00 Coeff: 0.556D-04-0.422D-02-0.426D-02 0.323D-01 0.842D-01 0.378D+00 Coeff: 0.514D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=1.18D-04 DE=-1.03D-06 OVMax= 2.63D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.04D-07 CP: 9.99D-01 1.05D+00 4.17D-01 8.31D-01 6.88D-01 CP: 7.40D-01 5.60D-01 E= -2771.95399763242 Delta-E= -0.000000417878 Rises=F Damp=F DIIS: error= 3.99D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.95399763242 IErMin= 8 ErrMin= 3.99D-06 ErrMax= 3.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-08 BMatP= 5.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.393D-02-0.198D-02 0.235D-02 0.211D-01 0.152D+00 Coeff-Com: 0.280D+00 0.551D+00 Coeff: 0.219D-03-0.393D-02-0.198D-02 0.235D-02 0.211D-01 0.152D+00 Coeff: 0.280D+00 0.551D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=1.96D-05 DE=-4.18D-07 OVMax= 4.27D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.96D-07 CP: 9.99D-01 1.05D+00 4.17D-01 8.31D-01 6.92D-01 CP: 7.52D-01 6.07D-01 6.45D-01 E= -2771.95399765776 Delta-E= -0.000000025340 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.95399765776 IErMin= 9 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 3.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.163D-02-0.589D-03-0.194D-02 0.291D-02 0.407D-01 Coeff-Com: 0.944D-01 0.298D+00 0.568D+00 Coeff: 0.109D-03-0.163D-02-0.589D-03-0.194D-02 0.291D-02 0.407D-01 Coeff: 0.944D-01 0.298D+00 0.568D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=9.66D-08 MaxDP=9.79D-06 DE=-2.53D-08 OVMax= 1.57D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.84D-08 CP: 9.99D-01 1.05D+00 4.17D-01 8.31D-01 6.92D-01 CP: 7.54D-01 6.15D-01 6.89D-01 7.67D-01 E= -2771.95399765997 Delta-E= -0.000000002206 Rises=F Damp=F DIIS: error= 7.25D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.95399765997 IErMin=10 ErrMin= 7.25D-07 ErrMax= 7.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-10 BMatP= 3.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-04-0.384D-03-0.424D-04-0.155D-02-0.142D-02 0.993D-03 Coeff-Com: 0.138D-01 0.998D-01 0.358D+00 0.530D+00 Coeff: 0.322D-04-0.384D-03-0.424D-04-0.155D-02-0.142D-02 0.993D-03 Coeff: 0.138D-01 0.998D-01 0.358D+00 0.530D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=4.43D-08 MaxDP=4.87D-06 DE=-2.21D-09 OVMax= 9.10D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.06D-08 CP: 9.99D-01 1.05D+00 4.17D-01 8.31D-01 6.92D-01 CP: 7.55D-01 6.17D-01 7.06D-01 8.25D-01 6.57D-01 E= -2771.95399766068 Delta-E= -0.000000000711 Rises=F Damp=F DIIS: error= 3.22D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.95399766068 IErMin=11 ErrMin= 3.22D-07 ErrMax= 3.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 7.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.417D-05 0.266D-05 0.608D-04-0.645D-03-0.122D-02-0.515D-02 Coeff-Com: -0.505D-02 0.196D-01 0.142D+00 0.334D+00 0.517D+00 Coeff: 0.417D-05 0.266D-05 0.608D-04-0.645D-03-0.122D-02-0.515D-02 Coeff: -0.505D-02 0.196D-01 0.142D+00 0.334D+00 0.517D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=1.39D-06 DE=-7.11D-10 OVMax= 3.35D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 9.99D-01 1.05D+00 4.17D-01 8.31D-01 6.92D-01 CP: 7.54D-01 6.17D-01 7.09D-01 8.41D-01 7.19D-01 CP: 6.48D-01 E= -2771.95399766056 Delta-E= 0.000000000118 Rises=F Damp=F DIIS: error= 7.52D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2771.95399766068 IErMin=12 ErrMin= 7.52D-08 ErrMax= 7.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-12 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-05 0.431D-04 0.374D-04-0.182D-03-0.507D-03-0.295D-02 Coeff-Com: -0.448D-02-0.938D-03 0.366D-01 0.124D+00 0.287D+00 0.561D+00 Coeff: -0.108D-05 0.431D-04 0.374D-04-0.182D-03-0.507D-03-0.295D-02 Coeff: -0.448D-02-0.938D-03 0.366D-01 0.124D+00 0.287D+00 0.561D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=4.94D-09 MaxDP=3.70D-07 DE= 1.18D-10 OVMax= 6.90D-07 SCF Done: E(RB3LYP) = -2771.95399766 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0072 KE= 2.752262240878D+03 PE=-1.852703966868D+04 EE= 6.979171313153D+03 Leave Link 502 at Thu Oct 23 01:38:27 2014, MaxMem= 1048576000 cpu: 1709.7 (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 01:38:27 2014, MaxMem= 1048576000 cpu: 3.5 (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 01:38:27 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 01:39:23 2014, MaxMem= 1048576000 cpu: 444.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.38078137D-01 1.45357810D-02-5.20803430D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003826788 -0.003982072 -0.001001478 2 6 0.005017119 -0.002214368 0.009947616 3 6 0.004874099 -0.001245150 0.001709087 4 6 0.005482969 0.000960239 -0.003467572 5 6 0.000753556 0.003433225 0.001317369 6 1 0.005164146 0.004687224 0.002794299 7 1 -0.001533200 -0.008188118 0.005031866 8 1 0.003573395 -0.003856459 -0.000243975 9 1 0.003510593 0.009203640 -0.004110383 10 8 -0.019301719 -0.000476754 0.010483267 11 8 -0.000118753 0.000175557 -0.010629016 12 8 0.008684247 -0.006350094 0.002811558 13 1 -0.008353310 0.006704657 -0.006116605 14 8 0.000287429 0.003021917 -0.009775184 15 1 -0.008851662 -0.003601236 0.006897091 16 6 0.002532038 0.004211368 0.031682286 17 8 0.007173605 0.004180198 -0.019319404 18 8 0.003757826 0.002245374 -0.015802560 19 6 -0.007619363 -0.008083981 0.002977681 20 1 0.000436144 0.000675658 0.000596091 21 1 0.000250119 0.000873873 0.000544988 22 1 -0.001623258 -0.001448622 -0.002597780 23 6 0.006767235 -0.001257520 -0.010579589 24 6 0.001800298 0.005731747 0.013820747 25 6 0.002684149 0.000025478 -0.000024617 26 6 -0.000598670 -0.001716417 0.000851511 27 6 0.000190298 -0.001627692 -0.015568717 28 1 -0.007708521 0.002506890 0.004276329 29 1 -0.005459330 0.004455983 -0.002888726 30 1 0.005198946 0.005884829 0.006285446 31 1 0.005897351 0.003244838 0.006720578 32 1 -0.001413469 -0.002154285 -0.012546159 33 8 -0.013484639 -0.004169005 0.005395340 34 8 0.011595772 -0.015372818 0.006598948 35 8 -0.004744924 0.004852403 -0.003510628 36 1 0.011327700 -0.001332924 0.003765535 37 8 -0.008763359 0.010412448 0.003738822 38 1 0.003343714 -0.011289100 0.000019743 39 6 -0.018011388 0.024321448 -0.001947233 40 8 0.010180981 -0.012409824 -0.039111797 41 8 0.006362657 -0.012252044 -0.005453812 42 6 -0.004133165 0.005679749 0.002094635 43 1 -0.002203739 -0.002312445 0.001108585 44 1 0.001255017 0.000779908 -0.002085061 45 1 -0.001718347 -0.001976362 -0.000328384 46 6 0.011041826 0.006521881 -0.002048023 47 6 -0.004722809 0.006756636 0.001942724 48 6 -0.007185982 0.001091790 0.004222760 49 6 -0.000775888 0.004303764 -0.000530074 50 6 0.003682030 0.006370858 -0.007459232 51 1 -0.005866214 -0.003233828 0.001138982 52 1 0.001218133 0.008325959 -0.006643028 53 1 -0.004761756 0.002056753 0.006577151 54 1 -0.001248576 -0.006617086 0.010408513 55 1 0.005644119 -0.002947927 -0.007319681 56 8 -0.014722128 -0.005263472 -0.002564150 57 8 0.004872580 -0.016970669 -0.004951899 58 1 0.004234949 0.009267826 0.006264273 59 8 -0.002745338 -0.009397379 -0.000025716 60 1 0.009649666 0.007714321 -0.002058356 61 8 -0.014405884 0.003447671 -0.006933530 62 1 0.008166017 -0.007285596 0.005565415 63 6 -0.019235545 0.025182039 -0.007268705 64 8 0.015056257 -0.013362789 0.011569866 65 8 0.005838457 -0.014349569 0.005220324 66 6 0.002473653 -0.000147661 -0.008874551 67 1 -0.000600478 0.000453181 0.000044079 68 1 -0.002301626 0.004087394 -0.000974729 69 1 0.003192912 -0.000655830 -0.001467550 70 19 0.004867828 -0.006299632 0.041804397 ------------------------------------------------------------------- Cartesian Forces: Max 0.041804397 RMS 0.008447159 Leave Link 716 at Thu Oct 23 01:39:23 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 0.026540598 RMS 0.005414554 Search for a local minimum. Step number 2 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54146D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.73D-02 DEPred=-5.51D-02 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 5.0454D-01 1.1924D+00 Trust test= 8.58D-01 RLast= 3.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00300 0.00358 0.00497 0.00519 Eigenvalues --- 0.00525 0.00688 0.00710 0.00715 0.00920 Eigenvalues --- 0.00952 0.01059 0.01077 0.01195 0.01242 Eigenvalues --- 0.01332 0.01357 0.01447 0.01511 0.01544 Eigenvalues --- 0.01547 0.01573 0.01589 0.01598 0.01613 Eigenvalues --- 0.01632 0.01642 0.01668 0.01705 0.01768 Eigenvalues --- 0.01819 0.02084 0.02314 0.02318 0.02490 Eigenvalues --- 0.02839 0.02906 0.03234 0.03249 0.03914 Eigenvalues --- 0.03945 0.04053 0.04314 0.04425 0.04558 Eigenvalues --- 0.04668 0.04682 0.04714 0.04768 0.04795 Eigenvalues --- 0.04864 0.04888 0.04935 0.05138 0.05210 Eigenvalues --- 0.05291 0.05599 0.05663 0.05712 0.05901 Eigenvalues --- 0.06241 0.06314 0.06526 0.06699 0.06720 Eigenvalues --- 0.06767 0.06866 0.07037 0.07178 0.07213 Eigenvalues --- 0.07277 0.07638 0.07847 0.08358 0.09278 Eigenvalues --- 0.09555 0.09788 0.09991 0.10072 0.10388 Eigenvalues --- 0.10528 0.10834 0.10862 0.11001 0.11197 Eigenvalues --- 0.12086 0.12958 0.13612 0.14665 0.14997 Eigenvalues --- 0.15133 0.15547 0.15652 0.15958 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 0.16053 0.16466 0.16719 0.17256 Eigenvalues --- 0.17591 0.17993 0.18436 0.18785 0.19431 Eigenvalues --- 0.19573 0.19720 0.19885 0.20133 0.20452 Eigenvalues --- 0.20756 0.21744 0.23734 0.24021 0.24264 Eigenvalues --- 0.24582 0.24976 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25337 0.25424 Eigenvalues --- 0.26257 0.26365 0.26480 0.26640 0.26761 Eigenvalues --- 0.26824 0.26930 0.28734 0.29326 0.30734 Eigenvalues --- 0.31272 0.31397 0.31504 0.31532 0.31546 Eigenvalues --- 0.31569 0.31585 0.31684 0.31701 0.31776 Eigenvalues --- 0.31818 0.31977 0.32060 0.32097 0.33492 Eigenvalues --- 0.33824 0.33969 0.34025 0.34121 0.34183 Eigenvalues --- 0.34202 0.34224 0.34401 0.34411 0.36024 Eigenvalues --- 0.38066 0.39980 0.40258 0.41123 0.41441 Eigenvalues --- 0.41561 0.42182 0.42650 0.43257 0.43785 Eigenvalues --- 0.43863 0.44067 0.44340 0.44456 0.44631 Eigenvalues --- 0.44821 0.45253 0.45615 0.46140 0.46892 Eigenvalues --- 0.47677 0.53314 0.54335 0.55072 0.56764 Eigenvalues --- 0.57617 0.57735 0.57819 0.58041 0.58176 Eigenvalues --- 0.61171 0.97780 0.98997 1.00929 RFO step: Lambda=-6.42873291D-02 EMin= 2.97145864D-03 Quartic linear search produced a step of 0.56125. Iteration 1 RMS(Cart)= 0.36551319 RMS(Int)= 0.01685651 Iteration 2 RMS(Cart)= 0.08772142 RMS(Int)= 0.00111438 Iteration 3 RMS(Cart)= 0.00263612 RMS(Int)= 0.00079069 Iteration 4 RMS(Cart)= 0.00000295 RMS(Int)= 0.00079069 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079069 ITry= 1 IFail=0 DXMaxC= 1.58D+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 2.53554 -0.00238 -0.00195 -0.00567 -0.00755 2.52799 R2 2.59399 -0.00386 -0.00570 -0.01098 -0.01673 2.57726 R3 2.83510 -0.00005 -0.00597 -0.00045 -0.00642 2.82868 R4 2.92831 -0.00616 -0.00952 -0.02608 -0.03566 2.89266 R5 2.08587 -0.00918 -0.01162 -0.03348 -0.04510 2.04077 R6 2.69672 0.00621 0.01446 0.01962 0.03396 2.73067 R7 2.68241 0.00375 0.00977 0.01207 0.02184 2.70426 R8 2.91549 -0.00831 -0.01317 -0.03276 -0.04589 2.86960 R9 2.10327 -0.00513 -0.00731 -0.01895 -0.02626 2.07701 R10 2.66080 0.00314 0.00219 0.00891 0.01110 2.67190 R11 2.83724 0.00064 0.00071 0.00267 0.00350 2.84074 R12 2.09618 -0.00784 -0.00972 -0.02879 -0.03851 2.05768 R13 2.66943 0.00813 0.00855 0.02353 0.03208 2.70151 R14 2.06568 -0.00461 -0.00577 -0.01625 -0.02202 2.04366 R15 2.69354 0.00337 0.00375 0.01020 0.01395 2.70749 R16 1.81438 0.01232 0.01155 0.02970 0.04125 1.85563 R17 1.81508 0.01177 0.01130 0.02850 0.03980 1.85488 R18 2.55606 -0.01150 -0.00008 -0.02610 -0.02619 2.52987 R19 2.30128 0.00059 0.00299 0.00201 0.00499 2.30628 R20 2.69234 0.01130 0.01437 0.03370 0.04808 2.74041 R21 2.07002 -0.00043 0.00008 -0.00147 -0.00139 2.06863 R22 2.06885 -0.00085 -0.00037 -0.00292 -0.00329 2.06556 R23 2.06413 -0.00151 -0.00135 -0.00521 -0.00656 2.05757 R24 2.91855 -0.00738 -0.01395 -0.02922 -0.04331 2.87525 R25 2.09899 -0.00752 -0.01026 -0.02777 -0.03803 2.06096 R26 2.68649 0.00647 -0.00143 0.02213 0.02069 2.70719 R27 2.87748 -0.00157 -0.01381 -0.00611 -0.01992 2.85756 R28 2.91728 -0.00830 -0.00965 -0.03186 -0.04192 2.87536 R29 2.10133 -0.00844 -0.01093 -0.03129 -0.04221 2.05912 R30 2.69271 0.00561 0.00555 0.02042 0.02592 2.71863 R31 2.64609 0.00312 0.00611 0.00939 0.01550 2.66159 R32 2.95916 -0.00324 -0.00154 -0.01984 -0.02117 2.93798 R33 2.09560 -0.00661 -0.00919 -0.02427 -0.03346 2.06214 R34 2.66431 0.00355 0.00300 0.01019 0.01319 2.67750 R35 2.94936 -0.00402 -0.00438 -0.02310 -0.02708 2.92228 R36 2.09848 -0.00792 -0.01088 -0.02927 -0.04015 2.05833 R37 2.67207 0.00549 0.00662 0.01616 0.02278 2.69485 R38 2.09024 -0.00930 -0.01194 -0.03411 -0.04605 2.04420 R39 2.69090 0.00141 -0.00376 0.00347 -0.00029 2.69061 R40 1.82480 0.01199 0.01118 0.02935 0.04052 1.86532 R41 1.81087 0.01160 0.01080 0.02786 0.03866 1.84953 R42 2.63144 -0.01640 -0.00908 -0.04574 -0.05495 2.57649 R43 2.27951 -0.00232 -0.00178 -0.00373 -0.00551 2.27399 R44 6.22918 0.01238 0.04161 0.12179 0.16380 6.39298 R45 2.73224 -0.00128 -0.00046 -0.00568 -0.00543 2.72681 R46 4.32463 0.02347 0.04869 0.17340 0.22231 4.54694 R47 2.06689 -0.00198 -0.00328 -0.00701 -0.01030 2.05659 R48 2.06769 -0.00116 -0.00197 -0.00410 -0.00608 2.06162 R49 2.06996 -0.00231 -0.00213 -0.00805 -0.01017 2.05979 R50 6.09767 0.00621 0.01907 0.07698 0.09520 6.19287 R51 2.93875 0.00081 -0.00894 0.00360 -0.00540 2.93334 R52 2.10150 -0.00639 -0.00866 -0.02360 -0.03226 2.06923 R53 2.68465 -0.00227 -0.00487 -0.00885 -0.01375 2.67091 R54 2.89384 -0.00264 0.00050 -0.01019 -0.00969 2.88415 R55 2.91885 -0.00772 -0.01172 -0.03086 -0.04253 2.87632 R56 2.08979 -0.00747 -0.00953 -0.02725 -0.03678 2.05301 R57 2.67450 0.00670 0.00969 0.02165 0.03118 2.70568 R58 2.65550 0.00462 0.00660 0.01354 0.02014 2.67564 R59 2.91110 -0.00939 -0.01228 -0.03546 -0.04771 2.86339 R60 2.08929 -0.00780 -0.01060 -0.02851 -0.03911 2.05018 R61 2.66023 0.00600 0.00604 0.01719 0.02323 2.68346 R62 2.92486 -0.01226 -0.00874 -0.05315 -0.06173 2.86313 R63 2.10141 -0.00620 -0.00860 -0.02291 -0.03151 2.06990 R64 2.67342 0.00526 0.00401 0.01520 0.01920 2.69263 R65 2.09426 -0.01099 -0.01641 -0.04091 -0.05732 2.03694 R66 1.81022 0.01184 0.01086 0.02837 0.03923 1.84946 R67 1.81702 0.01217 0.01171 0.02951 0.04122 1.85824 R68 1.81580 0.01221 0.01189 0.02960 0.04149 1.85729 R69 2.60336 -0.01004 0.00725 -0.02249 -0.01523 2.58812 R70 2.29430 -0.00333 0.00151 -0.00375 -0.00224 2.29206 R71 2.69017 0.01077 0.01557 0.03229 0.04786 2.73803 R72 2.07074 -0.00028 0.00031 -0.00091 -0.00060 2.07014 R73 2.06997 -0.00411 -0.00646 -0.01465 -0.02111 2.04886 R74 2.06480 -0.00122 -0.00089 -0.00419 -0.00508 2.05972 A1 2.20120 0.00092 0.00183 0.00291 0.00392 2.20512 A2 2.13366 0.00017 -0.00290 0.00083 -0.00229 2.13137 A3 1.94692 -0.00127 0.00060 -0.00571 -0.00532 1.94160 A4 1.94452 -0.00070 -0.00667 -0.00469 -0.01185 1.93267 A5 1.97132 -0.00365 -0.01103 -0.01938 -0.03037 1.94096 A6 2.00445 -0.00413 -0.01264 -0.01972 -0.03259 1.97186 A7 1.83774 0.00244 0.00799 0.01621 0.02384 1.86159 A8 1.96732 -0.00079 -0.00537 -0.00491 -0.01252 1.95480 A9 1.72088 0.00814 0.03423 0.03936 0.07376 1.79464 A10 1.94827 0.00352 0.00850 0.01671 0.02479 1.97305 A11 1.87293 -0.00111 -0.00183 -0.00911 -0.01069 1.86223 A12 1.86210 -0.00112 -0.00475 -0.00133 -0.00577 1.85633 A13 1.90523 -0.00191 -0.00631 -0.01037 -0.01641 1.88882 A14 1.96658 -0.00179 -0.00267 -0.01068 -0.01323 1.95335 A15 1.90590 0.00250 0.00721 0.01524 0.02227 1.92817 A16 1.90780 0.00038 -0.00124 0.00337 0.00195 1.90975 A17 1.91773 -0.00446 -0.01136 -0.03229 -0.04374 1.87399 A18 1.95113 -0.00072 0.00002 -0.00469 -0.00450 1.94664 A19 1.93654 0.00084 0.00331 0.00066 0.00339 1.93993 A20 1.96791 0.00106 0.00225 0.01125 0.01347 1.98138 A21 1.77979 0.00282 0.00716 0.02091 0.02779 1.80758 A22 2.11873 -0.00110 -0.00110 -0.00510 -0.00641 2.11232 A23 2.10983 -0.00158 -0.00286 -0.00932 -0.01207 2.09777 A24 2.05462 0.00268 0.00395 0.01441 0.01847 2.07309 A25 2.05136 -0.00081 -0.00167 -0.00496 -0.00737 2.04398 A26 2.10942 0.01354 0.01284 0.05846 0.07130 2.18072 A27 1.87645 0.00028 0.00279 0.00070 0.00350 1.87994 A28 1.89851 0.00074 0.00427 0.00299 0.00726 1.90577 A29 2.13174 -0.01003 -0.02451 -0.04197 -0.06660 2.06515 A30 2.12390 -0.01377 -0.02988 -0.05800 -0.08800 2.03590 A31 2.02728 0.02384 0.05450 0.10048 0.15485 2.18213 A32 2.09765 0.00193 0.00690 0.00792 0.01481 2.11246 A33 1.95062 -0.00184 -0.00227 -0.01097 -0.01330 1.93732 A34 1.94306 -0.00130 -0.00118 -0.00778 -0.00905 1.93402 A35 1.81712 0.00505 0.01535 0.02607 0.04141 1.85853 A36 1.91688 0.00059 -0.00168 0.00328 0.00148 1.91836 A37 1.91672 -0.00140 -0.00526 -0.00647 -0.01170 1.90501 A38 1.91718 -0.00096 -0.00435 -0.00338 -0.00779 1.90939 A39 1.88740 0.00262 -0.00097 0.01516 0.01431 1.90171 A40 1.98777 -0.00406 -0.01029 -0.01789 -0.02819 1.95958 A41 1.94786 -0.00716 0.00316 -0.04499 -0.04190 1.90596 A42 1.86854 0.00041 0.01862 0.00323 0.02177 1.89031 A43 1.87640 0.00057 0.00680 -0.00543 0.00102 1.87743 A44 1.89115 0.00808 -0.01512 0.05176 0.03570 1.92684 A45 1.88442 -0.00078 -0.01040 -0.00788 -0.01719 1.86723 A46 1.93559 0.00052 -0.00688 0.00032 -0.00606 1.92953 A47 2.14022 -0.02654 0.00880 -0.15079 -0.14027 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0.25827 0.00112 -0.02671 0.12572 0.09901 0.35728 D118 2.68248 0.00796 0.01946 0.07284 0.09357 2.77605 D119 -0.46951 0.00738 0.01634 0.05916 0.07704 -0.39248 D120 2.65664 0.00199 0.00490 0.02336 0.02939 2.68602 D121 -0.99960 -0.00723 -0.00671 -0.05234 -0.06384 -1.06343 D122 -0.69810 -0.00016 0.00109 -0.02392 -0.02215 -0.72025 D123 1.43456 -0.00350 -0.00596 -0.04098 -0.04674 1.38782 D124 -2.75923 -0.00103 -0.00060 -0.02156 -0.02163 -2.78087 D125 -0.88191 0.00077 0.00085 0.01828 0.01884 -0.86306 D126 1.74466 0.00185 0.00268 0.01070 0.01351 1.75817 D127 -2.64095 0.00168 0.00195 0.01587 0.01765 -2.62330 D128 -3.00335 -0.00573 0.00215 -0.06134 -0.05974 -3.06310 D129 1.16469 0.00073 0.00132 -0.01588 -0.01489 1.14981 D130 -0.90700 0.00028 -0.00543 -0.00376 -0.00906 -0.91606 D131 1.16330 -0.00581 -0.00042 -0.05735 -0.05800 1.10529 D132 -0.95184 0.00065 -0.00124 -0.01189 -0.01315 -0.96499 D133 -3.02353 0.00020 -0.00800 0.00024 -0.00732 -3.03085 D134 -0.89971 -0.00622 0.00496 -0.06759 -0.06306 -0.96277 D135 -3.01485 0.00024 0.00413 -0.02213 -0.01820 -3.03305 D136 1.19665 -0.00021 -0.00262 -0.01001 -0.01238 1.18427 D137 0.94784 0.00030 0.00733 0.01420 0.02092 0.96876 D138 -1.16924 -0.00068 -0.00004 0.00873 0.00821 -1.16103 D139 3.08109 0.00116 -0.00755 0.02624 0.01812 3.09921 D140 -1.19622 -0.00668 -0.01705 -0.07504 -0.09212 -1.28834 D141 1.95982 -0.00701 -0.02349 -0.06515 -0.08873 1.87109 D142 0.90810 -0.00408 -0.01147 -0.05849 -0.07002 0.83808 D143 -2.21906 -0.00441 -0.01791 -0.04859 -0.06662 -2.28568 D144 2.94108 -0.00337 -0.00655 -0.06051 -0.06689 2.87419 D145 -0.18607 -0.00369 -0.01300 -0.05061 -0.06349 -0.24957 D146 2.88142 0.00104 0.00347 0.01423 0.01728 2.89871 D147 0.77061 0.00376 0.01060 0.03471 0.04496 0.81556 D148 -1.21990 0.00005 0.00048 0.00296 0.00305 -1.21686 D149 0.88447 0.00092 0.00519 0.00747 0.01280 0.89728 D150 -1.22634 0.00364 0.01231 0.02796 0.04048 -1.18586 D151 3.06633 -0.00007 0.00219 -0.00379 -0.00143 3.06490 D152 -1.21546 -0.00517 -0.01549 -0.02918 -0.04449 -1.25995 D153 2.95691 -0.00245 -0.00836 -0.00869 -0.01682 2.94010 D154 0.96640 -0.00615 -0.01848 -0.04044 -0.05873 0.90768 D155 -0.90103 -0.00267 -0.01011 -0.02018 -0.03044 -0.93147 D156 -2.99380 -0.00173 -0.00357 -0.01535 -0.01768 -3.01148 D157 1.18999 -0.00624 -0.01450 -0.03621 -0.05225 1.13775 D158 -2.72751 0.00039 0.00482 0.00190 0.00518 -2.72234 D159 -0.56211 -0.00557 -0.01587 -0.03929 -0.05468 -0.61679 D160 1.41068 0.00287 0.00551 0.00979 0.01637 1.42704 D161 -0.94860 -0.00240 0.00227 -0.01368 -0.01119 -0.95979 D162 1.12638 -0.00185 -0.00180 -0.01357 -0.01527 1.11111 D163 -3.07310 0.00134 -0.00049 0.01772 0.01731 -3.05579 D164 1.15655 -0.00323 -0.00225 -0.02428 -0.02644 1.13011 D165 -3.05165 -0.00268 -0.00632 -0.02416 -0.03052 -3.08217 D166 -0.96795 0.00051 -0.00501 0.00712 0.00206 -0.96589 D167 -3.13838 -0.00054 0.00558 -0.00199 0.00374 -3.13464 D168 -1.06340 0.00001 0.00151 -0.00188 -0.00034 -1.06374 D169 1.02030 0.00319 0.00283 0.02941 0.03224 1.05254 D170 -0.93775 0.00175 0.00357 0.02260 0.02617 -0.91159 D171 1.23220 0.00221 0.00552 0.01851 0.02409 1.25629 D172 -2.99212 0.00046 0.00207 0.01079 0.01281 -2.97932 D173 -1.05717 -0.00368 0.01031 -0.03015 -0.01915 -1.07632 D174 0.96799 0.00074 -0.00473 0.01404 0.00916 0.97716 D175 3.03008 0.00357 0.00285 0.04680 0.04864 3.07872 D176 3.12746 -0.00263 0.01413 -0.02671 -0.01174 3.11572 D177 -1.13055 0.00179 -0.00091 0.01747 0.01657 -1.11399 D178 0.93153 0.00463 0.00667 0.05024 0.05604 0.98757 D179 1.08675 -0.00452 0.00367 -0.04326 -0.03874 1.04801 D180 3.11192 -0.00010 -0.01138 0.00093 -0.01043 3.10148 D181 -1.10919 0.00273 -0.00380 0.03369 0.02904 -1.08014 D182 -0.75560 0.00036 0.00090 -0.00379 -0.00281 -0.75841 D183 -2.89350 0.00046 0.00344 0.00965 0.01294 -2.88056 D184 1.35018 0.00033 -0.00199 0.00891 0.00699 1.35717 D185 -0.17483 -0.00261 -0.01241 -0.01708 -0.02940 -0.20423 D186 2.95398 -0.00254 -0.00758 -0.02676 -0.03444 2.91954 D187 -1.19040 0.00097 0.00410 0.01005 0.01415 -1.17625 D188 0.96682 0.00160 0.00554 0.01432 0.01970 0.98651 D189 3.03557 0.00155 0.00568 0.01371 0.01957 3.05514 Item Value Threshold Converged? Maximum Force 0.026541 0.000450 NO RMS Force 0.005415 0.000300 NO Maximum Displacement 1.575089 0.001800 NO RMS Displacement 0.436570 0.001200 NO Predicted change in Energy=-6.089985D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:39:23 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.731856 0.266764 1.539140 2 6 0 -3.078320 -1.510234 0.069619 3 6 0 -4.350069 -1.175529 -0.713806 4 6 0 -4.645377 0.313290 -0.759935 5 6 0 -4.451563 0.903947 0.608761 6 1 0 -5.180840 -1.674791 -0.195547 7 1 0 -3.960902 0.758322 -1.480415 8 1 0 -4.901836 1.861758 0.831021 9 1 0 -2.974574 -2.578185 0.191956 10 8 0 -3.118151 -0.942982 1.398037 11 8 0 -1.903304 -0.918450 -0.493387 12 8 0 -4.175772 -1.719366 -2.007251 13 1 0 -4.914329 -1.397530 -2.568672 14 8 0 -5.935607 0.575316 -1.317017 15 1 0 -6.625914 0.257364 -0.695854 16 6 0 -3.385202 0.901241 2.849825 17 8 0 -3.970566 0.430449 3.957957 18 8 0 -2.576672 1.814896 2.818840 19 6 0 -4.895611 -0.684792 3.898745 20 1 0 -5.710904 -0.481410 3.197146 21 1 0 -4.378074 -1.603807 3.611825 22 1 0 -5.306609 -0.798857 4.900542 23 6 0 -0.432910 -0.170983 -2.096450 24 6 0 0.979268 -0.799697 -0.196186 25 6 0 1.145690 -2.143290 -0.890627 26 6 0 -0.252087 -2.576096 -1.416012 27 6 0 -1.221845 -1.396421 -1.659540 28 1 0 0.068475 -0.390165 -3.039851 29 1 0 1.482028 -2.861091 -0.140672 30 1 0 -0.094034 -3.047051 -2.385354 31 1 0 -1.929197 -1.662536 -2.433492 32 1 0 0.231960 -0.935604 0.585079 33 8 0 0.560693 0.206088 -1.135795 34 8 0 2.122037 -0.351347 0.494323 35 8 0 2.048854 -2.085090 -1.980780 36 1 0 2.960587 -2.047192 -1.604421 37 8 0 -0.914534 -3.459621 -0.513692 38 1 0 -0.474459 -4.333302 -0.544159 39 6 0 -1.389085 0.974241 -2.343033 40 8 0 -1.315649 1.946013 -1.389525 41 8 0 -2.158986 1.016302 -3.266897 42 6 0 -1.810116 3.253978 -1.745726 43 1 0 -1.494986 3.483934 -2.761704 44 1 0 -2.898305 3.302312 -1.684865 45 1 0 -1.349083 3.956110 -1.051069 46 6 0 3.919289 1.251391 0.505377 47 6 0 5.258206 -0.206607 1.892646 48 6 0 4.716187 -1.438286 1.181368 49 6 0 4.283757 -1.100752 -0.231087 50 6 0 3.285409 0.038909 -0.227829 51 1 0 4.774313 1.636573 -0.059931 52 1 0 3.853836 -1.810509 1.724347 53 1 0 5.153182 -0.779905 -0.814984 54 1 0 3.059505 0.281586 -1.253473 55 1 0 5.338341 -0.381918 2.961813 56 8 0 4.348836 0.895759 1.804095 57 8 0 6.514504 0.042852 1.289132 58 1 0 7.078321 0.546309 1.910805 59 8 0 5.659030 -2.500132 1.182121 60 1 0 6.504019 -2.141069 0.829962 61 8 0 3.672884 -2.224922 -0.858264 62 1 0 4.222983 -3.009786 -0.640682 63 6 0 2.925057 2.394783 0.688475 64 8 0 2.597179 3.139496 -0.413178 65 8 0 2.454831 2.648050 1.777456 66 6 0 3.268441 3.113495 -1.696942 67 1 0 4.281386 3.522013 -1.612614 68 1 0 3.306326 2.125670 -2.142221 69 1 0 2.691549 3.759009 -2.359146 70 19 0 -1.138152 1.561840 0.979104 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1412764 0.0584142 0.0559919 Leave Link 202 at Thu Oct 23 01:39:23 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 6024.9679861471 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= 70 NActive= 70 NUniq= 70 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 01:39:23 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= 668 RedAO= T EigKep= 9.65D-04 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 643 644 650 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 01:39:25 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 01:39:25 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= -0.029429 -0.000156 -0.002875 Rot= 0.999989 0.003582 0.001882 0.002336 Ang= 0.54 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= -2771.71385437617 Leave Link 401 at Thu Oct 23 01:39:37 2014, MaxMem= 1048576000 cpu: 96.1 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2771.29675258000 DIIS: error= 1.03D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.29675258000 IErMin= 1 ErrMin= 1.03D-02 ErrMax= 1.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-01 BMatP= 3.35D-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=2.09D-03 MaxDP=1.01D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.08D-03 CP: 9.89D-01 E= -2771.05447799807 Delta-E= 0.242274581926 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.51D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2771.29675258000 IErMin= 1 ErrMin= 1.03D-02 ErrMax= 1.51D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D+00 BMatP= 3.35D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.775D+00 0.225D+00 Coeff: 0.775D+00 0.225D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=1.69D-03 MaxDP=8.30D-02 DE= 2.42D-01 OVMax= 1.43D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.45D-03 CP: 9.94D-01 4.21D-01 E= -2771.73818099527 Delta-E= -0.683702997198 Rises=F Damp=F DIIS: error= 6.79D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.73818099527 IErMin= 3 ErrMin= 6.79D-03 ErrMax= 6.79D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.78D-01 BMatP= 3.35D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.636D-01 0.258D+00 0.678D+00 Coeff: 0.636D-01 0.258D+00 0.678D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=7.02D-04 MaxDP=6.09D-02 DE=-6.84D-01 OVMax= 6.19D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.58D-04 CP: 9.90D-01 5.65D-01 6.98D-01 E= -2771.84318709666 Delta-E= -0.105006101388 Rises=F Damp=F DIIS: error= 3.97D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.84318709666 IErMin= 4 ErrMin= 3.97D-03 ErrMax= 3.97D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.22D-02 BMatP= 1.78D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.114D+00 0.394D+00 0.503D+00 Coeff: -0.104D-01 0.114D+00 0.394D+00 0.503D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=3.00D-04 MaxDP=3.22D-02 DE=-1.05D-01 OVMax= 5.25D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.52D-04 CP: 9.92D-01 5.70D-01 7.58D-01 4.70D-01 E= -2771.86679115947 Delta-E= -0.023604062813 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.86679115947 IErMin= 5 ErrMin= 1.39D-03 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.86D-03 BMatP= 3.22D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.318D-01 0.144D+00 0.302D+00 0.533D+00 Coeff: -0.109D-01 0.318D-01 0.144D+00 0.302D+00 0.533D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=9.60D-05 MaxDP=1.09D-02 DE=-2.36D-02 OVMax= 2.08D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 5.89D-05 CP: 9.91D-01 5.71D-01 7.59D-01 5.38D-01 5.45D-01 E= -2771.86933053756 Delta-E= -0.002539378091 Rises=F Damp=F DIIS: error= 5.34D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.86933053756 IErMin= 6 ErrMin= 5.34D-04 ErrMax= 5.34D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.93D-04 BMatP= 3.86D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-02 0.690D-02 0.445D-01 0.130D+00 0.338D+00 0.485D+00 Coeff: -0.427D-02 0.690D-02 0.445D-01 0.130D+00 0.338D+00 0.485D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=3.74D-05 MaxDP=3.35D-03 DE=-2.54D-03 OVMax= 7.01D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 9.91D-01 5.70D-01 7.59D-01 5.56D-01 6.06D-01 CP: 4.82D-01 E= -2771.86978543230 Delta-E= -0.000454894738 Rises=F Damp=F DIIS: error= 9.74D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.86978543230 IErMin= 7 ErrMin= 9.74D-05 ErrMax= 9.74D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.68D-05 BMatP= 5.93D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.680D-03 0.859D-02 0.377D-01 0.121D+00 0.243D+00 Coeff-Com: 0.591D+00 Coeff: -0.115D-02 0.680D-03 0.859D-02 0.377D-01 0.121D+00 0.243D+00 Coeff: 0.591D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=8.89D-06 MaxDP=6.86D-04 DE=-4.55D-04 OVMax= 1.27D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.80D-06 CP: 9.91D-01 5.70D-01 7.60D-01 5.55D-01 6.16D-01 CP: 5.34D-01 6.70D-01 E= -2771.86980207395 Delta-E= -0.000016641652 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.86980207395 IErMin= 8 ErrMin= 3.78D-05 ErrMax= 3.78D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.38D-06 BMatP= 2.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-03-0.194D-03 0.164D-02 0.134D-01 0.494D-01 0.117D+00 Coeff-Com: 0.375D+00 0.444D+00 Coeff: -0.376D-03-0.194D-03 0.164D-02 0.134D-01 0.494D-01 0.117D+00 Coeff: 0.375D+00 0.444D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=2.80D-04 DE=-1.66D-05 OVMax= 6.36D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.00D-06 CP: 9.91D-01 5.70D-01 7.60D-01 5.56D-01 6.17D-01 CP: 5.39D-01 7.10D-01 5.35D-01 E= -2771.86980612087 Delta-E= -0.000004046920 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.86980612087 IErMin= 9 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.34D-07 BMatP= 5.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.890D-04-0.181D-03 0.708D-04 0.373D-02 0.153D-01 0.415D-01 Coeff-Com: 0.150D+00 0.249D+00 0.540D+00 Coeff: -0.890D-04-0.181D-03 0.708D-04 0.373D-02 0.153D-01 0.415D-01 Coeff: 0.150D+00 0.249D+00 0.540D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=8.08D-05 DE=-4.05D-06 OVMax= 1.97D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 7.40D-07 CP: 9.91D-01 5.70D-01 7.60D-01 5.55D-01 6.18D-01 CP: 5.41D-01 7.17D-01 5.90D-01 6.89D-01 E= -2771.86980637791 Delta-E= -0.000000257038 Rises=F Damp=F DIIS: error= 4.54D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.86980637791 IErMin=10 ErrMin= 4.54D-06 ErrMax= 4.54D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.29D-08 BMatP= 3.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-05-0.636D-04-0.253D-03-0.803D-04 0.499D-03 0.496D-02 Coeff-Com: 0.245D-01 0.701D-01 0.319D+00 0.581D+00 Coeff: 0.159D-05-0.636D-04-0.253D-03-0.803D-04 0.499D-03 0.496D-02 Coeff: 0.245D-01 0.701D-01 0.319D+00 0.581D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=3.73D-07 MaxDP=2.55D-05 DE=-2.57D-07 OVMax= 5.42D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.71D-07 CP: 9.91D-01 5.70D-01 7.60D-01 5.56D-01 6.18D-01 CP: 5.42D-01 7.21D-01 5.99D-01 7.58D-01 7.53D-01 E= -2771.86980641873 Delta-E= -0.000000040818 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.86980641873 IErMin=11 ErrMin= 2.01D-06 ErrMax= 2.01D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.69D-09 BMatP= 5.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-04-0.136D-04-0.139D-03-0.485D-03-0.162D-02-0.235D-02 Coeff-Com: -0.529D-02 0.668D-02 0.110D+00 0.316D+00 0.578D+00 Coeff: 0.125D-04-0.136D-04-0.139D-03-0.485D-03-0.162D-02-0.235D-02 Coeff: -0.529D-02 0.668D-02 0.110D+00 0.316D+00 0.578D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=1.07D-05 DE=-4.08D-08 OVMax= 2.37D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 9.91D-01 5.70D-01 7.60D-01 5.56D-01 6.18D-01 CP: 5.42D-01 7.22D-01 6.02D-01 7.83D-01 7.98D-01 CP: 7.24D-01 E= -2771.86980642296 Delta-E= -0.000000004231 Rises=F Damp=F DIIS: error= 7.89D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.86980642296 IErMin=12 ErrMin= 7.89D-07 ErrMax= 7.89D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.93D-10 BMatP= 5.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D-05 0.116D-05-0.430D-04-0.251D-03-0.927D-03-0.187D-02 Coeff-Com: -0.579D-02-0.522D-02 0.188D-01 0.917D-01 0.306D+00 0.598D+00 Coeff: 0.570D-05 0.116D-05-0.430D-04-0.251D-03-0.927D-03-0.187D-02 Coeff: -0.579D-02-0.522D-02 0.188D-01 0.917D-01 0.306D+00 0.598D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=5.41D-08 MaxDP=4.69D-06 DE=-4.23D-09 OVMax= 9.90D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.61D-08 CP: 9.91D-01 5.70D-01 7.60D-01 5.56D-01 6.18D-01 CP: 5.42D-01 7.22D-01 6.03D-01 7.86D-01 8.22D-01 CP: 8.07D-01 7.69D-01 E= -2771.86980642388 Delta-E= -0.000000000922 Rises=F Damp=F DIIS: error= 3.50D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2771.86980642388 IErMin=13 ErrMin= 3.50D-07 ErrMax= 3.50D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D-10 BMatP= 6.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-05 0.268D-05-0.838D-05-0.100D-03-0.394D-03-0.931D-03 Coeff-Com: -0.314D-02-0.460D-02-0.354D-02 0.151D-01 0.121D+00 0.397D+00 Coeff-Com: 0.480D+00 Coeff: 0.220D-05 0.268D-05-0.838D-05-0.100D-03-0.394D-03-0.931D-03 Coeff: -0.314D-02-0.460D-02-0.354D-02 0.151D-01 0.121D+00 0.397D+00 Coeff: 0.480D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=1.84D-06 DE=-9.22D-10 OVMax= 4.39D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 9.91D-01 5.70D-01 7.60D-01 5.56D-01 6.18D-01 CP: 5.42D-01 7.22D-01 6.03D-01 7.89D-01 8.26D-01 CP: 8.21D-01 8.25D-01 5.70D-01 E= -2771.86980642399 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 6.99D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2771.86980642399 IErMin=14 ErrMin= 6.99D-08 ErrMax= 6.99D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-06 0.983D-06 0.245D-05-0.788D-05-0.398D-04-0.147D-03 Coeff-Com: -0.546D-03-0.130D-02-0.423D-02-0.654D-02 0.942D-02 0.929D-01 Coeff-Com: 0.226D+00 0.684D+00 Coeff: 0.194D-06 0.983D-06 0.245D-05-0.788D-05-0.398D-04-0.147D-03 Coeff: -0.546D-03-0.130D-02-0.423D-02-0.654D-02 0.942D-02 0.929D-01 Coeff: 0.226D+00 0.684D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=6.60D-09 MaxDP=6.01D-07 DE=-1.06D-10 OVMax= 9.05D-07 SCF Done: E(RB3LYP) = -2771.86980642 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0068 KE= 2.753181158601D+03 PE=-1.853079514760D+04 EE= 6.980776196426D+03 Leave Link 502 at Thu Oct 23 01:43:53 2014, MaxMem= 1048576000 cpu: 2039.3 (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 01:43:53 2014, MaxMem= 1048576000 cpu: 3.5 (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 01:43:53 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 01:44:48 2014, MaxMem= 1048576000 cpu: 437.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.70417138D-01-2.98003943D-01 3.16859412D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009109848 0.000101566 -0.004921003 2 6 0.007602730 0.011026350 -0.002688910 3 6 0.000636579 -0.006895785 -0.005765197 4 6 -0.006907737 0.003731058 0.002078318 5 6 -0.000647654 -0.002118656 -0.004429034 6 1 -0.002697591 -0.001419623 0.002947320 7 1 0.001964635 0.003630769 -0.001931360 8 1 0.000395282 0.003842089 0.000549231 9 1 0.004479105 -0.005490925 0.001030890 10 8 0.000030302 -0.011847611 -0.006206646 11 8 -0.010784314 0.000623794 0.014058357 12 8 -0.007983774 0.000995285 -0.004453134 13 1 0.005879692 -0.001852067 0.005763927 14 8 -0.002760058 -0.004320428 0.004798988 15 1 0.007055526 0.002342470 -0.004380442 16 6 -0.013106892 -0.010663966 0.003721899 17 8 0.012092385 0.010656458 -0.003376957 18 8 -0.016814786 0.001939137 0.034188135 19 6 -0.002045623 -0.002837916 -0.003193116 20 1 0.001616093 0.001479551 0.000102761 21 1 0.001388358 0.001909250 -0.000043913 22 1 0.002207362 0.003366633 0.001329263 23 6 0.013309166 -0.004114845 0.000899068 24 6 0.006333390 -0.005718352 -0.005296194 25 6 0.001771972 0.002335542 -0.028904923 26 6 -0.001675112 -0.003352503 0.008955492 27 6 0.004591570 -0.004818340 -0.002061052 28 1 0.001066749 -0.001406154 -0.004151545 29 1 -0.001010486 -0.005091131 0.005739113 30 1 0.002750180 -0.002286946 -0.004179780 31 1 -0.006194333 -0.000661954 -0.002304481 32 1 -0.002211933 0.003262681 0.005472849 33 8 -0.000594463 0.004013498 0.011737188 34 8 -0.009200312 0.009977908 -0.000181351 35 8 -0.132842316 0.014871216 -0.063116586 36 1 -0.041663486 0.001999545 -0.055299571 37 8 -0.000063788 -0.006622692 0.000771381 38 1 -0.002741981 0.008454092 -0.000726809 39 6 -0.004033777 0.008211731 0.002152992 40 8 0.004493331 0.005178637 -0.015540149 41 8 0.000687475 0.000473346 -0.005292176 42 6 -0.002928053 0.000211083 -0.005780295 43 1 -0.000976750 0.002184017 -0.002232643 44 1 -0.001373608 -0.000788486 0.000337564 45 1 0.000105207 0.000110382 0.001580813 46 6 0.002908956 -0.003307382 -0.001921711 47 6 -0.004037090 0.012006991 -0.007113442 48 6 0.003589026 -0.010383100 0.001975268 49 6 0.011988524 0.013247407 0.004023424 50 6 -0.000819940 0.002525059 0.003449368 51 1 0.002142588 -0.002856784 -0.005534010 52 1 -0.004466469 -0.000855658 0.003300571 53 1 0.002856651 -0.001591758 -0.001652015 54 1 -0.007696628 0.004507197 -0.008100058 55 1 0.002959882 -0.000903489 0.003832213 56 8 0.007405173 -0.009175640 0.005480901 57 8 0.002904159 0.006331217 0.007286596 58 1 -0.005212002 -0.002454752 -0.005638031 59 8 0.004102902 -0.001444454 -0.007046962 60 1 -0.007171232 -0.000418774 0.005839242 61 8 0.167809044 -0.029152505 0.132434274 62 1 -0.000531025 -0.000077642 -0.003882712 63 6 0.000255089 0.006332563 0.005398525 64 8 -0.004622832 -0.002449105 0.005424001 65 8 -0.004885580 0.001026777 -0.020334251 66 6 0.003577579 0.002674299 0.007855918 67 1 -0.000280072 -0.000567263 0.001403005 68 1 -0.000645029 -0.006193501 -0.000088494 69 1 -0.002340753 0.001403589 0.002981292 70 19 0.030120661 -0.002842998 -0.001131194 ------------------------------------------------------------------- Cartesian Forces: Max 0.167809044 RMS 0.019775366 Leave Link 716 at Thu Oct 23 01:44:48 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. Internal Forces: Max 0.620198571 RMS 0.062910231 Search for a local minimum. Step number 3 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .62910D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 8.42D-02 DEPred=-6.09D-02 R=-1.38D+00 Trust test=-1.38D+00 RLast= 8.27D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59034. Iteration 1 RMS(Cart)= 0.23195689 RMS(Int)= 0.00630804 Iteration 2 RMS(Cart)= 0.03131144 RMS(Int)= 0.00020286 Iteration 3 RMS(Cart)= 0.00027467 RMS(Int)= 0.00018493 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00018493 ITry= 1 IFail=0 DXMaxC= 9.42D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52799 0.00374 0.00446 0.00000 0.00444 2.53243 R2 2.57726 0.01533 0.00988 0.00000 0.00988 2.58715 R3 2.82868 0.02774 0.00379 0.00000 0.00379 2.83247 R4 2.89266 0.00594 0.02105 0.00000 0.02106 2.91372 R5 2.04077 0.00598 0.02662 0.00000 0.02662 2.06740 R6 2.73067 0.00909 -0.02005 0.00000 -0.02002 2.71065 R7 2.70426 0.02068 -0.01289 0.00000 -0.01289 2.69136 R8 2.86960 0.00803 0.02709 0.00000 0.02709 2.89669 R9 2.07701 0.00407 0.01550 0.00000 0.01550 2.09251 R10 2.67190 -0.00113 -0.00655 0.00000 -0.00655 2.66535 R11 2.84074 0.00524 -0.00207 0.00000 -0.00209 2.83865 R12 2.05768 0.00400 0.02273 0.00000 0.02273 2.08041 R13 2.70151 -0.00440 -0.01894 0.00000 -0.01894 2.68257 R14 2.04366 0.00335 0.01300 0.00000 0.01300 2.05666 R15 2.70749 0.03622 -0.00824 0.00000 -0.00824 2.69926 R16 1.85563 -0.00833 -0.02435 0.00000 -0.02435 1.83128 R17 1.85488 -0.00849 -0.02350 0.00000 -0.02350 1.83139 R18 2.52987 -0.01609 0.01546 0.00000 0.01546 2.54533 R19 2.30628 -0.01056 -0.00295 0.00000 -0.00295 2.30333 R20 2.74041 -0.00496 -0.02838 0.00000 -0.02838 2.71203 R21 2.06863 -0.00099 0.00082 0.00000 0.00082 2.06945 R22 2.06556 -0.00094 0.00194 0.00000 0.00194 2.06750 R23 2.05757 0.00004 0.00387 0.00000 0.00387 2.06145 R24 2.87525 0.02937 0.02557 0.00000 0.02562 2.90086 R25 2.06096 0.00436 0.02245 0.00000 0.02245 2.08341 R26 2.70719 0.00064 -0.01222 0.00000 -0.01221 2.69497 R27 2.85756 -0.00263 0.01176 0.00000 0.01176 2.86932 R28 2.87536 0.06649 0.02475 0.00000 0.02486 2.90022 R29 2.05912 0.00503 0.02492 0.00000 0.02492 2.08404 R30 2.71863 0.01140 -0.01530 0.00000 -0.01530 2.70333 R31 2.66159 0.18989 -0.00915 0.00000 -0.00915 2.65244 R32 2.93798 -0.01596 0.01250 0.00000 0.01244 2.95042 R33 2.06214 0.00698 0.01975 0.00000 0.01975 2.08189 R34 2.67750 -0.01943 -0.00779 0.00000 -0.00779 2.66971 R35 2.92228 -0.03665 0.01599 0.00000 0.01588 2.93816 R36 2.05833 0.00511 0.02370 0.00000 0.02370 2.08203 R37 2.69485 0.00020 -0.01345 0.00000 -0.01345 2.68140 R38 2.04420 0.00586 0.02718 0.00000 0.02718 2.07138 R39 2.69061 0.06713 0.00017 0.00000 0.00017 2.69078 R40 1.86532 -0.05949 -0.02392 0.00000 -0.02392 1.84140 R41 1.84953 -0.00876 -0.02282 0.00000 -0.02282 1.82671 R42 2.57649 -0.00368 0.03244 0.00000 0.03246 2.60895 R43 2.27399 0.00364 0.00326 0.00000 0.00326 2.27725 R44 6.39298 -0.01333 -0.09670 0.00000 -0.09677 6.29621 R45 2.72681 -0.00580 0.00321 0.00000 0.00306 2.72987 R46 4.54694 0.00342 -0.13124 0.00000 -0.13130 4.41564 R47 2.05659 0.00226 0.00608 0.00000 0.00608 2.06267 R48 2.06162 0.00135 0.00359 0.00000 0.00359 2.06520 R49 2.05979 0.00112 0.00601 0.00000 0.00601 2.06580 R50 6.19287 0.01384 -0.05620 0.00000 -0.05603 6.13685 R51 2.93334 0.02096 0.00319 0.00000 0.00321 2.93655 R52 2.06923 0.00352 0.01905 0.00000 0.01905 2.08828 R53 2.67091 -0.00478 0.00811 0.00000 0.00812 2.67903 R54 2.88415 0.00781 0.00572 0.00000 0.00572 2.88987 R55 2.87632 -0.02238 0.02511 0.00000 0.02509 2.90141 R56 2.05301 0.00414 0.02171 0.00000 0.02171 2.07472 R57 2.70568 -0.05886 -0.01841 0.00000 -0.01838 2.68730 R58 2.67564 -0.00207 -0.01189 0.00000 -0.01189 2.66375 R59 2.86339 0.01198 0.02817 0.00000 0.02816 2.89155 R60 2.05018 0.00550 0.02309 0.00000 0.02309 2.07327 R61 2.68346 -0.00065 -0.01371 0.00000 -0.01371 2.66974 R62 2.86313 0.18604 0.03644 0.00000 0.03641 2.89954 R63 2.06990 0.00268 0.01860 0.00000 0.01860 2.08850 R64 2.69263 -0.10524 -0.01134 0.00000 -0.01134 2.68129 R65 2.03694 0.01033 0.03384 0.00000 0.03384 2.07077 R66 1.84946 -0.00785 -0.02316 0.00000 -0.02316 1.82630 R67 1.85824 -0.00841 -0.02433 0.00000 -0.02433 1.83390 R68 1.85729 -0.00109 -0.02449 0.00000 -0.02449 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D121 -1.06343 0.01285 0.03769 0.00000 0.03882 -1.02461 D122 -0.72025 0.01362 0.01308 0.00000 0.01292 -0.70733 D123 1.38782 0.00997 0.02759 0.00000 0.02755 1.41538 D124 -2.78087 0.00736 0.01277 0.00000 0.01266 -2.76821 D125 -0.86306 -0.00843 -0.01112 0.00000 -0.01106 -0.87413 D126 1.75817 -0.00332 -0.00797 0.00000 -0.00800 1.75017 D127 -2.62330 -0.00578 -0.01042 0.00000 -0.01039 -2.63369 D128 -3.06310 0.05358 0.03527 0.00000 0.03541 -3.02769 D129 1.14981 0.00229 0.00879 0.00000 0.00887 1.15867 D130 -0.91606 -0.02958 0.00535 0.00000 0.00531 -0.91075 D131 1.10529 0.02190 0.03424 0.00000 0.03431 1.13960 D132 -0.96499 -0.02939 0.00776 0.00000 0.00777 -0.95722 D133 -3.03085 -0.06126 0.00432 0.00000 0.00422 -3.02664 D134 -0.96277 0.04334 0.03723 0.00000 0.03732 -0.92545 D135 -3.03305 -0.00795 0.01075 0.00000 0.01078 -3.02227 D136 1.18427 -0.03982 0.00731 0.00000 0.00722 1.19149 D137 0.96876 0.06033 -0.01235 0.00000 -0.01221 0.95655 D138 -1.16103 0.01887 -0.00485 0.00000 -0.00474 -1.16577 D139 3.09921 0.01773 -0.01070 0.00000 -0.01058 3.08863 D140 -1.28834 0.01184 0.05438 0.00000 0.05437 -1.23396 D141 1.87109 0.00791 0.05238 0.00000 0.05241 1.92350 D142 0.83808 0.00091 0.04133 0.00000 0.04133 0.87941 D143 -2.28568 -0.00302 0.03933 0.00000 0.03936 -2.24632 D144 2.87419 -0.01305 0.03948 0.00000 0.03944 2.91363 D145 -0.24957 -0.01698 0.03748 0.00000 0.03747 -0.21209 D146 2.89871 0.00497 -0.01020 0.00000 -0.01012 2.88858 D147 0.81556 -0.00233 -0.02654 0.00000 -0.02647 0.78909 D148 -1.21686 0.00037 -0.00180 0.00000 -0.00173 -1.21858 D149 0.89728 -0.01551 -0.00756 0.00000 -0.00760 0.88968 D150 -1.18586 -0.02280 -0.02390 0.00000 -0.02394 -1.20981 D151 3.06490 -0.02011 0.00084 0.00000 0.00080 3.06570 D152 -1.25995 0.00237 0.02626 0.00000 0.02624 -1.23371 D153 2.94010 -0.00493 0.00993 0.00000 0.00989 2.94999 D154 0.90768 -0.00223 0.03467 0.00000 0.03464 0.94231 D155 -0.93147 0.01747 0.01797 0.00000 0.01800 -0.91347 D156 -3.01148 0.00023 0.01044 0.00000 0.01017 -3.00131 D157 1.13775 0.00736 0.03084 0.00000 0.03119 1.16893 D158 -2.72234 0.00243 -0.00306 0.00000 -0.00273 -2.72507 D159 -0.61679 0.00103 0.03228 0.00000 0.03218 -0.58461 D160 1.42704 -0.00667 -0.00966 0.00000 -0.00989 1.41715 D161 -0.95979 0.00452 0.00661 0.00000 0.00656 -0.95323 D162 1.11111 -0.01634 0.00902 0.00000 0.00899 1.12010 D163 -3.05579 -0.09701 -0.01022 0.00000 -0.01024 -3.06603 D164 1.13011 0.02987 0.01561 0.00000 0.01559 1.14570 D165 -3.08217 0.00901 0.01802 0.00000 0.01802 -3.06415 D166 -0.96589 -0.07166 -0.00122 0.00000 -0.00121 -0.96710 D167 -3.13464 0.02761 -0.00221 0.00000 -0.00224 -3.13688 D168 -1.06374 0.00674 0.00020 0.00000 0.00020 -1.06354 D169 1.05254 -0.07393 -0.01903 0.00000 -0.01903 1.03351 D170 -0.91159 0.00353 -0.01545 0.00000 -0.01544 -0.92703 D171 1.25629 0.00677 -0.01422 0.00000 -0.01424 1.24205 D172 -2.97932 -0.00445 -0.00756 0.00000 -0.00755 -2.98686 D173 -1.07632 0.06383 0.01130 0.00000 0.01115 -1.06517 D174 0.97716 -0.01429 -0.00541 0.00000 -0.00538 0.97177 D175 3.07872 -0.03796 -0.02871 0.00000 -0.02848 3.05023 D176 3.11572 0.05858 0.00693 0.00000 0.00674 3.12246 D177 -1.11399 -0.01954 -0.00978 0.00000 -0.00979 -1.12378 D178 0.98757 -0.04321 -0.03308 0.00000 -0.03289 0.95468 D179 1.04801 -0.00175 0.02287 0.00000 0.02268 1.07068 D180 3.10148 -0.07988 0.00616 0.00000 0.00615 3.10763 D181 -1.08014 -0.10355 -0.01714 0.00000 -0.01695 -1.09710 D182 -0.75841 0.02754 0.00166 0.00000 0.00164 -0.75677 D183 -2.88056 0.00858 -0.00764 0.00000 -0.00759 -2.88815 D184 1.35717 -0.04123 -0.00413 0.00000 -0.00416 1.35301 D185 -0.20423 -0.00290 0.01736 0.00000 0.01730 -0.18693 D186 2.91954 0.00131 0.02033 0.00000 0.02039 2.93993 D187 -1.17625 0.00052 -0.00835 0.00000 -0.00835 -1.18460 D188 0.98651 0.00069 -0.01163 0.00000 -0.01160 0.97492 D189 3.05514 0.00048 -0.01155 0.00000 -0.01159 3.04355 Item Value Threshold Converged? Maximum Force 0.620199 0.000450 NO RMS Force 0.062910 0.000300 NO Maximum Displacement 0.942402 0.001800 NO RMS Displacement 0.257075 0.001200 NO Predicted change in Energy=-8.388571D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:44:49 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.627321 0.173702 1.638041 2 6 0 -3.137093 -1.486912 -0.017125 3 6 0 -4.395910 -0.979630 -0.748847 4 6 0 -4.564884 0.538970 -0.626531 5 6 0 -4.317755 0.954490 0.795691 6 1 0 -5.267177 -1.474265 -0.277291 7 1 0 -3.857388 1.031893 -1.310980 8 1 0 -4.714183 1.912346 1.127098 9 1 0 -3.113560 -2.580182 0.015828 10 8 0 -3.091358 -1.052519 1.349168 11 8 0 -1.919024 -0.931121 -0.502684 12 8 0 -4.277995 -1.400208 -2.089947 13 1 0 -4.986474 -0.972754 -2.594367 14 8 0 -5.824671 0.968018 -1.120487 15 1 0 -6.521773 0.637646 -0.533876 16 6 0 -3.260850 0.619365 3.021413 17 8 0 -3.865624 0.080597 4.097610 18 8 0 -2.417696 1.486663 3.171502 19 6 0 -4.842600 -0.958902 3.940751 20 1 0 -5.653750 -0.648777 3.273581 21 1 0 -4.383276 -1.878153 3.565250 22 1 0 -5.239114 -1.129383 4.942604 23 6 0 -0.407623 -0.215630 -2.130140 24 6 0 0.987476 -0.951033 -0.287110 25 6 0 1.063402 -2.305910 -1.004005 26 6 0 -0.374329 -2.648657 -1.507092 27 6 0 -1.281246 -1.399350 -1.691922 28 1 0 0.066695 -0.468936 -3.092610 29 1 0 1.393842 -3.060338 -0.272319 30 1 0 -0.280815 -3.113430 -2.501641 31 1 0 -2.026626 -1.605064 -2.468829 32 1 0 0.252977 -1.047736 0.529827 33 8 0 0.633319 0.088398 -1.203956 34 8 0 2.109824 -0.479384 0.411467 35 8 0 1.914135 -2.292067 -2.131803 36 1 0 2.831158 -2.307827 -1.802669 37 8 0 -1.044145 -3.524141 -0.613638 38 1 0 -0.644178 -4.400148 -0.697635 39 6 0 -1.257383 1.023197 -2.350787 40 8 0 -1.085708 2.022819 -1.414129 41 8 0 -2.048205 1.159325 -3.249819 42 6 0 -1.423114 3.357635 -1.851444 43 1 0 -1.081161 3.516625 -2.875749 44 1 0 -2.501738 3.523283 -1.792526 45 1 0 -0.887656 4.037053 -1.183086 46 6 0 3.759065 1.243487 0.439798 47 6 0 5.136218 0.040203 2.015951 48 6 0 4.784452 -1.303382 1.361454 49 6 0 4.419997 -1.103934 -0.111206 50 6 0 3.298115 -0.067263 -0.256078 51 1 0 4.613777 1.675118 -0.111873 52 1 0 3.932190 -1.750104 1.888502 53 1 0 5.298355 -0.728659 -0.667170 54 1 0 3.125601 0.121579 -1.321615 55 1 0 5.148678 -0.042063 3.110687 56 8 0 4.141611 1.030728 1.788209 57 8 0 6.375288 0.441931 1.477169 58 1 0 6.805703 1.045007 2.097684 59 8 0 5.821290 -2.251682 1.508445 60 1 0 6.642238 -1.848922 1.183454 61 8 0 3.997361 -2.322583 -0.702380 62 1 0 4.605307 -3.016485 -0.403126 63 6 0 2.641403 2.285775 0.495314 64 8 0 2.227184 2.916206 -0.653501 65 8 0 2.084343 2.619272 1.520643 66 6 0 2.918767 2.833044 -1.906901 67 1 0 3.886653 3.343904 -1.855039 68 1 0 3.061856 1.806691 -2.247455 69 1 0 2.279533 3.354292 -2.621847 70 19 0 -0.912930 1.699031 0.893528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1368428 0.0591968 0.0575769 Leave Link 202 at Thu Oct 23 01:44:49 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 6015.1816204370 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= 70 NActive= 70 NUniq= 70 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 01:44:49 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= 668 RedAO= T EigKep= 1.00D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 632 633 633 640 643 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 01:44:50 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 01:44:50 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= -0.013422 0.000313 -0.001219 Rot= 0.999998 0.001597 0.000822 0.001000 Ang= 0.24 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.016029 0.000534 0.001608 Rot= 0.999997 -0.001972 -0.000969 -0.001332 Ang= -0.29 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.10D-01 Max alpha theta= 9.014 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 01:44:52 2014, MaxMem= 1048576000 cpu: 15.8 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2771.96350264091 DIIS: error= 1.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.96350264091 IErMin= 1 ErrMin= 1.38D-03 ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-03 BMatP= 4.65D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 121.413 Goal= None Shift= 0.000 GapD= 121.413 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.91D-04 MaxDP=1.70D-02 OVMax= 1.35D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.91D-04 CP: 1.00D+00 E= -2771.96642466314 Delta-E= -0.002922022228 Rises=F Damp=F DIIS: error= 9.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.96642466314 IErMin= 2 ErrMin= 9.32D-04 ErrMax= 9.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-03 BMatP= 4.65D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.32D-03 Coeff-Com: 0.392D+00 0.608D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.388D+00 0.612D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.00D-04 MaxDP=1.05D-02 DE=-2.92D-03 OVMax= 9.22D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.91D-05 CP: 1.00D+00 7.58D-01 E= -2771.96725193545 Delta-E= -0.000827272306 Rises=F Damp=F DIIS: error= 6.58D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.96725193545 IErMin= 3 ErrMin= 6.58D-04 ErrMax= 6.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 2.50D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.58D-03 Coeff-Com: 0.873D-02 0.419D+00 0.573D+00 Coeff-En: 0.000D+00 0.379D+00 0.621D+00 Coeff: 0.867D-02 0.418D+00 0.573D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.95D-05 MaxDP=4.49D-03 DE=-8.27D-04 OVMax= 7.23D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.07D-05 CP: 1.00D+00 8.83D-01 5.73D-01 E= -2771.96813306641 Delta-E= -0.000881130967 Rises=F Damp=F DIIS: error= 2.78D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.96813306641 IErMin= 4 ErrMin= 2.78D-04 ErrMax= 2.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 1.32D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03 Coeff-Com: -0.902D-02 0.256D+00 0.383D+00 0.369D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.899D-02 0.255D+00 0.382D+00 0.371D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=1.36D-03 DE=-8.81D-04 OVMax= 2.81D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.85D-06 CP: 1.00D+00 8.85D-01 5.99D-01 3.78D-01 E= -2771.96822233092 Delta-E= -0.000089264508 Rises=F Damp=F DIIS: error= 4.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.96822233092 IErMin= 5 ErrMin= 4.40D-05 ErrMax= 4.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-06 BMatP= 1.20D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-02 0.816D-01 0.128D+00 0.186D+00 0.610D+00 Coeff: -0.506D-02 0.816D-01 0.128D+00 0.186D+00 0.610D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=1.76D-04 DE=-8.93D-05 OVMax= 3.81D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.03D-06 CP: 1.00D+00 8.84D-01 6.02D-01 4.19D-01 7.04D-01 E= -2771.96822439524 Delta-E= -0.000002064320 Rises=F Damp=F DIIS: error= 9.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.96822439524 IErMin= 6 ErrMin= 9.89D-06 ErrMax= 9.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-07 BMatP= 2.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-02 0.297D-01 0.473D-01 0.819D-01 0.341D+00 0.502D+00 Coeff: -0.225D-02 0.297D-01 0.473D-01 0.819D-01 0.341D+00 0.502D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=9.48D-07 MaxDP=6.27D-05 DE=-2.06D-06 OVMax= 1.40D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.82D-07 CP: 1.00D+00 8.85D-01 6.02D-01 4.26D-01 7.41D-01 CP: 6.56D-01 E= -2771.96822464157 Delta-E= -0.000000246328 Rises=F Damp=F DIIS: error= 2.76D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.96822464157 IErMin= 7 ErrMin= 2.76D-06 ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 3.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-03 0.511D-02 0.832D-02 0.189D-01 0.956D-01 0.244D+00 Coeff-Com: 0.629D+00 Coeff: -0.521D-03 0.511D-02 0.832D-02 0.189D-01 0.956D-01 0.244D+00 Coeff: 0.629D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=2.65D-05 DE=-2.46D-07 OVMax= 6.91D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.13D-07 CP: 1.00D+00 8.85D-01 6.02D-01 4.28D-01 7.53D-01 CP: 6.90D-01 7.12D-01 E= -2771.96822465340 Delta-E= -0.000000011833 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.96822465340 IErMin= 8 ErrMin= 1.89D-06 ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-09 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-04-0.878D-03-0.130D-02 0.711D-03 0.134D-01 0.865D-01 Coeff-Com: 0.402D+00 0.500D+00 Coeff: -0.149D-04-0.878D-03-0.130D-02 0.711D-03 0.134D-01 0.865D-01 Coeff: 0.402D+00 0.500D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=1.21D-05 DE=-1.18D-08 OVMax= 3.24D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.29D-08 CP: 1.00D+00 8.85D-01 6.02D-01 4.28D-01 7.53D-01 CP: 7.01D-01 7.85D-01 5.25D-01 E= -2771.96822465839 Delta-E= -0.000000004989 Rises=F Damp=F DIIS: error= 4.77D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.96822465839 IErMin= 9 ErrMin= 4.77D-07 ErrMax= 4.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-10 BMatP= 6.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-04-0.969D-03-0.152D-02-0.128D-02-0.125D-02 0.280D-01 Coeff-Com: 0.176D+00 0.290D+00 0.511D+00 Coeff: 0.376D-04-0.969D-03-0.152D-02-0.128D-02-0.125D-02 0.280D-01 Coeff: 0.176D+00 0.290D+00 0.511D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.48D-08 MaxDP=2.83D-06 DE=-4.99D-09 OVMax= 6.85D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.25D-08 CP: 1.00D+00 8.85D-01 6.02D-01 4.28D-01 7.53D-01 CP: 7.05D-01 7.87D-01 5.84D-01 6.54D-01 E= -2771.96822465890 Delta-E= -0.000000000509 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.96822465890 IErMin=10 ErrMin= 1.81D-07 ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-11 BMatP= 4.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-04-0.446D-03-0.716D-03-0.806D-03-0.245D-02 0.579D-02 Coeff-Com: 0.538D-01 0.111D+00 0.305D+00 0.530D+00 Coeff: 0.230D-04-0.446D-03-0.716D-03-0.806D-03-0.245D-02 0.579D-02 Coeff: 0.538D-01 0.111D+00 0.305D+00 0.530D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.07D-06 DE=-5.09D-10 OVMax= 1.74D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.27D-09 CP: 1.00D+00 8.85D-01 6.02D-01 4.28D-01 7.53D-01 CP: 7.05D-01 7.91D-01 5.87D-01 6.85D-01 6.84D-01 E= -2771.96822465868 Delta-E= 0.000000000224 Rises=F Damp=F DIIS: error= 4.75D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2771.96822465890 IErMin=11 ErrMin= 4.75D-08 ErrMax= 4.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-12 BMatP= 5.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.883D-05-0.146D-03-0.243D-03-0.308D-03-0.127D-02 0.338D-03 Coeff-Com: 0.118D-01 0.324D-01 0.116D+00 0.289D+00 0.551D+00 Coeff: 0.883D-05-0.146D-03-0.243D-03-0.308D-03-0.127D-02 0.338D-03 Coeff: 0.118D-01 0.324D-01 0.116D+00 0.289D+00 0.551D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.81D-09 MaxDP=3.36D-07 DE= 2.24D-10 OVMax= 6.14D-07 SCF Done: E(RB3LYP) = -2771.96822466 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0071 KE= 2.752327493096D+03 PE=-1.851029367738D+04 EE= 6.970816339191D+03 Leave Link 502 at Thu Oct 23 01:48:05 2014, MaxMem= 1048576000 cpu: 1539.2 (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 01:48:06 2014, MaxMem= 1048576000 cpu: 3.6 (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 01:48:06 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 01:49:01 2014, MaxMem= 1048576000 cpu: 440.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.19147130D-01-1.16166149D-01-1.99231147D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005115032 -0.002422407 -0.002297133 2 6 0.006469439 0.003478363 0.005684550 3 6 0.002959894 -0.002951140 -0.001548678 4 6 0.000563082 0.002101322 -0.001302574 5 6 -0.000011277 0.001758528 -0.001198722 6 1 0.001876343 0.002469070 0.002545000 7 1 0.000011748 -0.003162877 0.002895902 8 1 0.002395504 -0.000735569 0.000406587 9 1 0.003500619 0.003313612 -0.002579922 10 8 -0.011552205 -0.004810174 0.002440610 11 8 -0.004405803 0.000279395 -0.000249490 12 8 0.001797090 -0.002340197 0.000022068 13 1 -0.002471050 0.002107263 -0.001474381 14 8 -0.001168840 -0.000785945 -0.003852872 15 1 -0.001962431 -0.001005893 0.002253651 16 6 -0.003486461 -0.000536008 0.019244716 17 8 0.009832823 0.006671805 -0.013099187 18 8 -0.000460563 -0.001111508 -0.001295087 19 6 -0.004997905 -0.005535193 0.000611587 20 1 0.000946616 0.001007106 0.000425893 21 1 0.000747705 0.001321474 0.000356050 22 1 0.000153144 0.000339420 -0.000909973 23 6 0.009343547 -0.002669095 -0.005473343 24 6 0.004685562 0.001339471 0.006599266 25 6 0.002821055 0.000256422 -0.007283888 26 6 -0.000533749 -0.002514873 0.003568845 27 6 0.001490208 -0.003015969 -0.010076383 28 1 -0.004436489 0.000849595 0.000801576 29 1 -0.003542898 0.000899218 -0.000276241 30 1 0.003671540 0.002742530 0.002013702 31 1 0.000971606 0.001974735 0.003232008 32 1 -0.001258832 0.000105410 -0.005466982 33 8 -0.007685249 -0.000744145 0.008257690 34 8 0.001372623 -0.005686917 0.001967942 35 8 -0.016405603 0.005390171 -0.006762847 36 1 0.001730309 -0.003376632 0.000238753 37 8 -0.004835139 0.003366272 0.001724292 38 1 0.001060640 -0.002853461 0.000204265 39 6 -0.012810332 0.016936534 -0.000510481 40 8 0.009150579 -0.005240779 -0.028416581 41 8 0.004802660 -0.006407607 -0.004763417 42 6 -0.003789643 0.003316482 -0.001335520 43 1 -0.001451047 -0.000646081 -0.000256349 44 1 0.000094881 0.000307482 -0.001051577 45 1 -0.000836018 -0.001024327 0.000444191 46 6 0.007842690 0.002449196 -0.002240772 47 6 -0.004388212 0.008498040 -0.001910315 48 6 -0.002207579 -0.002877433 0.003869134 49 6 0.001592016 0.006369076 -0.000122629 50 6 0.002543197 0.004574281 -0.003193352 51 1 -0.002550835 -0.003033976 -0.001396586 52 1 -0.000733740 0.004594760 -0.002629563 53 1 -0.001357061 0.000722846 0.003580552 54 1 -0.003720990 -0.002598086 0.002904210 55 1 0.004096165 -0.001775295 -0.003068089 56 8 -0.005210061 -0.005850529 0.001351563 57 8 0.002006300 -0.006984032 -0.000252965 58 1 0.001207953 0.003374728 0.001180088 59 8 0.000437878 -0.005754998 -0.002929082 60 1 0.002479562 0.003876126 0.001104939 61 8 0.009286453 -0.001490743 0.007945048 62 1 0.003026735 -0.003274730 0.001542579 63 6 -0.011641465 0.018838210 0.000367948 64 8 0.004900046 -0.010362269 0.007961520 65 8 -0.000610658 -0.010456905 -0.007897235 66 6 0.002632271 0.001520277 -0.001611171 67 1 -0.000433268 0.000071563 0.000569709 68 1 -0.001113544 -0.000153828 -0.000183490 69 1 0.000811345 0.000130884 0.000339127 70 19 0.011872150 -0.003162047 0.030261314 ------------------------------------------------------------------- Cartesian Forces: Max 0.030261314 RMS 0.005551111 Leave Link 716 at Thu Oct 23 01:49:01 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 0.047058131 RMS 0.006288853 Search for a local minimum. Step number 4 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .62889D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00306 0.00361 0.00498 0.00521 Eigenvalues --- 0.00522 0.00688 0.00709 0.00743 0.00929 Eigenvalues --- 0.00965 0.01079 0.01086 0.01232 0.01249 Eigenvalues --- 0.01406 0.01416 0.01501 0.01544 0.01547 Eigenvalues --- 0.01572 0.01589 0.01596 0.01604 0.01613 Eigenvalues --- 0.01632 0.01660 0.01703 0.01739 0.01829 Eigenvalues --- 0.02014 0.02083 0.02318 0.02370 0.02515 Eigenvalues --- 0.02862 0.02983 0.03248 0.03266 0.03889 Eigenvalues --- 0.03957 0.04049 0.04391 0.04465 0.04653 Eigenvalues --- 0.04690 0.04708 0.04795 0.04810 0.04844 Eigenvalues --- 0.04897 0.04942 0.04960 0.05220 0.05305 Eigenvalues --- 0.05392 0.05635 0.05733 0.05848 0.05982 Eigenvalues --- 0.06270 0.06396 0.06573 0.06699 0.06767 Eigenvalues --- 0.06819 0.07071 0.07095 0.07198 0.07231 Eigenvalues --- 0.07499 0.07536 0.07767 0.08487 0.09317 Eigenvalues --- 0.09348 0.09794 0.09962 0.10114 0.10231 Eigenvalues --- 0.10326 0.10766 0.10791 0.11041 0.11185 Eigenvalues --- 0.12126 0.12836 0.14562 0.14872 0.14910 Eigenvalues --- 0.15282 0.15490 0.15641 0.15925 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 0.16170 0.16639 0.17088 0.17588 Eigenvalues --- 0.17718 0.18134 0.18346 0.18762 0.19416 Eigenvalues --- 0.19565 0.19763 0.20153 0.20252 0.20400 Eigenvalues --- 0.20785 0.22845 0.23708 0.24256 0.24400 Eigenvalues --- 0.24689 0.24965 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25252 0.25413 0.26160 Eigenvalues --- 0.26326 0.26475 0.26575 0.26731 0.26816 Eigenvalues --- 0.26917 0.27892 0.29320 0.29854 0.30540 Eigenvalues --- 0.31279 0.31391 0.31503 0.31532 0.31546 Eigenvalues --- 0.31570 0.31592 0.31679 0.31771 0.31817 Eigenvalues --- 0.31971 0.32053 0.32096 0.32430 0.33527 Eigenvalues --- 0.33819 0.33971 0.34034 0.34124 0.34187 Eigenvalues --- 0.34208 0.34234 0.34405 0.34415 0.36326 Eigenvalues --- 0.39639 0.40135 0.40932 0.41137 0.41453 Eigenvalues --- 0.42111 0.42396 0.43181 0.43687 0.43789 Eigenvalues --- 0.44026 0.44220 0.44355 0.44466 0.44673 Eigenvalues --- 0.44810 0.45247 0.45769 0.46383 0.47477 Eigenvalues --- 0.52216 0.54180 0.54354 0.56708 0.57613 Eigenvalues --- 0.57730 0.57805 0.57923 0.58126 0.58180 Eigenvalues --- 0.97434 0.98834 1.00923 1.02950 RFO step: Lambda=-4.42928763D-02 EMin= 2.97968242D-03 Quartic linear search produced a step of -0.13526. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.15008900 RMS(Int)= 0.00321276 Iteration 2 RMS(Cart)= 0.00969159 RMS(Int)= 0.00005741 Iteration 3 RMS(Cart)= 0.00004048 RMS(Int)= 0.00005635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005635 ITry= 1 IFail=0 DXMaxC= 8.61D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53243 0.00005 0.00042 -0.00173 -0.00131 2.53112 R2 2.58715 0.00022 0.00093 -0.00245 -0.00152 2.58563 R3 2.83247 0.00625 0.00036 0.01166 0.01202 2.84449 R4 2.91372 -0.00183 0.00197 -0.01378 -0.01180 2.90192 R5 2.06740 -0.00331 0.00250 -0.01689 -0.01440 2.05300 R6 2.71065 0.00147 -0.00188 0.00309 0.00120 2.71186 R7 2.69136 0.00279 -0.00121 0.00305 0.00184 2.69320 R8 2.89669 -0.00217 0.00254 -0.01408 -0.01154 2.88514 R9 2.09251 -0.00150 0.00146 -0.00858 -0.00712 2.08539 R10 2.66535 0.00139 -0.00062 0.00540 0.00478 2.67013 R11 2.83865 0.00122 -0.00019 0.00308 0.00289 2.84153 R12 2.08041 -0.00321 0.00213 -0.01518 -0.01305 2.06736 R13 2.68257 0.00279 -0.00178 0.01139 0.00961 2.69219 R14 2.05666 -0.00139 0.00122 -0.00778 -0.00656 2.05010 R15 2.69926 0.00770 -0.00077 0.01101 0.01023 2.70949 R16 1.83128 0.00350 -0.00229 0.01323 0.01094 1.84222 R17 1.83139 0.00312 -0.00221 0.01237 0.01016 1.84155 R18 2.54533 -0.01460 0.00145 -0.02780 -0.02635 2.51898 R19 2.30333 -0.00127 -0.00028 -0.00146 -0.00174 2.30159 R20 2.71203 0.00416 -0.00266 0.01493 0.01227 2.72430 R21 2.06945 -0.00068 0.00008 -0.00177 -0.00169 2.06776 R22 2.06750 -0.00092 0.00018 -0.00265 -0.00247 2.06504 R23 2.06145 -0.00094 0.00036 -0.00342 -0.00306 2.05839 R24 2.90086 0.00342 0.00239 -0.00541 -0.00303 2.89783 R25 2.08341 -0.00280 0.00211 -0.01366 -0.01155 2.07186 R26 2.69497 -0.00119 -0.00115 0.01375 0.01257 2.70755 R27 2.86932 0.00021 0.00110 0.00663 0.00773 2.87705 R28 2.90022 0.00283 0.00231 -0.01182 -0.00948 2.89074 R29 2.08404 -0.00322 0.00234 -0.01595 -0.01361 2.07043 R30 2.70333 0.00099 -0.00144 0.00984 0.00841 2.71174 R31 2.65244 0.01002 -0.00086 0.01009 0.00923 2.66168 R32 2.95042 -0.00355 0.00118 -0.01424 -0.01304 2.93738 R33 2.08189 -0.00186 0.00185 -0.01104 -0.00918 2.07271 R34 2.66971 -0.00361 -0.00073 0.00119 0.00046 2.67017 R35 2.93816 -0.00364 0.00152 -0.01370 -0.01220 2.92596 R36 2.08203 -0.00266 0.00222 -0.01399 -0.01177 2.07027 R37 2.68140 0.00268 -0.00126 0.00796 0.00669 2.68810 R38 2.07138 -0.00332 0.00255 -0.01709 -0.01454 2.05684 R39 2.69078 0.00507 0.00002 0.00988 0.00990 2.70068 R40 1.84140 0.00176 -0.00225 0.01208 0.00984 1.85124 R41 1.82671 0.00301 -0.00214 0.01223 0.01009 1.83680 R42 2.60895 -0.01076 0.00304 -0.03229 -0.02923 2.57971 R43 2.27725 -0.00032 0.00031 -0.00125 -0.00095 2.27630 R44 6.29621 0.00911 -0.00907 0.10629 0.09718 6.39339 R45 2.72987 -0.00117 0.00032 -0.00252 -0.00220 2.72767 R46 4.41564 0.01585 -0.01231 0.12516 0.11294 4.52858 R47 2.06267 -0.00031 0.00057 -0.00243 -0.00186 2.06081 R48 2.06520 -0.00010 0.00034 -0.00130 -0.00096 2.06425 R49 2.06580 -0.00077 0.00056 -0.00449 -0.00393 2.06187 R50 6.13685 0.00722 -0.00530 0.06478 0.05945 6.19630 R51 2.93655 -0.00419 0.00030 0.00444 0.00473 2.94128 R52 2.08828 -0.00246 0.00179 -0.01174 -0.00995 2.07833 R53 2.67903 -0.00112 0.00076 -0.00381 -0.00307 2.67596 R54 2.88987 0.00368 0.00054 -0.00220 -0.00166 2.88821 R55 2.90141 -0.00288 0.00236 -0.01645 -0.01408 2.88733 R56 2.07472 -0.00288 0.00204 -0.01391 -0.01187 2.06285 R57 2.68730 -0.00317 -0.00173 0.00318 0.00144 2.68874 R58 2.66375 0.00144 -0.00112 0.00513 0.00401 2.66777 R59 2.89155 -0.00234 0.00264 -0.01590 -0.01323 2.87832 R60 2.07327 -0.00256 0.00217 -0.01356 -0.01139 2.06188 R61 2.66974 0.00322 -0.00129 0.00949 0.00820 2.67795 R62 2.89954 0.01144 0.00342 -0.01071 -0.00727 2.89227 R63 2.08850 -0.00263 0.00175 -0.01155 -0.00980 2.07870 R64 2.68129 -0.00352 -0.00106 0.00372 0.00266 2.68395 R65 2.07077 -0.00269 0.00318 -0.01743 -0.01425 2.05652 R66 1.82630 0.00340 -0.00217 0.01279 0.01061 1.83691 R67 1.83390 0.00334 -0.00228 0.01288 0.01059 1.84450 R68 1.83279 0.00472 -0.00230 0.01375 0.01145 1.84425 R69 2.59712 -0.01200 0.00084 -0.02957 -0.02873 2.56839 R70 2.29338 -0.00927 0.00012 -0.00752 -0.00740 2.28598 R71 2.70977 0.00160 -0.00265 0.01080 0.00815 2.71792 R72 2.07050 -0.00032 0.00003 -0.00118 -0.00115 2.06935 R73 2.06132 0.00006 0.00117 -0.00458 -0.00341 2.05791 R74 2.06272 -0.00064 0.00028 -0.00276 -0.00247 2.06025 A1 2.20298 -0.00108 -0.00024 -0.00123 -0.00155 2.20144 A2 2.13278 0.00228 0.00012 0.00591 0.00601 2.13879 A3 1.94479 -0.00126 0.00029 -0.00606 -0.00579 1.93900 A4 1.93974 0.00109 0.00065 -0.00177 -0.00118 1.93856 A5 1.95889 -0.00446 0.00168 -0.01116 -0.00957 1.94932 A6 1.99113 -0.00230 0.00180 -0.00323 -0.00145 1.98968 A7 1.84757 -0.00032 -0.00133 0.00249 0.00122 1.84879 A8 1.96259 -0.00459 0.00064 -0.01685 -0.01624 1.94635 A9 1.75106 0.01135 -0.00408 0.03351 0.02948 1.78054 A10 1.95851 0.00242 -0.00139 0.00636 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D80 3.08610 0.00288 -0.00331 0.02157 0.01821 3.10431 D81 0.93656 -0.00591 -0.00414 -0.00059 -0.00479 0.93177 D82 3.00338 -0.00060 0.00036 -0.03306 -0.03266 2.97072 D83 0.93620 0.00092 -0.00150 -0.01347 -0.01494 0.92126 D84 -1.21335 -0.00786 -0.00233 -0.03563 -0.03794 -1.25129 D85 0.75290 -0.00409 0.00241 -0.01597 -0.01348 0.73942 D86 -1.34179 0.00616 -0.00019 0.01982 0.01936 -1.32243 D87 3.03340 0.02956 0.00810 -0.01193 -0.00363 3.02977 D88 1.20414 -0.00416 0.00068 -0.03182 -0.03104 1.17311 D89 -3.02672 0.00089 0.00208 -0.04023 -0.03819 -3.06491 D90 -0.98730 -0.00795 -0.00007 -0.04473 -0.04487 -1.03216 D91 0.41181 0.00294 -0.00176 0.01790 0.01620 0.42801 D92 2.46233 0.00174 -0.00107 0.00834 0.00731 2.46965 D93 -1.70355 0.00322 -0.00248 0.01912 0.01662 -1.68693 D94 2.45788 0.00114 -0.00022 0.00884 0.00866 2.46654 D95 -1.77478 -0.00006 0.00047 -0.00072 -0.00023 -1.77501 D96 0.34252 0.00142 -0.00094 0.01006 0.00909 0.35160 D97 -1.71877 0.00069 -0.00131 0.01748 0.01623 -1.70255 D98 0.33175 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-1.83810 -0.03619 -0.01047 -0.10017 -0.11068 -1.94877 D117 0.29884 -0.01954 -0.00549 -0.10000 -0.10546 0.19338 D118 2.72049 0.00666 -0.00514 0.06199 0.05682 2.77731 D119 -0.43832 0.00754 -0.00422 0.05995 0.05574 -0.38258 D120 2.66844 0.00388 -0.00160 0.03821 0.03680 2.70524 D121 -1.02461 0.00159 0.00338 0.01496 0.01810 -1.00652 D122 -0.70733 0.00369 0.00125 -0.00293 -0.00171 -0.70904 D123 1.41538 0.00053 0.00260 -0.01550 -0.01293 1.40245 D124 -2.76821 0.00139 0.00121 -0.00548 -0.00428 -2.77248 D125 -0.87413 -0.00207 -0.00105 0.00413 0.00308 -0.87105 D126 1.75017 0.00006 -0.00074 0.00637 0.00562 1.75579 D127 -2.63369 -0.00066 -0.00098 0.00806 0.00711 -2.62657 D128 -3.02769 0.00689 0.00329 -0.02093 -0.01765 -3.04534 D129 1.15867 -0.00086 0.00081 -0.00525 -0.00440 1.15427 D130 -0.91075 -0.00412 0.00051 -0.01439 -0.01386 -0.92461 D131 1.13960 0.00413 0.00320 -0.02973 -0.02651 1.11309 D132 -0.95722 -0.00361 0.00073 -0.01405 -0.01327 -0.97048 D133 -3.02664 -0.00687 0.00042 -0.02318 -0.02272 -3.04936 D134 -0.92545 0.00547 0.00348 -0.02936 -0.02593 -0.95138 D135 -3.02227 -0.00228 0.00100 -0.01368 -0.01268 -3.03495 D136 1.19149 -0.00553 0.00070 -0.02281 -0.02214 1.16935 D137 0.95655 0.00798 -0.00118 0.02718 0.02599 0.98253 D138 -1.16577 0.00167 -0.00047 0.01273 0.01229 -1.15348 D139 3.08863 -0.00481 -0.00102 0.01559 0.01454 3.10317 D140 -1.23396 -0.00197 0.00511 -0.04640 -0.04139 -1.27536 D141 1.92350 -0.00584 0.00491 -0.06981 -0.06492 1.85858 D142 0.87941 -0.00297 0.00388 -0.04201 -0.03814 0.84127 D143 -2.24632 -0.00683 0.00369 -0.06542 -0.06166 -2.30798 D144 2.91363 -0.00052 0.00371 -0.03674 -0.03303 2.88060 D145 -0.21209 -0.00438 0.00352 -0.06015 -0.05656 -0.26865 D146 2.88858 0.00142 -0.00097 0.01192 0.01094 2.89953 D147 0.78909 0.00235 -0.00250 0.02355 0.02104 0.81014 D148 -1.21858 0.00021 -0.00018 0.00287 0.00268 -1.21590 D149 0.88968 0.00028 -0.00070 0.00282 0.00211 0.89179 D150 -1.20981 0.00122 -0.00224 0.01444 0.01221 -1.19760 D151 3.06570 -0.00093 0.00009 -0.00624 -0.00616 3.05954 D152 -1.23371 -0.00198 0.00247 -0.01278 -0.01032 -1.24402 D153 2.94999 -0.00105 0.00094 -0.00115 -0.00021 2.94977 D154 0.94231 -0.00319 0.00326 -0.02184 -0.01858 0.92373 D155 -0.91347 -0.00196 0.00168 -0.01818 -0.01646 -0.92993 D156 -3.00131 -0.00186 0.00102 -0.01846 -0.01734 -3.01865 D157 1.16893 -0.00297 0.00285 -0.02532 -0.02256 1.14637 D158 -2.72507 0.00003 -0.00033 -0.00533 -0.00576 -2.73083 D159 -0.58461 -0.00304 0.00304 -0.02523 -0.02210 -0.60671 D160 1.41715 0.00033 -0.00088 0.00070 -0.00016 1.41699 D161 -0.95323 0.00246 0.00063 -0.00407 -0.00345 -0.95668 D162 1.12010 -0.00074 0.00085 -0.00895 -0.00814 1.11196 D163 -3.06603 -0.00735 -0.00096 -0.01154 -0.01245 -3.07848 D164 1.14570 0.00306 0.00147 -0.00803 -0.00657 1.13912 D165 -3.06415 -0.00014 0.00169 -0.01291 -0.01126 -3.07542 D166 -0.96710 -0.00675 -0.00012 -0.01549 -0.01557 -0.98267 D167 -3.13688 0.00418 -0.00020 0.00449 0.00429 -3.13259 D168 -1.06354 0.00098 0.00002 -0.00039 -0.00040 -1.06395 D169 1.03351 -0.00563 -0.00179 -0.00297 -0.00471 1.02880 D170 -0.92703 0.00145 -0.00145 0.02270 0.02126 -0.90577 D171 1.24205 0.00273 -0.00133 0.01937 0.01806 1.26011 D172 -2.98686 0.00078 -0.00071 0.01310 0.01237 -2.97450 D173 -1.06517 0.00987 0.00108 0.00343 0.00443 -1.06074 D174 0.97177 -0.00301 -0.00051 0.00325 0.00274 0.97452 D175 3.05023 -0.00227 -0.00273 0.01038 0.00765 3.05788 D176 3.12246 0.01018 0.00068 0.00994 0.01056 3.13302 D177 -1.12378 -0.00270 -0.00092 0.00976 0.00887 -1.11491 D178 0.95468 -0.00195 -0.00313 0.01689 0.01377 0.96846 D179 1.07068 0.00394 0.00217 -0.00728 -0.00514 1.06554 D180 3.10763 -0.00894 0.00058 -0.00747 -0.00683 3.10080 D181 -1.09710 -0.00819 -0.00164 -0.00033 -0.00193 -1.09902 D182 -0.75677 0.00213 0.00016 0.00774 0.00788 -0.74888 D183 -2.88815 0.00117 -0.00072 0.00329 0.00267 -2.88548 D184 1.35301 -0.00329 -0.00038 -0.00476 -0.00524 1.34777 D185 -0.18693 -0.00344 0.00164 -0.02670 -0.02518 -0.21211 D186 2.93993 0.00012 0.00190 -0.00526 -0.00324 2.93669 D187 -1.18460 0.00073 -0.00078 0.00869 0.00791 -1.17669 D188 0.97492 0.00116 -0.00110 0.01162 0.01053 0.98545 D189 3.04355 0.00109 -0.00108 0.01079 0.00971 3.05326 Item Value Threshold Converged? Maximum Force 0.047058 0.000450 NO RMS Force 0.006289 0.000300 NO Maximum Displacement 0.861417 0.001800 NO RMS Displacement 0.155705 0.001200 NO Predicted change in Energy=-2.227885D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:49:02 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.679291 0.121052 1.695864 2 6 0 -3.124174 -1.468418 -0.007972 3 6 0 -4.408926 -1.003508 -0.708992 4 6 0 -4.650949 0.495633 -0.550969 5 6 0 -4.403604 0.895291 0.877362 6 1 0 -5.244362 -1.543408 -0.231126 7 1 0 -3.972224 1.021834 -1.228670 8 1 0 -4.823016 1.829131 1.236482 9 1 0 -3.047634 -2.552115 -0.011315 10 8 0 -3.101518 -1.076274 1.372277 11 8 0 -1.937328 -0.859002 -0.509117 12 8 0 -4.296390 -1.385097 -2.064798 13 1 0 -5.037131 -0.972442 -2.545813 14 8 0 -5.941597 0.865078 -1.027779 15 1 0 -6.615323 0.486959 -0.433829 16 6 0 -3.293307 0.550795 3.085856 17 8 0 -3.848172 -0.036130 4.146280 18 8 0 -2.466831 1.434893 3.222624 19 6 0 -4.801821 -1.103845 3.976390 20 1 0 -5.633041 -0.788982 3.338243 21 1 0 -4.319369 -1.990404 3.557582 22 1 0 -5.171353 -1.321770 4.977602 23 6 0 -0.447878 -0.102482 -2.163002 24 6 0 0.984066 -0.908911 -0.357312 25 6 0 1.022577 -2.235102 -1.118734 26 6 0 -0.426342 -2.543592 -1.589482 27 6 0 -1.320177 -1.287172 -1.730421 28 1 0 -0.007877 -0.337960 -3.139218 29 1 0 1.345335 -3.017655 -0.421259 30 1 0 -0.346292 -2.978286 -2.591897 31 1 0 -2.079525 -1.470419 -2.488376 32 1 0 0.245404 -1.022325 0.443881 33 8 0 0.614252 0.161679 -1.238377 34 8 0 2.127816 -0.500450 0.356034 35 8 0 1.834837 -2.193941 -2.274194 36 1 0 2.766076 -2.248788 -1.975087 37 8 0 -1.101867 -3.426065 -0.701587 38 1 0 -0.720859 -4.314435 -0.803568 39 6 0 -1.313530 1.135663 -2.351547 40 8 0 -1.102643 2.116055 -1.425304 41 8 0 -2.134306 1.250472 -3.225690 42 6 0 -1.519017 3.446915 -1.798011 43 1 0 -1.263778 3.628042 -2.842668 44 1 0 -2.594655 3.577332 -1.659353 45 1 0 -0.957419 4.131064 -1.160020 46 6 0 3.800809 1.219689 0.349004 47 6 0 5.060866 0.121830 2.085283 48 6 0 4.732194 -1.253445 1.506406 49 6 0 4.454705 -1.157129 0.011854 50 6 0 3.354742 -0.133178 -0.278161 51 1 0 4.691306 1.604827 -0.168927 52 1 0 3.844950 -1.650695 2.001875 53 1 0 5.363801 -0.822100 -0.509011 54 1 0 3.235600 -0.021993 -1.354156 55 1 0 5.020781 0.109238 3.176086 56 8 0 4.084698 1.094322 1.730635 57 8 0 6.341754 0.456701 1.595238 58 1 0 6.753364 1.103738 2.192567 59 8 0 5.759085 -2.193498 1.770970 60 1 0 6.597655 -1.792144 1.473616 61 8 0 4.069911 -2.426874 -0.494990 62 1 0 4.666581 -3.086408 -0.093188 63 6 0 2.698132 2.272682 0.242994 64 8 0 2.432340 2.826682 -0.969309 65 8 0 2.034665 2.641098 1.185030 66 6 0 3.276391 2.681760 -2.124808 67 1 0 4.229217 3.200035 -1.974313 68 1 0 3.454776 1.641074 -2.391406 69 1 0 2.735375 3.163486 -2.939580 70 19 0 -0.759054 1.782145 0.922734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1351664 0.0583660 0.0570353 Leave Link 202 at Thu Oct 23 01:49:02 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5987.4236883240 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= 70 NActive= 70 NUniq= 70 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 01:49:02 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= 668 RedAO= T EigKep= 1.02D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 649 649 650 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 01:49:03 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 01:49:03 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= -0.002491 0.019298 -0.009838 Rot= 0.999999 0.001079 -0.001130 0.000306 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= -2771.80105518456 Leave Link 401 at Thu Oct 23 01:49:15 2014, MaxMem= 1048576000 cpu: 96.4 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 870000000 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= -2771.91398236778 DIIS: error= 3.77D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.91398236778 IErMin= 1 ErrMin= 3.77D-03 ErrMax= 3.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-02 BMatP= 3.91D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.77D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.920 Goal= None Shift= 0.000 GapD= 0.920 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.16D-04 MaxDP=2.71D-02 OVMax= 3.56D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.16D-04 CP: 9.99D-01 E= -2771.98090676830 Delta-E= -0.066924400520 Rises=F Damp=F DIIS: error= 7.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.98090676830 IErMin= 2 ErrMin= 7.18D-04 ErrMax= 7.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 3.91D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.18D-03 Coeff-Com: -0.160D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.159D-01 0.102D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=9.62D-03 DE=-6.69D-02 OVMax= 1.28D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.38D-04 CP: 9.99D-01 1.02D+00 E= -2771.97962392229 Delta-E= 0.001282846017 Rises=F Damp=F DIIS: error= 1.11D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.98090676830 IErMin= 2 ErrMin= 7.18D-04 ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-03 BMatP= 1.42D-03 IDIUse=3 WtCom= 2.31D-01 WtEn= 7.69D-01 Coeff-Com: -0.422D-01 0.656D+00 0.387D+00 Coeff-En: 0.000D+00 0.656D+00 0.344D+00 Coeff: -0.974D-02 0.656D+00 0.354D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=8.03D-05 MaxDP=5.90D-03 DE= 1.28D-03 OVMax= 1.01D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.75D-05 CP: 9.99D-01 1.05D+00 4.66D-01 E= -2771.98232028118 Delta-E= -0.002696358893 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.98232028118 IErMin= 4 ErrMin= 1.96D-04 ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-05 BMatP= 1.42D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: -0.210D-01 0.258D+00 0.167D+00 0.596D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.210D-01 0.257D+00 0.167D+00 0.597D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=1.49D-03 DE=-2.70D-03 OVMax= 2.29D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.41D-05 CP: 9.99D-01 1.06D+00 4.68D-01 7.17D-01 E= -2771.98234921309 Delta-E= -0.000028931910 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.98234921309 IErMin= 5 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-05 BMatP= 6.65D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: -0.704D-02 0.700D-01 0.501D-01 0.410D+00 0.477D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.337D+00 0.663D+00 Coeff: -0.703D-02 0.699D-01 0.500D-01 0.410D+00 0.477D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=7.30D-06 MaxDP=7.15D-04 DE=-2.89D-05 OVMax= 1.09D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.84D-06 CP: 9.99D-01 1.06D+00 4.69D-01 8.13D-01 6.02D-01 E= -2771.98237286323 Delta-E= -0.000023650142 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.98237286323 IErMin= 6 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-07 BMatP= 3.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.647D-02 0.626D-02 0.118D+00 0.194D+00 0.677D+00 Coeff: -0.111D-02 0.647D-02 0.626D-02 0.118D+00 0.194D+00 0.677D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=8.98D-05 DE=-2.37D-05 OVMax= 1.77D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 9.99D-01 1.06D+00 4.71D-01 8.29D-01 6.31D-01 CP: 7.64D-01 E= -2771.98237328206 Delta-E= -0.000000418830 Rises=F Damp=F DIIS: error= 7.63D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.98237328206 IErMin= 7 ErrMin= 7.63D-06 ErrMax= 7.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 6.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.650D-04-0.356D-02-0.143D-02 0.259D-01 0.642D-01 0.388D+00 Coeff-Com: 0.527D+00 Coeff: 0.650D-04-0.356D-02-0.143D-02 0.259D-01 0.642D-01 0.388D+00 Coeff: 0.527D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=6.69D-07 MaxDP=6.17D-05 DE=-4.19D-07 OVMax= 1.29D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.21D-07 CP: 9.99D-01 1.06D+00 4.71D-01 8.30D-01 6.37D-01 CP: 8.14D-01 6.15D-01 E= -2771.98237340008 Delta-E= -0.000000118021 Rises=F Damp=F DIIS: error= 3.00D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.98237340008 IErMin= 8 ErrMin= 3.00D-06 ErrMax= 3.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.309D-02-0.162D-02 0.241D-02 0.185D-01 0.165D+00 Coeff-Com: 0.326D+00 0.493D+00 Coeff: 0.172D-03-0.309D-02-0.162D-02 0.241D-02 0.185D-01 0.165D+00 Coeff: 0.326D+00 0.493D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=2.05D-05 DE=-1.18D-07 OVMax= 4.93D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 9.99D-01 1.06D+00 4.71D-01 8.30D-01 6.39D-01 CP: 8.24D-01 6.74D-01 5.96D-01 E= -2771.98237341869 Delta-E= -0.000000018608 Rises=F Damp=F DIIS: error= 9.02D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.98237341869 IErMin= 9 ErrMin= 9.02D-07 ErrMax= 9.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 2.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.784D-04-0.117D-02-0.627D-03-0.169D-02 0.245D-02 0.397D-01 Coeff-Com: 0.109D+00 0.271D+00 0.582D+00 Coeff: 0.784D-04-0.117D-02-0.627D-03-0.169D-02 0.245D-02 0.397D-01 Coeff: 0.109D+00 0.271D+00 0.582D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=7.79D-08 MaxDP=5.45D-06 DE=-1.86D-08 OVMax= 9.93D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.71D-08 CP: 9.99D-01 1.06D+00 4.71D-01 8.30D-01 6.40D-01 CP: 8.29D-01 6.79D-01 6.55D-01 7.38D-01 E= -2771.98237342005 Delta-E= -0.000000001361 Rises=F Damp=F DIIS: error= 4.66D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.98237342005 IErMin=10 ErrMin= 4.66D-07 ErrMax= 4.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-10 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-04-0.278D-03-0.151D-03-0.130D-02-0.906D-03 0.174D-02 Coeff-Com: 0.204D-01 0.926D-01 0.339D+00 0.549D+00 Coeff: 0.240D-04-0.278D-03-0.151D-03-0.130D-02-0.906D-03 0.174D-02 Coeff: 0.204D-01 0.926D-01 0.339D+00 0.549D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=2.24D-06 DE=-1.36D-09 OVMax= 3.75D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 9.99D-01 1.06D+00 4.71D-01 8.30D-01 6.40D-01 CP: 8.28D-01 6.82D-01 6.73D-01 7.99D-01 7.18D-01 E= -2771.98237342007 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.98237342007 IErMin=11 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-11 BMatP= 2.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-05 0.271D-04 0.122D-04-0.517D-03-0.968D-03-0.573D-02 Coeff-Com: -0.542D-02 0.133D-01 0.115D+00 0.331D+00 0.553D+00 Coeff: 0.144D-05 0.271D-04 0.122D-04-0.517D-03-0.968D-03-0.573D-02 Coeff: -0.542D-02 0.133D-01 0.115D+00 0.331D+00 0.553D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=8.20D-07 DE=-1.82D-11 OVMax= 1.65D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.83D-09 CP: 9.99D-01 1.06D+00 4.71D-01 8.31D-01 6.40D-01 CP: 8.28D-01 6.83D-01 6.74D-01 8.21D-01 7.80D-01 CP: 7.32D-01 E= -2771.98237341998 Delta-E= 0.000000000085 Rises=F Damp=F DIIS: error= 6.35D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2771.98237342007 IErMin=12 ErrMin= 6.35D-08 ErrMax= 6.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-12 BMatP= 4.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-05 0.443D-04 0.217D-04-0.153D-03-0.454D-03-0.351D-02 Coeff-Com: -0.550D-02-0.305D-02 0.277D-01 0.134D+00 0.334D+00 0.517D+00 Coeff: -0.157D-05 0.443D-04 0.217D-04-0.153D-03-0.454D-03-0.351D-02 Coeff: -0.550D-02-0.305D-02 0.277D-01 0.134D+00 0.334D+00 0.517D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=3.39D-07 DE= 8.55D-11 OVMax= 7.51D-07 SCF Done: E(RB3LYP) = -2771.98237342 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0071 KE= 2.752304635548D+03 PE=-1.845519808567D+04 EE= 6.943487388375D+03 Leave Link 502 at Thu Oct 23 01:52:44 2014, MaxMem= 1048576000 cpu: 1665.0 (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 01:52:45 2014, MaxMem= 1048576000 cpu: 3.6 (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 01:52:45 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 01:53:39 2014, MaxMem= 1048576000 cpu: 432.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.24709971D-01 4.08983239D-02-8.21146022D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002685939 0.001008592 -0.001308661 2 6 0.004639575 0.005203878 0.004748219 3 6 0.002102456 -0.003129639 -0.003383259 4 6 -0.002428614 0.002096988 0.001403952 5 6 -0.000364810 -0.000701281 -0.001967329 6 1 -0.000156684 0.000444402 0.002411308 7 1 0.001571029 0.000723192 -0.000223808 8 1 0.001293964 0.001357029 0.000377357 9 1 0.002492538 -0.000810406 -0.001515225 10 8 -0.006547256 -0.006119986 -0.001485420 11 8 -0.002148926 0.003459667 0.000975862 12 8 -0.003007379 -0.000196518 -0.001404205 13 1 0.001423992 -0.000149834 0.001422411 14 8 -0.001575024 -0.002310839 -0.000196526 15 1 0.001907124 0.000814251 -0.000634937 16 6 -0.000390003 -0.000726572 0.004109709 17 8 0.003783012 0.002200137 -0.003121788 18 8 0.002088359 0.000936595 0.000028071 19 6 -0.002594993 -0.002407959 -0.000039973 20 1 0.000644427 0.000505889 0.000200648 21 1 0.000554084 0.000803684 0.000060265 22 1 0.000292842 0.000586034 0.000203281 23 6 0.005910316 -0.003556491 0.001824851 24 6 0.006016533 0.001035874 0.002771172 25 6 -0.001185843 0.000297883 -0.001621746 26 6 -0.002522270 -0.002842022 0.003845091 27 6 0.001238532 -0.002686639 -0.004532197 28 1 -0.001019645 -0.000059240 -0.001316781 29 1 0.000129072 -0.000627593 0.000114925 30 1 0.001980290 -0.000720712 -0.001306888 31 1 -0.002177814 0.001148527 -0.000194519 32 1 -0.001525515 -0.000024642 -0.000294241 33 8 -0.003953028 0.003107903 0.006182186 34 8 -0.003209596 -0.002624977 -0.000770113 35 8 0.005673276 0.003424516 0.000903978 36 1 -0.002786636 -0.004067397 0.000594618 37 8 0.001330833 -0.001501614 -0.000485388 38 1 -0.000520303 0.001765124 0.000167842 39 6 -0.006895614 0.008374812 0.000745118 40 8 0.006528672 -0.000488921 -0.016718033 41 8 0.002769789 -0.003244876 -0.004844070 42 6 -0.003800865 0.002673250 -0.003946556 43 1 -0.001086866 0.000749909 -0.000556411 44 1 -0.000436375 -0.000488738 -0.000099712 45 1 -0.000063831 -0.000392895 0.001021612 46 6 0.003417879 0.002597667 -0.000014588 47 6 -0.001953223 0.006600037 -0.003891773 48 6 0.000732957 -0.002330451 0.004330225 49 6 -0.000108092 -0.002700948 -0.002101033 50 6 -0.000007052 0.003432571 0.001540006 51 1 0.000420873 -0.003848419 -0.002408267 52 1 -0.002310409 0.001527499 -0.000082013 53 1 0.001174578 0.001888957 0.000778329 54 1 -0.004009111 -0.001300806 -0.002547004 55 1 0.002710437 -0.000600062 0.001218919 56 8 -0.001975397 -0.004180821 0.002550927 57 8 0.002388321 0.000100258 0.002697045 58 1 -0.001332599 -0.000211038 -0.002017040 59 8 0.002023710 -0.002366343 -0.003912647 60 1 -0.001699846 0.001127038 0.002655735 61 8 -0.002280569 -0.000917560 -0.003255911 62 1 -0.000668892 0.001739115 -0.000297039 63 6 -0.002129036 0.008675042 -0.007049349 64 8 0.001603890 -0.004423612 0.003921340 65 8 -0.006762769 -0.005240231 0.000581049 66 6 0.001656358 0.002692279 0.000552215 67 1 -0.000135018 -0.000262536 0.000368397 68 1 -0.000386053 -0.001471540 -0.000192233 69 1 -0.000185439 0.000499531 0.000392387 70 19 0.008527619 -0.003863971 0.024037634 ------------------------------------------------------------------- Cartesian Forces: Max 0.024037634 RMS 0.003393905 Leave Link 716 at Thu Oct 23 01:53:39 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 0.014553740 RMS 0.003023749 Search for a local minimum. Step number 5 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30237D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.41D-02 DEPred=-2.23D-02 R= 6.35D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 4.2426D-01 1.1770D+00 Trust test= 6.35D-01 RLast= 3.92D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00311 0.00360 0.00499 0.00521 Eigenvalues --- 0.00529 0.00688 0.00713 0.00749 0.00919 Eigenvalues --- 0.00955 0.01080 0.01088 0.01246 0.01265 Eigenvalues --- 0.01396 0.01431 0.01495 0.01544 0.01547 Eigenvalues --- 0.01573 0.01586 0.01589 0.01596 0.01613 Eigenvalues --- 0.01632 0.01662 0.01702 0.01711 0.01837 Eigenvalues --- 0.02081 0.02184 0.02318 0.02466 0.02600 Eigenvalues --- 0.02868 0.03214 0.03232 0.03424 0.03874 Eigenvalues --- 0.03959 0.04053 0.04398 0.04470 0.04699 Eigenvalues --- 0.04736 0.04751 0.04829 0.04858 0.04891 Eigenvalues --- 0.04936 0.04975 0.05013 0.05261 0.05389 Eigenvalues --- 0.05435 0.05682 0.05822 0.05891 0.05915 Eigenvalues --- 0.06326 0.06466 0.06582 0.06685 0.06788 Eigenvalues --- 0.06827 0.07098 0.07148 0.07192 0.07221 Eigenvalues --- 0.07424 0.07728 0.07981 0.08343 0.09213 Eigenvalues --- 0.09339 0.09843 0.09988 0.10033 0.10172 Eigenvalues --- 0.10235 0.10776 0.10798 0.10907 0.11144 Eigenvalues --- 0.12186 0.13167 0.14100 0.14447 0.14985 Eigenvalues --- 0.15052 0.15434 0.15651 0.15865 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16051 0.16135 0.16655 0.16717 0.17489 Eigenvalues --- 0.17525 0.17846 0.18507 0.18844 0.19400 Eigenvalues --- 0.19613 0.19839 0.19948 0.20262 0.20417 Eigenvalues --- 0.20770 0.21918 0.23679 0.24153 0.24488 Eigenvalues --- 0.24646 0.24948 0.24985 0.25000 0.25000 Eigenvalues --- 0.25000 0.25076 0.25378 0.25629 0.26254 Eigenvalues --- 0.26352 0.26455 0.26707 0.26771 0.26896 Eigenvalues --- 0.26946 0.28282 0.29269 0.30640 0.30875 Eigenvalues --- 0.31297 0.31405 0.31503 0.31532 0.31548 Eigenvalues --- 0.31570 0.31591 0.31690 0.31772 0.31818 Eigenvalues --- 0.31977 0.32055 0.32096 0.32735 0.33519 Eigenvalues --- 0.33826 0.33976 0.34036 0.34124 0.34188 Eigenvalues --- 0.34208 0.34234 0.34406 0.34418 0.36484 Eigenvalues --- 0.39775 0.40118 0.41004 0.41186 0.41249 Eigenvalues --- 0.42130 0.42449 0.43198 0.43496 0.43723 Eigenvalues --- 0.44061 0.44209 0.44370 0.44457 0.44669 Eigenvalues --- 0.44830 0.45248 0.45356 0.45805 0.47512 Eigenvalues --- 0.52541 0.54321 0.55162 0.56739 0.57296 Eigenvalues --- 0.57618 0.57735 0.57818 0.58044 0.58176 Eigenvalues --- 0.94773 0.97764 1.00378 1.01293 RFO step: Lambda=-3.59433524D-02 EMin= 2.94930602D-03 Quartic linear search produced a step of 0.38302. Iteration 1 RMS(Cart)= 0.26557351 RMS(Int)= 0.01383671 Iteration 2 RMS(Cart)= 0.07084067 RMS(Int)= 0.00074886 Iteration 3 RMS(Cart)= 0.00155878 RMS(Int)= 0.00023883 Iteration 4 RMS(Cart)= 0.00000212 RMS(Int)= 0.00023883 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023883 ITry= 1 IFail=0 DXMaxC= 1.57D+00 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53112 0.00038 -0.00050 0.00288 0.00252 2.53364 R2 2.58563 0.00168 -0.00058 0.00814 0.00759 2.59322 R3 2.84449 0.00299 0.00460 0.01748 0.02209 2.86657 R4 2.90192 0.00038 -0.00452 0.00453 -0.00011 2.90180 R5 2.05300 0.00099 -0.00551 0.00932 0.00380 2.05680 R6 2.71186 -0.00307 0.00046 -0.01988 -0.01954 2.69231 R7 2.69320 -0.00269 0.00070 -0.01363 -0.01293 2.68027 R8 2.88514 0.00137 -0.00442 0.01319 0.00873 2.89387 R9 2.08539 0.00095 -0.00273 0.00737 0.00464 2.09003 R10 2.67013 -0.00005 0.00183 -0.00085 0.00098 2.67111 R11 2.84153 -0.00056 0.00111 0.00008 0.00132 2.84285 R12 2.06736 0.00146 -0.00500 0.00963 0.00463 2.07199 R13 2.69219 -0.00041 0.00368 -0.00582 -0.00214 2.69005 R14 2.05010 0.00079 -0.00251 0.00559 0.00308 2.05318 R15 2.70949 0.00124 0.00392 0.00256 0.00648 2.71598 R16 1.84222 -0.00185 0.00419 -0.01050 -0.00631 1.83591 R17 1.84155 -0.00202 0.00389 -0.01078 -0.00689 1.83466 R18 2.51898 -0.00400 -0.01009 -0.01294 -0.02303 2.49595 R19 2.30159 0.00210 -0.00067 -0.00050 -0.00117 2.30042 R20 2.72430 0.00106 0.00470 -0.00653 -0.00183 2.72247 R21 2.06776 -0.00046 -0.00065 -0.00182 -0.00246 2.06529 R22 2.06504 -0.00043 -0.00095 -0.00153 -0.00247 2.06256 R23 2.05839 -0.00003 -0.00117 0.00034 -0.00083 2.05756 R24 2.89783 -0.00059 -0.00116 0.00604 0.00481 2.90264 R25 2.07186 0.00078 -0.00442 0.00823 0.00381 2.07567 R26 2.70755 -0.00709 0.00482 -0.01259 -0.00778 2.69977 R27 2.87705 -0.00041 0.00296 0.01182 0.01478 2.89182 R28 2.89074 0.00058 -0.00363 0.00420 0.00058 2.89133 R29 2.07043 0.00082 -0.00521 0.00844 0.00323 2.07366 R30 2.71174 -0.00330 0.00322 -0.00996 -0.00669 2.70505 R31 2.66168 -0.01455 0.00354 -0.03157 -0.02803 2.63364 R32 2.93738 0.00104 -0.00500 0.00399 -0.00098 2.93640 R33 2.07271 0.00056 -0.00352 0.00723 0.00371 2.07642 R34 2.67017 0.00042 0.00018 -0.00121 -0.00104 2.66913 R35 2.92596 0.00372 -0.00467 0.01777 0.01307 2.93904 R36 2.07027 0.00163 -0.00451 0.01142 0.00691 2.07718 R37 2.68810 -0.00075 0.00256 -0.00573 -0.00316 2.68494 R38 2.05684 0.00146 -0.00557 0.01106 0.00549 2.06233 R39 2.70068 -0.00541 0.00379 -0.00673 -0.00294 2.69775 R40 1.85124 -0.00224 0.00377 -0.01231 -0.00854 1.84270 R41 1.83680 -0.00183 0.00386 -0.01002 -0.00616 1.83064 R42 2.57971 -0.00308 -0.01120 -0.00192 -0.01289 2.56682 R43 2.27630 0.00132 -0.00036 0.00271 0.00235 2.27865 R44 6.39339 0.00740 0.03722 0.13870 0.17536 6.56875 R45 2.72767 -0.00027 -0.00084 0.00483 0.00372 2.73139 R46 4.52858 0.01124 0.04326 0.13553 0.17932 4.70790 R47 2.06081 0.00040 -0.00071 0.00347 0.00276 2.06357 R48 2.06425 0.00036 -0.00037 0.00247 0.00210 2.06634 R49 2.06187 0.00032 -0.00150 0.00175 0.00024 2.06211 R50 6.19630 0.00730 0.02277 0.11701 0.13999 6.33630 R51 2.94128 -0.00499 0.00181 -0.00842 -0.00663 2.93465 R52 2.07833 0.00013 -0.00381 0.00520 0.00139 2.07972 R53 2.67596 0.00078 -0.00118 0.00477 0.00354 2.67949 R54 2.88821 0.00500 -0.00064 0.01565 0.01502 2.90323 R55 2.88733 0.00388 -0.00539 0.01962 0.01423 2.90156 R56 2.06285 0.00113 -0.00455 0.00864 0.00409 2.06694 R57 2.68874 -0.00005 0.00055 -0.00978 -0.00937 2.67937 R58 2.66777 0.00070 0.00154 -0.00291 -0.00138 2.66639 R59 2.87832 0.00253 -0.00507 0.01674 0.01173 2.89005 R60 2.06188 0.00128 -0.00436 0.01012 0.00576 2.06764 R61 2.67795 0.00082 0.00314 -0.00129 0.00185 2.67980 R62 2.89227 -0.00445 -0.00278 -0.00455 -0.00719 2.88508 R63 2.07870 0.00118 -0.00375 0.00861 0.00485 2.08355 R64 2.68395 0.00133 0.00102 -0.00190 -0.00088 2.68307 R65 2.05652 0.00282 -0.00546 0.01930 0.01384 2.07036 R66 1.83691 -0.00194 0.00406 -0.01016 -0.00610 1.83081 R67 1.84450 -0.00180 0.00406 -0.01063 -0.00657 1.83792 R68 1.84425 -0.00171 0.00439 -0.01038 -0.00600 1.83825 R69 2.56839 -0.00620 -0.01100 -0.02494 -0.03594 2.53244 R70 2.28598 0.00257 -0.00283 0.00038 -0.00246 2.28353 R71 2.71792 -0.00049 0.00312 -0.01202 -0.00890 2.70902 R72 2.06935 -0.00019 -0.00044 -0.00109 -0.00153 2.06781 R73 2.05791 0.00139 -0.00131 0.00865 0.00734 2.06526 R74 2.06025 0.00002 -0.00095 0.00022 -0.00073 2.05952 A1 2.20144 0.00029 -0.00059 -0.00248 -0.00383 2.19760 A2 2.13879 0.00148 0.00230 0.00843 0.01028 2.14907 A3 1.93900 -0.00198 -0.00222 -0.01033 -0.01291 1.92609 A4 1.93856 -0.00088 -0.00045 0.00704 0.00658 1.94514 A5 1.94932 0.00070 -0.00367 -0.00022 -0.00450 1.94482 A6 1.98968 0.00203 -0.00056 0.01824 0.01770 2.00738 A7 1.84879 0.00098 0.00047 0.00446 0.00514 1.85394 A8 1.94635 0.00040 -0.00622 0.00632 -0.00022 1.94613 A9 1.78054 -0.00342 0.01129 -0.04031 -0.02868 1.75187 A10 1.96346 -0.00088 0.00190 -0.01154 -0.01005 1.95341 A11 1.86249 -0.00103 -0.00230 -0.00958 -0.01190 1.85058 A12 1.86465 0.00246 0.00191 0.02102 0.02318 1.88783 A13 1.89185 0.00115 -0.00253 0.00646 0.00391 1.89576 A14 1.95748 -0.00167 -0.00140 -0.00480 -0.00605 1.95143 A15 1.92163 -0.00003 0.00252 -0.00188 0.00062 1.92225 A16 1.91052 0.00109 0.00072 0.00816 0.00867 1.91919 A17 1.88581 -0.00112 -0.00537 -0.00756 -0.01290 1.87291 A18 1.94293 -0.00093 -0.00242 -0.00382 -0.00630 1.93663 A19 1.93750 -0.00107 -0.00021 -0.01380 -0.01409 1.92341 A20 1.98015 0.00106 0.00257 0.01098 0.01370 1.99385 A21 1.80287 0.00079 0.00445 0.00438 0.00879 1.81166 A22 2.11272 -0.00081 -0.00131 -0.00086 -0.00237 2.11035 A23 2.09942 -0.00024 -0.00208 -0.00246 -0.00453 2.09489 A24 2.07104 0.00104 0.00340 0.00328 0.00668 2.07772 A25 2.04870 -0.00056 0.00008 -0.00693 -0.00759 2.04111 A26 2.12972 0.01346 -0.00341 0.03783 0.03442 2.16414 A27 1.87405 -0.00127 -0.00147 -0.01070 -0.01216 1.86188 A28 1.89834 -0.00127 -0.00121 -0.01180 -0.01301 1.88533 A29 2.09690 0.00236 -0.00291 0.02707 0.02394 2.12084 A30 2.07710 -0.00143 -0.00413 0.01720 0.01284 2.08993 A31 2.10918 -0.00093 0.00706 -0.04439 -0.03755 2.07163 A32 2.10332 0.00131 -0.00015 -0.00063 -0.00078 2.10254 A33 1.93705 -0.00074 -0.00311 -0.00478 -0.00795 1.92910 A34 1.93262 -0.00098 -0.00259 -0.00651 -0.00915 1.92347 A35 1.83825 -0.00063 0.00159 -0.01508 -0.01355 1.82469 A36 1.92338 0.00081 0.00225 0.00740 0.00959 1.93297 A37 1.91338 0.00063 0.00056 0.00842 0.00892 1.92230 A38 1.91744 0.00088 0.00132 0.00998 0.01124 1.92867 A39 1.88971 -0.00109 -0.00135 -0.00034 -0.00154 1.88818 A40 1.96284 -0.00239 -0.00512 -0.01952 -0.02501 1.93783 A41 1.91748 0.00527 -0.00504 0.00785 0.00235 1.91983 A42 1.89305 0.00536 0.00596 0.04194 0.04805 1.94110 A43 1.86772 0.00026 -0.00352 0.00425 0.00073 1.86846 A44 1.92995 -0.00715 0.00918 -0.03179 -0.02279 1.90716 A45 1.86630 -0.00464 -0.00415 -0.01789 -0.02235 1.84395 A46 1.92588 0.00468 -0.00272 0.01184 0.00902 1.93491 A47 2.07495 0.00965 -0.00285 0.05074 0.04810 2.12304 A48 1.93100 0.00262 -0.00868 0.01476 0.00615 1.93715 A49 1.77944 0.00108 0.00539 0.00931 0.01460 1.79404 A50 1.87955 -0.01346 0.01244 -0.06757 -0.05492 1.82463 A51 1.87479 -0.00529 0.00023 -0.02459 -0.02464 1.85015 A52 1.88539 0.00114 0.00011 0.00641 0.00632 1.89171 A53 1.97823 0.00190 0.00092 0.01554 0.01645 1.99467 A54 1.90211 0.00037 -0.00593 -0.00760 -0.01357 1.88853 A55 1.86918 0.00409 -0.00219 0.01587 0.01399 1.88317 A56 1.95156 -0.00239 0.00631 -0.00738 -0.00118 1.95037 A57 1.98737 -0.00219 0.00234 -0.00821 -0.00607 1.98130 A58 1.86267 0.00064 -0.00705 -0.00367 -0.01068 1.85199 A59 1.95709 -0.00083 0.00392 -0.00700 -0.00295 1.95414 A60 1.85549 0.00059 -0.00012 0.00690 0.00687 1.86237 A61 1.86093 0.00200 -0.00368 0.01105 0.00729 1.86822 A62 1.93871 -0.00017 0.00471 0.00164 0.00626 1.94497 A63 1.82805 -0.00762 0.00609 -0.04155 -0.03543 1.79262 A64 1.99683 0.00287 -0.00489 0.00909 0.00387 2.00070 A65 1.92107 0.00129 -0.00198 0.00759 0.00559 1.92666 A66 1.90095 0.00239 0.00106 0.00064 0.00155 1.90250 A67 1.90761 0.00111 0.00044 0.01243 0.01286 1.92047 A68 1.90659 -0.00025 -0.00024 0.01038 0.01009 1.91668 A69 2.03725 -0.00107 0.00329 -0.00529 -0.00237 2.03488 A70 2.14947 -0.01142 0.00713 -0.03307 -0.02594 2.12354 A71 1.87040 -0.00300 -0.00071 -0.01524 -0.01594 1.85446 A72 1.89164 -0.00032 0.00252 -0.00664 -0.00412 1.88752 A73 1.99565 -0.00509 -0.00437 0.00383 -0.00149 1.99416 A74 2.15893 -0.00020 -0.00603 -0.00858 -0.01452 2.14440 A75 1.51313 -0.00829 -0.00912 -0.02679 -0.03494 1.47819 A76 2.12845 0.00529 0.01040 0.00450 0.01567 2.14411 A77 2.49109 0.00871 0.01505 0.04202 0.05653 2.54762 A78 2.02908 0.00265 0.00332 -0.00874 -0.00508 2.02400 A79 1.91025 0.00019 -0.00510 0.00190 -0.00315 1.90710 A80 1.94052 -0.00096 0.00291 -0.00153 0.00154 1.94205 A81 1.85321 0.00049 0.00155 -0.00215 -0.00079 1.85242 A82 1.90947 -0.00068 -0.00223 -0.00418 -0.00639 1.90307 A83 1.91295 0.00089 0.00234 0.00379 0.00612 1.91907 A84 2.54089 0.00135 0.00440 0.01574 0.02031 2.56120 A85 1.93666 0.00014 0.00061 0.00239 0.00292 1.93958 A86 1.75536 -0.00022 -0.00132 -0.00911 -0.01068 1.74468 A87 1.28061 -0.00172 -0.00392 -0.00865 -0.01228 1.26833 A88 1.92482 0.00211 0.00462 0.00867 0.01356 1.93838 A89 1.95374 -0.00086 -0.00237 -0.01463 -0.01721 1.93653 A90 1.94349 -0.00952 -0.00422 -0.04353 -0.04752 1.89597 A91 1.90515 -0.00114 0.00139 0.00746 0.00865 1.91380 A92 1.88624 0.00410 -0.00280 0.02571 0.02278 1.90902 A93 1.84763 0.00564 0.00332 0.01855 0.02096 1.86859 A94 1.93939 -0.00063 -0.00073 0.00028 -0.00038 1.93901 A95 1.95325 -0.00256 -0.00324 -0.00207 -0.00565 1.94760 A96 1.85165 0.00227 -0.00427 0.01705 0.01292 1.86457 A97 1.80469 0.00069 0.00470 0.00604 0.01084 1.81553 A98 1.96375 -0.00149 -0.00398 -0.01173 -0.01582 1.94794 A99 1.95394 0.00153 0.00772 -0.01071 -0.00289 1.95105 A100 1.93267 0.00072 0.00133 -0.00662 -0.00543 1.92724 A101 1.90772 -0.00197 0.00044 -0.00493 -0.00457 1.90315 A102 1.95032 0.00210 -0.00182 0.01132 0.00951 1.95984 A103 1.89701 0.00006 -0.00402 -0.00311 -0.00714 1.88987 A104 1.93601 -0.00207 -0.00217 -0.00505 -0.00713 1.92889 A105 1.83688 0.00109 0.00639 0.00873 0.01508 1.85196 A106 1.93817 -0.00191 0.00249 -0.00763 -0.00506 1.93312 A107 1.91062 0.00043 -0.00236 -0.00062 -0.00310 1.90751 A108 1.92089 0.00269 -0.00696 0.01604 0.00906 1.92995 A109 1.87598 -0.00024 -0.00150 -0.00374 -0.00528 1.87069 A110 1.91323 -0.00119 0.00512 -0.01032 -0.00518 1.90804 A111 1.90415 0.00017 0.00342 0.00601 0.00939 1.91354 A112 1.86565 -0.00938 0.00354 -0.04772 -0.04421 1.82145 A113 1.94011 0.00462 -0.00386 0.01488 0.01108 1.95119 A114 1.95091 0.00089 -0.00138 -0.00456 -0.00616 1.94474 A115 1.87464 0.00455 -0.00464 0.01319 0.00833 1.88297 A116 1.91875 0.00120 0.00171 0.00979 0.01117 1.92991 A117 1.91175 -0.00185 0.00447 0.01391 0.01816 1.92991 A118 2.02779 -0.00082 -0.00185 -0.01051 -0.01280 2.01499 A119 1.90581 0.00016 0.00197 -0.00012 0.00185 1.90767 A120 1.86807 -0.00185 -0.00582 -0.01361 -0.01944 1.84863 A121 1.86670 -0.00149 -0.00306 -0.01149 -0.01454 1.85216 A122 2.07578 -0.00207 -0.00827 0.00461 -0.00476 2.07101 A123 2.15497 0.00077 -0.00089 0.02509 0.02305 2.17802 A124 2.05242 0.00128 0.00919 -0.03020 -0.02208 2.03034 A125 2.16611 -0.00073 0.00096 -0.02387 -0.02291 2.14321 A126 1.93107 -0.00019 -0.00209 -0.00235 -0.00447 1.92660 A127 1.97045 -0.00054 -0.00068 -0.00790 -0.00862 1.96183 A128 1.83866 -0.00061 0.00091 -0.01435 -0.01349 1.82516 A129 1.92134 0.00050 0.00236 0.00629 0.00863 1.92996 A130 1.90220 0.00033 -0.00013 0.00833 0.00816 1.91036 A131 1.89714 0.00050 -0.00043 0.01004 0.00955 1.90669 A132 0.73175 -0.00074 -0.00473 -0.01736 -0.02138 0.71037 D1 -0.00667 -0.00054 0.00298 -0.00205 0.00089 -0.00578 D2 3.13697 0.00030 0.00301 0.01846 0.02146 -3.12475 D3 3.03077 -0.00346 -0.00444 -0.06011 -0.06480 2.96597 D4 -0.10878 -0.00261 -0.00441 -0.03960 -0.04422 -0.15300 D5 0.14597 0.00300 0.00606 0.05262 0.05863 0.20460 D6 -2.90155 0.00547 0.01258 0.10414 0.11611 -2.78544 D7 1.91416 0.00151 0.00690 0.03155 0.03863 1.95279 D8 -1.23218 0.00040 0.00008 0.00037 0.00031 -1.23187 D9 -1.31755 -0.00092 0.00052 -0.01844 -0.01779 -1.33534 D10 1.81929 -0.00203 -0.00630 -0.04962 -0.05610 1.76319 D11 2.99914 0.00171 0.00331 0.03459 0.03776 3.03690 D12 0.92657 0.00145 0.00679 0.03937 0.04603 0.97259 D13 -1.12873 0.00077 0.00407 0.03585 0.03982 -1.08891 D14 0.93936 0.00060 0.00542 0.02451 0.02990 0.96926 D15 -1.13321 0.00034 0.00890 0.02929 0.03817 -1.09504 D16 3.09467 -0.00034 0.00618 0.02578 0.03197 3.12664 D17 -1.06747 0.00317 -0.00610 0.06411 0.05810 -1.00937 D18 -3.14004 0.00291 -0.00262 0.06889 0.06637 -3.07367 D19 1.08784 0.00223 -0.00534 0.06538 0.06016 1.14800 D20 -0.60166 -0.00323 -0.00877 -0.06416 -0.07309 -0.67475 D21 -2.71447 -0.00318 -0.00640 -0.07546 -0.08180 -2.79627 D22 1.53033 -0.00253 -0.00445 -0.06694 -0.07137 1.45896 D23 -1.37061 0.00115 0.00551 -0.00243 0.00273 -1.36788 D24 0.84191 0.00196 -0.00099 0.02764 0.02663 0.86854 D25 2.80849 0.00147 0.00303 0.01444 0.01784 2.82633 D26 -0.78160 0.00181 0.00126 0.02300 0.02450 -0.75710 D27 1.33034 0.00048 -0.00187 0.00647 0.00470 1.33504 D28 -2.98482 0.00031 -0.00086 0.00548 0.00480 -2.98002 D29 1.27369 0.00076 -0.00208 0.00847 0.00644 1.28013 D30 -2.89756 -0.00057 -0.00521 -0.00806 -0.01336 -2.91091 D31 -0.92954 -0.00074 -0.00420 -0.00905 -0.01326 -0.94279 D32 -2.88425 0.00045 -0.00156 0.00744 0.00600 -2.87826 D33 -0.77231 -0.00089 -0.00469 -0.00909 -0.01380 -0.78611 D34 1.19571 -0.00106 -0.00368 -0.01008 -0.01370 1.18201 D35 -2.98730 0.00044 0.00011 0.00735 0.00762 -2.97968 D36 -0.82829 -0.00001 0.00291 0.00437 0.00717 -0.82112 D37 1.27983 0.00032 0.00051 0.00806 0.00853 1.28836 D38 0.33842 -0.00150 -0.00708 -0.03085 -0.03792 0.30050 D39 -2.80518 -0.00234 -0.00711 -0.05103 -0.05831 -2.86349 D40 -1.74188 -0.00015 -0.00075 -0.01814 -0.01879 -1.76068 D41 1.39770 -0.00098 -0.00078 -0.03833 -0.03918 1.35851 D42 2.52025 -0.00110 -0.00782 -0.02145 -0.02909 2.49116 D43 -0.62335 -0.00193 -0.00786 -0.04163 -0.04948 -0.67283 D44 1.19307 0.00116 0.00280 0.01369 0.01647 1.20955 D45 -0.97122 -0.00037 0.00178 -0.00255 -0.00068 -0.97190 D46 -3.07039 -0.00014 -0.00209 0.00557 0.00341 -3.06698 D47 2.78499 0.00103 0.01367 0.04151 0.05520 2.84019 D48 -1.41815 0.00049 0.01637 0.01965 0.03599 -1.38216 D49 0.73628 0.00329 0.01077 0.04604 0.05682 0.79309 D50 0.02130 -0.00099 -0.00461 -0.02603 -0.03031 -0.00901 D51 -3.11546 0.00014 0.00225 0.00556 0.00748 -3.10798 D52 -0.96767 0.00010 0.00084 0.00076 0.00161 -0.96606 D53 1.17431 -0.00007 -0.00031 0.00234 0.00202 1.17633 D54 -3.03701 0.00010 0.00085 0.00205 0.00291 -3.03411 D55 -3.06371 0.00178 0.00178 -0.00506 -0.00320 -3.06691 D56 1.07600 0.00150 0.00351 0.00781 0.01139 1.08739 D57 -1.00581 -0.00027 0.00292 -0.01247 -0.00961 -1.01542 D58 1.12806 -0.00270 -0.00158 -0.04504 -0.04636 1.08169 D59 -1.01542 -0.00298 0.00015 -0.03216 -0.03177 -1.04719 D60 -3.09723 -0.00474 -0.00044 -0.05245 -0.05277 3.13319 D61 -1.02962 0.00437 -0.00609 0.00414 -0.00191 -1.03152 D62 3.11010 0.00409 -0.00436 0.01702 0.01268 3.12278 D63 1.02829 0.00232 -0.00495 -0.00327 -0.00832 1.01997 D64 0.35195 0.00360 0.00402 0.03773 0.04145 0.39340 D65 -1.73753 0.00287 0.00486 0.02230 0.02739 -1.71014 D66 2.50267 0.00343 0.00066 0.01035 0.01139 2.51406 D67 1.94253 -0.00049 0.01036 0.03405 0.04401 1.98654 D68 -1.18041 -0.00068 0.01060 0.04835 0.05872 -1.12169 D69 1.55740 0.00226 0.01568 0.07235 0.08851 1.64591 D70 -2.29280 0.00116 0.00394 0.04021 0.04385 -2.24895 D71 0.86744 0.00097 0.00418 0.05451 0.05856 0.92600 D72 -2.67793 0.00391 0.00926 0.07851 0.08835 -2.58958 D73 -0.23425 0.00384 0.01396 0.07567 0.08928 -0.14497 D74 2.92599 0.00365 0.01420 0.08997 0.10399 3.02998 D75 -0.61938 0.00659 0.01928 0.11396 0.13378 -0.48559 D76 0.97173 -0.00062 -0.01465 -0.01480 -0.02945 0.94228 D77 -1.07773 0.00116 -0.00786 0.00380 -0.00400 -1.08173 D78 3.03291 0.00208 -0.01667 -0.00220 -0.01896 3.01395 D79 -1.12941 -0.00364 0.00019 -0.02852 -0.02834 -1.15775 D80 3.10431 -0.00186 0.00697 -0.00992 -0.00289 3.10143 D81 0.93177 -0.00094 -0.00183 -0.01592 -0.01785 0.91391 D82 2.97072 0.00297 -0.01251 0.01358 0.00096 2.97168 D83 0.92126 0.00474 -0.00572 0.03217 0.02642 0.94767 D84 -1.25129 0.00566 -0.01453 0.02617 0.01145 -1.23984 D85 0.73942 0.00101 -0.00516 -0.00374 -0.00907 0.73035 D86 -1.32243 0.00219 0.00742 0.00179 0.00912 -1.31331 D87 3.02977 0.00670 -0.00139 0.01906 0.01759 3.04736 D88 1.17311 0.00940 -0.01189 0.12363 0.11097 1.28407 D89 -3.06491 0.00939 -0.01463 0.13441 0.12004 -2.94487 D90 -1.03216 0.00751 -0.01718 0.12855 0.11189 -0.92027 D91 0.42801 0.00172 0.00620 0.02183 0.02768 0.45569 D92 2.46965 0.00163 0.00280 0.02331 0.02588 2.49553 D93 -1.68693 0.00134 0.00637 0.01866 0.02479 -1.66214 D94 2.46654 0.00038 0.00332 0.01202 0.01530 2.48184 D95 -1.77501 0.00029 -0.00009 0.01351 0.01350 -1.76150 D96 0.35160 0.00000 0.00348 0.00886 0.01242 0.36402 D97 -1.70255 0.00012 0.00622 0.00818 0.01429 -1.68826 D98 0.33909 0.00003 0.00281 0.00967 0.01249 0.35158 D99 2.46570 -0.00026 0.00638 0.00502 0.01140 2.47710 D100 1.34493 0.00372 0.00780 0.06562 0.07345 1.41838 D101 -2.87382 0.00096 0.00719 0.05471 0.06188 -2.81194 D102 -0.79129 0.00262 0.00224 0.05118 0.05342 -0.73787 D103 -1.47068 0.00466 -0.00727 0.04291 0.03572 -1.43496 D104 0.56787 -0.00153 -0.00185 -0.00333 -0.00529 0.56258 D105 2.65031 0.00108 -0.00083 0.01822 0.01740 2.66771 D106 2.76671 0.00471 0.00015 0.04751 0.04775 2.81446 D107 -1.47793 -0.00148 0.00556 0.00127 0.00674 -1.47118 D108 0.60452 0.00113 0.00658 0.02283 0.02943 0.63395 D109 0.69699 0.00362 -0.00341 0.03668 0.03329 0.73028 D110 2.73554 -0.00257 0.00200 -0.00956 -0.00772 2.72782 D111 -1.46520 0.00004 0.00302 0.01200 0.01497 -1.45023 D112 -1.25736 -0.00060 0.00234 0.00218 0.00441 -1.25294 D113 2.83961 0.00129 -0.00057 0.00928 0.00884 2.84846 D114 0.82518 -0.00046 -0.00080 -0.00605 -0.00687 0.81830 D115 2.29366 -0.00320 -0.03684 -0.08047 -0.11704 2.17661 D116 -1.94877 -0.00078 -0.04239 -0.08473 -0.12714 -2.07592 D117 0.19338 0.00081 -0.04039 -0.05922 -0.09987 0.09351 D118 2.77731 0.00579 0.02176 0.10906 0.13072 2.90803 D119 -0.38258 0.00592 0.02135 0.09488 0.11566 -0.26692 D120 2.70524 0.00312 0.01410 0.08825 0.10253 2.80777 D121 -1.00652 0.00009 0.00693 0.08519 0.09237 -0.91414 D122 -0.70904 0.00138 -0.00066 -0.00745 -0.00850 -0.71754 D123 1.40245 0.00003 -0.00495 -0.01241 -0.01759 1.38486 D124 -2.77248 -0.00003 -0.00164 -0.01172 -0.01365 -2.78613 D125 -0.87105 -0.00107 0.00118 -0.00664 -0.00524 -0.87629 D126 1.75579 -0.00017 0.00215 -0.00447 -0.00232 1.75347 D127 -2.62657 -0.00013 0.00272 -0.00050 0.00247 -2.62410 D128 -3.04534 0.00169 -0.00676 -0.01562 -0.02244 -3.06779 D129 1.15427 -0.00114 -0.00169 -0.01466 -0.01644 1.13783 D130 -0.92461 -0.00227 -0.00531 -0.04466 -0.05007 -0.97468 D131 1.11309 0.00224 -0.01016 -0.02123 -0.03109 1.08200 D132 -0.97048 -0.00058 -0.00508 -0.02027 -0.02508 -0.99556 D133 -3.04936 -0.00171 -0.00870 -0.05027 -0.05871 -3.10807 D134 -0.95138 0.00203 -0.00993 -0.00595 -0.01617 -0.96755 D135 -3.03495 -0.00079 -0.00486 -0.00499 -0.01016 -3.04512 D136 1.16935 -0.00192 -0.00848 -0.03499 -0.04380 1.12556 D137 0.98253 0.00234 0.00995 0.03337 0.04318 1.02571 D138 -1.15348 0.00103 0.00471 0.02694 0.03156 -1.12192 D139 3.10317 -0.00616 0.00557 -0.01641 -0.01126 3.09192 D140 -1.27536 -0.00298 -0.01585 -0.09678 -0.11250 -1.38785 D141 1.85858 -0.00599 -0.02487 -0.17705 -0.20224 1.65633 D142 0.84127 -0.00356 -0.01461 -0.09614 -0.11079 0.73048 D143 -2.30798 -0.00658 -0.02362 -0.17641 -0.20054 -2.50852 D144 2.88060 -0.00003 -0.01265 -0.06561 -0.07766 2.80294 D145 -0.26865 -0.00304 -0.02166 -0.14589 -0.16741 -0.43606 D146 2.89953 0.00069 0.00419 0.01760 0.02173 2.92126 D147 0.81014 0.00142 0.00806 0.02867 0.03668 0.84682 D148 -1.21590 0.00007 0.00103 0.01438 0.01535 -1.20055 D149 0.89179 0.00180 0.00081 0.01119 0.01200 0.90379 D150 -1.19760 0.00253 0.00468 0.02227 0.02694 -1.17066 D151 3.05954 0.00118 -0.00236 0.00798 0.00562 3.06516 D152 -1.24402 -0.00005 -0.00395 0.01438 0.01044 -1.23358 D153 2.94977 0.00069 -0.00008 0.02545 0.02539 2.97516 D154 0.92373 -0.00067 -0.00712 0.01116 0.00406 0.92779 D155 -0.92993 -0.00345 -0.00631 -0.03580 -0.04213 -0.97207 D156 -3.01865 -0.00183 -0.00664 -0.03872 -0.04530 -3.06395 D157 1.14637 -0.00127 -0.00864 -0.02276 -0.03149 1.11488 D158 -2.73083 -0.00104 -0.00220 -0.02220 -0.02456 -2.75539 D159 -0.60671 -0.00120 -0.00846 -0.01748 -0.02597 -0.63268 D160 1.41699 -0.00029 -0.00006 -0.02452 -0.02440 1.39259 D161 -0.95668 0.00248 -0.00132 0.01535 0.01405 -0.94263 D162 1.11196 0.00129 -0.00312 0.00568 0.00257 1.11454 D163 -3.07848 0.00343 -0.00477 0.02259 0.01786 -3.06062 D164 1.13912 0.00053 -0.00252 0.00328 0.00075 1.13988 D165 -3.07542 -0.00066 -0.00431 -0.00639 -0.01073 -3.08614 D166 -0.98267 0.00148 -0.00596 0.01052 0.00456 -0.97812 D167 -3.13259 0.00073 0.00164 0.00919 0.01083 -3.12176 D168 -1.06395 -0.00046 -0.00015 -0.00048 -0.00065 -1.06459 D169 1.02880 0.00169 -0.00180 0.01643 0.01464 1.04343 D170 -0.90577 0.00104 0.00814 0.04266 0.05091 -0.85487 D171 1.26011 0.00198 0.00692 0.03858 0.04548 1.30559 D172 -2.97450 0.00163 0.00474 0.03734 0.04198 -2.93251 D173 -1.06074 0.00384 0.00170 0.04061 0.04232 -1.01842 D174 0.97452 -0.00224 0.00105 -0.00089 0.00003 0.97455 D175 3.05788 0.00082 0.00293 0.02633 0.02918 3.08706 D176 3.13302 0.00458 0.00404 0.04814 0.05224 -3.09792 D177 -1.11491 -0.00150 0.00340 0.00664 0.00995 -1.10496 D178 0.96846 0.00156 0.00528 0.03386 0.03910 1.00756 D179 1.06554 0.00517 -0.00197 0.04880 0.04690 1.11244 D180 3.10080 -0.00091 -0.00262 0.00730 0.00461 3.10541 D181 -1.09902 0.00215 -0.00074 0.03452 0.03376 -1.06526 D182 -0.74888 -0.00123 0.00302 -0.00581 -0.00279 -0.75167 D183 -2.88548 0.00018 0.00102 0.00004 0.00105 -2.88443 D184 1.34777 0.00106 -0.00201 0.00699 0.00499 1.35277 D185 -0.21211 -0.00284 -0.00965 -0.06434 -0.07313 -0.28524 D186 2.93669 0.00000 -0.00124 0.01099 0.00889 2.94558 D187 -1.17669 0.00069 0.00303 0.01671 0.01975 -1.15694 D188 0.98545 0.00080 0.00403 0.01735 0.02136 1.00680 D189 3.05326 0.00074 0.00372 0.01621 0.01995 3.07321 Item Value Threshold Converged? Maximum Force 0.014554 0.000450 NO RMS Force 0.003024 0.000300 NO Maximum Displacement 1.571249 0.001800 NO RMS Displacement 0.329167 0.001200 NO Predicted change in Energy=-2.266371D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:53:39 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.383739 0.207539 1.545235 2 6 0 -3.072088 -1.495532 -0.094071 3 6 0 -4.383723 -1.003039 -0.722589 4 6 0 -4.525980 0.518894 -0.629977 5 6 0 -4.111977 0.991163 0.737025 6 1 0 -5.197348 -1.470044 -0.136796 7 1 0 -3.872706 0.954773 -1.395123 8 1 0 -4.393658 1.990332 1.057630 9 1 0 -3.026214 -2.582697 -0.069329 10 8 0 -2.946945 -1.061023 1.256981 11 8 0 -1.893281 -0.937951 -0.651926 12 8 0 -4.427366 -1.454027 -2.061490 13 1 0 -5.183772 -1.011053 -2.480396 14 8 0 -5.830489 0.933157 -1.021163 15 1 0 -6.456691 0.634800 -0.341884 16 6 0 -2.752663 0.703137 2.832553 17 8 0 -3.171745 0.284027 4.012906 18 8 0 -1.809060 1.470825 2.786102 19 6 0 -4.258413 -0.656812 4.110408 20 1 0 -5.140622 -0.278930 3.587571 21 1 0 -3.955808 -1.625288 3.708202 22 1 0 -4.459231 -0.733024 5.177824 23 6 0 -0.377421 -0.198571 -2.249374 24 6 0 0.933522 -1.183053 -0.451291 25 6 0 0.971970 -2.452982 -1.303804 26 6 0 -0.480858 -2.674288 -1.808625 27 6 0 -1.313838 -1.363823 -1.896320 28 1 0 0.060698 -0.397937 -3.236682 29 1 0 1.242463 -3.297729 -0.655282 30 1 0 -0.391995 -3.061390 -2.833557 31 1 0 -2.086618 -1.467024 -2.659985 32 1 0 0.148117 -1.351973 0.296202 33 8 0 0.637133 -0.037282 -1.256537 34 8 0 2.021317 -0.791822 0.327128 35 8 0 1.815918 -2.369119 -2.433281 36 1 0 2.720734 -2.537248 -2.110968 37 8 0 -1.202111 -3.571152 -0.975485 38 1 0 -0.852029 -4.463096 -1.118048 39 6 0 -1.179033 1.099561 -2.367908 40 8 0 -0.887304 2.024380 -1.416805 41 8 0 -2.023163 1.272656 -3.211387 42 6 0 -1.386742 3.359176 -1.657714 43 1 0 -1.254432 3.608504 -2.712597 44 1 0 -2.447169 3.437958 -1.402866 45 1 0 -0.782973 4.025141 -1.039069 46 6 0 3.390027 1.120696 0.462559 47 6 0 4.704427 0.136628 2.209751 48 6 0 4.645372 -1.244749 1.542007 49 6 0 4.431032 -1.100136 0.034676 50 6 0 3.202235 -0.242437 -0.257345 51 1 0 4.238684 1.678379 0.038344 52 1 0 3.802295 -1.805772 1.956299 53 1 0 5.299789 -0.586408 -0.409172 54 1 0 3.083310 -0.094832 -1.336411 55 1 0 4.633421 0.051289 3.297879 56 8 0 3.588656 0.936034 1.854307 57 8 0 5.921535 0.730320 1.813421 58 1 0 6.167536 1.414513 2.453721 59 8 0 5.802536 -2.020346 1.807331 60 1 0 6.560838 -1.441861 1.616913 61 8 0 4.269413 -2.374123 -0.570904 62 1 0 4.942000 -2.951153 -0.169749 63 6 0 2.104204 1.944866 0.296177 64 8 0 1.898055 2.587654 -0.861505 65 8 0 1.203196 1.986781 1.100314 66 6 0 2.943333 2.829274 -1.812341 67 1 0 3.683311 3.520651 -1.397866 68 1 0 3.424406 1.906434 -2.146015 69 1 0 2.441501 3.298909 -2.658143 70 19 0 -0.292301 1.572037 0.959746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1387686 0.0650807 0.0616850 Leave Link 202 at Thu Oct 23 01:53:39 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 6159.7064429077 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= 70 NActive= 70 NUniq= 70 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 01:53:39 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= 668 RedAO= T EigKep= 1.02D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 632 640 641 641 647 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 01:53:41 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 01:53:41 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.035924 -0.083435 -0.050895 Rot= 0.999997 0.001383 0.000640 0.001897 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= -2771.48753595992 Leave Link 401 at Thu Oct 23 01:53:54 2014, MaxMem= 1048576000 cpu: 99.7 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 910000000 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= -2771.20197530761 DIIS: error= 1.11D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.20197530761 IErMin= 1 ErrMin= 1.11D-02 ErrMax= 1.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-01 BMatP= 2.58D-01 IDIUse=3 WtCom= 8.89D-01 WtEn= 1.11D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.05D-03 MaxDP=1.13D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.04D-03 CP: 9.88D-01 E= -2770.84030285590 Delta-E= 0.361672451701 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.61D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2771.20197530761 IErMin= 1 ErrMin= 1.11D-02 ErrMax= 1.61D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D+00 BMatP= 2.58D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.813D+00 0.187D+00 Coeff: 0.813D+00 0.187D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.48D-03 MaxDP=1.30D-01 DE= 3.62D-01 OVMax= 1.34D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.21D-03 CP: 9.92D-01 4.13D-01 E= -2771.59295562055 Delta-E= -0.752652764648 Rises=F Damp=F DIIS: error= 4.12D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.59295562055 IErMin= 3 ErrMin= 4.12D-03 ErrMax= 4.12D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.17D-02 BMatP= 2.58D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-01 0.211D+00 0.774D+00 Coeff: 0.146D-01 0.211D+00 0.774D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=4.66D-04 MaxDP=3.77D-02 DE=-7.53D-01 OVMax= 4.43D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.01D-04 CP: 9.90D-01 5.34D-01 7.89D-01 E= -2771.65060620115 Delta-E= -0.057650580597 Rises=F Damp=F DIIS: error= 1.75D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.65060620115 IErMin= 4 ErrMin= 1.75D-03 ErrMax= 1.75D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-02 BMatP= 9.17D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-01 0.789D-01 0.394D+00 0.543D+00 Coeff: -0.156D-01 0.789D-01 0.394D+00 0.543D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.95D-04 MaxDP=1.91D-02 DE=-5.77D-02 OVMax= 2.94D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.11D-04 CP: 9.91D-01 5.35D-01 8.32D-01 4.94D-01 E= -2771.65928866397 Delta-E= -0.008682462816 Rises=F Damp=F DIIS: error= 9.42D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.65928866397 IErMin= 5 ErrMin= 9.42D-04 ErrMax= 9.42D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.05D-03 BMatP= 1.26D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.897D-02 0.187D-01 0.127D+00 0.329D+00 0.534D+00 Coeff: -0.897D-02 0.187D-01 0.127D+00 0.329D+00 0.534D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=7.01D-05 MaxDP=7.65D-03 DE=-8.68D-03 OVMax= 1.28D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.74D-05 CP: 9.90D-01 5.36D-01 8.30D-01 5.89D-01 5.32D-01 E= -2771.66073280735 Delta-E= -0.001444143389 Rises=F Damp=F DIIS: error= 4.30D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.66073280735 IErMin= 6 ErrMin= 4.30D-04 ErrMax= 4.30D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.73D-04 BMatP= 2.05D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-02 0.458D-02 0.424D-01 0.154D+00 0.334D+00 0.468D+00 Coeff: -0.353D-02 0.458D-02 0.424D-01 0.154D+00 0.334D+00 0.468D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.42D-05 MaxDP=2.38D-03 DE=-1.44D-03 OVMax= 4.77D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 9.90D-01 5.34D-01 8.31D-01 6.01D-01 5.83D-01 CP: 4.83D-01 E= -2771.66093571121 Delta-E= -0.000202903857 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.66093571121 IErMin= 7 ErrMin= 1.09D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.66D-05 BMatP= 2.73D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.408D-03 0.824D-02 0.483D-01 0.124D+00 0.254D+00 Coeff-Com: 0.567D+00 Coeff: -0.104D-02 0.408D-03 0.824D-02 0.483D-01 0.124D+00 0.254D+00 Coeff: 0.567D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=6.32D-06 MaxDP=5.47D-04 DE=-2.03D-04 OVMax= 9.19D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.66D-06 CP: 9.90D-01 5.35D-01 8.31D-01 6.01D-01 5.93D-01 CP: 5.37D-01 6.34D-01 E= -2771.66094715544 Delta-E= -0.000011444226 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.66094715544 IErMin= 8 ErrMin= 2.52D-05 ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D-06 BMatP= 1.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-03-0.133D-03 0.168D-02 0.176D-01 0.495D-01 0.118D+00 Coeff-Com: 0.333D+00 0.481D+00 Coeff: -0.352D-03-0.133D-03 0.168D-02 0.176D-01 0.495D-01 0.118D+00 Coeff: 0.333D+00 0.481D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=1.52D-04 DE=-1.14D-05 OVMax= 2.40D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 9.90D-01 5.35D-01 8.31D-01 6.01D-01 5.94D-01 CP: 5.43D-01 6.65D-01 6.07D-01 E= -2771.66094841456 Delta-E= -0.000001259126 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.66094841456 IErMin= 9 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D-07 BMatP= 1.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.920D-04-0.114D-03 0.155D-03 0.517D-02 0.155D-01 0.414D-01 Coeff-Com: 0.131D+00 0.272D+00 0.536D+00 Coeff: -0.920D-04-0.114D-03 0.155D-03 0.517D-02 0.155D-01 0.414D-01 Coeff: 0.131D+00 0.272D+00 0.536D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=6.88D-07 MaxDP=5.51D-05 DE=-1.26D-06 OVMax= 1.05D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.09D-07 CP: 9.90D-01 5.35D-01 8.31D-01 6.01D-01 5.94D-01 CP: 5.44D-01 6.70D-01 6.40D-01 6.53D-01 E= -2771.66094851200 Delta-E= -0.000000097434 Rises=F Damp=F DIIS: error= 5.13D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.66094851200 IErMin=10 ErrMin= 5.13D-06 ErrMax= 5.13D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.12D-08 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-06-0.456D-04-0.219D-03 0.183D-03 0.110D-02 0.572D-02 Coeff-Com: 0.231D-01 0.841D-01 0.344D+00 0.542D+00 Coeff: -0.900D-06-0.456D-04-0.219D-03 0.183D-03 0.110D-02 0.572D-02 Coeff: 0.231D-01 0.841D-01 0.344D+00 0.542D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=2.14D-05 DE=-9.74D-08 OVMax= 3.87D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 9.90D-01 5.35D-01 8.31D-01 6.01D-01 5.94D-01 CP: 5.45D-01 6.74D-01 6.54D-01 7.27D-01 6.10D-01 E= -2771.66094853566 Delta-E= -0.000000023667 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.66094853566 IErMin=11 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.44D-09 BMatP= 3.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.985D-05-0.128D-04-0.132D-03-0.460D-03-0.112D-02-0.142D-02 Coeff-Com: -0.217D-02 0.151D-01 0.130D+00 0.293D+00 0.567D+00 Coeff: 0.985D-05-0.128D-04-0.132D-03-0.460D-03-0.112D-02-0.142D-02 Coeff: -0.217D-02 0.151D-01 0.130D+00 0.293D+00 0.567D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=8.41D-08 MaxDP=6.46D-06 DE=-2.37D-08 OVMax= 9.19D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.75D-08 CP: 9.90D-01 5.35D-01 8.31D-01 6.01D-01 5.94D-01 CP: 5.45D-01 6.73D-01 6.56D-01 7.43D-01 6.44D-01 CP: 6.66D-01 E= -2771.66094853725 Delta-E= -0.000000001590 Rises=F Damp=F DIIS: error= 3.65D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.66094853725 IErMin=12 ErrMin= 3.65D-07 ErrMax= 3.65D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.60D-10 BMatP= 2.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-05-0.988D-06-0.417D-04-0.249D-03-0.679D-03-0.131D-02 Coeff-Com: -0.362D-02-0.170D-02 0.282D-01 0.894D-01 0.300D+00 0.590D+00 Coeff: 0.433D-05-0.988D-06-0.417D-04-0.249D-03-0.679D-03-0.131D-02 Coeff: -0.362D-02-0.170D-02 0.282D-01 0.894D-01 0.300D+00 0.590D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=2.35D-06 DE=-1.59D-09 OVMax= 3.53D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 9.90D-01 5.35D-01 8.31D-01 6.01D-01 5.94D-01 CP: 5.45D-01 6.74D-01 6.56D-01 7.45D-01 6.60D-01 CP: 7.34D-01 7.18D-01 E= -2771.66094853757 Delta-E= -0.000000000317 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2771.66094853757 IErMin=13 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.61D-11 BMatP= 2.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-05 0.627D-06-0.157D-04-0.124D-03-0.349D-03-0.744D-03 Coeff-Com: -0.221D-02-0.265D-02 0.588D-02 0.301D-01 0.142D+00 0.383D+00 Coeff-Com: 0.445D+00 Coeff: 0.195D-05 0.627D-06-0.157D-04-0.124D-03-0.349D-03-0.744D-03 Coeff: -0.221D-02-0.265D-02 0.588D-02 0.301D-01 0.142D+00 0.383D+00 Coeff: 0.445D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.14D-06 DE=-3.17D-10 OVMax= 1.62D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.35D-09 CP: 9.90D-01 5.35D-01 8.31D-01 6.01D-01 5.94D-01 CP: 5.45D-01 6.74D-01 6.57D-01 7.47D-01 6.61D-01 CP: 7.43D-01 7.65D-01 5.77D-01 E= -2771.66094853742 Delta-E= 0.000000000151 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2771.66094853757 IErMin=14 ErrMin= 3.43D-08 ErrMax= 3.43D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.16D-12 BMatP= 5.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-06 0.463D-06-0.241D-06-0.172D-04-0.547D-04-0.143D-03 Coeff-Com: -0.479D-03-0.107D-02-0.190D-02-0.416D-03 0.209D-01 0.938D-01 Coeff-Com: 0.219D+00 0.670D+00 Coeff: 0.246D-06 0.463D-06-0.241D-06-0.172D-04-0.547D-04-0.143D-03 Coeff: -0.479D-03-0.107D-02-0.190D-02-0.416D-03 0.209D-01 0.938D-01 Coeff: 0.219D+00 0.670D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.57D-09 MaxDP=2.96D-07 DE= 1.51D-10 OVMax= 5.12D-07 SCF Done: E(RB3LYP) = -2771.66094854 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0063 KE= 2.754342680940D+03 PE=-1.880178590263D+04 EE= 7.116075830247D+03 Leave Link 502 at Thu Oct 23 01:58:22 2014, MaxMem= 1048576000 cpu: 2141.5 (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 01:58:23 2014, MaxMem= 1048576000 cpu: 3.6 (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 01:58:23 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 01:59:23 2014, MaxMem= 1048576000 cpu: 480.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.76451212D-01 6.00426298D-01 5.32435213D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000647412 0.004530510 -0.000048877 2 6 0.006498535 0.001912382 0.000606030 3 6 0.000771247 -0.001825719 -0.000920076 4 6 0.001848153 0.000255638 -0.000928801 5 6 -0.001414895 -0.002570747 0.002150040 6 1 0.000494227 0.001245428 0.001195365 7 1 0.000034438 0.000735821 0.000532911 8 1 0.001315693 0.000229087 -0.000648469 9 1 0.000868354 -0.000178472 -0.001504245 10 8 -0.011563274 -0.003485692 0.009476432 11 8 0.000215157 -0.000357877 -0.008111017 12 8 0.001881172 -0.001315660 0.001868574 13 1 -0.000786450 0.001014925 -0.000799648 14 8 0.000178180 -0.000644579 -0.000334118 15 1 -0.001372066 -0.000006154 0.000890246 16 6 0.001359185 -0.000968383 0.001363323 17 8 -0.003301300 -0.003408383 0.001165123 18 8 -0.009770039 0.004456266 0.011759411 19 6 -0.001955186 -0.000757739 0.001635400 20 1 -0.000299918 -0.000468220 -0.000031466 21 1 -0.000361066 -0.000493735 -0.000088598 22 1 -0.001101115 -0.001066113 -0.000111540 23 6 -0.000709421 0.000861390 0.001031229 24 6 -0.000998913 0.002926735 0.002133852 25 6 -0.000746235 0.000881406 0.001676120 26 6 -0.003534681 -0.000604604 -0.000899062 27 6 -0.002513125 0.000055518 -0.001177333 28 1 0.002781278 0.000736289 0.001408440 29 1 0.000535771 0.000537232 0.000202486 30 1 0.000140269 0.000047149 0.000408803 31 1 -0.001050611 0.000625881 0.000592972 32 1 -0.000106015 0.001175774 -0.000965373 33 8 -0.006183131 -0.002805083 -0.003082287 34 8 0.006900285 -0.012387910 0.004541611 35 8 0.005177436 0.001015601 0.003058254 36 1 0.002412880 0.001133459 -0.000882351 37 8 0.000133138 0.002144737 -0.000523848 38 1 0.000059995 -0.001426826 0.000012858 39 6 -0.006088296 0.003136011 0.004515917 40 8 0.001326825 0.000257183 -0.014012109 41 8 0.001197476 -0.001250452 -0.006085116 42 6 -0.002189543 0.000701085 -0.004852227 43 1 -0.001074515 0.000980661 0.000388841 44 1 0.000587994 -0.001037456 0.000569931 45 1 -0.000384694 -0.001126581 0.000951171 46 6 -0.004920043 -0.002694402 -0.004605535 47 6 0.000482928 0.001124597 0.000090486 48 6 -0.000709024 -0.001245501 0.001499028 49 6 -0.001868261 -0.002999329 -0.003505238 50 6 0.001472370 0.005437348 -0.000351122 51 1 -0.002055514 -0.002074338 -0.000155911 52 1 0.000072139 0.001534138 -0.000048990 53 1 0.000138253 0.000520523 0.001013947 54 1 -0.001315450 -0.002089234 0.001476219 55 1 0.000859690 -0.000515968 -0.000055772 56 8 -0.005551424 0.001846119 0.000563844 57 8 0.001776979 -0.003004516 -0.001288715 58 1 -0.000223393 0.001307425 0.000476982 59 8 -0.001583797 0.000651364 -0.001745224 60 1 0.002254222 0.000654250 0.001434504 61 8 -0.003463834 0.000412649 -0.002622145 62 1 0.000547772 -0.001362650 0.000273530 63 6 0.050524591 -0.001140007 -0.016308072 64 8 0.002164848 0.008037293 0.003913609 65 8 0.585473165 0.186422968 0.071832012 66 6 0.000977047 0.001369875 -0.003437707 67 1 0.000371226 -0.000332388 -0.000330155 68 1 -0.000751896 0.000467933 0.000026387 69 1 0.001128014 0.000174573 -0.000647351 70 19 -0.605661216 -0.185912505 -0.055627393 ------------------------------------------------------------------- Cartesian Forces: Max 0.605661216 RMS 0.061402406 Leave Link 716 at Thu Oct 23 01:59:23 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 1.556201393 RMS 0.246371059 Search for a local minimum. Step number 6 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24637D+00 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 5 DE= 3.21D-01 DEPred=-2.27D-02 R=-1.42D+01 Trust test=-1.42D+01 RLast= 7.93D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54288. Iteration 1 RMS(Cart)= 0.17904082 RMS(Int)= 0.00511013 Iteration 2 RMS(Cart)= 0.01044350 RMS(Int)= 0.00006244 Iteration 3 RMS(Cart)= 0.00006704 RMS(Int)= 0.00005822 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005822 ITry= 1 IFail=0 DXMaxC= 8.22D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53364 -0.00187 -0.00137 0.00000 -0.00141 2.53224 R2 2.59322 0.00535 -0.00412 0.00000 -0.00413 2.58909 R3 2.86657 0.00604 -0.01199 0.00000 -0.01199 2.85458 R4 2.90180 -0.00098 0.00006 0.00000 0.00009 2.90190 R5 2.05680 0.00018 -0.00206 0.00000 -0.00206 2.05474 R6 2.69231 0.01739 0.01061 0.00000 0.01064 2.70295 R7 2.68027 0.02513 0.00702 0.00000 0.00702 2.68729 R8 2.89387 0.00080 -0.00474 0.00000 -0.00473 2.88914 R9 2.09003 -0.00025 -0.00252 0.00000 -0.00252 2.08751 R10 2.67111 -0.00096 -0.00053 0.00000 -0.00053 2.67057 R11 2.84285 0.00312 -0.00072 0.00000 -0.00075 2.84210 R12 2.07199 -0.00006 -0.00252 0.00000 -0.00252 2.06948 R13 2.69005 0.00075 0.00116 0.00000 0.00116 2.69121 R14 2.05318 -0.00032 -0.00167 0.00000 -0.00167 2.05150 R15 2.71598 0.02204 -0.00352 0.00000 -0.00352 2.71246 R16 1.83591 0.00142 0.00342 0.00000 0.00342 1.83934 R17 1.83466 0.00151 0.00374 0.00000 0.00374 1.83840 R18 2.49595 0.00649 0.01250 0.00000 0.01250 2.50846 R19 2.30042 -0.00521 0.00064 0.00000 0.00064 2.30105 R20 2.72247 0.00470 0.00099 0.00000 0.00099 2.72347 R21 2.06529 0.00009 0.00134 0.00000 0.00134 2.06663 R22 2.06256 0.00037 0.00134 0.00000 0.00134 2.06390 R23 2.05756 0.00017 0.00045 0.00000 0.00045 2.05801 R24 2.90264 0.04133 -0.00261 0.00000 -0.00260 2.90005 R25 2.07567 -0.00029 -0.00207 0.00000 -0.00207 2.07360 R26 2.69977 0.57596 0.00422 0.00000 0.00422 2.70399 R27 2.89182 0.17017 -0.00802 0.00000 -0.00802 2.88380 R28 2.89133 0.09347 -0.00032 0.00000 -0.00032 2.89101 R29 2.07366 -0.00076 -0.00175 0.00000 -0.00175 2.07191 R30 2.70505 0.10114 0.00363 0.00000 0.00362 2.70867 R31 2.63364 0.57344 0.01522 0.00000 0.01522 2.64886 R32 2.93640 -0.10835 0.00053 0.00000 0.00053 2.93692 R33 2.07642 -0.00016 -0.00201 0.00000 -0.00201 2.07440 R34 2.66913 0.00292 0.00056 0.00000 0.00056 2.66970 R35 2.93904 -0.15464 -0.00710 0.00000 -0.00709 2.93194 R36 2.07718 -0.00039 -0.00375 0.00000 -0.00375 2.07343 R37 2.68494 -0.00084 0.00172 0.00000 0.00172 2.68665 R38 2.06233 0.00027 -0.00298 0.00000 -0.00298 2.05935 R39 2.69775 0.57234 0.00159 0.00000 0.00159 2.69934 R40 1.84270 0.00175 0.00464 0.00000 0.00464 1.84733 R41 1.83064 0.00133 0.00334 0.00000 0.00334 1.83398 R42 2.56682 -0.05999 0.00700 0.00000 0.00694 2.57377 R43 2.27865 0.00324 -0.00127 0.00000 -0.00127 2.27737 R44 6.56875 -0.19503 -0.09520 0.00000 -0.09506 6.47369 R45 2.73139 0.03221 -0.00202 0.00000 -0.00195 2.72944 R46 4.70790 0.00236 -0.09735 0.00000 -0.09748 4.61042 R47 2.06357 -0.00028 -0.00150 0.00000 -0.00150 2.06207 R48 2.06634 -0.00051 -0.00114 0.00000 -0.00114 2.06520 R49 2.06211 -0.00036 -0.00013 0.00000 -0.00013 2.06198 R50 6.33630 -0.03528 -0.07600 0.00000 -0.07606 6.26024 R51 2.93465 0.40371 0.00360 0.00000 0.00360 2.93825 R52 2.07972 -0.00257 -0.00076 0.00000 -0.00076 2.07896 R53 2.67949 0.06956 -0.00192 0.00000 -0.00191 2.67759 R54 2.90323 -0.43690 -0.00815 0.00000 -0.00815 2.89507 R55 2.90156 -0.14735 -0.00772 0.00000 -0.00772 2.89383 R56 2.06694 -0.00007 -0.00222 0.00000 -0.00222 2.06472 R57 2.67937 -0.14370 0.00509 0.00000 0.00512 2.68449 R58 2.66639 0.00086 0.00075 0.00000 0.00075 2.66714 R59 2.89005 -0.07393 -0.00637 0.00000 -0.00638 2.88367 R60 2.06764 -0.00086 -0.00313 0.00000 -0.00313 2.06452 R61 2.67980 -0.00023 -0.00100 0.00000 -0.00100 2.67879 R62 2.88508 0.15152 0.00390 0.00000 0.00387 2.88895 R63 2.08355 -0.00006 -0.00263 0.00000 -0.00263 2.08092 R64 2.68307 0.00219 0.00048 0.00000 0.00048 2.68355 R65 2.07036 -0.00159 -0.00751 0.00000 -0.00751 2.06285 R66 1.83081 0.00118 0.00331 0.00000 0.00331 1.83412 R67 1.83792 0.00187 0.00357 0.00000 0.00357 1.84149 R68 1.83825 0.00130 0.00326 0.00000 0.00326 1.84151 R69 2.53244 0.00449 0.01951 0.00000 0.01951 2.55196 R70 2.28353 -0.38228 0.00133 0.00000 0.00133 2.28486 R71 2.70902 0.00446 0.00483 0.00000 0.00483 2.71386 R72 2.06781 -0.00009 0.00083 0.00000 0.00083 2.06865 R73 2.06526 -0.00073 -0.00399 0.00000 -0.00399 2.06127 R74 2.05952 0.00006 0.00039 0.00000 0.00039 2.05991 A1 2.19760 -0.00875 0.00208 0.00000 0.00226 2.19986 A2 2.14907 0.00387 -0.00558 0.00000 -0.00547 2.14360 A3 1.92609 0.00714 0.00701 0.00000 0.00710 1.93319 A4 1.94514 0.01136 -0.00357 0.00000 -0.00357 1.94157 A5 1.94482 -0.02399 0.00245 0.00000 0.00259 1.94741 A6 2.00738 -0.02986 -0.00961 0.00000 -0.00962 1.99776 A7 1.85394 -0.00657 -0.00279 0.00000 -0.00284 1.85109 A8 1.94613 -0.01473 0.00012 0.00000 0.00019 1.94632 A9 1.75187 0.06925 0.01557 0.00000 0.01549 1.76736 A10 1.95341 0.01060 0.00546 0.00000 0.00556 1.95896 A11 1.85058 0.00761 0.00646 0.00000 0.00647 1.85705 A12 1.88783 -0.01672 -0.01259 0.00000 -0.01265 1.87518 A13 1.89576 -0.01396 -0.00212 0.00000 -0.00212 1.89364 A14 1.95143 0.00987 0.00328 0.00000 0.00324 1.95467 A15 1.92225 0.00262 -0.00034 0.00000 -0.00034 1.92192 A16 1.91919 -0.00774 -0.00471 0.00000 -0.00466 1.91453 A17 1.87291 0.00503 0.00700 0.00000 0.00700 1.87990 A18 1.93663 0.00151 0.00342 0.00000 0.00343 1.94007 A19 1.92341 0.01194 0.00765 0.00000 0.00766 1.93107 A20 1.99385 -0.00739 -0.00744 0.00000 -0.00747 1.98638 A21 1.81166 -0.00179 -0.00477 0.00000 -0.00477 1.80689 A22 2.11035 0.00310 0.00129 0.00000 0.00133 2.11168 A23 2.09489 -0.00172 0.00246 0.00000 0.00246 2.09735 A24 2.07772 -0.00117 -0.00363 0.00000 -0.00363 2.07409 A25 2.04111 0.01597 0.00412 0.00000 0.00430 2.04541 A26 2.16414 -0.16563 -0.01868 0.00000 -0.01868 2.14545 A27 1.86188 0.00009 0.00660 0.00000 0.00660 1.86849 A28 1.88533 0.00105 0.00706 0.00000 0.00706 1.89239 A29 2.12084 -0.02018 -0.01300 0.00000 -0.01295 2.10790 A30 2.08993 0.02331 -0.00697 0.00000 -0.00692 2.08301 A31 2.07163 -0.00289 0.02038 0.00000 0.02043 2.09206 A32 2.10254 0.00075 0.00043 0.00000 0.00043 2.10296 A33 1.92910 0.00030 0.00432 0.00000 0.00433 1.93343 A34 1.92347 0.00018 0.00497 0.00000 0.00498 1.92845 A35 1.82469 0.00226 0.00736 0.00000 0.00737 1.83207 A36 1.93297 -0.00079 -0.00521 0.00000 -0.00520 1.92777 A37 1.92230 -0.00086 -0.00484 0.00000 -0.00483 1.91747 A38 1.92867 -0.00095 -0.00610 0.00000 -0.00608 1.92259 A39 1.88818 0.34101 0.00083 0.00000 0.00078 1.88896 A40 1.93783 0.23858 0.01358 0.00000 0.01368 1.95151 A41 1.91983 -0.82795 -0.00127 0.00000 -0.00116 1.91867 A42 1.94110 -0.58987 -0.02608 0.00000 -0.02612 1.91497 A43 1.86846 0.00502 -0.00040 0.00000 -0.00042 1.86804 A44 1.90716 0.80206 0.01237 0.00000 0.01241 1.91957 A45 1.84395 0.27906 0.01213 0.00000 0.01219 1.85614 A46 1.93491 -0.02377 -0.00490 0.00000 -0.00489 1.93002 A47 2.12304 -1.55620 -0.02611 0.00000 -0.02617 2.09688 A48 1.93715 -0.34054 -0.00334 0.00000 -0.00339 1.93376 A49 1.79404 0.50304 -0.00793 0.00000 -0.00789 1.78615 A50 1.82463 1.15380 0.02982 0.00000 0.02977 1.85440 A51 1.85015 0.42584 0.01338 0.00000 0.01345 1.86360 A52 1.89171 -0.07976 -0.00343 0.00000 -0.00339 1.88832 A53 1.99467 -0.14548 -0.00893 0.00000 -0.00893 1.98575 A54 1.88853 -0.03119 0.00737 0.00000 0.00738 1.89592 A55 1.88317 -0.22709 -0.00760 0.00000 -0.00767 1.87550 A56 1.95037 0.07980 0.00064 0.00000 0.00067 1.95104 A57 1.98130 0.02293 0.00330 0.00000 0.00334 1.98464 A58 1.85199 -0.08995 0.00580 0.00000 0.00579 1.85778 A59 1.95414 0.08287 0.00160 0.00000 0.00157 1.95571 A60 1.86237 0.00738 -0.00373 0.00000 -0.00375 1.85862 A61 1.86822 -0.03336 -0.00396 0.00000 -0.00394 1.86428 A62 1.94497 0.00807 -0.00340 0.00000 -0.00337 1.94160 A63 1.79262 -0.05783 0.01924 0.00000 0.01924 1.81186 A64 2.00070 -0.00141 -0.00210 0.00000 -0.00202 1.99868 A65 1.92666 0.00024 -0.00304 0.00000 -0.00304 1.92362 A66 1.90250 0.07202 -0.00084 0.00000 -0.00081 1.90169 A67 1.92047 0.04310 -0.00698 0.00000 -0.00698 1.91349 A68 1.91668 -0.05028 -0.00548 0.00000 -0.00547 1.91121 A69 2.03488 -0.06468 0.00129 0.00000 0.00137 2.03625 A70 2.12354 -0.60978 0.01408 0.00000 0.01408 2.13762 A71 1.85446 0.00331 0.00865 0.00000 0.00865 1.86312 A72 1.88752 0.00090 0.00224 0.00000 0.00224 1.88975 A73 1.99416 0.31767 0.00081 0.00000 0.00104 1.99520 A74 2.14440 -0.13387 0.00789 0.00000 0.00788 2.15229 A75 1.47819 0.47248 0.01897 0.00000 0.01874 1.49693 A76 2.14411 -0.18419 -0.00850 0.00000 -0.00870 2.13541 A77 2.54762 -0.52520 -0.03069 0.00000 -0.03058 2.51704 A78 2.02400 -0.09400 0.00276 0.00000 0.00266 2.02666 A79 1.90710 -0.00342 0.00171 0.00000 0.00170 1.90880 A80 1.94205 0.11940 -0.00084 0.00000 -0.00088 1.94118 A81 1.85242 -0.08051 0.00043 0.00000 0.00047 1.85289 A82 1.90307 0.02038 0.00347 0.00000 0.00347 1.90654 A83 1.91907 -0.05030 -0.00332 0.00000 -0.00332 1.91575 A84 2.56120 0.16777 -0.01102 0.00000 -0.01106 2.55013 A85 1.93958 -0.00888 -0.00159 0.00000 -0.00157 1.93800 A86 1.74468 -0.20919 0.00580 0.00000 0.00586 1.75054 A87 1.26833 0.11489 0.00667 0.00000 0.00660 1.27493 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-0.54913 -0.02297 0.00000 -0.02298 -1.04140 D174 0.97455 0.29507 -0.00002 0.00000 0.00002 0.97457 D175 3.08706 0.08914 -0.01584 0.00000 -0.01582 3.07124 D176 -3.09792 -0.57075 -0.02836 0.00000 -0.02838 -3.12630 D177 -1.10496 0.27345 -0.00540 0.00000 -0.00538 -1.11033 D178 1.00756 0.06751 -0.02123 0.00000 -0.02122 0.98634 D179 1.11244 -0.53766 -0.02546 0.00000 -0.02548 1.08696 D180 3.10541 0.30653 -0.00251 0.00000 -0.00248 3.10293 D181 -1.06526 0.10060 -0.01833 0.00000 -0.01832 -1.08359 D182 -0.75167 0.08066 0.00151 0.00000 0.00151 -0.75016 D183 -2.88443 -0.04682 -0.00057 0.00000 -0.00056 -2.88499 D184 1.35277 -0.03350 -0.00271 0.00000 -0.00272 1.35005 D185 -0.28524 0.08658 0.03970 0.00000 0.03948 -0.24576 D186 2.94558 -0.08416 -0.00483 0.00000 -0.00461 2.94097 D187 -1.15694 0.00096 -0.01072 0.00000 -0.01073 -1.16767 D188 1.00680 0.00042 -0.01159 0.00000 -0.01159 0.99522 D189 3.07321 0.00025 -0.01083 0.00000 -0.01083 3.06237 Item Value Threshold Converged? Maximum Force 1.556201 0.000450 NO RMS Force 0.246371 0.000300 NO Maximum Displacement 0.821786 0.001800 NO RMS Displacement 0.182362 0.001200 NO Predicted change in Energy=-3.413960D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:59:23 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.549250 0.160473 1.628080 2 6 0 -3.103850 -1.483244 -0.049411 3 6 0 -4.400775 -1.005753 -0.718822 4 6 0 -4.596481 0.505010 -0.589469 5 6 0 -4.274396 0.939492 0.813894 6 1 0 -5.228749 -1.512800 -0.191902 7 1 0 -3.926711 0.990362 -1.307195 8 1 0 -4.631238 1.905341 1.157910 9 1 0 -3.041780 -2.568753 -0.040191 10 8 0 -3.035475 -1.071362 1.318636 11 8 0 -1.919513 -0.897566 -0.575304 12 8 0 -4.357854 -1.420187 -2.069214 13 1 0 -5.106370 -0.994055 -2.522555 14 8 0 -5.893992 0.894699 -1.028494 15 1 0 -6.548480 0.552860 -0.395088 16 6 0 -3.051977 0.624689 2.976810 17 8 0 -3.550653 0.115406 4.096627 18 8 0 -2.167050 1.459316 3.031680 19 6 0 -4.572597 -0.899577 4.046761 20 1 0 -5.430257 -0.558083 3.460422 21 1 0 -4.171010 -1.826413 3.631381 22 1 0 -4.869745 -1.050765 5.083525 23 6 0 -0.416585 -0.147349 -2.201813 24 6 0 0.960351 -1.036767 -0.397358 25 6 0 0.998931 -2.337413 -1.201903 26 6 0 -0.451931 -2.606241 -1.689883 27 6 0 -1.318416 -1.324551 -1.806828 28 1 0 0.022962 -0.365875 -3.183197 29 1 0 1.297823 -3.149479 -0.526465 30 1 0 -0.367414 -3.018582 -2.703146 31 1 0 -2.083872 -1.471095 -2.568525 32 1 0 0.199982 -1.177142 0.379969 33 8 0 0.624194 0.069781 -1.244171 34 8 0 2.078703 -0.635823 0.346513 35 8 0 1.826079 -2.275385 -2.345503 36 1 0 2.746409 -2.382015 -2.033637 37 8 0 -1.148736 -3.496533 -0.827840 38 1 0 -0.781675 -4.386783 -0.948653 39 6 0 -1.253315 1.119153 -2.358844 40 8 0 -1.005885 2.074731 -1.420423 41 8 0 -2.084409 1.260906 -3.219970 42 6 0 -1.461534 3.408589 -1.735671 43 1 0 -1.261795 3.620079 -2.787381 44 1 0 -2.531946 3.516675 -1.543639 45 1 0 -0.880442 4.084692 -1.106519 46 6 0 3.616610 1.179177 0.404135 47 6 0 4.907329 0.130939 2.140921 48 6 0 4.699625 -1.252800 1.518698 49 6 0 4.448981 -1.134410 0.018114 50 6 0 3.286462 -0.183626 -0.267690 51 1 0 4.491429 1.644991 -0.073378 52 1 0 3.829593 -1.726621 1.979223 53 1 0 5.342989 -0.715972 -0.469987 54 1 0 3.165882 -0.054130 -1.344867 55 1 0 4.853725 0.084166 3.231205 56 8 0 3.862798 1.028010 1.791288 57 8 0 6.164770 0.586629 1.690139 58 1 0 6.503400 1.254171 2.307986 59 8 0 5.789804 -2.120817 1.778552 60 1 0 6.596605 -1.635159 1.527931 61 8 0 4.164345 -2.410576 -0.535954 62 1 0 4.798153 -3.034299 -0.137365 63 6 0 2.423406 2.131654 0.277266 64 8 0 2.187388 2.724674 -0.912820 65 8 0 1.638067 2.356589 1.168648 66 6 0 3.139732 2.752713 -1.987375 67 1 0 4.007300 3.362430 -1.715538 68 1 0 3.458646 1.755285 -2.292704 69 1 0 2.614755 3.225988 -2.817217 70 19 0 -0.549590 1.689086 0.945028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1365382 0.0612052 0.0591008 Leave Link 202 at Thu Oct 23 01:59:23 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 6055.3261055490 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= 70 NActive= 70 NUniq= 70 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 01:59:23 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= 668 RedAO= T EigKep= 1.02D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 641 641 642 642 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 01:59:25 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 01:59:25 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.015143 -0.037171 -0.021187 Rot= 1.000000 0.000505 0.000293 0.000761 Ang= 0.11 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.020936 0.046088 0.029880 Rot= 0.999999 -0.000825 -0.000361 -0.001109 Ang= -0.16 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.57D-01 Max alpha theta= 13.296 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 01:59:27 2014, MaxMem= 1048576000 cpu: 15.8 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2771.97036105522 DIIS: error= 2.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.97036105522 IErMin= 1 ErrMin= 2.24D-03 ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-02 BMatP= 1.06D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 120.307 Goal= None Shift= 0.000 GapD= 120.307 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.60D-04 MaxDP=3.06D-02 OVMax= 2.82D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.60D-04 CP: 1.00D+00 E= -2771.97818792876 Delta-E= -0.007826873545 Rises=F Damp=F DIIS: error= 1.77D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.97818792876 IErMin= 2 ErrMin= 1.77D-03 ErrMax= 1.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-03 BMatP= 1.06D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.77D-02 Coeff-Com: 0.319D+00 0.681D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.313D+00 0.687D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=2.47D-02 DE=-7.83D-03 OVMax= 2.79D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.41D-04 CP: 1.00D+00 8.55D-01 E= -2771.97730391411 Delta-E= 0.000884014657 Rises=F Damp=F DIIS: error= 2.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.97818792876 IErMin= 2 ErrMin= 1.77D-03 ErrMax= 2.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-03 BMatP= 3.86D-03 IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01 Coeff-Com: 0.189D-02 0.534D+00 0.464D+00 Coeff-En: 0.000D+00 0.549D+00 0.451D+00 Coeff: 0.342D-03 0.547D+00 0.453D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=8.00D-05 MaxDP=1.42D-02 DE= 8.84D-04 OVMax= 1.73D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.10D-05 CP: 1.00D+00 9.71D-01 4.96D-01 E= -2771.98106823559 Delta-E= -0.003764321482 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.98106823559 IErMin= 4 ErrMin= 1.83D-04 ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-05 BMatP= 3.86D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: -0.763D-02 0.295D+00 0.248D+00 0.465D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.761D-02 0.294D+00 0.247D+00 0.466D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=1.84D-03 DE=-3.76D-03 OVMax= 1.70D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.70D-06 CP: 1.00D+00 9.75D-01 4.89D-01 5.68D-01 E= -2771.98112229932 Delta-E= -0.000054063728 Rises=F Damp=F DIIS: error= 6.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.98112229932 IErMin= 5 ErrMin= 6.20D-05 ErrMax= 6.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-06 BMatP= 7.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-02 0.888D-01 0.727D-01 0.252D+00 0.591D+00 Coeff: -0.473D-02 0.888D-01 0.727D-01 0.252D+00 0.591D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=4.22D-04 DE=-5.41D-05 OVMax= 4.86D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.73D-06 CP: 1.00D+00 9.76D-01 4.88D-01 6.35D-01 7.67D-01 E= -2771.98112683301 Delta-E= -0.000004533691 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.98112683301 IErMin= 6 ErrMin= 1.43D-05 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-07 BMatP= 6.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-02 0.190D-01 0.149D-01 0.797D-01 0.276D+00 0.612D+00 Coeff: -0.157D-02 0.190D-01 0.149D-01 0.797D-01 0.276D+00 0.612D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=1.40D-04 DE=-4.53D-06 OVMax= 2.56D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 9.77D-01 4.88D-01 6.47D-01 8.39D-01 CP: 7.17D-01 E= -2771.98112712984 Delta-E= -0.000000296830 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.98112712984 IErMin= 7 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 4.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-04-0.409D-02-0.390D-02 0.326D-02 0.632D-01 0.410D+00 Coeff-Com: 0.532D+00 Coeff: -0.781D-04-0.409D-02-0.390D-02 0.326D-02 0.632D-01 0.410D+00 Coeff: 0.532D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=6.77D-07 MaxDP=8.98D-05 DE=-2.97D-07 OVMax= 1.49D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.29D-07 CP: 1.00D+00 9.77D-01 4.89D-01 6.52D-01 8.50D-01 CP: 8.13D-01 6.01D-01 E= -2771.98112726970 Delta-E= -0.000000139866 Rises=F Damp=F DIIS: error= 3.90D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.98112726970 IErMin= 8 ErrMin= 3.90D-06 ErrMax= 3.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-08 BMatP= 1.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-03-0.498D-02-0.444D-02-0.829D-02 0.307D-02 0.179D+00 Coeff-Com: 0.340D+00 0.496D+00 Coeff: 0.152D-03-0.498D-02-0.444D-02-0.829D-02 0.307D-02 0.179D+00 Coeff: 0.340D+00 0.496D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=2.52D-05 DE=-1.40D-07 OVMax= 3.76D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 9.77D-01 4.89D-01 6.52D-01 8.53D-01 CP: 8.44D-01 6.66D-01 5.85D-01 E= -2771.98112729257 Delta-E= -0.000000022872 Rises=F Damp=F DIIS: error= 5.67D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.98112729257 IErMin= 9 ErrMin= 5.67D-07 ErrMax= 5.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 2.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-04-0.164D-02-0.150D-02-0.382D-02-0.593D-02 0.276D-01 Coeff-Com: 0.829D-01 0.210D+00 0.692D+00 Coeff: 0.657D-04-0.164D-02-0.150D-02-0.382D-02-0.593D-02 0.276D-01 Coeff: 0.829D-01 0.210D+00 0.692D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=6.80D-08 MaxDP=4.16D-06 DE=-2.29D-08 OVMax= 8.23D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.39D-08 CP: 1.00D+00 9.77D-01 4.89D-01 6.52D-01 8.55D-01 CP: 8.47D-01 6.85D-01 6.54D-01 7.94D-01 E= -2771.98112729378 Delta-E= -0.000000001210 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.98112729378 IErMin=10 ErrMin= 2.29D-07 ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-04-0.395D-03-0.381D-03-0.114D-02-0.324D-02-0.226D-02 Coeff-Com: 0.120D-01 0.635D-01 0.357D+00 0.575D+00 Coeff: 0.201D-04-0.395D-03-0.381D-03-0.114D-02-0.324D-02-0.226D-02 Coeff: 0.120D-01 0.635D-01 0.357D+00 0.575D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=2.28D-06 DE=-1.21D-09 OVMax= 5.61D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 1.00D+00 9.77D-01 4.89D-01 6.53D-01 8.55D-01 CP: 8.48D-01 6.86D-01 6.62D-01 8.58D-01 6.96D-01 E= -2771.98112729393 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.98112729393 IErMin=11 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-05 0.446D-04 0.271D-04-0.151D-04-0.101D-02-0.690D-02 Coeff-Com: -0.775D-02 0.359D-02 0.115D+00 0.376D+00 0.521D+00 Coeff: 0.126D-05 0.446D-04 0.271D-04-0.151D-04-0.101D-02-0.690D-02 Coeff: -0.775D-02 0.359D-02 0.115D+00 0.376D+00 0.521D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.08D-06 DE=-1.47D-10 OVMax= 2.56D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.07D-09 CP: 1.00D+00 9.77D-01 4.89D-01 6.53D-01 8.55D-01 CP: 8.49D-01 6.87D-01 6.65D-01 8.72D-01 7.79D-01 CP: 5.67D-01 E= -2771.98112729374 Delta-E= 0.000000000193 Rises=F Damp=F DIIS: error= 3.35D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2771.98112729393 IErMin=12 ErrMin= 3.35D-08 ErrMax= 3.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-12 BMatP= 4.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-05 0.648D-04 0.551D-04 0.114D-03-0.217D-03-0.378D-02 Coeff-Com: -0.575D-02-0.423D-02 0.313D-01 0.157D+00 0.289D+00 0.536D+00 Coeff: -0.131D-05 0.648D-04 0.551D-04 0.114D-03-0.217D-03-0.378D-02 Coeff: -0.575D-02-0.423D-02 0.313D-01 0.157D+00 0.289D+00 0.536D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.94D-09 MaxDP=2.04D-07 DE= 1.93D-10 OVMax= 4.87D-07 SCF Done: E(RB3LYP) = -2771.98112729 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0071 KE= 2.752559521826D+03 PE=-1.859158525429D+04 EE= 7.011718499621D+03 Leave Link 502 at Thu Oct 23 02:02:59 2014, MaxMem= 1048576000 cpu: 1687.6 (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 02:02:59 2014, MaxMem= 1048576000 cpu: 3.5 (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 02:02:59 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 02:03:56 2014, MaxMem= 1048576000 cpu: 448.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.04386397D-01 2.74193959D-01 1.57500908D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001368755 0.002471723 -0.000356332 2 6 0.005611899 0.003717954 0.002844390 3 6 0.001470582 -0.002561859 -0.002267614 4 6 -0.000404216 0.001376412 0.000288729 5 6 -0.000938879 -0.001532326 -0.000231560 6 1 0.000158542 0.000834251 0.001881634 7 1 0.000840055 0.000655007 0.000133074 8 1 0.001347435 0.000875294 -0.000098162 9 1 0.001749173 -0.000510889 -0.001538711 10 8 -0.009037487 -0.005114329 0.003360760 11 8 -0.000875852 0.001902407 -0.002796904 12 8 -0.000723941 -0.000758673 0.000173951 13 1 0.000464031 0.000369944 0.000368288 14 8 -0.000754997 -0.001542097 -0.000128188 15 1 0.000372215 0.000369019 -0.000038306 16 6 0.000309730 -0.001179179 0.003054771 17 8 0.000735836 -0.000330089 -0.001836385 18 8 0.000792250 0.002763064 0.000765202 19 6 -0.002428245 -0.001636981 0.000774103 20 1 0.000250532 0.000038580 0.000018720 21 1 0.000201725 0.000204820 -0.000084842 22 1 -0.000263856 -0.000194234 -0.000048146 23 6 0.003201026 -0.001695429 0.001679431 24 6 0.002755971 0.002538260 0.002433981 25 6 -0.000888453 0.000622447 -0.000084621 26 6 -0.003066421 -0.001877403 0.001693869 27 6 -0.000590203 -0.001376342 -0.003212093 28 1 0.000653141 0.000398362 -0.000129012 29 1 0.000325632 -0.000156052 0.000178260 30 1 0.001128867 -0.000356376 -0.000521057 31 1 -0.001749901 0.000932809 0.000195877 32 1 -0.000893358 0.000445583 -0.000565695 33 8 -0.004807549 0.000163364 0.001982748 34 8 0.001699616 -0.007223613 0.001153099 35 8 0.005631883 0.002164264 0.002047822 36 1 -0.000101552 -0.001427901 -0.000024986 37 8 0.000752414 0.000116126 -0.000555566 38 1 -0.000236646 0.000314128 0.000139684 39 6 -0.006411286 0.006137082 0.002623512 40 8 0.004690293 -0.000159011 -0.015290262 41 8 0.001991040 -0.002427340 -0.005516798 42 6 -0.002988906 0.001923956 -0.004189840 43 1 -0.001143228 0.000825760 -0.000132959 44 1 -0.000023066 -0.000727144 0.000207910 45 1 -0.000183337 -0.000831910 0.001003390 46 6 0.002554014 0.004360089 0.000708931 47 6 -0.000812198 0.004104040 -0.002114182 48 6 -0.000022191 -0.001781491 0.003248843 49 6 -0.000527696 -0.002427202 -0.002590648 50 6 -0.001768079 0.004737072 0.000261202 51 1 -0.000104208 -0.003309155 -0.001360892 52 1 -0.001223284 0.001468133 -0.000127075 53 1 0.000655615 0.001233389 0.000902809 54 1 -0.002816330 -0.001862646 -0.000946128 55 1 0.001818004 -0.000492021 0.000607571 56 8 -0.003434006 -0.001339793 0.001277068 57 8 0.001847741 -0.001453373 0.000899507 58 1 -0.000700817 0.000462783 -0.000904509 59 8 0.000465297 -0.000745997 -0.003001028 60 1 0.000105361 0.000663820 0.002008449 61 8 -0.003212845 -0.000041118 -0.003242956 62 1 -0.000304819 0.000287124 0.000056733 63 6 0.005870412 0.004870400 -0.011016074 64 8 0.002970341 -0.001731573 0.004629445 65 8 0.022054169 0.005321182 0.008877482 66 6 0.001644576 0.001936747 -0.001896690 67 1 -0.000040927 -0.000359763 0.000032477 68 1 -0.000338099 -0.000613661 -0.000088948 69 1 0.000392263 0.000212447 -0.000128345 70 19 -0.022326050 -0.012040870 0.014551790 ------------------------------------------------------------------- Cartesian Forces: Max 0.022326050 RMS 0.003616692 Leave Link 716 at Thu Oct 23 02:03:56 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 0.086898173 RMS 0.013093265 Search for a local minimum. Step number 7 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13093D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 7 5 ITU= 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.42935. Iteration 1 RMS(Cart)= 0.06432886 RMS(Int)= 0.00069225 Iteration 2 RMS(Cart)= 0.00136270 RMS(Int)= 0.00001207 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00001207 ITry= 1 IFail=0 DXMaxC= 3.16D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53224 -0.00075 -0.00048 0.00000 -0.00049 2.53175 R2 2.58909 0.00163 -0.00149 0.00000 -0.00149 2.58760 R3 2.85458 0.00214 -0.00433 0.00000 -0.00433 2.85025 R4 2.90190 -0.00067 0.00001 0.00000 0.00002 2.90191 R5 2.05474 0.00060 -0.00075 0.00000 -0.00075 2.05399 R6 2.70295 0.00293 0.00382 0.00000 0.00383 2.70678 R7 2.68729 0.00467 0.00254 0.00000 0.00254 2.68983 R8 2.88914 0.00088 -0.00172 0.00000 -0.00172 2.88743 R9 2.08751 0.00040 -0.00091 0.00000 -0.00091 2.08660 R10 2.67057 -0.00041 -0.00019 0.00000 -0.00019 2.67038 R11 2.84210 0.00029 -0.00024 0.00000 -0.00025 2.84185 R12 2.06948 0.00071 -0.00091 0.00000 -0.00091 2.06857 R13 2.69121 0.00008 0.00042 0.00000 0.00042 2.69163 R14 2.05150 0.00030 -0.00060 0.00000 -0.00060 2.05090 R15 2.71246 0.00476 -0.00127 0.00000 -0.00127 2.71118 R16 1.83934 -0.00037 0.00124 0.00000 0.00124 1.84058 R17 1.83840 -0.00040 0.00135 0.00000 0.00135 1.83975 R18 2.50846 0.00032 0.00452 0.00000 0.00452 2.51297 R19 2.30105 0.00250 0.00023 0.00000 0.00023 2.30128 R20 2.72347 0.00268 0.00036 0.00000 0.00036 2.72383 R21 2.06663 -0.00020 0.00048 0.00000 0.00048 2.06712 R22 2.06390 -0.00006 0.00049 0.00000 0.00049 2.06439 R23 2.05801 0.00005 0.00016 0.00000 0.00016 2.05817 R24 2.90005 0.00571 -0.00095 0.00000 -0.00095 2.89910 R25 2.07360 0.00030 -0.00075 0.00000 -0.00075 2.07285 R26 2.70399 0.02814 0.00153 0.00000 0.00153 2.70552 R27 2.88380 0.00911 -0.00290 0.00000 -0.00290 2.88090 R28 2.89101 0.00157 -0.00012 0.00000 -0.00011 2.89090 R29 2.07191 0.00016 -0.00063 0.00000 -0.00063 2.07127 R30 2.70867 0.00508 0.00132 0.00000 0.00132 2.70999 R31 2.64886 0.02169 0.00550 0.00000 0.00550 2.65436 R32 2.93692 -0.00440 0.00019 0.00000 0.00019 2.93712 R33 2.07440 0.00031 -0.00073 0.00000 -0.00073 2.07367 R34 2.66970 0.00163 0.00020 0.00000 0.00020 2.66990 R35 2.93194 -0.00575 -0.00257 0.00000 -0.00257 2.92937 R36 2.07343 0.00070 -0.00136 0.00000 -0.00136 2.07207 R37 2.68665 -0.00077 0.00062 0.00000 0.00062 2.68727 R38 2.05935 0.00097 -0.00108 0.00000 -0.00108 2.05827 R39 2.69934 0.02719 0.00058 0.00000 0.00058 2.69992 R40 1.84733 0.00005 0.00168 0.00000 0.00168 1.84901 R41 1.83398 -0.00039 0.00121 0.00000 0.00121 1.83519 R42 2.57377 -0.00667 0.00255 0.00000 0.00254 2.57631 R43 2.27737 0.00228 -0.00046 0.00000 -0.00046 2.27691 R44 6.47369 -0.00397 -0.03448 0.00000 -0.03445 6.43924 R45 2.72944 0.00081 -0.00076 0.00000 -0.00075 2.72870 R46 4.61042 0.00915 -0.03514 0.00000 -0.03517 4.57526 R47 2.06207 0.00008 -0.00054 0.00000 -0.00054 2.06153 R48 2.06520 -0.00001 -0.00041 0.00000 -0.00041 2.06479 R49 2.06198 -0.00004 -0.00005 0.00000 -0.00005 2.06193 R50 6.26024 0.00393 -0.02745 0.00000 -0.02746 6.23277 R51 2.93825 0.02295 0.00130 0.00000 0.00130 2.93955 R52 2.07896 -0.00089 -0.00027 0.00000 -0.00027 2.07869 R53 2.67759 0.00390 -0.00070 0.00000 -0.00070 2.67689 R54 2.89507 -0.01938 -0.00295 0.00000 -0.00295 2.89213 R55 2.89383 -0.00592 -0.00279 0.00000 -0.00279 2.89104 R56 2.06472 0.00054 -0.00080 0.00000 -0.00080 2.06392 R57 2.68449 -0.00629 0.00182 0.00000 0.00183 2.68632 R58 2.66714 0.00071 0.00027 0.00000 0.00027 2.66741 R59 2.88367 -0.00271 -0.00230 0.00000 -0.00230 2.88137 R60 2.06452 0.00028 -0.00113 0.00000 -0.00113 2.06338 R61 2.67879 0.00030 -0.00036 0.00000 -0.00036 2.67843 R62 2.88895 0.00352 0.00143 0.00000 0.00142 2.89037 R63 2.08092 0.00060 -0.00095 0.00000 -0.00095 2.07997 R64 2.68355 0.00172 0.00017 0.00000 0.00017 2.68372 R65 2.06285 0.00103 -0.00272 0.00000 -0.00272 2.06013 R66 1.83412 -0.00050 0.00120 0.00000 0.00120 1.83532 R67 1.84149 -0.00009 0.00129 0.00000 0.00129 1.84278 R68 1.84151 -0.00036 0.00118 0.00000 0.00118 1.84268 R69 2.55196 -0.00329 0.00705 0.00000 0.00705 2.55901 R70 2.28486 -0.00679 0.00048 0.00000 0.00048 2.28534 R71 2.71386 0.00268 0.00175 0.00000 0.00175 2.71560 R72 2.06865 -0.00023 0.00030 0.00000 0.00030 2.06895 R73 2.06127 0.00049 -0.00144 0.00000 -0.00144 2.05983 R74 2.05991 0.00000 0.00014 0.00000 0.00014 2.06006 A1 2.19986 -0.00125 0.00068 0.00000 0.00071 2.20058 A2 2.14360 0.00213 -0.00206 0.00000 -0.00204 2.14156 A3 1.93319 -0.00068 0.00250 0.00000 0.00251 1.93570 A4 1.94157 0.00212 -0.00129 0.00000 -0.00129 1.94028 A5 1.94741 -0.00508 0.00082 0.00000 0.00085 1.94826 A6 1.99776 -0.00657 -0.00347 0.00000 -0.00347 1.99429 A7 1.85109 -0.00117 -0.00099 0.00000 -0.00100 1.85010 A8 1.94632 -0.00289 0.00001 0.00000 0.00003 1.94635 A9 1.76736 0.01470 0.00566 0.00000 0.00565 1.77300 A10 1.95896 0.00192 0.00193 0.00000 0.00195 1.96091 A11 1.85705 0.00116 0.00233 0.00000 0.00233 1.85939 A12 1.87518 -0.00272 -0.00452 0.00000 -0.00454 1.87065 A13 1.89364 -0.00259 -0.00077 0.00000 -0.00077 1.89287 A14 1.95467 0.00150 0.00120 0.00000 0.00120 1.95587 A15 1.92192 0.00076 -0.00012 0.00000 -0.00012 1.92179 A16 1.91453 -0.00117 -0.00172 0.00000 -0.00171 1.91281 A17 1.87990 0.00044 0.00253 0.00000 0.00253 1.88244 A18 1.94007 -0.00011 0.00123 0.00000 0.00123 1.94130 A19 1.93107 0.00195 0.00276 0.00000 0.00276 1.93383 A20 1.98638 -0.00102 -0.00267 0.00000 -0.00268 1.98370 A21 1.80689 0.00012 -0.00173 0.00000 -0.00173 1.80516 A22 2.11168 0.00008 0.00045 0.00000 0.00046 2.11214 A23 2.09735 -0.00040 0.00089 0.00000 0.00089 2.09824 A24 2.07409 0.00035 -0.00131 0.00000 -0.00131 2.07278 A25 2.04541 0.00262 0.00141 0.00000 0.00145 2.04686 A26 2.14545 -0.02983 -0.00675 0.00000 -0.00675 2.13870 A27 1.86849 -0.00065 0.00239 0.00000 0.00239 1.87087 A28 1.89239 -0.00020 0.00255 0.00000 0.00255 1.89495 A29 2.10790 -0.00434 -0.00472 0.00000 -0.00471 2.10319 A30 2.08301 0.00292 -0.00254 0.00000 -0.00253 2.08048 A31 2.09206 0.00144 0.00735 0.00000 0.00736 2.09942 A32 2.10296 0.00091 0.00015 0.00000 0.00015 2.10312 A33 1.93343 -0.00026 0.00155 0.00000 0.00156 1.93499 A34 1.92845 -0.00050 0.00179 0.00000 0.00179 1.93024 A35 1.83207 0.00068 0.00265 0.00000 0.00266 1.83472 A36 1.92777 0.00009 -0.00189 0.00000 -0.00189 1.92589 A37 1.91747 -0.00003 -0.00176 0.00000 -0.00175 1.91572 A38 1.92259 0.00006 -0.00221 0.00000 -0.00221 1.92038 A39 1.88896 0.01435 0.00032 0.00000 0.00031 1.88927 A40 1.95151 0.01240 0.00487 0.00000 0.00489 1.95640 A41 1.91867 -0.03780 -0.00051 0.00000 -0.00049 1.91818 A42 1.91497 -0.02771 -0.00941 0.00000 -0.00942 1.90555 A43 1.86804 -0.00078 -0.00013 0.00000 -0.00014 1.86790 A44 1.91957 0.03833 0.00446 0.00000 0.00446 1.92403 A45 1.85614 0.01547 0.00436 0.00000 0.00437 1.86051 A46 1.93002 -0.00122 -0.00178 0.00000 -0.00177 1.92825 A47 2.09688 -0.08690 -0.00942 0.00000 -0.00943 2.08745 A48 1.93376 -0.01670 -0.00118 0.00000 -0.00119 1.93257 A49 1.78615 0.02955 -0.00288 0.00000 -0.00287 1.78327 A50 1.85440 0.06134 0.01080 0.00000 0.01079 1.86519 A51 1.86360 0.02135 0.00481 0.00000 0.00482 1.86842 A52 1.88832 -0.00279 -0.00126 0.00000 -0.00125 1.88707 A53 1.98575 -0.01044 -0.00323 0.00000 -0.00323 1.98252 A54 1.89592 -0.00200 0.00266 0.00000 0.00266 1.89858 A55 1.87550 -0.00783 -0.00271 0.00000 -0.00273 1.87277 A56 1.95104 0.00288 0.00022 0.00000 0.00023 1.95127 A57 1.98464 0.00178 0.00117 0.00000 0.00118 1.98582 A58 1.85778 -0.00599 0.00210 0.00000 0.00210 1.85987 A59 1.95571 0.00485 0.00059 0.00000 0.00059 1.95629 A60 1.85862 0.00137 -0.00134 0.00000 -0.00134 1.85727 A61 1.86428 -0.00274 -0.00144 0.00000 -0.00144 1.86285 A62 1.94160 0.00068 -0.00124 0.00000 -0.00123 1.94037 A63 1.81186 0.00485 0.00695 0.00000 0.00695 1.81881 A64 1.99868 -0.00288 -0.00079 0.00000 -0.00078 1.99790 A65 1.92362 -0.00275 -0.00109 0.00000 -0.00110 1.92252 A66 1.90169 0.00065 -0.00032 0.00000 -0.00031 1.90138 A67 1.91349 0.00124 -0.00253 0.00000 -0.00253 1.91096 A68 1.91121 -0.00065 -0.00198 0.00000 -0.00198 1.90922 A69 2.03625 -0.00361 0.00043 0.00000 0.00045 2.03670 A70 2.13762 -0.05929 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0.97455 D175 3.07124 0.00565 -0.00573 0.00000 -0.00573 3.06551 D176 -3.12630 -0.03128 -0.01025 0.00000 -0.01025 -3.13655 D177 -1.11033 0.01544 -0.00196 0.00000 -0.00196 -1.11229 D178 0.98634 0.00532 -0.00768 0.00000 -0.00768 0.97866 D179 1.08696 -0.02882 -0.00920 0.00000 -0.00920 1.07776 D180 3.10293 0.01790 -0.00091 0.00000 -0.00091 3.10202 D181 -1.08359 0.00778 -0.00663 0.00000 -0.00663 -1.09021 D182 -0.75016 0.00355 0.00055 0.00000 0.00055 -0.74961 D183 -2.88499 -0.00219 -0.00021 0.00000 -0.00021 -2.88520 D184 1.35005 -0.00104 -0.00098 0.00000 -0.00098 1.34907 D185 -0.24576 0.00475 0.01445 0.00000 0.01440 -0.23136 D186 2.94097 -0.00520 -0.00184 0.00000 -0.00179 2.93918 D187 -1.16767 0.00076 -0.00387 0.00000 -0.00388 -1.17154 D188 0.99522 0.00049 -0.00419 0.00000 -0.00419 0.99103 D189 3.06237 0.00048 -0.00391 0.00000 -0.00391 3.05846 Item Value Threshold Converged? Maximum Force 0.086898 0.000450 NO RMS Force 0.013093 0.000300 NO Maximum Displacement 0.316180 0.001800 NO RMS Displacement 0.063946 0.001200 NO Predicted change in Energy=-9.356350D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:03:56 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.606139 0.143670 1.657433 2 6 0 -3.113296 -1.477297 -0.031929 3 6 0 -4.404956 -1.005222 -0.715236 4 6 0 -4.620404 0.500808 -0.573384 5 6 0 -4.330726 0.920716 0.841291 6 1 0 -5.236641 -1.526448 -0.209428 7 1 0 -3.946243 1.003761 -1.273940 8 1 0 -4.714536 1.873273 1.192259 9 1 0 -3.045114 -2.562076 -0.028118 10 8 0 -3.064783 -1.073762 1.341565 11 8 0 -1.927645 -0.881468 -0.546976 12 8 0 -4.331770 -1.405830 -2.068389 13 1 0 -5.077061 -0.985575 -2.533778 14 8 0 -5.915059 0.881753 -1.028923 15 1 0 -6.578315 0.524323 -0.412368 16 6 0 -3.156874 0.594013 3.025014 17 8 0 -3.680928 0.051583 4.120244 18 8 0 -2.296078 1.450668 3.115432 19 6 0 -4.675025 -0.987160 4.018364 20 1 0 -5.521946 -0.657589 3.409545 21 1 0 -4.238397 -1.897282 3.600711 22 1 0 -5.004283 -1.166607 5.040914 23 6 0 -0.430211 -0.128302 -2.184956 24 6 0 0.970407 -0.982352 -0.379459 25 6 0 1.008949 -2.294046 -1.165746 26 6 0 -0.441119 -2.579949 -1.646654 27 6 0 -1.319424 -1.308986 -1.774026 28 1 0 0.009605 -0.354059 -3.164138 29 1 0 1.318085 -3.093641 -0.480735 30 1 0 -0.358444 -3.001807 -2.655364 31 1 0 -2.082257 -1.471288 -2.534342 32 1 0 0.219291 -1.111436 0.408281 33 8 0 0.619830 0.109058 -1.241118 34 8 0 2.099716 -0.578086 0.351440 35 8 0 1.829781 -2.240755 -2.314459 36 1 0 2.755039 -2.325133 -2.007621 37 8 0 -1.128874 -3.467102 -0.773635 38 1 0 -0.755801 -4.356607 -0.886386 39 6 0 -1.279413 1.126223 -2.355674 40 8 0 -1.047742 2.092613 -1.422362 41 8 0 -2.106001 1.256446 -3.222597 42 6 0 -1.486751 3.425402 -1.762915 43 1 0 -1.263026 3.623633 -2.812079 44 1 0 -2.559756 3.543357 -1.593769 45 1 0 -0.913969 4.105030 -1.129997 46 6 0 3.696531 1.197551 0.381008 47 6 0 4.975252 0.127483 2.116660 48 6 0 4.715053 -1.253802 1.512622 49 6 0 4.452446 -1.144925 0.014602 50 6 0 3.316090 -0.162078 -0.271979 51 1 0 4.578781 1.629025 -0.114428 52 1 0 3.837023 -1.695033 1.988664 53 1 0 5.353617 -0.762017 -0.488138 54 1 0 3.195816 -0.040124 -1.348615 55 1 0 4.927586 0.095234 3.207320 56 8 0 3.959208 1.057772 1.765953 57 8 0 6.243932 0.531705 1.648181 58 1 0 6.614516 1.191159 2.257307 59 8 0 5.778767 -2.153461 1.773483 60 1 0 6.600234 -1.703394 1.502257 61 8 0 4.124358 -2.419268 -0.519507 62 1 0 4.742688 -3.058791 -0.120121 63 6 0 2.540896 2.194142 0.264458 64 8 0 2.292536 2.769976 -0.935755 65 8 0 1.805382 2.482217 1.180189 66 6 0 3.201522 2.722584 -2.047766 67 1 0 4.108343 3.295404 -1.828163 68 1 0 3.460328 1.704293 -2.337996 69 1 0 2.669197 3.198865 -2.871283 70 19 0 -0.640315 1.729773 0.936490 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1358945 0.0599323 0.0582088 Leave Link 202 at Thu Oct 23 02:03:56 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 6024.3340427115 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= 70 NActive= 70 NUniq= 70 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 02:03:56 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= 668 RedAO= T EigKep= 1.02D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 650 650 650 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:03:57 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:03:58 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.008393 -0.020957 -0.011648 Rot= 1.000000 0.000285 0.000163 0.000424 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.006770 0.016194 0.009560 Rot= 1.000000 -0.000215 -0.000131 -0.000334 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 5.71D-01 Max alpha theta= 6.300 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 02:04:00 2014, MaxMem= 1048576000 cpu: 15.7 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 870000000 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= -2771.98730197864 DIIS: error= 2.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.98730197864 IErMin= 1 ErrMin= 2.38D-04 ErrMax= 2.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 120.569 Goal= None Shift= 0.000 RMSDP=2.95D-05 MaxDP=2.82D-03 OVMax= 3.91D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.95D-05 CP: 1.00D+00 E= -2771.98732874915 Delta-E= -0.000026770511 Rises=F Damp=F DIIS: error= 2.61D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.98732874915 IErMin= 1 ErrMin= 2.38D-04 ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-05 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 Coeff-Com: 0.446D+00 0.554D+00 Coeff-En: 0.371D+00 0.629D+00 Coeff: 0.445D+00 0.555D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=3.23D-03 DE=-2.68D-05 OVMax= 3.83D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.61D-05 CP: 1.00D+00 6.56D-01 E= -2771.98735916600 Delta-E= -0.000030416852 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.98735916600 IErMin= 3 ErrMin= 1.97D-04 ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-05 BMatP= 9.54D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: 0.140D-01 0.429D+00 0.557D+00 Coeff-En: 0.000D+00 0.399D+00 0.601D+00 Coeff: 0.140D-01 0.429D+00 0.557D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=8.99D-06 MaxDP=1.51D-03 DE=-3.04D-05 OVMax= 1.96D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.90D-06 CP: 1.00D+00 8.21D-01 5.66D-01 E= -2771.98739917124 Delta-E= -0.000040005239 Rises=F Damp=F DIIS: error= 3.53D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.98739917124 IErMin= 4 ErrMin= 3.53D-05 ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 5.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-02 0.249D+00 0.344D+00 0.412D+00 Coeff: -0.492D-02 0.249D+00 0.344D+00 0.412D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=2.81D-04 DE=-4.00D-05 OVMax= 3.26D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.39D-07 CP: 1.00D+00 8.20D-01 5.92D-01 4.55D-01 E= -2771.98740076021 Delta-E= -0.000001588962 Rises=F Damp=F DIIS: error= 6.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.98740076021 IErMin= 5 ErrMin= 6.01D-06 ErrMax= 6.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-08 BMatP= 2.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-02 0.871D-01 0.122D+00 0.196D+00 0.598D+00 Coeff: -0.308D-02 0.871D-01 0.122D+00 0.196D+00 0.598D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=3.88D-07 MaxDP=3.55D-05 DE=-1.59D-06 OVMax= 4.77D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.74D-07 CP: 1.00D+00 8.22D-01 5.91D-01 4.82D-01 6.51D-01 E= -2771.98740079554 Delta-E= -0.000000035338 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.98740079554 IErMin= 6 ErrMin= 2.55D-06 ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-09 BMatP= 5.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-02 0.303D-01 0.426D-01 0.786D-01 0.342D+00 0.508D+00 Coeff: -0.135D-02 0.303D-01 0.426D-01 0.786D-01 0.342D+00 0.508D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=1.21D-05 DE=-3.53D-08 OVMax= 2.15D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.47D-08 CP: 1.00D+00 8.22D-01 5.91D-01 4.86D-01 7.30D-01 CP: 6.64D-01 E= -2771.98740080167 Delta-E= -0.000000006125 Rises=F Damp=F DIIS: error= 9.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.98740080167 IErMin= 7 ErrMin= 9.67D-07 ErrMax= 9.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-10 BMatP= 7.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-03 0.761D-02 0.109D-01 0.229D-01 0.130D+00 0.293D+00 Coeff-Com: 0.536D+00 Coeff: -0.438D-03 0.761D-02 0.109D-01 0.229D-01 0.130D+00 0.293D+00 Coeff: 0.536D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=5.08D-08 MaxDP=6.62D-06 DE=-6.12D-09 OVMax= 9.41D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.76D-08 CP: 1.00D+00 8.22D-01 5.91D-01 4.88D-01 7.43D-01 CP: 7.12D-01 6.54D-01 E= -2771.98740080164 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 4.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2771.98740080167 IErMin= 8 ErrMin= 4.29D-07 ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 8.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-04-0.201D-02-0.264D-02-0.299D-02 0.939D-02 0.832D-01 Coeff-Com: 0.370D+00 0.545D+00 Coeff: 0.227D-04-0.201D-02-0.264D-02-0.299D-02 0.939D-02 0.832D-01 Coeff: 0.370D+00 0.545D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=2.36D-06 DE= 2.73D-11 OVMax= 3.42D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 8.22D-01 5.91D-01 4.88D-01 7.43D-01 CP: 7.33D-01 7.61D-01 6.03D-01 E= -2771.98740080232 Delta-E= -0.000000000678 Rises=F Damp=F DIIS: error= 4.84D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.98740080232 IErMin= 9 ErrMin= 4.84D-08 ErrMax= 4.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-12 BMatP= 2.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-04-0.122D-02-0.165D-02-0.245D-02-0.306D-02 0.183D-01 Coeff-Com: 0.124D+00 0.234D+00 0.632D+00 Coeff: 0.292D-04-0.122D-02-0.165D-02-0.245D-02-0.306D-02 0.183D-01 Coeff: 0.124D+00 0.234D+00 0.632D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=4.95D-09 MaxDP=2.57D-07 DE=-6.78D-10 OVMax= 6.52D-07 SCF Done: E(RB3LYP) = -2771.98740080 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0071 KE= 2.752395300109D+03 PE=-1.852927241901D+04 EE= 6.980555675387D+03 Leave Link 502 at Thu Oct 23 02:06:35 2014, MaxMem= 1048576000 cpu: 1237.6 (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 02:06:35 2014, MaxMem= 1048576000 cpu: 3.5 (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 02:06:35 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 02:07:31 2014, MaxMem= 1048576000 cpu: 440.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.17744864D-01 1.68618041D-01 5.17473101D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001951170 0.001831865 -0.000735461 2 6 0.005215522 0.004362306 0.003655832 3 6 0.001736705 -0.002809285 -0.002749313 4 6 -0.001258517 0.001710161 0.000757737 5 6 -0.000702779 -0.001175147 -0.000995331 6 1 0.000026554 0.000669108 0.002112084 7 1 0.001135147 0.000664249 -0.000016092 8 1 0.001331343 0.001087224 0.000104465 9 1 0.002067570 -0.000638276 -0.001535114 10 8 -0.007995434 -0.005565841 0.001267355 11 8 -0.001412050 0.002591501 -0.001099419 12 8 -0.001692739 -0.000530693 -0.000475007 13 1 0.000885548 0.000144464 0.000814107 14 8 -0.001102775 -0.001870849 -0.000130344 15 1 0.001023130 0.000545993 -0.000317236 16 6 -0.000030377 -0.001064808 0.003514718 17 8 0.002112943 0.000779022 -0.002541911 18 8 0.001932470 0.002104849 -0.000072107 19 6 -0.002532910 -0.001971032 0.000444264 20 1 0.000430578 0.000240551 0.000084439 21 1 0.000365473 0.000453601 -0.000037479 22 1 -0.000006310 0.000138059 0.000038811 23 6 0.004388547 -0.002521602 0.001763050 24 6 0.004195438 0.001963238 0.002593134 25 6 -0.000979361 0.000497388 -0.000766841 26 6 -0.002844725 -0.002313808 0.002616014 27 6 0.000173318 -0.001932032 -0.003811866 28 1 -0.000070878 0.000225114 -0.000645046 29 1 0.000248667 -0.000366371 0.000165627 30 1 0.001493358 -0.000508810 -0.000857467 31 1 -0.001947708 0.001034836 0.000027296 32 1 -0.001171942 0.000218792 -0.000452398 33 8 -0.004436719 0.001434335 0.003869052 34 8 -0.000473380 -0.005275585 0.000271996 35 8 0.005658860 0.002675992 0.001600531 36 1 -0.001174263 -0.002509462 0.000277761 37 8 0.000990885 -0.000583099 -0.000533223 38 1 -0.000354309 0.000938388 0.000160157 39 6 -0.006611358 0.007080668 0.001814283 40 8 0.005531339 -0.000289391 -0.015755770 41 8 0.002333591 -0.002784286 -0.005221288 42 6 -0.003339157 0.002276678 -0.004058035 43 1 -0.001125904 0.000788534 -0.000309594 44 1 -0.000209837 -0.000624449 0.000073876 45 1 -0.000133186 -0.000635901 0.001008276 46 6 0.003105669 0.003792999 0.000471686 47 6 -0.001323304 0.005219746 -0.002878010 48 6 0.000301435 -0.001994193 0.003724088 49 6 -0.000352186 -0.002491184 -0.002378932 50 6 -0.001077452 0.004293976 0.000798344 51 1 0.000174322 -0.003525989 -0.001805588 52 1 -0.001693013 0.001475854 -0.000116965 53 1 0.000865731 0.001497833 0.000842949 54 1 -0.003346771 -0.001649956 -0.001659973 55 1 0.002200487 -0.000531318 0.000867409 56 8 -0.002772796 -0.002549631 0.001806102 57 8 0.002013365 -0.000816090 0.001679511 58 1 -0.000956252 0.000167752 -0.001390729 59 8 0.001172987 -0.001399356 -0.003401054 60 1 -0.000682683 0.000792590 0.002272390 61 8 -0.002879943 -0.000415939 -0.003318205 62 1 -0.000501122 0.000895097 -0.000087766 63 6 0.001348369 0.006258900 -0.009488643 64 8 0.002315583 -0.003114573 0.004190274 65 8 -0.000462384 -0.002411385 0.004710221 66 6 0.001595865 0.002236048 -0.000815216 67 1 -0.000093265 -0.000325837 0.000169135 68 1 -0.000260920 -0.000997721 -0.000151300 69 1 0.000130180 0.000308216 0.000083123 70 19 0.001458898 -0.005202027 0.019958629 ------------------------------------------------------------------- Cartesian Forces: Max 0.019958629 RMS 0.002933572 Leave Link 716 at Thu Oct 23 02:07:31 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 0.026006398 RMS 0.002846309 Search for a local minimum. Step number 8 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28463D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 7 5 8 ITU= 0 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00306 0.00417 0.00499 0.00520 Eigenvalues --- 0.00529 0.00689 0.00711 0.00767 0.00887 Eigenvalues --- 0.00973 0.01044 0.01094 0.01230 0.01245 Eigenvalues --- 0.01395 0.01444 0.01501 0.01544 0.01547 Eigenvalues --- 0.01552 0.01575 0.01589 0.01603 0.01612 Eigenvalues --- 0.01631 0.01649 0.01700 0.01823 0.01935 Eigenvalues --- 0.02090 0.02256 0.02318 0.02504 0.02590 Eigenvalues --- 0.02942 0.03149 0.03230 0.03378 0.03953 Eigenvalues --- 0.04024 0.04212 0.04424 0.04576 0.04686 Eigenvalues --- 0.04742 0.04769 0.04836 0.04863 0.04899 Eigenvalues --- 0.04977 0.04996 0.05244 0.05343 0.05409 Eigenvalues --- 0.05414 0.05678 0.05798 0.05909 0.05931 Eigenvalues --- 0.06386 0.06490 0.06599 0.06788 0.06835 Eigenvalues --- 0.07027 0.07150 0.07173 0.07198 0.07263 Eigenvalues --- 0.07582 0.07761 0.08093 0.08512 0.09274 Eigenvalues --- 0.09334 0.09948 0.10009 0.10115 0.10214 Eigenvalues --- 0.10590 0.10801 0.10826 0.10869 0.11303 Eigenvalues --- 0.12129 0.13267 0.14242 0.14674 0.15088 Eigenvalues --- 0.15225 0.15432 0.15647 0.15982 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16029 Eigenvalues --- 0.16147 0.16185 0.16576 0.16777 0.17512 Eigenvalues --- 0.17802 0.18090 0.18517 0.19356 0.19562 Eigenvalues --- 0.19746 0.19927 0.20358 0.20478 0.21135 Eigenvalues --- 0.21829 0.22349 0.23663 0.24170 0.24577 Eigenvalues --- 0.24731 0.24941 0.24975 0.24998 0.25000 Eigenvalues --- 0.25042 0.25217 0.25505 0.26265 0.26397 Eigenvalues --- 0.26449 0.26716 0.26783 0.26883 0.26995 Eigenvalues --- 0.28689 0.29224 0.30012 0.31275 0.31373 Eigenvalues --- 0.31501 0.31528 0.31533 0.31568 0.31584 Eigenvalues --- 0.31653 0.31768 0.31810 0.31941 0.32001 Eigenvalues --- 0.32092 0.32100 0.33465 0.33789 0.33970 Eigenvalues --- 0.34022 0.34119 0.34184 0.34203 0.34228 Eigenvalues --- 0.34401 0.34414 0.35361 0.36423 0.38742 Eigenvalues --- 0.40132 0.40478 0.41044 0.41255 0.42108 Eigenvalues --- 0.42354 0.42936 0.43528 0.43600 0.44058 Eigenvalues --- 0.44310 0.44362 0.44667 0.44729 0.44877 Eigenvalues --- 0.45243 0.45561 0.45771 0.47693 0.52031 Eigenvalues --- 0.54310 0.55445 0.56795 0.57582 0.57712 Eigenvalues --- 0.57815 0.57899 0.58059 0.58192 0.92934 Eigenvalues --- 0.97738 1.00532 1.01096 1.69977 RFO step: Lambda=-1.70166966D-02 EMin= 2.73708264D-03 Quartic linear search produced a step of 0.00209. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.10148049 RMS(Int)= 0.00247276 Iteration 2 RMS(Cart)= 0.00672584 RMS(Int)= 0.00013456 Iteration 3 RMS(Cart)= 0.00003032 RMS(Int)= 0.00013356 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013356 ITry= 1 IFail=0 DXMaxC= 7.11D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53175 -0.00027 0.00000 0.00001 0.00005 2.53180 R2 2.58760 0.00146 0.00000 0.00217 0.00218 2.58978 R3 2.85025 0.00218 0.00001 0.00737 0.00738 2.85762 R4 2.90191 -0.00029 0.00000 -0.00462 -0.00466 2.89725 R5 2.05399 0.00076 0.00000 -0.00141 -0.00141 2.05258 R6 2.70678 -0.00007 -0.00001 -0.00041 -0.00046 2.70632 R7 2.68983 0.00072 -0.00001 0.00032 0.00032 2.69015 R8 2.88743 0.00105 0.00000 0.00026 0.00025 2.88768 R9 2.08660 0.00063 0.00000 0.00001 0.00001 2.08662 R10 2.67038 -0.00026 0.00000 0.00075 0.00075 2.67113 R11 2.84185 -0.00020 0.00000 0.00014 0.00019 2.84204 R12 2.06857 0.00101 0.00000 0.00033 0.00033 2.06890 R13 2.69163 -0.00014 0.00000 0.00241 0.00241 2.69404 R14 2.05090 0.00052 0.00000 -0.00019 -0.00019 2.05071 R15 2.71118 0.00246 0.00000 0.00589 0.00590 2.71708 R16 1.84058 -0.00101 0.00000 0.00157 0.00156 1.84214 R17 1.83975 -0.00110 0.00000 0.00121 0.00121 1.84095 R18 2.51297 -0.00165 -0.00001 -0.00675 -0.00676 2.50621 R19 2.30128 0.00284 0.00000 0.00269 0.00269 2.30397 R20 2.72383 0.00199 0.00000 0.00757 0.00756 2.73139 R21 2.06712 -0.00031 0.00000 -0.00113 -0.00113 2.06598 R22 2.06439 -0.00022 0.00000 -0.00112 -0.00112 2.06327 R23 2.05817 0.00002 0.00000 -0.00056 -0.00056 2.05761 R24 2.89910 0.00207 0.00000 -0.00216 -0.00214 2.89696 R25 2.07285 0.00050 0.00000 -0.00140 -0.00140 2.07146 R26 2.70552 0.00245 0.00000 -0.00181 -0.00184 2.70367 R27 2.88090 0.00195 0.00001 0.00062 0.00063 2.88153 R28 2.89090 -0.00056 0.00000 0.00054 0.00059 2.89149 R29 2.07127 0.00045 0.00000 -0.00174 -0.00174 2.06953 R30 2.70999 -0.00058 0.00000 -0.00035 -0.00037 2.70962 R31 2.65436 -0.00440 -0.00002 -0.00884 -0.00886 2.64551 R32 2.93712 0.00002 0.00000 -0.00100 -0.00101 2.93611 R33 2.07367 0.00044 0.00000 -0.00140 -0.00139 2.07228 R34 2.66990 0.00109 0.00000 0.00314 0.00313 2.67303 R35 2.92937 0.00113 0.00001 0.00248 0.00246 2.93183 R36 2.07207 0.00110 0.00000 0.00051 0.00051 2.07258 R37 2.68727 -0.00076 0.00000 0.00046 0.00046 2.68773 R38 2.05827 0.00119 0.00000 -0.00019 -0.00018 2.05809 R39 2.69992 0.00295 0.00000 0.00047 0.00047 2.70038 R40 1.84901 -0.00081 0.00000 -0.00114 -0.00114 1.84787 R41 1.83519 -0.00101 0.00000 0.00136 0.00136 1.83655 R42 2.57631 -0.00420 -0.00001 -0.01002 -0.00986 2.56645 R43 2.27691 0.00186 0.00000 0.00099 0.00099 2.27791 R44 6.43924 0.00444 0.00010 0.07041 0.07034 6.50958 R45 2.72870 -0.00009 0.00000 0.00156 0.00194 2.73064 R46 4.57526 0.00996 0.00010 0.12450 0.12518 4.70043 R47 2.06153 0.00021 0.00000 -0.00007 -0.00007 2.06145 R48 2.06479 0.00015 0.00000 0.00015 0.00015 2.06494 R49 2.06193 0.00012 0.00000 -0.00038 -0.00038 2.06155 R50 6.23277 0.00594 0.00008 0.11142 0.11100 6.34377 R51 2.93955 0.00292 0.00000 0.00005 0.00002 2.93957 R52 2.07869 -0.00043 0.00000 -0.00316 -0.00316 2.07554 R53 2.67689 0.00126 0.00000 -0.00010 -0.00012 2.67677 R54 2.89213 -0.00207 0.00001 0.00248 0.00249 2.89461 R55 2.89104 0.00100 0.00001 0.00257 0.00260 2.89364 R56 2.06392 0.00079 0.00000 -0.00042 -0.00041 2.06350 R57 2.68632 -0.00093 -0.00001 -0.00036 -0.00037 2.68595 R58 2.66741 0.00067 0.00000 0.00329 0.00329 2.67070 R59 2.88137 0.00090 0.00001 0.00324 0.00327 2.88464 R60 2.06338 0.00071 0.00000 -0.00050 -0.00049 2.06289 R61 2.67843 0.00054 0.00000 0.00348 0.00348 2.68191 R62 2.89037 -0.00284 0.00000 -0.00679 -0.00679 2.88358 R63 2.07997 0.00085 0.00000 0.00033 0.00033 2.08030 R64 2.68372 0.00163 0.00000 -0.00031 -0.00031 2.68341 R65 2.06013 0.00182 0.00001 0.00189 0.00189 2.06203 R66 1.83532 -0.00112 0.00000 0.00123 0.00122 1.83654 R67 1.84278 -0.00084 0.00000 0.00172 0.00172 1.84450 R68 1.84268 -0.00094 0.00000 0.00182 0.00181 1.84449 R69 2.55901 -0.00456 -0.00002 -0.01155 -0.01157 2.54744 R70 2.28534 0.00327 0.00000 0.00295 0.00295 2.28829 R71 2.71560 0.00138 0.00000 0.00534 0.00533 2.72093 R72 2.06895 -0.00021 0.00000 -0.00060 -0.00060 2.06835 R73 2.05983 0.00091 0.00000 0.00110 0.00110 2.06093 R74 2.06006 0.00001 0.00000 -0.00041 -0.00041 2.05964 A1 2.20058 -0.00024 0.00000 -0.00122 -0.00138 2.19920 A2 2.14156 0.00177 0.00001 0.00499 0.00499 2.14654 A3 1.93570 -0.00159 -0.00001 -0.00572 -0.00572 1.92998 A4 1.94028 0.00046 0.00000 -0.00217 -0.00214 1.93814 A5 1.94826 -0.00186 0.00000 -0.01073 -0.01093 1.93733 A6 1.99429 -0.00207 0.00001 -0.00265 -0.00258 1.99170 A7 1.85010 -0.00002 0.00000 0.00538 0.00543 1.85553 A8 1.94635 -0.00095 0.00000 -0.00531 -0.00539 1.94096 A9 1.77300 0.00484 -0.00002 0.01730 0.01735 1.79035 A10 1.96091 0.00041 -0.00001 -0.00161 -0.00176 1.95915 A11 1.85939 -0.00002 -0.00001 -0.00614 -0.00614 1.85325 A12 1.87065 -0.00003 0.00001 0.00907 0.00915 1.87980 A13 1.89287 -0.00055 0.00000 -0.00089 -0.00089 1.89199 A14 1.95587 -0.00015 0.00000 -0.00394 -0.00389 1.95198 A15 1.92179 0.00037 0.00000 0.00355 0.00353 1.92533 A16 1.91281 0.00005 0.00000 0.00235 0.00228 1.91509 A17 1.88244 -0.00040 -0.00001 -0.00775 -0.00774 1.87469 A18 1.94130 -0.00050 0.00000 -0.00412 -0.00410 1.93720 A19 1.93383 0.00026 -0.00001 -0.00406 -0.00408 1.92975 A20 1.98370 0.00012 0.00001 0.00639 0.00644 1.99014 A21 1.80516 0.00047 0.00000 0.00640 0.00638 1.81154 A22 2.11214 -0.00042 0.00000 -0.00230 -0.00237 2.10977 A23 2.09824 -0.00027 0.00000 -0.00291 -0.00289 2.09535 A24 2.07278 0.00069 0.00000 0.00517 0.00520 2.07798 A25 2.04686 0.00066 0.00000 -0.00327 -0.00355 2.04331 A26 2.13870 -0.00583 0.00002 0.01576 0.01578 2.15448 A27 1.87087 -0.00092 -0.00001 -0.00543 -0.00543 1.86544 A28 1.89495 -0.00065 -0.00001 -0.00460 -0.00461 1.89034 A29 2.10319 -0.00098 0.00001 -0.00412 -0.00411 2.09907 A30 2.08048 0.00016 0.00001 -0.00779 -0.00779 2.07269 A31 2.09942 0.00082 -0.00002 0.01183 0.01180 2.11123 A32 2.10312 0.00108 0.00000 0.00555 0.00554 2.10866 A33 1.93499 -0.00048 0.00000 -0.00418 -0.00419 1.93080 A34 1.93024 -0.00071 0.00000 -0.00503 -0.00505 1.92520 A35 1.83472 0.00011 -0.00001 0.00180 0.00180 1.83652 A36 1.92589 0.00040 0.00001 0.00295 0.00294 1.92883 A37 1.91572 0.00026 0.00000 0.00151 0.00152 1.91724 A38 1.92038 0.00041 0.00001 0.00294 0.00295 1.92333 A39 1.88927 0.00184 0.00000 0.01086 0.01087 1.90015 A40 1.95640 0.00184 -0.00001 -0.00197 -0.00214 1.95426 A41 1.91818 -0.00474 0.00000 -0.01071 -0.01074 1.90744 A42 1.90555 -0.00320 0.00003 0.00698 0.00695 1.91251 A43 1.86790 -0.00031 0.00000 -0.00113 -0.00110 1.86680 A44 1.92403 0.00442 -0.00001 -0.00356 -0.00353 1.92050 A45 1.86051 0.00185 -0.00001 -0.00100 -0.00099 1.85953 A46 1.92825 0.00211 0.00000 0.00190 0.00171 1.92996 A47 2.08745 -0.01816 0.00003 -0.00857 -0.00852 2.07893 A48 1.93257 -0.00254 0.00000 -0.00631 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1.00494 D189 3.05846 0.00058 0.00001 0.01363 0.01364 3.07210 Item Value Threshold Converged? Maximum Force 0.026006 0.000450 NO RMS Force 0.002846 0.000300 NO Maximum Displacement 0.711058 0.001800 NO RMS Displacement 0.106230 0.001200 NO Predicted change in Energy=-8.068343D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:07:31 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.641139 0.176593 1.599643 2 6 0 -3.109243 -1.483013 -0.036945 3 6 0 -4.396723 -1.046865 -0.745994 4 6 0 -4.626258 0.461020 -0.652869 5 6 0 -4.349358 0.931052 0.748643 6 1 0 -5.224184 -1.558350 -0.223572 7 1 0 -3.943282 0.940745 -1.361408 8 1 0 -4.720568 1.901380 1.062177 9 1 0 -3.021488 -2.565489 -0.018660 10 8 0 -3.106241 -1.056022 1.330039 11 8 0 -1.927861 -0.879198 -0.552967 12 8 0 -4.318156 -1.484948 -2.087599 13 1 0 -5.065473 -1.077424 -2.562692 14 8 0 -5.920285 0.811570 -1.137646 15 1 0 -6.584311 0.470602 -0.511660 16 6 0 -3.176352 0.673930 2.949956 17 8 0 -3.698337 0.174543 4.062176 18 8 0 -2.301539 1.522038 2.993334 19 6 0 -4.714701 -0.851689 4.007358 20 1 0 -5.560273 -0.524065 3.396692 21 1 0 -4.295279 -1.779708 3.613703 22 1 0 -5.035542 -0.991733 5.038390 23 6 0 -0.406234 -0.089649 -2.118886 24 6 0 0.971595 -1.010468 -0.325148 25 6 0 1.022445 -2.282873 -1.173458 26 6 0 -0.421904 -2.562767 -1.673024 27 6 0 -1.299993 -1.288198 -1.780085 28 1 0 0.061883 -0.261215 -3.095110 29 1 0 1.335839 -3.111321 -0.526931 30 1 0 -0.316704 -2.951772 -2.693071 31 1 0 -2.051112 -1.422100 -2.557271 32 1 0 0.218807 -1.183202 0.451268 33 8 0 0.607544 0.118291 -1.130969 34 8 0 2.107490 -0.628424 0.398472 35 8 0 1.847438 -2.168747 -2.316786 36 1 0 2.769190 -2.292011 -2.014512 37 8 0 -1.112830 -3.482124 -0.836184 38 1 0 -0.730862 -4.365659 -0.970264 39 6 0 -1.269279 1.160278 -2.252951 40 8 0 -1.095953 2.057502 -1.248263 41 8 0 -2.052700 1.318074 -3.155382 42 6 0 -1.624551 3.383878 -1.470317 43 1 0 -1.388995 3.697338 -2.488287 44 1 0 -2.707606 3.414995 -1.328686 45 1 0 -1.115649 4.030122 -0.753721 46 6 0 3.701341 1.167773 0.325774 47 6 0 5.012404 0.162636 2.067659 48 6 0 4.740231 -1.239498 1.515695 49 6 0 4.445562 -1.178718 0.019151 50 6 0 3.300376 -0.212393 -0.269306 51 1 0 4.582882 1.563533 -0.196317 52 1 0 3.867615 -1.659115 2.019809 53 1 0 5.334131 -0.802712 -0.510874 54 1 0 3.140660 -0.133848 -1.345870 55 1 0 5.000846 0.164194 3.159555 56 8 0 3.978068 1.070129 1.711530 57 8 0 6.271940 0.550240 1.557099 58 1 0 6.651239 1.240067 2.126990 59 8 0 5.812639 -2.132080 1.775286 60 1 0 6.626077 -1.672067 1.493479 61 8 0 4.106594 -2.468022 -0.469931 62 1 0 4.738309 -3.090798 -0.062759 63 6 0 2.551975 2.169465 0.177878 64 8 0 2.349361 2.737924 -1.027542 65 8 0 1.801489 2.451968 1.085219 66 6 0 3.302912 2.703336 -2.105841 67 1 0 4.197840 3.276821 -1.844694 68 1 0 3.574535 1.687081 -2.393685 69 1 0 2.802814 3.185361 -2.945765 70 19 0 -0.781629 1.454561 1.144358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1395313 0.0599594 0.0579949 Leave Link 202 at Thu Oct 23 02:07:31 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 6045.1694324845 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= 70 NActive= 70 NUniq= 70 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 02:07:31 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= 668 RedAO= T EigKep= 1.01D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 637 645 645 646 647 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:07:32 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:07:33 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= -0.011023 -0.023797 0.007414 Rot= 1.000000 -0.000539 0.000526 -0.000391 Ang= -0.10 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= -2771.80670881411 Leave Link 401 at Thu Oct 23 02:07:45 2014, MaxMem= 1048576000 cpu: 97.5 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 870000000 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= -2771.95667668694 DIIS: error= 2.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.95667668694 IErMin= 1 ErrMin= 2.90D-03 ErrMax= 2.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-02 BMatP= 1.68D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.90D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.913 Goal= None Shift= 0.000 GapD= 0.913 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.72D-04 MaxDP=1.73D-02 OVMax= 2.09D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.72D-04 CP: 1.00D+00 E= -2771.98556993777 Delta-E= -0.028893250828 Rises=F Damp=F DIIS: error= 7.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.98556993777 IErMin= 2 ErrMin= 7.55D-04 ErrMax= 7.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 1.68D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.55D-03 Coeff-Com: 0.285D-01 0.972D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.282D-01 0.972D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.27D-04 MaxDP=9.97D-03 DE=-2.89D-02 OVMax= 2.10D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.26D-04 CP: 1.00D+00 9.79D-01 E= -2771.98402432921 Delta-E= 0.001545608560 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.98556993777 IErMin= 2 ErrMin= 7.55D-04 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-03 BMatP= 1.10D-03 IDIUse=3 WtCom= 2.11D-01 WtEn= 7.89D-01 Coeff-Com: -0.376D-01 0.664D+00 0.374D+00 Coeff-En: 0.000D+00 0.691D+00 0.309D+00 Coeff: -0.794D-02 0.685D+00 0.323D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.91D-05 MaxDP=6.88D-03 DE= 1.55D-03 OVMax= 1.26D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.46D-05 CP: 1.00D+00 1.02D+00 5.06D-01 E= -2771.98661542445 Delta-E= -0.002591095243 Rises=F Damp=F DIIS: error= 9.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.98661542445 IErMin= 4 ErrMin= 9.93D-05 ErrMax= 9.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-05 BMatP= 1.10D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-01 0.271D+00 0.122D+00 0.628D+00 Coeff: -0.216D-01 0.271D+00 0.122D+00 0.628D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=6.91D-04 DE=-2.59D-03 OVMax= 1.38D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.81D-06 CP: 1.00D+00 1.04D+00 4.48D-01 6.86D-01 E= -2771.98664742973 Delta-E= -0.000032005279 Rises=F Damp=F DIIS: error= 6.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.98664742973 IErMin= 5 ErrMin= 6.12D-05 ErrMax= 6.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 4.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.855D-02 0.916D-01 0.330D-01 0.370D+00 0.514D+00 Coeff: -0.855D-02 0.916D-01 0.330D-01 0.370D+00 0.514D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=3.69D-04 DE=-3.20D-05 OVMax= 7.91D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.64D-06 CP: 1.00D+00 1.04D+00 4.53D-01 7.56D-01 6.87D-01 E= -2771.98665529193 Delta-E= -0.000007862203 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.98665529193 IErMin= 6 ErrMin= 1.75D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-02 0.167D-01 0.327D-02 0.127D+00 0.285D+00 0.570D+00 Coeff: -0.204D-02 0.167D-01 0.327D-02 0.127D+00 0.285D+00 0.570D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=1.89D-04 DE=-7.86D-06 OVMax= 4.25D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 1.04D+00 4.53D-01 7.73D-01 7.44D-01 CP: 6.69D-01 E= -2771.98665605551 Delta-E= -0.000000763577 Rises=F Damp=F DIIS: error= 9.20D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.98665605551 IErMin= 7 ErrMin= 9.20D-06 ErrMax= 9.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03-0.230D-02-0.236D-02 0.303D-01 0.112D+00 0.360D+00 Coeff-Com: 0.502D+00 Coeff: -0.122D-03-0.230D-02-0.236D-02 0.303D-01 0.112D+00 0.360D+00 Coeff: 0.502D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.52D-07 MaxDP=7.04D-05 DE=-7.64D-07 OVMax= 1.69D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.48D-07 CP: 1.00D+00 1.04D+00 4.54D-01 7.74D-01 7.50D-01 CP: 7.39D-01 5.86D-01 E= -2771.98665622619 Delta-E= -0.000000170681 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.98665622619 IErMin= 8 ErrMin= 2.47D-06 ErrMax= 2.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 2.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-03-0.364D-02-0.171D-02 0.729D-03 0.280D-01 0.136D+00 Coeff-Com: 0.289D+00 0.551D+00 Coeff: 0.192D-03-0.364D-02-0.171D-02 0.729D-03 0.280D-01 0.136D+00 Coeff: 0.289D+00 0.551D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=1.41D-05 DE=-1.71D-07 OVMax= 3.30D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.04D+00 4.54D-01 7.74D-01 7.56D-01 CP: 7.45D-01 6.40D-01 7.06D-01 E= -2771.98665624200 Delta-E= -0.000000015807 Rises=F Damp=F DIIS: error= 5.56D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.98665624200 IErMin= 9 ErrMin= 5.56D-07 ErrMax= 5.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 1.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-03-0.152D-02-0.532D-03-0.286D-02 0.169D-02 0.274D-01 Coeff-Com: 0.856D-01 0.267D+00 0.623D+00 Coeff: 0.103D-03-0.152D-02-0.532D-03-0.286D-02 0.169D-02 0.274D-01 Coeff: 0.856D-01 0.267D+00 0.623D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.40D-08 MaxDP=5.91D-06 DE=-1.58D-08 OVMax= 1.02D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.84D-08 CP: 1.00D+00 1.04D+00 4.54D-01 7.74D-01 7.57D-01 CP: 7.50D-01 6.54D-01 7.54D-01 8.02D-01 E= -2771.98665624328 Delta-E= -0.000000001288 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.98665624328 IErMin=10 ErrMin= 2.86D-07 ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-04-0.361D-03-0.640D-04-0.169D-02-0.264D-02-0.223D-02 Coeff-Com: 0.103D-01 0.781D-01 0.351D+00 0.568D+00 Coeff: 0.321D-04-0.361D-03-0.640D-04-0.169D-02-0.264D-02-0.223D-02 Coeff: 0.103D-01 0.781D-01 0.351D+00 0.568D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.13D-08 MaxDP=2.33D-06 DE=-1.29D-09 OVMax= 4.26D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.22D-08 CP: 1.00D+00 1.04D+00 4.54D-01 7.74D-01 7.57D-01 CP: 7.51D-01 6.56D-01 7.72D-01 8.76D-01 7.36D-01 E= -2771.98665624316 Delta-E= 0.000000000120 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2771.98665624328 IErMin=11 ErrMin= 1.58D-07 ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-11 BMatP= 2.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-05 0.319D-04 0.529D-04-0.601D-03-0.200D-02-0.619D-02 Coeff-Com: -0.819D-02 0.540D-02 0.125D+00 0.377D+00 0.510D+00 Coeff: 0.330D-05 0.319D-04 0.529D-04-0.601D-03-0.200D-02-0.619D-02 Coeff: -0.819D-02 0.540D-02 0.125D+00 0.377D+00 0.510D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=1.28D-06 DE= 1.20D-10 OVMax= 1.78D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.73D-09 CP: 1.00D+00 1.04D+00 4.54D-01 7.74D-01 7.57D-01 CP: 7.51D-01 6.57D-01 7.76D-01 8.97D-01 8.05D-01 CP: 6.30D-01 E= -2771.98665624333 Delta-E= -0.000000000164 Rises=F Damp=F DIIS: error= 3.72D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.98665624333 IErMin=12 ErrMin= 3.72D-08 ErrMax= 3.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-12 BMatP= 6.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-05 0.657D-04 0.378D-04-0.131D-03-0.812D-03-0.327D-02 Coeff-Com: -0.620D-02-0.736D-02 0.241D-01 0.139D+00 0.287D+00 0.567D+00 Coeff: -0.216D-05 0.657D-04 0.378D-04-0.131D-03-0.812D-03-0.327D-02 Coeff: -0.620D-02-0.736D-02 0.241D-01 0.139D+00 0.287D+00 0.567D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.11D-09 MaxDP=3.00D-07 DE=-1.64D-10 OVMax= 5.45D-07 SCF Done: E(RB3LYP) = -2771.98665624 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0071 KE= 2.752449454648D+03 PE=-1.857104579225D+04 EE= 7.001440248872D+03 Leave Link 502 at Thu Oct 23 02:11:19 2014, MaxMem= 1048576000 cpu: 1704.2 (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 02:11:19 2014, MaxMem= 1048576000 cpu: 3.5 (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 02:11:19 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 02:12:15 2014, MaxMem= 1048576000 cpu: 444.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.20928818D-01-1.31874842D-01 4.33375914D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002440537 0.003181190 -0.000330689 2 6 0.004521353 0.002252871 -0.001477126 3 6 0.000224115 -0.002803060 -0.002463740 4 6 -0.001069705 0.000876280 -0.000834127 5 6 -0.000861279 -0.001444243 -0.000000053 6 1 -0.000451211 0.000414528 0.001452738 7 1 0.000318471 0.001477510 0.000101274 8 1 0.001036398 0.001213530 -0.000178012 9 1 0.001881980 -0.001450236 -0.000342351 10 8 -0.004229987 -0.005543235 0.000790328 11 8 -0.002972783 0.000646798 0.004038616 12 8 -0.001913126 0.000039782 0.000586007 13 1 0.001331993 -0.000245778 0.000830952 14 8 -0.000023483 -0.001795128 0.001663074 15 1 0.000994820 0.000772185 -0.001036695 16 6 -0.005989545 -0.003510708 0.002582369 17 8 0.002957852 0.001477775 -0.001361990 18 8 -0.010341485 0.001613795 0.016049919 19 6 -0.001609370 -0.001075100 -0.000340060 20 1 0.000315884 0.000189576 -0.000046417 21 1 0.000248618 0.000170342 -0.000031008 22 1 0.000371782 0.000402034 0.000159062 23 6 0.004877495 -0.000964497 0.000475065 24 6 0.004945438 0.002929587 -0.001215970 25 6 -0.002620262 0.000055086 0.000007420 26 6 -0.002512356 -0.001636471 0.001358633 27 6 0.000654044 -0.001463893 -0.002264964 28 1 0.000389915 -0.000452610 -0.000575082 29 1 0.000769238 -0.000450578 0.000208786 30 1 0.000238106 -0.000676008 -0.000839202 31 1 -0.001785078 0.000615403 0.000064774 32 1 -0.000287501 -0.000217137 0.001560122 33 8 -0.005146362 -0.000540259 0.002022828 34 8 -0.000839671 -0.005281096 0.001682784 35 8 0.005428202 0.002038971 0.002211885 36 1 -0.001050186 -0.002890476 0.000158483 37 8 0.000757742 0.000220495 -0.000417883 38 1 -0.000642158 0.001648627 0.000124885 39 6 -0.003086808 0.004069839 0.002160321 40 8 0.002445000 0.001934810 -0.011073057 41 8 0.000706558 0.000367672 -0.004002682 42 6 -0.001047810 0.002079103 -0.004813403 43 1 -0.000817954 0.001231757 -0.000148042 44 1 -0.000148210 -0.001561020 0.000592364 45 1 -0.000378021 -0.000361689 0.000447266 46 6 0.000232328 0.003053544 -0.000999147 47 6 -0.001292121 0.003247698 -0.002678159 48 6 0.001208084 -0.001840971 0.002214782 49 6 -0.000259671 -0.001938715 -0.001675626 50 6 -0.000220660 0.005423974 0.000084631 51 1 0.000639527 -0.003338783 -0.001282134 52 1 -0.000933968 0.000593217 0.000587973 53 1 0.000894991 0.000572438 0.000432662 54 1 -0.002319308 0.000022043 -0.000872959 55 1 0.001131484 -0.000232697 0.000991315 56 8 -0.000264738 -0.001794207 0.002663579 57 8 0.001158335 0.000212848 0.001284984 58 1 -0.001402062 -0.000413399 -0.001506197 59 8 0.000543036 0.000111847 -0.002825970 60 1 -0.001049517 -0.000070780 0.002209647 61 8 -0.000859066 -0.000962342 -0.002382349 62 1 -0.001079659 0.000774491 -0.000906864 63 6 0.001787891 0.003547319 -0.002238795 64 8 -0.000091103 -0.000016918 0.000600426 65 8 -0.004361413 -0.003070938 0.000091023 66 6 0.000398117 0.001334443 0.001502938 67 1 0.000211772 -0.000434896 0.000067563 68 1 -0.000022012 -0.001379105 0.000031455 69 1 -0.000268189 0.000362801 0.000217754 70 19 0.023067807 -0.001319238 -0.003149934 ------------------------------------------------------------------- Cartesian Forces: Max 0.023067807 RMS 0.002902920 Leave Link 716 at Thu Oct 23 02:12:15 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. Internal Forces: Max 0.149130395 RMS 0.011920683 Search for a local minimum. Step number 9 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11921D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 7 5 9 8 DE= 7.45D-04 DEPred=-8.07D-03 R=-9.23D-02 Trust test=-9.23D-02 RLast= 3.97D-01 DXMaxT set to 1.06D-01 ITU= -1 0 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51174. Iteration 1 RMS(Cart)= 0.05389531 RMS(Int)= 0.00076645 Iteration 2 RMS(Cart)= 0.00131363 RMS(Int)= 0.00003333 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00003332 ITry= 1 IFail=0 DXMaxC= 3.61D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53180 0.00013 -0.00003 0.00000 -0.00004 2.53176 R2 2.58978 0.00891 -0.00112 0.00000 -0.00112 2.58866 R3 2.85762 0.01065 -0.00378 0.00000 -0.00378 2.85385 R4 2.89725 0.00184 0.00239 0.00000 0.00239 2.89965 R5 2.05258 0.00159 0.00072 0.00000 0.00072 2.05331 R6 2.70632 0.01143 0.00024 0.00000 0.00025 2.70657 R7 2.69015 0.01957 -0.00016 0.00000 -0.00016 2.68998 R8 2.88768 0.00231 -0.00013 0.00000 -0.00013 2.88755 R9 2.08662 0.00084 -0.00001 0.00000 -0.00001 2.08661 R10 2.67113 -0.00132 -0.00039 0.00000 -0.00039 2.67075 R11 2.84204 0.00315 -0.00010 0.00000 -0.00011 2.84193 R12 2.06890 0.00078 -0.00017 0.00000 -0.00017 2.06873 R13 2.69404 -0.00135 -0.00123 0.00000 -0.00123 2.69280 R14 2.05071 0.00068 0.00010 0.00000 0.00010 2.05081 R15 2.71708 0.02377 -0.00302 0.00000 -0.00302 2.71406 R16 1.84214 -0.00153 -0.00080 0.00000 -0.00080 1.84134 R17 1.84095 -0.00161 -0.00062 0.00000 -0.00062 1.84034 R18 2.50621 -0.00269 0.00346 0.00000 0.00346 2.50967 R19 2.30397 -0.00573 -0.00137 0.00000 -0.00137 2.30259 R20 2.73139 0.00070 -0.00387 0.00000 -0.00387 2.72752 R21 2.06598 -0.00017 0.00058 0.00000 0.00058 2.06656 R22 2.06327 -0.00004 0.00058 0.00000 0.00058 2.06384 R23 2.05761 -0.00001 0.00029 0.00000 0.00029 2.05790 R24 2.89696 0.01889 0.00109 0.00000 0.00109 2.89805 R25 2.07146 0.00075 0.00071 0.00000 0.00071 2.07217 R26 2.70367 0.00194 0.00094 0.00000 0.00095 2.70462 R27 2.88153 -0.00470 -0.00032 0.00000 -0.00032 2.88121 R28 2.89149 -0.00765 -0.00030 0.00000 -0.00031 2.89117 R29 2.06953 0.00134 0.00089 0.00000 0.00089 2.07042 R30 2.70962 0.00130 0.00019 0.00000 0.00019 2.70981 R31 2.64551 -0.00755 0.00453 0.00000 0.00453 2.65004 R32 2.93611 -0.00059 0.00052 0.00000 0.00052 2.93663 R33 2.07228 0.00068 0.00071 0.00000 0.00071 2.07299 R34 2.67303 0.00057 -0.00160 0.00000 -0.00160 2.67143 R35 2.93183 0.00294 -0.00126 0.00000 -0.00125 2.93058 R36 2.07258 0.00104 -0.00026 0.00000 -0.00026 2.07232 R37 2.68773 -0.00144 -0.00023 0.00000 -0.00023 2.68750 R38 2.05809 0.00111 0.00009 0.00000 0.00009 2.05818 R39 2.70038 -0.00201 -0.00024 0.00000 -0.00024 2.70014 R40 1.84787 -0.00058 0.00058 0.00000 0.00058 1.84845 R41 1.83655 -0.00177 -0.00069 0.00000 -0.00069 1.83586 R42 2.56645 -0.00447 0.00505 0.00000 0.00500 2.57145 R43 2.27791 0.00259 -0.00051 0.00000 -0.00051 2.27740 R44 6.50958 -0.00906 -0.03600 0.00000 -0.03595 6.47363 R45 2.73064 -0.00444 -0.00099 0.00000 -0.00109 2.72955 R46 4.70043 0.00166 -0.06406 0.00000 -0.06420 4.63623 R47 2.06145 0.00031 0.00004 0.00000 0.00004 2.06149 R48 2.06494 0.00018 -0.00008 0.00000 -0.00008 2.06486 R49 2.06155 -0.00010 0.00019 0.00000 0.00019 2.06175 R50 6.34377 0.00942 -0.05680 0.00000 -0.05668 6.28709 R51 2.93957 -0.00174 -0.00001 0.00000 0.00000 2.93957 R52 2.07554 -0.00008 0.00161 0.00000 0.00161 2.07715 R53 2.67677 0.00112 0.00006 0.00000 0.00007 2.67684 R54 2.89461 0.00197 -0.00127 0.00000 -0.00127 2.89334 R55 2.89364 0.00184 -0.00133 0.00000 -0.00134 2.89230 R56 2.06350 0.00098 0.00021 0.00000 0.00021 2.06371 R57 2.68595 -0.00016 0.00019 0.00000 0.00019 2.68614 R58 2.67070 -0.00019 -0.00168 0.00000 -0.00168 2.66901 R59 2.88464 0.00161 -0.00168 0.00000 -0.00168 2.88296 R60 2.06289 0.00079 0.00025 0.00000 0.00025 2.06314 R61 2.68191 -0.00052 -0.00178 0.00000 -0.00178 2.68013 R62 2.88358 -0.00228 0.00347 0.00000 0.00347 2.88705 R63 2.08030 0.00071 -0.00017 0.00000 -0.00017 2.08013 R64 2.68341 0.00176 0.00016 0.00000 0.00016 2.68357 R65 2.06203 0.00120 -0.00097 0.00000 -0.00097 2.06106 R66 1.83654 -0.00172 -0.00063 0.00000 -0.00063 1.83592 R67 1.84450 -0.00154 -0.00088 0.00000 -0.00088 1.84362 R68 1.84449 -0.00157 -0.00093 0.00000 -0.00093 1.84357 R69 2.54744 -0.00224 0.00592 0.00000 0.00592 2.55336 R70 2.28829 0.00205 -0.00151 0.00000 -0.00151 2.28678 R71 2.72093 -0.00115 -0.00273 0.00000 -0.00273 2.71821 R72 2.06835 -0.00004 0.00031 0.00000 0.00031 2.06865 R73 2.06093 0.00127 -0.00057 0.00000 -0.00057 2.06037 R74 2.05964 0.00012 0.00021 0.00000 0.00021 2.05985 A1 2.19920 -0.00848 0.00071 0.00000 0.00075 2.19994 A2 2.14654 0.00189 -0.00255 0.00000 -0.00255 2.14399 A3 1.92998 0.00821 0.00293 0.00000 0.00293 1.93291 A4 1.93814 0.00893 0.00109 0.00000 0.00109 1.93923 A5 1.93733 -0.01928 0.00559 0.00000 0.00564 1.94297 A6 1.99170 -0.02058 0.00132 0.00000 0.00131 1.99301 A7 1.85553 -0.00567 -0.00278 0.00000 -0.00279 1.85273 A8 1.94096 -0.01497 0.00276 0.00000 0.00278 1.94374 A9 1.79035 0.05482 -0.00888 0.00000 -0.00890 1.78146 A10 1.95915 0.00855 0.00090 0.00000 0.00093 1.96009 A11 1.85325 0.00607 0.00314 0.00000 0.00314 1.85639 A12 1.87980 -0.01271 -0.00468 0.00000 -0.00470 1.87510 A13 1.89199 -0.01131 0.00045 0.00000 0.00045 1.89244 A14 1.95198 0.00776 0.00199 0.00000 0.00198 1.95396 A15 1.92533 0.00172 -0.00181 0.00000 -0.00180 1.92352 A16 1.91509 -0.00624 -0.00117 0.00000 -0.00115 1.91395 A17 1.87469 0.00455 0.00396 0.00000 0.00396 1.87865 A18 1.93720 0.00092 0.00210 0.00000 0.00209 1.93930 A19 1.92975 0.00978 0.00209 0.00000 0.00209 1.93184 A20 1.99014 -0.00616 -0.00330 0.00000 -0.00331 1.98683 A21 1.81154 -0.00159 -0.00327 0.00000 -0.00326 1.80828 A22 2.10977 0.00275 0.00121 0.00000 0.00123 2.11100 A23 2.09535 -0.00156 0.00148 0.00000 0.00147 2.09682 A24 2.07798 -0.00108 -0.00266 0.00000 -0.00267 2.07531 A25 2.04331 0.01389 0.00182 0.00000 0.00189 2.04520 A26 2.15448 -0.14913 -0.00808 0.00000 -0.00808 2.14641 A27 1.86544 -0.00038 0.00278 0.00000 0.00278 1.86822 A28 1.89034 0.00028 0.00236 0.00000 0.00236 1.89270 A29 2.09907 -0.01074 0.00210 0.00000 0.00211 2.10118 A30 2.07269 0.02436 0.00399 0.00000 0.00399 2.07668 A31 2.11123 -0.01352 -0.00604 0.00000 -0.00604 2.10519 A32 2.10866 -0.00011 -0.00284 0.00000 -0.00284 2.10582 A33 1.93080 -0.00027 0.00214 0.00000 0.00215 1.93294 A34 1.92520 -0.00026 0.00258 0.00000 0.00258 1.92778 A35 1.83652 -0.00073 -0.00092 0.00000 -0.00092 1.83560 A36 1.92883 0.00032 -0.00151 0.00000 -0.00150 1.92733 A37 1.91724 0.00048 -0.00078 0.00000 -0.00078 1.91646 A38 1.92333 0.00043 -0.00151 0.00000 -0.00151 1.92182 A39 1.90015 -0.01951 -0.00556 0.00000 -0.00557 1.89458 A40 1.95426 0.00547 0.00109 0.00000 0.00113 1.95539 A41 1.90744 0.02560 0.00550 0.00000 0.00550 1.91295 A42 1.91251 0.01158 -0.00356 0.00000 -0.00354 1.90896 A43 1.86680 -0.00176 0.00056 0.00000 0.00055 1.86735 A44 1.92050 -0.02167 0.00181 0.00000 0.00180 1.92230 A45 1.85953 0.00451 0.00050 0.00000 0.00050 1.86003 A46 1.92996 -0.01036 -0.00088 0.00000 -0.00083 1.92913 A47 2.07893 -0.00112 0.00436 0.00000 0.00436 2.08328 A48 1.92631 0.00547 0.00320 0.00000 0.00319 1.92950 A49 1.80732 -0.00083 -0.01230 0.00000 -0.01231 1.79501 A50 1.85633 0.00369 0.00454 0.00000 0.00453 1.86086 A51 1.87252 0.00477 -0.00210 0.00000 -0.00207 1.87046 A52 1.88690 0.00492 0.00009 0.00000 0.00008 1.88698 A53 1.98276 -0.00848 -0.00013 0.00000 -0.00014 1.98263 A54 1.89562 -0.00162 0.00151 0.00000 0.00150 1.89712 A55 1.87216 0.00178 0.00031 0.00000 0.00030 1.87247 A56 1.95068 -0.00102 0.00030 0.00000 0.00030 1.95099 A57 1.98267 0.00929 0.00161 0.00000 0.00167 1.98434 A58 1.84810 -0.00856 0.00602 0.00000 0.00601 1.85411 A59 1.95935 0.00462 -0.00156 0.00000 -0.00157 1.95778 A60 1.85614 0.00362 0.00058 0.00000 0.00058 1.85673 A61 1.87202 -0.01064 -0.00470 0.00000 -0.00471 1.86731 A62 1.94395 0.00202 -0.00183 0.00000 -0.00182 1.94212 A63 1.79344 0.05963 0.01298 0.00000 0.01296 1.80640 A64 2.00639 -0.01997 -0.00434 0.00000 -0.00432 2.00207 A65 1.92074 -0.01859 0.00091 0.00000 0.00093 1.92166 A66 1.90453 -0.02222 -0.00161 0.00000 -0.00159 1.90294 A67 1.91824 -0.00770 -0.00373 0.00000 -0.00370 1.91454 A68 1.91620 0.01080 -0.00357 0.00000 -0.00357 1.91263 A69 2.04154 0.00167 -0.00248 0.00000 -0.00240 2.03914 A70 2.11207 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-3.13217 0.00172 -0.00224 0.00000 -0.00224 -3.13441 D177 -1.09780 -0.00032 -0.00742 0.00000 -0.00741 -1.10522 D178 1.00143 0.00129 -0.01165 0.00000 -0.01165 0.98978 D179 1.07533 0.00276 0.00124 0.00000 0.00124 1.07658 D180 3.10971 0.00071 -0.00394 0.00000 -0.00393 3.10577 D181 -1.07425 0.00232 -0.00817 0.00000 -0.00817 -1.08242 D182 -0.75220 -0.00085 0.00133 0.00000 0.00133 -0.75087 D183 -2.88345 -0.00007 -0.00089 0.00000 -0.00089 -2.88435 D184 1.34945 0.00070 -0.00020 0.00000 -0.00020 1.34925 D185 -0.25111 -0.00049 0.01011 0.00000 0.01010 -0.24101 D186 2.91713 0.00091 0.01128 0.00000 0.01129 2.92842 D187 -1.15787 0.00069 -0.00700 0.00000 -0.00700 -1.16487 D188 1.00494 0.00044 -0.00712 0.00000 -0.00712 0.99782 D189 3.07210 0.00038 -0.00698 0.00000 -0.00698 3.06512 Item Value Threshold Converged? Maximum Force 0.149130 0.000450 NO RMS Force 0.011921 0.000300 NO Maximum Displacement 0.360960 0.001800 NO RMS Displacement 0.054143 0.001200 NO Predicted change in Energy=-2.871189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:12:15 2014, MaxMem= 1048576000 cpu: 0.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.623856 0.159543 1.628967 2 6 0 -3.111540 -1.480849 -0.034469 3 6 0 -4.401412 -1.026730 -0.730509 4 6 0 -4.624241 0.480371 -0.612772 5 6 0 -4.340818 0.925269 0.795563 6 1 0 -5.230818 -1.543434 -0.216379 7 1 0 -3.946007 0.972031 -1.317535 8 1 0 -4.718799 1.886672 1.128099 9 1 0 -3.033527 -2.564550 -0.023397 10 8 0 -3.085219 -1.065422 1.335961 11 8 0 -1.928140 -0.880906 -0.550146 12 8 0 -4.325585 -1.445949 -2.078071 13 1 0 -5.072043 -1.032228 -2.548265 14 8 0 -5.918815 0.846103 -1.082730 15 1 0 -6.582260 0.496590 -0.461366 16 6 0 -3.167067 0.633562 2.988132 17 8 0 -3.689802 0.112251 4.092094 18 8 0 -2.299699 1.486719 3.055144 19 6 0 -4.694424 -0.921105 4.013720 20 1 0 -5.540934 -0.593045 3.404039 21 1 0 -4.265864 -1.840043 3.607945 22 1 0 -5.019426 -1.081118 5.040695 23 6 0 -0.418861 -0.109577 -2.153278 24 6 0 0.970849 -0.995685 -0.352982 25 6 0 1.015505 -2.288707 -1.169575 26 6 0 -0.431761 -2.572065 -1.659504 27 6 0 -1.310225 -1.299501 -1.777211 28 1 0 0.034844 -0.308963 -3.131444 29 1 0 1.326789 -3.102479 -0.503059 30 1 0 -0.338039 -2.978121 -2.673860 31 1 0 -2.067355 -1.448336 -2.545869 32 1 0 0.218917 -1.146110 0.429549 33 8 0 0.613618 0.114213 -1.187717 34 8 0 2.103433 -0.602305 0.374387 35 8 0 1.838376 -2.205789 -2.316067 36 1 0 2.761984 -2.309052 -2.010977 37 8 0 -1.120935 -3.475052 -0.803817 38 1 0 -0.743378 -4.361679 -0.926871 39 6 0 -1.275007 1.142722 -2.306178 40 8 0 -1.071587 2.076200 -1.337216 41 8 0 -2.080911 1.285462 -3.190782 42 6 0 -1.553961 3.408203 -1.619036 43 1 0 -1.323843 3.663067 -2.654478 44 1 0 -2.632629 3.483578 -1.461734 45 1 0 -1.011974 4.072966 -0.944732 46 6 0 3.699807 1.183245 0.353832 47 6 0 4.994035 0.144552 2.092968 48 6 0 4.727278 -1.247087 1.514401 49 6 0 4.448957 -1.161770 0.016833 50 6 0 3.308626 -0.186607 -0.270849 51 1 0 4.581936 1.596981 -0.154960 52 1 0 3.851687 -1.677475 2.004366 53 1 0 5.344160 -0.782539 -0.499365 54 1 0 3.169060 -0.085922 -1.347852 55 1 0 4.964051 0.128922 3.184514 56 8 0 3.969393 1.064101 1.739350 57 8 0 6.258492 0.540300 1.603732 58 1 0 6.633763 1.214714 2.193815 59 8 0 5.794939 -2.143635 1.774736 60 1 0 6.612665 -1.689014 1.498250 61 8 0 4.114928 -2.443524 -0.495193 62 1 0 4.739556 -3.075095 -0.091830 63 6 0 2.547689 2.182988 0.222015 64 8 0 2.321866 2.755295 -0.980964 65 8 0 1.805124 2.468840 1.133750 66 6 0 3.252660 2.713560 -2.076826 67 1 0 4.154261 3.286197 -1.836961 68 1 0 3.517080 1.696088 -2.365941 69 1 0 2.736226 3.192917 -2.908495 70 19 0 -0.710314 1.598006 1.041843 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1376639 0.0599348 0.0580989 Leave Link 202 at Thu Oct 23 02:12:15 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 6033.8511797624 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= 70 NActive= 70 NUniq= 70 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 02:12:15 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= 668 RedAO= T EigKep= 1.02D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 624 627 629 635 644 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:12:17 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:12:17 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= -0.005553 -0.011394 0.003834 Rot= 1.000000 -0.000250 0.000259 -0.000196 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.005475 0.012392 -0.003599 Rot= 1.000000 0.000298 -0.000267 0.000197 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.88D-01 Max alpha theta= 3.010 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 02:12:19 2014, MaxMem= 1048576000 cpu: 15.7 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 870000000 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= -2771.98974945685 DIIS: error= 1.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.98974945685 IErMin= 1 ErrMin= 1.75D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-05 BMatP= 2.95D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 120.650 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=7.38D-04 OVMax= 1.00D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.79D-05 CP: 1.00D+00 E= -2771.98976664118 Delta-E= -0.000017184335 Rises=F Damp=F DIIS: error= 4.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.98976664118 IErMin= 2 ErrMin= 4.59D-05 ErrMax= 4.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-06 BMatP= 2.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D+00 0.777D+00 Coeff: 0.223D+00 0.777D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=6.16D-06 MaxDP=7.04D-04 DE=-1.72D-05 OVMax= 8.57D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.98D-06 CP: 1.00D+00 9.19D-01 E= -2771.98976462066 Delta-E= 0.000002020517 Rises=F Damp=F DIIS: error= 5.53D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.98976664118 IErMin= 2 ErrMin= 4.59D-05 ErrMax= 5.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-06 BMatP= 6.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-03 0.545D+00 0.455D+00 Coeff: -0.174D-03 0.545D+00 0.455D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=3.69D-06 MaxDP=3.75D-04 DE= 2.02D-06 OVMax= 5.72D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 9.79D-01 4.41D-01 E= -2771.98977110228 Delta-E= -0.000006481618 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.98977110228 IErMin= 4 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-07 BMatP= 6.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-02 0.320D+00 0.285D+00 0.400D+00 Coeff: -0.520D-02 0.320D+00 0.285D+00 0.400D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=6.74D-07 MaxDP=5.64D-05 DE=-6.48D-06 OVMax= 1.34D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.54D-07 CP: 1.00D+00 9.79D-01 4.72D-01 5.21D-01 E= -2771.98977128469 Delta-E= -0.000000182405 Rises=F Damp=F DIIS: error= 3.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.98977128469 IErMin= 5 ErrMin= 3.31D-06 ErrMax= 3.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 2.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-02 0.118D+00 0.109D+00 0.229D+00 0.548D+00 Coeff: -0.281D-02 0.118D+00 0.109D+00 0.229D+00 0.548D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=1.64D-05 DE=-1.82D-07 OVMax= 2.64D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 9.80D-01 4.71D-01 5.45D-01 6.65D-01 E= -2771.98977129460 Delta-E= -0.000000009910 Rises=F Damp=F DIIS: error= 7.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.98977129460 IErMin= 6 ErrMin= 7.77D-07 ErrMax= 7.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-10 BMatP= 1.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.842D-03 0.253D-01 0.247D-01 0.723D-01 0.269D+00 0.609D+00 Coeff: -0.842D-03 0.253D-01 0.247D-01 0.723D-01 0.269D+00 0.609D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=5.92D-08 MaxDP=5.48D-06 DE=-9.91D-09 OVMax= 1.12D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.78D-08 CP: 1.00D+00 9.80D-01 4.71D-01 5.49D-01 6.96D-01 CP: 7.21D-01 E= -2771.98977129524 Delta-E= -0.000000000648 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.98977129524 IErMin= 7 ErrMin= 2.87D-07 ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-10 BMatP= 9.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-03 0.256D-02 0.307D-02 0.191D-01 0.104D+00 0.396D+00 Coeff-Com: 0.475D+00 Coeff: -0.216D-03 0.256D-02 0.307D-02 0.191D-01 0.104D+00 0.396D+00 Coeff: 0.475D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=2.39D-06 DE=-6.48D-10 OVMax= 6.46D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 9.80D-01 4.71D-01 5.53D-01 7.09D-01 CP: 7.76D-01 5.78D-01 E= -2771.98977129535 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 9.17D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.98977129535 IErMin= 8 ErrMin= 9.17D-08 ErrMax= 9.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 2.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-05-0.252D-02-0.210D-02 0.734D-03 0.229D-01 0.148D+00 Coeff-Com: 0.266D+00 0.567D+00 Coeff: 0.152D-05-0.252D-02-0.210D-02 0.734D-03 0.229D-01 0.148D+00 Coeff: 0.266D+00 0.567D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=7.34D-09 MaxDP=5.48D-07 DE=-1.06D-10 OVMax= 1.52D-06 SCF Done: E(RB3LYP) = -2771.98977130 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0071 KE= 2.752399859045D+03 PE=-1.854833717844D+04 EE= 6.990096368334D+03 Leave Link 502 at Thu Oct 23 02:14:38 2014, MaxMem= 1048576000 cpu: 1108.5 (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 02:14:38 2014, MaxMem= 1048576000 cpu: 3.7 (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 02:14:38 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 02:15:34 2014, MaxMem= 1048576000 cpu: 445.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-9.54230363D-02 2.20517266D-02 2.45634879D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002038457 0.002418949 -0.000514703 2 6 0.004856872 0.003389558 0.001219537 3 6 0.001008514 -0.002797337 -0.002602171 4 6 -0.001158576 0.001324611 -0.000036027 5 6 -0.000800970 -0.001286239 -0.000511148 6 1 -0.000205728 0.000551920 0.001790308 7 1 0.000747249 0.001063586 0.000051126 8 1 0.001167644 0.001150786 -0.000032560 9 1 0.001984987 -0.001031997 -0.000959114 10 8 -0.006179373 -0.005541692 0.000977569 11 8 -0.002120566 0.001715335 0.001433445 12 8 -0.001807432 -0.000264538 0.000044402 13 1 0.001104199 -0.000042562 0.000823424 14 8 -0.000570273 -0.001853346 0.000741389 15 1 0.001009973 0.000662852 -0.000665208 16 6 -0.002805417 -0.002533621 0.002815368 17 8 0.002560194 0.001230510 -0.002006880 18 8 -0.001683671 0.001522026 0.005464783 19 6 -0.002093128 -0.001506409 0.000061539 20 1 0.000376634 0.000216089 0.000020676 21 1 0.000314866 0.000323136 -0.000036649 22 1 0.000179075 0.000270593 0.000098922 23 6 0.004625521 -0.001792739 0.001132891 24 6 0.004563592 0.002363362 0.000724207 25 6 -0.001778442 0.000294504 -0.000392789 26 6 -0.002683122 -0.001983977 0.001997860 27 6 0.000407359 -0.001683912 -0.003070362 28 1 0.000156235 -0.000107494 -0.000603305 29 1 0.000503414 -0.000406108 0.000185333 30 1 0.000880557 -0.000587453 -0.000840586 31 1 -0.001869926 0.000833183 0.000049971 32 1 -0.000732321 0.000028822 0.000557295 33 8 -0.004792269 0.000451162 0.003001745 34 8 -0.000651649 -0.005243661 0.000966988 35 8 0.005564848 0.002427525 0.001915478 36 1 -0.001097896 -0.002686241 0.000234113 37 8 0.000870498 -0.000189981 -0.000481485 38 1 -0.000494168 0.001286436 0.000138314 39 6 -0.004899427 0.005563643 0.002029704 40 8 0.004120080 0.000843007 -0.013269364 41 8 0.001595325 -0.001177531 -0.004630533 42 6 -0.002259524 0.002119040 -0.004423652 43 1 -0.000960683 0.001024418 -0.000239587 44 1 -0.000210635 -0.001075409 0.000373496 45 1 -0.000248417 -0.000501896 0.000704179 46 6 0.001720842 0.003472905 -0.000241872 47 6 -0.001299699 0.004266338 -0.002803320 48 6 0.000753273 -0.001910247 0.002995714 49 6 -0.000307072 -0.002215644 -0.002028483 50 6 -0.000708579 0.004859930 0.000433915 51 1 0.000390002 -0.003430253 -0.001552642 52 1 -0.001321036 0.001033985 0.000221821 53 1 0.000879023 0.001047469 0.000633264 54 1 -0.002893851 -0.000864950 -0.001316105 55 1 0.001678684 -0.000387263 0.000919620 56 8 -0.001560002 -0.002214391 0.002245787 57 8 0.001585841 -0.000313438 0.001494184 58 1 -0.001174714 -0.000112799 -0.001457579 59 8 0.000856211 -0.000666438 -0.003119188 60 1 -0.000866754 0.000374680 0.002238472 61 8 -0.001896110 -0.000682078 -0.002843425 62 1 -0.000779029 0.000839899 -0.000497875 63 6 0.001477928 0.005026834 -0.006334889 64 8 0.001176143 -0.001656874 0.002594107 65 8 -0.003157350 -0.002928943 0.002412650 66 6 0.001028196 0.001783114 0.000396714 67 1 0.000066139 -0.000382327 0.000105559 68 1 -0.000134036 -0.001233329 -0.000038068 69 1 -0.000065608 0.000334488 0.000151827 70 19 0.010095992 -0.002821577 0.011151871 ------------------------------------------------------------------- Cartesian Forces: Max 0.013269364 RMS 0.002472169 Leave Link 716 at Thu Oct 23 02:15:34 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 0.055568545 RMS 0.004622103 Search for a local minimum. Step number 10 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46221D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 5 9 8 10 ITU= 0 -1 0 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00320 0.00397 0.00501 0.00523 Eigenvalues --- 0.00545 0.00672 0.00705 0.00777 0.00852 Eigenvalues --- 0.00939 0.01099 0.01141 0.01203 0.01262 Eigenvalues --- 0.01415 0.01438 0.01511 0.01542 0.01544 Eigenvalues --- 0.01548 0.01578 0.01589 0.01612 0.01615 Eigenvalues --- 0.01631 0.01641 0.01699 0.01864 0.01943 Eigenvalues --- 0.02099 0.02315 0.02370 0.02582 0.02760 Eigenvalues --- 0.02950 0.03165 0.03236 0.03403 0.03954 Eigenvalues --- 0.04058 0.04277 0.04433 0.04629 0.04695 Eigenvalues --- 0.04774 0.04792 0.04881 0.04898 0.04947 Eigenvalues --- 0.04998 0.05122 0.05254 0.05360 0.05375 Eigenvalues --- 0.05422 0.05660 0.05820 0.05904 0.06231 Eigenvalues --- 0.06426 0.06486 0.06628 0.06844 0.06968 Eigenvalues --- 0.07097 0.07132 0.07162 0.07243 0.07561 Eigenvalues --- 0.07725 0.08060 0.08497 0.08678 0.09261 Eigenvalues --- 0.09359 0.09874 0.10018 0.10194 0.10243 Eigenvalues --- 0.10801 0.10824 0.10828 0.11071 0.11222 Eigenvalues --- 0.12073 0.13432 0.14041 0.14706 0.15005 Eigenvalues --- 0.15356 0.15522 0.15708 0.15973 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16113 Eigenvalues --- 0.16142 0.16509 0.16664 0.16805 0.17581 Eigenvalues --- 0.17792 0.18181 0.18646 0.19341 0.19508 Eigenvalues --- 0.19760 0.19927 0.20298 0.20517 0.21341 Eigenvalues --- 0.22039 0.23086 0.23635 0.24503 0.24618 Eigenvalues --- 0.24834 0.24932 0.24980 0.25000 0.25036 Eigenvalues --- 0.25144 0.25474 0.25768 0.26258 0.26446 Eigenvalues --- 0.26635 0.26733 0.26757 0.26917 0.27750 Eigenvalues --- 0.29052 0.29365 0.31059 0.31303 0.31430 Eigenvalues --- 0.31500 0.31529 0.31560 0.31568 0.31583 Eigenvalues --- 0.31693 0.31769 0.31817 0.31984 0.31990 Eigenvalues --- 0.32082 0.32098 0.33496 0.33823 0.33970 Eigenvalues --- 0.34032 0.34124 0.34186 0.34204 0.34228 Eigenvalues --- 0.34404 0.34414 0.36434 0.38738 0.40046 Eigenvalues --- 0.40261 0.40815 0.41127 0.41981 0.42269 Eigenvalues --- 0.42619 0.43376 0.43541 0.43871 0.44080 Eigenvalues --- 0.44345 0.44531 0.44661 0.44833 0.45146 Eigenvalues --- 0.45284 0.45757 0.47505 0.51814 0.54293 Eigenvalues --- 0.54784 0.55840 0.56771 0.57619 0.57738 Eigenvalues --- 0.57818 0.58037 0.58175 0.93425 0.97574 Eigenvalues --- 0.98362 1.01170 1.21808 2.19515 RFO step: Lambda=-2.46580126D-02 EMin= 2.38092054D-03 Quartic linear search produced a step of -0.00034. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.207 Iteration 1 RMS(Cart)= 0.06311088 RMS(Int)= 0.00040898 Iteration 2 RMS(Cart)= 0.00127809 RMS(Int)= 0.00002528 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002528 ITry= 1 IFail=0 DXMaxC= 3.18D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53176 -0.00013 0.00000 0.00032 0.00032 2.53208 R2 2.58866 0.00336 0.00000 0.00300 0.00300 2.59166 R3 2.85385 0.00467 0.00000 0.00563 0.00563 2.85948 R4 2.89965 0.00051 0.00000 -0.00060 -0.00061 2.89904 R5 2.05331 0.00116 0.00000 0.00247 0.00247 2.05577 R6 2.70657 0.00323 0.00000 -0.00110 -0.00110 2.70547 R7 2.68998 0.00697 0.00000 0.00029 0.00029 2.69027 R8 2.88755 0.00171 0.00000 0.00371 0.00371 2.89126 R9 2.08661 0.00073 0.00000 0.00193 0.00193 2.08854 R10 2.67075 -0.00077 0.00000 -0.00048 -0.00048 2.67027 R11 2.84193 0.00115 0.00000 -0.00030 -0.00030 2.84163 R12 2.06873 0.00091 0.00000 0.00317 0.00317 2.07190 R13 2.69280 -0.00073 0.00000 -0.00068 -0.00068 2.69213 R14 2.05081 0.00060 0.00000 0.00152 0.00152 2.05232 R15 2.71406 0.00933 0.00000 0.00436 0.00436 2.71842 R16 1.84134 -0.00126 0.00000 -0.00187 -0.00187 1.83947 R17 1.84034 -0.00135 0.00000 -0.00200 -0.00200 1.83833 R18 2.50967 -0.00228 0.00000 -0.00195 -0.00194 2.50773 R19 2.30259 0.00017 0.00000 0.00183 0.00183 2.30442 R20 2.72752 0.00135 0.00000 0.00231 0.00231 2.72983 R21 2.06656 -0.00024 0.00000 -0.00065 -0.00065 2.06592 R22 2.06384 -0.00013 0.00000 -0.00047 -0.00047 2.06337 R23 2.05790 0.00000 0.00000 0.00015 0.00015 2.05804 R24 2.89805 0.00839 0.00000 0.00335 0.00336 2.90141 R25 2.07217 0.00062 0.00000 0.00182 0.00182 2.07399 R26 2.70462 0.00060 0.00000 -0.00275 -0.00275 2.70187 R27 2.88121 0.00004 0.00000 0.00116 0.00116 2.88237 R28 2.89117 -0.00322 0.00000 0.00311 0.00312 2.89429 R29 2.07042 0.00090 0.00000 0.00196 0.00196 2.07238 R30 2.70981 -0.00007 0.00000 -0.00214 -0.00215 2.70767 R31 2.65004 -0.00683 0.00000 -0.00737 -0.00737 2.64267 R32 2.93663 0.00015 0.00000 0.00133 0.00133 2.93795 R33 2.07299 0.00056 0.00000 0.00147 0.00147 2.07446 R34 2.67143 0.00084 0.00000 0.00152 0.00152 2.67295 R35 2.93058 0.00179 0.00000 0.00371 0.00370 2.93429 R36 2.07232 0.00107 0.00000 0.00333 0.00333 2.07565 R37 2.68750 -0.00109 0.00000 -0.00143 -0.00143 2.68607 R38 2.05818 0.00115 0.00000 0.00339 0.00339 2.06157 R39 2.70014 -0.00021 0.00000 0.00055 0.00055 2.70069 R40 1.84845 -0.00068 0.00000 -0.00363 -0.00363 1.84482 R41 1.83586 -0.00138 0.00000 -0.00184 -0.00184 1.83401 R42 2.57145 -0.00427 0.00000 -0.00366 -0.00365 2.56780 R43 2.27740 0.00219 0.00000 0.00124 0.00124 2.27864 R44 6.47363 0.00088 -0.00001 0.03433 0.03432 6.50795 R45 2.72955 -0.00127 0.00000 0.00113 0.00119 2.73074 R46 4.63623 0.00634 -0.00002 0.05807 0.05812 4.69435 R47 2.06149 0.00026 0.00000 0.00064 0.00064 2.06213 R48 2.06486 0.00019 0.00000 0.00049 0.00049 2.06536 R49 2.06175 0.00000 0.00000 0.00050 0.00050 2.06225 R50 6.28709 0.00653 -0.00002 0.05539 0.05529 6.34238 R51 2.93957 0.00005 0.00000 0.00100 0.00099 2.94056 R52 2.07715 -0.00026 0.00000 -0.00002 -0.00002 2.07714 R53 2.67684 0.00111 0.00000 0.00117 0.00116 2.67800 R54 2.89334 0.00040 0.00000 0.00172 0.00172 2.89506 R55 2.89230 0.00162 0.00000 0.00463 0.00463 2.89694 R56 2.06371 0.00088 0.00000 0.00249 0.00249 2.06621 R57 2.68614 -0.00036 0.00000 -0.00225 -0.00225 2.68389 R58 2.66901 0.00024 0.00000 0.00103 0.00103 2.67005 R59 2.88296 0.00134 0.00000 0.00542 0.00543 2.88839 R60 2.06314 0.00075 0.00000 0.00249 0.00249 2.06563 R61 2.68013 0.00001 0.00000 0.00071 0.00071 2.68084 R62 2.88705 -0.00279 0.00000 -0.00058 -0.00058 2.88648 R63 2.08013 0.00078 0.00000 0.00258 0.00258 2.08271 R64 2.68357 0.00169 0.00000 -0.00136 -0.00136 2.68221 R65 2.06106 0.00159 0.00000 0.00541 0.00541 2.06647 R66 1.83592 -0.00142 0.00000 -0.00200 -0.00200 1.83392 R67 1.84362 -0.00118 0.00000 -0.00172 -0.00172 1.84190 R68 1.84357 -0.00125 0.00000 -0.00171 -0.00171 1.84186 R69 2.55336 -0.00368 0.00000 -0.00598 -0.00597 2.54739 R70 2.28678 0.00306 0.00000 0.00294 0.00294 2.28972 R71 2.71821 0.00009 0.00000 0.00091 0.00091 2.71911 R72 2.06865 -0.00012 0.00000 -0.00035 -0.00035 2.06831 R73 2.06037 0.00113 0.00000 0.00227 0.00227 2.06264 R74 2.05985 0.00006 0.00000 0.00014 0.00014 2.06000 A1 2.19994 -0.00286 0.00000 -0.00133 -0.00134 2.19861 A2 2.14399 0.00255 0.00000 0.00409 0.00410 2.14809 A3 1.93291 0.00076 0.00000 -0.00274 -0.00273 1.93017 A4 1.93923 0.00358 0.00000 -0.00199 -0.00201 1.93721 A5 1.94297 -0.00739 0.00000 -0.00572 -0.00575 1.93722 A6 1.99301 -0.00811 0.00000 -0.00221 -0.00222 1.99079 A7 1.85273 -0.00239 0.00000 -0.00026 -0.00025 1.85248 A8 1.94374 -0.00561 0.00000 -0.00686 -0.00689 1.93685 A9 1.78146 0.02122 0.00000 0.01852 0.01853 1.79998 A10 1.96009 0.00279 0.00000 -0.00144 -0.00146 1.95863 A11 1.85639 0.00207 0.00000 -0.00213 -0.00212 1.85426 A12 1.87510 -0.00414 0.00000 0.00470 0.00470 1.87980 A13 1.89244 -0.00405 0.00000 -0.00051 -0.00051 1.89193 A14 1.95396 0.00264 0.00000 -0.00142 -0.00141 1.95254 A15 1.92352 0.00074 0.00000 0.00080 0.00080 1.92432 A16 1.91395 -0.00206 0.00000 0.00050 0.00049 1.91444 A17 1.87865 0.00137 0.00000 -0.00050 -0.00049 1.87816 A18 1.93930 0.00001 0.00000 -0.00323 -0.00322 1.93607 A19 1.93184 0.00333 0.00000 -0.00077 -0.00076 1.93108 A20 1.98683 -0.00198 0.00000 0.00180 0.00181 1.98864 A21 1.80828 -0.00027 0.00000 0.00210 0.00210 1.81038 A22 2.11100 0.00051 0.00000 -0.00130 -0.00131 2.10969 A23 2.09682 -0.00056 0.00000 -0.00093 -0.00093 2.09590 A24 2.07531 0.00008 0.00000 0.00224 0.00225 2.07756 A25 2.04520 0.00507 0.00000 0.00099 0.00097 2.04617 A26 2.14641 -0.05557 0.00000 -0.00897 -0.00897 2.13743 A27 1.86822 -0.00066 0.00000 -0.00373 -0.00373 1.86449 A28 1.89270 -0.00020 0.00000 -0.00318 -0.00318 1.88952 A29 2.10118 -0.00381 0.00000 -0.00032 -0.00032 2.10086 A30 2.07668 0.00823 0.00000 0.00212 0.00212 2.07880 A31 2.10519 -0.00440 0.00000 -0.00178 -0.00179 2.10340 A32 2.10582 0.00046 0.00000 0.00316 0.00316 2.10898 A33 1.93294 -0.00038 0.00000 -0.00173 -0.00173 1.93122 A34 1.92778 -0.00050 0.00000 -0.00264 -0.00264 1.92514 A35 1.83560 -0.00030 0.00000 -0.00104 -0.00105 1.83455 A36 1.92733 0.00036 0.00000 0.00158 0.00158 1.92891 A37 1.91646 0.00037 0.00000 0.00156 0.00155 1.91802 A38 1.92182 0.00043 0.00000 0.00219 0.00219 1.92401 A39 1.89458 -0.00706 0.00000 0.00167 0.00167 1.89624 A40 1.95539 0.00225 0.00000 0.00327 0.00326 1.95865 A41 1.91295 0.00921 0.00000 -0.00116 -0.00116 1.91179 A42 1.90896 0.00387 0.00000 0.00187 0.00185 1.91081 A43 1.86735 -0.00153 0.00000 -0.00158 -0.00158 1.86577 A44 1.92230 -0.00692 0.00000 -0.00418 -0.00417 1.91813 A45 1.86003 0.00211 0.00000 0.00125 0.00125 1.86127 A46 1.92913 -0.00239 0.00000 0.00118 0.00116 1.93029 A47 2.08328 -0.00760 0.00000 -0.00175 -0.00178 2.08150 A48 1.92950 0.00128 0.00000 -0.00125 -0.00124 1.92826 A49 1.79501 0.00360 0.00000 0.01170 0.01170 1.80671 A50 1.86086 0.00379 0.00000 -0.01031 -0.01031 1.85055 A51 1.87046 0.00193 0.00000 0.00466 0.00466 1.87512 A52 1.88698 0.00227 0.00000 0.00039 0.00037 1.88735 A53 1.98263 -0.00437 0.00000 -0.00047 -0.00046 1.98217 A54 1.89712 -0.00071 0.00000 0.00066 0.00066 1.89778 A55 1.87247 0.00228 0.00000 -0.00300 -0.00301 1.86945 A56 1.95099 -0.00119 0.00000 -0.00191 -0.00191 1.94908 A57 1.98434 0.00290 0.00000 -0.00245 -0.00247 1.98187 A58 1.85411 -0.00367 0.00000 -0.00584 -0.00583 1.84828 A59 1.95778 0.00213 0.00000 0.00099 0.00099 1.95877 A60 1.85673 0.00190 0.00000 -0.00005 -0.00007 1.85666 A61 1.86731 -0.00392 0.00000 0.00678 0.00678 1.87409 A62 1.94212 0.00078 0.00000 0.00039 0.00038 1.94251 A63 1.80640 0.02200 0.00000 -0.00190 -0.00189 1.80452 A64 2.00207 -0.00841 0.00000 0.00457 0.00456 2.00663 A65 1.92166 -0.00669 0.00000 -0.00601 -0.00601 1.91566 A66 1.90294 -0.00764 0.00000 -0.00105 -0.00105 1.90189 A67 1.91454 -0.00288 0.00000 0.00237 0.00236 1.91690 A68 1.91263 0.00425 0.00000 0.00190 0.00190 1.91453 A69 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0.00059 0.00000 0.00360 0.00359 0.98251 D175 3.07391 0.00137 0.00000 0.00621 0.00621 3.08012 D176 -3.13441 -0.00118 0.00000 -0.00234 -0.00234 -3.13675 D177 -1.10522 0.00108 0.00000 0.00613 0.00612 -1.09909 D178 0.98978 0.00186 0.00000 0.00874 0.00874 0.99852 D179 1.07658 -0.00016 0.00000 -0.00381 -0.00381 1.07276 D180 3.10577 0.00209 0.00000 0.00465 0.00465 3.11042 D181 -1.08242 0.00287 0.00000 0.00727 0.00727 -1.07515 D182 -0.75087 -0.00053 0.00000 -0.00104 -0.00105 -0.75192 D183 -2.88435 -0.00014 0.00000 0.00025 0.00025 -2.88409 D184 1.34925 0.00066 0.00000 0.00024 0.00024 1.34949 D185 -0.24101 -0.00055 0.00000 -0.00911 -0.00911 -0.25012 D186 2.92842 -0.00003 0.00000 -0.00720 -0.00719 2.92123 D187 -1.16487 0.00070 0.00000 0.00597 0.00597 -1.15890 D188 0.99782 0.00048 0.00000 0.00551 0.00550 1.00332 D189 3.06512 0.00046 0.00000 0.00544 0.00544 3.07056 Item Value Threshold Converged? Maximum Force 0.055569 0.000450 NO RMS Force 0.004622 0.000300 NO Maximum Displacement 0.317976 0.001800 NO RMS Displacement 0.063403 0.001200 NO Predicted change in Energy=-4.910186D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:15:35 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.703817 0.160178 1.630603 2 6 0 -3.118101 -1.469318 -0.021507 3 6 0 -4.394526 -1.031910 -0.751503 4 6 0 -4.637790 0.474461 -0.639529 5 6 0 -4.399947 0.922211 0.776148 6 1 0 -5.230186 -1.558071 -0.255202 7 1 0 -3.943297 0.974476 -1.324918 8 1 0 -4.793504 1.881669 1.098705 9 1 0 -3.026149 -2.553258 -0.012699 10 8 0 -3.146377 -1.061155 1.350459 11 8 0 -1.929491 -0.861093 -0.515465 12 8 0 -4.284256 -1.448747 -2.097158 13 1 0 -5.023839 -1.039957 -2.580299 14 8 0 -5.922706 0.821578 -1.147486 15 1 0 -6.596120 0.463793 -0.543458 16 6 0 -3.290957 0.630160 3.008411 17 8 0 -3.840955 0.096863 4.091977 18 8 0 -2.433942 1.491802 3.109150 19 6 0 -4.837391 -0.943140 3.981172 20 1 0 -5.668296 -0.615410 3.350810 21 1 0 -4.390092 -1.855313 3.581062 22 1 0 -5.187692 -1.110305 4.998727 23 6 0 -0.391430 -0.095218 -2.095823 24 6 0 0.983420 -0.996132 -0.293876 25 6 0 1.020590 -2.285617 -1.119479 26 6 0 -0.426296 -2.562475 -1.616422 27 6 0 -1.296653 -1.282218 -1.736746 28 1 0 0.070859 -0.289216 -3.072131 29 1 0 1.329355 -3.105839 -0.458438 30 1 0 -0.323428 -2.963797 -2.633677 31 1 0 -2.049934 -1.421417 -2.513491 32 1 0 0.231791 -1.146835 0.490341 33 8 0 0.630070 0.120697 -1.119014 34 8 0 2.123186 -0.606152 0.416393 35 8 0 1.845025 -2.199819 -2.265626 36 1 0 2.764657 -2.323542 -1.962296 37 8 0 -1.120750 -3.470032 -0.771161 38 1 0 -0.742710 -4.354847 -0.898018 39 6 0 -1.238258 1.164164 -2.248575 40 8 0 -1.027981 2.091024 -1.277439 41 8 0 -2.039477 1.309039 -3.137970 42 6 0 -1.537946 3.418800 -1.532585 43 1 0 -1.327723 3.694623 -2.567240 44 1 0 -2.615671 3.474134 -1.359474 45 1 0 -0.996536 4.079580 -0.853490 46 6 0 3.731474 1.179473 0.311422 47 6 0 5.073183 0.169369 2.027609 48 6 0 4.778377 -1.234229 1.486249 49 6 0 4.451607 -1.174455 -0.005686 50 6 0 3.307049 -0.198885 -0.272850 51 1 0 4.603673 1.566270 -0.234323 52 1 0 3.913946 -1.647571 2.012312 53 1 0 5.333070 -0.807295 -0.556040 54 1 0 3.126512 -0.119693 -1.348460 55 1 0 5.084872 0.175473 3.120920 56 8 0 4.040339 1.084351 1.691216 57 8 0 6.322732 0.549593 1.488702 58 1 0 6.716991 1.237231 2.048630 59 8 0 5.848966 -2.134066 1.724304 60 1 0 6.658430 -1.683160 1.421849 61 8 0 4.091632 -2.460560 -0.486261 62 1 0 4.725393 -3.087714 -0.092559 63 6 0 2.586206 2.189793 0.190435 64 8 0 2.347431 2.751328 -1.011573 65 8 0 1.864055 2.484961 1.117535 66 6 0 3.265716 2.698244 -2.118075 67 1 0 4.173593 3.265845 -1.891093 68 1 0 3.519273 1.675739 -2.403671 69 1 0 2.742110 3.176885 -2.945762 70 19 0 -0.649881 1.565415 1.120842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1388367 0.0590815 0.0574746 Leave Link 202 at Thu Oct 23 02:15:35 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 6023.4789766616 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= 70 NActive= 70 NUniq= 70 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 02:15:35 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= 668 RedAO= T EigKep= 1.01D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 646 646 648 648 648 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:15:36 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:15:36 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.006647 0.001048 0.014289 Rot= 1.000000 -0.000427 -0.000043 0.000099 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= -2771.81142295476 Leave Link 401 at Thu Oct 23 02:15:49 2014, MaxMem= 1048576000 cpu: 96.6 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 870000000 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= -2771.98512503022 DIIS: error= 1.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.98512503022 IErMin= 1 ErrMin= 1.30D-03 ErrMax= 1.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-03 BMatP= 4.76D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.915 Goal= None Shift= 0.000 GapD= 0.915 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.75D-04 MaxDP=7.30D-03 OVMax= 9.64D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.75D-04 CP: 1.00D+00 E= -2771.99352905907 Delta-E= -0.008404028853 Rises=F Damp=F DIIS: error= 3.58D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99352905907 IErMin= 2 ErrMin= 3.58D-04 ErrMax= 3.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 4.76D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.58D-03 Coeff-Com: -0.245D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.244D-01 0.102D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=4.62D-05 MaxDP=4.44D-03 DE=-8.40D-03 OVMax= 7.92D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.57D-05 CP: 1.00D+00 1.04D+00 E= -2771.99334975948 Delta-E= 0.000179299597 Rises=F Damp=F DIIS: error= 7.75D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99352905907 IErMin= 2 ErrMin= 3.58D-04 ErrMax= 7.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-04 BMatP= 1.65D-04 IDIUse=3 WtCom= 2.64D-01 WtEn= 7.36D-01 Coeff-Com: -0.462D-01 0.673D+00 0.373D+00 Coeff-En: 0.000D+00 0.673D+00 0.327D+00 Coeff: -0.122D-01 0.673D+00 0.339D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=3.36D-03 DE= 1.79D-04 OVMax= 6.30D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 1.06D+00 4.55D-01 E= -2771.99369736249 Delta-E= -0.000347603016 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99369736249 IErMin= 4 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-06 BMatP= 1.65D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.235D-01 0.287D+00 0.177D+00 0.559D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.235D-01 0.287D+00 0.177D+00 0.559D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=6.04D-06 MaxDP=5.08D-04 DE=-3.48D-04 OVMax= 1.10D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.76D-06 CP: 1.00D+00 1.07D+00 4.44D-01 6.83D-01 E= -2771.99370343201 Delta-E= -0.000006069513 Rises=F Damp=F DIIS: error= 4.32D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99370343201 IErMin= 5 ErrMin= 4.32D-05 ErrMax= 4.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-06 BMatP= 9.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-02 0.648D-01 0.471D-01 0.345D+00 0.550D+00 Coeff: -0.658D-02 0.648D-01 0.471D-01 0.345D+00 0.550D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=1.65D-04 DE=-6.07D-06 OVMax= 3.12D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 1.00D+00 1.07D+00 4.49D-01 7.65D-01 6.83D-01 E= -2771.99370529094 Delta-E= -0.000001858936 Rises=F Damp=F DIIS: error= 4.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99370529094 IErMin= 6 ErrMin= 4.68D-06 ErrMax= 4.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-08 BMatP= 2.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.549D-02 0.702D-02 0.108D+00 0.245D+00 0.635D+00 Coeff: -0.106D-02 0.549D-02 0.702D-02 0.108D+00 0.245D+00 0.635D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=6.39D-07 MaxDP=3.36D-05 DE=-1.86D-06 OVMax= 6.90D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.10D-07 CP: 1.00D+00 1.07D+00 4.52D-01 7.80D-01 7.19D-01 CP: 7.16D-01 E= -2771.99370536121 Delta-E= -0.000000070266 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99370536121 IErMin= 7 ErrMin= 1.88D-06 ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-08 BMatP= 9.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-03-0.463D-02-0.157D-02 0.205D-01 0.723D-01 0.343D+00 Coeff-Com: 0.570D+00 Coeff: 0.162D-03-0.463D-02-0.157D-02 0.205D-01 0.723D-01 0.343D+00 Coeff: 0.570D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=2.19D-05 DE=-7.03D-08 OVMax= 4.25D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 1.00D+00 1.07D+00 4.52D-01 7.80D-01 7.25D-01 CP: 7.73D-01 6.49D-01 E= -2771.99370537366 Delta-E= -0.000000012453 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99370537366 IErMin= 8 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 1.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-03-0.326D-02-0.154D-02 0.298D-02 0.220D-01 0.151D+00 Coeff-Com: 0.342D+00 0.487D+00 Coeff: 0.185D-03-0.326D-02-0.154D-02 0.298D-02 0.220D-01 0.151D+00 Coeff: 0.342D+00 0.487D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=7.88D-08 MaxDP=7.46D-06 DE=-1.25D-08 OVMax= 1.79D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.67D-08 CP: 1.00D+00 1.07D+00 4.52D-01 7.80D-01 7.27D-01 CP: 7.79D-01 6.92D-01 6.45D-01 E= -2771.99370537536 Delta-E= -0.000000001701 Rises=F Damp=F DIIS: error= 2.57D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99370537536 IErMin= 9 ErrMin= 2.57D-07 ErrMax= 2.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 2.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.739D-04-0.106D-02-0.592D-03-0.129D-02 0.121D-02 0.300D-01 Coeff-Com: 0.103D+00 0.277D+00 0.591D+00 Coeff: 0.739D-04-0.106D-02-0.592D-03-0.129D-02 0.121D-02 0.300D-01 Coeff: 0.103D+00 0.277D+00 0.591D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=2.04D-06 DE=-1.70D-09 OVMax= 5.04D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 1.07D+00 4.52D-01 7.81D-01 7.27D-01 CP: 7.83D-01 7.02D-01 7.07D-01 7.09D-01 E= -2771.99370537562 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 8.89D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99370537562 IErMin=10 ErrMin= 8.89D-08 ErrMax= 8.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 2.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-04-0.189D-03-0.135D-03-0.104D-02-0.185D-02-0.166D-02 Coeff-Com: 0.156D-01 0.866D-01 0.313D+00 0.590D+00 Coeff: 0.185D-04-0.189D-03-0.135D-03-0.104D-02-0.185D-02-0.166D-02 Coeff: 0.156D-01 0.866D-01 0.313D+00 0.590D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=8.78D-09 MaxDP=7.77D-07 DE=-2.56D-10 OVMax= 9.74D-07 SCF Done: E(RB3LYP) = -2771.99370538 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0071 KE= 2.752322986090D+03 PE=-1.852748800420D+04 EE= 6.979692336068D+03 Leave Link 502 at Thu Oct 23 02:18:46 2014, MaxMem= 1048576000 cpu: 1415.3 (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 02:18:47 2014, MaxMem= 1048576000 cpu: 3.6 (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 02:18:47 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 02:19:42 2014, MaxMem= 1048576000 cpu: 440.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.21033630D-02-1.38036974D-02 2.23879757D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000967019 0.003077212 0.000271956 2 6 0.002754410 0.000861012 0.000074739 3 6 0.000640579 -0.001905881 -0.001702013 4 6 0.000144105 0.000758245 -0.000945320 5 6 -0.000911662 -0.001331825 0.000428781 6 1 0.000086977 0.000839193 0.001322663 7 1 -0.000074787 0.000606109 0.000592194 8 1 0.001284267 0.000598419 -0.000278960 9 1 0.001621061 -0.000182631 -0.000485633 10 8 -0.003755917 -0.004778994 -0.000552081 11 8 -0.001108605 0.001584196 0.003297094 12 8 -0.001564273 -0.000609883 0.000654563 13 1 0.000383642 0.000327717 0.000086422 14 8 -0.000034469 -0.001331018 0.000293915 15 1 0.000105205 0.000444676 -0.000137206 16 6 -0.001386486 -0.000751394 0.000265297 17 8 0.001647108 0.000465963 -0.000761359 18 8 0.000011615 0.000273880 0.001636482 19 6 -0.001119137 -0.000600442 -0.000147049 20 1 0.000153700 0.000103379 -0.000055405 21 1 0.000083689 0.000049300 -0.000018121 22 1 0.000143711 0.000159732 -0.000025586 23 6 0.003353563 -0.001187037 -0.000181944 24 6 0.003192791 0.001712784 -0.000885965 25 6 -0.002074946 -0.000243567 -0.000461457 26 6 -0.002138784 -0.001230459 0.001035344 27 6 0.000133735 -0.001458027 -0.002997604 28 1 -0.000001513 -0.000354548 0.000099986 29 1 0.000257081 0.000107118 -0.000027629 30 1 0.000325844 -0.000092793 0.000124500 31 1 -0.000418550 0.001002668 0.000651690 32 1 -0.000088216 -0.000207375 0.000651805 33 8 -0.005832374 -0.000294522 0.002392894 34 8 0.000992227 -0.004654509 0.002377962 35 8 0.003225924 0.002728666 0.001547637 36 1 0.000754445 -0.003000957 0.000786730 37 8 0.000278157 0.001000224 -0.000181349 38 1 -0.000231618 0.000422350 0.000055438 39 6 -0.004691011 0.003814976 0.000993308 40 8 0.002762710 0.001252564 -0.010960390 41 8 0.001632076 -0.000011010 -0.003387454 42 6 -0.001578466 0.002229386 -0.004362895 43 1 -0.000782585 0.000810249 0.000017377 44 1 -0.000005842 -0.001354267 0.000514186 45 1 -0.000505701 -0.000383229 0.000337789 46 6 0.000513787 0.002976626 -0.000621814 47 6 -0.000969926 0.002834441 -0.001818410 48 6 0.000526005 -0.001672074 0.001876156 49 6 0.000068572 -0.000546587 -0.001504452 50 6 0.000459237 0.004955117 -0.000963633 51 1 0.000125041 -0.003278881 -0.000936088 52 1 -0.000345880 0.001193669 0.000012562 53 1 0.000253162 0.000440802 0.000936486 54 1 -0.001960760 -0.000368173 0.000842896 55 1 0.001176155 -0.000467097 0.000043107 56 8 -0.001440286 -0.001562053 0.001818972 57 8 0.000819387 -0.001309869 0.000474542 58 1 -0.000812801 0.000488800 -0.000728122 59 8 -0.000349228 -0.000345747 -0.002546318 60 1 0.000130688 0.000496761 0.001895944 61 8 -0.000986086 -0.000736683 -0.002076925 62 1 -0.000271152 -0.000263792 -0.000414779 63 6 0.002072559 0.003720816 -0.003140903 64 8 0.000341886 -0.000478335 0.001941316 65 8 -0.003087081 -0.002854385 0.000203777 66 6 0.000815099 0.000854041 0.000286848 67 1 0.000099768 -0.000366476 0.000091828 68 1 -0.000254875 -0.000585393 0.000065201 69 1 0.000038822 0.000246670 0.000168800 70 19 0.006341247 -0.002637848 0.012137674 ------------------------------------------------------------------- Cartesian Forces: Max 0.012137674 RMS 0.001978131 Leave Link 716 at Thu Oct 23 02:19:42 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. Internal Forces: Max 0.019384559 RMS 0.001957554 Search for a local minimum. Step number 11 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19576D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 5 9 8 10 11 DE= -3.93D-03 DEPred=-4.91D-03 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.7838D-01 4.8919D-01 Trust test= 8.01D-01 RLast= 1.63D-01 DXMaxT set to 1.78D-01 ITU= 1 0 -1 0 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00390 0.00496 0.00503 0.00525 Eigenvalues --- 0.00543 0.00690 0.00741 0.00786 0.00931 Eigenvalues --- 0.00987 0.01066 0.01126 0.01250 0.01275 Eigenvalues --- 0.01424 0.01488 0.01534 0.01543 0.01545 Eigenvalues --- 0.01552 0.01577 0.01589 0.01607 0.01612 Eigenvalues --- 0.01631 0.01652 0.01701 0.01849 0.02077 Eigenvalues --- 0.02175 0.02315 0.02427 0.02598 0.02870 Eigenvalues --- 0.02969 0.03184 0.03243 0.03449 0.03964 Eigenvalues --- 0.04061 0.04322 0.04443 0.04648 0.04693 Eigenvalues --- 0.04798 0.04876 0.04899 0.04940 0.04963 Eigenvalues --- 0.05020 0.05097 0.05260 0.05325 0.05420 Eigenvalues --- 0.05575 0.05721 0.05857 0.06025 0.06240 Eigenvalues --- 0.06442 0.06486 0.06629 0.06901 0.06950 Eigenvalues --- 0.07112 0.07128 0.07180 0.07358 0.07669 Eigenvalues --- 0.07693 0.08093 0.08572 0.08698 0.09259 Eigenvalues --- 0.09349 0.09833 0.10033 0.10108 0.10266 Eigenvalues --- 0.10803 0.10810 0.10842 0.11137 0.11879 Eigenvalues --- 0.12041 0.13480 0.13856 0.14726 0.15040 Eigenvalues --- 0.15325 0.15609 0.15696 0.15966 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.16126 Eigenvalues --- 0.16148 0.16504 0.16588 0.16753 0.17562 Eigenvalues --- 0.17806 0.18319 0.18657 0.19358 0.19687 Eigenvalues --- 0.19838 0.19931 0.20491 0.20807 0.21380 Eigenvalues --- 0.22789 0.23267 0.23635 0.24400 0.24604 Eigenvalues --- 0.24842 0.24941 0.24992 0.25024 0.25080 Eigenvalues --- 0.25276 0.25460 0.25859 0.26252 0.26445 Eigenvalues --- 0.26705 0.26750 0.26908 0.27190 0.27811 Eigenvalues --- 0.29158 0.29427 0.31289 0.31327 0.31498 Eigenvalues --- 0.31523 0.31526 0.31567 0.31578 0.31626 Eigenvalues --- 0.31768 0.31796 0.31939 0.31985 0.32080 Eigenvalues --- 0.32093 0.32622 0.33489 0.33847 0.33982 Eigenvalues --- 0.34033 0.34125 0.34186 0.34204 0.34228 Eigenvalues --- 0.34406 0.34416 0.36510 0.39246 0.39916 Eigenvalues --- 0.40178 0.40770 0.41189 0.41984 0.42285 Eigenvalues --- 0.42601 0.43413 0.43596 0.43864 0.44082 Eigenvalues --- 0.44340 0.44541 0.44659 0.44831 0.45263 Eigenvalues --- 0.45736 0.45844 0.47458 0.51472 0.54348 Eigenvalues --- 0.55229 0.55696 0.56865 0.57620 0.57741 Eigenvalues --- 0.57818 0.58037 0.58176 0.83309 0.97774 Eigenvalues --- 0.99522 1.01085 1.39134 2.78713 RFO step: Lambda=-1.36615343D-02 EMin= 3.02585146D-03 Quartic linear search produced a step of 1.47793. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.09863752 RMS(Int)= 0.00143302 Iteration 2 RMS(Cart)= 0.00508862 RMS(Int)= 0.00024848 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00024848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024848 ITry= 1 IFail=0 DXMaxC= 3.94D-01 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53208 -0.00093 0.00047 -0.00148 -0.00088 2.53120 R2 2.59166 0.00197 0.00443 0.00494 0.00938 2.60104 R3 2.85948 0.00059 0.00832 -0.00034 0.00799 2.86747 R4 2.89904 0.00048 -0.00090 0.00066 -0.00036 2.89868 R5 2.05577 0.00032 0.00365 0.00204 0.00569 2.06146 R6 2.70547 -0.00044 -0.00162 -0.00500 -0.00674 2.69873 R7 2.69027 0.00208 0.00043 0.00007 0.00049 2.69077 R8 2.89126 0.00067 0.00548 0.00320 0.00867 2.89993 R9 2.08854 0.00013 0.00286 0.00119 0.00405 2.09259 R10 2.67027 -0.00071 -0.00071 -0.00183 -0.00254 2.66773 R11 2.84163 0.00031 -0.00044 -0.00007 -0.00039 2.84124 R12 2.07190 -0.00014 0.00468 0.00124 0.00592 2.07782 R13 2.69213 -0.00034 -0.00100 -0.00078 -0.00178 2.69035 R14 2.05232 -0.00002 0.00224 0.00047 0.00272 2.05504 R15 2.71842 0.00364 0.00644 0.00493 0.01137 2.72979 R16 1.83947 -0.00020 -0.00277 -0.00090 -0.00366 1.83580 R17 1.83833 -0.00032 -0.00296 -0.00119 -0.00415 1.83418 R18 2.50773 -0.00127 -0.00287 -0.00063 -0.00350 2.50423 R19 2.30442 0.00034 0.00270 0.00226 0.00496 2.30938 R20 2.72983 0.00074 0.00342 0.00314 0.00656 2.73640 R21 2.06592 -0.00006 -0.00096 -0.00032 -0.00127 2.06465 R22 2.06337 0.00000 -0.00069 -0.00005 -0.00074 2.06263 R23 2.05804 -0.00009 0.00021 -0.00008 0.00014 2.05818 R24 2.90141 0.00345 0.00497 0.00198 0.00700 2.90841 R25 2.07399 -0.00003 0.00269 0.00075 0.00344 2.07743 R26 2.70187 0.00005 -0.00407 -0.00159 -0.00577 2.69610 R27 2.88237 0.00178 0.00172 0.00802 0.00974 2.89211 R28 2.89429 -0.00204 0.00461 0.00411 0.00884 2.90313 R29 2.07238 0.00055 0.00289 0.00296 0.00585 2.07823 R30 2.70767 0.00117 -0.00317 0.00391 0.00066 2.70832 R31 2.64267 -0.00288 -0.01089 0.00079 -0.01010 2.63256 R32 2.93795 0.00052 0.00196 0.00414 0.00612 2.94407 R33 2.07446 -0.00002 0.00217 0.00053 0.00270 2.07716 R34 2.67295 0.00041 0.00224 0.00191 0.00415 2.67710 R35 2.93429 0.00001 0.00547 -0.00386 0.00160 2.93589 R36 2.07565 -0.00005 0.00492 0.00128 0.00620 2.08185 R37 2.68607 -0.00101 -0.00212 -0.00308 -0.00520 2.68087 R38 2.06157 -0.00030 0.00501 0.00034 0.00535 2.06692 R39 2.70069 0.00043 0.00081 0.00581 0.00662 2.70731 R40 1.84482 0.00134 -0.00537 -0.00101 -0.00637 1.83845 R41 1.83401 -0.00048 -0.00272 -0.00141 -0.00414 1.82987 R42 2.56780 -0.00342 -0.00540 -0.00641 -0.01166 2.55614 R43 2.27864 0.00141 0.00183 0.00191 0.00374 2.28238 R44 6.50795 0.00265 0.05072 0.06013 0.11073 6.61868 R45 2.73074 -0.00099 0.00175 0.00170 0.00414 2.73488 R46 4.69435 0.00591 0.08590 0.10052 0.18742 4.88177 R47 2.06213 0.00004 0.00094 0.00025 0.00118 2.06331 R48 2.06536 0.00002 0.00073 0.00016 0.00089 2.06625 R49 2.06225 -0.00027 0.00074 -0.00051 0.00023 2.06248 R50 6.34238 0.00543 0.08171 0.10946 0.19020 6.53258 R51 2.94056 -0.00093 0.00147 0.00028 0.00168 2.94225 R52 2.07714 -0.00059 -0.00002 -0.00195 -0.00198 2.07516 R53 2.67800 0.00056 0.00172 0.00114 0.00281 2.68081 R54 2.89506 0.00038 0.00254 0.00018 0.00272 2.89778 R55 2.89694 0.00032 0.00685 0.00094 0.00785 2.90479 R56 2.06621 0.00005 0.00369 0.00139 0.00508 2.07128 R57 2.68389 0.00010 -0.00333 -0.00279 -0.00609 2.67780 R58 2.67005 -0.00012 0.00153 0.00061 0.00214 2.67219 R59 2.88839 0.00021 0.00802 0.00399 0.01206 2.90045 R60 2.06563 -0.00017 0.00368 0.00052 0.00420 2.06983 R61 2.68084 -0.00037 0.00105 -0.00059 0.00045 2.68129 R62 2.88648 -0.00155 -0.00085 0.00657 0.00569 2.89216 R63 2.08271 -0.00012 0.00382 0.00084 0.00465 2.08736 R64 2.68221 0.00206 -0.00201 -0.00064 -0.00265 2.67957 R65 2.06647 -0.00053 0.00799 0.00012 0.00812 2.07459 R66 1.83392 -0.00040 -0.00296 -0.00138 -0.00434 1.82958 R67 1.84190 -0.00025 -0.00254 -0.00089 -0.00342 1.83848 R68 1.84186 -0.00017 -0.00253 -0.00062 -0.00315 1.83871 R69 2.54739 -0.00259 -0.00883 -0.00634 -0.01517 2.53222 R70 2.28972 0.00130 0.00435 0.00344 0.00779 2.29751 R71 2.71911 -0.00003 0.00134 0.00144 0.00278 2.72189 R72 2.06831 -0.00009 -0.00051 -0.00039 -0.00090 2.06740 R73 2.06264 0.00047 0.00335 0.00193 0.00529 2.06792 R74 2.06000 -0.00004 0.00021 0.00001 0.00022 2.06021 A1 2.19861 -0.00086 -0.00198 -0.00149 -0.00377 2.19484 A2 2.14809 0.00182 0.00605 0.00714 0.01332 2.16141 A3 1.93017 -0.00086 -0.00404 -0.00664 -0.01054 1.91963 A4 1.93721 0.00121 -0.00297 0.00503 0.00209 1.93930 A5 1.93722 -0.00233 -0.00850 -0.01092 -0.01997 1.91726 A6 1.99079 -0.00163 -0.00328 0.00396 0.00084 1.99163 A7 1.85248 -0.00087 -0.00037 0.00006 -0.00016 1.85233 A8 1.93685 -0.00186 -0.01018 0.00236 -0.00796 1.92889 A9 1.79998 0.00572 0.02738 -0.00158 0.02600 1.82598 A10 1.95863 0.00049 -0.00215 -0.00485 -0.00737 1.95126 A11 1.85426 0.00048 -0.00314 -0.00304 -0.00618 1.84809 A12 1.87980 -0.00050 0.00695 0.01048 0.01759 1.89740 A13 1.89193 -0.00107 -0.00076 -0.00114 -0.00193 1.89000 A14 1.95254 0.00046 -0.00209 -0.00172 -0.00362 1.94892 A15 1.92432 0.00016 0.00118 0.00022 0.00134 1.92566 A16 1.91444 -0.00038 0.00072 0.00114 0.00165 1.91609 A17 1.87816 0.00039 -0.00072 0.00084 0.00020 1.87836 A18 1.93607 -0.00016 -0.00476 -0.00227 -0.00697 1.92910 A19 1.93108 0.00075 -0.00113 -0.00336 -0.00447 1.92661 A20 1.98864 -0.00055 0.00267 0.00186 0.00464 1.99328 A21 1.81038 0.00005 0.00310 0.00168 0.00474 1.81512 A22 2.10969 -0.00001 -0.00194 -0.00126 -0.00337 2.10632 A23 2.09590 -0.00015 -0.00137 -0.00072 -0.00202 2.09387 A24 2.07756 0.00017 0.00332 0.00190 0.00529 2.08285 A25 2.04617 0.00148 0.00143 -0.00492 -0.00431 2.04186 A26 2.13743 -0.01938 -0.01326 -0.00714 -0.02040 2.11703 A27 1.86449 -0.00017 -0.00551 -0.00218 -0.00769 1.85681 A28 1.88952 0.00031 -0.00470 0.00076 -0.00394 1.88558 A29 2.10086 -0.00149 -0.00047 -0.00316 -0.00368 2.09718 A30 2.07880 0.00261 0.00313 0.00016 0.00324 2.08204 A31 2.10340 -0.00112 -0.00264 0.00272 0.00004 2.10344 A32 2.10898 -0.00043 0.00467 0.00030 0.00497 2.11395 A33 1.93122 -0.00019 -0.00255 -0.00124 -0.00381 1.92741 A34 1.92514 -0.00007 -0.00390 -0.00080 -0.00471 1.92043 A35 1.83455 -0.00022 -0.00155 -0.00112 -0.00267 1.83188 A36 1.92891 0.00011 0.00233 0.00054 0.00286 1.93176 A37 1.91802 0.00020 0.00230 0.00134 0.00363 1.92164 A38 1.92401 0.00016 0.00323 0.00123 0.00445 1.92846 A39 1.89624 -0.00311 0.00246 -0.00317 -0.00060 1.89564 A40 1.95865 -0.00065 0.00481 -0.00438 0.00008 1.95873 A41 1.91179 0.00505 -0.00172 0.00463 0.00291 1.91470 A42 1.91081 0.00257 0.00274 0.00134 0.00405 1.91487 A43 1.86577 -0.00159 -0.00234 -0.01186 -0.01425 1.85153 A44 1.91813 -0.00232 -0.00616 0.01285 0.00695 1.92508 A45 1.86127 -0.00005 0.00184 -0.01131 -0.00936 1.85192 A46 1.93029 -0.00047 0.00171 -0.00053 0.00070 1.93099 A47 2.08150 -0.00451 -0.00264 0.00448 0.00186 2.08336 A48 1.92826 0.00081 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0.00726 -1.23221 D153 2.96491 0.00033 0.00612 0.00714 0.01328 2.97819 D154 0.91969 -0.00013 -0.00337 0.00105 -0.00232 0.91737 D155 -0.95781 -0.00103 -0.01110 -0.01161 -0.02258 -0.98039 D156 -3.04845 -0.00075 -0.01244 -0.01446 -0.02680 -3.07525 D157 1.12367 -0.00100 -0.00807 -0.01514 -0.02316 1.10050 D158 -2.75138 -0.00036 -0.01016 -0.01731 -0.02753 -2.77891 D159 -0.63213 -0.00094 -0.01188 -0.02077 -0.03262 -0.66475 D160 1.39871 -0.00063 -0.00933 -0.01560 -0.02490 1.37381 D161 -0.95803 0.00046 -0.00363 -0.00574 -0.00934 -0.96736 D162 1.10429 0.00046 -0.00541 -0.00770 -0.01310 1.09119 D163 -3.07357 0.00133 0.00045 -0.01193 -0.01146 -3.08503 D164 1.12900 -0.00032 -0.00670 -0.00900 -0.01570 1.11330 D165 -3.09187 -0.00032 -0.00848 -0.01096 -0.01946 -3.11133 D166 -0.98654 0.00055 -0.00262 -0.01519 -0.01782 -1.00437 D167 -3.13348 -0.00003 -0.00253 -0.00444 -0.00696 -3.14044 D168 -1.07116 -0.00003 -0.00431 -0.00640 -0.01073 -1.08189 D169 1.03416 0.00084 0.00155 -0.01063 -0.00909 1.02507 D170 -0.86079 0.00119 0.02278 0.03511 0.05799 -0.80280 D171 1.29841 0.00095 0.01776 0.03024 0.04795 1.34636 D172 -2.93851 0.00129 0.01744 0.03240 0.04979 -2.88872 D173 -1.05515 0.00015 -0.00720 0.01294 0.00565 -1.04950 D174 0.98251 0.00018 0.00531 0.01391 0.01915 1.00166 D175 3.08012 0.00103 0.00917 0.01389 0.02301 3.10313 D176 -3.13675 0.00044 -0.00346 0.01806 0.01459 -3.12216 D177 -1.09909 0.00047 0.00905 0.01904 0.02810 -1.07099 D178 0.99852 0.00132 0.01292 0.01902 0.03195 1.03047 D179 1.07276 0.00108 -0.00563 0.01458 0.00891 1.08167 D180 3.11042 0.00110 0.00687 0.01556 0.02241 3.13284 D181 -1.07515 0.00196 0.01074 0.01554 0.02627 -1.04888 D182 -0.75192 -0.00048 -0.00155 -0.00275 -0.00434 -0.75626 D183 -2.88409 -0.00009 0.00037 -0.00318 -0.00277 -2.88687 D184 1.34949 0.00034 0.00036 -0.00860 -0.00824 1.34126 D185 -0.25012 -0.00033 -0.01347 0.00250 -0.01108 -0.26120 D186 2.92123 0.00051 -0.01063 0.01151 0.00099 2.92221 D187 -1.15890 0.00068 0.00882 0.01682 0.02564 -1.13326 D188 1.00332 0.00047 0.00813 0.01458 0.02271 1.02603 D189 3.07056 0.00044 0.00804 0.01445 0.02249 3.09306 Item Value Threshold Converged? Maximum Force 0.019385 0.000450 NO RMS Force 0.001958 0.000300 NO Maximum Displacement 0.393982 0.001800 NO RMS Displacement 0.096740 0.001200 NO Predicted change in Energy=-7.335042D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:19:42 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.798396 0.156315 1.617449 2 6 0 -3.132060 -1.483204 0.009306 3 6 0 -4.400887 -1.087782 -0.756598 4 6 0 -4.663875 0.422280 -0.682607 5 6 0 -4.460648 0.905789 0.726468 6 1 0 -5.235620 -1.611073 -0.251019 7 1 0 -3.956147 0.917156 -1.363193 8 1 0 -4.842819 1.882130 1.015114 9 1 0 -3.002654 -2.566297 0.022740 10 8 0 -3.244376 -1.080073 1.374719 11 8 0 -1.948022 -0.844889 -0.457683 12 8 0 -4.280783 -1.531087 -2.091500 13 1 0 -5.017324 -1.129150 -2.581092 14 8 0 -5.941425 0.733879 -1.228142 15 1 0 -6.618362 0.385403 -0.626149 16 6 0 -3.401433 0.640208 2.999755 17 8 0 -3.981585 0.129257 4.076069 18 8 0 -2.517428 1.476855 3.109357 19 6 0 -5.018375 -0.875150 3.961849 20 1 0 -5.828128 -0.516417 3.322078 21 1 0 -4.598578 -1.802814 3.568680 22 1 0 -5.381218 -1.021507 4.978293 23 6 0 -0.353239 -0.099436 -2.004982 24 6 0 0.992410 -1.028831 -0.193855 25 6 0 1.001306 -2.307107 -1.045941 26 6 0 -0.450759 -2.566727 -1.547201 27 6 0 -1.296612 -1.269848 -1.674967 28 1 0 0.143323 -0.308486 -2.963237 29 1 0 1.305292 -3.143465 -0.400719 30 1 0 -0.338717 -2.965503 -2.568030 31 1 0 -2.045405 -1.386547 -2.463649 32 1 0 0.248766 -1.195810 0.598968 33 8 0 0.627567 0.106042 -0.989446 34 8 0 2.147856 -0.654536 0.488461 35 8 0 1.827444 -2.217681 -2.193298 36 1 0 2.733303 -2.422363 -1.903488 37 8 0 -1.156568 -3.469950 -0.711376 38 1 0 -0.786049 -4.355129 -0.841114 39 6 0 -1.170053 1.176779 -2.220224 40 8 0 -0.951515 2.136063 -1.291959 41 8 0 -1.935793 1.297334 -3.146426 42 6 0 -1.550026 3.427734 -1.552462 43 1 0 -1.387197 3.709530 -2.594686 44 1 0 -2.624841 3.413996 -1.352133 45 1 0 -1.033419 4.120920 -0.886274 46 6 0 3.746862 1.164764 0.305701 47 6 0 5.172283 0.150618 1.934182 48 6 0 4.860602 -1.253635 1.392188 49 6 0 4.453961 -1.169726 -0.085434 50 6 0 3.279350 -0.205526 -0.266917 51 1 0 4.608447 1.514344 -0.278548 52 1 0 4.023295 -1.677795 1.956730 53 1 0 5.304122 -0.771952 -0.667764 54 1 0 3.014627 -0.116219 -1.328596 55 1 0 5.261217 0.142188 3.026611 56 8 0 4.109356 1.050432 1.672456 57 8 0 6.383938 0.551991 1.325610 58 1 0 6.788423 1.253342 1.856511 59 8 0 5.950578 -2.148508 1.548286 60 1 0 6.741722 -1.666075 1.251896 61 8 0 4.091926 -2.449109 -0.578119 62 1 0 4.756515 -3.072508 -0.236903 63 6 0 2.620799 2.202890 0.230090 64 8 0 2.415437 2.833614 -0.934211 65 8 0 1.890200 2.433697 1.174070 66 6 0 3.365151 2.831325 -2.017117 67 1 0 4.282797 3.350612 -1.725308 68 1 0 3.593292 1.818619 -2.363335 69 1 0 2.879104 3.383088 -2.822034 70 19 0 -0.549453 1.593478 1.201531 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1396887 0.0579482 0.0565764 Leave Link 202 at Thu Oct 23 02:19:42 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 6001.0154805637 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= 70 NActive= 70 NUniq= 70 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 02:19:42 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= 668 RedAO= T EigKep= 1.02D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 644 646 647 647 648 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:19:44 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:19:44 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.011769 -0.005539 0.012966 Rot= 1.000000 -0.000506 -0.000253 0.000343 Ang= -0.08 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= -2771.81527781145 Leave Link 401 at Thu Oct 23 02:19:56 2014, MaxMem= 1048576000 cpu: 96.6 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 870000000 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= -2771.97034709929 DIIS: error= 2.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.97034709929 IErMin= 1 ErrMin= 2.18D-03 ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-02 BMatP= 1.63D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.921 Goal= None Shift= 0.000 GapD= 0.921 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.36D-04 MaxDP=1.43D-02 OVMax= 2.14D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.36D-04 CP: 9.99D-01 E= -2771.99963907379 Delta-E= -0.029291974499 Rises=F Damp=F DIIS: error= 3.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99963907379 IErMin= 2 ErrMin= 3.55D-04 ErrMax= 3.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-04 BMatP= 1.63D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03 Coeff-Com: -0.390D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.389D-01 0.104D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=7.70D-05 MaxDP=4.23D-03 DE=-2.93D-02 OVMax= 9.60D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.51D-05 CP: 9.99D-01 1.05D+00 E= -2771.99937165903 Delta-E= 0.000267414756 Rises=F Damp=F DIIS: error= 5.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99963907379 IErMin= 2 ErrMin= 3.55D-04 ErrMax= 5.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-03 BMatP= 4.55D-04 IDIUse=3 WtCom= 2.92D-01 WtEn= 7.08D-01 Coeff-Com: -0.460D-01 0.651D+00 0.395D+00 Coeff-En: 0.000D+00 0.613D+00 0.387D+00 Coeff: -0.134D-01 0.624D+00 0.389D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=4.75D-05 MaxDP=4.11D-03 DE= 2.67D-04 OVMax= 6.94D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.91D-05 CP: 9.99D-01 1.07D+00 4.28D-01 E= -2772.00015015887 Delta-E= -0.000778499843 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00015015887 IErMin= 4 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-05 BMatP= 4.55D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.198D-01 0.230D+00 0.212D+00 0.577D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.198D-01 0.230D+00 0.212D+00 0.578D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.14D-03 DE=-7.78D-04 OVMax= 1.58D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.25D-06 CP: 9.99D-01 1.08D+00 4.81D-01 7.12D-01 E= -2772.00017634990 Delta-E= -0.000026191023 Rises=F Damp=F DIIS: error= 6.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00017634990 IErMin= 5 ErrMin= 6.28D-05 ErrMax= 6.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-06 BMatP= 4.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-02 0.578D-01 0.814D-01 0.382D+00 0.485D+00 Coeff: -0.618D-02 0.578D-01 0.814D-01 0.382D+00 0.485D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=4.37D-06 MaxDP=4.50D-04 DE=-2.62D-05 OVMax= 5.55D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.47D-06 CP: 9.99D-01 1.08D+00 4.85D-01 7.88D-01 6.03D-01 E= -2772.00018385166 Delta-E= -0.000007501767 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00018385166 IErMin= 6 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-07 BMatP= 9.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.517D-02 0.186D-01 0.130D+00 0.236D+00 0.611D+00 Coeff: -0.110D-02 0.517D-02 0.186D-01 0.130D+00 0.236D+00 0.611D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=7.12D-05 DE=-7.50D-06 OVMax= 1.22D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.81D-07 CP: 9.99D-01 1.08D+00 4.87D-01 8.07D-01 6.39D-01 CP: 7.08D-01 E= -2772.00018411538 Delta-E= -0.000000263713 Rises=F Damp=F DIIS: error= 6.36D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00018411538 IErMin= 7 ErrMin= 6.36D-06 ErrMax= 6.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-08 BMatP= 4.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-03-0.547D-02-0.125D-03 0.265D-01 0.786D-01 0.374D+00 Coeff-Com: 0.527D+00 Coeff: 0.209D-03-0.547D-02-0.125D-03 0.265D-01 0.786D-01 0.374D+00 Coeff: 0.527D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=5.21D-07 MaxDP=4.93D-05 DE=-2.64D-07 OVMax= 8.88D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.30D-07 CP: 9.99D-01 1.08D+00 4.87D-01 8.07D-01 6.51D-01 CP: 7.77D-01 6.05D-01 E= -2772.00018419067 Delta-E= -0.000000075292 Rises=F Damp=F DIIS: error= 3.40D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00018419067 IErMin= 8 ErrMin= 3.40D-06 ErrMax= 3.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 9.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.395D-02-0.204D-02 0.237D-02 0.234D-01 0.166D+00 Coeff-Com: 0.326D+00 0.488D+00 Coeff: 0.239D-03-0.395D-02-0.204D-02 0.237D-02 0.234D-01 0.166D+00 Coeff: 0.326D+00 0.488D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=1.37D-05 DE=-7.53D-08 OVMax= 2.97D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 9.99D-01 1.08D+00 4.87D-01 8.09D-01 6.53D-01 CP: 7.91D-01 6.65D-01 6.72D-01 E= -2772.00018420074 Delta-E= -0.000000010077 Rises=F Damp=F DIIS: error= 5.90D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00018420074 IErMin= 9 ErrMin= 5.90D-07 ErrMax= 5.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-10 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.815D-04-0.103D-02-0.917D-03-0.297D-02-0.967D-03 0.207D-01 Coeff-Com: 0.769D-01 0.241D+00 0.667D+00 Coeff: 0.815D-04-0.103D-02-0.917D-03-0.297D-02-0.967D-03 0.207D-01 Coeff: 0.769D-01 0.241D+00 0.667D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=5.61D-08 MaxDP=3.66D-06 DE=-1.01D-08 OVMax= 7.97D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.13D-08 CP: 9.99D-01 1.08D+00 4.87D-01 8.09D-01 6.54D-01 CP: 7.95D-01 6.83D-01 7.38D-01 8.25D-01 E= -2772.00018420171 Delta-E= -0.000000000960 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00018420171 IErMin=10 ErrMin= 2.22D-07 ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 8.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-04-0.107D-03-0.258D-03-0.180D-02-0.296D-02-0.665D-02 Coeff-Com: 0.619D-02 0.743D-01 0.351D+00 0.580D+00 Coeff: 0.169D-04-0.107D-03-0.258D-03-0.180D-02-0.296D-02-0.665D-02 Coeff: 0.619D-02 0.743D-01 0.351D+00 0.580D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=1.60D-06 DE=-9.60D-10 OVMax= 2.44D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 9.99D-01 1.08D+00 4.87D-01 8.09D-01 6.54D-01 CP: 7.95D-01 6.85D-01 7.56D-01 8.81D-01 7.50D-01 E= -2772.00018420172 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2772.00018420172 IErMin=11 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-11 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.895D-06 0.842D-04-0.342D-04-0.727D-03-0.178D-02-0.745D-02 Coeff-Com: -0.753D-02 0.125D-01 0.127D+00 0.369D+00 0.509D+00 Coeff: -0.895D-06 0.842D-04-0.342D-04-0.727D-03-0.178D-02-0.745D-02 Coeff: -0.753D-02 0.125D-01 0.127D+00 0.369D+00 0.509D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=8.80D-09 MaxDP=7.47D-07 DE=-1.46D-11 OVMax= 1.13D-06 SCF Done: E(RB3LYP) = -2772.00018420 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0072 KE= 2.752207444316D+03 PE=-1.848268165887D+04 EE= 6.957458549788D+03 Leave Link 502 at Thu Oct 23 02:23:09 2014, MaxMem= 1048576000 cpu: 1540.0 (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 02:23:10 2014, MaxMem= 1048576000 cpu: 3.5 (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 02:23:10 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 02:24:05 2014, MaxMem= 1048576000 cpu: 438.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.37240646D-01 1.90455311D-01 2.74927007D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002209290 0.002291055 0.001299482 2 6 -0.000996936 -0.003013257 -0.002147312 3 6 -0.000128356 0.000064812 -0.000019708 4 6 0.002537277 -0.000795099 -0.002179805 5 6 -0.001417701 -0.000946337 0.001791435 6 1 0.000775770 0.001350037 0.000309937 7 1 -0.001568429 -0.000339372 0.001230947 8 1 0.001075231 -0.000453424 -0.000708978 9 1 0.000454984 0.002211252 -0.000055711 10 8 -0.001236894 -0.001255986 0.000004561 11 8 0.001025065 0.001191408 0.002825841 12 8 0.000330544 -0.001220584 0.001584575 13 1 -0.001061106 0.000902705 -0.001464399 14 8 0.000914930 0.000270347 -0.000843863 15 1 -0.001562958 -0.000206982 0.000952886 16 6 0.002006844 0.000726069 -0.002858326 17 8 0.000086223 0.000005976 0.000984774 18 8 -0.002185652 -0.002188092 -0.000391239 19 6 0.000883523 0.001190720 -0.000479509 20 1 -0.000220497 -0.000111893 -0.000137996 21 1 -0.000218690 -0.000311964 0.000010576 22 1 0.000097863 -0.000057769 -0.000248118 23 6 -0.000658329 -0.000203445 -0.003107497 24 6 -0.002883124 -0.001224360 -0.002438510 25 6 -0.000352222 -0.000812724 -0.001071836 26 6 0.000239297 0.000622079 -0.001382538 27 6 -0.000742803 -0.000069654 -0.000664545 28 1 -0.000171062 -0.001000298 0.001368361 29 1 -0.000431835 0.000909675 -0.000005205 30 1 -0.000464881 0.000445552 0.002028532 31 1 0.001672045 0.001107051 0.001399560 32 1 0.001244700 0.000922846 0.000195648 33 8 -0.006820662 0.001108966 0.002202620 34 8 0.004814725 -0.002074414 0.001635027 35 8 -0.002461753 0.002909221 0.000798064 36 1 0.004890244 -0.001226166 0.001854052 37 8 -0.000274943 0.001982706 0.000438051 38 1 0.000377908 -0.001592733 -0.000097966 39 6 -0.001733624 -0.000584818 -0.002814182 40 8 0.000123197 0.001170860 -0.004496323 41 8 0.000947179 0.000592547 0.000326041 42 6 -0.000020207 0.002113336 -0.003237532 43 1 -0.000105899 -0.000021537 0.000517827 44 1 0.000445469 -0.001383207 0.000644346 45 1 -0.001105663 0.000201588 -0.000306319 46 6 -0.001783125 0.001454166 -0.000820461 47 6 0.000305158 -0.000783200 0.000594471 48 6 -0.000639790 -0.001045474 -0.000717452 49 6 0.000404251 0.002236948 -0.000886232 50 6 0.001392245 0.002341411 -0.002181706 51 1 -0.000176818 -0.001865608 0.000460692 52 1 0.001408229 0.001166577 -0.000483128 53 1 -0.001163156 -0.000765040 0.001243626 54 1 0.000718214 -0.000055887 0.003434385 55 1 -0.000190778 -0.000364151 -0.001558515 56 8 -0.001046142 0.000393677 0.000839253 57 8 -0.000499009 -0.002718894 -0.001107141 58 1 0.000400268 0.001945618 0.000742358 59 8 -0.002292491 0.000129967 -0.000670647 60 1 0.001685843 0.000819838 0.000685525 61 8 -0.000323305 -0.001483928 -0.000914548 62 1 0.000793794 -0.001392059 0.000373389 63 6 0.004167548 -0.001889543 0.004680328 64 8 -0.002033003 0.002234847 0.000611999 65 8 0.001056557 -0.000056324 -0.005716927 66 6 0.000366250 -0.001251593 -0.000672776 67 1 0.000012313 -0.000229864 0.000092581 68 1 -0.000577955 0.000951999 0.000163587 69 1 0.000129732 -0.000001419 0.000330371 70 19 -0.000442909 -0.002968753 0.008231237 ------------------------------------------------------------------- Cartesian Forces: Max 0.008231237 RMS 0.001685047 Leave Link 716 at Thu Oct 23 02:24:05 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 0.012836998 RMS 0.001645708 Search for a local minimum. Step number 12 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16457D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 12 DE= -6.48D-03 DEPred=-7.34D-03 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 5.98D-01 DXNew= 3.0000D-01 1.7925D+00 Trust test= 8.83D-01 RLast= 5.98D-01 DXMaxT set to 3.00D-01 ITU= 1 1 0 -1 0 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00392 0.00503 0.00511 0.00528 Eigenvalues --- 0.00562 0.00688 0.00776 0.00782 0.00890 Eigenvalues --- 0.01019 0.01090 0.01182 0.01258 0.01308 Eigenvalues --- 0.01437 0.01506 0.01519 0.01543 0.01544 Eigenvalues --- 0.01549 0.01581 0.01589 0.01609 0.01618 Eigenvalues --- 0.01631 0.01641 0.01698 0.01851 0.02068 Eigenvalues --- 0.02242 0.02332 0.02363 0.02669 0.02781 Eigenvalues --- 0.02990 0.03168 0.03271 0.03417 0.03979 Eigenvalues --- 0.04087 0.04414 0.04454 0.04651 0.04697 Eigenvalues --- 0.04827 0.04890 0.04926 0.04980 0.05008 Eigenvalues --- 0.05054 0.05101 0.05300 0.05347 0.05446 Eigenvalues --- 0.05601 0.05708 0.05772 0.06011 0.06225 Eigenvalues --- 0.06470 0.06537 0.06618 0.06873 0.06889 Eigenvalues --- 0.07072 0.07101 0.07190 0.07363 0.07630 Eigenvalues --- 0.07686 0.08090 0.08573 0.08742 0.09236 Eigenvalues --- 0.09363 0.09878 0.09988 0.10080 0.10313 Eigenvalues --- 0.10673 0.10820 0.10870 0.11154 0.11814 Eigenvalues --- 0.12093 0.13503 0.13917 0.14746 0.14985 Eigenvalues --- 0.15255 0.15588 0.15626 0.15988 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16022 0.16128 Eigenvalues --- 0.16154 0.16447 0.16537 0.17068 0.17505 Eigenvalues --- 0.17820 0.18386 0.18560 0.19318 0.19670 Eigenvalues --- 0.19841 0.19995 0.20486 0.20838 0.21375 Eigenvalues --- 0.23153 0.23354 0.23548 0.24606 0.24656 Eigenvalues --- 0.24855 0.24967 0.25019 0.25041 0.25218 Eigenvalues --- 0.25282 0.25523 0.25864 0.26219 0.26580 Eigenvalues --- 0.26727 0.26765 0.26909 0.27604 0.27907 Eigenvalues --- 0.29175 0.29452 0.31289 0.31337 0.31500 Eigenvalues --- 0.31523 0.31526 0.31567 0.31572 0.31633 Eigenvalues --- 0.31768 0.31797 0.31936 0.31984 0.32080 Eigenvalues --- 0.32104 0.33151 0.33524 0.33881 0.33996 Eigenvalues --- 0.34042 0.34128 0.34185 0.34205 0.34229 Eigenvalues --- 0.34408 0.34421 0.36503 0.39262 0.39949 Eigenvalues --- 0.40222 0.40846 0.41207 0.42009 0.42282 Eigenvalues --- 0.42591 0.43412 0.43625 0.43858 0.44095 Eigenvalues --- 0.44340 0.44540 0.44661 0.44834 0.45262 Eigenvalues --- 0.45751 0.45879 0.47477 0.51680 0.54346 Eigenvalues --- 0.55229 0.56407 0.57053 0.57626 0.57743 Eigenvalues --- 0.57818 0.58038 0.58180 0.86935 0.97767 Eigenvalues --- 0.99273 1.01057 1.23196 2.78901 RFO step: Lambda=-5.08292778D-03 EMin= 3.02483241D-03 Quartic linear search produced a step of 0.31141. Iteration 1 RMS(Cart)= 0.10746624 RMS(Int)= 0.00243566 Iteration 2 RMS(Cart)= 0.00562662 RMS(Int)= 0.00024327 Iteration 3 RMS(Cart)= 0.00001449 RMS(Int)= 0.00024318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024318 ITry= 1 IFail=0 DXMaxC= 7.58D-01 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 2.53120 -0.00098 -0.00027 -0.00134 -0.00150 2.52970 R2 2.60104 -0.00078 0.00292 -0.00072 0.00221 2.60325 R3 2.86747 -0.00297 0.00249 -0.00866 -0.00617 2.86130 R4 2.89868 -0.00033 -0.00011 -0.00241 -0.00266 2.89602 R5 2.06146 -0.00214 0.00177 -0.00779 -0.00602 2.05545 R6 2.69873 -0.00127 -0.00210 0.00066 -0.00155 2.69718 R7 2.69077 -0.00087 0.00015 0.00207 0.00222 2.69299 R8 2.89993 -0.00134 0.00270 -0.00669 -0.00399 2.89594 R9 2.09259 -0.00108 0.00126 -0.00405 -0.00279 2.08980 R10 2.66773 -0.00007 -0.00079 -0.00007 -0.00086 2.66687 R11 2.84124 0.00020 -0.00012 0.00171 0.00171 2.84295 R12 2.07782 -0.00193 0.00184 -0.00635 -0.00450 2.07332 R13 2.69035 0.00055 -0.00055 0.00235 0.00180 2.69215 R14 2.05504 -0.00098 0.00085 -0.00334 -0.00249 2.05255 R15 2.72979 -0.00150 0.00354 0.00017 0.00371 2.73351 R16 1.83580 0.00191 -0.00114 0.00501 0.00387 1.83967 R17 1.83418 0.00176 -0.00129 0.00468 0.00338 1.83756 R18 2.50423 -0.00044 -0.00109 0.00085 -0.00024 2.50398 R19 2.30938 -0.00312 0.00154 -0.00304 -0.00149 2.30789 R20 2.73640 -0.00080 0.00204 0.00067 0.00271 2.73911 R21 2.06465 0.00021 -0.00040 0.00063 0.00023 2.06488 R22 2.06263 0.00018 -0.00023 0.00056 0.00033 2.06296 R23 2.05818 -0.00026 0.00004 -0.00077 -0.00072 2.05746 R24 2.90841 -0.00247 0.00218 -0.01199 -0.00979 2.89862 R25 2.07743 -0.00108 0.00107 -0.00429 -0.00321 2.07422 R26 2.69610 0.00227 -0.00180 0.00086 -0.00103 2.69507 R27 2.89211 0.00044 0.00303 -0.00628 -0.00325 2.88886 R28 2.90313 -0.00276 0.00275 -0.01014 -0.00732 2.89580 R29 2.07823 -0.00084 0.00182 -0.00343 -0.00161 2.07662 R30 2.70832 0.00263 0.00020 0.00765 0.00778 2.71610 R31 2.63256 0.00522 -0.00315 0.00938 0.00623 2.63879 R32 2.94407 -0.00078 0.00191 -0.00220 -0.00024 2.94383 R33 2.07716 -0.00081 0.00084 -0.00360 -0.00276 2.07441 R34 2.67710 -0.00062 0.00129 0.00025 0.00154 2.67865 R35 2.93589 -0.00157 0.00050 -0.00576 -0.00523 2.93065 R36 2.08185 -0.00209 0.00193 -0.00734 -0.00541 2.07644 R37 2.68087 -0.00010 -0.00162 0.00037 -0.00125 2.67962 R38 2.06692 -0.00227 0.00167 -0.00793 -0.00627 2.06065 R39 2.70731 0.00240 0.00206 0.00068 0.00274 2.71006 R40 1.83845 0.00536 -0.00199 0.00977 0.00779 1.84624 R41 1.82987 0.00162 -0.00129 0.00438 0.00309 1.83296 R42 2.55614 -0.00099 -0.00363 -0.00083 -0.00429 2.55185 R43 2.28238 -0.00079 0.00116 -0.00103 0.00013 2.28251 R44 6.61868 0.00193 0.03448 0.03558 0.06978 6.68846 R45 2.73488 -0.00065 0.00129 0.00169 0.00347 2.73835 R46 4.88177 0.00353 0.05836 0.06830 0.12756 5.00933 R47 2.06331 -0.00052 0.00037 -0.00202 -0.00165 2.06166 R48 2.06625 -0.00030 0.00028 -0.00113 -0.00085 2.06540 R49 2.06248 -0.00058 0.00007 -0.00183 -0.00176 2.06072 R50 6.53258 0.00312 0.05923 0.09864 0.15722 6.68980 R51 2.94225 -0.00042 0.00052 -0.00786 -0.00740 2.93485 R52 2.07516 -0.00098 -0.00062 -0.00402 -0.00464 2.07052 R53 2.68081 0.00017 0.00087 -0.00082 0.00002 2.68083 R54 2.89778 -0.00241 0.00085 -0.00407 -0.00322 2.89456 R55 2.90479 -0.00192 0.00245 -0.00561 -0.00310 2.90169 R56 2.07128 -0.00157 0.00158 -0.00544 -0.00386 2.06742 R57 2.67780 0.00047 -0.00190 0.00328 0.00140 2.67921 R58 2.67219 -0.00015 0.00067 0.00129 0.00196 2.67415 R59 2.90045 -0.00199 0.00375 -0.00587 -0.00208 2.89837 R60 2.06983 -0.00178 0.00131 -0.00639 -0.00508 2.06475 R61 2.68129 -0.00107 0.00014 -0.00160 -0.00146 2.67983 R62 2.89216 0.00048 0.00177 0.00060 0.00235 2.89452 R63 2.08736 -0.00182 0.00145 -0.00625 -0.00480 2.08256 R64 2.67957 0.00266 -0.00082 0.00453 0.00370 2.68327 R65 2.07459 -0.00350 0.00253 -0.01252 -0.00999 2.06459 R66 1.82958 0.00199 -0.00135 0.00497 0.00362 1.83320 R67 1.83848 0.00157 -0.00107 0.00444 0.00337 1.84185 R68 1.83871 0.00156 -0.00098 0.00432 0.00334 1.84205 R69 2.53222 0.00067 -0.00472 0.00400 -0.00072 2.53150 R70 2.29751 -0.00508 0.00242 -0.00330 -0.00088 2.29663 R71 2.72189 0.00001 0.00087 0.00280 0.00367 2.72556 R72 2.06740 -0.00007 -0.00028 -0.00011 -0.00039 2.06701 R73 2.06792 -0.00106 0.00165 -0.00406 -0.00242 2.06551 R74 2.06021 -0.00030 0.00007 -0.00087 -0.00080 2.05941 A1 2.19484 0.00019 -0.00117 -0.00140 -0.00289 2.19195 A2 2.16141 0.00049 0.00415 0.00258 0.00673 2.16814 A3 1.91963 -0.00072 -0.00328 0.00211 -0.00117 1.91846 A4 1.93930 -0.00025 0.00065 0.00660 0.00737 1.94667 A5 1.91726 0.00154 -0.00622 -0.00571 -0.01241 1.90485 A6 1.99163 0.00156 0.00026 -0.00080 -0.00050 1.99114 A7 1.85233 -0.00011 -0.00005 0.00205 0.00218 1.85450 A8 1.92889 0.00097 -0.00248 0.00642 0.00384 1.93273 A9 1.82598 -0.00400 0.00810 -0.00954 -0.00130 1.82468 A10 1.95126 -0.00083 -0.00230 -0.00461 -0.00727 1.94399 A11 1.84809 -0.00043 -0.00192 -0.00139 -0.00336 1.84473 A12 1.89740 0.00115 0.00548 0.00485 0.01050 1.90790 A13 1.89000 0.00057 -0.00060 -0.00556 -0.00616 1.88384 A14 1.94892 -0.00043 -0.00113 0.00357 0.00260 1.95152 A15 1.92566 -0.00004 0.00042 0.00288 0.00325 1.92892 A16 1.91609 0.00029 0.00051 -0.00402 -0.00364 1.91245 A17 1.87836 0.00001 0.00006 0.00548 0.00559 1.88394 A18 1.92910 0.00011 -0.00217 0.00147 -0.00068 1.92842 A19 1.92661 -0.00071 -0.00139 0.00199 0.00059 1.92720 A20 1.99328 0.00030 0.00145 -0.00188 -0.00035 1.99293 A21 1.81512 -0.00005 0.00148 -0.00233 -0.00088 1.81425 A22 2.10632 0.00021 -0.00105 0.00125 0.00010 2.10641 A23 2.09387 0.00011 -0.00063 0.00041 -0.00020 2.09367 A24 2.08285 -0.00034 0.00165 -0.00183 -0.00017 2.08268 A25 2.04186 -0.00110 -0.00134 -0.00800 -0.00997 2.03189 A26 2.11703 0.00410 -0.00635 -0.00573 -0.01208 2.10495 A27 1.85681 0.00090 -0.00239 0.00578 0.00339 1.86019 A28 1.88558 0.00086 -0.00123 0.00540 0.00418 1.88976 A29 2.09718 0.00007 -0.00115 -0.00582 -0.00714 2.09003 A30 2.08204 -0.00018 0.00101 0.00077 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2.49958 D100 1.45640 -0.00103 0.01923 -0.00512 0.01430 1.47070 D101 -2.74415 0.00009 0.02400 0.00431 0.02812 -2.71603 D102 -0.67474 0.00105 0.02195 0.01690 0.03884 -0.63590 D103 -1.49104 0.00124 -0.00624 -0.00232 -0.00858 -1.49961 D104 0.52202 0.00015 -0.00701 -0.00195 -0.00914 0.51288 D105 2.62979 0.00012 -0.00430 -0.01165 -0.01601 2.61378 D106 2.78235 0.00076 -0.00121 -0.00767 -0.00883 2.77352 D107 -1.48778 -0.00033 -0.00199 -0.00730 -0.00939 -1.49717 D108 0.62000 -0.00037 0.00072 -0.01700 -0.01627 0.60373 D109 0.69213 0.00076 -0.00398 -0.00828 -0.01226 0.67987 D110 2.70518 -0.00033 -0.00475 -0.00792 -0.01282 2.69236 D111 -1.47023 -0.00036 -0.00204 -0.01761 -0.01969 -1.48992 D112 -1.24630 -0.00011 0.00112 -0.00488 -0.00388 -1.25018 D113 2.84437 -0.00017 0.00028 -0.00003 0.00040 2.84477 D114 0.81161 0.00013 -0.00201 -0.00221 -0.00425 0.80736 D115 2.23497 0.00421 -0.00103 0.01188 0.01094 2.24591 D116 -2.02227 0.00455 -0.00436 0.00325 -0.00124 -2.02351 D117 0.11209 0.00220 -0.00545 0.00744 0.00202 0.11411 D118 2.99310 0.00086 0.03358 0.07256 0.10572 3.09882 D119 -0.14610 0.00063 0.04171 0.03500 0.07628 -0.06982 D120 2.83670 0.00035 0.02031 0.05679 0.07700 2.91370 D121 -0.95307 -0.00072 0.01122 0.01219 0.02233 -0.93074 D122 -0.78127 -0.00141 -0.01272 -0.02181 -0.03526 -0.81653 D123 1.32624 -0.00094 -0.01278 -0.02520 -0.03849 1.28775 D124 -2.85452 -0.00138 -0.01501 -0.03315 -0.04854 -2.90306 D125 -0.84882 0.00103 0.00416 -0.00461 0.00012 -0.84869 D126 1.73554 -0.00072 -0.00471 -0.02624 -0.03079 1.70475 D127 -2.62909 -0.00030 -0.00151 -0.02639 -0.02776 -2.65685 D128 -3.13258 -0.00227 -0.01719 -0.05243 -0.06961 3.08100 D129 1.08043 -0.00070 -0.01506 -0.03984 -0.05482 1.02561 D130 -1.01724 0.00000 -0.01681 -0.04453 -0.06126 -1.07850 D131 1.04162 -0.00165 -0.01276 -0.03618 -0.04902 0.99259 D132 -1.02856 -0.00008 -0.01063 -0.02358 -0.03424 -1.06280 D133 -3.12623 0.00062 -0.01239 -0.02828 -0.04068 3.11627 D134 -1.02994 -0.00208 -0.01530 -0.04426 -0.05962 -1.08956 D135 -3.10013 -0.00052 -0.01317 -0.03167 -0.04483 3.13823 D136 1.08539 0.00018 -0.01492 -0.03637 -0.05127 1.03412 D137 1.05524 -0.00096 0.01192 0.01569 0.02752 1.08276 D138 -1.04270 0.00082 0.02125 0.03404 0.05527 -0.98742 D139 -3.11395 0.00177 0.01469 0.02210 0.03673 -3.07723 D140 -1.42358 -0.00001 -0.02344 -0.03321 -0.05674 -1.48032 D141 1.67506 -0.00016 -0.02709 -0.09427 -0.12140 1.55366 D142 0.67004 -0.00023 -0.02826 -0.03498 -0.06328 0.60676 D143 -2.51450 -0.00038 -0.03191 -0.09603 -0.12794 -2.64245 D144 2.74361 -0.00038 -0.02364 -0.03192 -0.05548 2.68813 D145 -0.44093 -0.00053 -0.02728 -0.09297 -0.12015 -0.56108 D146 2.93630 0.00017 0.00585 0.00069 0.00654 2.94284 D147 0.86351 0.00009 0.00772 0.00207 0.00980 0.87331 D148 -1.19731 0.00029 0.00287 0.00611 0.00896 -1.18834 D149 0.91196 -0.00002 0.00294 0.00025 0.00320 0.91516 D150 -1.16082 -0.00009 0.00482 0.00163 0.00645 -1.15437 D151 3.06154 0.00011 -0.00004 0.00566 0.00562 3.06716 D152 -1.23221 0.00001 0.00226 0.00013 0.00241 -1.22980 D153 2.97819 -0.00006 0.00414 0.00151 0.00566 2.98385 D154 0.91737 0.00014 -0.00072 0.00555 0.00483 0.92220 D155 -0.98039 0.00046 -0.00703 -0.00489 -0.01186 -0.99225 D156 -3.07525 0.00015 -0.00835 -0.00525 -0.01354 -3.08879 D157 1.10050 -0.00036 -0.00721 -0.00982 -0.01701 1.08349 D158 -2.77891 -0.00008 -0.00857 -0.02145 -0.03008 -2.80898 D159 -0.66475 -0.00060 -0.01016 -0.02402 -0.03416 -0.69891 D160 1.37381 -0.00062 -0.00775 -0.02101 -0.02872 1.34509 D161 -0.96736 -0.00031 -0.00291 0.00168 -0.00118 -0.96854 D162 1.09119 -0.00014 -0.00408 0.00072 -0.00335 1.08784 D163 -3.08503 -0.00071 -0.00357 -0.00326 -0.00683 -3.09186 D164 1.11330 -0.00019 -0.00489 -0.00180 -0.00666 1.10664 D165 -3.11133 -0.00002 -0.00606 -0.00277 -0.00884 -3.12017 D166 -1.00437 -0.00060 -0.00555 -0.00675 -0.01232 -1.01668 D167 -3.14044 0.00012 -0.00217 -0.00079 -0.00292 3.13982 D168 -1.08189 0.00029 -0.00334 -0.00175 -0.00510 -1.08699 D169 1.02507 -0.00028 -0.00283 -0.00573 -0.00858 1.01650 D170 -0.80280 0.00080 0.01806 0.03169 0.04979 -0.75301 D171 1.34636 0.00041 0.01493 0.03654 0.05143 1.39780 D172 -2.88872 0.00083 0.01551 0.03755 0.05305 -2.83567 D173 -1.04950 -0.00119 0.00176 0.02301 0.02470 -1.02480 D174 1.00166 0.00104 0.00596 0.01114 0.01706 1.01873 D175 3.10313 0.00066 0.00717 0.01565 0.02277 3.12590 D176 -3.12216 -0.00122 0.00454 0.02544 0.02999 -3.09217 D177 -1.07099 0.00101 0.00875 0.01357 0.02235 -1.04865 D178 1.03047 0.00063 0.00995 0.01808 0.02805 1.05852 D179 1.08167 -0.00149 0.00277 0.01754 0.02025 1.10193 D180 3.13284 0.00073 0.00698 0.00567 0.01261 -3.13773 D181 -1.04888 0.00036 0.00818 0.01018 0.01832 -1.03056 D182 -0.75626 0.00027 -0.00135 -0.00044 -0.00183 -0.75809 D183 -2.88687 0.00015 -0.00086 0.00610 0.00528 -2.88159 D184 1.34126 -0.00030 -0.00256 -0.00419 -0.00676 1.33450 D185 -0.26120 0.00109 -0.00345 0.01193 0.00848 -0.25272 D186 2.92221 0.00109 0.00031 0.07104 0.07134 2.99356 D187 -1.13326 0.00048 0.00798 0.02558 0.03356 -1.09970 D188 1.02603 0.00060 0.00707 0.02699 0.03406 1.06010 D189 3.09306 0.00042 0.00700 0.02512 0.03213 3.12519 Item Value Threshold Converged? Maximum Force 0.012837 0.000450 NO RMS Force 0.001646 0.000300 NO Maximum Displacement 0.757962 0.001800 NO RMS Displacement 0.108280 0.001200 NO Predicted change in Energy=-3.517381D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:24:05 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.806882 0.125222 1.632344 2 6 0 -3.159491 -1.513324 0.025934 3 6 0 -4.421136 -1.101695 -0.740483 4 6 0 -4.645234 0.412894 -0.675342 5 6 0 -4.437612 0.892946 0.735240 6 1 0 -5.262527 -1.593256 -0.217623 7 1 0 -3.925673 0.890435 -1.352046 8 1 0 -4.779461 1.885138 1.015313 9 1 0 -3.024368 -2.592588 0.022234 10 8 0 -3.298276 -1.132751 1.394527 11 8 0 -1.973334 -0.854793 -0.410175 12 8 0 -4.329529 -1.561492 -2.071578 13 1 0 -5.053241 -1.134725 -2.563346 14 8 0 -5.913755 0.753503 -1.227059 15 1 0 -6.605030 0.432540 -0.623176 16 6 0 -3.426566 0.580552 3.025413 17 8 0 -4.052697 0.072713 4.076993 18 8 0 -2.542606 1.411827 3.163691 19 6 0 -5.117054 -0.897157 3.911257 20 1 0 -5.894064 -0.502564 3.252076 21 1 0 -4.714775 -1.831687 3.515565 22 1 0 -5.517397 -1.049321 4.912242 23 6 0 -0.396067 -0.074781 -1.956663 24 6 0 0.987347 -0.967632 -0.151390 25 6 0 1.015090 -2.229772 -1.019985 26 6 0 -0.432752 -2.533805 -1.507916 27 6 0 -1.311255 -1.261655 -1.630217 28 1 0 0.129860 -0.284764 -2.896928 29 1 0 1.354296 -3.060323 -0.387426 30 1 0 -0.319134 -2.932158 -2.525649 31 1 0 -2.054162 -1.384590 -2.418924 32 1 0 0.279925 -1.163237 0.666458 33 8 0 0.548239 0.167603 -0.915753 34 8 0 2.172036 -0.605792 0.493192 35 8 0 1.843958 -2.084904 -2.160702 36 1 0 2.756016 -2.287847 -1.875282 37 8 0 -1.100607 -3.454532 -0.661197 38 1 0 -0.707703 -4.331637 -0.792113 39 6 0 -1.242381 1.173827 -2.205063 40 8 0 -1.052813 2.163043 -1.305595 41 8 0 -2.030183 1.239008 -3.118314 42 6 0 -1.801617 3.379536 -1.548999 43 1 0 -1.716560 3.675896 -2.595507 44 1 0 -2.856724 3.230853 -1.305664 45 1 0 -1.350955 4.128982 -0.897543 46 6 0 3.818033 1.162907 0.257789 47 6 0 5.182176 0.125541 1.908943 48 6 0 4.838376 -1.272672 1.375474 49 6 0 4.448295 -1.190054 -0.105538 50 6 0 3.299567 -0.194077 -0.291543 51 1 0 4.715215 1.432989 -0.310205 52 1 0 3.984557 -1.663438 1.934148 53 1 0 5.312167 -0.817379 -0.679419 54 1 0 3.021136 -0.112718 -1.344866 55 1 0 5.266919 0.122025 2.999682 56 8 0 4.144299 1.051413 1.633886 57 8 0 6.409277 0.483279 1.301695 58 1 0 6.819313 1.197762 1.813999 59 8 0 5.900327 -2.195880 1.551472 60 1 0 6.717500 -1.725582 1.304442 61 8 0 4.065996 -2.469565 -0.588122 62 1 0 4.715764 -3.105583 -0.236760 63 6 0 2.756727 2.259495 0.126097 64 8 0 2.659517 2.919938 -1.035334 65 8 0 1.936782 2.468343 0.998499 66 6 0 3.670776 2.880749 -2.062983 67 1 0 4.608779 3.309110 -1.698172 68 1 0 3.833741 1.867204 -2.438294 69 1 0 3.280200 3.501104 -2.869370 70 19 0 -0.497104 1.612112 1.227094 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1404314 0.0569013 0.0560991 Leave Link 202 at Thu Oct 23 02:24:05 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5986.5230924782 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= 70 NActive= 70 NUniq= 70 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 02:24:05 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= 668 RedAO= T EigKep= 1.03D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 647 649 649 649 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:24:07 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:24:07 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.001783 0.003437 0.000776 Rot= 0.999999 0.000156 -0.001399 -0.000045 Ang= 0.16 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= -2771.81892501631 Leave Link 401 at Thu Oct 23 02:24:19 2014, MaxMem= 1048576000 cpu: 96.5 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 860000000 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= -2771.96619489584 DIIS: error= 3.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.96619489584 IErMin= 1 ErrMin= 3.67D-03 ErrMax= 3.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-02 BMatP= 2.00D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.924 Goal= None Shift= 0.000 GapD= 0.924 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.62D-04 MaxDP=2.54D-02 OVMax= 2.75D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.62D-04 CP: 1.00D+00 E= -2772.00199345833 Delta-E= -0.035798562491 Rises=F Damp=F DIIS: error= 4.73D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00199345833 IErMin= 2 ErrMin= 4.73D-04 ErrMax= 4.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-04 BMatP= 2.00D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.73D-03 Coeff-Com: -0.355D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.354D-01 0.104D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=8.67D-05 MaxDP=6.48D-03 DE=-3.58D-02 OVMax= 1.10D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 8.50D-05 CP: 9.99D-01 1.05D+00 E= -2772.00143237196 Delta-E= 0.000561086365 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00199345833 IErMin= 2 ErrMin= 4.73D-04 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 6.01D-04 IDIUse=3 WtCom= 2.30D-01 WtEn= 7.70D-01 Coeff-Com: -0.476D-01 0.675D+00 0.373D+00 Coeff-En: 0.000D+00 0.658D+00 0.342D+00 Coeff: -0.110D-01 0.662D+00 0.349D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=5.37D-05 MaxDP=5.06D-03 DE= 5.61D-04 OVMax= 1.03D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.10D-05 CP: 9.99D-01 1.07D+00 4.25D-01 E= -2772.00264424399 Delta-E= -0.001211872031 Rises=F Damp=F DIIS: error= 2.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00264424399 IErMin= 4 ErrMin= 2.13D-04 ErrMax= 2.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-05 BMatP= 6.01D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03 Coeff-Com: -0.199D-01 0.227D+00 0.175D+00 0.617D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.199D-01 0.227D+00 0.175D+00 0.618D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=1.37D-03 DE=-1.21D-03 OVMax= 2.04D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.23D-06 CP: 9.99D-01 1.07D+00 4.50D-01 6.78D-01 E= -2772.00266589151 Delta-E= -0.000021647513 Rises=F Damp=F DIIS: error= 9.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00266589151 IErMin= 5 ErrMin= 9.99D-05 ErrMax= 9.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 3.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-02 0.652D-01 0.686D-01 0.407D+00 0.466D+00 Coeff: -0.693D-02 0.652D-01 0.686D-01 0.407D+00 0.466D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=4.95D-06 MaxDP=5.81D-04 DE=-2.16D-05 OVMax= 6.95D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.67D-06 CP: 9.99D-01 1.07D+00 4.54D-01 7.82D-01 6.19D-01 E= -2772.00267601945 Delta-E= -0.000010127944 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00267601945 IErMin= 6 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-07 BMatP= 1.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.926D-03 0.355D-02 0.120D-01 0.115D+00 0.202D+00 0.669D+00 Coeff: -0.926D-03 0.355D-02 0.120D-01 0.115D+00 0.202D+00 0.669D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=8.58D-05 DE=-1.01D-05 OVMax= 1.91D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.65D-07 CP: 9.99D-01 1.07D+00 4.57D-01 7.97D-01 6.48D-01 CP: 7.51D-01 E= -2772.00267627930 Delta-E= -0.000000259844 Rises=F Damp=F DIIS: error= 5.64D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00267627930 IErMin= 7 ErrMin= 5.64D-06 ErrMax= 5.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-08 BMatP= 4.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-03-0.513D-02-0.109D-03 0.252D-01 0.706D-01 0.391D+00 Coeff-Com: 0.518D+00 Coeff: 0.179D-03-0.513D-02-0.109D-03 0.252D-01 0.706D-01 0.391D+00 Coeff: 0.518D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=5.56D-07 MaxDP=6.53D-05 DE=-2.60D-07 OVMax= 1.43D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.47D-07 CP: 9.99D-01 1.07D+00 4.58D-01 7.97D-01 6.59D-01 CP: 8.04D-01 5.47D-01 E= -2772.00267635416 Delta-E= -0.000000074864 Rises=F Damp=F DIIS: error= 2.58D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00267635416 IErMin= 8 ErrMin= 2.58D-06 ErrMax= 2.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 9.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-03-0.365D-02-0.156D-02 0.125D-02 0.177D-01 0.154D+00 Coeff-Com: 0.315D+00 0.517D+00 Coeff: 0.222D-03-0.365D-02-0.156D-02 0.125D-02 0.177D-01 0.154D+00 Coeff: 0.315D+00 0.517D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=2.04D-05 DE=-7.49D-08 OVMax= 4.90D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 9.99D-01 1.07D+00 4.58D-01 7.97D-01 6.62D-01 CP: 8.13D-01 6.37D-01 6.56D-01 E= -2772.00267636455 Delta-E= -0.000000010386 Rises=F Damp=F DIIS: error= 6.27D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00267636455 IErMin= 9 ErrMin= 6.27D-07 ErrMax= 6.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.933D-04-0.127D-02-0.807D-03-0.259D-02 0.211D-04 0.320D-01 Coeff-Com: 0.105D+00 0.286D+00 0.582D+00 Coeff: 0.933D-04-0.127D-02-0.807D-03-0.259D-02 0.211D-04 0.320D-01 Coeff: 0.105D+00 0.286D+00 0.582D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=5.97D-08 MaxDP=3.77D-06 DE=-1.04D-08 OVMax= 8.12D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.38D-08 CP: 9.99D-01 1.07D+00 4.58D-01 7.98D-01 6.61D-01 CP: 8.17D-01 6.47D-01 7.12D-01 7.43D-01 E= -2772.00267636575 Delta-E= -0.000000001204 Rises=F Damp=F DIIS: error= 2.51D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00267636575 IErMin=10 ErrMin= 2.51D-07 ErrMax= 2.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-04-0.205D-03-0.218D-03-0.145D-02-0.208D-02-0.181D-02 Coeff-Com: 0.167D-01 0.864D-01 0.306D+00 0.597D+00 Coeff: 0.218D-04-0.205D-03-0.218D-03-0.145D-02-0.208D-02-0.181D-02 Coeff: 0.167D-01 0.864D-01 0.306D+00 0.597D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=2.44D-06 DE=-1.20D-09 OVMax= 3.78D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 9.99D-01 1.07D+00 4.58D-01 7.98D-01 6.61D-01 CP: 8.18D-01 6.50D-01 7.28D-01 7.96D-01 7.73D-01 E= -2772.00267636546 Delta-E= 0.000000000295 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2772.00267636575 IErMin=11 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-11 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-06 0.702D-04-0.152D-04-0.558D-03-0.138D-02-0.628D-02 Coeff-Com: -0.561D-02 0.115D-01 0.111D+00 0.397D+00 0.494D+00 Coeff: -0.404D-06 0.702D-04-0.152D-04-0.558D-03-0.138D-02-0.628D-02 Coeff: -0.561D-02 0.115D-01 0.111D+00 0.397D+00 0.494D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=9.38D-09 MaxDP=1.19D-06 DE= 2.95D-10 OVMax= 1.77D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.86D-09 CP: 9.99D-01 1.07D+00 4.58D-01 7.98D-01 6.62D-01 CP: 8.18D-01 6.51D-01 7.33D-01 8.14D-01 8.31D-01 CP: 6.21D-01 E= -2772.00267636550 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 6.50D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -2772.00267636575 IErMin=12 ErrMin= 6.50D-08 ErrMax= 6.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-12 BMatP= 4.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-05 0.642D-04 0.147D-04-0.164D-03-0.576D-03-0.351D-02 Coeff-Com: -0.525D-02-0.353D-02 0.298D-01 0.166D+00 0.291D+00 0.526D+00 Coeff: -0.268D-05 0.642D-04 0.147D-04-0.164D-03-0.576D-03-0.351D-02 Coeff: -0.525D-02-0.353D-02 0.298D-01 0.166D+00 0.291D+00 0.526D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=3.22D-09 MaxDP=2.77D-07 DE=-4.00D-11 OVMax= 5.99D-07 SCF Done: E(RB3LYP) = -2772.00267637 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0072 KE= 2.752234549587D+03 PE=-1.845383234173D+04 EE= 6.943072023303D+03 Leave Link 502 at Thu Oct 23 02:27:45 2014, MaxMem= 1048576000 cpu: 1645.2 (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 02:27:46 2014, MaxMem= 1048576000 cpu: 3.6 (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 02:27:46 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 02:28:40 2014, MaxMem= 1048576000 cpu: 432.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.04191219D-01 2.62742848D-01 3.32691339D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002501303 -0.001285320 0.001462088 2 6 -0.000627476 0.000496271 -0.001666696 3 6 -0.000582891 0.000085104 -0.000978169 4 6 0.000993374 -0.000551429 -0.000762379 5 6 -0.000620033 -0.000203544 0.000739902 6 1 0.000035805 0.000209542 0.000141898 7 1 -0.001194071 -0.000205728 0.000382609 8 1 0.000287760 0.000161003 -0.000220244 9 1 0.000763456 -0.000194950 -0.000157917 10 8 -0.000734011 -0.000680582 -0.000199953 11 8 0.002061843 -0.001286421 0.000917767 12 8 0.000273035 -0.000729718 0.000756528 13 1 0.000344418 0.000357567 -0.000079645 14 8 -0.000196716 0.000106305 0.000018288 15 1 0.000008916 0.000148135 0.000087410 16 6 -0.000638247 0.004445855 -0.004338684 17 8 0.000115515 -0.001201200 0.001715076 18 8 0.000310838 -0.002557160 -0.000176080 19 6 0.001462963 0.000922215 -0.000079218 20 1 -0.000008553 0.000008234 -0.000015380 21 1 -0.000204531 -0.000057727 0.000065743 22 1 0.000068838 0.000053580 0.000068202 23 6 0.000950215 0.001617901 -0.003181957 24 6 -0.001502725 -0.003318536 -0.002848928 25 6 -0.000807483 -0.000389726 -0.000674491 26 6 0.001832655 -0.000053496 -0.000599678 27 6 -0.002020128 0.000971422 0.001348083 28 1 0.000449762 -0.001016573 0.000431335 29 1 -0.000343457 0.000016482 -0.000118461 30 1 -0.000361465 -0.000168033 0.000119874 31 1 -0.000195898 -0.000175720 -0.000129178 32 1 0.000976092 0.001021449 0.000619935 33 8 -0.000007716 0.000720351 0.004253825 34 8 0.000490967 0.001491922 -0.000680174 35 8 -0.002129480 0.001391879 -0.000453715 36 1 0.000553900 -0.003481265 0.000446403 37 8 -0.000495932 0.000871035 0.000823464 38 1 -0.000102497 0.000033603 -0.000096445 39 6 -0.002875829 -0.001868818 -0.000733694 40 8 -0.000028828 0.001850236 -0.002265435 41 8 0.001038657 0.000213256 -0.001204479 42 6 -0.000276558 0.001219696 -0.001562346 43 1 0.000611444 -0.000198503 0.000224482 44 1 0.000164722 -0.000270610 0.000356939 45 1 -0.000588541 0.000409846 -0.000213543 46 6 0.000563471 0.002273460 -0.000807906 47 6 0.000552663 -0.000988244 0.000047510 48 6 0.000212869 -0.000591801 -0.000429179 49 6 0.001382880 0.001283261 0.000598624 50 6 -0.000919405 0.000375666 0.000670643 51 1 0.000229609 0.000137200 0.000063131 52 1 0.000229216 0.000072093 0.000233234 53 1 -0.000471167 -0.000676721 0.000049333 54 1 -0.000151246 0.001083933 0.000184270 55 1 -0.000168984 -0.000118701 -0.000199222 56 8 0.000527060 0.001185551 0.001372571 57 8 -0.000179848 -0.000414088 0.000501818 58 1 -0.000012434 0.000645468 -0.000068807 59 8 -0.000411443 0.000602771 -0.000510464 60 1 -0.000078019 -0.000056282 0.000363125 61 8 0.000319724 0.000126529 -0.000186732 62 1 -0.000023439 0.000010552 -0.000184209 63 6 -0.003269675 -0.007188079 0.001343690 64 8 -0.000193965 0.002507926 -0.000032761 65 8 0.003350675 0.002327312 -0.002425231 66 6 0.000093869 -0.000019735 0.000994422 67 1 0.000126733 -0.000201076 -0.000088967 68 1 -0.000336956 -0.000315284 0.000061499 69 1 -0.000183529 0.000166542 0.000341423 70 19 -0.000942072 -0.001156082 0.006565221 ------------------------------------------------------------------- Cartesian Forces: Max 0.007188079 RMS 0.001319660 Leave Link 716 at Thu Oct 23 02:28:40 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 0.014093581 RMS 0.001642947 Search for a local minimum. Step number 13 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16429D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.49D-03 DEPred=-3.52D-03 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 5.70D-01 DXNew= 5.0454D-01 1.7096D+00 Trust test= 7.09D-01 RLast= 5.70D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 -1 0 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00397 0.00511 0.00516 0.00537 Eigenvalues --- 0.00560 0.00636 0.00736 0.00780 0.00825 Eigenvalues --- 0.01003 0.01114 0.01225 0.01264 0.01385 Eigenvalues --- 0.01444 0.01519 0.01539 0.01544 0.01548 Eigenvalues --- 0.01577 0.01589 0.01592 0.01615 0.01620 Eigenvalues --- 0.01633 0.01696 0.01791 0.01913 0.02075 Eigenvalues --- 0.02253 0.02337 0.02366 0.02648 0.02897 Eigenvalues --- 0.03072 0.03195 0.03327 0.03434 0.03975 Eigenvalues --- 0.04104 0.04454 0.04565 0.04672 0.04723 Eigenvalues --- 0.04852 0.04903 0.04966 0.04982 0.05048 Eigenvalues --- 0.05081 0.05138 0.05315 0.05347 0.05465 Eigenvalues --- 0.05617 0.05732 0.05909 0.06019 0.06284 Eigenvalues --- 0.06477 0.06617 0.06662 0.06805 0.06863 Eigenvalues --- 0.07047 0.07164 0.07237 0.07469 0.07622 Eigenvalues --- 0.07697 0.08346 0.08569 0.08816 0.09205 Eigenvalues --- 0.09353 0.09787 0.09985 0.10088 0.10304 Eigenvalues --- 0.10600 0.10821 0.10865 0.11398 0.11715 Eigenvalues --- 0.12035 0.13440 0.13890 0.14689 0.14920 Eigenvalues --- 0.15239 0.15478 0.15577 0.15986 0.15994 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16016 0.16117 Eigenvalues --- 0.16161 0.16362 0.16473 0.17428 0.17473 Eigenvalues --- 0.17934 0.18405 0.18990 0.19271 0.19585 Eigenvalues --- 0.19721 0.20139 0.20412 0.20756 0.21510 Eigenvalues --- 0.22647 0.23496 0.23622 0.24619 0.24627 Eigenvalues --- 0.24827 0.24983 0.25018 0.25040 0.25188 Eigenvalues --- 0.25353 0.25584 0.26158 0.26252 0.26690 Eigenvalues --- 0.26740 0.26757 0.26937 0.27727 0.27897 Eigenvalues --- 0.29350 0.29623 0.31307 0.31323 0.31501 Eigenvalues --- 0.31525 0.31528 0.31563 0.31569 0.31621 Eigenvalues --- 0.31772 0.31791 0.31924 0.31995 0.32085 Eigenvalues --- 0.32113 0.32556 0.33524 0.33846 0.33975 Eigenvalues --- 0.34032 0.34125 0.34185 0.34205 0.34231 Eigenvalues --- 0.34406 0.34414 0.36399 0.39326 0.39938 Eigenvalues --- 0.40231 0.40881 0.41292 0.42097 0.42278 Eigenvalues --- 0.42565 0.43404 0.43601 0.43859 0.44102 Eigenvalues --- 0.44347 0.44547 0.44661 0.44838 0.45249 Eigenvalues --- 0.45533 0.45770 0.47442 0.51777 0.54339 Eigenvalues --- 0.55207 0.55873 0.56765 0.57620 0.57740 Eigenvalues --- 0.57818 0.58038 0.58175 0.86364 0.97723 Eigenvalues --- 0.99420 1.01060 1.30982 2.70108 RFO step: Lambda=-5.03446476D-03 EMin= 3.04254569D-03 Quartic linear search produced a step of -0.11898. Iteration 1 RMS(Cart)= 0.11144071 RMS(Int)= 0.00281945 Iteration 2 RMS(Cart)= 0.00607618 RMS(Int)= 0.00020231 Iteration 3 RMS(Cart)= 0.00002057 RMS(Int)= 0.00020195 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020195 ITry= 1 IFail=0 DXMaxC= 6.66D-01 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 2.52970 0.00016 0.00018 0.00003 0.00022 2.52992 R2 2.60325 -0.00077 -0.00026 0.00138 0.00109 2.60435 R3 2.86130 -0.00177 0.00073 -0.00472 -0.00398 2.85732 R4 2.89602 -0.00029 0.00032 -0.00120 -0.00088 2.89514 R5 2.05545 0.00029 0.00072 -0.00271 -0.00200 2.05345 R6 2.69718 -0.00121 0.00018 -0.00175 -0.00160 2.69558 R7 2.69299 -0.00264 -0.00026 0.00095 0.00068 2.69367 R8 2.89594 -0.00062 0.00048 -0.00203 -0.00154 2.89440 R9 2.08980 -0.00005 0.00033 -0.00121 -0.00088 2.08892 R10 2.66687 -0.00048 0.00010 -0.00193 -0.00182 2.66505 R11 2.84295 0.00009 -0.00020 0.00362 0.00345 2.84640 R12 2.07332 -0.00111 0.00054 -0.00444 -0.00390 2.06941 R13 2.69215 0.00019 -0.00021 0.00012 -0.00009 2.69206 R14 2.05255 0.00000 0.00030 -0.00080 -0.00050 2.05204 R15 2.73351 -0.00453 -0.00044 -0.00040 -0.00085 2.73266 R16 1.83967 -0.00006 -0.00046 0.00094 0.00048 1.84015 R17 1.83756 0.00000 -0.00040 0.00069 0.00028 1.83784 R18 2.50398 0.00082 0.00003 0.00099 0.00102 2.50501 R19 2.30789 -0.00154 0.00018 -0.00375 -0.00358 2.30431 R20 2.73911 -0.00159 -0.00032 -0.00307 -0.00339 2.73572 R21 2.06488 0.00002 -0.00003 0.00020 0.00018 2.06506 R22 2.06296 -0.00005 -0.00004 0.00022 0.00018 2.06314 R23 2.05746 0.00003 0.00009 -0.00026 -0.00017 2.05728 R24 2.89862 -0.00045 0.00116 -0.00394 -0.00282 2.89581 R25 2.07422 0.00004 0.00038 -0.00069 -0.00031 2.07391 R26 2.69507 0.00189 0.00012 -0.00108 -0.00109 2.69398 R27 2.88886 0.00158 0.00039 -0.00313 -0.00275 2.88611 R28 2.89580 0.00291 0.00087 0.00399 0.00492 2.90072 R29 2.07662 -0.00035 0.00019 -0.00058 -0.00039 2.07623 R30 2.71610 0.00013 -0.00093 0.00457 0.00356 2.71966 R31 2.63879 0.00295 -0.00074 0.00844 0.00770 2.64650 R32 2.94383 -0.00195 0.00003 -0.00400 -0.00386 2.93997 R33 2.07441 -0.00019 0.00033 -0.00085 -0.00052 2.07388 R34 2.67865 -0.00113 -0.00018 -0.00244 -0.00262 2.67603 R35 2.93065 -0.00156 0.00062 -0.00591 -0.00523 2.92542 R36 2.07644 -0.00009 0.00064 -0.00278 -0.00214 2.07431 R37 2.67962 0.00013 0.00015 -0.00146 -0.00131 2.67830 R38 2.06065 0.00025 0.00075 -0.00197 -0.00123 2.05943 R39 2.71006 0.00055 -0.00033 0.00228 0.00196 2.71201 R40 1.84624 0.00137 -0.00093 0.00652 0.00559 1.85183 R41 1.83296 -0.00006 -0.00037 0.00048 0.00011 1.83307 R42 2.55185 0.00097 0.00051 0.00295 0.00360 2.55544 R43 2.28251 0.00024 -0.00002 0.00040 0.00039 2.28290 R44 6.68846 0.00314 -0.00830 0.06890 0.06044 6.74890 R45 2.73835 0.00041 -0.00041 0.00354 0.00327 2.74162 R46 5.00933 0.00222 -0.01518 0.13019 0.11534 5.12467 R47 2.06166 -0.00022 0.00020 -0.00141 -0.00122 2.06044 R48 2.06540 -0.00004 0.00010 -0.00048 -0.00037 2.06503 R49 2.06072 -0.00009 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0.03733 1.03876 D82 3.03197 -0.00008 -0.00071 0.00709 0.00655 3.03852 D83 0.98079 0.00066 -0.00051 0.01714 0.01662 0.99741 D84 -1.16092 -0.00045 -0.00293 0.02154 0.01862 -1.14230 D85 0.56332 -0.00286 0.00831 -0.08948 -0.08107 0.48224 D86 -1.48913 -0.00144 0.00925 -0.09220 -0.08270 -1.57182 D87 2.82173 0.00191 0.01069 -0.06970 -0.05890 2.76283 D88 1.15537 0.00488 0.00610 0.04834 0.05434 1.20971 D89 -3.07171 0.00365 0.00698 0.04219 0.04914 -3.02256 D90 -1.03590 0.00148 0.00659 0.02603 0.03274 -1.00315 D91 0.49497 0.00178 -0.00203 0.01601 0.01391 0.50889 D92 2.51630 0.00180 -0.00210 0.02268 0.02044 2.53674 D93 -1.64669 0.00233 -0.00203 0.02571 0.02358 -1.62311 D94 2.53417 0.00036 -0.00167 0.00849 0.00687 2.54103 D95 -1.72769 0.00038 -0.00175 0.01516 0.01339 -1.71430 D96 0.39251 0.00090 -0.00167 0.01819 0.01653 0.40904 D97 -1.64195 -0.00111 -0.00271 0.00505 0.00239 -1.63956 D98 0.37938 -0.00110 -0.00278 0.01173 0.00892 0.38830 D99 2.49958 -0.00057 -0.00270 0.01475 0.01205 2.51164 D100 1.47070 0.00263 -0.00170 0.07218 0.07050 1.54120 D101 -2.71603 0.00183 -0.00335 0.08597 0.08258 -2.63344 D102 -0.63590 0.00115 -0.00462 0.07830 0.07370 -0.56220 D103 -1.49961 0.00295 0.00102 -0.01247 -0.01160 -1.51121 D104 0.51288 -0.00187 0.00109 -0.00722 -0.00639 0.50649 D105 2.61378 0.00054 0.00190 -0.00849 -0.00676 2.60703 D106 2.77352 0.00243 0.00105 -0.01943 -0.01837 2.75515 D107 -1.49717 -0.00239 0.00112 -0.01418 -0.01316 -1.51033 D108 0.60373 0.00002 0.00194 -0.01545 -0.01352 0.59021 D109 0.67987 0.00252 0.00146 -0.02283 -0.02138 0.65848 D110 2.69236 -0.00229 0.00153 -0.01757 -0.01618 2.67619 D111 -1.48992 0.00012 0.00234 -0.01884 -0.01654 -1.50646 D112 -1.25018 -0.00033 0.00046 -0.00872 -0.00835 -1.25853 D113 2.84477 -0.00022 -0.00005 0.00046 0.00052 2.84529 D114 0.80736 0.00032 0.00051 -0.00430 -0.00382 0.80354 D115 2.24591 0.00178 -0.00130 0.02668 0.02544 2.27135 D116 -2.02351 0.00099 0.00015 0.01641 0.01650 -2.00700 D117 0.11411 0.00200 -0.00024 0.03738 0.03714 0.15125 D118 3.09882 -0.00186 -0.01258 0.01720 0.00457 3.10339 D119 -0.06982 -0.00023 -0.00908 0.06566 0.05644 -0.01338 D120 2.91370 -0.00132 -0.00916 -0.00103 -0.01004 2.90366 D121 -0.93074 -0.00075 -0.00266 0.00344 0.00084 -0.92990 D122 -0.81653 -0.00149 0.00420 -0.03971 -0.03539 -0.85192 D123 1.28775 -0.00094 0.00458 -0.04178 -0.03717 1.25058 D124 -2.90306 -0.00087 0.00578 -0.05141 -0.04557 -2.94863 D125 -0.84869 0.00080 -0.00001 -0.00203 -0.00212 -0.85081 D126 1.70475 0.00002 0.00366 -0.03279 -0.02913 1.67562 D127 -2.65685 0.00008 0.00330 -0.03200 -0.02878 -2.68563 D128 3.08100 0.00068 0.00828 -0.02536 -0.01708 3.06392 D129 1.02561 -0.00018 0.00652 -0.02895 -0.02244 1.00317 D130 -1.07850 0.00006 0.00729 -0.03311 -0.02583 -1.10433 D131 0.99259 0.00059 0.00583 -0.01485 -0.00900 0.98360 D132 -1.06280 -0.00026 0.00407 -0.01843 -0.01435 -1.07715 D133 3.11627 -0.00002 0.00484 -0.02260 -0.01774 3.09853 D134 -1.08956 0.00101 0.00709 -0.01618 -0.00908 -1.09864 D135 3.13823 0.00015 0.00533 -0.01977 -0.01443 3.12380 D136 1.03412 0.00039 0.00610 -0.02393 -0.01782 1.01630 D137 1.08276 0.00027 -0.00327 0.01560 0.01233 1.09509 D138 -0.98742 0.00020 -0.00658 0.03292 0.02635 -0.96107 D139 -3.07723 0.00040 -0.00437 0.01486 0.01051 -3.06672 D140 -1.48032 -0.00100 0.00675 -0.07102 -0.06446 -1.54478 D141 1.55366 0.00154 0.01444 0.03166 0.04629 1.59995 D142 0.60676 -0.00086 0.00753 -0.07819 -0.07087 0.53590 D143 -2.64245 0.00167 0.01522 0.02449 0.03988 -2.60256 D144 2.68813 -0.00125 0.00660 -0.07073 -0.06430 2.62383 D145 -0.56108 0.00128 0.01430 0.03195 0.04645 -0.51463 D146 2.94284 -0.00005 -0.00078 0.00116 0.00038 2.94323 D147 0.87331 -0.00014 -0.00117 0.00169 0.00053 0.87384 D148 -1.18834 -0.00001 -0.00107 0.00202 0.00096 -1.18738 D149 0.91516 -0.00022 -0.00038 0.00063 0.00025 0.91542 D150 -1.15437 -0.00032 -0.00077 0.00116 0.00040 -1.15397 D151 3.06716 -0.00019 -0.00067 0.00150 0.00083 3.06799 D152 -1.22980 0.00003 -0.00029 -0.00059 -0.00087 -1.23067 D153 2.98385 -0.00006 -0.00067 -0.00005 -0.00072 2.98313 D154 0.92220 0.00006 -0.00057 0.00028 -0.00029 0.92190 D155 -0.99225 0.00051 0.00141 -0.00269 -0.00126 -0.99351 D156 -3.08879 0.00032 0.00161 -0.00239 -0.00077 -3.08956 D157 1.08349 0.00062 0.00202 -0.00171 0.00033 1.08382 D158 -2.80898 -0.00028 0.00358 -0.03159 -0.02801 -2.83699 D159 -0.69891 -0.00012 0.00406 -0.03330 -0.02923 -0.72815 D160 1.34509 -0.00043 0.00342 -0.03321 -0.02980 1.31530 D161 -0.96854 -0.00035 0.00014 -0.00166 -0.00151 -0.97005 D162 1.08784 0.00007 0.00040 -0.00183 -0.00143 1.08640 D163 -3.09186 -0.00022 0.00081 -0.01439 -0.01356 -3.10542 D164 1.10664 -0.00024 0.00079 -0.00519 -0.00439 1.10224 D165 -3.12017 0.00017 0.00105 -0.00537 -0.00432 -3.12449 D166 -1.01668 -0.00012 0.00147 -0.01792 -0.01645 -1.03313 D167 3.13982 -0.00021 0.00035 -0.00183 -0.00148 3.13834 D168 -1.08699 0.00020 0.00061 -0.00201 -0.00140 -1.08839 D169 1.01650 -0.00009 0.00102 -0.01456 -0.01353 1.00297 D170 -0.75301 0.00011 -0.00592 0.04290 0.03698 -0.71604 D171 1.39780 0.00022 -0.00612 0.04349 0.03737 1.43516 D172 -2.83567 0.00023 -0.00631 0.04643 0.04012 -2.79555 D173 -1.02480 0.00049 -0.00294 0.02111 0.01821 -1.00658 D174 1.01873 0.00017 -0.00203 0.00899 0.00694 1.02566 D175 3.12590 -0.00010 -0.00271 0.00473 0.00197 3.12787 D176 -3.09217 0.00013 -0.00357 0.02334 0.01985 -3.07233 D177 -1.04865 -0.00019 -0.00266 0.01123 0.00857 -1.04008 D178 1.05852 -0.00046 -0.00334 0.00697 0.00360 1.06212 D179 1.10193 0.00057 -0.00241 0.01958 0.01722 1.11915 D180 -3.13773 0.00025 -0.00150 0.00746 0.00594 -3.13179 D181 -1.03056 -0.00002 -0.00218 0.00321 0.00098 -1.02959 D182 -0.75809 0.00012 0.00022 0.00188 0.00205 -0.75604 D183 -2.88159 -0.00032 -0.00063 0.00072 0.00010 -2.88149 D184 1.33450 -0.00004 0.00080 -0.00824 -0.00740 1.32710 D185 -0.25272 0.00193 -0.00101 0.09662 0.09501 -0.15771 D186 2.99356 -0.00077 -0.00849 -0.00479 -0.01268 2.98088 D187 -1.09970 0.00035 -0.00399 0.03836 0.03437 -1.06533 D188 1.06010 0.00046 -0.00405 0.04015 0.03609 1.09618 D189 3.12519 0.00023 -0.00382 0.03681 0.03300 -3.12500 Item Value Threshold Converged? Maximum Force 0.014094 0.000450 NO RMS Force 0.001643 0.000300 NO Maximum Displacement 0.665990 0.001800 NO RMS Displacement 0.115660 0.001200 NO Predicted change in Energy=-3.273177D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:28:40 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.803198 0.135481 1.642423 2 6 0 -3.163306 -1.505166 0.046233 3 6 0 -4.441408 -1.128147 -0.709718 4 6 0 -4.689446 0.382359 -0.656846 5 6 0 -4.456943 0.883046 0.744600 6 1 0 -5.265558 -1.620523 -0.161751 7 1 0 -3.999474 0.867070 -1.355563 8 1 0 -4.786658 1.883053 1.010010 9 1 0 -2.997987 -2.579154 0.043676 10 8 0 -3.305172 -1.129248 1.414912 11 8 0 -1.991600 -0.825114 -0.397035 12 8 0 -4.363085 -1.608219 -2.033460 13 1 0 -5.089751 -1.188252 -2.527223 14 8 0 -5.976862 0.696087 -1.179867 15 1 0 -6.648791 0.378778 -0.552435 16 6 0 -3.402950 0.613849 3.019811 17 8 0 -3.972349 0.085997 4.094219 18 8 0 -2.521972 1.448091 3.141570 19 6 0 -5.020417 -0.903860 3.961866 20 1 0 -5.831557 -0.521007 3.337652 21 1 0 -4.616510 -1.827834 3.543429 22 1 0 -5.375813 -1.070620 4.977289 23 6 0 -0.397806 -0.117062 -1.981133 24 6 0 0.967328 -0.979033 -0.153827 25 6 0 0.954691 -2.260321 -0.999019 26 6 0 -0.502424 -2.548104 -1.462047 27 6 0 -1.349448 -1.261611 -1.616955 28 1 0 0.156845 -0.400136 -2.884827 29 1 0 1.276156 -3.084257 -0.349257 30 1 0 -0.412771 -2.988752 -2.463388 31 1 0 -2.100119 -1.384649 -2.397354 32 1 0 0.285992 -1.150718 0.690822 33 8 0 0.509831 0.153115 -0.915527 34 8 0 2.167677 -0.611942 0.467230 35 8 0 1.778585 -2.167508 -2.147018 36 1 0 2.673185 -2.456552 -1.870551 37 8 0 -1.180247 -3.415136 -0.568995 38 1 0 -0.814431 -4.307814 -0.670209 39 6 0 -1.189133 1.140517 -2.334445 40 8 0 -1.001473 2.174156 -1.482950 41 8 0 -1.897611 1.197900 -3.311259 42 6 0 -1.708655 3.391089 -1.834803 43 1 0 -1.547559 3.641213 -2.883767 44 1 0 -2.778591 3.256390 -1.658091 45 1 0 -1.301428 4.163722 -1.182483 46 6 0 3.799231 1.165000 0.327618 47 6 0 5.167916 0.050095 1.917941 48 6 0 4.848040 -1.316624 1.296039 49 6 0 4.460390 -1.147034 -0.178251 50 6 0 3.290977 -0.157748 -0.301875 51 1 0 4.702534 1.456415 -0.218537 52 1 0 3.999705 -1.752231 1.827317 53 1 0 5.318251 -0.724533 -0.722214 54 1 0 3.004445 -0.008654 -1.343451 55 1 0 5.250060 -0.022046 3.005666 56 8 0 4.116824 0.975731 1.699354 57 8 0 6.391325 0.465201 1.340179 58 1 0 6.775068 1.170453 1.885728 59 8 0 5.922971 -2.230777 1.417921 60 1 0 6.737770 -1.727051 1.238290 61 8 0 4.118854 -2.407467 -0.737895 62 1 0 4.785087 -3.045256 -0.422289 63 6 0 2.734279 2.259444 0.250194 64 8 0 2.677917 3.042426 -0.836047 65 8 0 1.933402 2.451863 1.140617 66 6 0 3.685532 3.039996 -1.866589 67 1 0 4.658547 3.331257 -1.460945 68 1 0 3.752095 2.069708 -2.365231 69 1 0 3.352847 3.789248 -2.584197 70 19 0 -0.630372 1.662163 1.154153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1381040 0.0567748 0.0559572 Leave Link 202 at Thu Oct 23 02:28:40 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5968.9498475988 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= 70 NActive= 70 NUniq= 70 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 02:28:40 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= 668 RedAO= T EigKep= 1.01D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 643 644 645 645 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:28:42 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:28:42 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= -0.014365 0.001546 -0.008077 Rot= 1.000000 0.000115 0.000232 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= -2771.82040332343 Leave Link 401 at Thu Oct 23 02:28:54 2014, MaxMem= 1048576000 cpu: 95.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 860000000 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= -2771.96079444066 DIIS: error= 3.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.96079444066 IErMin= 1 ErrMin= 3.53D-03 ErrMax= 3.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-02 BMatP= 2.27D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.925 Goal= None Shift= 0.000 GapD= 0.925 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.15D-04 MaxDP=2.55D-02 OVMax= 2.59D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.14D-04 CP: 9.99D-01 E= -2772.00276995089 Delta-E= -0.041975510232 Rises=F Damp=F DIIS: error= 4.80D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00276995089 IErMin= 2 ErrMin= 4.80D-04 ErrMax= 4.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-04 BMatP= 2.27D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.80D-03 Coeff-Com: -0.302D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.300D-01 0.103D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=9.40D-05 MaxDP=6.10D-03 DE=-4.20D-02 OVMax= 6.66D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.15D-05 CP: 9.99D-01 1.05D+00 E= -2772.00240373922 Delta-E= 0.000366211667 Rises=F Damp=F DIIS: error= 7.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00276995089 IErMin= 2 ErrMin= 4.80D-04 ErrMax= 7.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-03 BMatP= 7.51D-04 IDIUse=3 WtCom= 2.68D-01 WtEn= 7.32D-01 Coeff-Com: -0.478D-01 0.643D+00 0.405D+00 Coeff-En: 0.000D+00 0.601D+00 0.399D+00 Coeff: -0.128D-01 0.612D+00 0.401D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=5.69D-05 MaxDP=4.72D-03 DE= 3.66D-04 OVMax= 4.82D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.41D-05 CP: 9.99D-01 1.07D+00 4.44D-01 E= -2772.00357788563 Delta-E= -0.001174146404 Rises=F Damp=F DIIS: error= 2.58D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00357788563 IErMin= 4 ErrMin= 2.58D-04 ErrMax= 2.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-05 BMatP= 7.51D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 Coeff-Com: -0.212D-01 0.236D+00 0.221D+00 0.564D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.211D-01 0.235D+00 0.220D+00 0.565D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=1.19D-03 DE=-1.17D-03 OVMax= 1.96D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 9.99D-01 1.08D+00 4.92D-01 7.17D-01 E= -2772.00361542862 Delta-E= -0.000037542992 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00361542862 IErMin= 5 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 6.36D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: -0.666D-02 0.580D-01 0.866D-01 0.395D+00 0.467D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.212D+00 0.788D+00 Coeff: -0.665D-02 0.579D-01 0.865D-01 0.394D+00 0.468D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=5.54D-06 MaxDP=5.24D-04 DE=-3.75D-05 OVMax= 8.08D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.21D-06 CP: 9.99D-01 1.08D+00 4.97D-01 8.00D-01 6.28D-01 E= -2772.00362843686 Delta-E= -0.000013008244 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00362843686 IErMin= 6 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-07 BMatP= 1.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.873D-03 0.999D-03 0.170D-01 0.128D+00 0.224D+00 0.631D+00 Coeff: -0.873D-03 0.999D-03 0.170D-01 0.128D+00 0.224D+00 0.631D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=1.02D-04 DE=-1.30D-05 OVMax= 1.50D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 9.99D-01 1.08D+00 5.02D-01 8.20D-01 6.53D-01 CP: 7.42D-01 E= -2772.00362891435 Delta-E= -0.000000477488 Rises=F Damp=F DIIS: error= 5.52D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00362891435 IErMin= 7 ErrMin= 5.52D-06 ErrMax= 5.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 6.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-03-0.727D-02-0.173D-02 0.210D-01 0.655D-01 0.348D+00 Coeff-Com: 0.574D+00 Coeff: 0.369D-03-0.727D-02-0.173D-02 0.210D-01 0.655D-01 0.348D+00 Coeff: 0.574D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=5.76D-07 MaxDP=4.67D-05 DE=-4.77D-07 OVMax= 7.26D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.83D-07 CP: 9.99D-01 1.08D+00 5.02D-01 8.23D-01 6.68D-01 CP: 8.07D-01 7.07D-01 E= -2772.00362900537 Delta-E= -0.000000091015 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00362900537 IErMin= 8 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-03-0.417D-02-0.260D-02-0.856D-03 0.150D-01 0.132D+00 Coeff-Com: 0.313D+00 0.547D+00 Coeff: 0.289D-03-0.417D-02-0.260D-02-0.856D-03 0.150D-01 0.132D+00 Coeff: 0.313D+00 0.547D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=1.78D-05 DE=-9.10D-08 OVMax= 3.91D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 9.99D-01 1.08D+00 5.02D-01 8.24D-01 6.70D-01 CP: 8.19D-01 7.65D-01 7.36D-01 E= -2772.00362901427 Delta-E= -0.000000008909 Rises=F Damp=F DIIS: error= 9.60D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00362901427 IErMin= 9 ErrMin= 9.60D-07 ErrMax= 9.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03-0.121D-02-0.121D-02-0.399D-02-0.197D-02 0.199D-01 Coeff-Com: 0.918D-01 0.334D+00 0.563D+00 Coeff: 0.105D-03-0.121D-02-0.121D-02-0.399D-02-0.197D-02 0.199D-01 Coeff: 0.918D-01 0.334D+00 0.563D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=8.36D-08 MaxDP=1.01D-05 DE=-8.91D-09 OVMax= 1.51D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.15D-08 CP: 9.99D-01 1.08D+00 5.02D-01 8.24D-01 6.71D-01 CP: 8.25D-01 7.74D-01 8.14D-01 7.32D-01 E= -2772.00362901600 Delta-E= -0.000000001721 Rises=F Damp=F DIIS: error= 5.05D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00362901600 IErMin=10 ErrMin= 5.05D-07 ErrMax= 5.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-10 BMatP= 2.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-04-0.837D-04-0.317D-03-0.215D-02-0.331D-02-0.788D-02 Coeff-Com: 0.646D-02 0.113D+00 0.338D+00 0.557D+00 Coeff: 0.192D-04-0.837D-04-0.317D-03-0.215D-02-0.331D-02-0.788D-02 Coeff: 0.646D-02 0.113D+00 0.338D+00 0.557D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=3.10D-08 MaxDP=2.99D-06 DE=-1.72D-09 OVMax= 5.17D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 9.99D-01 1.08D+00 5.02D-01 8.24D-01 6.72D-01 CP: 8.25D-01 7.81D-01 8.35D-01 8.02D-01 7.09D-01 E= -2772.00362901645 Delta-E= -0.000000000457 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2772.00362901645 IErMin=11 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-11 BMatP= 3.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-05 0.127D-03-0.189D-04-0.733D-03-0.172D-02-0.740D-02 Coeff-Com: -0.882D-02 0.200D-01 0.119D+00 0.314D+00 0.565D+00 Coeff: -0.365D-05 0.127D-03-0.189D-04-0.733D-03-0.172D-02-0.740D-02 Coeff: -0.882D-02 0.200D-01 0.119D+00 0.314D+00 0.565D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.24D-06 DE=-4.57D-10 OVMax= 1.54D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.59D-09 CP: 9.99D-01 1.08D+00 5.02D-01 8.25D-01 6.72D-01 CP: 8.25D-01 7.82D-01 8.41D-01 8.22D-01 7.53D-01 CP: 6.65D-01 E= -2772.00362901666 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 4.02D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2772.00362901666 IErMin=12 ErrMin= 4.02D-08 ErrMax= 4.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-12 BMatP= 3.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-05 0.753D-04 0.164D-04-0.210D-03-0.645D-03-0.333D-02 Coeff-Com: -0.550D-02 0.662D-03 0.354D-01 0.124D+00 0.322D+00 0.528D+00 Coeff: -0.351D-05 0.753D-04 0.164D-04-0.210D-03-0.645D-03-0.333D-02 Coeff: -0.550D-02 0.662D-03 0.354D-01 0.124D+00 0.322D+00 0.528D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=3.83D-09 MaxDP=3.43D-07 DE=-2.06D-10 OVMax= 8.27D-07 SCF Done: E(RB3LYP) = -2772.00362902 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0072 KE= 2.752258334387D+03 PE=-1.841865834505D+04 EE= 6.925446534050D+03 Leave Link 502 at Thu Oct 23 02:32:20 2014, MaxMem= 1048576000 cpu: 1638.9 (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 02:32:20 2014, MaxMem= 1048576000 cpu: 3.6 (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 02:32:20 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 02:33:14 2014, MaxMem= 1048576000 cpu: 424.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.43368335D-01 2.59786269D-01 3.35569472D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093986 -0.001449271 0.000780687 2 6 -0.001783096 -0.000870240 -0.000119255 3 6 0.000039419 0.001312556 0.000298245 4 6 -0.000849844 -0.000818434 0.000469275 5 6 0.000645590 0.000792270 -0.000423916 6 1 -0.000121859 -0.000533163 -0.000316498 7 1 0.000888922 0.000588282 -0.000473389 8 1 -0.000211684 0.000259457 -0.000049976 9 1 -0.000623334 0.000245181 -0.000060252 10 8 -0.000068929 0.001656461 0.000626430 11 8 0.000402631 -0.000060239 -0.001734136 12 8 0.000089190 0.000083011 0.000174345 13 1 0.000140837 -0.000110032 0.000177345 14 8 -0.000367233 0.000447137 -0.000100276 15 1 0.000277901 0.000031759 -0.000070400 16 6 0.001538260 -0.001077623 0.000022566 17 8 -0.001298436 -0.000996334 -0.000213384 18 8 0.001008353 0.001792133 -0.002026196 19 6 0.000427101 0.000276501 0.000686794 20 1 -0.000166194 -0.000035040 0.000069306 21 1 -0.000112446 0.000156461 0.000134991 22 1 -0.000370460 -0.000141125 -0.000000336 23 6 -0.000639270 0.001495996 -0.000980711 24 6 0.000334319 0.000145192 -0.000327420 25 6 0.001280720 0.000330164 -0.000247807 26 6 0.001349142 0.000304898 -0.000319067 27 6 -0.000887509 0.000303478 0.001095123 28 1 -0.000140465 -0.000310236 0.000090575 29 1 0.000046936 -0.000012065 0.000573411 30 1 0.000029975 -0.000532589 -0.000242621 31 1 -0.000572103 -0.000546998 -0.000441823 32 1 0.000125605 0.000346869 -0.000280266 33 8 0.001536369 0.000058725 0.003523028 34 8 0.000993627 -0.001279842 -0.000909370 35 8 0.000195952 -0.000183811 0.001185744 36 1 0.000644807 0.002707650 -0.000872401 37 8 0.001129165 -0.002274363 0.000516113 38 1 -0.000019506 -0.000041088 -0.000062600 39 6 0.002062781 0.001507305 -0.004133030 40 8 -0.001454081 0.000928522 -0.000873571 41 8 -0.001063735 -0.001791210 0.001550447 42 6 -0.000985051 -0.000092741 0.000408753 43 1 0.000863292 -0.000395670 0.000008526 44 1 -0.000422777 0.000797371 -0.000383100 45 1 0.000158773 0.000227444 -0.000244450 46 6 -0.001378452 -0.001451151 -0.001921969 47 6 0.000261654 -0.000650369 0.000156142 48 6 0.000046503 0.001132466 -0.000231916 49 6 -0.001325498 -0.000420840 0.000166042 50 6 -0.001878254 -0.003654762 0.001354414 51 1 -0.000281241 0.002122940 0.000147347 52 1 -0.000451553 -0.000291105 0.000345162 53 1 -0.000123627 0.000167984 -0.000745542 54 1 -0.000129420 -0.000555810 -0.002127274 55 1 -0.000180563 -0.000033691 0.000458711 56 8 0.000524170 0.001450898 -0.000127291 57 8 0.000156163 -0.000161121 0.000539966 58 1 -0.000180800 0.000116471 -0.000113967 59 8 0.000679371 -0.000143255 0.000028181 60 1 -0.000216421 -0.000120202 -0.000223120 61 8 -0.001354089 -0.001261736 -0.000695668 62 1 -0.000009210 0.000808219 0.000709419 63 6 0.004022332 0.004728757 0.005540055 64 8 0.000169225 -0.000872927 -0.003334368 65 8 -0.004450929 -0.003696345 -0.000039727 66 6 -0.000889371 -0.000063039 0.000538998 67 1 0.000070011 0.000062682 -0.000290668 68 1 0.000082238 -0.000497872 -0.000156379 69 1 0.000320665 0.000175250 -0.000206495 70 19 0.002559427 -0.000134149 0.003744492 ------------------------------------------------------------------- Cartesian Forces: Max 0.005540055 RMS 0.001207247 Leave Link 716 at Thu Oct 23 02:33:14 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. Internal Forces: Max 0.015654540 RMS 0.001616117 Search for a local minimum. Step number 14 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16161D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -9.53D-04 DEPred=-3.27D-03 R= 2.91D-01 Trust test= 2.91D-01 RLast= 4.97D-01 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 -1 0 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00393 0.00505 0.00517 0.00546 Eigenvalues --- 0.00597 0.00659 0.00766 0.00792 0.00829 Eigenvalues --- 0.01067 0.01133 0.01233 0.01294 0.01369 Eigenvalues --- 0.01437 0.01520 0.01544 0.01546 0.01555 Eigenvalues --- 0.01570 0.01589 0.01601 0.01608 0.01622 Eigenvalues --- 0.01635 0.01694 0.01816 0.01972 0.02161 Eigenvalues --- 0.02256 0.02356 0.02369 0.02620 0.02861 Eigenvalues --- 0.03144 0.03205 0.03398 0.03517 0.03957 Eigenvalues --- 0.04106 0.04488 0.04567 0.04694 0.04760 Eigenvalues --- 0.04849 0.04889 0.04957 0.04969 0.05093 Eigenvalues --- 0.05110 0.05237 0.05267 0.05373 0.05464 Eigenvalues --- 0.05563 0.05740 0.05940 0.06017 0.06417 Eigenvalues --- 0.06496 0.06629 0.06744 0.06765 0.06852 Eigenvalues --- 0.07043 0.07202 0.07344 0.07531 0.07658 Eigenvalues --- 0.07729 0.08569 0.08760 0.08866 0.09214 Eigenvalues --- 0.09343 0.09840 0.09988 0.10096 0.10289 Eigenvalues --- 0.10534 0.10844 0.10875 0.11513 0.11676 Eigenvalues --- 0.12337 0.13514 0.13941 0.14761 0.14915 Eigenvalues --- 0.15229 0.15465 0.15714 0.15979 0.15986 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16023 0.16114 Eigenvalues --- 0.16164 0.16349 0.16486 0.17443 0.17687 Eigenvalues --- 0.18080 0.18372 0.19142 0.19402 0.19655 Eigenvalues --- 0.19773 0.20366 0.20622 0.20759 0.22035 Eigenvalues --- 0.23294 0.23450 0.23485 0.24597 0.24767 Eigenvalues --- 0.24868 0.24980 0.25008 0.25042 0.25344 Eigenvalues --- 0.25441 0.25548 0.26177 0.26412 0.26717 Eigenvalues --- 0.26724 0.26906 0.27186 0.27667 0.28179 Eigenvalues --- 0.29206 0.29583 0.31294 0.31345 0.31501 Eigenvalues --- 0.31522 0.31526 0.31557 0.31568 0.31626 Eigenvalues --- 0.31774 0.31828 0.31969 0.32037 0.32081 Eigenvalues --- 0.32188 0.32842 0.33522 0.33862 0.33978 Eigenvalues --- 0.34033 0.34128 0.34185 0.34206 0.34230 Eigenvalues --- 0.34407 0.34418 0.36318 0.39071 0.39981 Eigenvalues --- 0.40219 0.40889 0.41280 0.42137 0.42350 Eigenvalues --- 0.42653 0.43412 0.43608 0.43934 0.44118 Eigenvalues --- 0.44340 0.44542 0.44664 0.44835 0.45253 Eigenvalues --- 0.45678 0.45770 0.47449 0.51822 0.54337 Eigenvalues --- 0.55356 0.56138 0.56824 0.57622 0.57741 Eigenvalues --- 0.57818 0.58039 0.58174 0.89780 0.97528 Eigenvalues --- 0.98925 1.01152 1.25892 2.59345 RFO step: Lambda=-2.42128395D-03 EMin= 3.02996471D-03 Quartic linear search produced a step of -0.38878. Iteration 1 RMS(Cart)= 0.10846001 RMS(Int)= 0.00187239 Iteration 2 RMS(Cart)= 0.00553584 RMS(Int)= 0.00004227 Iteration 3 RMS(Cart)= 0.00000838 RMS(Int)= 0.00004215 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004215 ITry= 1 IFail=0 DXMaxC= 7.62D-01 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 2.52992 0.00054 -0.00008 0.00057 0.00049 2.53041 R2 2.60435 -0.00084 -0.00043 -0.00037 -0.00078 2.60357 R3 2.85732 -0.00094 0.00155 -0.00230 -0.00075 2.85657 R4 2.89514 0.00001 0.00034 -0.00091 -0.00057 2.89456 R5 2.05345 -0.00034 0.00078 -0.00116 -0.00039 2.05306 R6 2.69558 0.00036 0.00062 0.00130 0.00194 2.69752 R7 2.69367 -0.00004 -0.00027 0.00182 0.00156 2.69523 R8 2.89440 0.00014 0.00060 -0.00071 -0.00012 2.89427 R9 2.08892 0.00017 0.00034 -0.00015 0.00019 2.08910 R10 2.66505 -0.00031 0.00071 -0.00160 -0.00089 2.66415 R11 2.84640 -0.00043 -0.00134 0.00194 0.00058 2.84699 R12 2.06941 0.00112 0.00152 -0.00115 0.00036 2.06978 R13 2.69206 0.00025 0.00003 0.00087 0.00091 2.69296 R14 2.05204 0.00029 0.00020 0.00025 0.00044 2.05249 R15 2.73266 -0.00107 0.00033 -0.00145 -0.00113 2.73154 R16 1.84015 -0.00024 -0.00019 0.00025 0.00007 1.84022 R17 1.83784 -0.00025 -0.00011 0.00018 0.00007 1.83791 R18 2.50501 0.00151 -0.00040 0.00166 0.00127 2.50627 R19 2.30431 0.00175 0.00139 -0.00101 0.00038 2.30469 R20 2.73572 -0.00009 0.00132 -0.00142 -0.00010 2.73562 R21 2.06506 0.00007 -0.00007 0.00003 -0.00004 2.06502 R22 2.06314 -0.00022 -0.00007 -0.00051 -0.00058 2.06256 R23 2.05728 0.00014 0.00007 0.00012 0.00019 2.05748 R24 2.89581 0.00006 0.00109 0.00452 0.00563 2.90144 R25 2.07391 -0.00007 0.00012 -0.00048 -0.00036 2.07355 R26 2.69398 0.00002 0.00042 0.00548 0.00595 2.69993 R27 2.88611 -0.00004 0.00107 0.00124 0.00231 2.88842 R28 2.90072 -0.00302 -0.00191 -0.00085 -0.00275 2.89797 R29 2.07623 -0.00035 0.00015 -0.00175 -0.00159 2.07464 R30 2.71966 -0.00152 -0.00139 0.00031 -0.00103 2.71863 R31 2.64650 -0.00639 -0.00299 -0.00058 -0.00358 2.64292 R32 2.93997 0.00095 0.00150 -0.00463 -0.00318 2.93679 R33 2.07388 0.00036 0.00020 -0.00004 0.00016 2.07404 R34 2.67603 0.00040 0.00102 -0.00087 0.00015 2.67617 R35 2.92542 0.00444 0.00203 0.00387 0.00585 2.93127 R36 2.07431 0.00044 0.00083 -0.00017 0.00066 2.07496 R37 2.67830 0.00117 0.00051 0.00121 0.00172 2.68003 R38 2.05943 0.00077 0.00048 0.00132 0.00180 2.06123 R39 2.71201 -0.00594 -0.00076 -0.00372 -0.00448 2.70754 R40 1.85183 -0.00046 -0.00217 0.00274 0.00056 1.85239 R41 1.83307 0.00004 -0.00004 0.00036 0.00031 1.83339 R42 2.55544 0.00112 -0.00140 0.00193 0.00050 2.55594 R43 2.28290 -0.00072 -0.00015 0.00020 0.00005 2.28295 R44 6.74890 0.00196 -0.02350 0.06588 0.04243 6.79133 R45 2.74162 -0.00038 -0.00127 0.00126 -0.00006 2.74156 R46 5.12467 0.00118 -0.04484 0.08535 0.04041 5.16508 R47 2.06044 0.00003 0.00047 -0.00078 -0.00031 2.06014 R48 2.06503 0.00026 0.00015 0.00020 0.00034 2.06537 R49 2.05999 0.00008 0.00028 -0.00042 -0.00014 2.05985 R50 6.83594 0.00125 -0.05681 0.10340 0.04664 6.88258 R51 2.93014 -0.00024 0.00183 0.00592 0.00773 2.93787 R52 2.06937 0.00026 0.00045 -0.00046 -0.00001 2.06936 R53 2.68471 -0.00014 -0.00151 0.00353 0.00201 2.68672 R54 2.88944 0.00027 0.00199 -0.00726 -0.00527 2.88418 R55 2.90121 0.00124 0.00019 -0.00074 -0.00053 2.90068 R56 2.06586 0.00044 0.00061 -0.00025 0.00036 2.06622 R57 2.67873 0.00106 0.00018 0.00060 0.00081 2.67955 R58 2.67438 -0.00021 -0.00009 0.00013 0.00004 2.67442 R59 2.89848 0.00092 -0.00004 0.00118 0.00115 2.89963 R60 2.06290 0.00063 0.00072 0.00007 0.00079 2.06369 R61 2.67649 0.00050 0.00130 -0.00086 0.00044 2.67693 R62 2.90397 -0.00253 -0.00368 0.00003 -0.00367 2.90030 R63 2.07898 0.00034 0.00139 -0.00169 -0.00029 2.07869 R64 2.68484 0.00072 -0.00061 0.00144 0.00083 2.68567 R65 2.06076 0.00199 0.00149 0.00226 0.00375 2.06452 R66 1.83436 -0.00005 -0.00045 0.00104 0.00059 1.83495 R67 1.84178 -0.00020 0.00003 0.00004 0.00007 1.84185 R68 1.84212 -0.00031 -0.00003 0.00002 -0.00001 1.84211 R69 2.53263 0.00211 -0.00044 0.00108 0.00064 2.53327 R70 2.29217 0.00232 0.00173 -0.00160 0.00013 2.29230 R71 2.72364 -0.00022 0.00075 -0.00086 -0.00011 2.72352 R72 2.06676 -0.00003 0.00010 -0.00025 -0.00016 2.06660 R73 2.06537 0.00052 0.00005 0.00127 0.00132 2.06669 R74 2.05886 0.00016 0.00021 -0.00013 0.00008 2.05895 A1 2.18730 0.00081 0.00181 -0.00267 -0.00085 2.18645 A2 2.16943 -0.00141 -0.00050 -0.00404 -0.00460 2.16482 A3 1.92310 0.00049 -0.00180 0.00565 0.00376 1.92686 A4 1.94871 -0.00044 -0.00079 0.00174 0.00093 1.94965 A5 1.90247 0.00147 0.00092 0.00056 0.00155 1.90401 A6 1.99864 -0.00019 -0.00292 -0.00019 -0.00312 1.99551 A7 1.85236 0.00051 0.00083 0.00130 0.00211 1.85447 A8 1.92382 0.00209 0.00346 -0.00146 0.00201 1.92584 A9 1.82802 -0.00358 -0.00130 -0.00203 -0.00336 1.82466 A10 1.93988 -0.00053 0.00160 -0.00079 0.00082 1.94070 A11 1.84187 -0.00040 0.00111 -0.00015 0.00098 1.84285 A12 1.91033 0.00066 -0.00095 -0.00404 -0.00499 1.90533 A13 1.87699 0.00105 0.00267 -0.00005 0.00262 1.87961 A14 1.95746 -0.00052 -0.00231 0.00239 0.00008 1.95754 A15 1.93379 -0.00025 -0.00189 0.00261 0.00071 1.93450 A16 1.91234 0.00042 0.00004 0.00233 0.00236 1.91470 A17 1.88857 -0.00027 -0.00180 -0.00038 -0.00218 1.88640 A18 1.92929 0.00025 -0.00034 0.00320 0.00286 1.93215 A19 1.92758 -0.00093 -0.00015 -0.00297 -0.00310 1.92448 A20 1.99094 0.00036 0.00078 -0.00074 0.00002 1.99096 A21 1.81076 0.00010 0.00136 -0.00172 -0.00036 1.81040 A22 2.11032 -0.00008 -0.00152 0.00304 0.00155 2.11187 A23 2.09276 0.00022 0.00035 -0.00078 -0.00043 2.09233 A24 2.07905 -0.00017 0.00141 -0.00295 -0.00154 2.07751 A25 2.02215 -0.00129 0.00379 -0.00744 -0.00355 2.01860 A26 2.07528 0.01565 0.01153 0.00018 0.01171 2.08699 A27 1.86261 -0.00010 -0.00094 -0.00005 -0.00100 1.86162 A28 1.89195 -0.00028 -0.00085 -0.00034 -0.00119 1.89076 A29 2.09284 0.00156 -0.00109 0.00426 0.00328 2.09612 A30 2.09284 -0.00329 -0.00358 -0.00087 -0.00433 2.08851 A31 2.09651 0.00176 0.00505 -0.00431 0.00085 2.09736 A32 2.10499 0.00202 0.00160 0.00393 0.00553 2.11052 A33 1.92842 0.00008 -0.00022 -0.00018 -0.00040 1.92802 A34 1.92396 0.00000 -0.00092 0.00131 0.00039 1.92436 A35 1.82947 0.00047 0.00105 0.00078 0.00182 1.83130 A36 1.93070 -0.00005 0.00014 -0.00011 0.00003 1.93073 A37 1.92211 -0.00034 -0.00021 -0.00111 -0.00132 1.92080 A38 1.92689 -0.00014 0.00020 -0.00066 -0.00046 1.92643 A39 1.89325 -0.00054 0.00134 -0.00789 -0.00660 1.88665 A40 1.93831 -0.00115 0.00498 -0.01206 -0.00701 1.93130 A41 1.92647 0.00077 -0.00495 0.00741 0.00237 1.92884 A42 1.92050 0.00126 -0.00088 -0.00241 -0.00337 1.91713 A43 1.85851 0.00020 -0.00058 -0.00539 -0.00592 1.85259 A44 1.92490 -0.00046 -0.00017 0.02018 0.01997 1.94486 A45 1.86268 0.00042 -0.00035 0.00837 0.00797 1.87065 A46 1.94186 0.00113 -0.00332 -0.00003 -0.00327 1.93859 A47 2.06012 0.00084 -0.00453 -0.00683 -0.01134 2.04878 A48 1.90993 0.00103 0.00290 -0.00164 0.00127 1.91121 A49 1.80447 0.00001 0.00688 0.00088 0.00781 1.81228 A50 1.87651 -0.00333 -0.00039 -0.00041 -0.00089 1.87561 A51 1.90286 -0.00093 -0.00186 -0.00135 -0.00337 1.89948 A52 1.87368 -0.00009 0.00158 -0.00171 -0.00011 1.87356 A53 1.96804 -0.00174 -0.00182 -0.00233 -0.00409 1.96395 A54 1.88776 -0.00026 0.00342 0.00002 0.00344 1.89120 A55 1.89206 0.00217 -0.00180 -0.00155 -0.00328 1.88877 A56 1.93773 0.00084 0.00067 0.00691 0.00755 1.94529 A57 1.96981 -0.00167 0.00109 -0.00790 -0.00692 1.96289 A58 1.84342 0.00172 -0.00182 0.00098 -0.00078 1.84264 A59 1.95363 -0.00216 0.00163 -0.00200 -0.00036 1.95327 A60 1.86190 -0.00080 -0.00166 -0.00007 -0.00174 1.86016 A61 1.88574 0.00361 0.00129 0.00835 0.00972 1.89546 A62 1.94797 -0.00078 -0.00080 0.00041 -0.00043 1.94754 A63 1.82431 -0.00528 -0.00635 -0.00006 -0.00628 1.81803 A64 1.99260 0.00531 0.00602 0.00241 0.00836 2.00095 A65 1.90954 0.00006 -0.00098 0.00298 0.00200 1.91154 A66 1.88041 -0.00050 0.00361 -0.01213 -0.00857 1.87184 A67 1.91974 0.00065 -0.00088 0.00393 0.00303 1.92278 A68 1.93341 -0.00056 -0.00176 0.00258 0.00083 1.93424 A69 2.03635 -0.00070 0.00317 -0.01457 -0.01112 2.02523 A70 2.11317 -0.00799 -0.01229 -0.01060 -0.02289 2.09028 A71 1.85781 0.00269 0.00262 0.00388 0.00650 1.86431 A72 1.89322 -0.00004 -0.00045 0.00076 0.00032 1.89354 A73 1.99525 0.00010 0.00023 0.00166 0.00204 1.99729 A74 2.12944 -0.00058 -0.00092 -0.00647 -0.00725 2.12218 A75 1.38292 -0.00098 0.00544 -0.00370 0.00175 1.38468 A76 2.15822 0.00050 0.00067 0.00433 0.00518 2.16341 A77 2.63553 0.00158 -0.00851 0.01282 0.00422 2.63975 A78 2.00512 0.00125 0.00419 -0.00072 0.00356 2.00868 A79 1.93234 -0.00088 -0.00201 0.00040 -0.00160 1.93075 A80 1.91202 0.00046 0.00521 -0.00403 0.00116 1.91318 A81 1.84139 0.00047 -0.00171 0.00343 0.00173 1.84312 A82 1.90552 -0.00004 -0.00112 0.00309 0.00198 1.90751 A83 1.93683 0.00004 -0.00157 -0.00010 -0.00165 1.93518 A84 2.60707 -0.00147 -0.00107 -0.00380 -0.00486 2.60221 A85 1.93517 -0.00004 0.00128 -0.00295 -0.00168 1.93349 A86 1.67028 0.00162 0.00544 -0.00150 0.00399 1.67427 A87 1.30047 -0.00026 -0.00428 0.00468 0.00040 1.30087 A88 1.87017 0.00226 0.00426 0.00326 0.00750 1.87767 A89 1.93009 -0.00039 -0.00017 0.00751 0.00725 1.93735 A90 1.94095 -0.00323 0.00086 -0.00186 -0.00095 1.93999 A91 1.90987 -0.00060 0.00053 0.00072 0.00119 1.91106 A92 1.93777 0.00042 -0.00518 -0.00040 -0.00560 1.93217 A93 1.87544 0.00153 -0.00038 -0.00899 -0.00934 1.86610 A94 1.93902 -0.00012 0.00035 -0.00163 -0.00127 1.93775 A95 1.94373 -0.00125 -0.00042 -0.00062 -0.00107 1.94266 A96 1.85028 0.00097 -0.00024 0.00260 0.00236 1.85264 A97 1.82579 0.00008 -0.00001 -0.00191 -0.00191 1.82388 A98 1.93971 -0.00028 0.00036 -0.00188 -0.00152 1.93819 A99 1.96764 0.00054 -0.00003 0.00327 0.00326 1.97091 A100 1.92153 0.00127 -0.00009 0.00564 0.00552 1.92706 A101 1.89653 -0.00097 0.00122 -0.00336 -0.00215 1.89438 A102 1.96231 0.00030 0.00018 -0.00126 -0.00105 1.96126 A103 1.89179 -0.00011 -0.00051 0.00084 0.00034 1.89213 A104 1.92399 -0.00089 -0.00022 -0.00325 -0.00346 1.92052 A105 1.86540 0.00034 -0.00060 0.00129 0.00069 1.86609 A106 1.91860 -0.00110 0.00091 0.00578 0.00661 1.92521 A107 1.89721 0.00053 0.00043 0.00133 0.00177 1.89898 A108 1.91908 0.00016 0.00283 -0.00535 -0.00248 1.91660 A109 1.88219 -0.00035 -0.00066 0.00012 -0.00056 1.88163 A110 1.93532 0.00070 -0.00571 0.00092 -0.00475 1.93057 A111 1.91069 0.00006 0.00223 -0.00271 -0.00047 1.91022 A112 1.88491 -0.00391 0.00442 0.00602 0.01047 1.89538 A113 1.92706 0.00103 -0.00507 0.00084 -0.00427 1.92280 A114 1.92781 0.00071 -0.00038 -0.00606 -0.00642 1.92139 A115 1.84116 0.00251 0.00313 0.00493 0.00793 1.84909 A116 1.93612 0.00012 0.00157 -0.00378 -0.00215 1.93397 A117 1.94422 -0.00051 -0.00341 -0.00124 -0.00460 1.93961 A118 1.98411 -0.00017 0.00265 0.00339 0.00597 1.99008 A119 1.90224 -0.00011 0.00028 -0.00027 0.00002 1.90226 A120 1.85985 -0.00010 -0.00113 0.00063 -0.00050 1.85935 A121 1.86358 -0.00174 -0.00107 -0.00547 -0.00654 1.85703 A122 2.08117 -0.00253 -0.00477 -0.00042 -0.00513 2.07604 A123 2.13678 0.00019 -0.00343 0.00019 -0.00319 2.13359 A124 2.06523 0.00235 0.00627 0.00029 0.00662 2.07185 A125 2.15213 -0.00029 0.00202 -0.00482 -0.00281 2.14932 A126 1.93513 0.00032 -0.00139 0.00384 0.00245 1.93758 A127 1.95012 -0.00016 0.00172 -0.00443 -0.00271 1.94740 A128 1.83000 0.00048 0.00167 -0.00055 0.00112 1.83112 A129 1.92993 -0.00017 -0.00068 0.00056 -0.00013 1.92980 A130 1.91008 -0.00041 -0.00066 -0.00055 -0.00121 1.90887 A131 1.90563 -0.00004 -0.00058 0.00110 0.00052 1.90616 A132 0.66980 0.00021 0.00481 -0.00852 -0.00370 0.66610 D1 -0.01802 -0.00062 0.00597 -0.01073 -0.00475 -0.02278 D2 -3.10999 0.00019 -0.00114 0.00567 0.00452 -3.10547 D3 3.02685 -0.00231 -0.00070 -0.02568 -0.02632 3.00053 D4 -0.06511 -0.00150 -0.00780 -0.00928 -0.01705 -0.08216 D5 0.30664 0.00031 -0.01605 0.03103 0.01501 0.32166 D6 -2.74985 0.00190 -0.01022 0.04459 0.03444 -2.71541 D7 1.96520 0.00019 -0.01510 0.03894 0.02381 1.98901 D8 -1.22418 0.00107 0.00268 0.01658 0.01931 -1.20487 D9 -1.26043 -0.00125 -0.02069 0.02562 0.00488 -1.25555 D10 1.83337 -0.00036 -0.00291 0.00326 0.00038 1.83375 D11 3.10666 0.00064 -0.00521 0.00657 0.00137 3.10804 D12 1.07699 -0.00011 -0.00982 0.00711 -0.00270 1.07429 D13 -1.00476 0.00007 -0.00772 0.00621 -0.00150 -1.00626 D14 1.06584 -0.00064 -0.00633 0.00360 -0.00274 1.06311 D15 -0.96383 -0.00139 -0.01095 0.00415 -0.00681 -0.97064 D16 -3.04558 -0.00121 -0.00885 0.00324 -0.00561 -3.05120 D17 -0.97482 0.00298 -0.00353 0.00590 0.00236 -0.97246 D18 -3.00449 0.00223 -0.00815 0.00644 -0.00171 -3.00620 D19 1.19694 0.00241 -0.00605 0.00554 -0.00052 1.19643 D20 -0.80797 -0.00006 0.01567 -0.02691 -0.01123 -0.81921 D21 -2.90916 -0.00062 0.01564 -0.03002 -0.01439 -2.92354 D22 1.33843 -0.00158 0.01195 -0.02801 -0.01605 1.32238 D23 -1.35306 -0.00060 0.00378 -0.01827 -0.01447 -1.36753 D24 0.86151 0.00042 0.00328 -0.01729 -0.01400 0.84750 D25 2.84722 0.00009 0.00512 -0.01749 -0.01240 2.83482 D26 -0.77651 0.00128 -0.00434 0.01741 0.01306 -0.76345 D27 1.32615 0.00024 -0.00557 0.01494 0.00936 1.33551 D28 -2.98515 0.00033 -0.00512 0.01435 0.00922 -2.97593 D29 1.23147 0.00113 -0.00059 0.01678 0.01617 1.24765 D30 -2.94906 0.00008 -0.00183 0.01431 0.01248 -2.93658 D31 -0.97717 0.00018 -0.00138 0.01372 0.01233 -0.96484 D32 -2.92137 0.00120 -0.00261 0.02150 0.01889 -2.90248 D33 -0.81872 0.00016 -0.00385 0.01904 0.01519 -0.80352 D34 1.15317 0.00025 -0.00340 0.01845 0.01505 1.16822 D35 -2.93087 0.00009 -0.00760 0.01352 0.00592 -2.92495 D36 -0.76941 -0.00049 -0.00784 0.01124 0.00341 -0.76600 D37 1.32822 0.00033 -0.00730 0.01460 0.00729 1.33551 D38 0.27197 -0.00012 0.00394 -0.01325 -0.00932 0.26265 D39 -2.91886 -0.00091 0.01097 -0.02947 -0.01849 -2.93735 D40 -1.80678 0.00052 0.00621 -0.01241 -0.00621 -1.81298 D41 1.28557 -0.00028 0.01325 -0.02863 -0.01537 1.27020 D42 2.44520 0.00080 0.00410 -0.00774 -0.00365 2.44155 D43 -0.74564 0.00001 0.01113 -0.02395 -0.01282 -0.75846 D44 1.22836 0.00039 -0.00323 0.00706 0.00382 1.23218 D45 -0.93578 -0.00064 -0.00361 0.00199 -0.00161 -0.93739 D46 -3.03379 0.00024 -0.00475 0.00715 0.00240 -3.03139 D47 2.88401 -0.00287 -0.01578 -0.03817 -0.05395 2.83006 D48 -1.34897 -0.00407 -0.01235 -0.05168 -0.06405 -1.41302 D49 0.82872 -0.00083 -0.01097 -0.04413 -0.05507 0.77365 D50 -0.04934 0.00008 0.01129 -0.01816 -0.00696 -0.05630 D51 3.14014 -0.00066 -0.00652 0.00415 -0.00229 3.13785 D52 -0.96078 0.00002 -0.00030 0.00233 0.00203 -0.95875 D53 1.17862 0.00002 -0.00090 0.00295 0.00206 1.18067 D54 -3.03098 0.00011 -0.00053 0.00328 0.00275 -3.02823 D55 3.10331 0.00225 0.02676 -0.05923 -0.03242 3.07089 D56 0.97754 -0.00085 0.02138 -0.05591 -0.03452 0.94302 D57 -1.13158 -0.00024 0.02182 -0.05390 -0.03206 -1.16364 D58 0.99067 0.00176 0.02382 -0.04361 -0.01976 0.97090 D59 -1.13510 -0.00134 0.01844 -0.04029 -0.02187 -1.15697 D60 3.03896 -0.00073 0.01888 -0.03828 -0.01940 3.01956 D61 -1.14984 0.00260 0.02409 -0.06617 -0.04203 -1.19187 D62 3.00758 -0.00050 0.01871 -0.06284 -0.04414 2.96344 D63 0.89846 0.00011 0.01915 -0.06084 -0.04167 0.85679 D64 0.62305 0.00125 -0.03476 0.07739 0.04265 0.66570 D65 -1.47349 0.00184 -0.03911 0.09663 0.05750 -1.41599 D66 2.76446 0.00112 -0.03777 0.09257 0.05478 2.81925 D67 2.01104 -0.00005 0.00227 0.05588 0.05824 2.06928 D68 -1.15493 0.00111 0.02204 0.03485 0.05699 -1.09793 D69 1.61332 0.00181 0.01420 0.04380 0.05810 1.67142 D70 -2.22057 -0.00018 0.00095 0.04731 0.04826 -2.17231 D71 0.89665 0.00098 0.02072 0.02628 0.04701 0.94366 D72 -2.61829 0.00168 0.01288 0.03523 0.04811 -2.57018 D73 -0.13730 0.00120 -0.00054 0.05228 0.05164 -0.08566 D74 2.97992 0.00236 0.01923 0.03126 0.05039 3.03031 D75 -0.53502 0.00306 0.01139 0.04021 0.05149 -0.48352 D76 1.01887 -0.00096 -0.00838 -0.00803 -0.01645 1.00242 D77 -1.02225 -0.00011 -0.01230 -0.00640 -0.01868 -1.04093 D78 3.12123 0.00001 -0.01308 -0.01242 -0.02549 3.09574 D79 -1.06361 -0.00310 -0.00982 -0.01117 -0.02104 -1.08465 D80 -3.10472 -0.00225 -0.01374 -0.00955 -0.02328 -3.12800 D81 1.03876 -0.00213 -0.01451 -0.01556 -0.03009 1.00867 D82 3.03852 -0.00014 -0.00255 -0.00478 -0.00739 3.03113 D83 0.99741 0.00071 -0.00646 -0.00315 -0.00962 0.98778 D84 -1.14230 0.00083 -0.00724 -0.00917 -0.01644 -1.15874 D85 0.48224 0.00160 0.03152 -0.05513 -0.02371 0.45854 D86 -1.57182 -0.00024 0.03215 -0.06439 -0.03233 -1.60416 D87 2.76283 0.00093 0.02290 -0.06442 -0.04159 2.72124 D88 1.20971 -0.00052 -0.02113 0.01346 -0.00762 1.20209 D89 -3.02256 0.00048 -0.01911 0.02089 0.00178 -3.02078 D90 -1.00315 0.00026 -0.01273 0.01928 0.00649 -0.99666 D91 0.50889 0.00125 -0.00541 0.04185 0.03648 0.54537 D92 2.53674 0.00046 -0.00795 0.03826 0.03036 2.56710 D93 -1.62311 -0.00063 -0.00917 0.03823 0.02912 -1.59399 D94 2.54103 0.00049 -0.00267 0.03910 0.03641 2.57744 D95 -1.71430 -0.00030 -0.00521 0.03551 0.03029 -1.68401 D96 0.40904 -0.00138 -0.00643 0.03548 0.02905 0.43809 D97 -1.63956 0.00260 -0.00093 0.04652 0.04560 -1.59396 D98 0.38830 0.00181 -0.00347 0.04293 0.03947 0.42777 D99 2.51164 0.00072 -0.00469 0.04290 0.03824 2.54987 D100 1.54120 -0.00145 -0.02741 0.02155 -0.00581 1.53539 D101 -2.63344 -0.00225 -0.03211 0.01730 -0.01485 -2.64829 D102 -0.56220 -0.00073 -0.02865 0.02044 -0.00821 -0.57041 D103 -1.51121 0.00403 0.00451 -0.01607 -0.01147 -1.52268 D104 0.50649 0.00021 0.00249 -0.02267 -0.02009 0.48639 D105 2.60703 0.00036 0.00263 -0.02394 -0.02126 2.58577 D106 2.75515 0.00334 0.00714 -0.01300 -0.00581 2.74934 D107 -1.51033 -0.00048 0.00512 -0.01959 -0.01444 -1.52477 D108 0.59021 -0.00034 0.00526 -0.02086 -0.01560 0.57461 D109 0.65848 0.00277 0.00831 -0.01791 -0.00957 0.64891 D110 2.67619 -0.00106 0.00629 -0.02451 -0.01820 2.65799 D111 -1.50646 -0.00091 0.00643 -0.02578 -0.01936 -1.52582 D112 -1.25853 -0.00045 0.00324 -0.00660 -0.00341 -1.26194 D113 2.84529 0.00056 -0.00020 -0.00118 -0.00133 2.84395 D114 0.80354 -0.00023 0.00149 -0.00642 -0.00493 0.79861 D115 2.27135 -0.00423 -0.00989 -0.01303 -0.02289 2.24846 D116 -2.00700 -0.00288 -0.00642 -0.00333 -0.00980 -2.01681 D117 0.15125 -0.00232 -0.01444 -0.00853 -0.02295 0.12830 D118 3.10339 0.00050 -0.00178 -0.01920 -0.02095 3.08244 D119 -0.01338 -0.00066 -0.02194 0.00239 -0.01947 -0.03284 D120 2.90366 0.00099 0.00390 -0.01534 -0.01147 2.89219 D121 -0.92990 -0.00020 -0.00032 -0.01893 -0.01926 -0.94916 D122 -0.85192 0.00083 0.01376 -0.00072 0.01304 -0.83888 D123 1.25058 0.00052 0.01445 0.00076 0.01524 1.26582 D124 -2.94863 0.00097 0.01772 -0.00288 0.01484 -2.93378 D125 -0.85081 -0.00077 0.00082 0.00112 0.00194 -0.84887 D126 1.67562 0.00030 0.01133 -0.00324 0.00807 1.68369 D127 -2.68563 -0.00017 0.01119 -0.00589 0.00531 -2.68032 D128 3.06392 0.00127 0.00664 0.03323 0.03989 3.10381 D129 1.00317 0.00069 0.00872 0.02677 0.03549 1.03866 D130 -1.10433 -0.00030 0.01004 0.02733 0.03738 -1.06695 D131 0.98360 0.00085 0.00350 0.02616 0.02968 1.01328 D132 -1.07715 0.00027 0.00558 0.01970 0.02528 -1.05187 D133 3.09853 -0.00071 0.00690 0.02026 0.02718 3.12571 D134 -1.09864 0.00129 0.00353 0.03372 0.03726 -1.06138 D135 3.12380 0.00071 0.00561 0.02726 0.03286 -3.12653 D136 1.01630 -0.00027 0.00693 0.02782 0.03475 1.05105 D137 1.09509 -0.00004 -0.00479 -0.01126 -0.01607 1.07902 D138 -0.96107 -0.00220 -0.01024 -0.02017 -0.03041 -0.99148 D139 -3.06672 -0.00327 -0.00409 -0.01473 -0.01884 -3.08556 D140 -1.54478 0.00063 0.02506 0.03691 0.06199 -1.48279 D141 1.59995 -0.00334 -0.01800 0.01344 -0.00460 1.59535 D142 0.53590 0.00162 0.02755 0.03952 0.06710 0.60299 D143 -2.60256 -0.00235 -0.01551 0.01605 0.00051 -2.60205 D144 2.62383 0.00207 0.02500 0.03458 0.05964 2.68347 D145 -0.51463 -0.00189 -0.01806 0.01111 -0.00695 -0.52158 D146 2.94323 -0.00025 -0.00015 -0.00555 -0.00570 2.93753 D147 0.87384 -0.00028 -0.00021 -0.00784 -0.00804 0.86581 D148 -1.18738 -0.00026 -0.00037 -0.00650 -0.00687 -1.19425 D149 0.91542 0.00050 -0.00010 -0.00178 -0.00187 0.91355 D150 -1.15397 0.00046 -0.00016 -0.00407 -0.00421 -1.15818 D151 3.06799 0.00049 -0.00032 -0.00273 -0.00304 3.06495 D152 -1.23067 -0.00006 0.00034 -0.00713 -0.00679 -1.23746 D153 2.98313 -0.00009 0.00028 -0.00942 -0.00913 2.97400 D154 0.92190 -0.00006 0.00011 -0.00808 -0.00796 0.91394 D155 -0.99351 -0.00081 0.00049 0.00397 0.00448 -0.98903 D156 -3.08956 -0.00006 0.00030 0.00740 0.00771 -3.08184 D157 1.08382 -0.00007 -0.00013 0.00910 0.00899 1.09280 D158 -2.83699 -0.00042 0.01089 -0.01892 -0.00804 -2.84503 D159 -0.72815 -0.00012 0.01137 -0.02034 -0.00897 -0.73712 D160 1.31530 0.00015 0.01158 -0.02188 -0.01029 1.30501 D161 -0.97005 0.00124 0.00059 0.00824 0.00886 -0.96119 D162 1.08640 0.00049 0.00056 0.01249 0.01306 1.09947 D163 -3.10542 0.00098 0.00527 0.00680 0.01209 -3.09334 D164 1.10224 0.00074 0.00171 0.00793 0.00966 1.11190 D165 -3.12449 -0.00002 0.00168 0.01218 0.01386 -3.11062 D166 -1.03313 0.00047 0.00639 0.00649 0.01289 -1.02024 D167 3.13834 0.00059 0.00057 0.00817 0.00876 -3.13608 D168 -1.08839 -0.00017 0.00055 0.01242 0.01296 -1.07542 D169 1.00297 0.00032 0.00526 0.00672 0.01199 1.01496 D170 -0.71604 -0.00082 -0.01438 0.00970 -0.00467 -0.72071 D171 1.43516 0.00038 -0.01453 0.01372 -0.00082 1.43435 D172 -2.79555 -0.00003 -0.01560 0.01372 -0.00187 -2.79742 D173 -1.00658 0.00101 -0.00708 -0.02955 -0.03664 -1.04322 D174 1.02566 -0.00168 -0.00270 -0.01932 -0.02203 1.00364 D175 3.12787 -0.00027 -0.00077 -0.02152 -0.02229 3.10558 D176 -3.07233 0.00121 -0.00772 -0.03447 -0.04218 -3.11450 D177 -1.04008 -0.00149 -0.00333 -0.02424 -0.02757 -1.06765 D178 1.06212 -0.00008 -0.00140 -0.02644 -0.02783 1.03429 D179 1.11915 0.00095 -0.00669 -0.03178 -0.03847 1.08067 D180 -3.13179 -0.00175 -0.00231 -0.02155 -0.02386 3.12753 D181 -1.02959 -0.00034 -0.00038 -0.02375 -0.02413 -1.05372 D182 -0.75604 -0.00029 -0.00080 0.00792 0.00711 -0.74892 D183 -2.88149 0.00052 -0.00004 0.00363 0.00360 -2.87788 D184 1.32710 0.00049 0.00288 0.00462 0.00748 1.33459 D185 -0.15771 -0.00118 -0.03694 0.03516 -0.00169 -0.15939 D186 2.98088 0.00262 0.00493 0.05767 0.06250 3.04338 D187 -1.06533 0.00001 -0.01336 0.02013 0.00677 -1.05856 D188 1.09618 -0.00009 -0.01403 0.02046 0.00643 1.10261 D189 -3.12500 0.00006 -0.01283 0.01916 0.00632 -3.11867 Item Value Threshold Converged? Maximum Force 0.015655 0.000450 NO RMS Force 0.001616 0.000300 NO Maximum Displacement 0.762428 0.001800 NO RMS Displacement 0.111045 0.001200 NO Predicted change in Energy=-2.068728D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:33:14 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.766748 0.104591 1.646058 2 6 0 -3.205016 -1.515755 0.003538 3 6 0 -4.441845 -1.036402 -0.762420 4 6 0 -4.605412 0.482624 -0.654930 5 6 0 -4.359421 0.920761 0.765368 6 1 0 -5.305385 -1.504080 -0.254759 7 1 0 -3.879126 0.951204 -1.327666 8 1 0 -4.620340 1.933910 1.057140 9 1 0 -3.099672 -2.596226 -0.039200 10 8 0 -3.352615 -1.183009 1.383810 11 8 0 -1.988651 -0.883074 -0.389365 12 8 0 -4.353165 -1.468237 -2.101531 13 1 0 -5.038762 -0.985388 -2.596611 14 8 0 -5.865534 0.892041 -1.179577 15 1 0 -6.562206 0.593693 -0.570025 16 6 0 -3.328505 0.527602 3.029542 17 8 0 -3.916755 0.011600 4.100371 18 8 0 -2.395846 1.303123 3.156460 19 6 0 -5.027982 -0.906808 3.968766 20 1 0 -5.822552 -0.461227 3.365241 21 1 0 -4.691279 -1.846661 3.527637 22 1 0 -5.378990 -1.069952 4.986409 23 6 0 -0.368826 -0.148683 -1.928790 24 6 0 0.964482 -1.028760 -0.094884 25 6 0 0.988038 -2.275562 -0.987448 26 6 0 -0.461546 -2.586209 -1.453679 27 6 0 -1.323957 -1.305388 -1.601472 28 1 0 0.226014 -0.435416 -2.805123 29 1 0 1.339760 -3.112734 -0.370988 30 1 0 -0.362206 -3.014845 -2.459691 31 1 0 -2.059297 -1.422875 -2.398478 32 1 0 0.281010 -1.239141 0.738111 33 8 0 0.495098 0.119826 -0.822970 34 8 0 2.158997 -0.666484 0.535904 35 8 0 1.795966 -2.104074 -2.137831 36 1 0 2.707084 -2.363249 -1.885704 37 8 0 -1.122346 -3.477044 -0.569897 38 1 0 -0.741214 -4.362013 -0.683170 39 6 0 -1.155630 1.096212 -2.337991 40 8 0 -0.971630 2.165106 -1.529915 41 8 0 -1.855521 1.107259 -3.322621 42 6 0 -1.651036 3.376760 -1.948297 43 1 0 -1.473611 3.570690 -3.006312 44 1 0 -2.725254 3.273513 -1.775297 45 1 0 -1.234942 4.173871 -1.332152 46 6 0 3.747113 1.162125 0.379113 47 6 0 5.217428 0.076277 1.906362 48 6 0 4.900461 -1.296291 1.296664 49 6 0 4.442545 -1.142110 -0.159694 50 6 0 3.254713 -0.173953 -0.244892 51 1 0 4.607646 1.503158 -0.205980 52 1 0 4.087789 -1.750504 1.867491 53 1 0 5.268054 -0.714356 -0.747525 54 1 0 2.940694 -0.026014 -1.280775 55 1 0 5.343770 0.004417 2.990054 56 8 0 4.137232 0.978514 1.733905 57 8 0 6.409233 0.517788 1.283806 58 1 0 6.794490 1.235664 1.812109 59 8 0 6.001212 -2.185085 1.367860 60 1 0 6.794176 -1.662671 1.148160 61 8 0 4.091699 -2.412532 -0.691413 62 1 0 4.779721 -3.035307 -0.393056 63 6 0 2.640473 2.213189 0.374087 64 8 0 2.455938 2.955833 -0.726593 65 8 0 1.879719 2.356490 1.307985 66 6 0 3.367307 2.950056 -1.843064 67 1 0 4.363788 3.281247 -1.537618 68 1 0 3.417875 1.965202 -2.315890 69 1 0 2.949388 3.666155 -2.549932 70 19 0 -0.614608 1.768375 1.150709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1383984 0.0575881 0.0566352 Leave Link 202 at Thu Oct 23 02:33:14 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5987.2067784350 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= 70 NActive= 70 NUniq= 70 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 02:33:14 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= 668 RedAO= T EigKep= 1.01D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 649 649 649 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:33:15 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:33:15 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.011240 -0.006439 0.018654 Rot= 0.999997 -0.002301 0.000618 -0.000177 Ang= -0.27 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= -2771.82158951850 Leave Link 401 at Thu Oct 23 02:33:28 2014, MaxMem= 1048576000 cpu: 96.5 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 870000000 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= -2771.96142941215 DIIS: error= 2.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.96142941215 IErMin= 1 ErrMin= 2.70D-03 ErrMax= 2.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-02 BMatP= 2.36D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.928 Goal= None Shift= 0.000 GapD= 0.928 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.00D-04 MaxDP=1.97D-02 OVMax= 2.25D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.00D-04 CP: 9.99D-01 E= -2772.00386361328 Delta-E= -0.042434201130 Rises=F Damp=F DIIS: error= 4.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00386361328 IErMin= 2 ErrMin= 4.29D-04 ErrMax= 4.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-04 BMatP= 2.36D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.29D-03 Coeff-Com: -0.242D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.241D-01 0.102D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=6.99D-03 DE=-4.24D-02 OVMax= 1.66D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.21D-04 CP: 9.99D-01 1.02D+00 E= -2772.00316748798 Delta-E= 0.000696125298 Rises=F Damp=F DIIS: error= 8.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00386361328 IErMin= 2 ErrMin= 4.29D-04 ErrMax= 8.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-03 BMatP= 8.21D-04 IDIUse=3 WtCom= 2.60D-01 WtEn= 7.40D-01 Coeff-Com: -0.461D-01 0.655D+00 0.391D+00 Coeff-En: 0.000D+00 0.641D+00 0.359D+00 Coeff: -0.120D-01 0.645D+00 0.367D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=7.03D-05 MaxDP=5.42D-03 DE= 6.96D-04 OVMax= 1.36D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.44D-05 CP: 9.99D-01 1.05D+00 4.69D-01 E= -2772.00478943060 Delta-E= -0.001621942614 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00478943060 IErMin= 4 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-05 BMatP= 8.21D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.206D-01 0.234D+00 0.173D+00 0.613D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.206D-01 0.234D+00 0.173D+00 0.614D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=1.39D-03 DE=-1.62D-03 OVMax= 2.80D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 9.99D-01 1.06D+00 4.67D-01 7.06D-01 E= -2772.00481266835 Delta-E= -0.000023237753 Rises=F Damp=F DIIS: error= 6.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00481266835 IErMin= 5 ErrMin= 6.41D-05 ErrMax= 6.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 3.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.723D-02 0.686D-01 0.610D-01 0.390D+00 0.487D+00 Coeff: -0.723D-02 0.686D-01 0.610D-01 0.390D+00 0.487D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=5.66D-06 MaxDP=4.97D-04 DE=-2.32D-05 OVMax= 1.07D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.46D-06 CP: 9.99D-01 1.06D+00 4.71D-01 7.95D-01 6.42D-01 E= -2772.00482266987 Delta-E= -0.000010001522 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00482266987 IErMin= 6 ErrMin= 1.72D-05 ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-07 BMatP= 1.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.380D-02 0.929D-02 0.126D+00 0.265D+00 0.598D+00 Coeff: -0.101D-02 0.380D-02 0.929D-02 0.126D+00 0.265D+00 0.598D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=1.74D-04 DE=-1.00D-05 OVMax= 2.18D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 9.99D-01 1.06D+00 4.74D-01 8.10D-01 6.83D-01 CP: 7.23D-01 E= -2772.00482331716 Delta-E= -0.000000647282 Rises=F Damp=F DIIS: error= 9.38D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00482331716 IErMin= 7 ErrMin= 9.38D-06 ErrMax= 9.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 9.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-03-0.538D-02-0.958D-03 0.339D-01 0.110D+00 0.366D+00 Coeff-Com: 0.496D+00 Coeff: 0.162D-03-0.538D-02-0.958D-03 0.339D-01 0.110D+00 0.366D+00 Coeff: 0.496D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=6.95D-07 MaxDP=6.74D-05 DE=-6.47D-07 OVMax= 1.14D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.52D-07 CP: 9.99D-01 1.06D+00 4.75D-01 8.12D-01 6.99D-01 CP: 7.53D-01 5.88D-01 E= -2772.00482344393 Delta-E= -0.000000126776 Rises=F Damp=F DIIS: error= 4.01D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00482344393 IErMin= 8 ErrMin= 4.01D-06 ErrMax= 4.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-03-0.405D-02-0.207D-02 0.183D-02 0.280D-01 0.135D+00 Coeff-Com: 0.303D+00 0.538D+00 Coeff: 0.252D-03-0.405D-02-0.207D-02 0.183D-02 0.280D-01 0.135D+00 Coeff: 0.303D+00 0.538D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=2.25D-05 DE=-1.27D-07 OVMax= 4.70D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 9.99D-01 1.06D+00 4.75D-01 8.13D-01 7.01D-01 CP: 7.69D-01 6.61D-01 7.12D-01 E= -2772.00482346069 Delta-E= -0.000000016758 Rises=F Damp=F DIIS: error= 9.10D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00482346069 IErMin= 9 ErrMin= 9.10D-07 ErrMax= 9.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 2.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-03-0.152D-02-0.101D-02-0.350D-02 0.103D-02 0.265D-01 Coeff-Com: 0.101D+00 0.293D+00 0.584D+00 Coeff: 0.116D-03-0.152D-02-0.101D-02-0.350D-02 0.103D-02 0.265D-01 Coeff: 0.101D+00 0.293D+00 0.584D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=7.92D-08 MaxDP=5.18D-06 DE=-1.68D-08 OVMax= 8.65D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.94D-08 CP: 9.99D-01 1.06D+00 4.75D-01 8.13D-01 7.02D-01 CP: 7.74D-01 6.77D-01 7.64D-01 7.69D-01 E= -2772.00482346275 Delta-E= -0.000000002057 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00482346275 IErMin=10 ErrMin= 2.38D-07 ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 2.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-04-0.126D-03-0.163D-03-0.180D-02-0.316D-02-0.573D-02 Coeff-Com: 0.562D-02 0.618D-01 0.270D+00 0.673D+00 Coeff: 0.186D-04-0.126D-03-0.163D-03-0.180D-02-0.316D-02-0.573D-02 Coeff: 0.562D-02 0.618D-01 0.270D+00 0.673D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=1.71D-06 DE=-2.06D-09 OVMax= 3.36D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 9.99D-01 1.06D+00 4.75D-01 8.14D-01 7.03D-01 CP: 7.75D-01 6.81D-01 7.86D-01 8.38D-01 8.10D-01 E= -2772.00482346260 Delta-E= 0.000000000153 Rises=F Damp=F DIIS: error= 9.77D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2772.00482346275 IErMin=11 ErrMin= 9.77D-08 ErrMax= 9.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-11 BMatP= 1.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-05 0.106D-03 0.239D-04-0.608D-03-0.189D-02-0.629D-02 Coeff-Com: -0.853D-02 0.146D-02 0.876D-01 0.388D+00 0.540D+00 Coeff: -0.270D-05 0.106D-03 0.239D-04-0.608D-03-0.189D-02-0.629D-02 Coeff: -0.853D-02 0.146D-02 0.876D-01 0.388D+00 0.540D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=5.98D-07 DE= 1.53D-10 OVMax= 1.04D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.18D-09 CP: 9.99D-01 1.06D+00 4.75D-01 8.14D-01 7.03D-01 CP: 7.75D-01 6.82D-01 7.90D-01 8.54D-01 8.58D-01 CP: 6.48D-01 E= -2772.00482346260 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.14D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -2772.00482346275 IErMin=12 ErrMin= 5.14D-08 ErrMax= 5.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-12 BMatP= 3.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-05 0.697D-04 0.271D-04-0.171D-03-0.732D-03-0.288D-02 Coeff-Com: -0.515D-02-0.503D-02 0.216D-01 0.146D+00 0.292D+00 0.554D+00 Coeff: -0.316D-05 0.697D-04 0.271D-04-0.171D-03-0.732D-03-0.288D-02 Coeff: -0.515D-02-0.503D-02 0.216D-01 0.146D+00 0.292D+00 0.554D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=3.33D-09 MaxDP=3.23D-07 DE=-3.64D-12 OVMax= 5.00D-07 SCF Done: E(RB3LYP) = -2772.00482346 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0072 KE= 2.752254941149D+03 PE=-1.845528850096D+04 EE= 6.943821957914D+03 Leave Link 502 at Thu Oct 23 02:36:56 2014, MaxMem= 1048576000 cpu: 1662.8 (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 02:36:57 2014, MaxMem= 1048576000 cpu: 3.5 (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 02:36:57 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 02:37:51 2014, MaxMem= 1048576000 cpu: 433.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.98577418D-01 6.08007997D-01 1.72152809D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000723641 -0.001753184 -0.000192130 2 6 0.002227664 0.000743512 -0.000616381 3 6 0.000059555 0.000341340 0.000686767 4 6 -0.000877916 -0.000284214 0.001053983 5 6 0.000425787 0.000727798 -0.000750131 6 1 -0.000190957 -0.000234872 -0.000319793 7 1 0.000565457 0.000292538 -0.000381938 8 1 -0.000363989 0.000148063 0.000048915 9 1 0.000161964 -0.001402624 0.000034436 10 8 -0.001035740 0.001214674 0.000369547 11 8 -0.000376705 -0.000701319 -0.001666760 12 8 -0.000521663 0.000343053 -0.000124208 13 1 0.000300947 -0.000464403 -0.000133963 14 8 -0.000032159 0.000217161 -0.000003494 15 1 0.000269085 -0.000007359 -0.000201356 16 6 0.001454365 -0.002562606 0.000731897 17 8 -0.000587792 -0.000134071 -0.000207981 18 8 -0.000240265 0.002235833 -0.001083336 19 6 0.000495986 0.000486339 -0.000048344 20 1 -0.000202257 -0.000050094 -0.000081492 21 1 0.000054231 -0.000013587 -0.000028982 22 1 -0.000123681 0.000022499 0.000028803 23 6 -0.001618894 0.000375193 -0.002122722 24 6 -0.000151597 -0.000882248 0.000390935 25 6 -0.000573812 0.000223127 0.000649610 26 6 0.000462831 -0.000745139 0.000284091 27 6 -0.001496622 0.000812244 0.001188387 28 1 0.000005838 0.000145421 0.000040637 29 1 0.000480184 0.000027699 -0.000296089 30 1 -0.000197135 -0.000374228 -0.000211734 31 1 0.000035759 -0.000257032 0.000012973 32 1 0.000203635 0.000666137 -0.000180542 33 8 -0.001509206 0.001886075 0.000706078 34 8 0.002445324 0.000811557 0.000025299 35 8 0.001733552 -0.000696856 0.000126482 36 1 -0.000586891 0.000653494 0.000031457 37 8 -0.001356556 0.000868712 0.000709298 38 1 -0.000117942 0.000373040 -0.000143203 39 6 0.002677646 -0.000953115 -0.002001970 40 8 -0.000808173 0.000914909 -0.000719027 41 8 -0.000482275 -0.000069567 0.001802183 42 6 -0.001277535 -0.000298127 0.000411214 43 1 0.000552268 -0.000405750 -0.000189289 44 1 -0.000300681 0.000746194 -0.000640279 45 1 0.000285475 0.000116184 -0.000035241 46 6 0.000640910 -0.000985306 0.000757417 47 6 0.000087800 -0.000528197 0.000206621 48 6 0.000021533 0.001088625 -0.000486828 49 6 -0.000052564 0.000588060 0.000787903 50 6 -0.001750247 -0.002047579 0.000851335 51 1 0.000392372 0.000847334 -0.000155783 52 1 -0.000417066 -0.000287244 0.000148245 53 1 0.000359012 0.000442247 -0.000357603 54 1 0.000722804 -0.000209717 -0.000400403 55 1 -0.000213503 -0.000065840 0.000351123 56 8 0.000837037 0.000331311 -0.001166514 57 8 -0.000475481 0.000180910 0.000044090 58 1 -0.000275657 -0.000206133 -0.000187467 59 8 0.000412311 -0.000370961 0.000099533 60 1 -0.000214515 -0.000122598 -0.000113258 61 8 -0.000377822 -0.000275642 -0.000290680 62 1 0.000075002 0.000113519 0.000052057 63 6 0.000532162 -0.002385887 0.000974314 64 8 0.000286471 0.001054779 -0.001590971 65 8 0.000858753 0.001247902 0.000313381 66 6 -0.000430215 0.000092101 0.000068072 67 1 -0.000021677 0.000066462 -0.000203110 68 1 0.000098648 0.000283271 0.000148395 69 1 0.000220869 0.000174504 -0.000167749 70 19 -0.001907690 -0.002128325 0.003365279 ------------------------------------------------------------------- Cartesian Forces: Max 0.003365279 RMS 0.000839856 Leave Link 716 at Thu Oct 23 02:37:51 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 0.007460754 RMS 0.001168885 Search for a local minimum. Step number 15 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11689D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.19D-03 DEPred=-2.07D-03 R= 5.77D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 8.4853D-01 1.0893D+00 Trust test= 5.77D-01 RLast= 3.63D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 0 -1 0 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00408 0.00509 0.00526 0.00546 Eigenvalues --- 0.00597 0.00656 0.00793 0.00818 0.00861 Eigenvalues --- 0.01053 0.01133 0.01241 0.01260 0.01429 Eigenvalues --- 0.01472 0.01522 0.01544 0.01547 0.01556 Eigenvalues --- 0.01574 0.01589 0.01596 0.01613 0.01632 Eigenvalues --- 0.01672 0.01693 0.01835 0.01982 0.02150 Eigenvalues --- 0.02292 0.02366 0.02422 0.02656 0.02884 Eigenvalues --- 0.03144 0.03216 0.03422 0.03511 0.03959 Eigenvalues --- 0.04096 0.04497 0.04561 0.04723 0.04779 Eigenvalues --- 0.04845 0.04909 0.04961 0.04995 0.05094 Eigenvalues --- 0.05120 0.05249 0.05320 0.05403 0.05501 Eigenvalues --- 0.05626 0.05767 0.05950 0.06015 0.06431 Eigenvalues --- 0.06521 0.06593 0.06628 0.06770 0.06805 Eigenvalues --- 0.07065 0.07163 0.07489 0.07522 0.07649 Eigenvalues --- 0.07756 0.08522 0.08687 0.09037 0.09219 Eigenvalues --- 0.09342 0.09924 0.10061 0.10099 0.10288 Eigenvalues --- 0.10651 0.10838 0.10866 0.11424 0.11751 Eigenvalues --- 0.12117 0.13450 0.13817 0.14749 0.14918 Eigenvalues --- 0.15229 0.15481 0.15651 0.15941 0.15982 Eigenvalues --- 0.15995 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16008 0.16099 Eigenvalues --- 0.16160 0.16337 0.16555 0.17460 0.17755 Eigenvalues --- 0.18173 0.18373 0.19134 0.19451 0.19618 Eigenvalues --- 0.19670 0.20332 0.20338 0.20736 0.21897 Eigenvalues --- 0.23145 0.23399 0.23791 0.24358 0.24767 Eigenvalues --- 0.24934 0.24969 0.25003 0.25037 0.25345 Eigenvalues --- 0.25515 0.26060 0.26200 0.26375 0.26719 Eigenvalues --- 0.26722 0.26912 0.27487 0.27641 0.28272 Eigenvalues --- 0.29293 0.29577 0.31288 0.31367 0.31501 Eigenvalues --- 0.31518 0.31535 0.31562 0.31574 0.31619 Eigenvalues --- 0.31764 0.31796 0.31939 0.31994 0.32089 Eigenvalues --- 0.32270 0.32562 0.33536 0.33843 0.33974 Eigenvalues --- 0.34032 0.34124 0.34185 0.34206 0.34231 Eigenvalues --- 0.34406 0.34414 0.36333 0.39056 0.39886 Eigenvalues --- 0.40121 0.40845 0.41491 0.42210 0.42430 Eigenvalues --- 0.42590 0.43405 0.43618 0.44069 0.44111 Eigenvalues --- 0.44329 0.44571 0.44667 0.44833 0.45247 Eigenvalues --- 0.45671 0.45802 0.47479 0.51834 0.54320 Eigenvalues --- 0.55229 0.56028 0.56773 0.57621 0.57743 Eigenvalues --- 0.57821 0.58041 0.58174 0.93448 0.97923 Eigenvalues --- 0.99180 1.01135 1.30590 2.55487 RFO step: Lambda=-1.60257401D-03 EMin= 2.97514664D-03 Quartic linear search produced a step of -0.27077. Iteration 1 RMS(Cart)= 0.09140863 RMS(Int)= 0.00198264 Iteration 2 RMS(Cart)= 0.00369323 RMS(Int)= 0.00011110 Iteration 3 RMS(Cart)= 0.00000857 RMS(Int)= 0.00011099 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011099 ITry= 1 IFail=0 DXMaxC= 4.95D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53041 0.00063 -0.00013 0.00127 0.00114 2.53155 R2 2.60357 -0.00122 0.00021 -0.00083 -0.00062 2.60295 R3 2.85657 -0.00040 0.00020 -0.00009 0.00011 2.85668 R4 2.89456 0.00030 0.00016 0.00239 0.00255 2.89711 R5 2.05306 0.00141 0.00010 0.00444 0.00454 2.05761 R6 2.69752 -0.00026 -0.00053 0.00015 -0.00037 2.69715 R7 2.69523 -0.00245 -0.00042 -0.00265 -0.00307 2.69216 R8 2.89427 -0.00005 0.00003 0.00092 0.00095 2.89523 R9 2.08910 0.00010 -0.00005 0.00118 0.00112 2.09023 R10 2.66415 0.00027 0.00024 -0.00049 -0.00025 2.66390 R11 2.84699 -0.00084 -0.00016 -0.00199 -0.00215 2.84484 R12 2.06978 0.00073 -0.00010 0.00322 0.00312 2.07290 R13 2.69296 -0.00007 -0.00025 -0.00035 -0.00060 2.69237 R14 2.05249 0.00024 -0.00012 0.00138 0.00126 2.05375 R15 2.73154 -0.00368 0.00030 -0.00544 -0.00513 2.72640 R16 1.84022 -0.00037 -0.00002 -0.00151 -0.00153 1.83869 R17 1.83791 -0.00032 -0.00002 -0.00142 -0.00144 1.83648 R18 2.50627 -0.00023 -0.00034 0.00048 0.00014 2.50641 R19 2.30469 0.00112 -0.00010 0.00112 0.00102 2.30570 R20 2.73562 -0.00043 0.00003 -0.00175 -0.00172 2.73390 R21 2.06502 0.00017 0.00001 0.00035 0.00036 2.06538 R22 2.06256 0.00004 0.00016 -0.00032 -0.00017 2.06240 R23 2.05748 0.00006 -0.00005 0.00039 0.00034 2.05782 R24 2.90144 -0.00031 -0.00152 0.00794 0.00638 2.90782 R25 2.07355 -0.00007 0.00010 0.00045 0.00054 2.07409 R26 2.69993 0.00222 -0.00161 0.00652 0.00495 2.70488 R27 2.88842 -0.00157 -0.00063 -0.00161 -0.00223 2.88619 R28 2.89797 0.00070 0.00074 -0.00339 -0.00266 2.89531 R29 2.07464 -0.00039 0.00043 -0.00067 -0.00024 2.07440 R30 2.71863 0.00197 0.00028 0.00144 0.00178 2.72042 R31 2.64292 0.00305 0.00097 -0.00174 -0.00077 2.64215 R32 2.93679 0.00066 0.00086 0.00021 0.00106 2.93784 R33 2.07404 -0.00003 -0.00004 0.00083 0.00079 2.07483 R34 2.67617 0.00052 -0.00004 0.00083 0.00080 2.67697 R35 2.93127 -0.00110 -0.00158 0.00474 0.00312 2.93439 R36 2.07496 0.00032 -0.00018 0.00240 0.00222 2.07718 R37 2.68003 0.00026 -0.00047 0.00115 0.00068 2.68071 R38 2.06123 -0.00001 -0.00049 0.00222 0.00173 2.06296 R39 2.70754 0.00084 0.00121 -0.00500 -0.00379 2.70375 R40 1.85239 -0.00071 -0.00015 -0.00220 -0.00235 1.85004 R41 1.83339 -0.00037 -0.00008 -0.00130 -0.00138 1.83200 R42 2.55594 0.00066 -0.00013 0.00218 0.00213 2.55808 R43 2.28295 -0.00119 -0.00001 -0.00068 -0.00069 2.28225 R44 6.79133 0.00035 -0.01149 0.03214 0.02050 6.81183 R45 2.74156 -0.00022 0.00002 -0.00020 -0.00015 2.74141 R46 5.16508 0.00161 -0.01094 0.03001 0.01925 5.18433 R47 2.06014 0.00020 0.00008 0.00067 0.00076 2.06089 R48 2.06537 0.00012 -0.00009 0.00078 0.00069 2.06606 R49 2.05985 0.00018 0.00004 0.00046 0.00050 2.06035 R50 6.88258 0.00106 -0.01263 0.05352 0.04085 6.92343 R51 2.93787 0.00150 -0.00209 0.00552 0.00343 2.94130 R52 2.06936 0.00065 0.00000 0.00242 0.00242 2.07178 R53 2.68672 -0.00047 -0.00054 0.00062 0.00008 2.68679 R54 2.88418 -0.00074 0.00143 -0.00103 0.00039 2.88457 R55 2.90068 -0.00088 0.00014 -0.00012 0.00001 2.90069 R56 2.06622 0.00033 -0.00010 0.00208 0.00199 2.06820 R57 2.67955 -0.00084 -0.00022 -0.00048 -0.00071 2.67884 R58 2.67442 -0.00058 -0.00001 -0.00167 -0.00168 2.67274 R59 2.89963 -0.00067 -0.00031 0.00032 0.00000 2.89963 R60 2.06369 0.00051 -0.00021 0.00288 0.00267 2.06636 R61 2.67693 0.00046 -0.00012 0.00087 0.00075 2.67768 R62 2.90030 -0.00027 0.00099 -0.00432 -0.00332 2.89698 R63 2.07869 0.00063 0.00008 0.00234 0.00242 2.08111 R64 2.68567 0.00031 -0.00023 0.00049 0.00026 2.68593 R65 2.06452 0.00014 -0.00102 0.00469 0.00367 2.06819 R66 1.83495 -0.00036 -0.00016 -0.00120 -0.00137 1.83359 R67 1.84185 -0.00021 -0.00002 -0.00129 -0.00131 1.84054 R68 1.84211 0.00000 0.00000 -0.00101 -0.00101 1.84110 R69 2.53327 0.00233 -0.00017 0.00337 0.00320 2.53647 R70 2.29230 -0.00015 -0.00004 0.00068 0.00065 2.29295 R71 2.72352 0.00002 0.00003 -0.00177 -0.00174 2.72178 R72 2.06660 -0.00006 0.00004 -0.00016 -0.00012 2.06648 R73 2.06669 -0.00032 -0.00036 0.00111 0.00076 2.06745 R74 2.05895 0.00014 -0.00002 0.00055 0.00053 2.05948 A1 2.18645 0.00072 0.00023 0.00168 0.00192 2.18837 A2 2.16482 -0.00160 0.00125 -0.00814 -0.00688 2.15795 A3 1.92686 0.00086 -0.00102 0.00570 0.00470 1.93156 A4 1.94965 -0.00047 -0.00025 0.00058 0.00032 1.94997 A5 1.90401 0.00055 -0.00042 0.00216 0.00175 1.90576 A6 1.99551 0.00101 0.00085 0.00142 0.00226 1.99777 A7 1.85447 0.00039 -0.00057 0.00221 0.00164 1.85611 A8 1.92584 0.00037 -0.00055 0.00314 0.00259 1.92843 A9 1.82466 -0.00196 0.00091 -0.01013 -0.00922 1.81545 A10 1.94070 -0.00013 -0.00022 0.00120 0.00098 1.94168 A11 1.84285 -0.00014 -0.00026 0.00221 0.00194 1.84479 A12 1.90533 0.00023 0.00135 -0.00350 -0.00215 1.90319 A13 1.87961 0.00044 -0.00071 0.00460 0.00388 1.88349 A14 1.95754 -0.00019 -0.00002 -0.00020 -0.00022 1.95732 A15 1.93450 -0.00021 -0.00019 -0.00412 -0.00431 1.93019 A16 1.91470 0.00005 -0.00064 0.00066 0.00002 1.91472 A17 1.88640 -0.00006 0.00059 -0.00040 0.00019 1.88658 A18 1.93215 0.00007 -0.00077 0.00338 0.00260 1.93475 A19 1.92448 -0.00043 0.00084 -0.00397 -0.00313 1.92135 A20 1.99096 0.00039 -0.00001 0.00134 0.00133 1.99229 A21 1.81040 -0.00005 0.00010 -0.00129 -0.00119 1.80921 A22 2.11187 -0.00016 -0.00042 0.00018 -0.00023 2.11164 A23 2.09233 0.00020 0.00012 0.00093 0.00105 2.09338 A24 2.07751 -0.00005 0.00042 -0.00133 -0.00091 2.07660 A25 2.01860 -0.00076 0.00096 -0.00138 -0.00042 2.01818 A26 2.08699 0.00261 -0.00317 0.00439 0.00122 2.08822 A27 1.86162 0.00076 0.00027 0.00214 0.00241 1.86403 A28 1.89076 -0.00013 0.00032 -0.00166 -0.00134 1.88943 A29 2.09612 0.00015 -0.00089 0.00525 0.00322 2.09934 A30 2.08851 -0.00138 0.00117 -0.00220 -0.00217 2.08634 A31 2.09736 0.00130 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0.91394 0.00012 0.00216 -0.00242 -0.00027 0.91367 D155 -0.98903 0.00065 -0.00121 0.01010 0.00888 -0.98014 D156 -3.08184 0.00015 -0.00209 0.00950 0.00741 -3.07444 D157 1.09280 0.00010 -0.00243 0.01010 0.00766 1.10046 D158 -2.84503 -0.00009 0.00218 -0.00875 -0.00658 -2.85160 D159 -0.73712 0.00002 0.00243 -0.00561 -0.00318 -0.74030 D160 1.30501 -0.00011 0.00279 -0.00848 -0.00569 1.29932 D161 -0.96119 -0.00093 -0.00240 -0.00030 -0.00271 -0.96390 D162 1.09947 -0.00043 -0.00354 0.00123 -0.00231 1.09715 D163 -3.09334 -0.00034 -0.00327 0.00290 -0.00037 -3.09371 D164 1.11190 -0.00061 -0.00262 0.00023 -0.00239 1.10951 D165 -3.11062 -0.00011 -0.00375 0.00176 -0.00200 -3.11262 D166 -1.02024 -0.00002 -0.00349 0.00344 -0.00005 -1.02030 D167 -3.13608 -0.00069 -0.00237 -0.00237 -0.00475 -3.14083 D168 -1.07542 -0.00019 -0.00351 -0.00084 -0.00436 -1.07978 D169 1.01496 -0.00009 -0.00325 0.00083 -0.00241 1.01254 D170 -0.72071 0.00024 0.00127 -0.00816 -0.00689 -0.72760 D171 1.43435 -0.00024 0.00022 -0.00573 -0.00551 1.42884 D172 -2.79742 -0.00028 0.00051 -0.00738 -0.00688 -2.80430 D173 -1.04322 -0.00127 0.00992 -0.00030 0.00962 -1.03360 D174 1.00364 0.00114 0.00596 -0.00217 0.00380 1.00743 D175 3.10558 0.00035 0.00604 -0.00246 0.00358 3.10916 D176 -3.11450 -0.00153 0.01142 -0.00454 0.00687 -3.10763 D177 -1.06765 0.00088 0.00746 -0.00642 0.00105 -1.06660 D178 1.03429 0.00009 0.00754 -0.00671 0.00083 1.03512 D179 1.08067 -0.00136 0.01042 -0.00133 0.00909 1.08976 D180 3.12753 0.00105 0.00646 -0.00320 0.00326 3.13079 D181 -1.05372 0.00026 0.00653 -0.00349 0.00305 -1.05067 D182 -0.74892 0.00011 -0.00193 0.00056 -0.00136 -0.75028 D183 -2.87788 -0.00015 -0.00098 0.00062 -0.00036 -2.87824 D184 1.33459 0.00000 -0.00203 0.00446 0.00244 1.33702 D185 -0.15939 0.00014 0.00046 -0.01165 -0.01113 -0.17053 D186 3.04338 -0.00091 -0.01692 0.02609 0.00910 3.05249 D187 -1.05856 -0.00005 -0.00183 0.00095 -0.00089 -1.05945 D188 1.10261 -0.00009 -0.00174 -0.00023 -0.00197 1.10064 D189 -3.11867 0.00009 -0.00171 0.00133 -0.00038 -3.11905 Item Value Threshold Converged? Maximum Force 0.007461 0.000450 NO RMS Force 0.001169 0.000300 NO Maximum Displacement 0.495439 0.001800 NO RMS Displacement 0.093543 0.001200 NO Predicted change in Energy=-1.072526D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:37:51 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 C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.850223 0.154080 1.577196 2 6 0 -3.207965 -1.514332 0.015384 3 6 0 -4.450680 -1.112734 -0.787569 4 6 0 -4.672536 0.402650 -0.746502 5 6 0 -4.464618 0.908272 0.656143 6 1 0 -5.305314 -1.595680 -0.277840 7 1 0 -3.950696 0.871188 -1.426705 8 1 0 -4.770453 1.921943 0.901223 9 1 0 -3.062598 -2.593412 0.020222 10 8 0 -3.384029 -1.126595 1.377646 11 8 0 -2.010479 -0.851573 -0.380025 12 8 0 -4.322422 -1.595499 -2.105778 13 1 0 -5.016847 -1.163002 -2.632494 14 8 0 -5.936037 0.745656 -1.308459 15 1 0 -6.631543 0.446098 -0.699382 16 6 0 -3.443600 0.663501 2.941144 17 8 0 -4.001390 0.163232 4.035568 18 8 0 -2.626265 1.565298 3.027354 19 6 0 -5.019550 -0.861072 3.951075 20 1 0 -5.840063 -0.533403 3.307698 21 1 0 -4.588355 -1.792395 3.579853 22 1 0 -5.374763 -0.987925 4.972615 23 6 0 -0.367206 -0.108386 -1.888759 24 6 0 0.989654 -1.013396 -0.073253 25 6 0 0.989469 -2.259221 -0.965075 26 6 0 -0.469778 -2.559118 -1.409554 27 6 0 -1.323461 -1.272841 -1.576714 28 1 0 0.217944 -0.373448 -2.778693 29 1 0 1.346545 -3.097605 -0.352612 30 1 0 -0.389316 -3.013817 -2.407055 31 1 0 -2.048679 -1.397694 -2.383072 32 1 0 0.323288 -1.220012 0.774253 33 8 0 0.509212 0.141946 -0.785120 34 8 0 2.198981 -0.664493 0.535563 35 8 0 1.785159 -2.094983 -2.125520 36 1 0 2.698783 -2.350811 -1.884102 37 8 0 -1.136972 -3.416058 -0.496949 38 1 0 -0.772961 -4.309229 -0.594845 39 6 0 -1.155498 1.149589 -2.247579 40 8 0 -0.994185 2.179416 -1.383941 41 8 0 -1.878846 1.187748 -3.213959 42 6 0 -1.686476 3.402010 -1.745190 43 1 0 -1.516953 3.643635 -2.795065 44 1 0 -2.759354 3.287497 -1.568707 45 1 0 -1.268913 4.174301 -1.098710 46 6 0 3.798073 1.145311 0.343877 47 6 0 5.274207 0.048746 1.863235 48 6 0 4.935409 -1.322021 1.261258 49 6 0 4.464001 -1.168210 -0.190829 50 6 0 3.285013 -0.191293 -0.266745 51 1 0 4.650572 1.489600 -0.253344 52 1 0 4.122873 -1.765892 1.843014 53 1 0 5.286390 -0.749234 -0.791615 54 1 0 2.960522 -0.047772 -1.302074 55 1 0 5.406616 -0.019082 2.947523 56 8 0 4.206232 0.965413 1.693887 57 8 0 6.464093 0.475278 1.228703 58 1 0 6.857550 1.193766 1.748738 59 8 0 6.025421 -2.225254 1.323193 60 1 0 6.821100 -1.715351 1.087576 61 8 0 4.093707 -2.436344 -0.715139 62 1 0 4.779727 -3.062816 -0.421694 63 6 0 2.693726 2.199047 0.354259 64 8 0 2.514671 2.958287 -0.738036 65 8 0 1.916541 2.318729 1.278348 66 6 0 3.436555 2.973547 -1.844550 67 1 0 4.428462 3.306018 -1.526111 68 1 0 3.497671 1.994623 -2.329223 69 1 0 3.022568 3.697436 -2.546209 70 19 0 -0.580228 1.648901 1.275683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1411490 0.0569384 0.0557930 Leave Link 202 at Thu Oct 23 02:37:52 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5984.1494048799 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= 70 NActive= 70 NUniq= 70 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 02:37:52 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= 668 RedAO= T EigKep= 1.03D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 644 644 650 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:37:53 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:37:53 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= -0.005877 0.002860 0.003343 Rot= 0.999999 0.001015 0.000655 0.001022 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= -2771.82109814408 Leave Link 401 at Thu Oct 23 02:38:05 2014, MaxMem= 1048576000 cpu: 95.9 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 870000000 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= -2771.96834591006 DIIS: error= 2.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.96834591006 IErMin= 1 ErrMin= 2.59D-03 ErrMax= 2.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-02 BMatP= 1.99D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.928 Goal= None Shift= 0.000 GapD= 0.928 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.77D-04 MaxDP=4.47D-02 OVMax= 3.46D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.77D-04 CP: 9.99D-01 E= -2772.00434772183 Delta-E= -0.036001811761 Rises=F Damp=F DIIS: error= 4.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00434772183 IErMin= 2 ErrMin= 4.62D-04 ErrMax= 4.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-04 BMatP= 1.99D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.62D-03 Coeff-Com: -0.329D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.327D-01 0.103D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=9.65D-03 DE=-3.60D-02 OVMax= 1.90D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.05D-04 CP: 1.00D+00 1.02D+00 E= -2772.00336286587 Delta-E= 0.000984855960 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00434772183 IErMin= 2 ErrMin= 4.62D-04 ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-03 BMatP= 6.64D-04 IDIUse=3 WtCom= 2.32D-01 WtEn= 7.68D-01 Coeff-Com: -0.499D-01 0.694D+00 0.355D+00 Coeff-En: 0.000D+00 0.695D+00 0.305D+00 Coeff: -0.116D-01 0.695D+00 0.317D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.28D-05 MaxDP=6.62D-03 DE= 9.85D-04 OVMax= 1.15D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 9.99D-01 1.05D+00 4.55D-01 E= -2772.00514109890 Delta-E= -0.001778233034 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00514109890 IErMin= 4 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 6.64D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.183D-01 0.195D+00 0.110D+00 0.713D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.183D-01 0.195D+00 0.110D+00 0.713D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=6.76D-04 DE=-1.78D-03 OVMax= 1.13D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.93D-06 CP: 9.99D-01 1.06D+00 4.39D-01 7.91D-01 E= -2772.00515138988 Delta-E= -0.000010290982 Rises=F Damp=F DIIS: error= 9.47D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00515138988 IErMin= 5 ErrMin= 9.47D-05 ErrMax= 9.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-06 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-02 0.541D-01 0.351D-01 0.433D+00 0.484D+00 Coeff: -0.643D-02 0.541D-01 0.351D-01 0.433D+00 0.484D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=4.40D-04 DE=-1.03D-05 OVMax= 6.64D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.10D-06 CP: 9.99D-01 1.06D+00 4.45D-01 8.60D-01 6.67D-01 E= -2772.00515818674 Delta-E= -0.000006796854 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00515818674 IErMin= 6 ErrMin= 3.46D-05 ErrMax= 3.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-07 BMatP= 9.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.811D-03-0.101D-03 0.424D-02 0.142D+00 0.276D+00 0.579D+00 Coeff: -0.811D-03-0.101D-03 0.424D-02 0.142D+00 0.276D+00 0.579D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=1.97D-04 DE=-6.80D-06 OVMax= 2.54D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 9.99D-01 1.06D+00 4.46D-01 8.82D-01 7.17D-01 CP: 6.88D-01 E= -2772.00515882157 Delta-E= -0.000000634838 Rises=F Damp=F DIIS: error= 9.82D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00515882157 IErMin= 7 ErrMin= 9.82D-06 ErrMax= 9.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 9.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-03-0.750D-02-0.170D-02 0.308D-01 0.106D+00 0.358D+00 Coeff-Com: 0.514D+00 Coeff: 0.307D-03-0.750D-02-0.170D-02 0.308D-01 0.106D+00 0.358D+00 Coeff: 0.514D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.76D-07 MaxDP=6.21D-05 DE=-6.35D-07 OVMax= 1.32D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.78D-07 CP: 9.99D-01 1.06D+00 4.49D-01 8.83D-01 7.30D-01 CP: 7.51D-01 6.01D-01 E= -2772.00515895646 Delta-E= -0.000000134885 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00515895646 IErMin= 8 ErrMin= 1.75D-06 ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 1.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-03-0.461D-02-0.163D-02-0.125D-02 0.235D-01 0.125D+00 Coeff-Com: 0.279D+00 0.580D+00 Coeff: 0.302D-03-0.461D-02-0.163D-02-0.125D-02 0.235D-01 0.125D+00 Coeff: 0.279D+00 0.580D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=1.78D-05 DE=-1.35D-07 OVMax= 3.64D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 9.99D-01 1.06D+00 4.48D-01 8.84D-01 7.35D-01 CP: 7.65D-01 6.69D-01 7.44D-01 E= -2772.00515896750 Delta-E= -0.000000011038 Rises=F Damp=F DIIS: error= 6.86D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00515896750 IErMin= 9 ErrMin= 6.86D-07 ErrMax= 6.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 1.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.138D-02-0.589D-03-0.409D-02-0.113D-02 0.195D-01 Coeff-Com: 0.739D-01 0.299D+00 0.615D+00 Coeff: 0.112D-03-0.138D-02-0.589D-03-0.409D-02-0.113D-02 0.195D-01 Coeff: 0.739D-01 0.299D+00 0.615D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.16D-08 MaxDP=4.91D-06 DE=-1.10D-08 OVMax= 6.51D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.01D-08 CP: 9.99D-01 1.06D+00 4.48D-01 8.84D-01 7.36D-01 CP: 7.69D-01 6.79D-01 8.19D-01 7.58D-01 E= -2772.00515896841 Delta-E= -0.000000000913 Rises=F Damp=F DIIS: error= 4.07D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00515896841 IErMin=10 ErrMin= 4.07D-07 ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-04-0.193D-03-0.112D-03-0.205D-02-0.348D-02-0.418D-02 Coeff-Com: 0.805D-02 0.103D+00 0.356D+00 0.542D+00 Coeff: 0.252D-04-0.193D-03-0.112D-03-0.205D-02-0.348D-02-0.418D-02 Coeff: 0.805D-02 0.103D+00 0.356D+00 0.542D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=3.38D-06 DE=-9.13D-10 OVMax= 3.97D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.07D-08 CP: 9.99D-01 1.06D+00 4.48D-01 8.84D-01 7.36D-01 CP: 7.69D-01 6.81D-01 8.36D-01 8.12D-01 7.19D-01 E= -2772.00515896852 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2772.00515896852 IErMin=11 ErrMin= 2.21D-07 ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-11 BMatP= 2.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-05 0.105D-03 0.288D-04-0.621D-03-0.201D-02-0.575D-02 Coeff-Com: -0.629D-02 0.200D-01 0.136D+00 0.361D+00 0.497D+00 Coeff: -0.198D-05 0.105D-03 0.288D-04-0.621D-03-0.201D-02-0.575D-02 Coeff: -0.629D-02 0.200D-01 0.136D+00 0.361D+00 0.497D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=1.10D-06 DE=-1.13D-10 OVMax= 1.61D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.71D-09 CP: 9.99D-01 1.06D+00 4.48D-01 8.85D-01 7.36D-01 CP: 7.70D-01 6.82D-01 8.42D-01 8.32D-01 7.67D-01 CP: 5.91D-01 E= -2772.00515896845 Delta-E= 0.000000000071 Rises=F Damp=F DIIS: error= 3.14D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2772.00515896852 IErMin=12 ErrMin= 3.14D-08 ErrMax= 3.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 5.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-05 0.739D-04 0.271D-04-0.130D-03-0.715D-03-0.269D-02 Coeff-Com: -0.411D-02-0.331D-03 0.344D-01 0.128D+00 0.255D+00 0.590D+00 Coeff: -0.351D-05 0.739D-04 0.271D-04-0.130D-03-0.715D-03-0.269D-02 Coeff: -0.411D-02-0.331D-03 0.344D-01 0.128D+00 0.255D+00 0.590D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.32D-09 MaxDP=2.12D-07 DE= 7.09D-11 OVMax= 3.10D-07 SCF Done: E(RB3LYP) = -2772.00515897 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0072 KE= 2.752249595525D+03 PE=-1.844919674169D+04 EE= 6.940792582319D+03 Leave Link 502 at Thu Oct 23 02:41:32 2014, MaxMem= 1048576000 cpu: 1647.7 (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 02:41:32 2014, MaxMem= 1048576000 cpu: 3.4 (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 02:41:33 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 02:42:27 2014, MaxMem= 1048576000 cpu: 432.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.92051545D-01 2.91179852D-01 3.23830730D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002313075 -0.001989507 0.000785315 2 6 0.000127818 -0.000007406 0.000724686 3 6 -0.000111641 0.000314089 0.000702086 4 6 -0.000015939 -0.000209153 0.000107818 5 6 0.000555820 0.000773416 0.000531313 6 1 0.000222785 0.000204172 -0.000010488 7 1 0.000073358 -0.000135860 0.000401030 8 1 0.000475828 -0.000379989 -0.000095367 9 1 -0.000368252 0.000994447 -0.000045632 10 8 -0.001422561 -0.000457018 -0.000062150 11 8 0.001399193 -0.000933112 -0.001269362 12 8 0.000242187 -0.000497314 -0.000679447 13 1 -0.000305708 0.000102344 -0.000212930 14 8 0.000159881 -0.000128089 -0.000166619 15 1 -0.000404808 -0.000147722 0.000190897 16 6 -0.008039468 0.005747782 -0.000842278 17 8 0.001855437 -0.001913918 -0.000075205 18 8 0.003394586 -0.001452846 0.000375432 19 6 0.000427261 -0.000307073 0.000192287 20 1 0.000018548 0.000063368 -0.000176159 21 1 -0.000232581 -0.000061085 -0.000028370 22 1 -0.000105284 0.000027187 -0.000058690 23 6 0.000450546 -0.000090345 -0.001596934 24 6 -0.000977337 0.000053198 -0.000269419 25 6 -0.000611876 -0.000060547 0.000202050 26 6 0.000939566 -0.000067598 -0.001661580 27 6 -0.000993689 0.002044294 0.000464497 28 1 -0.000031044 -0.000178296 0.000533566 29 1 0.000013169 -0.000054844 -0.000384676 30 1 0.000047668 -0.000279870 0.000725395 31 1 0.000969176 0.000612063 -0.000010944 32 1 -0.000340383 -0.000083174 0.000034153 33 8 -0.000721151 -0.000794463 0.000379534 34 8 0.001523716 0.000150678 -0.000332678 35 8 -0.000747685 0.000108446 -0.000343251 36 1 0.000171560 -0.000516718 0.000385723 37 8 0.000737402 0.000060439 0.000493089 38 1 0.000130887 -0.000505521 -0.000098548 39 6 -0.002739947 -0.001372236 0.002399901 40 8 0.000816246 0.000156803 -0.002770423 41 8 0.000799197 0.000659539 -0.000844918 42 6 -0.000962883 0.000121131 0.000421214 43 1 0.000412088 -0.000554721 -0.000021734 44 1 0.000136099 0.000291179 -0.000492808 45 1 -0.000012264 0.000054566 -0.000088285 46 6 0.001285973 0.000500350 0.000892137 47 6 0.000031547 -0.000044869 0.000034905 48 6 -0.000420465 0.000263066 -0.000092812 49 6 0.000410057 0.000855123 0.000257026 50 6 -0.000522184 0.000653608 0.000102878 51 1 -0.000190210 -0.000637391 0.000223878 52 1 0.000243002 0.000128707 -0.000405198 53 1 -0.000083047 0.000070639 0.000317742 54 1 0.000590276 0.000012173 0.000965651 55 1 -0.000081401 -0.000134819 -0.000316115 56 8 -0.000046629 -0.000165246 -0.000380912 57 8 -0.000167441 -0.000660960 -0.000184071 58 1 0.000159814 0.000296411 0.000094368 59 8 -0.000186211 -0.000342185 0.000225804 60 1 0.000417208 0.000198595 -0.000132282 61 8 -0.000155376 0.000257369 0.000109892 62 1 0.000305720 -0.000662380 -0.000023997 63 6 -0.003165769 -0.002371489 -0.001132876 64 8 0.000824240 0.000834165 -0.000096571 65 8 0.002115337 0.001353223 0.000545205 66 6 -0.000309061 0.000007418 -0.000172493 67 1 0.000101370 0.000105742 -0.000119150 68 1 0.000103274 0.000472170 -0.000038509 69 1 0.000135428 -0.000050797 -0.000100736 70 19 -0.000664047 -0.000299341 0.002015145 ------------------------------------------------------------------- Cartesian Forces: Max 0.008039468 RMS 0.001045006 Leave Link 716 at Thu Oct 23 02:42:27 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 0.002897464 RMS 0.000702830 Search for a local minimum. Step number 16 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .70283D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 DE= -3.36D-04 DEPred=-1.07D-03 R= 3.13D-01 Trust test= 3.13D-01 RLast= 3.09D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 1 1 0 -1 0 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00405 0.00508 0.00514 0.00535 Eigenvalues --- 0.00608 0.00631 0.00786 0.00816 0.00832 Eigenvalues --- 0.01052 0.01133 0.01245 0.01344 0.01420 Eigenvalues --- 0.01510 0.01541 0.01547 0.01557 0.01564 Eigenvalues --- 0.01588 0.01599 0.01614 0.01627 0.01642 Eigenvalues --- 0.01690 0.01825 0.01979 0.02073 0.02278 Eigenvalues --- 0.02367 0.02388 0.02649 0.02762 0.02906 Eigenvalues --- 0.03178 0.03193 0.03422 0.03860 0.03967 Eigenvalues --- 0.04099 0.04489 0.04599 0.04717 0.04816 Eigenvalues --- 0.04849 0.04913 0.04972 0.05067 0.05099 Eigenvalues --- 0.05150 0.05248 0.05354 0.05405 0.05511 Eigenvalues --- 0.05686 0.05766 0.05990 0.06010 0.06442 Eigenvalues --- 0.06537 0.06619 0.06795 0.06817 0.06892 Eigenvalues --- 0.07083 0.07148 0.07465 0.07568 0.07644 Eigenvalues --- 0.07771 0.08575 0.08744 0.09047 0.09230 Eigenvalues --- 0.09325 0.09946 0.10096 0.10101 0.10285 Eigenvalues --- 0.10656 0.10828 0.10866 0.11489 0.11772 Eigenvalues --- 0.12266 0.13457 0.13519 0.14669 0.15054 Eigenvalues --- 0.15228 0.15492 0.15579 0.15957 0.15983 Eigenvalues --- 0.15995 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16033 0.16094 Eigenvalues --- 0.16158 0.16501 0.16637 0.17509 0.18121 Eigenvalues --- 0.18171 0.18340 0.19105 0.19416 0.19472 Eigenvalues --- 0.19733 0.20158 0.20252 0.20867 0.21680 Eigenvalues --- 0.23044 0.23390 0.23768 0.24112 0.24858 Eigenvalues --- 0.24965 0.24983 0.25025 0.25105 0.25390 Eigenvalues --- 0.25754 0.26079 0.26185 0.26370 0.26713 Eigenvalues --- 0.26903 0.27150 0.27388 0.27773 0.28080 Eigenvalues --- 0.29371 0.29529 0.31302 0.31357 0.31503 Eigenvalues --- 0.31527 0.31534 0.31565 0.31573 0.31621 Eigenvalues --- 0.31731 0.31790 0.31910 0.31986 0.32084 Eigenvalues --- 0.32304 0.32815 0.33556 0.33884 0.33973 Eigenvalues --- 0.34033 0.34132 0.34187 0.34208 0.34231 Eigenvalues --- 0.34406 0.34413 0.36341 0.39091 0.39619 Eigenvalues --- 0.40108 0.40898 0.41621 0.42166 0.42435 Eigenvalues --- 0.42574 0.43405 0.43642 0.44106 0.44142 Eigenvalues --- 0.44347 0.44591 0.44717 0.44832 0.45242 Eigenvalues --- 0.45700 0.45836 0.47482 0.51489 0.54357 Eigenvalues --- 0.55134 0.56284 0.56752 0.57621 0.57745 Eigenvalues --- 0.57822 0.58040 0.58174 0.94424 0.98333 Eigenvalues --- 0.99178 1.01366 1.32057 2.46561 RFO step: Lambda=-8.15598241D-04 EMin= 2.70822630D-03 Quartic linear search produced a step of -0.40072. Iteration 1 RMS(Cart)= 0.04913706 RMS(Int)= 0.00062199 Iteration 2 RMS(Cart)= 0.00135082 RMS(Int)= 0.00010457 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00010457 ITry= 1 IFail=0 DXMaxC= 2.82D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53155 -0.00073 -0.00046 0.00037 -0.00008 2.53146 R2 2.60295 -0.00004 0.00025 -0.00089 -0.00063 2.60231 R3 2.85668 -0.00057 -0.00005 -0.00174 -0.00178 2.85490 R4 2.89711 -0.00028 -0.00102 0.00045 -0.00058 2.89654 R5 2.05761 -0.00103 -0.00182 0.00098 -0.00084 2.05677 R6 2.69715 0.00059 0.00015 0.00140 0.00155 2.69870 R7 2.69216 0.00115 0.00123 -0.00054 0.00069 2.69285 R8 2.89523 -0.00014 -0.00038 -0.00057 -0.00095 2.89427 R9 2.09023 -0.00027 -0.00045 -0.00013 -0.00058 2.08965 R10 2.66390 0.00096 0.00010 0.00081 0.00091 2.66481 R11 2.84484 0.00015 0.00086 -0.00129 -0.00043 2.84440 R12 2.07290 -0.00026 -0.00125 0.00144 0.00019 2.07309 R13 2.69237 0.00014 0.00024 0.00046 0.00070 2.69307 R14 2.05375 -0.00051 -0.00051 -0.00014 -0.00064 2.05311 R15 2.72640 0.00000 0.00206 -0.00423 -0.00217 2.72423 R16 1.83869 0.00038 0.00061 0.00009 0.00070 1.83939 R17 1.83648 0.00046 0.00058 0.00017 0.00075 1.83723 R18 2.50641 -0.00011 -0.00005 0.00008 0.00003 2.50644 R19 2.30570 0.00122 -0.00041 0.00135 0.00094 2.30664 R20 2.73390 0.00013 0.00069 -0.00053 0.00016 2.73406 R21 2.06538 0.00011 -0.00014 0.00051 0.00036 2.06574 R22 2.06240 -0.00003 0.00007 -0.00026 -0.00020 2.06220 R23 2.05782 -0.00002 -0.00014 0.00014 0.00001 2.05782 R24 2.90782 -0.00171 -0.00256 0.00108 -0.00145 2.90637 R25 2.07409 -0.00041 -0.00022 -0.00113 -0.00135 2.07274 R26 2.70488 0.00062 -0.00198 0.00443 0.00243 2.70731 R27 2.88619 0.00023 0.00090 -0.00343 -0.00253 2.88365 R28 2.89531 0.00055 0.00107 -0.00300 -0.00192 2.89339 R29 2.07440 0.00025 0.00010 -0.00096 -0.00086 2.07354 R30 2.72042 0.00005 -0.00071 0.00223 0.00150 2.72191 R31 2.64215 0.00290 0.00031 0.00173 0.00204 2.64419 R32 2.93784 -0.00104 -0.00042 -0.00105 -0.00148 2.93636 R33 2.07483 -0.00017 -0.00031 -0.00036 -0.00067 2.07416 R34 2.67697 -0.00040 -0.00032 0.00064 0.00032 2.67729 R35 2.93439 0.00095 -0.00125 0.00519 0.00395 2.93834 R36 2.07718 -0.00054 -0.00089 0.00002 -0.00087 2.07631 R37 2.68071 0.00011 -0.00027 0.00134 0.00107 2.68178 R38 2.06296 -0.00071 -0.00069 -0.00064 -0.00133 2.06163 R39 2.70375 0.00106 0.00152 -0.00412 -0.00260 2.70115 R40 1.85004 0.00039 0.00094 -0.00018 0.00077 1.85081 R41 1.83200 0.00052 0.00055 0.00027 0.00083 1.83283 R42 2.55808 -0.00130 -0.00086 0.00032 -0.00057 2.55751 R43 2.28225 0.00022 0.00028 -0.00073 -0.00045 2.28180 R44 6.81183 0.00066 -0.00821 0.03214 0.02397 6.83580 R45 2.74141 -0.00011 0.00006 0.00000 0.00004 2.74145 R46 5.18433 0.00103 -0.00772 0.04689 0.03910 5.22344 R47 2.06089 -0.00004 -0.00030 0.00020 -0.00010 2.06079 R48 2.06606 -0.00024 -0.00028 0.00013 -0.00014 2.06592 R49 2.06035 -0.00002 -0.00020 0.00010 -0.00009 2.06025 R50 6.92343 0.00032 -0.01637 0.06913 0.05279 6.97622 R51 2.94130 0.00044 -0.00138 0.00242 0.00105 2.94235 R52 2.07178 -0.00047 -0.00097 0.00059 -0.00038 2.07140 R53 2.68679 -0.00019 -0.00003 -0.00018 -0.00021 2.68658 R54 2.88457 0.00038 -0.00016 0.00083 0.00067 2.88525 R55 2.90069 -0.00091 0.00000 -0.00219 -0.00220 2.89849 R56 2.06820 -0.00032 -0.00080 0.00036 -0.00044 2.06777 R57 2.67884 -0.00010 0.00029 0.00047 0.00075 2.67959 R58 2.67274 -0.00008 0.00067 -0.00101 -0.00034 2.67240 R59 2.89963 -0.00089 0.00000 -0.00228 -0.00228 2.89735 R60 2.06636 -0.00045 -0.00107 0.00069 -0.00038 2.06598 R61 2.67768 0.00027 -0.00030 0.00122 0.00092 2.67859 R62 2.89698 0.00034 0.00133 -0.00417 -0.00284 2.89415 R63 2.08111 -0.00021 -0.00097 0.00079 -0.00018 2.08093 R64 2.68593 0.00029 -0.00010 0.00132 0.00121 2.68714 R65 2.06819 -0.00109 -0.00147 0.00022 -0.00125 2.06694 R66 1.83359 0.00033 0.00055 0.00023 0.00078 1.83437 R67 1.84054 0.00048 0.00053 0.00030 0.00083 1.84137 R68 1.84110 0.00063 0.00040 0.00067 0.00108 1.84218 R69 2.53647 0.00109 -0.00128 0.00451 0.00323 2.53970 R70 2.29295 -0.00080 -0.00026 0.00010 -0.00016 2.29279 R71 2.72178 0.00035 0.00070 -0.00011 0.00059 2.72237 R72 2.06648 0.00009 0.00005 -0.00002 0.00003 2.06651 R73 2.06745 -0.00040 -0.00030 -0.00042 -0.00072 2.06672 R74 2.05948 -0.00002 -0.00021 0.00031 0.00010 2.05958 A1 2.18837 -0.00026 -0.00077 0.00042 -0.00035 2.18802 A2 2.15795 -0.00054 0.00276 -0.00714 -0.00438 2.15356 A3 1.93156 0.00081 -0.00188 0.00714 0.00525 1.93682 A4 1.94997 0.00033 -0.00013 0.00131 0.00119 1.95116 A5 1.90576 -0.00049 -0.00070 -0.00274 -0.00346 1.90231 A6 1.99777 -0.00172 -0.00091 -0.00360 -0.00450 1.99328 A7 1.85611 -0.00029 -0.00066 0.00137 0.00071 1.85682 A8 1.92843 0.00048 -0.00104 0.00469 0.00365 1.93209 A9 1.81545 0.00186 0.00369 -0.00103 0.00265 1.81810 A10 1.94168 -0.00031 -0.00039 -0.00174 -0.00215 1.93953 A11 1.84479 0.00027 -0.00078 0.00161 0.00085 1.84563 A12 1.90319 -0.00010 0.00086 -0.00097 -0.00010 1.90309 A13 1.88349 -0.00014 -0.00156 0.00324 0.00169 1.88518 A14 1.95732 0.00033 0.00009 0.00077 0.00086 1.95818 A15 1.93019 -0.00007 0.00173 -0.00288 -0.00116 1.92903 A16 1.91472 0.00028 -0.00001 -0.00005 -0.00007 1.91465 A17 1.88658 -0.00009 -0.00008 -0.00009 -0.00017 1.88642 A18 1.93475 -0.00026 -0.00104 0.00199 0.00096 1.93571 A19 1.92135 0.00002 0.00126 -0.00380 -0.00254 1.91880 A20 1.99229 -0.00017 -0.00053 0.00157 0.00105 1.99333 A21 1.80921 0.00022 0.00048 0.00020 0.00068 1.80989 A22 2.11164 -0.00006 0.00009 -0.00059 -0.00050 2.11114 A23 2.09338 -0.00010 -0.00042 0.00084 0.00042 2.09379 A24 2.07660 0.00018 0.00036 -0.00004 0.00032 2.07693 A25 2.01818 0.00039 0.00017 -0.00160 -0.00144 2.01674 A26 2.08822 0.00096 -0.00049 0.00496 0.00447 2.09268 A27 1.86403 0.00005 -0.00097 0.00277 0.00180 1.86583 A28 1.88943 0.00020 0.00054 -0.00025 0.00029 1.88971 A29 2.09934 -0.00091 -0.00129 0.00033 -0.00212 2.09722 A30 2.08634 0.00069 0.00087 -0.00196 -0.00224 2.08409 A31 2.09693 0.00036 0.00018 0.00385 0.00285 2.09978 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D136 1.06122 0.00027 -0.00407 0.00824 0.00417 1.06539 D137 1.07118 -0.00037 0.00314 -0.00738 -0.00424 1.06694 D138 -1.01264 0.00050 0.00848 -0.01599 -0.00751 -1.02015 D139 -3.10004 0.00107 0.00580 -0.01209 -0.00629 -3.10633 D140 -1.51047 -0.00048 0.01109 -0.05182 -0.04073 -1.55120 D141 1.54639 0.00140 0.01962 -0.02164 -0.00202 1.54436 D142 0.58319 -0.00073 0.00794 -0.04592 -0.03799 0.54520 D143 -2.64314 0.00115 0.01646 -0.01575 0.00072 -2.64242 D144 2.65973 -0.00094 0.00951 -0.04884 -0.03933 2.62040 D145 -0.56659 0.00094 0.01804 -0.01867 -0.00063 -0.56722 D146 2.93274 0.00001 0.00192 -0.00352 -0.00160 2.93114 D147 0.86060 0.00012 0.00209 -0.00293 -0.00084 0.85976 D148 -1.19866 0.00005 0.00177 -0.00309 -0.00133 -1.19999 D149 0.90840 -0.00027 0.00206 -0.00371 -0.00165 0.90676 D150 -1.16373 -0.00016 0.00223 -0.00312 -0.00089 -1.16463 D151 3.06019 -0.00023 0.00191 -0.00329 -0.00138 3.05881 D152 -1.23811 -0.00015 0.00026 -0.00121 -0.00095 -1.23906 D153 2.97294 -0.00005 0.00043 -0.00062 -0.00019 2.97275 D154 0.91367 -0.00011 0.00011 -0.00078 -0.00068 0.91300 D155 -0.98014 0.00043 -0.00356 0.00803 0.00448 -0.97567 D156 -3.07444 0.00015 -0.00297 0.00728 0.00431 -3.07012 D157 1.10046 -0.00014 -0.00307 0.00559 0.00252 1.10298 D158 -2.85160 0.00010 0.00264 -0.01071 -0.00807 -2.85968 D159 -0.74030 -0.00018 0.00127 -0.00951 -0.00824 -0.74854 D160 1.29932 -0.00003 0.00228 -0.00952 -0.00724 1.29208 D161 -0.96390 -0.00067 0.00109 -0.00408 -0.00299 -0.96689 D162 1.09715 -0.00034 0.00093 -0.00348 -0.00256 1.09460 D163 -3.09371 -0.00038 0.00015 -0.00119 -0.00105 -3.09476 D164 1.10951 -0.00038 0.00096 -0.00410 -0.00314 1.10637 D165 -3.11262 -0.00005 0.00080 -0.00350 -0.00270 -3.11532 D166 -1.02030 -0.00010 0.00002 -0.00121 -0.00119 -1.02149 D167 -3.14083 -0.00034 0.00190 -0.00571 -0.00381 3.13854 D168 -1.07978 -0.00001 0.00175 -0.00512 -0.00338 -1.08316 D169 1.01254 -0.00005 0.00097 -0.00283 -0.00187 1.01068 D170 -0.72760 0.00028 0.00276 -0.00206 0.00070 -0.72690 D171 1.42884 -0.00017 0.00221 -0.00067 0.00154 1.43037 D172 -2.80430 -0.00015 0.00276 -0.00251 0.00024 -2.80405 D173 -1.03360 -0.00078 -0.00386 0.00859 0.00474 -1.02886 D174 1.00743 0.00079 -0.00152 0.00476 0.00324 1.01067 D175 3.10916 0.00014 -0.00144 0.00369 0.00226 3.11142 D176 -3.10763 -0.00086 -0.00275 0.00602 0.00326 -3.10437 D177 -1.06660 0.00070 -0.00042 0.00219 0.00177 -1.06483 D178 1.03512 0.00006 -0.00033 0.00112 0.00079 1.03591 D179 1.08976 -0.00090 -0.00364 0.00600 0.00236 1.09212 D180 3.13079 0.00066 -0.00131 0.00217 0.00086 3.13165 D181 -1.05067 0.00001 -0.00122 0.00110 -0.00012 -1.05079 D182 -0.75028 0.00017 0.00055 -0.00139 -0.00085 -0.75113 D183 -2.87824 -0.00013 0.00014 0.00085 0.00099 -2.87725 D184 1.33702 -0.00014 -0.00098 0.00187 0.00089 1.33792 D185 -0.17053 0.00049 0.00446 0.01214 0.01660 -0.15393 D186 3.05249 -0.00128 -0.00365 -0.01692 -0.02057 3.03192 D187 -1.05945 -0.00012 0.00035 0.00177 0.00212 -1.05732 D188 1.10064 0.00004 0.00079 0.00177 0.00256 1.10320 D189 -3.11905 0.00001 0.00015 0.00280 0.00295 -3.11610 Item Value Threshold Converged? Maximum Force 0.002897 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.282103 0.001800 NO RMS Displacement 0.049426 0.001200 NO Predicted change in Energy=-7.013838D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:42:27 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 C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.854723 0.158614 1.583146 2 6 0 -3.252804 -1.517691 0.014734 3 6 0 -4.465536 -1.058785 -0.802644 4 6 0 -4.620950 0.464060 -0.752284 5 6 0 -4.414818 0.948805 0.657730 6 1 0 -5.347241 -1.508965 -0.309980 7 1 0 -3.865388 0.905528 -1.413883 8 1 0 -4.679769 1.972610 0.906755 9 1 0 -3.147832 -2.600994 0.008532 10 8 0 -3.441345 -1.138957 1.378717 11 8 0 -2.027757 -0.890791 -0.355215 12 8 0 -4.338466 -1.537926 -2.122802 13 1 0 -5.005647 -1.073288 -2.657979 14 8 0 -5.857185 0.868640 -1.334501 15 1 0 -6.577377 0.595380 -0.741321 16 6 0 -3.465891 0.639139 2.961644 17 8 0 -4.010897 0.087890 4.037886 18 8 0 -2.594642 1.486144 3.077532 19 6 0 -5.045002 -0.916862 3.918169 20 1 0 -5.869842 -0.545600 3.304358 21 1 0 -4.634130 -1.834617 3.494167 22 1 0 -5.388391 -1.090025 4.936951 23 6 0 -0.388390 -0.146469 -1.861321 24 6 0 0.990971 -1.023755 -0.048956 25 6 0 0.997771 -2.270237 -0.938086 26 6 0 -0.462141 -2.595272 -1.359363 27 6 0 -1.331220 -1.318999 -1.542519 28 1 0 0.203679 -0.412279 -2.745559 29 1 0 1.379508 -3.100506 -0.330096 30 1 0 -0.389290 -3.072538 -2.346344 31 1 0 -2.049184 -1.456547 -2.352344 32 1 0 0.339243 -1.236611 0.807749 33 8 0 0.480591 0.123436 -0.754749 34 8 0 2.207117 -0.664272 0.542353 35 8 0 1.775239 -2.093150 -2.109151 36 1 0 2.697024 -2.331715 -1.879734 37 8 0 -1.106942 -3.438729 -0.417683 38 1 0 -0.736124 -4.330877 -0.502871 39 6 0 -1.191586 1.097421 -2.230347 40 8 0 -1.023338 2.143387 -1.388164 41 8 0 -1.917271 1.119591 -3.195175 42 6 0 -1.710064 3.361679 -1.773835 43 1 0 -1.538335 3.578276 -2.828744 44 1 0 -2.783766 3.259924 -1.595023 45 1 0 -1.286150 4.144730 -1.144750 46 6 0 3.795151 1.151098 0.326292 47 6 0 5.285163 0.062946 1.840984 48 6 0 4.944232 -1.309239 1.246453 49 6 0 4.463694 -1.162044 -0.202047 50 6 0 3.281491 -0.191013 -0.273054 51 1 0 4.640731 1.498738 -0.278406 52 1 0 4.135507 -1.751533 1.834314 53 1 0 5.279773 -0.742148 -0.810570 54 1 0 2.950336 -0.055270 -1.306619 55 1 0 5.422957 -0.000483 2.924635 56 8 0 4.215806 0.978933 1.673354 57 8 0 6.471115 0.485732 1.197046 58 1 0 6.864350 1.211625 1.707651 59 8 0 6.035386 -2.212107 1.304608 60 1 0 6.829854 -1.702388 1.062775 61 8 0 4.093205 -2.434331 -0.717829 62 1 0 4.783974 -3.057153 -0.425866 63 6 0 2.684833 2.199002 0.341428 64 8 0 2.521937 2.984637 -0.736739 65 8 0 1.914053 2.318437 1.270789 66 6 0 3.451058 3.020671 -1.837108 67 1 0 4.444134 3.336702 -1.505782 68 1 0 3.507325 2.054578 -2.346611 69 1 0 3.048989 3.765972 -2.523190 70 19 0 -0.595281 1.640595 1.295927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1414250 0.0568218 0.0558813 Leave Link 202 at Thu Oct 23 02:42:27 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5984.6722368746 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= 70 NActive= 70 NUniq= 70 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 02:42:27 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= 668 RedAO= T EigKep= 1.03D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 631 634 639 642 645 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:42:29 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:42:29 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= -0.004689 -0.007197 0.007770 Rot= 1.000000 -0.000311 -0.000508 -0.000216 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= -2771.82186659542 Leave Link 401 at Thu Oct 23 02:42:41 2014, MaxMem= 1048576000 cpu: 95.8 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 870000000 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= -2771.99282686109 DIIS: error= 1.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99282686109 IErMin= 1 ErrMin= 1.49D-03 ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-03 BMatP= 6.71D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.927 Goal= None Shift= 0.000 GapD= 0.927 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.30D-04 MaxDP=1.90D-02 OVMax= 1.44D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.30D-04 CP: 1.00D+00 E= -2772.00524813934 Delta-E= -0.012421278258 Rises=F Damp=F DIIS: error= 2.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00524813934 IErMin= 2 ErrMin= 2.13D-04 ErrMax= 2.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 6.71D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03 Coeff-Com: -0.498D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.496D-01 0.105D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.75D-05 MaxDP=3.54D-03 DE=-1.24D-02 OVMax= 4.79D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.60D-05 CP: 1.00D+00 1.05D+00 E= -2772.00517421857 Delta-E= 0.000073920772 Rises=F Damp=F DIIS: error= 3.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00524813934 IErMin= 2 ErrMin= 2.13D-04 ErrMax= 3.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-04 BMatP= 1.68D-04 IDIUse=3 WtCom= 3.38D-01 WtEn= 6.62D-01 Coeff-Com: -0.493D-01 0.659D+00 0.390D+00 Coeff-En: 0.000D+00 0.590D+00 0.410D+00 Coeff: -0.167D-01 0.614D+00 0.403D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.10D-05 MaxDP=2.51D-03 DE= 7.39D-05 OVMax= 4.57D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.36D-05 CP: 1.00D+00 1.07D+00 4.02D-01 E= -2772.00544667897 Delta-E= -0.000272460395 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00544667897 IErMin= 4 ErrMin= 1.60D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-05 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: -0.181D-01 0.200D+00 0.234D+00 0.584D+00 Coeff-En: 0.000D+00 0.000D+00 0.272D-01 0.973D+00 Coeff: -0.181D-01 0.199D+00 0.234D+00 0.585D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=7.94D-06 MaxDP=7.72D-04 DE=-2.72D-04 OVMax= 1.36D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.51D-06 CP: 1.00D+00 1.07D+00 4.83D-01 6.86D-01 E= -2772.00546296022 Delta-E= -0.000016281250 Rises=F Damp=F DIIS: error= 7.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00546296022 IErMin= 5 ErrMin= 7.25D-05 ErrMax= 7.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-06 BMatP= 2.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-02 0.524D-01 0.109D+00 0.394D+00 0.450D+00 Coeff: -0.595D-02 0.524D-01 0.109D+00 0.394D+00 0.450D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=2.85D-04 DE=-1.63D-05 OVMax= 4.68D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 1.07D+00 4.92D-01 7.72D-01 6.12D-01 E= -2772.00546625636 Delta-E= -0.000003296147 Rises=F Damp=F DIIS: error= 9.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00546625636 IErMin= 6 ErrMin= 9.94D-06 ErrMax= 9.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 4.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-03-0.161D-02 0.231D-01 0.115D+00 0.204D+00 0.660D+00 Coeff: -0.520D-03-0.161D-02 0.231D-01 0.115D+00 0.204D+00 0.660D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=7.84D-07 MaxDP=6.78D-05 DE=-3.30D-06 OVMax= 1.09D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.46D-07 CP: 1.00D+00 1.07D+00 4.95D-01 7.89D-01 6.35D-01 CP: 7.77D-01 E= -2772.00546633883 Delta-E= -0.000000082469 Rises=F Damp=F DIIS: error= 3.84D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00546633883 IErMin= 7 ErrMin= 3.84D-06 ErrMax= 3.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-08 BMatP= 1.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-03-0.840D-02 0.153D-03 0.205D-01 0.701D-01 0.427D+00 Coeff-Com: 0.490D+00 Coeff: 0.451D-03-0.840D-02 0.153D-03 0.205D-01 0.701D-01 0.427D+00 Coeff: 0.490D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.72D-07 MaxDP=4.01D-05 DE=-8.25D-08 OVMax= 7.47D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.18D-07 CP: 1.00D+00 1.07D+00 4.96D-01 7.90D-01 6.53D-01 CP: 8.36D-01 5.86D-01 E= -2772.00546637998 Delta-E= -0.000000041149 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00546637998 IErMin= 8 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-09 BMatP= 4.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-03-0.474D-02-0.234D-02-0.613D-03 0.181D-01 0.173D+00 Coeff-Com: 0.277D+00 0.540D+00 Coeff: 0.317D-03-0.474D-02-0.234D-02-0.613D-03 0.181D-01 0.173D+00 Coeff: 0.277D+00 0.540D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=1.16D-05 DE=-4.11D-08 OVMax= 2.34D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.00D-08 CP: 1.00D+00 1.07D+00 4.96D-01 7.92D-01 6.55D-01 CP: 8.54D-01 6.53D-01 7.49D-01 E= -2772.00546638322 Delta-E= -0.000000003234 Rises=F Damp=F DIIS: error= 3.51D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00546638322 IErMin= 9 ErrMin= 3.51D-07 ErrMax= 3.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-10 BMatP= 3.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.835D-04-0.987D-03-0.113D-02-0.361D-02-0.215D-02 0.199D-01 Coeff-Com: 0.620D-01 0.281D+00 0.645D+00 Coeff: 0.835D-04-0.987D-03-0.113D-02-0.361D-02-0.215D-02 0.199D-01 Coeff: 0.620D-01 0.281D+00 0.645D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=3.27D-06 DE=-3.23D-09 OVMax= 4.94D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.07D+00 4.96D-01 7.92D-01 6.55D-01 CP: 8.59D-01 6.58D-01 8.21D-01 8.07D-01 E= -2772.00546638351 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00546638351 IErMin=10 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-11 BMatP= 4.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.812D-05 0.277D-04-0.290D-03-0.167D-02-0.294D-02-0.867D-02 Coeff-Com: 0.809D-03 0.819D-01 0.328D+00 0.603D+00 Coeff: 0.812D-05 0.277D-04-0.290D-03-0.167D-02-0.294D-02-0.867D-02 Coeff: 0.809D-03 0.819D-01 0.328D+00 0.603D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=1.07D-06 DE=-2.98D-10 OVMax= 1.39D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.59D-09 CP: 1.00D+00 1.07D+00 4.96D-01 7.92D-01 6.56D-01 CP: 8.60D-01 6.63D-01 8.39D-01 8.59D-01 7.82D-01 E= -2772.00546638400 Delta-E= -0.000000000480 Rises=F Damp=F DIIS: error= 5.97D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2772.00546638400 IErMin=11 ErrMin= 5.97D-08 ErrMax= 5.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-12 BMatP= 4.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.476D-05 0.129D-03-0.449D-04-0.578D-03-0.147D-02-0.727D-02 Coeff-Com: -0.632D-02 0.160D-01 0.118D+00 0.349D+00 0.532D+00 Coeff: -0.476D-05 0.129D-03-0.449D-04-0.578D-03-0.147D-02-0.727D-02 Coeff: -0.632D-02 0.160D-01 0.118D+00 0.349D+00 0.532D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.65D-09 MaxDP=5.33D-07 DE=-4.80D-10 OVMax= 7.84D-07 SCF Done: E(RB3LYP) = -2772.00546638 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0072 KE= 2.752238667010D+03 PE=-1.845026153724D+04 EE= 6.941345166974D+03 Leave Link 502 at Thu Oct 23 02:45:49 2014, MaxMem= 1048576000 cpu: 1502.7 (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 02:45:50 2014, MaxMem= 1048576000 cpu: 3.4 (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 02:45:50 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 02:46:44 2014, MaxMem= 1048576000 cpu: 431.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.46072486D-01 3.76260210D-01 2.80466652D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001314716 0.000790024 0.000333002 2 6 0.001377716 0.001469714 0.000035168 3 6 -0.000498991 -0.000438988 -0.000068036 4 6 0.000516139 0.000579646 -0.000312698 5 6 0.000056365 -0.000076361 -0.000176470 6 1 0.000055404 0.000224997 0.000125363 7 1 -0.000812174 -0.000521532 0.000244002 8 1 0.000172765 -0.000224938 0.000103343 9 1 0.000385241 -0.000039959 0.000101408 10 8 -0.000780259 -0.000290303 0.000087765 11 8 0.000830710 -0.001439911 0.000126491 12 8 0.000153190 -0.000315312 -0.000498253 13 1 0.000091990 0.000111439 0.000084519 14 8 0.000158932 -0.000313061 0.000296390 15 1 -0.000121717 -0.000035700 0.000013827 16 6 0.002910764 -0.004392758 -0.000421633 17 8 0.000069527 0.000762347 -0.000381787 18 8 -0.001406426 0.001999615 0.000904900 19 6 -0.000568521 0.000018286 0.000231617 20 1 -0.000062873 -0.000049068 -0.000089734 21 1 -0.000014857 0.000271053 0.000104660 22 1 -0.000079506 0.000243598 -0.000000924 23 6 0.000509251 -0.000430233 -0.000716157 24 6 -0.000727916 -0.000096343 -0.000189832 25 6 -0.000775598 -0.000039711 0.000103711 26 6 0.000496560 -0.000358071 -0.000713782 27 6 -0.000706141 0.001916121 0.000177396 28 1 0.000153021 0.000087126 0.000155846 29 1 -0.000082061 -0.000216497 -0.000341769 30 1 0.000020103 -0.000141258 0.000391677 31 1 0.000501496 0.000295894 -0.000232070 32 1 -0.000297712 -0.000232600 0.000330071 33 8 0.000188290 -0.001094865 0.000053786 34 8 -0.000047827 0.000696349 -0.000383195 35 8 -0.000484773 0.000025566 -0.000658080 36 1 -0.000390270 -0.001173276 0.000338628 37 8 -0.000496966 0.000897239 0.000486975 38 1 -0.000058818 -0.000026080 -0.000098122 39 6 -0.000343827 -0.000444075 0.001417163 40 8 0.000075046 0.000171175 -0.001885770 41 8 0.000092110 0.000405455 -0.000996571 42 6 -0.000531296 0.000316392 0.000315261 43 1 0.000231800 -0.000359650 -0.000056627 44 1 0.000165898 0.000090078 -0.000459666 45 1 -0.000058920 0.000097418 -0.000057383 46 6 0.000161691 -0.000491088 0.000262961 47 6 -0.000116642 0.000187322 -0.000379277 48 6 -0.000256877 -0.000378374 0.000146862 49 6 0.000613540 0.000295907 -0.000038460 50 6 0.000239015 0.001305679 0.000278289 51 1 -0.000276287 -0.000861685 0.000034147 52 1 0.000234489 0.000013817 -0.000298347 53 1 0.000030389 -0.000102661 0.000284366 54 1 0.000066227 0.000453654 0.000569467 55 1 0.000020630 0.000000219 -0.000175253 56 8 -0.000123871 -0.000105538 0.000069309 57 8 0.000065511 -0.000001648 0.000122587 58 1 0.000081937 -0.000005291 -0.000081576 59 8 0.000031845 -0.000038661 0.000205665 60 1 0.000051177 0.000016678 -0.000034411 61 8 0.000473810 0.000455913 0.000193786 62 1 -0.000040690 -0.000414842 -0.000237288 63 6 0.000154984 0.001413796 0.000052654 64 8 -0.000222143 -0.000239955 0.000340361 65 8 0.000534381 0.000132944 -0.000811854 66 6 -0.000342901 -0.000245949 0.000029141 67 1 0.000048056 0.000072632 0.000137441 68 1 0.000097072 0.000037617 -0.000107504 69 1 -0.000141943 -0.000079736 0.000044783 70 19 0.000066446 -0.000139727 0.001567740 ------------------------------------------------------------------- Cartesian Forces: Max 0.004392758 RMS 0.000626278 Leave Link 716 at Thu Oct 23 02:46:44 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 0.005220825 RMS 0.000658477 Search for a local minimum. Step number 17 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .65848D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -3.07D-04 DEPred=-7.01D-04 R= 4.38D-01 Trust test= 4.38D-01 RLast= 2.33D-01 DXMaxT set to 8.49D-01 ITU= 0 0 1 0 1 1 1 0 -1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00251 0.00414 0.00464 0.00508 0.00536 Eigenvalues --- 0.00588 0.00623 0.00773 0.00817 0.00988 Eigenvalues --- 0.01028 0.01155 0.01263 0.01312 0.01449 Eigenvalues --- 0.01522 0.01537 0.01547 0.01558 0.01580 Eigenvalues --- 0.01596 0.01607 0.01624 0.01639 0.01688 Eigenvalues --- 0.01791 0.01868 0.01975 0.02042 0.02253 Eigenvalues --- 0.02366 0.02427 0.02635 0.02866 0.03108 Eigenvalues --- 0.03159 0.03358 0.03445 0.03971 0.04052 Eigenvalues --- 0.04475 0.04545 0.04640 0.04760 0.04826 Eigenvalues --- 0.04893 0.04919 0.04991 0.05066 0.05151 Eigenvalues --- 0.05186 0.05268 0.05383 0.05428 0.05530 Eigenvalues --- 0.05712 0.05809 0.05997 0.06055 0.06458 Eigenvalues --- 0.06549 0.06648 0.06789 0.06796 0.06880 Eigenvalues --- 0.07085 0.07169 0.07486 0.07589 0.07686 Eigenvalues --- 0.07973 0.08551 0.08717 0.09063 0.09225 Eigenvalues --- 0.09308 0.09978 0.10074 0.10088 0.10283 Eigenvalues --- 0.10670 0.10814 0.10857 0.11605 0.11817 Eigenvalues --- 0.12242 0.13217 0.13790 0.14653 0.15056 Eigenvalues --- 0.15222 0.15504 0.15578 0.15968 0.15987 Eigenvalues --- 0.15994 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16022 0.16034 0.16093 Eigenvalues --- 0.16158 0.16487 0.16622 0.17492 0.18092 Eigenvalues --- 0.18251 0.18323 0.19048 0.19431 0.19659 Eigenvalues --- 0.19834 0.20155 0.20815 0.21022 0.22071 Eigenvalues --- 0.23390 0.23699 0.24015 0.24080 0.24852 Eigenvalues --- 0.24978 0.25014 0.25046 0.25215 0.25432 Eigenvalues --- 0.25737 0.26163 0.26284 0.26596 0.26735 Eigenvalues --- 0.26902 0.27073 0.27476 0.27966 0.29188 Eigenvalues --- 0.29335 0.30248 0.31302 0.31356 0.31503 Eigenvalues --- 0.31528 0.31536 0.31567 0.31588 0.31628 Eigenvalues --- 0.31786 0.31867 0.31982 0.32079 0.32140 Eigenvalues --- 0.32453 0.33378 0.33566 0.33964 0.33982 Eigenvalues --- 0.34033 0.34160 0.34191 0.34216 0.34329 Eigenvalues --- 0.34409 0.34425 0.36337 0.39089 0.39579 Eigenvalues --- 0.40137 0.40890 0.41722 0.42117 0.42512 Eigenvalues --- 0.42833 0.43407 0.43655 0.44119 0.44195 Eigenvalues --- 0.44393 0.44605 0.44745 0.44831 0.45239 Eigenvalues --- 0.45751 0.45930 0.47645 0.51421 0.54346 Eigenvalues --- 0.55291 0.56307 0.56764 0.57622 0.57744 Eigenvalues --- 0.57824 0.58041 0.58173 0.94242 0.97917 Eigenvalues --- 0.99101 1.01458 1.30814 2.48764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-2.84428812D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 3.07D-04 SmlDif= 1.00D-05 RMS Error= 0.1356581764D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.64735 0.35265 Iteration 1 RMS(Cart)= 0.03550966 RMS(Int)= 0.00033883 Iteration 2 RMS(Cart)= 0.00084064 RMS(Int)= 0.00003005 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00003005 ITry= 1 IFail=0 DXMaxC= 2.08D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53146 -0.00005 0.00003 -0.00015 -0.00012 2.53134 R2 2.60231 -0.00059 0.00022 -0.00078 -0.00056 2.60175 R3 2.85490 0.00017 0.00063 -0.00118 -0.00055 2.85434 R4 2.89654 0.00012 0.00020 -0.00014 0.00006 2.89660 R5 2.05677 0.00008 0.00029 -0.00063 -0.00033 2.05644 R6 2.69870 0.00020 -0.00055 0.00071 0.00016 2.69886 R7 2.69285 0.00005 -0.00024 0.00053 0.00028 2.69313 R8 2.89427 -0.00021 0.00034 -0.00010 0.00023 2.89451 R9 2.08965 -0.00008 0.00020 -0.00035 -0.00014 2.08951 R10 2.66481 0.00048 -0.00032 0.00093 0.00061 2.66542 R11 2.84440 0.00031 0.00015 0.00031 0.00046 2.84486 R12 2.07309 -0.00092 -0.00007 -0.00057 -0.00064 2.07245 R13 2.69307 -0.00026 -0.00025 0.00014 -0.00010 2.69296 R14 2.05311 -0.00023 0.00023 -0.00060 -0.00037 2.05273 R15 2.72423 -0.00033 0.00077 -0.00161 -0.00084 2.72339 R16 1.83939 -0.00005 -0.00025 0.00021 -0.00003 1.83935 R17 1.83723 0.00011 -0.00026 0.00032 0.00006 1.83728 R18 2.50644 -0.00035 -0.00001 -0.00029 -0.00030 2.50614 R19 2.30664 0.00047 -0.00033 0.00103 0.00070 2.30734 R20 2.73406 0.00017 -0.00006 0.00023 0.00017 2.73423 R21 2.06574 0.00008 -0.00013 0.00035 0.00022 2.06596 R22 2.06220 -0.00027 0.00007 -0.00055 -0.00048 2.06172 R23 2.05782 -0.00001 0.00000 0.00001 0.00001 2.05783 R24 2.90637 -0.00003 0.00051 -0.00234 -0.00184 2.90453 R25 2.07274 -0.00007 0.00047 -0.00094 -0.00046 2.07228 R26 2.70731 -0.00011 -0.00086 0.00032 -0.00054 2.70677 R27 2.88365 0.00032 0.00089 -0.00183 -0.00093 2.88272 R28 2.89339 0.00120 0.00068 0.00065 0.00133 2.89472 R29 2.07354 0.00048 0.00030 0.00028 0.00058 2.07412 R30 2.72191 -0.00064 -0.00053 0.00050 -0.00003 2.72188 R31 2.64419 0.00179 -0.00072 0.00168 0.00096 2.64515 R32 2.93636 -0.00133 0.00052 -0.00211 -0.00157 2.93479 R33 2.07416 -0.00006 0.00024 -0.00030 -0.00006 2.07410 R34 2.67729 -0.00035 -0.00011 -0.00005 -0.00016 2.67712 R35 2.93834 -0.00085 -0.00139 0.00313 0.00174 2.94008 R36 2.07631 -0.00029 0.00031 -0.00077 -0.00046 2.07585 R37 2.68178 -0.00001 -0.00038 0.00058 0.00020 2.68198 R38 2.06163 -0.00019 0.00047 -0.00093 -0.00046 2.06117 R39 2.70115 0.00117 0.00092 -0.00176 -0.00084 2.70030 R40 1.85081 0.00000 -0.00027 0.00058 0.00031 1.85112 R41 1.83283 0.00001 -0.00029 0.00036 0.00006 1.83289 R42 2.55751 -0.00068 0.00020 -0.00076 -0.00056 2.55695 R43 2.28180 0.00075 0.00016 0.00009 0.00025 2.28205 R44 6.83580 0.00049 -0.00845 0.03498 0.02651 6.86231 R45 2.74145 -0.00012 -0.00002 0.00045 0.00043 2.74189 R46 5.22344 0.00074 -0.01379 0.05797 0.04419 5.26763 R47 2.06079 0.00002 0.00004 -0.00005 -0.00002 2.06077 R48 2.06592 -0.00025 0.00005 -0.00033 -0.00028 2.06564 R49 2.06025 0.00002 0.00003 -0.00003 0.00000 2.06025 R50 6.97622 0.00046 -0.01862 0.07391 0.05530 7.03151 R51 2.94235 -0.00022 -0.00037 -0.00061 -0.00098 2.94137 R52 2.07140 -0.00051 0.00013 -0.00105 -0.00091 2.07049 R53 2.68658 -0.00012 0.00007 0.00012 0.00019 2.68678 R54 2.88525 0.00066 -0.00024 0.00179 0.00155 2.88680 R55 2.89849 -0.00014 0.00077 -0.00097 -0.00020 2.89830 R56 2.06777 -0.00017 0.00015 -0.00026 -0.00010 2.06766 R57 2.67959 -0.00007 -0.00026 0.00022 -0.00005 2.67954 R58 2.67240 0.00010 0.00012 -0.00009 0.00003 2.67243 R59 2.89735 -0.00027 0.00080 -0.00134 -0.00054 2.89681 R60 2.06598 -0.00034 0.00013 -0.00045 -0.00032 2.06566 R61 2.67859 0.00009 -0.00032 0.00062 0.00029 2.67889 R62 2.89415 0.00095 0.00100 -0.00051 0.00048 2.89463 R63 2.08093 -0.00017 0.00006 -0.00023 -0.00017 2.08076 R64 2.68714 -0.00013 -0.00043 0.00108 0.00066 2.68779 R65 2.06694 -0.00050 0.00044 -0.00100 -0.00056 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-0.00065 -0.00848 0.02301 0.01453 0.49047 D99 2.59944 -0.00027 -0.00810 0.02304 0.01494 2.61437 D100 1.52004 0.00098 0.00081 0.00976 0.01057 1.53061 D101 -2.66074 0.00078 0.00060 0.01171 0.01232 -2.64842 D102 -0.57738 0.00018 -0.00022 0.01065 0.01043 -0.56695 D103 -1.58020 -0.00157 0.00620 -0.01313 -0.00694 -1.58714 D104 0.43093 0.00007 0.00675 -0.01442 -0.00769 0.42324 D105 2.53640 -0.00016 0.00803 -0.01717 -0.00915 2.52725 D106 2.68392 -0.00140 0.00714 -0.01865 -0.01151 2.67240 D107 -1.58814 0.00025 0.00768 -0.01994 -0.01226 -1.60040 D108 0.51733 0.00002 0.00896 -0.02268 -0.01372 0.50361 D109 0.58585 -0.00127 0.00771 -0.02159 -0.01388 0.57196 D110 2.59698 0.00038 0.00825 -0.02288 -0.01463 2.58235 D111 -1.58073 0.00015 0.00953 -0.02563 -0.01609 -1.59683 D112 -1.27152 0.00003 0.00175 -0.00841 -0.00666 -1.27817 D113 2.83654 -0.00017 0.00050 -0.00061 -0.00011 2.83643 D114 0.79250 -0.00007 0.00180 -0.00702 -0.00523 0.78727 D115 2.24586 0.00045 -0.00045 -0.00017 -0.00062 2.24524 D116 -2.02389 0.00026 0.00006 -0.00067 -0.00062 -2.02450 D117 0.12129 0.00046 0.00051 0.00094 0.00145 0.12274 D118 3.07321 -0.00079 0.00694 -0.02472 -0.01777 3.05543 D119 -0.07593 0.00000 0.00048 0.00847 0.00895 -0.06698 D120 2.89389 -0.00031 0.00610 -0.02376 -0.01765 2.87624 D121 -0.98950 0.00035 0.00419 -0.01168 -0.00748 -0.99698 D122 -0.82224 -0.00027 0.00029 -0.00571 -0.00541 -0.82764 D123 1.28704 -0.00044 0.00004 -0.00636 -0.00632 1.28072 D124 -2.91088 -0.00011 -0.00048 -0.00513 -0.00560 -2.91648 D125 -0.83977 0.00022 -0.00171 0.00509 0.00337 -0.83640 D126 1.69634 -0.00004 -0.00051 -0.00275 -0.00326 1.69308 D127 -2.67159 -0.00001 -0.00019 -0.00291 -0.00311 -2.67470 D128 3.10936 -0.00001 0.00038 -0.00114 -0.00076 3.10861 D129 1.04851 -0.00025 -0.00037 -0.00190 -0.00228 1.04623 D130 -1.05193 0.00000 -0.00137 0.00038 -0.00099 -1.05291 D131 1.01134 0.00015 0.00062 -0.00002 0.00060 1.01195 D132 -1.04952 -0.00008 -0.00014 -0.00078 -0.00092 -1.05043 D133 3.13323 0.00017 -0.00113 0.00150 0.00037 3.13361 D134 -1.05651 -0.00009 0.00028 -0.00108 -0.00080 -1.05731 D135 -3.11736 -0.00032 -0.00048 -0.00185 -0.00232 -3.11969 D136 1.06539 -0.00007 -0.00147 0.00044 -0.00103 1.06436 D137 1.06694 -0.00011 0.00150 -0.00287 -0.00137 1.06557 D138 -1.02015 0.00066 0.00265 -0.00090 0.00175 -1.01840 D139 -3.10633 0.00069 0.00222 -0.00413 -0.00191 -3.10824 D140 -1.55120 0.00079 0.01436 0.01475 0.02912 -1.52208 D141 1.54436 0.00048 0.00071 -0.01452 -0.01380 1.53056 D142 0.54520 0.00021 0.01340 0.01273 0.02612 0.57132 D143 -2.64242 -0.00010 -0.00025 -0.01654 -0.01680 -2.65922 D144 2.62040 0.00027 0.01387 0.01470 0.02857 2.64897 D145 -0.56722 -0.00004 0.00022 -0.01457 -0.01435 -0.58157 D146 2.93114 0.00006 0.00056 0.00004 0.00060 2.93174 D147 0.85976 0.00011 0.00030 0.00091 0.00121 0.86097 D148 -1.19999 0.00010 0.00047 -0.00044 0.00003 -1.19996 D149 0.90676 -0.00007 0.00058 -0.00014 0.00044 0.90720 D150 -1.16463 -0.00003 0.00032 0.00074 0.00105 -1.16358 D151 3.05881 -0.00003 0.00049 -0.00061 -0.00012 3.05869 D152 -1.23906 -0.00008 0.00033 -0.00070 -0.00037 -1.23943 D153 2.97275 -0.00003 0.00007 0.00017 0.00024 2.97298 D154 0.91300 -0.00004 0.00024 -0.00117 -0.00094 0.91206 D155 -0.97567 0.00028 -0.00158 0.00312 0.00154 -0.97413 D156 -3.07012 0.00009 -0.00152 0.00315 0.00163 -3.06849 D157 1.10298 0.00013 -0.00089 0.00252 0.00164 1.10462 D158 -2.85968 0.00015 0.00285 -0.00934 -0.00650 -2.86617 D159 -0.74854 0.00000 0.00291 -0.01045 -0.00754 -0.75607 D160 1.29208 -0.00015 0.00255 -0.00993 -0.00738 1.28470 D161 -0.96689 -0.00032 0.00106 -0.00306 -0.00201 -0.96890 D162 1.09460 -0.00014 0.00090 -0.00322 -0.00232 1.09227 D163 -3.09476 -0.00027 0.00037 -0.00291 -0.00254 -3.09730 D164 1.10637 -0.00013 0.00111 -0.00317 -0.00206 1.10432 D165 -3.11532 0.00004 0.00095 -0.00333 -0.00237 -3.11770 D166 -1.02149 -0.00009 0.00042 -0.00301 -0.00259 -1.02408 D167 3.13854 -0.00009 0.00134 -0.00307 -0.00172 3.13682 D168 -1.08316 0.00008 0.00119 -0.00323 -0.00204 -1.08519 D169 1.01068 -0.00005 0.00066 -0.00292 -0.00226 1.00842 D170 -0.72690 0.00023 -0.00025 0.00475 0.00451 -0.72240 D171 1.43037 -0.00020 -0.00054 0.00411 0.00357 1.43394 D172 -2.80405 -0.00008 -0.00009 0.00343 0.00334 -2.80071 D173 -1.02886 -0.00025 -0.00167 0.00420 0.00253 -1.02633 D174 1.01067 0.00048 -0.00114 0.00368 0.00253 1.01321 D175 3.11142 -0.00014 -0.00080 0.00071 -0.00009 3.11133 D176 -3.10437 -0.00023 -0.00115 0.00430 0.00315 -3.10122 D177 -1.06483 0.00050 -0.00062 0.00378 0.00315 -1.06168 D178 1.03591 -0.00012 -0.00028 0.00080 0.00053 1.03644 D179 1.09212 -0.00015 -0.00083 0.00286 0.00203 1.09415 D180 3.13165 0.00058 -0.00030 0.00233 0.00203 3.13368 D181 -1.05079 -0.00004 0.00004 -0.00064 -0.00060 -1.05139 D182 -0.75113 0.00010 0.00030 -0.00043 -0.00013 -0.75126 D183 -2.87725 -0.00014 -0.00035 0.00083 0.00048 -2.87676 D184 1.33792 -0.00014 -0.00032 -0.00036 -0.00067 1.33724 D185 -0.15393 -0.00009 -0.00585 -0.00984 -0.01568 -0.16961 D186 3.03192 0.00019 0.00725 0.01828 0.02552 3.05743 D187 -1.05732 -0.00015 -0.00075 0.00226 0.00151 -1.05581 D188 1.10320 -0.00004 -0.00090 0.00309 0.00218 1.10538 D189 -3.11610 -0.00007 -0.00104 0.00315 0.00211 -3.11399 Item Value Threshold Converged? Maximum Force 0.005221 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.207611 0.001800 NO RMS Displacement 0.036150 0.001200 NO Predicted change in Energy=-3.641653D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:46:44 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 C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.846703 0.139962 1.602875 2 6 0 -3.254262 -1.511813 0.006506 3 6 0 -4.463952 -1.033633 -0.804366 4 6 0 -4.611615 0.488996 -0.727436 5 6 0 -4.396325 0.950756 0.689168 6 1 0 -5.348031 -1.487003 -0.319105 7 1 0 -3.857347 0.937376 -1.385292 8 1 0 -4.648960 1.973464 0.954132 9 1 0 -3.155340 -2.595276 -0.016852 10 8 0 -3.447813 -1.158206 1.376607 11 8 0 -2.024052 -0.889367 -0.354294 12 8 0 -4.339183 -1.491444 -2.132632 13 1 0 -5.001934 -1.012534 -2.660653 14 8 0 -5.848815 0.908276 -1.296932 15 1 0 -6.567444 0.628851 -0.704681 16 6 0 -3.456510 0.594228 2.989547 17 8 0 -4.017894 0.041003 4.056118 18 8 0 -2.602955 1.457281 3.121485 19 6 0 -5.065826 -0.947549 3.921572 20 1 0 -5.877491 -0.562188 3.298748 21 1 0 -4.664257 -1.870323 3.500212 22 1 0 -5.424420 -1.117075 4.935724 23 6 0 -0.374417 -0.157757 -1.858683 24 6 0 0.991331 -1.031669 -0.037610 25 6 0 0.994085 -2.278643 -0.927284 26 6 0 -0.466459 -2.601662 -1.344836 27 6 0 -1.327571 -1.320651 -1.539976 28 1 0 0.230189 -0.437986 -2.729582 29 1 0 1.375187 -3.110030 -0.320486 30 1 0 -0.398118 -3.094928 -2.323970 31 1 0 -2.041171 -1.455208 -2.353823 32 1 0 0.343054 -1.244400 0.822135 33 8 0 0.477415 0.115923 -0.740140 34 8 0 2.209913 -0.669226 0.548051 35 8 0 1.770695 -2.105163 -2.099353 36 1 0 2.689589 -2.356452 -1.871217 37 8 0 -1.113610 -3.426142 -0.387923 38 1 0 -0.750868 -4.322570 -0.462694 39 6 0 -1.161873 1.087129 -2.255206 40 8 0 -0.994484 2.142952 -1.425721 41 8 0 -1.854748 1.110188 -3.244002 42 6 0 -1.647279 3.367181 -1.850406 43 1 0 -1.438272 3.563310 -2.902581 44 1 0 -2.727694 3.287359 -1.704886 45 1 0 -1.229182 4.152071 -1.219719 46 6 0 3.785399 1.156353 0.339897 47 6 0 5.288064 0.064530 1.839317 48 6 0 4.953213 -1.304499 1.234414 49 6 0 4.467458 -1.146785 -0.210934 50 6 0 3.277745 -0.183631 -0.267915 51 1 0 4.626302 1.511011 -0.266369 52 1 0 4.148642 -1.756518 1.820262 53 1 0 5.278623 -0.714632 -0.817282 54 1 0 2.942048 -0.039643 -1.298584 55 1 0 5.430180 -0.007671 2.921804 56 8 0 4.213275 0.976240 1.683750 57 8 0 6.469795 0.498532 1.195052 58 1 0 6.857894 1.226369 1.706875 59 8 0 6.049860 -2.201621 1.280733 60 1 0 6.841114 -1.684317 1.044377 61 8 0 4.105703 -2.417471 -0.737700 62 1 0 4.802056 -3.038159 -0.454110 63 6 0 2.667079 2.196705 0.365774 64 8 0 2.473374 2.966312 -0.719234 65 8 0 1.889839 2.294008 1.292149 66 6 0 3.384759 3.009876 -1.833940 67 1 0 4.376432 3.348795 -1.521461 68 1 0 3.452374 2.040395 -2.335632 69 1 0 2.957640 3.740711 -2.520459 70 19 0 -0.651972 1.648455 1.296109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1409961 0.0568367 0.0560001 Leave Link 202 at Thu Oct 23 02:46:44 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5984.0541009555 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= 70 NActive= 70 NUniq= 70 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 02:46:44 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= 668 RedAO= T EigKep= 1.02D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 645 645 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:46:46 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:46:46 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= -0.003845 -0.001986 0.004481 Rot= 1.000000 -0.000879 0.000057 -0.000313 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= -2771.82231348092 Leave Link 401 at Thu Oct 23 02:46:58 2014, MaxMem= 1048576000 cpu: 96.0 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 870000000 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= -2772.00123916862 DIIS: error= 1.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00123916862 IErMin= 1 ErrMin= 1.02D-03 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-03 BMatP= 2.45D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.927 Goal= None Shift= 0.000 GapD= 0.927 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.39D-04 MaxDP=9.84D-03 OVMax= 1.04D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.39D-04 CP: 1.00D+00 E= -2772.00571151078 Delta-E= -0.004472342160 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00571151078 IErMin= 2 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-05 BMatP= 2.45D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.499D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.498D-01 0.105D+01 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.65D-05 MaxDP=1.62D-03 DE=-4.47D-03 OVMax= 2.14D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.52D-05 CP: 1.00D+00 1.06D+00 E= -2772.00570966730 Delta-E= 0.000001843471 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00571151078 IErMin= 2 ErrMin= 1.22D-04 ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-05 BMatP= 5.54D-05 IDIUse=3 WtCom= 4.31D-01 WtEn= 5.69D-01 Coeff-Com: -0.459D-01 0.632D+00 0.414D+00 Coeff-En: 0.000D+00 0.509D+00 0.491D+00 Coeff: -0.198D-01 0.562D+00 0.458D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=1.36D-03 DE= 1.84D-06 OVMax= 2.06D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.70D-06 CP: 1.00D+00 1.07D+00 4.23D-01 E= -2772.00577322752 Delta-E= -0.000063560219 Rises=F Damp=F DIIS: error= 8.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00577322752 IErMin= 4 ErrMin= 8.73D-05 ErrMax= 8.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-05 BMatP= 5.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.203D+00 0.303D+00 0.512D+00 Coeff: -0.179D-01 0.203D+00 0.303D+00 0.512D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=4.75D-04 DE=-6.36D-05 OVMax= 8.70D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.21D-06 CP: 1.00D+00 1.08D+00 5.29D-01 6.10D-01 E= -2772.00578465499 Delta-E= -0.000011427472 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00578465499 IErMin= 5 ErrMin= 2.70D-05 ErrMax= 2.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 1.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.636D-02 0.614D-01 0.149D+00 0.326D+00 0.470D+00 Coeff: -0.636D-02 0.614D-01 0.149D+00 0.326D+00 0.470D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=1.36D-04 DE=-1.14D-05 OVMax= 2.04D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.99D-07 CP: 1.00D+00 1.08D+00 5.43D-01 6.74D-01 6.65D-01 E= -2772.00578557400 Delta-E= -0.000000919010 Rises=F Damp=F DIIS: error= 5.50D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00578557400 IErMin= 6 ErrMin= 5.50D-06 ErrMax= 5.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-08 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-03-0.158D-02 0.304D-01 0.909D-01 0.238D+00 0.643D+00 Coeff: -0.443D-03-0.158D-02 0.304D-01 0.909D-01 0.238D+00 0.643D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=4.39D-07 MaxDP=3.93D-05 DE=-9.19D-07 OVMax= 4.70D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.02D-07 CP: 1.00D+00 1.08D+00 5.48D-01 6.87D-01 7.05D-01 CP: 7.75D-01 E= -2772.00578562638 Delta-E= -0.000000052372 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00578562638 IErMin= 7 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-09 BMatP= 7.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-03-0.787D-02 0.859D-03 0.157D-01 0.810D-01 0.345D+00 Coeff-Com: 0.564D+00 Coeff: 0.442D-03-0.787D-02 0.859D-03 0.157D-01 0.810D-01 0.345D+00 Coeff: 0.564D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=1.46D-05 DE=-5.24D-08 OVMax= 3.85D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.36D-07 CP: 1.00D+00 1.08D+00 5.49D-01 6.90D-01 7.20D-01 CP: 8.13D-01 6.52D-01 E= -2772.00578563408 Delta-E= -0.000000007707 Rises=F Damp=F DIIS: error= 7.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00578563408 IErMin= 8 ErrMin= 7.16D-07 ErrMax= 7.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 9.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-03-0.433D-02-0.270D-02-0.738D-03 0.201D-01 0.124D+00 Coeff-Com: 0.326D+00 0.537D+00 Coeff: 0.292D-03-0.433D-02-0.270D-02-0.738D-03 0.201D-01 0.124D+00 Coeff: 0.326D+00 0.537D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=7.46D-08 MaxDP=8.94D-06 DE=-7.71D-09 OVMax= 2.00D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.89D-08 CP: 1.00D+00 1.08D+00 5.48D-01 6.91D-01 7.23D-01 CP: 8.24D-01 7.50D-01 6.76D-01 E= -2772.00578563527 Delta-E= -0.000000001186 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00578563527 IErMin= 9 ErrMin= 2.86D-07 ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.983D-04-0.121D-02-0.181D-02-0.336D-02-0.251D-02 0.142D-01 Coeff-Com: 0.999D-01 0.329D+00 0.566D+00 Coeff: 0.983D-04-0.121D-02-0.181D-02-0.336D-02-0.251D-02 0.142D-01 Coeff: 0.999D-01 0.329D+00 0.566D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=3.05D-06 DE=-1.19D-09 OVMax= 6.32D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 1.00D+00 1.08D+00 5.49D-01 6.91D-01 7.24D-01 CP: 8.30D-01 7.60D-01 7.53D-01 7.32D-01 E= -2772.00578563544 Delta-E= -0.000000000171 Rises=F Damp=F DIIS: error= 7.07D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00578563544 IErMin=10 ErrMin= 7.07D-08 ErrMax= 7.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 2.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-04-0.621D-04-0.539D-03-0.152D-02-0.359D-02-0.756D-02 Coeff-Com: 0.108D-01 0.103D+00 0.292D+00 0.607D+00 Coeff: 0.136D-04-0.621D-04-0.539D-03-0.152D-02-0.359D-02-0.756D-02 Coeff: 0.108D-01 0.103D+00 0.292D+00 0.607D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=8.69D-09 MaxDP=8.05D-07 DE=-1.71D-10 OVMax= 9.38D-07 SCF Done: E(RB3LYP) = -2772.00578564 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0072 KE= 2.752230131764D+03 PE=-1.844902176888D+04 EE= 6.940731750525D+03 Leave Link 502 at Thu Oct 23 02:49:51 2014, MaxMem= 1048576000 cpu: 1376.9 (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 02:49:52 2014, MaxMem= 1048576000 cpu: 3.4 (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 02:49:52 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 02:50:46 2014, MaxMem= 1048576000 cpu: 431.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.44541793D-01 3.96007246D-01 2.77381724D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397495 -0.000854417 0.000622108 2 6 0.000912030 0.000254194 -0.000271343 3 6 -0.000221826 -0.000301736 -0.000086818 4 6 0.000182860 0.000270697 -0.000289446 5 6 -0.000121278 0.000322098 -0.000247040 6 1 0.000071848 0.000180309 0.000090010 7 1 -0.000407628 -0.000292117 0.000024203 8 1 0.000053678 -0.000080748 0.000074036 9 1 0.000253450 -0.000075420 -0.000011050 10 8 -0.000008559 -0.000027149 -0.000303706 11 8 -0.000542766 -0.000392129 0.000361831 12 8 0.000196778 0.000052429 -0.000118338 13 1 0.000044005 -0.000003066 0.000046796 14 8 0.000254652 -0.000064995 0.000272830 15 1 -0.000072123 -0.000037953 -0.000034295 16 6 -0.001176332 0.000508490 0.000012565 17 8 0.000828085 -0.000264374 -0.000335700 18 8 -0.000224276 -0.000106320 0.000617324 19 6 -0.000257970 0.000015658 0.000007591 20 1 0.000045318 -0.000006034 -0.000075508 21 1 0.000021145 -0.000002662 0.000052337 22 1 0.000008728 0.000154518 -0.000011044 23 6 -0.000478014 -0.000452353 0.000362203 24 6 -0.000447367 0.000781017 0.000011066 25 6 -0.000316406 -0.000038222 0.000139488 26 6 0.000200733 -0.000051394 -0.000260975 27 6 0.000027550 0.000752580 0.000100513 28 1 -0.000077703 0.000299937 -0.000058502 29 1 -0.000103492 -0.000175093 -0.000123193 30 1 0.000005556 -0.000014160 0.000272390 31 1 0.000086800 0.000088878 -0.000096960 32 1 -0.000022878 -0.000184699 0.000128667 33 8 -0.000004700 -0.001036201 -0.000233213 34 8 0.000095194 -0.000242795 -0.000206977 35 8 -0.000319501 -0.000263457 -0.000421439 36 1 -0.000036869 -0.000204598 0.000097660 37 8 -0.000450978 0.000255180 0.000324227 38 1 -0.000055417 -0.000014795 -0.000054862 39 6 0.002063321 0.000503800 -0.000584071 40 8 -0.000813940 0.000237214 -0.000934356 41 8 -0.000867056 -0.000104689 0.000037488 42 6 -0.000329202 0.000187593 0.000462368 43 1 0.000182547 -0.000253790 -0.000051665 44 1 0.000035110 0.000040218 -0.000415567 45 1 -0.000040427 0.000058607 -0.000089223 46 6 0.000848053 0.000830024 0.000863912 47 6 -0.000085402 0.000171896 -0.000139967 48 6 -0.000199734 -0.000379887 0.000059282 49 6 0.000415621 0.000033467 -0.000099233 50 6 -0.000448218 0.001047839 0.000186307 51 1 0.000069973 -0.000383372 -0.000186512 52 1 0.000202056 -0.000025104 -0.000181881 53 1 -0.000012258 -0.000162365 0.000164498 54 1 -0.000051808 0.000097585 0.000331204 55 1 0.000016660 0.000045030 -0.000108093 56 8 -0.000051171 -0.000105324 -0.000131645 57 8 0.000048038 0.000119624 0.000028608 58 1 0.000066341 -0.000054064 -0.000035177 59 8 0.000042551 0.000047204 0.000292129 60 1 0.000006854 -0.000000996 -0.000067083 61 8 0.000494359 0.000223096 0.000190994 62 1 -0.000109161 -0.000153532 -0.000087325 63 6 -0.003196235 -0.002492495 -0.001760948 64 8 0.000698183 0.000630410 0.000435071 65 8 0.001260175 0.001257951 0.000416709 66 6 -0.000066425 -0.000016085 0.000366919 67 1 0.000100733 -0.000029552 0.000157417 68 1 0.000078536 0.000064111 -0.000026338 69 1 -0.000113822 -0.000078284 0.000010311 70 19 0.001415930 -0.000105228 0.000518435 ------------------------------------------------------------------- Cartesian Forces: Max 0.003196235 RMS 0.000491736 Leave Link 716 at Thu Oct 23 02:50:46 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 0.006576581 RMS 0.000595373 Search for a local minimum. Step number 18 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .59537D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= -3.19D-04 DEPred=-3.64D-04 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.4270D+00 5.0908D-01 Trust test= 8.77D-01 RLast= 1.70D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 1 1 1 0 -1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00189 0.00410 0.00429 0.00509 0.00541 Eigenvalues --- 0.00610 0.00635 0.00771 0.00908 0.01008 Eigenvalues --- 0.01114 0.01208 0.01292 0.01339 0.01446 Eigenvalues --- 0.01523 0.01538 0.01549 0.01569 0.01590 Eigenvalues --- 0.01604 0.01621 0.01632 0.01645 0.01703 Eigenvalues --- 0.01805 0.01967 0.02041 0.02109 0.02297 Eigenvalues --- 0.02377 0.02599 0.02637 0.02887 0.03126 Eigenvalues --- 0.03163 0.03424 0.03705 0.04000 0.04072 Eigenvalues --- 0.04473 0.04574 0.04738 0.04788 0.04825 Eigenvalues --- 0.04895 0.04957 0.05054 0.05093 0.05170 Eigenvalues --- 0.05251 0.05271 0.05376 0.05445 0.05516 Eigenvalues --- 0.05722 0.05801 0.06023 0.06097 0.06465 Eigenvalues --- 0.06545 0.06668 0.06782 0.06791 0.06883 Eigenvalues --- 0.07073 0.07168 0.07529 0.07592 0.07714 Eigenvalues --- 0.07967 0.08569 0.08700 0.09093 0.09224 Eigenvalues --- 0.09248 0.09916 0.10022 0.10086 0.10283 Eigenvalues --- 0.10674 0.10816 0.10857 0.11523 0.11733 Eigenvalues --- 0.12279 0.13032 0.13779 0.14695 0.15031 Eigenvalues --- 0.15220 0.15524 0.15574 0.15972 0.15977 Eigenvalues --- 0.15992 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16019 0.16034 0.16106 Eigenvalues --- 0.16158 0.16419 0.16622 0.17499 0.18001 Eigenvalues --- 0.18220 0.18312 0.18986 0.19359 0.19713 Eigenvalues --- 0.19781 0.20171 0.20598 0.20968 0.22084 Eigenvalues --- 0.23258 0.23398 0.23917 0.24204 0.24723 Eigenvalues --- 0.24974 0.25010 0.25076 0.25209 0.25469 Eigenvalues --- 0.25935 0.25997 0.26240 0.26530 0.26733 Eigenvalues --- 0.26896 0.26990 0.27326 0.27823 0.28303 Eigenvalues --- 0.29246 0.29857 0.31289 0.31342 0.31506 Eigenvalues --- 0.31520 0.31553 0.31566 0.31584 0.31627 Eigenvalues --- 0.31790 0.31858 0.31974 0.32066 0.32116 Eigenvalues --- 0.32283 0.32700 0.33525 0.33870 0.33974 Eigenvalues --- 0.34033 0.34131 0.34184 0.34202 0.34245 Eigenvalues --- 0.34406 0.34414 0.36233 0.39081 0.39656 Eigenvalues --- 0.40147 0.40963 0.41666 0.42002 0.42406 Eigenvalues --- 0.42614 0.43410 0.43674 0.44119 0.44211 Eigenvalues --- 0.44424 0.44554 0.44799 0.44835 0.45228 Eigenvalues --- 0.45629 0.45779 0.47408 0.51844 0.54377 Eigenvalues --- 0.55357 0.56194 0.56771 0.57622 0.57744 Eigenvalues --- 0.57815 0.58040 0.58173 0.92051 0.97411 Eigenvalues --- 0.99220 1.01117 1.27378 2.78685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-1.62969020D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 3.07D-04 SmlDif= 1.00D-05 RMS Error= 0.1250723737D-02 NUsed= 3 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.87788 0.11114 0.01098 Iteration 1 RMS(Cart)= 0.04422942 RMS(Int)= 0.00041699 Iteration 2 RMS(Cart)= 0.00113658 RMS(Int)= 0.00010079 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00010079 ITry= 1 IFail=0 DXMaxC= 2.03D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53134 0.00039 0.00002 0.00019 0.00022 2.53156 R2 2.60175 -0.00024 0.00008 -0.00230 -0.00222 2.59954 R3 2.85434 0.00014 0.00009 -0.00309 -0.00300 2.85134 R4 2.89660 -0.00009 0.00000 -0.00015 -0.00016 2.89644 R5 2.05644 0.00010 0.00005 -0.00074 -0.00069 2.05574 R6 2.69886 0.00006 -0.00004 -0.00019 -0.00024 2.69862 R7 2.69313 -0.00049 -0.00004 -0.00185 -0.00189 2.69124 R8 2.89451 -0.00002 -0.00002 -0.00016 -0.00019 2.89432 R9 2.08951 -0.00009 0.00002 -0.00089 -0.00086 2.08865 R10 2.66542 0.00007 -0.00008 0.00159 0.00151 2.66692 R11 2.84486 0.00028 -0.00005 0.00067 0.00062 2.84548 R12 2.07245 -0.00042 0.00008 -0.00153 -0.00145 2.07100 R13 2.69296 -0.00029 0.00000 -0.00007 -0.00007 2.69290 R14 2.05273 -0.00007 0.00005 -0.00116 -0.00110 2.05163 R15 2.72339 -0.00001 0.00013 -0.00470 -0.00457 2.71882 R16 1.83935 -0.00006 0.00000 0.00047 0.00047 1.83982 R17 1.83728 0.00004 -0.00002 0.00073 0.00072 1.83800 R18 2.50614 -0.00051 0.00004 -0.00099 -0.00096 2.50518 R19 2.30734 -0.00017 -0.00010 0.00182 0.00173 2.30907 R20 2.73423 0.00003 -0.00002 0.00055 0.00053 2.73476 R21 2.06596 0.00000 -0.00003 0.00065 0.00061 2.06657 R22 2.06172 -0.00001 0.00006 -0.00086 -0.00080 2.06092 R23 2.05783 -0.00004 0.00000 -0.00006 -0.00006 2.05777 R24 2.90453 0.00028 0.00024 -0.00535 -0.00510 2.89942 R25 2.07228 -0.00007 0.00007 -0.00192 -0.00184 2.07044 R26 2.70677 -0.00041 0.00004 0.00091 0.00092 2.70769 R27 2.88272 -0.00011 0.00014 -0.00319 -0.00305 2.87968 R28 2.89472 0.00043 -0.00014 0.00064 0.00052 2.89524 R29 2.07412 0.00015 -0.00006 0.00048 0.00042 2.07454 R30 2.72188 -0.00058 -0.00001 0.00085 0.00082 2.72270 R31 2.64515 0.00040 -0.00014 0.00333 0.00319 2.64834 R32 2.93479 -0.00039 0.00021 -0.00373 -0.00352 2.93127 R33 2.07410 0.00003 0.00002 -0.00055 -0.00054 2.07356 R34 2.67712 0.00002 0.00002 0.00063 0.00064 2.67777 R35 2.94008 -0.00026 -0.00026 0.00437 0.00411 2.94419 R36 2.07585 -0.00023 0.00007 -0.00192 -0.00186 2.07399 R37 2.68198 0.00027 -0.00004 0.00145 0.00141 2.68339 R38 2.06117 0.00001 0.00007 -0.00182 -0.00175 2.05942 R39 2.70030 -0.00014 0.00013 -0.00332 -0.00319 2.69711 R40 1.85112 0.00004 -0.00005 0.00126 0.00122 1.85234 R41 1.83289 0.00000 -0.00002 0.00074 0.00072 1.83362 R42 2.55695 -0.00017 0.00007 -0.00143 -0.00136 2.55559 R43 2.28205 0.00046 -0.00003 0.00028 0.00025 2.28230 R44 6.86231 -0.00019 -0.00350 0.07933 0.07579 6.93811 R45 2.74189 -0.00053 -0.00005 0.00087 0.00083 2.74271 R46 5.26763 0.00033 -0.00583 0.10821 0.10246 5.37009 R47 2.06077 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0.00003 -0.00044 0.00872 0.00832 -3.11203 D81 1.02672 -0.00027 -0.00063 0.01484 0.01424 1.04096 D82 3.03051 0.00034 -0.00041 0.00784 0.00748 3.03799 D83 0.98442 0.00024 -0.00051 0.00767 0.00717 0.99159 D84 -1.15169 -0.00005 -0.00070 0.01379 0.01309 -1.13860 D85 0.40013 0.00031 0.00287 -0.04931 -0.04645 0.35367 D86 -1.66497 0.00083 0.00287 -0.05102 -0.04811 -1.71308 D87 2.66322 0.00200 0.00278 -0.05353 -0.05074 2.61248 D88 1.19673 0.00073 -0.00097 0.00017 -0.00087 1.19586 D89 -3.02904 0.00093 -0.00114 0.00147 0.00033 -3.02871 D90 -1.01220 0.00071 -0.00091 -0.00028 -0.00111 -1.01331 D91 0.59782 -0.00035 -0.00155 0.02909 0.02750 0.62532 D92 2.63260 -0.00005 -0.00231 0.04360 0.04126 2.67385 D93 -1.52668 0.00014 -0.00234 0.04467 0.04229 -1.48440 D94 2.62951 -0.00022 -0.00156 0.02996 0.02838 2.65789 D95 -1.61890 0.00009 -0.00232 0.04447 0.04213 -1.57676 D96 0.50501 0.00028 -0.00236 0.04553 0.04316 0.54817 D97 -1.54430 -0.00057 -0.00128 0.02637 0.02509 -1.51922 D98 0.49047 -0.00026 -0.00204 0.04088 0.03884 0.52931 D99 2.61437 -0.00007 -0.00208 0.04194 0.03987 2.65424 D100 1.53061 0.00035 -0.00127 0.00682 0.00562 1.53623 D101 -2.64842 0.00009 -0.00149 0.01068 0.00913 -2.63929 D102 -0.56695 -0.00014 -0.00128 0.00994 0.00865 -0.55830 D103 -1.58714 -0.00152 0.00104 -0.01950 -0.01846 -1.60560 D104 0.42324 0.00057 0.00115 -0.02581 -0.02468 0.39856 D105 2.52725 0.00001 0.00137 -0.02470 -0.02333 2.50392 D106 2.67240 -0.00143 0.00163 -0.03132 -0.02968 2.64273 D107 -1.60040 0.00066 0.00174 -0.03763 -0.03590 -1.63630 D108 0.50361 0.00010 0.00195 -0.03652 -0.03455 0.46906 D109 0.57196 -0.00127 0.00194 -0.03516 -0.03322 0.53874 D110 2.58235 0.00082 0.00204 -0.04147 -0.03944 2.54290 D111 -1.59683 0.00026 0.00226 -0.04036 -0.03809 -1.63492 D112 -1.27817 0.00006 0.00087 -0.01752 -0.01672 -1.29489 D113 2.83643 -0.00017 0.00003 -0.00301 -0.00291 2.83351 D114 0.78727 -0.00004 0.00069 -0.01335 -0.01266 0.77462 D115 2.24524 -0.00067 0.00006 -0.00693 -0.00686 2.23838 D116 -2.02450 -0.00079 0.00008 -0.00690 -0.00683 -2.03133 D117 0.12274 -0.00027 -0.00016 -0.00763 -0.00780 0.11495 D118 3.05543 0.00054 0.00239 0.01287 0.01528 3.07071 D119 -0.06698 -0.00009 -0.00108 -0.00806 -0.00912 -0.07610 D120 2.87624 0.00081 0.00234 0.01577 0.01807 2.89432 D121 -0.99698 0.00047 0.00104 -0.02590 -0.02502 -1.02200 D122 -0.82764 0.00059 0.00067 0.00092 0.00156 -0.82608 D123 1.28072 0.00018 0.00077 -0.00187 -0.00111 1.27962 D124 -2.91648 0.00040 0.00067 0.00047 0.00109 -2.91539 D125 -0.83640 -0.00035 -0.00046 0.00712 0.00666 -0.82974 D126 1.69308 -0.00024 0.00038 -0.00383 -0.00347 1.68961 D127 -2.67470 -0.00032 0.00037 -0.00472 -0.00431 -2.67901 D128 3.10861 0.00025 0.00010 -0.00582 -0.00572 3.10289 D129 1.04623 -0.00010 0.00027 -0.00602 -0.00575 1.04048 D130 -1.05291 -0.00016 0.00008 -0.00097 -0.00090 -1.05381 D131 1.01195 0.00032 -0.00005 -0.00173 -0.00178 1.01017 D132 -1.05043 -0.00003 0.00011 -0.00192 -0.00181 -1.05225 D133 3.13361 -0.00009 -0.00008 0.00312 0.00304 3.13664 D134 -1.05731 0.00026 0.00011 -0.00661 -0.00650 -1.06381 D135 -3.11969 -0.00009 0.00027 -0.00681 -0.00654 -3.12622 D136 1.06436 -0.00015 0.00008 -0.00177 -0.00169 1.06267 D137 1.06557 0.00011 0.00021 -0.00373 -0.00352 1.06205 D138 -1.01840 0.00027 -0.00013 0.00326 0.00313 -1.01527 D139 -3.10824 -0.00010 0.00030 -0.00212 -0.00182 -3.11006 D140 -1.52208 -0.00063 -0.00311 -0.03028 -0.03339 -1.55548 D141 1.53056 0.00093 0.00171 0.05012 0.05184 1.58240 D142 0.57132 -0.00093 -0.00277 -0.03602 -0.03881 0.53251 D143 -2.65922 0.00063 0.00204 0.04438 0.04643 -2.61279 D144 2.64897 -0.00076 -0.00306 -0.03275 -0.03582 2.61316 D145 -0.58157 0.00080 0.00176 0.04764 0.04942 -0.53215 D146 2.93174 0.00001 -0.00006 0.00104 0.00098 2.93273 D147 0.86097 0.00002 -0.00014 0.00224 0.00210 0.86307 D148 -1.19996 0.00010 0.00001 0.00094 0.00095 -1.19901 D149 0.90720 0.00005 -0.00004 0.00066 0.00062 0.90782 D150 -1.16358 0.00005 -0.00012 0.00185 0.00174 -1.16184 D151 3.05869 0.00013 0.00003 0.00056 0.00059 3.05927 D152 -1.23943 -0.00003 0.00006 0.00010 0.00016 -1.23927 D153 2.97298 -0.00003 -0.00003 0.00130 0.00127 2.97426 D154 0.91206 0.00006 0.00012 0.00000 0.00012 0.91218 D155 -0.97413 -0.00001 -0.00024 0.00400 0.00376 -0.97037 D156 -3.06849 -0.00001 -0.00025 0.00368 0.00344 -3.06506 D157 1.10462 0.00003 -0.00023 0.00275 0.00253 1.10715 D158 -2.86617 0.00010 0.00088 -0.01584 -0.01496 -2.88113 D159 -0.75607 0.00004 0.00101 -0.01733 -0.01632 -0.77239 D160 1.28470 -0.00005 0.00098 -0.01687 -0.01588 1.26882 D161 -0.96890 0.00004 0.00028 -0.00488 -0.00460 -0.97350 D162 1.09227 0.00002 0.00031 -0.00441 -0.00409 1.08818 D163 -3.09730 -0.00014 0.00032 -0.00397 -0.00365 -3.10095 D164 1.10432 0.00010 0.00029 -0.00453 -0.00424 1.10008 D165 -3.11770 0.00008 0.00032 -0.00405 -0.00373 -3.12143 D166 -1.02408 -0.00008 0.00033 -0.00362 -0.00329 -1.02737 D167 3.13682 0.00014 0.00025 -0.00471 -0.00446 3.13236 D168 -1.08519 0.00011 0.00029 -0.00424 -0.00396 -1.08915 D169 1.00842 -0.00005 0.00030 -0.00381 -0.00351 1.00491 D170 -0.72240 0.00002 -0.00056 0.00759 0.00704 -0.71536 D171 1.43394 -0.00011 -0.00045 0.00646 0.00601 1.43995 D172 -2.80071 -0.00002 -0.00041 0.00553 0.00512 -2.79559 D173 -1.02633 0.00021 -0.00036 0.00266 0.00230 -1.02402 D174 1.01321 -0.00002 -0.00035 0.00577 0.00543 1.01863 D175 3.11133 -0.00014 -0.00001 0.00006 0.00004 3.11137 D176 -3.10122 0.00026 -0.00042 0.00276 0.00234 -3.09888 D177 -1.06168 0.00003 -0.00040 0.00587 0.00546 -1.05622 D178 1.03644 -0.00009 -0.00007 0.00015 0.00008 1.03652 D179 1.09415 0.00022 -0.00027 0.00023 -0.00005 1.09410 D180 3.13368 -0.00001 -0.00026 0.00333 0.00307 3.13676 D181 -1.05139 -0.00013 0.00007 -0.00238 -0.00231 -1.05369 D182 -0.75126 0.00006 0.00002 0.00071 0.00073 -0.75052 D183 -2.87676 0.00002 -0.00007 0.00330 0.00323 -2.87353 D184 1.33724 -0.00007 0.00007 0.00063 0.00071 1.33795 D185 -0.16961 0.00039 0.00173 0.03429 0.03599 -0.13362 D186 3.05743 -0.00113 -0.00289 -0.04304 -0.04590 3.01154 D187 -1.05581 0.00000 -0.00021 0.00340 0.00319 -1.05262 D188 1.10538 -0.00005 -0.00029 0.00414 0.00385 1.10923 D189 -3.11399 -0.00005 -0.00029 0.00449 0.00420 -3.10979 Item Value Threshold Converged? Maximum Force 0.006577 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.203139 0.001800 NO RMS Displacement 0.044454 0.001200 NO Predicted change in Energy=-3.112881D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:50:46 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 C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.827829 0.111523 1.611838 2 6 0 -3.273682 -1.505821 -0.027018 3 6 0 -4.475074 -0.986953 -0.824953 4 6 0 -4.593578 0.535467 -0.706571 5 6 0 -4.350694 0.960706 0.717334 6 1 0 -5.366349 -1.436261 -0.350228 7 1 0 -3.839620 0.985002 -1.362709 8 1 0 -4.567288 1.984557 1.006312 9 1 0 -3.188924 -2.589107 -0.079278 10 8 0 -3.472921 -1.191826 1.351759 11 8 0 -2.034721 -0.891402 -0.367083 12 8 0 -4.359594 -1.412087 -2.165707 13 1 0 -5.010589 -0.905037 -2.682415 14 8 0 -5.829440 0.991626 -1.249937 15 1 0 -6.546841 0.710858 -0.656212 16 6 0 -3.426496 0.524189 3.006582 17 8 0 -3.978317 -0.060622 4.060589 18 8 0 -2.588939 1.401202 3.156264 19 6 0 -5.044727 -1.027463 3.911257 20 1 0 -5.851950 -0.615014 3.299537 21 1 0 -4.662721 -1.948679 3.469870 22 1 0 -5.403248 -1.209180 4.923284 23 6 0 -0.365401 -0.172062 -1.850473 24 6 0 0.976729 -1.037039 -0.008531 25 6 0 0.980664 -2.283930 -0.898793 26 6 0 -0.477904 -2.611331 -1.312910 27 6 0 -1.328295 -1.326251 -1.542598 28 1 0 0.265956 -0.463767 -2.697054 29 1 0 1.365687 -3.114562 -0.293951 30 1 0 -0.413956 -3.142548 -2.271162 31 1 0 -2.025369 -1.460630 -2.369456 32 1 0 0.337059 -1.251862 0.857401 33 8 0 0.447414 0.108243 -0.704256 34 8 0 2.203056 -0.672537 0.563564 35 8 0 1.760182 -2.109550 -2.069208 36 1 0 2.677310 -2.366916 -1.837997 37 8 0 -1.131140 -3.392557 -0.323296 38 1 0 -0.783225 -4.297093 -0.370919 39 6 0 -1.137567 1.068032 -2.284145 40 8 0 -0.988634 2.140052 -1.473298 41 8 0 -1.826228 1.065000 -3.276305 42 6 0 -1.648514 3.347718 -1.934391 43 1 0 -1.426755 3.518099 -2.988431 44 1 0 -2.729849 3.260902 -1.802878 45 1 0 -1.246575 4.151736 -1.317604 46 6 0 3.770042 1.160079 0.336593 47 6 0 5.282482 0.078253 1.833113 48 6 0 4.946793 -1.293516 1.237007 49 6 0 4.456249 -1.142082 -0.206250 50 6 0 3.261941 -0.184452 -0.259587 51 1 0 4.607540 1.506283 -0.277808 52 1 0 4.144458 -1.743560 1.826194 53 1 0 5.263286 -0.708313 -0.816323 54 1 0 2.923121 -0.045265 -1.288536 55 1 0 5.429455 0.011509 2.914940 56 8 0 4.207165 0.989655 1.678349 57 8 0 6.461418 0.507217 1.180426 58 1 0 6.845515 1.247305 1.678148 59 8 0 6.044594 -2.190097 1.283913 60 1 0 6.836099 -1.672103 1.048174 61 8 0 4.098042 -2.417475 -0.726694 62 1 0 4.797227 -3.035834 -0.442884 63 6 0 2.649124 2.200035 0.356846 64 8 0 2.474662 2.989322 -0.718705 65 8 0 1.906084 2.339924 1.305246 66 6 0 3.382085 3.026166 -1.836679 67 1 0 4.384634 3.331807 -1.524013 68 1 0 3.420722 2.064816 -2.356005 69 1 0 2.973768 3.780854 -2.508726 70 19 0 -0.636130 1.657404 1.304870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1405707 0.0568673 0.0562981 Leave Link 202 at Thu Oct 23 02:50:46 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5984.6552763614 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= 70 NActive= 70 NUniq= 70 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 02:50:46 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= 668 RedAO= T EigKep= 1.02D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 652 653 653 653 653 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:50:48 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:50:48 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.001263 0.000086 0.004172 Rot= 1.000000 -0.000857 -0.000172 -0.000078 Ang= -0.10 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= -2771.82172881568 Leave Link 401 at Thu Oct 23 02:51:00 2014, MaxMem= 1048576000 cpu: 96.2 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2771.99649071084 DIIS: error= 1.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99649071084 IErMin= 1 ErrMin= 1.20D-03 ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-03 BMatP= 5.03D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.930 Goal= None Shift= 0.000 GapD= 0.930 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.95D-04 MaxDP=1.12D-02 OVMax= 1.13D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.95D-04 CP: 1.00D+00 E= -2772.00548382945 Delta-E= -0.008993118608 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00548382945 IErMin= 2 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 5.03D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.506D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.505D-01 0.105D+01 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.91D-05 MaxDP=2.14D-03 DE=-8.99D-03 OVMax= 3.00D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.77D-05 CP: 1.00D+00 1.05D+00 E= -2772.00545796669 Delta-E= 0.000025862759 Rises=F Damp=F DIIS: error= 2.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00548382945 IErMin= 2 ErrMin= 1.49D-04 ErrMax= 2.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-04 BMatP= 1.15D-04 IDIUse=3 WtCom= 3.93D-01 WtEn= 6.07D-01 Coeff-Com: -0.470D-01 0.644D+00 0.403D+00 Coeff-En: 0.000D+00 0.553D+00 0.447D+00 Coeff: -0.185D-01 0.589D+00 0.429D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=1.68D-03 DE= 2.59D-05 OVMax= 2.55D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 1.07D+00 4.19D-01 E= -2772.00561279518 Delta-E= -0.000154828489 Rises=F Damp=F DIIS: error= 9.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00561279518 IErMin= 4 ErrMin= 9.06D-05 ErrMax= 9.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 1.15D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-01 0.196D+00 0.259D+00 0.562D+00 Coeff: -0.169D-01 0.196D+00 0.259D+00 0.562D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=6.76D-06 MaxDP=7.33D-04 DE=-1.55D-04 OVMax= 1.05D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.66D-06 CP: 1.00D+00 1.07D+00 4.95D-01 6.51D-01 E= -2772.00562615656 Delta-E= -0.000013361379 Rises=F Damp=F DIIS: error= 4.03D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00562615656 IErMin= 5 ErrMin= 4.03D-05 ErrMax= 4.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-06 BMatP= 2.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-02 0.555D-01 0.126D+00 0.382D+00 0.442D+00 Coeff: -0.576D-02 0.555D-01 0.126D+00 0.382D+00 0.442D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=1.90D-04 DE=-1.34D-05 OVMax= 3.67D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 1.07D+00 5.10D-01 7.33D-01 5.98D-01 E= -2772.00562860234 Delta-E= -0.000002445782 Rises=F Damp=F DIIS: error= 5.67D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00562860234 IErMin= 6 ErrMin= 5.67D-06 ErrMax= 5.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-08 BMatP= 3.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.720D-03 0.192D-02 0.292D-01 0.114D+00 0.194D+00 0.661D+00 Coeff: -0.720D-03 0.192D-02 0.292D-01 0.114D+00 0.194D+00 0.661D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=5.65D-07 MaxDP=3.66D-05 DE=-2.45D-06 OVMax= 8.04D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.34D-07 CP: 1.00D+00 1.07D+00 5.14D-01 7.45D-01 6.22D-01 CP: 7.80D-01 E= -2772.00562865693 Delta-E= -0.000000054590 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00562865693 IErMin= 7 ErrMin= 2.55D-06 ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 8.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-03-0.618D-02 0.210D-02 0.225D-01 0.622D-01 0.394D+00 Coeff-Com: 0.525D+00 Coeff: 0.287D-03-0.618D-02 0.210D-02 0.225D-01 0.622D-01 0.394D+00 Coeff: 0.525D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=3.12D-05 DE=-5.46D-08 OVMax= 6.37D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 1.00D+00 1.07D+00 5.14D-01 7.47D-01 6.36D-01 CP: 8.34D-01 5.78D-01 E= -2772.00562867542 Delta-E= -0.000000018488 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00562867542 IErMin= 8 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 2.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-03-0.380D-02-0.176D-02 0.124D-02 0.153D-01 0.157D+00 Coeff-Com: 0.314D+00 0.517D+00 Coeff: 0.236D-03-0.380D-02-0.176D-02 0.124D-02 0.153D-01 0.157D+00 Coeff: 0.314D+00 0.517D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=9.94D-08 MaxDP=1.16D-05 DE=-1.85D-08 OVMax= 2.68D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.51D-08 CP: 1.00D+00 1.07D+00 5.14D-01 7.48D-01 6.38D-01 CP: 8.44D-01 6.66D-01 6.59D-01 E= -2772.00562867756 Delta-E= -0.000000002139 Rises=F Damp=F DIIS: error= 2.79D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00562867756 IErMin= 9 ErrMin= 2.79D-07 ErrMax= 2.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-10 BMatP= 2.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.866D-04-0.114D-02-0.133D-02-0.309D-02-0.175D-02 0.255D-01 Coeff-Com: 0.965D-01 0.305D+00 0.581D+00 Coeff: 0.866D-04-0.114D-02-0.133D-02-0.309D-02-0.175D-02 0.255D-01 Coeff: 0.965D-01 0.305D+00 0.581D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=2.46D-06 DE=-2.14D-09 OVMax= 4.83D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.24D-08 CP: 1.00D+00 1.07D+00 5.14D-01 7.48D-01 6.37D-01 CP: 8.49D-01 6.76D-01 7.23D-01 7.45D-01 E= -2772.00562867789 Delta-E= -0.000000000331 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00562867789 IErMin=10 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-11 BMatP= 3.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-04-0.154D-03-0.461D-03-0.166D-02-0.242D-02-0.397D-02 Coeff-Com: 0.152D-01 0.101D+00 0.294D+00 0.598D+00 Coeff: 0.185D-04-0.154D-03-0.461D-03-0.166D-02-0.242D-02-0.397D-02 Coeff: 0.152D-01 0.101D+00 0.294D+00 0.598D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=1.05D-06 DE=-3.31D-10 OVMax= 1.53D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.80D-09 CP: 1.00D+00 1.07D+00 5.14D-01 7.48D-01 6.38D-01 CP: 8.49D-01 6.79D-01 7.43D-01 7.92D-01 7.76D-01 E= -2772.00562867800 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 8.57D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2772.00562867800 IErMin=11 ErrMin= 8.57D-08 ErrMax= 8.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-12 BMatP= 3.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-05 0.846D-04-0.974D-04-0.628D-03-0.134D-02-0.680D-02 Coeff-Com: -0.537D-02 0.187D-01 0.103D+00 0.393D+00 0.499D+00 Coeff: -0.164D-05 0.846D-04-0.974D-04-0.628D-03-0.134D-02-0.680D-02 Coeff: -0.537D-02 0.187D-01 0.103D+00 0.393D+00 0.499D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=4.58D-09 MaxDP=5.51D-07 DE=-1.13D-10 OVMax= 7.51D-07 SCF Done: E(RB3LYP) = -2772.00562868 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0072 KE= 2.752238606682D+03 PE=-1.845017594342D+04 EE= 6.941276431696D+03 Leave Link 502 at Thu Oct 23 02:54:09 2014, MaxMem= 1048576000 cpu: 1503.0 (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 02:54:09 2014, MaxMem= 1048576000 cpu: 3.6 (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 02:54:09 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 02:55:04 2014, MaxMem= 1048576000 cpu: 433.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.72028188D-01 3.78794188D-01 2.38161194D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001077323 -0.001233881 0.000383222 2 6 0.000027698 -0.000439782 -0.000275597 3 6 0.000213150 -0.000216710 -0.000533960 4 6 -0.000025505 0.000319519 -0.000146293 5 6 -0.000774803 0.000026731 -0.000371135 6 1 -0.000062263 0.000000499 0.000101270 7 1 0.000055615 -0.000096680 -0.000259176 8 1 -0.000121345 0.000263439 0.000097748 9 1 0.000034648 -0.000136603 -0.000250306 10 8 0.000817625 -0.000328387 -0.000278846 11 8 -0.002169604 0.000757764 0.000114964 12 8 0.000345918 0.000402371 0.000414335 13 1 0.000235661 -0.000222921 0.000292266 14 8 -0.000053813 0.000222051 0.000391258 15 1 0.000302142 0.000034591 -0.000245615 16 6 -0.002439591 0.003754944 -0.000329834 17 8 0.001016314 -0.000787488 0.000313028 18 8 0.000535373 -0.001745510 0.000360823 19 6 -0.000188984 0.000245448 -0.000240929 20 1 0.000226210 -0.000030211 -0.000012129 21 1 0.000141111 -0.000207533 0.000024300 22 1 0.000115867 0.000084641 0.000048614 23 6 0.000085883 0.000812447 0.000993378 24 6 0.000370934 0.000740618 -0.000236758 25 6 0.000142118 -0.000294191 -0.000001967 26 6 -0.000149824 0.000627141 0.000293927 27 6 0.000573388 -0.001176076 0.000816158 28 1 0.000114705 0.000166596 -0.000370326 29 1 -0.000237230 -0.000168590 0.000274292 30 1 0.000056878 0.000066951 -0.000239410 31 1 -0.000888832 -0.000270538 -0.000201286 32 1 0.000386089 -0.000147936 -0.000076171 33 8 0.002009643 -0.000798624 -0.000915579 34 8 -0.001603154 0.000047437 0.000785178 35 8 -0.000350552 -0.000569273 -0.000286893 36 1 -0.000176466 -0.000024966 -0.000321054 37 8 0.000229039 -0.001109900 -0.000161438 38 1 -0.000124804 0.000273204 -0.000026757 39 6 -0.001082776 -0.000454925 0.000830113 40 8 -0.000006512 0.000313107 -0.000401086 41 8 0.000070277 0.000349540 -0.000914899 42 6 0.000292493 0.000330202 0.000286544 43 1 0.000100219 0.000111966 0.000016782 44 1 -0.000097665 -0.000118063 -0.000197747 45 1 -0.000040609 -0.000003321 -0.000049569 46 6 -0.001842471 -0.001839624 -0.000548523 47 6 0.000077147 0.000173736 -0.000099814 48 6 0.000180296 -0.000723984 0.000021025 49 6 0.000187943 -0.000909454 -0.000304488 50 6 0.001117077 0.000753659 -0.000049728 51 1 0.000060283 0.000537627 -0.000449069 52 1 -0.000011551 -0.000187915 0.000184078 53 1 -0.000001593 -0.000249811 -0.000067795 54 1 -0.000588076 0.000162643 -0.000455513 55 1 0.000093041 0.000171685 0.000145602 56 8 -0.000549825 0.000326456 -0.000088325 57 8 0.000083723 0.000731657 0.000122221 58 1 0.000008330 -0.000338822 -0.000037250 59 8 0.000158101 0.000483817 0.000276092 60 1 -0.000352144 -0.000211921 -0.000068546 61 8 0.000925959 0.000270160 0.000315527 62 1 -0.000433644 0.000385409 -0.000134942 63 6 0.004811726 0.005152675 0.001800632 64 8 -0.000912206 -0.001558583 0.000193596 65 8 -0.002098957 -0.002064112 -0.001311061 66 6 -0.000106603 -0.000302918 0.000220425 67 1 -0.000057641 -0.000063843 0.000328453 68 1 0.000086033 -0.000332296 -0.000077371 69 1 -0.000267471 -0.000102448 0.000077650 70 19 0.000450533 0.000367106 0.000513686 ------------------------------------------------------------------- Cartesian Forces: Max 0.005152675 RMS 0.000819819 Leave Link 716 at Thu Oct 23 02:55:04 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. Internal Forces: Max 0.004194905 RMS 0.000560117 Search for a local minimum. Step number 19 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .56012D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 DE= 1.57D-04 DEPred=-3.11D-04 R=-5.04D-01 Trust test=-5.04D-01 RLast= 3.45D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 0 1 0 1 1 1 0 -1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00238 0.00383 0.00435 0.00511 0.00541 Eigenvalues --- 0.00606 0.00642 0.00754 0.00944 0.01006 Eigenvalues --- 0.01146 0.01235 0.01306 0.01428 0.01518 Eigenvalues --- 0.01526 0.01538 0.01551 0.01575 0.01592 Eigenvalues --- 0.01610 0.01624 0.01640 0.01691 0.01778 Eigenvalues --- 0.01920 0.01972 0.02054 0.02117 0.02378 Eigenvalues --- 0.02428 0.02612 0.02880 0.03047 0.03137 Eigenvalues --- 0.03203 0.03469 0.03988 0.04061 0.04088 Eigenvalues --- 0.04519 0.04625 0.04685 0.04740 0.04838 Eigenvalues --- 0.04910 0.04956 0.05046 0.05104 0.05172 Eigenvalues --- 0.05189 0.05332 0.05371 0.05531 0.05618 Eigenvalues --- 0.05725 0.05817 0.06027 0.06116 0.06483 Eigenvalues --- 0.06573 0.06703 0.06769 0.06770 0.06893 Eigenvalues --- 0.07063 0.07169 0.07524 0.07608 0.07713 Eigenvalues --- 0.07975 0.08609 0.08657 0.09107 0.09188 Eigenvalues --- 0.09226 0.09766 0.10013 0.10074 0.10280 Eigenvalues --- 0.10653 0.10810 0.10856 0.11330 0.11657 Eigenvalues --- 0.12218 0.12831 0.13755 0.14629 0.15011 Eigenvalues --- 0.15220 0.15506 0.15581 0.15922 0.15975 Eigenvalues --- 0.15992 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16012 0.16030 0.16066 Eigenvalues --- 0.16160 0.16384 0.16582 0.17484 0.17883 Eigenvalues --- 0.18165 0.18367 0.18908 0.19009 0.19554 Eigenvalues --- 0.19743 0.20104 0.20274 0.20969 0.21728 Eigenvalues --- 0.22789 0.23376 0.23834 0.24172 0.24710 Eigenvalues --- 0.24966 0.25023 0.25080 0.25276 0.25547 Eigenvalues --- 0.25949 0.26013 0.26227 0.26471 0.26724 Eigenvalues --- 0.26899 0.26985 0.27286 0.27571 0.27993 Eigenvalues --- 0.29412 0.29691 0.31315 0.31341 0.31507 Eigenvalues --- 0.31525 0.31546 0.31567 0.31595 0.31623 Eigenvalues --- 0.31762 0.31791 0.31953 0.31996 0.32087 Eigenvalues --- 0.32247 0.32717 0.33537 0.33872 0.33974 Eigenvalues --- 0.34033 0.34127 0.34184 0.34209 0.34242 Eigenvalues --- 0.34406 0.34413 0.36197 0.39054 0.39612 Eigenvalues --- 0.40132 0.40931 0.41658 0.41947 0.42316 Eigenvalues --- 0.42623 0.43409 0.43702 0.44124 0.44181 Eigenvalues --- 0.44347 0.44563 0.44834 0.44843 0.45229 Eigenvalues --- 0.45660 0.45818 0.47423 0.51935 0.54402 Eigenvalues --- 0.55185 0.56289 0.56783 0.57623 0.57749 Eigenvalues --- 0.57816 0.58043 0.58174 0.91451 0.97553 Eigenvalues --- 0.99258 1.01016 1.31169 2.72957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-2.32307428D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 3.07D-04 SmlDif= 1.00D-05 RMS Error= 0.1449600905D-02 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.40533 0.66529 -0.12451 0.05389 Iteration 1 RMS(Cart)= 0.03114873 RMS(Int)= 0.00027425 Iteration 2 RMS(Cart)= 0.00050899 RMS(Int)= 0.00003696 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003696 ITry= 1 IFail=0 DXMaxC= 1.94D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53156 0.00076 -0.00013 0.00070 0.00056 2.53212 R2 2.59954 0.00056 0.00131 -0.00065 0.00066 2.60020 R3 2.85134 0.00035 0.00184 -0.00076 0.00108 2.85242 R4 2.89644 -0.00056 0.00013 -0.00040 -0.00028 2.89617 R5 2.05574 0.00015 0.00043 0.00034 0.00077 2.05652 R6 2.69862 -0.00011 0.00007 -0.00104 -0.00096 2.69765 R7 2.69124 -0.00136 0.00111 -0.00281 -0.00170 2.68954 R8 2.89432 0.00031 0.00018 0.00105 0.00124 2.89555 R9 2.08865 0.00009 0.00053 -0.00004 0.00049 2.08914 R10 2.66692 -0.00068 -0.00090 0.00000 -0.00090 2.66603 R11 2.84548 -0.00002 -0.00031 0.00046 0.00014 2.84563 R12 2.07100 0.00015 0.00081 -0.00042 0.00039 2.07139 R13 2.69290 -0.00019 0.00000 -0.00083 -0.00083 2.69206 R14 2.05163 0.00030 0.00066 0.00004 0.00071 2.05234 R15 2.71882 0.00021 0.00278 -0.00180 0.00097 2.71979 R16 1.83982 -0.00043 -0.00032 -0.00060 -0.00092 1.83891 R17 1.83800 -0.00038 -0.00046 -0.00041 -0.00087 1.83713 R18 2.50518 -0.00013 0.00055 -0.00043 0.00012 2.50530 R19 2.30907 -0.00084 -0.00103 0.00034 -0.00069 2.30838 R20 2.73476 -0.00025 -0.00031 -0.00029 -0.00060 2.73416 R21 2.06657 -0.00017 -0.00037 0.00005 -0.00032 2.06625 R22 2.06092 0.00022 0.00045 -0.00001 0.00044 2.06136 R23 2.05777 -0.00001 0.00004 -0.00001 0.00003 2.05780 R24 2.89942 0.00132 0.00298 -0.00095 0.00204 2.90147 R25 2.07044 0.00031 0.00114 0.00008 0.00122 2.07166 R26 2.70769 -0.00049 -0.00072 -0.00105 -0.00175 2.70594 R27 2.87968 0.00087 0.00188 0.00034 0.00222 2.88190 R28 2.89524 0.00097 -0.00011 0.00259 0.00247 2.89771 R29 2.07454 -0.00026 -0.00016 0.00068 0.00052 2.07506 R30 2.72270 -0.00054 -0.00057 -0.00107 -0.00163 2.72107 R31 2.64834 -0.00051 -0.00194 0.00076 -0.00118 2.64716 R32 2.93127 0.00033 0.00206 -0.00053 0.00152 2.93279 R33 2.07356 0.00019 0.00035 0.00046 0.00081 2.07437 R34 2.67777 0.00014 -0.00041 0.00029 -0.00012 2.67765 R35 2.94419 0.00050 -0.00253 0.00173 -0.00081 2.94338 R36 2.07399 0.00018 0.00112 -0.00035 0.00077 2.07476 R37 2.68339 0.00028 -0.00088 0.00048 -0.00040 2.68299 R38 2.05942 0.00076 0.00108 0.00065 0.00173 2.06115 R39 2.69711 0.00052 0.00198 0.00004 0.00202 2.69913 R40 1.85234 -0.00024 -0.00074 -0.00001 -0.00076 1.85158 R41 1.83362 -0.00030 -0.00047 -0.00038 -0.00085 1.83277 R42 2.55559 0.00043 0.00080 0.00028 0.00108 2.55667 R43 2.28230 0.00071 -0.00011 0.00063 0.00053 2.28283 R44 6.93811 0.00049 -0.04449 0.03052 -0.01395 6.92416 R45 2.74271 0.00017 -0.00046 0.00032 -0.00015 2.74256 R46 5.37009 0.00016 -0.05992 0.03663 -0.02334 5.34675 R47 2.06076 0.00002 0.00001 0.00016 0.00017 2.06093 R48 2.06501 0.00008 0.00036 -0.00022 0.00014 2.06515 R49 2.06008 -0.00004 0.00011 0.00001 0.00011 2.06020 R50 7.16475 -0.00003 -0.07818 0.04733 -0.03083 7.13392 R51 2.94055 -0.00047 0.00036 -0.00146 -0.00111 2.93944 R52 2.06901 0.00047 0.00083 0.00020 0.00103 2.07004 R53 2.68609 -0.00045 0.00043 -0.00095 -0.00052 2.68557 R54 2.88972 -0.00055 -0.00167 0.00065 -0.00102 2.88870 R55 2.89676 0.00082 0.00102 0.00149 0.00251 2.89927 R56 2.06699 0.00015 0.00042 0.00017 0.00059 2.06758 R57 2.67976 0.00007 -0.00017 -0.00048 -0.00065 2.67911 R58 2.67241 0.00016 0.00003 0.00013 0.00016 2.67257 R59 2.89477 0.00073 0.00130 0.00104 0.00234 2.89711 R60 2.06441 0.00018 0.00074 -0.00020 0.00054 2.06495 R61 2.67997 -0.00031 -0.00067 -0.00017 -0.00084 2.67913 R62 2.89460 0.00089 0.00021 0.00287 0.00308 2.89767 R63 2.08012 -0.00006 0.00038 -0.00014 0.00024 2.08036 R64 2.68966 -0.00078 -0.00113 -0.00003 -0.00115 2.68851 R65 2.06397 0.00063 0.00147 -0.00007 0.00140 2.06536 R66 1.83507 -0.00027 -0.00042 -0.00046 -0.00088 1.83419 R67 1.84224 -0.00038 -0.00051 -0.00040 -0.00092 1.84132 R68 1.84360 -0.00060 -0.00073 -0.00047 -0.00119 1.84240 R69 2.54252 -0.00182 -0.00145 -0.00092 -0.00238 2.54015 R70 2.29206 0.00002 0.00027 -0.00016 0.00010 2.29216 R71 2.72189 -0.00067 0.00013 -0.00122 -0.00109 2.72080 R72 2.06688 0.00002 -0.00018 0.00027 0.00009 2.06697 R73 2.06611 0.00033 0.00044 0.00020 0.00064 2.06675 R74 2.05965 -0.00002 -0.00004 0.00002 -0.00002 2.05963 A1 2.18345 -0.00008 0.00169 -0.00148 0.00025 2.18370 A2 2.15037 -0.00048 0.00200 -0.00067 0.00131 2.15168 A3 1.94472 0.00055 -0.00377 0.00221 -0.00157 1.94315 A4 1.95321 0.00008 -0.00148 0.00127 -0.00022 1.95300 A5 1.89531 0.00051 0.00283 0.00070 0.00355 1.89886 A6 1.99494 -0.00063 0.00001 -0.00095 -0.00095 1.99400 A7 1.85064 0.00001 0.00175 -0.00109 0.00064 1.85128 A8 1.92876 0.00027 -0.00002 -0.00155 -0.00156 1.92720 A9 1.83078 -0.00021 -0.00292 0.00168 -0.00125 1.82953 A10 1.93575 0.00024 0.00179 -0.00107 0.00075 1.93650 A11 1.84507 -0.00007 -0.00003 0.00057 0.00053 1.84560 A12 1.90548 -0.00037 -0.00078 -0.00120 -0.00199 1.90349 A13 1.88440 -0.00002 -0.00016 -0.00006 -0.00021 1.88418 A14 1.95972 0.00001 -0.00045 -0.00030 -0.00077 1.95896 A15 1.93005 0.00022 -0.00033 0.00215 0.00183 1.93188 A16 1.91912 -0.00013 -0.00176 0.00154 -0.00018 1.91894 A17 1.88412 -0.00003 0.00108 -0.00113 -0.00005 1.88407 A18 1.93458 0.00026 0.00007 0.00005 0.00010 1.93469 A19 1.91702 0.00005 0.00097 0.00112 0.00208 1.91910 A20 1.99332 -0.00005 -0.00013 -0.00103 -0.00117 1.99215 A21 1.81013 -0.00009 0.00001 -0.00071 -0.00069 1.80943 A22 2.11223 0.00005 -0.00027 0.00056 0.00033 2.11256 A23 2.09200 -0.00003 0.00061 -0.00083 -0.00024 2.09177 A24 2.07813 -0.00002 -0.00054 0.00032 -0.00023 2.07790 A25 2.01182 -0.00019 0.00232 -0.00090 0.00148 2.01330 A26 2.08502 -0.00098 0.00143 -0.00723 -0.00579 2.07923 A27 1.86774 -0.00013 -0.00113 0.00012 -0.00101 1.86674 A28 1.89074 -0.00007 -0.00051 0.00039 -0.00012 1.89063 A29 2.09852 0.00006 0.00017 0.00033 0.00017 2.09869 A30 2.08501 0.00052 0.00059 0.00185 0.00211 2.08712 A31 2.09966 -0.00058 -0.00068 -0.00219 -0.00320 2.09646 A32 2.11696 -0.00037 -0.00170 0.00036 -0.00133 2.11563 A33 1.92803 -0.00006 0.00014 0.00001 0.00015 1.92817 A34 1.92621 -0.00004 -0.00055 0.00019 -0.00036 1.92586 A35 1.83196 -0.00021 -0.00004 -0.00115 -0.00119 1.83077 A36 1.92916 0.00009 0.00043 -0.00005 0.00037 1.92953 A37 1.91748 0.00018 0.00076 0.00022 0.00098 1.91846 A38 1.92891 0.00003 -0.00076 0.00074 -0.00002 1.92889 A39 1.89273 -0.00012 -0.00200 0.00110 -0.00091 1.89182 A40 1.92053 -0.00045 0.00534 -0.00231 0.00308 1.92361 A41 1.92973 0.00080 0.00021 0.00098 0.00117 1.93090 A42 1.92124 0.00024 -0.00137 0.00035 -0.00102 1.92022 A43 1.86373 -0.00036 -0.00145 -0.00161 -0.00305 1.86069 A44 1.93468 -0.00010 -0.00103 0.00154 0.00048 1.93516 A45 1.87610 -0.00074 -0.00156 -0.00087 -0.00245 1.87365 A46 1.94688 -0.00039 -0.00085 0.00268 0.00191 1.94879 A47 2.03379 0.00419 0.00419 0.00251 0.00668 2.04047 A48 1.89903 0.00074 0.00226 0.00001 0.00224 1.90127 A49 1.81190 -0.00145 -0.00128 -0.00136 -0.00263 1.80927 A50 1.88793 -0.00250 -0.00269 -0.00333 -0.00607 1.88187 A51 1.90127 -0.00029 -0.00044 0.00193 0.00151 1.90278 A52 1.87201 0.00008 -0.00027 0.00010 -0.00018 1.87183 A53 1.96190 0.00076 0.00058 0.00222 0.00282 1.96472 A54 1.89370 0.00005 0.00005 -0.00192 -0.00188 1.89182 A55 1.89942 -0.00068 -0.00267 0.00017 -0.00251 1.89691 A56 1.93416 0.00007 0.00274 -0.00258 0.00015 1.93432 A57 1.95898 0.00021 0.00279 0.00113 0.00397 1.96295 A58 1.85508 -0.00009 -0.00358 0.00122 -0.00236 1.85272 A59 1.94189 -0.00014 0.00361 -0.00202 0.00159 1.94348 A60 1.87792 -0.00010 -0.00601 0.00327 -0.00276 1.87516 A61 1.88120 0.00028 0.00300 -0.00173 0.00130 1.88250 A62 1.94873 -0.00016 -0.00027 -0.00167 -0.00195 1.94678 A63 1.81803 0.00009 -0.00012 0.00373 0.00361 1.82165 A64 1.97888 0.00052 0.00838 -0.00750 0.00088 1.97975 A65 1.92103 -0.00054 -0.00515 0.00149 -0.00367 1.91736 A66 1.88338 -0.00034 -0.00128 0.00243 0.00117 1.88455 A67 1.91977 0.00029 0.00165 -0.00076 0.00089 1.92066 A68 1.93829 -0.00001 -0.00321 0.00088 -0.00236 1.93593 A69 2.02548 0.00085 0.00102 0.00387 0.00506 2.03054 A70 2.09753 0.00208 -0.00206 0.00118 -0.00089 2.09664 A71 1.86248 0.00045 0.00140 -0.00125 0.00015 1.86263 A72 1.88990 -0.00004 0.00042 -0.00049 -0.00007 1.88983 A73 2.00276 0.00021 -0.00329 0.00406 0.00085 2.00361 A74 2.11844 -0.00016 0.00265 -0.00278 -0.00009 2.11836 A75 1.35230 0.00023 0.00996 -0.00518 0.00475 1.35705 A76 2.16197 -0.00004 0.00053 -0.00136 -0.00077 2.16121 A77 2.64945 0.00038 -0.00346 0.00071 -0.00258 2.64687 A78 2.00318 0.00048 0.00271 -0.00162 0.00112 2.00431 A79 1.92263 -0.00007 0.00215 -0.00058 0.00155 1.92418 A80 1.92364 -0.00014 -0.00105 -0.00146 -0.00253 1.92110 A81 1.84036 0.00020 -0.00041 0.00177 0.00139 1.84174 A82 1.90706 -0.00009 0.00062 -0.00098 -0.00035 1.90672 A83 1.93548 0.00001 -0.00087 0.00042 -0.00046 1.93502 A84 2.57020 -0.00011 0.00740 -0.00514 0.00227 2.57247 A85 1.93409 0.00009 -0.00046 0.00088 0.00044 1.93452 A86 1.69712 0.00025 -0.00489 0.00475 -0.00011 1.69700 A87 1.31499 -0.00014 -0.00376 0.00125 -0.00257 1.31242 A88 1.88388 0.00038 0.00270 -0.00455 -0.00185 1.88203 A89 1.93743 0.00033 -0.00014 0.00076 0.00063 1.93806 A90 1.93194 -0.00068 0.00049 0.00106 0.00155 1.93349 A91 1.90963 0.00001 0.00048 0.00083 0.00131 1.91094 A92 1.93168 -0.00002 -0.00128 0.00034 -0.00094 1.93074 A93 1.86969 -0.00001 -0.00231 0.00165 -0.00066 1.86902 A94 1.93846 -0.00004 0.00010 -0.00014 -0.00003 1.93843 A95 1.94620 -0.00013 -0.00089 0.00156 0.00066 1.94687 A96 1.84890 0.00050 0.00139 0.00032 0.00170 1.85060 A97 1.82250 -0.00003 0.00023 -0.00058 -0.00036 1.82214 A98 1.94225 -0.00019 -0.00044 -0.00051 -0.00095 1.94130 A99 1.96799 -0.00014 -0.00045 -0.00065 -0.00110 1.96689 A100 1.92628 0.00008 0.00065 -0.00095 -0.00030 1.92599 A101 1.89627 -0.00018 -0.00080 0.00107 0.00028 1.89655 A102 1.96424 -0.00001 -0.00018 -0.00078 -0.00096 1.96328 A103 1.88986 0.00012 0.00063 0.00046 0.00108 1.89094 A104 1.91936 0.00001 -0.00030 0.00118 0.00088 1.92024 A105 1.86528 -0.00003 0.00000 -0.00093 -0.00093 1.86435 A106 1.92228 -0.00042 0.00098 -0.00083 0.00015 1.92243 A107 1.90324 0.00015 -0.00023 -0.00079 -0.00102 1.90222 A108 1.91402 0.00002 0.00089 0.00069 0.00158 1.91560 A109 1.88177 -0.00007 -0.00064 0.00117 0.00053 1.88230 A110 1.92971 0.00055 -0.00041 0.00058 0.00017 1.92988 A111 1.91237 -0.00023 -0.00062 -0.00085 -0.00147 1.91090 A112 1.89312 -0.00136 -0.00218 0.00242 0.00023 1.89335 A113 1.92259 0.00092 0.00078 0.00010 0.00088 1.92347 A114 1.93560 0.00001 -0.00218 -0.00066 -0.00285 1.93275 A115 1.84654 0.00022 0.00073 -0.00051 0.00022 1.84676 A116 1.93064 -0.00011 0.00156 -0.00215 -0.00058 1.93005 A117 1.93302 0.00030 0.00138 0.00085 0.00223 1.93525 A118 1.99684 -0.00013 -0.00013 -0.00161 -0.00174 1.99511 A119 1.90113 0.00002 -0.00021 0.00042 0.00021 1.90135 A120 1.85936 -0.00006 -0.00019 0.00029 0.00010 1.85945 A121 1.85586 -0.00004 -0.00103 0.00195 0.00092 1.85678 A122 2.07535 -0.00083 -0.00113 0.00033 -0.00081 2.07454 A123 2.13868 0.00056 -0.00098 0.00099 0.00000 2.13868 A124 2.06915 0.00027 -0.00015 -0.00137 -0.00153 2.06762 A125 2.15771 -0.00162 -0.00228 -0.00204 -0.00432 2.15339 A126 1.94199 -0.00045 -0.00052 -0.00133 -0.00186 1.94014 A127 1.94814 0.00008 -0.00075 0.00110 0.00036 1.94849 A128 1.83412 -0.00024 -0.00042 -0.00079 -0.00121 1.83290 A129 1.92741 0.00010 0.00044 -0.00020 0.00024 1.92765 A130 1.90304 0.00038 0.00094 0.00108 0.00202 1.90506 A131 1.90625 0.00013 0.00033 0.00016 0.00049 1.90674 A132 0.64338 0.00016 0.00672 -0.00406 0.00259 0.64597 D1 -0.00595 -0.00029 -0.00622 0.00099 -0.00522 -0.01118 D2 -3.10349 0.00001 -0.00142 -0.00033 -0.00174 -3.10523 D3 3.02322 -0.00034 -0.00729 0.00188 -0.00540 3.01782 D4 -0.07431 -0.00003 -0.00249 0.00056 -0.00192 -0.07623 D5 0.34473 -0.00026 -0.00907 0.00574 -0.00330 0.34142 D6 -2.69587 -0.00017 -0.00839 0.00508 -0.00329 -2.69916 D7 2.11178 0.00101 -0.02502 0.03485 0.00984 2.12162 D8 -1.03005 -0.00093 -0.02967 -0.00621 -0.03590 -1.06595 D9 -1.12857 0.00095 -0.02569 0.03544 0.00976 -1.11881 D10 2.01279 -0.00100 -0.03034 -0.00562 -0.03598 1.97681 D11 3.11631 0.00022 -0.00253 -0.00039 -0.00290 3.11340 D12 1.07812 0.00017 -0.00323 -0.00010 -0.00333 1.07479 D13 -0.99850 0.00014 -0.00243 -0.00233 -0.00476 -1.00326 D14 1.07940 -0.00015 -0.00557 -0.00022 -0.00577 1.07363 D15 -0.95879 -0.00021 -0.00627 0.00007 -0.00620 -0.96499 D16 -3.03541 -0.00024 -0.00547 -0.00216 -0.00762 -3.04303 D17 -0.95759 0.00014 -0.00382 -0.00222 -0.00603 -0.96362 D18 -2.99578 0.00009 -0.00452 -0.00193 -0.00646 -3.00223 D19 1.21079 0.00006 -0.00372 -0.00416 -0.00788 1.20291 D20 -0.85780 0.00043 0.01481 -0.00689 0.00792 -0.84988 D21 -2.95952 0.00005 0.01407 -0.00816 0.00592 -2.95360 D22 1.28199 -0.00017 0.01465 -0.00669 0.00797 1.28997 D23 -1.39268 0.00004 0.01746 -0.01776 -0.00029 -1.39296 D24 0.82923 -0.00013 0.01543 -0.01811 -0.00268 0.82656 D25 2.81664 -0.00010 0.01592 -0.01920 -0.00330 2.81334 D26 -0.74583 0.00004 -0.00762 0.00667 -0.00096 -0.74679 D27 1.34529 0.00001 -0.00682 0.00825 0.00142 1.34671 D28 -2.96648 0.00003 -0.00618 0.00681 0.00063 -2.96585 D29 1.26804 0.00008 -0.00678 0.00674 -0.00005 1.26799 D30 -2.92403 0.00005 -0.00598 0.00831 0.00234 -2.92169 D31 -0.95261 0.00006 -0.00534 0.00688 0.00154 -0.95107 D32 -2.88300 0.00034 -0.00759 0.00921 0.00162 -2.88138 D33 -0.79188 0.00031 -0.00679 0.01079 0.00400 -0.78788 D34 1.17954 0.00032 -0.00615 0.00935 0.00321 1.18274 D35 -2.91749 -0.00010 -0.00332 0.00213 -0.00120 -2.91869 D36 -0.76328 -0.00005 -0.00190 -0.00030 -0.00220 -0.76548 D37 1.34273 0.00007 -0.00264 0.00093 -0.00171 1.34101 D38 0.22845 0.00025 0.01346 -0.00659 0.00688 0.23532 D39 -2.95686 -0.00006 0.00872 -0.00531 0.00342 -2.95344 D40 -1.84255 0.00033 0.01261 -0.00683 0.00578 -1.83677 D41 1.25533 0.00003 0.00788 -0.00555 0.00232 1.25765 D42 2.41591 0.00044 0.01203 -0.00606 0.00598 2.42188 D43 -0.76940 0.00013 0.00730 -0.00478 0.00252 -0.76688 D44 1.23229 -0.00006 -0.00057 -0.00093 -0.00150 1.23079 D45 -0.94699 -0.00004 0.00183 -0.00225 -0.00043 -0.94742 D46 -3.03296 -0.00002 0.00072 -0.00260 -0.00188 -3.03484 D47 2.80945 0.00016 0.00457 0.01438 0.01894 2.82840 D48 -1.43094 0.00007 0.00722 0.01581 0.02303 -1.40792 D49 0.75203 0.00003 0.00518 0.01251 0.01770 0.76973 D50 -0.08410 -0.00070 0.01569 -0.03106 -0.01532 -0.09942 D51 3.05774 0.00126 0.02037 0.01034 0.03066 3.08840 D52 -0.91924 0.00015 -0.01322 0.01472 0.00151 -0.91774 D53 1.21947 0.00019 -0.01295 0.01479 0.00184 1.22131 D54 -2.98519 0.00009 -0.01416 0.01511 0.00095 -2.98424 D55 3.06819 0.00049 0.01350 -0.00446 0.00904 3.07724 D56 0.96023 0.00001 0.00448 0.00108 0.00554 0.96577 D57 -1.15670 0.00005 0.00820 -0.00105 0.00716 -1.14954 D58 0.96584 0.00055 0.01320 -0.00418 0.00901 0.97484 D59 -1.14213 0.00006 0.00418 0.00136 0.00550 -1.13663 D60 3.02413 0.00011 0.00791 -0.00076 0.00712 3.03125 D61 -1.17714 0.00044 0.01070 -0.00521 0.00549 -1.17164 D62 2.99808 -0.00005 0.00168 0.00033 0.00199 3.00007 D63 0.88116 0.00000 0.00540 -0.00180 0.00361 0.88476 D64 0.75480 0.00009 -0.02637 0.00232 -0.02405 0.73075 D65 -1.33027 0.00037 -0.02638 0.00219 -0.02422 -1.35449 D66 2.89486 0.00073 -0.02312 0.00301 -0.02012 2.87474 D67 2.05799 0.00040 -0.00432 -0.01139 -0.01564 2.04235 D68 -1.07852 -0.00022 -0.01934 0.00426 -0.01499 -1.09351 D69 1.66553 0.00044 -0.01119 -0.00256 -0.01385 1.65168 D70 -2.16948 0.00048 -0.00744 -0.01048 -0.01787 -2.18735 D71 0.97719 -0.00014 -0.02246 0.00517 -0.01722 0.95997 D72 -2.56193 0.00052 -0.01431 -0.00166 -0.01609 -2.57802 D73 -0.07672 0.00049 -0.01055 -0.01018 -0.02070 -0.09742 D74 3.06995 -0.00013 -0.02557 0.00547 -0.02005 3.04990 D75 -0.46918 0.00053 -0.01742 -0.00135 -0.01891 -0.48809 D76 1.01478 0.00008 -0.00363 0.01210 0.00848 1.02326 D77 -1.03161 0.00013 -0.00331 0.01330 0.01000 -1.02161 D78 3.12138 -0.00049 -0.00691 0.01507 0.00817 3.12955 D79 -1.06564 -0.00014 -0.00491 0.01108 0.00617 -1.05947 D80 -3.11203 -0.00008 -0.00459 0.01228 0.00769 -3.10434 D81 1.04096 -0.00071 -0.00820 0.01405 0.00586 1.04681 D82 3.03799 0.00021 -0.00388 0.01126 0.00737 3.04535 D83 0.99159 0.00026 -0.00356 0.01246 0.00890 1.00049 D84 -1.13860 -0.00036 -0.00716 0.01423 0.00706 -1.13154 D85 0.35367 0.00002 0.02720 -0.00836 0.01885 0.37253 D86 -1.71308 0.00069 0.02821 -0.00891 0.01930 -1.69378 D87 2.61248 0.00327 0.02995 -0.00566 0.02429 2.63677 D88 1.19586 0.00052 0.00153 0.00582 0.00738 1.20324 D89 -3.02871 0.00087 0.00097 0.00516 0.00612 -3.02258 D90 -1.01331 -0.00005 0.00177 0.00309 0.00484 -1.00847 D91 0.62532 0.00005 -0.01666 -0.00716 -0.02379 0.60153 D92 2.67385 -0.00002 -0.02460 -0.00185 -0.02643 2.64742 D93 -1.48440 -0.00036 -0.02512 -0.00429 -0.02940 -1.51379 D94 2.65789 0.00001 -0.01719 -0.00704 -0.02422 2.63367 D95 -1.57676 -0.00006 -0.02513 -0.00173 -0.02686 -1.60362 D96 0.54817 -0.00039 -0.02565 -0.00418 -0.02982 0.51834 D97 -1.51922 -0.00028 -0.01543 -0.01121 -0.02662 -1.54584 D98 0.52931 -0.00034 -0.02337 -0.00590 -0.02926 0.50005 D99 2.65424 -0.00068 -0.02389 -0.00834 -0.03223 2.62202 D100 1.53623 0.00042 -0.00247 -0.00069 -0.00318 1.53305 D101 -2.63929 0.00008 -0.00447 0.00328 -0.00119 -2.64048 D102 -0.55830 -0.00025 -0.00444 -0.00053 -0.00497 -0.56327 D103 -1.60560 -0.00021 0.01144 0.00077 0.01221 -1.59339 D104 0.39856 -0.00002 0.01517 0.00268 0.01786 0.41641 D105 2.50392 0.00012 0.01446 0.00382 0.01827 2.52220 D106 2.64273 -0.00015 0.01793 -0.00336 0.01457 2.65729 D107 -1.63630 0.00004 0.02166 -0.00145 0.02022 -1.61608 D108 0.46906 0.00017 0.02095 -0.00030 0.02064 0.48970 D109 0.53874 -0.00005 0.01995 -0.00225 0.01771 0.55645 D110 2.54290 0.00013 0.02368 -0.00034 0.02336 2.56626 D111 -1.63492 0.00027 0.02297 0.00081 0.02377 -1.61114 D112 -1.29489 0.00020 0.00974 -0.00519 0.00455 -1.29034 D113 2.83351 -0.00016 0.00180 -0.00413 -0.00234 2.83118 D114 0.77462 -0.00011 0.00743 -0.00610 0.00134 0.77595 D115 2.23838 -0.00192 0.00397 -0.00702 -0.00306 2.23533 D116 -2.03133 -0.00192 0.00403 -0.00621 -0.00218 -2.03352 D117 0.11495 -0.00090 0.00482 -0.00552 -0.00070 0.11425 D118 3.07071 -0.00055 -0.00928 0.00918 -0.00012 3.07059 D119 -0.07610 0.00008 0.00613 -0.00692 -0.00079 -0.07689 D120 2.89432 -0.00031 -0.01106 0.01159 0.00055 2.89487 D121 -1.02200 0.00043 0.01499 -0.00726 0.00780 -1.01419 D122 -0.82608 0.00020 -0.00127 -0.00016 -0.00141 -0.82749 D123 1.27962 -0.00004 0.00022 -0.00270 -0.00247 1.27715 D124 -2.91539 0.00011 -0.00112 -0.00139 -0.00248 -2.91787 D125 -0.82974 -0.00033 -0.00398 -0.00330 -0.00728 -0.83702 D126 1.68961 -0.00016 0.00176 -0.00498 -0.00321 1.68641 D127 -2.67901 -0.00013 0.00231 -0.00512 -0.00283 -2.68184 D128 3.10289 0.00072 0.00340 -0.00275 0.00066 3.10355 D129 1.04048 0.00021 0.00320 -0.00380 -0.00060 1.03988 D130 -1.05381 -0.00022 0.00026 -0.00335 -0.00309 -1.05690 D131 1.01017 0.00027 0.00120 -0.00136 -0.00016 1.01001 D132 -1.05225 -0.00024 0.00099 -0.00241 -0.00142 -1.05366 D133 3.13664 -0.00067 -0.00195 -0.00195 -0.00390 3.13274 D134 -1.06381 0.00052 0.00385 -0.00459 -0.00074 -1.06455 D135 -3.12622 0.00001 0.00365 -0.00564 -0.00199 -3.12822 D136 1.06267 -0.00042 0.00071 -0.00519 -0.00448 1.05819 D137 1.06205 0.00044 0.00222 0.00145 0.00367 1.06572 D138 -1.01527 -0.00023 -0.00133 0.00607 0.00474 -1.01053 D139 -3.11006 -0.00020 0.00128 0.00424 0.00552 -3.10454 D140 -1.55548 0.00128 0.02411 0.02388 0.04800 -1.50747 D141 1.58240 -0.00156 -0.03169 0.00868 -0.02302 1.55938 D142 0.53251 0.00129 0.02697 0.01910 0.04609 0.57860 D143 -2.61279 -0.00154 -0.02883 0.00391 -0.02494 -2.63773 D144 2.61316 0.00128 0.02544 0.02129 0.04674 2.65990 D145 -0.53215 -0.00156 -0.03037 0.00610 -0.02428 -0.55643 D146 2.93273 0.00001 -0.00046 0.00015 -0.00030 2.93242 D147 0.86307 -0.00008 -0.00112 -0.00050 -0.00161 0.86145 D148 -1.19901 0.00008 -0.00049 0.00043 -0.00006 -1.19907 D149 0.90782 0.00015 -0.00025 0.00000 -0.00025 0.90757 D150 -1.16184 0.00006 -0.00091 -0.00065 -0.00156 -1.16340 D151 3.05927 0.00022 -0.00028 0.00027 -0.00001 3.05926 D152 -1.23927 0.00007 -0.00007 -0.00034 -0.00041 -1.23968 D153 2.97426 -0.00002 -0.00073 -0.00099 -0.00172 2.97253 D154 0.91218 0.00014 -0.00010 -0.00007 -0.00017 0.91201 D155 -0.97037 -0.00023 -0.00237 -0.00018 -0.00255 -0.97291 D156 -3.06506 -0.00010 -0.00216 -0.00048 -0.00264 -3.06770 D157 1.10715 0.00022 -0.00152 0.00088 -0.00065 1.10650 D158 -2.88113 0.00010 0.00887 -0.00058 0.00829 -2.87284 D159 -0.77239 0.00025 0.00962 -0.00084 0.00878 -0.76362 D160 1.26882 0.00000 0.00931 -0.00234 0.00698 1.27579 D161 -0.97350 0.00044 0.00275 0.00101 0.00376 -0.96974 D162 1.08818 0.00019 0.00241 0.00147 0.00388 1.09206 D163 -3.10095 0.00001 0.00205 0.00037 0.00241 -3.09854 D164 1.10008 0.00035 0.00254 0.00204 0.00458 1.10466 D165 -3.12143 0.00010 0.00220 0.00250 0.00470 -3.11673 D166 -1.02737 -0.00008 0.00184 0.00139 0.00323 -1.02414 D167 3.13236 0.00038 0.00274 0.00183 0.00457 3.13693 D168 -1.08915 0.00014 0.00239 0.00230 0.00469 -1.08446 D169 1.00491 -0.00005 0.00203 0.00119 0.00322 1.00813 D170 -0.71536 -0.00021 -0.00390 -0.00083 -0.00473 -0.72010 D171 1.43995 -0.00010 -0.00341 -0.00174 -0.00515 1.43480 D172 -2.79559 0.00003 -0.00282 -0.00110 -0.00392 -2.79952 D173 -1.02402 0.00058 -0.00145 -0.00194 -0.00339 -1.02742 D174 1.01863 -0.00044 -0.00322 0.00067 -0.00255 1.01608 D175 3.11137 -0.00027 -0.00015 -0.00175 -0.00190 3.10947 D176 -3.09888 0.00068 -0.00134 -0.00122 -0.00256 -3.10144 D177 -1.05622 -0.00034 -0.00312 0.00140 -0.00172 -1.05794 D178 1.03652 -0.00017 -0.00005 -0.00102 -0.00108 1.03544 D179 1.09410 0.00068 0.00004 -0.00124 -0.00120 1.09290 D180 3.13676 -0.00033 -0.00173 0.00138 -0.00036 3.13640 D181 -1.05369 -0.00017 0.00134 -0.00105 0.00029 -1.05340 D182 -0.75052 -0.00005 -0.00040 0.00194 0.00154 -0.74898 D183 -2.87353 0.00011 -0.00194 0.00214 0.00020 -2.87333 D184 1.33795 0.00000 -0.00052 0.00087 0.00036 1.33831 D185 -0.13362 -0.00109 -0.02340 -0.01165 -0.03501 -0.16863 D186 3.01154 0.00163 0.03020 0.00294 0.03310 3.04463 D187 -1.05262 -0.00005 -0.00191 -0.00275 -0.00465 -1.05727 D188 1.10923 -0.00019 -0.00227 -0.00318 -0.00545 1.10378 D189 -3.10979 -0.00014 -0.00251 -0.00289 -0.00540 -3.11519 Item Value Threshold Converged? Maximum Force 0.004195 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.193688 0.001800 NO RMS Displacement 0.031224 0.001200 NO Predicted change in Energy=-4.145433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:55:04 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.834253 0.115302 1.614093 2 6 0 -3.259437 -1.493389 -0.027557 3 6 0 -4.470234 -0.993207 -0.822922 4 6 0 -4.615053 0.527396 -0.702022 5 6 0 -4.379187 0.954246 0.722661 6 1 0 -5.353784 -1.458499 -0.348547 7 1 0 -3.870594 0.990968 -1.359584 8 1 0 -4.616503 1.973179 1.014148 9 1 0 -3.158452 -2.575693 -0.079822 10 8 0 -3.454104 -1.180807 1.351667 11 8 0 -2.031481 -0.862773 -0.374056 12 8 0 -4.345729 -1.412775 -2.164122 13 1 0 -5.006002 -0.916962 -2.679046 14 8 0 -5.859214 0.962780 -1.242324 15 1 0 -6.570268 0.667664 -0.648679 16 6 0 -3.432953 0.533808 3.007727 17 8 0 -3.958557 -0.070928 4.063966 18 8 0 -2.584823 1.400242 3.156484 19 6 0 -5.010686 -1.053483 3.919057 20 1 0 -5.832726 -0.648507 3.322572 21 1 0 -4.619156 -1.963949 3.463362 22 1 0 -5.351172 -1.250825 4.934400 23 6 0 -0.359174 -0.147983 -1.863486 24 6 0 0.976692 -1.025869 -0.020030 25 6 0 0.970462 -2.281389 -0.900344 26 6 0 -0.488152 -2.589363 -1.331846 27 6 0 -1.329019 -1.297022 -1.552794 28 1 0 0.260891 -0.440427 -2.718946 29 1 0 1.332039 -3.113734 -0.282741 30 1 0 -0.418233 -3.105656 -2.298270 31 1 0 -2.032086 -1.425933 -2.376651 32 1 0 0.328713 -1.227894 0.843151 33 8 0 0.469148 0.121334 -0.726936 34 8 0 2.199137 -0.665089 0.561133 35 8 0 1.766405 -2.134120 -2.063329 36 1 0 2.676212 -2.402763 -1.818142 37 8 0 -1.156911 -3.383731 -0.363598 38 1 0 -0.813512 -4.288818 -0.422915 39 6 0 -1.124333 1.101511 -2.286606 40 8 0 -0.975989 2.164066 -1.462348 41 8 0 -1.808208 1.113121 -3.282346 42 6 0 -1.627992 3.380179 -1.912053 43 1 0 -1.399415 3.564764 -2.962331 44 1 0 -2.710353 3.293013 -1.788863 45 1 0 -1.228734 4.175389 -1.282141 46 6 0 3.773910 1.161797 0.335860 47 6 0 5.273051 0.089660 1.849674 48 6 0 4.942102 -1.287619 1.260249 49 6 0 4.460064 -1.145836 -0.188160 50 6 0 3.267392 -0.184495 -0.256151 51 1 0 4.617529 1.500683 -0.275211 52 1 0 4.137258 -1.735417 1.848258 53 1 0 5.272629 -0.718915 -0.795954 54 1 0 2.934363 -0.049290 -1.288301 55 1 0 5.413087 0.030355 2.933169 56 8 0 4.198734 0.999469 1.682270 57 8 0 6.455956 0.517212 1.203090 58 1 0 6.838934 1.255763 1.703050 59 8 0 6.040760 -2.181625 1.320877 60 1 0 6.832003 -1.665274 1.082672 61 8 0 4.102785 -2.422972 -0.703272 62 1 0 4.797375 -3.041559 -0.410973 63 6 0 2.657996 2.206519 0.339830 64 8 0 2.461781 2.950521 -0.762351 65 8 0 1.892432 2.339821 1.271181 66 6 0 3.368172 2.963637 -1.880947 67 1 0 4.361782 3.307986 -1.580035 68 1 0 3.432601 1.982271 -2.359383 69 1 0 2.939578 3.678359 -2.583359 70 19 0 -0.644016 1.662334 1.302329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1404533 0.0569064 0.0563464 Leave Link 202 at Thu Oct 23 02:55:04 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5985.1611515849 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= 70 NActive= 70 NUniq= 70 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 02:55:04 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= 668 RedAO= T EigKep= 1.03D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 649 651 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:55:05 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:55:06 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.000113 0.005738 -0.002288 Rot= 1.000000 0.000069 0.000214 0.000013 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= -2771.82251388856 Leave Link 401 at Thu Oct 23 02:55:18 2014, MaxMem= 1048576000 cpu: 95.9 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00127913097 DIIS: error= 1.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00127913097 IErMin= 1 ErrMin= 1.66D-03 ErrMax= 1.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-03 BMatP= 2.41D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.927 Goal= None Shift= 0.000 GapD= 0.927 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.43D-04 MaxDP=9.39D-03 OVMax= 1.05D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.43D-04 CP: 1.00D+00 E= -2772.00581849766 Delta-E= -0.004539366684 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00581849766 IErMin= 2 ErrMin= 1.37D-04 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-05 BMatP= 2.41D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: -0.539D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.538D-01 0.105D+01 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=1.40D-03 DE=-4.54D-03 OVMax= 2.00D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.54D-05 CP: 1.00D+00 1.06D+00 E= -2772.00582847833 Delta-E= -0.000009980678 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00582847833 IErMin= 2 ErrMin= 1.37D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-05 BMatP= 5.47D-05 IDIUse=3 WtCom= 4.49D-01 WtEn= 5.51D-01 Coeff-Com: -0.469D-01 0.618D+00 0.429D+00 Coeff-En: 0.000D+00 0.446D+00 0.554D+00 Coeff: -0.210D-01 0.523D+00 0.498D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=1.20D-03 DE=-9.98D-06 OVMax= 1.58D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.51D-06 CP: 1.00D+00 1.08D+00 3.97D-01 E= -2772.00588292947 Delta-E= -0.000054451131 Rises=F Damp=F DIIS: error= 9.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00588292947 IErMin= 4 ErrMin= 9.11D-05 ErrMax= 9.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 5.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-01 0.176D+00 0.310D+00 0.530D+00 Coeff: -0.161D-01 0.176D+00 0.310D+00 0.530D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=5.43D-04 DE=-5.45D-05 OVMax= 8.78D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.11D-06 CP: 1.00D+00 1.08D+00 5.32D-01 6.73D-01 E= -2772.00589279973 Delta-E= -0.000009870269 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00589279973 IErMin= 5 ErrMin= 3.58D-05 ErrMax= 3.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 1.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-02 0.572D-01 0.166D+00 0.360D+00 0.423D+00 Coeff: -0.613D-02 0.572D-01 0.166D+00 0.360D+00 0.423D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=1.85D-04 DE=-9.87D-06 OVMax= 3.05D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.12D-07 CP: 1.00D+00 1.08D+00 5.46D-01 7.35D-01 6.11D-01 E= -2772.00589382080 Delta-E= -0.000001021068 Rises=F Damp=F DIIS: error= 6.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00589382080 IErMin= 6 ErrMin= 6.15D-06 ErrMax= 6.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-08 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-03-0.260D-02 0.327D-01 0.970D-01 0.207D+00 0.666D+00 Coeff: -0.346D-03-0.260D-02 0.327D-01 0.970D-01 0.207D+00 0.666D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=4.49D-07 MaxDP=3.65D-05 DE=-1.02D-06 OVMax= 6.04D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.30D-07 CP: 1.00D+00 1.08D+00 5.50D-01 7.50D-01 6.50D-01 CP: 7.60D-01 E= -2772.00589386444 Delta-E= -0.000000043636 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00589386444 IErMin= 7 ErrMin= 1.89D-06 ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-09 BMatP= 5.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D-03-0.809D-02-0.834D-03 0.122D-01 0.643D-01 0.366D+00 Coeff-Com: 0.566D+00 Coeff: 0.488D-03-0.809D-02-0.834D-03 0.122D-01 0.643D-01 0.366D+00 Coeff: 0.566D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=1.15D-05 DE=-4.36D-08 OVMax= 2.52D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 1.08D+00 5.50D-01 7.54D-01 6.67D-01 CP: 8.22D-01 7.21D-01 E= -2772.00589387295 Delta-E= -0.000000008515 Rises=F Damp=F DIIS: error= 4.66D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00589387295 IErMin= 8 ErrMin= 4.66D-07 ErrMax= 4.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-10 BMatP= 9.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-03-0.375D-02-0.367D-02-0.380D-02 0.113D-01 0.119D+00 Coeff-Com: 0.288D+00 0.593D+00 Coeff: 0.270D-03-0.375D-02-0.367D-02-0.380D-02 0.113D-01 0.119D+00 Coeff: 0.288D+00 0.593D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=6.45D-08 MaxDP=6.33D-06 DE=-8.51D-09 OVMax= 1.38D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.03D-08 CP: 1.00D+00 1.08D+00 5.50D-01 7.56D-01 6.69D-01 CP: 8.40D-01 7.74D-01 7.69D-01 E= -2772.00589387385 Delta-E= -0.000000000899 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00589387385 IErMin= 9 ErrMin= 2.89D-07 ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 8.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.863D-04-0.949D-03-0.219D-02-0.461D-02-0.392D-02 0.135D-01 Coeff-Com: 0.890D-01 0.377D+00 0.533D+00 Coeff: 0.863D-04-0.949D-03-0.219D-02-0.461D-02-0.392D-02 0.135D-01 Coeff: 0.890D-01 0.377D+00 0.533D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=2.76D-06 DE=-8.99D-10 OVMax= 6.62D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.77D-08 CP: 1.00D+00 1.08D+00 5.51D-01 7.56D-01 6.70D-01 CP: 8.44D-01 7.92D-01 8.50D-01 6.80D-01 E= -2772.00589387398 Delta-E= -0.000000000129 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00589387398 IErMin=10 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 2.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.709D-05 0.679D-04-0.696D-03-0.211D-02-0.416D-02-0.114D-01 Coeff-Com: 0.585D-02 0.123D+00 0.310D+00 0.578D+00 Coeff: 0.709D-05 0.679D-04-0.696D-03-0.211D-02-0.416D-02-0.114D-01 Coeff: 0.585D-02 0.123D+00 0.310D+00 0.578D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=8.94D-09 MaxDP=7.71D-07 DE=-1.29D-10 OVMax= 1.15D-06 SCF Done: E(RB3LYP) = -2772.00589387 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0072 KE= 2.752232145320D+03 PE=-1.845120759144D+04 EE= 6.941808400659D+03 Leave Link 502 at Thu Oct 23 02:58:11 2014, MaxMem= 1048576000 cpu: 1378.6 (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 02:58:11 2014, MaxMem= 1048576000 cpu: 3.6 (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 02:58:11 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 02:59:05 2014, MaxMem= 1048576000 cpu: 428.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.44320300D-01 3.59774314D-01 2.67210658D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494090 0.000190926 -0.000047748 2 6 -0.000665055 -0.000773453 -0.000011162 3 6 0.000317531 0.000338537 0.000186691 4 6 -0.000050088 0.000089202 -0.000075321 5 6 -0.000266652 -0.000076964 -0.000210263 6 1 0.000018738 0.000036998 -0.000075664 7 1 0.000310341 -0.000038806 -0.000090472 8 1 -0.000074247 0.000048497 -0.000003875 9 1 -0.000350647 0.000474026 -0.000124486 10 8 0.000422423 0.000125020 0.000423418 11 8 -0.000870865 0.000940424 -0.000422840 12 8 0.000157391 0.000109542 0.000309837 13 1 -0.000114017 -0.000067883 -0.000073467 14 8 -0.000035452 0.000299619 -0.000047514 15 1 -0.000049086 -0.000056685 0.000000363 16 6 0.001675944 -0.000719618 0.000262610 17 8 -0.000125833 -0.000024705 -0.000110991 18 8 -0.000790954 0.000269794 -0.000165031 19 6 -0.000388120 0.000249263 0.000073143 20 1 0.000056862 -0.000083474 -0.000010279 21 1 0.000108795 -0.000023197 0.000072700 22 1 -0.000081659 0.000005898 -0.000034636 23 6 0.000338735 -0.000001699 0.000954793 24 6 -0.000081487 0.000930037 -0.000087758 25 6 0.000626304 -0.000023074 -0.000066501 26 6 0.000074564 0.000673689 -0.000229325 27 6 0.000497080 -0.001225259 0.000232650 28 1 -0.000010420 -0.000070010 -0.000182652 29 1 -0.000250259 0.000059447 0.000260235 30 1 0.000130265 0.000225561 -0.000042300 31 1 -0.000233239 -0.000102759 0.000102331 32 1 0.000143985 -0.000234260 -0.000260162 33 8 0.000750398 -0.000320100 -0.000580466 34 8 -0.000268104 -0.000702989 0.000449156 35 8 -0.000755095 -0.000087080 -0.000079270 36 1 0.000277753 0.000625468 -0.000276042 37 8 0.000442432 -0.000914660 0.000025862 38 1 0.000041739 -0.000127407 -0.000010221 39 6 -0.001520447 -0.000037057 0.000582033 40 8 0.000298107 -0.000173641 -0.000668769 41 8 0.000347290 0.000155160 -0.000373315 42 6 -0.000142326 0.000017643 0.000246276 43 1 0.000181494 -0.000026043 0.000061835 44 1 -0.000109176 0.000110285 -0.000256484 45 1 0.000027937 -0.000138183 -0.000016032 46 6 0.000099349 0.000480186 0.000263447 47 6 0.000201470 0.000052596 0.000367300 48 6 0.000020448 -0.000114655 -0.000148787 49 6 -0.000017468 -0.000389019 -0.000001262 50 6 0.000065068 0.000232154 -0.000301372 51 1 0.000152613 0.000400329 -0.000145030 52 1 -0.000005340 0.000026204 0.000008011 53 1 -0.000118742 -0.000029069 0.000041255 54 1 -0.000162329 -0.000280932 -0.000021716 55 1 0.000051319 -0.000010796 -0.000059788 56 8 -0.000378571 0.000027205 -0.000277537 57 8 -0.000069840 -0.000008473 -0.000192917 58 1 0.000091831 -0.000003468 0.000138685 59 8 -0.000107152 0.000139669 0.000224886 60 1 0.000029462 0.000027261 -0.000130386 61 8 0.000188239 0.000136131 0.000213244 62 1 -0.000051201 0.000133717 0.000080646 63 6 -0.001719036 -0.001240641 -0.001025447 64 8 0.000654031 0.000034054 0.000392250 65 8 0.000522917 0.000246105 0.000644954 66 6 0.000205847 0.000154996 0.000139890 67 1 0.000025792 -0.000044749 0.000026309 68 1 0.000033052 0.000066031 -0.000008772 69 1 0.000010738 -0.000084573 -0.000055180 70 19 0.000758712 0.000123708 0.000216429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719036 RMS 0.000384867 Leave Link 716 at Thu Oct 23 02:59:05 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 0.002064638 RMS 0.000376786 Search for a local minimum. Step number 20 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37679D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -2.65D-04 DEPred=-4.15D-04 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 7.1352D-01 5.7395D-01 Trust test= 6.40D-01 RLast= 1.91D-01 DXMaxT set to 5.74D-01 ITU= 1 -1 1 0 0 1 0 1 1 1 0 -1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00254 0.00364 0.00437 0.00511 0.00541 Eigenvalues --- 0.00616 0.00650 0.00782 0.00971 0.00984 Eigenvalues --- 0.01045 0.01182 0.01306 0.01448 0.01513 Eigenvalues --- 0.01525 0.01550 0.01574 0.01590 0.01599 Eigenvalues --- 0.01616 0.01625 0.01640 0.01693 0.01788 Eigenvalues --- 0.01951 0.02021 0.02093 0.02294 0.02381 Eigenvalues --- 0.02471 0.02608 0.02876 0.03083 0.03179 Eigenvalues --- 0.03438 0.03831 0.03993 0.04063 0.04323 Eigenvalues --- 0.04547 0.04653 0.04701 0.04802 0.04837 Eigenvalues --- 0.04896 0.04956 0.05050 0.05141 0.05163 Eigenvalues --- 0.05329 0.05351 0.05395 0.05507 0.05696 Eigenvalues --- 0.05780 0.05915 0.06107 0.06214 0.06476 Eigenvalues --- 0.06559 0.06678 0.06709 0.06800 0.06880 Eigenvalues --- 0.07076 0.07160 0.07498 0.07580 0.07728 Eigenvalues --- 0.08000 0.08621 0.08682 0.09062 0.09209 Eigenvalues --- 0.09265 0.10003 0.10083 0.10237 0.10284 Eigenvalues --- 0.10647 0.10820 0.10863 0.11552 0.11642 Eigenvalues --- 0.12082 0.12894 0.13980 0.14625 0.14969 Eigenvalues --- 0.15219 0.15515 0.15623 0.15829 0.15985 Eigenvalues --- 0.15991 0.15996 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16007 0.16014 0.16059 0.16075 Eigenvalues --- 0.16160 0.16315 0.16675 0.17453 0.17768 Eigenvalues --- 0.18133 0.18325 0.19013 0.19344 0.19697 Eigenvalues --- 0.19738 0.20108 0.20613 0.21082 0.22227 Eigenvalues --- 0.23380 0.23732 0.24108 0.24542 0.24794 Eigenvalues --- 0.24966 0.25019 0.25073 0.25240 0.25521 Eigenvalues --- 0.25888 0.26167 0.26254 0.26636 0.26767 Eigenvalues --- 0.26830 0.26919 0.27415 0.27805 0.29159 Eigenvalues --- 0.29534 0.30238 0.31314 0.31338 0.31510 Eigenvalues --- 0.31527 0.31548 0.31567 0.31609 0.31636 Eigenvalues --- 0.31790 0.31841 0.31983 0.32022 0.32086 Eigenvalues --- 0.32638 0.33173 0.33548 0.33881 0.33980 Eigenvalues --- 0.34033 0.34134 0.34183 0.34213 0.34266 Eigenvalues --- 0.34406 0.34412 0.36218 0.39111 0.39612 Eigenvalues --- 0.40086 0.40969 0.41619 0.42140 0.42589 Eigenvalues --- 0.42744 0.43426 0.43690 0.44118 0.44283 Eigenvalues --- 0.44397 0.44697 0.44825 0.44842 0.45271 Eigenvalues --- 0.45744 0.45857 0.47446 0.51763 0.54403 Eigenvalues --- 0.55132 0.56223 0.56764 0.57623 0.57750 Eigenvalues --- 0.57822 0.58047 0.58174 0.90657 0.97623 Eigenvalues --- 0.99233 1.00960 1.33530 2.67342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.00521036D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.07D-04 SmlDif= 1.00D-05 RMS Error= 0.8139338488D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.49758 0.21479 0.34595 -0.01292 -0.04541 Iteration 1 RMS(Cart)= 0.02334827 RMS(Int)= 0.00008868 Iteration 2 RMS(Cart)= 0.00024019 RMS(Int)= 0.00001110 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001110 ITry= 1 IFail=0 DXMaxC= 1.07D-01 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53212 0.00028 -0.00035 0.00074 0.00039 2.53251 R2 2.60020 0.00004 0.00025 -0.00059 -0.00034 2.59985 R3 2.85242 0.00011 0.00021 -0.00011 0.00010 2.85252 R4 2.89617 -0.00019 0.00016 -0.00107 -0.00091 2.89525 R5 2.05652 -0.00050 -0.00025 -0.00063 -0.00088 2.05564 R6 2.69765 0.00029 0.00063 0.00000 0.00063 2.69828 R7 2.68954 0.00026 0.00145 -0.00187 -0.00043 2.68911 R8 2.89555 0.00008 -0.00060 0.00010 -0.00050 2.89506 R9 2.08914 -0.00006 -0.00004 -0.00036 -0.00040 2.08875 R10 2.66603 -0.00023 0.00009 -0.00014 -0.00005 2.66598 R11 2.84563 -0.00012 -0.00024 0.00007 -0.00018 2.84545 R12 2.07139 0.00025 0.00019 -0.00053 -0.00034 2.07105 R13 2.69206 0.00017 0.00046 -0.00014 0.00032 2.69238 R14 2.05234 0.00006 -0.00009 -0.00005 -0.00014 2.05220 R15 2.71979 0.00088 0.00068 -0.00041 0.00027 2.72006 R16 1.83891 0.00008 0.00036 0.00001 0.00037 1.83928 R17 1.83713 0.00005 0.00027 0.00013 0.00040 1.83753 R18 2.50530 0.00011 0.00020 -0.00060 -0.00040 2.50490 R19 2.30838 -0.00038 -0.00007 -0.00009 -0.00016 2.30822 R20 2.73416 0.00012 0.00017 0.00025 0.00042 2.73458 R21 2.06625 -0.00007 0.00002 -0.00012 -0.00011 2.06614 R22 2.06136 0.00003 -0.00003 0.00009 0.00006 2.06142 R23 2.05780 -0.00001 0.00000 -0.00009 -0.00009 2.05772 R24 2.90147 -0.00002 0.00027 -0.00007 0.00021 2.90167 R25 2.07166 0.00015 -0.00017 0.00001 -0.00016 2.07150 R26 2.70594 -0.00033 0.00069 -0.00048 0.00021 2.70615 R27 2.88190 0.00017 -0.00041 0.00086 0.00045 2.88235 R28 2.89771 -0.00036 -0.00140 0.00114 -0.00026 2.89745 R29 2.07506 -0.00025 -0.00039 -0.00041 -0.00080 2.07427 R30 2.72107 -0.00050 0.00065 -0.00130 -0.00065 2.72042 R31 2.64716 -0.00041 -0.00018 0.00066 0.00049 2.64764 R32 2.93279 0.00029 0.00009 -0.00030 -0.00021 2.93258 R33 2.07437 0.00002 -0.00029 0.00001 -0.00028 2.07409 R34 2.67765 0.00008 -0.00012 0.00030 0.00018 2.67783 R35 2.94338 0.00050 -0.00050 0.00100 0.00051 2.94388 R36 2.07476 -0.00006 0.00008 -0.00067 -0.00059 2.07417 R37 2.68299 0.00036 -0.00014 0.00090 0.00076 2.68375 R38 2.06115 0.00009 -0.00046 0.00027 -0.00019 2.06097 R39 2.69913 -0.00033 -0.00026 0.00066 0.00040 2.69953 R40 1.85158 0.00002 0.00008 0.00033 0.00041 1.85199 R41 1.83277 0.00013 0.00026 0.00018 0.00044 1.83321 R42 2.55667 -0.00035 -0.00021 -0.00044 -0.00064 2.55603 R43 2.28283 0.00011 -0.00034 0.00043 0.00009 2.28292 R44 6.92416 0.00005 -0.01216 0.01088 -0.00128 6.92288 R45 2.74256 -0.00013 -0.00013 -0.00020 -0.00034 2.74222 R46 5.34675 0.00015 -0.01339 0.01478 0.00138 5.34813 R47 2.06093 -0.00003 -0.00009 0.00000 -0.00009 2.06084 R48 2.06515 0.00007 0.00009 -0.00013 -0.00004 2.06511 R49 2.06020 -0.00010 -0.00001 -0.00019 -0.00020 2.05999 R50 7.13392 0.00015 -0.01721 0.01762 0.00041 7.13433 R51 2.93944 0.00004 0.00078 -0.00086 -0.00008 2.93937 R52 2.07004 0.00032 -0.00017 0.00043 0.00026 2.07030 R53 2.68557 -0.00024 0.00046 -0.00127 -0.00081 2.68476 R54 2.88870 -0.00040 -0.00021 -0.00067 -0.00088 2.88782 R55 2.89927 0.00006 -0.00093 0.00088 -0.00004 2.89922 R56 2.06758 -0.00005 -0.00013 -0.00036 -0.00048 2.06709 R57 2.67911 0.00014 0.00030 0.00014 0.00044 2.67955 R58 2.67257 0.00004 -0.00009 0.00030 0.00021 2.67278 R59 2.89711 0.00010 -0.00072 0.00040 -0.00032 2.89679 R60 2.06495 0.00000 0.00005 -0.00053 -0.00047 2.06448 R61 2.67913 -0.00016 0.00017 -0.00007 0.00009 2.67922 R62 2.89767 0.00008 -0.00164 0.00154 -0.00009 2.89758 R63 2.08036 -0.00012 0.00004 -0.00057 -0.00052 2.07984 R64 2.68851 -0.00038 0.00014 -0.00037 -0.00023 2.68828 R65 2.06536 0.00004 -0.00010 -0.00052 -0.00061 2.06475 R66 1.83419 0.00010 0.00029 0.00011 0.00041 1.83460 R67 1.84132 0.00007 0.00027 0.00014 0.00042 1.84174 R68 1.84240 -0.00010 0.00033 -0.00006 0.00027 1.84268 R69 2.54015 -0.00048 0.00074 -0.00162 -0.00088 2.53926 R70 2.29216 0.00019 0.00006 -0.00025 -0.00019 2.29197 R71 2.72080 0.00009 0.00065 -0.00044 0.00021 2.72100 R72 2.06697 0.00002 -0.00013 0.00022 0.00009 2.06706 R73 2.06675 -0.00006 -0.00016 -0.00014 -0.00030 2.06645 R74 2.05963 -0.00002 0.00000 -0.00008 -0.00008 2.05955 A1 2.18370 0.00012 0.00063 -0.00031 0.00032 2.18402 A2 2.15168 -0.00002 -0.00001 -0.00061 -0.00062 2.15106 A3 1.94315 -0.00011 -0.00061 0.00076 0.00014 1.94329 A4 1.95300 0.00012 -0.00053 0.00080 0.00027 1.95327 A5 1.89886 0.00020 -0.00072 0.00157 0.00085 1.89971 A6 1.99400 -0.00103 0.00019 -0.00331 -0.00312 1.99087 A7 1.85128 -0.00003 0.00051 0.00043 0.00093 1.85222 A8 1.92720 0.00060 0.00097 0.00002 0.00099 1.92818 A9 1.82953 0.00022 -0.00042 0.00082 0.00040 1.82992 A10 1.93650 0.00015 0.00031 -0.00028 0.00004 1.93654 A11 1.84560 0.00003 -0.00023 0.00105 0.00082 1.84642 A12 1.90349 -0.00018 0.00064 -0.00238 -0.00175 1.90174 A13 1.88418 0.00000 0.00013 0.00014 0.00028 1.88446 A14 1.95896 -0.00001 0.00025 -0.00039 -0.00015 1.95881 A15 1.93188 0.00002 -0.00115 0.00200 0.00085 1.93273 A16 1.91894 -0.00015 -0.00073 -0.00010 -0.00083 1.91811 A17 1.88407 -0.00002 0.00053 -0.00155 -0.00103 1.88304 A18 1.93469 0.00019 0.00003 0.00080 0.00082 1.93551 A19 1.91910 0.00003 -0.00077 0.00152 0.00075 1.91984 A20 1.99215 -0.00003 0.00060 -0.00072 -0.00013 1.99202 A21 1.80943 -0.00001 0.00041 0.00003 0.00044 1.80987 A22 2.11256 0.00008 -0.00032 0.00032 0.00001 2.11256 A23 2.09177 -0.00001 0.00043 -0.00065 -0.00023 2.09154 A24 2.07790 -0.00008 -0.00011 0.00026 0.00014 2.07804 A25 2.01330 -0.00021 0.00025 0.00002 0.00028 2.01358 A26 2.07923 0.00181 0.00382 -0.00236 0.00146 2.08069 A27 1.86674 0.00011 0.00009 0.00025 0.00034 1.86708 A28 1.89063 0.00002 -0.00016 0.00034 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0.00107 -1.08340 D169 1.00813 0.00000 -0.00082 0.00236 0.00154 1.00967 D170 -0.72010 -0.00020 0.00065 -0.00518 -0.00453 -0.72463 D171 1.43480 0.00001 0.00114 -0.00549 -0.00435 1.43045 D172 -2.79952 -0.00002 0.00070 -0.00492 -0.00422 -2.80373 D173 -1.02742 0.00035 0.00140 -0.00030 0.00110 -1.02631 D174 1.01608 -0.00032 0.00002 0.00052 0.00054 1.01662 D175 3.10947 0.00003 0.00104 0.00116 0.00220 3.11167 D176 -3.10144 0.00036 0.00095 0.00021 0.00115 -3.10029 D177 -1.05794 -0.00031 -0.00044 0.00103 0.00059 -1.05735 D178 1.03544 0.00004 0.00058 0.00167 0.00226 1.03770 D179 1.09290 0.00023 0.00084 0.00027 0.00111 1.09401 D180 3.13640 -0.00044 -0.00055 0.00110 0.00055 3.13695 D181 -1.05340 -0.00009 0.00048 0.00174 0.00221 -1.05119 D182 -0.74898 0.00000 -0.00103 0.00179 0.00075 -0.74823 D183 -2.87333 0.00010 -0.00096 0.00203 0.00107 -2.87226 D184 1.33831 0.00002 -0.00038 0.00144 0.00106 1.33936 D185 -0.16863 0.00006 0.00708 -0.00548 0.00161 -0.16702 D186 3.04463 -0.00073 -0.00287 -0.01416 -0.01704 3.02759 D187 -1.05727 0.00003 0.00160 -0.00476 -0.00316 -1.06043 D188 1.10378 -0.00003 0.00188 -0.00533 -0.00346 1.10032 D189 -3.11519 -0.00005 0.00176 -0.00513 -0.00337 -3.11856 Item Value Threshold Converged? Maximum Force 0.002065 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.106849 0.001800 NO RMS Displacement 0.023357 0.001200 NO Predicted change in Energy=-1.309640D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:59:05 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.820029 0.104175 1.629026 2 6 0 -3.267896 -1.499478 -0.025777 3 6 0 -4.474160 -0.978867 -0.813959 4 6 0 -4.599087 0.542401 -0.682979 5 6 0 -4.358277 0.955372 0.744865 6 1 0 -5.362500 -1.435980 -0.341069 7 1 0 -3.847891 0.999462 -1.337132 8 1 0 -4.584398 1.974380 1.044590 9 1 0 -3.179826 -2.582005 -0.086425 10 8 0 -3.453273 -1.193525 1.356554 11 8 0 -2.035413 -0.879445 -0.374370 12 8 0 -4.356040 -1.390977 -2.158019 13 1 0 -5.012016 -0.885141 -2.669042 14 8 0 -5.837097 0.998788 -1.220517 15 1 0 -6.552751 0.708043 -0.629901 16 6 0 -3.410070 0.509545 3.024079 17 8 0 -3.944791 -0.091367 4.077658 18 8 0 -2.559348 1.372918 3.175132 19 6 0 -5.009094 -1.060418 3.928550 20 1 0 -5.822123 -0.646183 3.326206 21 1 0 -4.626391 -1.976780 3.477121 22 1 0 -5.358421 -1.251374 4.942061 23 6 0 -0.375003 -0.166045 -1.877388 24 6 0 0.972015 -1.029423 -0.035015 25 6 0 0.970588 -2.289299 -0.908863 26 6 0 -0.487493 -2.605452 -1.335833 27 6 0 -1.337243 -1.318166 -1.554176 28 1 0 0.238645 -0.459720 -2.736937 29 1 0 1.336108 -3.116974 -0.287580 30 1 0 -0.416010 -3.118740 -2.303389 31 1 0 -2.044952 -1.453408 -2.372896 32 1 0 0.321932 -1.230091 0.826363 33 8 0 0.462568 0.111761 -0.749554 34 8 0 2.190993 -0.663187 0.550619 35 8 0 1.761795 -2.144075 -2.075449 36 1 0 2.675473 -2.401410 -1.831661 37 8 0 -1.147836 -3.408385 -0.368285 38 1 0 -0.798277 -4.311065 -0.431997 39 6 0 -1.149637 1.077671 -2.301145 40 8 0 -0.988790 2.147446 -1.489224 41 8 0 -1.834022 1.085282 -3.296628 42 6 0 -1.629521 3.365542 -1.949061 43 1 0 -1.398241 3.538422 -3.000690 44 1 0 -2.712806 3.289832 -1.826607 45 1 0 -1.223030 4.162587 -1.326320 46 6 0 3.764445 1.166469 0.333015 47 6 0 5.253353 0.095351 1.856975 48 6 0 4.927954 -1.282001 1.264698 49 6 0 4.455101 -1.140436 -0.186577 50 6 0 3.262113 -0.180107 -0.261803 51 1 0 4.612198 1.506623 -0.271845 52 1 0 4.120158 -1.731204 1.847093 53 1 0 5.271036 -0.712939 -0.788926 54 1 0 2.933802 -0.046426 -1.295319 55 1 0 5.385988 0.035618 2.941119 56 8 0 4.179064 1.004161 1.682151 57 8 0 6.440684 0.523707 1.218847 58 1 0 6.821813 1.260283 1.723529 59 8 0 6.027849 -2.174020 1.332862 60 1 0 6.819256 -1.656808 1.096166 61 8 0 4.101377 -2.417351 -0.704347 62 1 0 4.793924 -3.036151 -0.407209 63 6 0 2.649861 2.211932 0.329091 64 8 0 2.478765 2.971056 -0.766374 65 8 0 1.877640 2.345422 1.254772 66 6 0 3.408984 2.996035 -1.865174 67 1 0 4.395816 3.336372 -1.538336 68 1 0 3.483919 2.020410 -2.353356 69 1 0 2.996120 3.718635 -2.568877 70 19 0 -0.656105 1.669478 1.280323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1397182 0.0569803 0.0564324 Leave Link 202 at Thu Oct 23 02:59:05 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5983.0835680520 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= 70 NActive= 70 NUniq= 70 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 02:59:05 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= 668 RedAO= T EigKep= 1.03D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 646 646 646 649 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:59:07 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:59:07 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= -0.003712 -0.003343 -0.002941 Rot= 1.000000 0.000213 -0.000336 -0.000261 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= -2771.82261227893 Leave Link 401 at Thu Oct 23 02:59:19 2014, MaxMem= 1048576000 cpu: 96.1 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00431681558 DIIS: error= 7.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00431681558 IErMin= 1 ErrMin= 7.89D-04 ErrMax= 7.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-04 BMatP= 9.13D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.927 Goal= None Shift= 0.000 RMSDP=7.93D-05 MaxDP=3.85D-03 OVMax= 5.87D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.93D-05 CP: 1.00D+00 E= -2772.00600442224 Delta-E= -0.001687606660 Rises=F Damp=F DIIS: error= 8.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00600442224 IErMin= 2 ErrMin= 8.07D-05 ErrMax= 8.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-05 BMatP= 9.13D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-01 0.105D+01 Coeff: -0.521D-01 0.105D+01 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=1.15D-03 DE=-1.69D-03 OVMax= 2.06D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.59D-05 CP: 1.00D+00 1.06D+00 E= -2772.00600215844 Delta-E= 0.000002263800 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00600442224 IErMin= 2 ErrMin= 8.07D-05 ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-05 BMatP= 1.87D-05 IDIUse=3 WtCom= 4.48D-01 WtEn= 5.52D-01 Coeff-Com: -0.468D-01 0.642D+00 0.405D+00 Coeff-En: 0.000D+00 0.528D+00 0.472D+00 Coeff: -0.210D-01 0.579D+00 0.442D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=9.16D-04 DE= 2.26D-06 OVMax= 2.07D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.75D-06 CP: 1.00D+00 1.08D+00 4.25D-01 E= -2772.00602778835 Delta-E= -0.000025629908 Rises=F Damp=F DIIS: error= 4.56D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00602778835 IErMin= 4 ErrMin= 4.56D-05 ErrMax= 4.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 1.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.205D+00 0.267D+00 0.546D+00 Coeff: -0.179D-01 0.205D+00 0.267D+00 0.546D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=3.14D-04 DE=-2.56D-05 OVMax= 7.32D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.77D-06 CP: 1.00D+00 1.08D+00 5.17D-01 6.57D-01 E= -2772.00603036613 Delta-E= -0.000002577784 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00603036613 IErMin= 5 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 3.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-02 0.553D-01 0.119D+00 0.336D+00 0.495D+00 Coeff: -0.576D-02 0.553D-01 0.119D+00 0.336D+00 0.495D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=8.97D-07 MaxDP=7.69D-05 DE=-2.58D-06 OVMax= 1.74D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.20D-07 CP: 1.00D+00 1.08D+00 5.24D-01 7.27D-01 6.40D-01 E= -2772.00603060317 Delta-E= -0.000000237034 Rises=F Damp=F DIIS: error= 3.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00603060317 IErMin= 6 ErrMin= 3.04D-06 ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 2.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-03-0.231D-03 0.263D-01 0.102D+00 0.263D+00 0.610D+00 Coeff: -0.525D-03-0.231D-03 0.263D-01 0.102D+00 0.263D+00 0.610D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=2.15D-05 DE=-2.37D-07 OVMax= 2.92D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.08D+00 5.28D-01 7.37D-01 6.86D-01 CP: 7.45D-01 E= -2772.00603061843 Delta-E= -0.000000015261 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00603061843 IErMin= 7 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-09 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-03-0.670D-02 0.203D-02 0.224D-01 0.103D+00 0.372D+00 Coeff-Com: 0.506D+00 Coeff: 0.342D-03-0.670D-02 0.203D-02 0.224D-01 0.103D+00 0.372D+00 Coeff: 0.506D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=1.01D-05 DE=-1.53D-08 OVMax= 1.40D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.22D-08 CP: 1.00D+00 1.08D+00 5.28D-01 7.39D-01 7.02D-01 CP: 7.67D-01 5.95D-01 E= -2772.00603062160 Delta-E= -0.000000003172 Rises=F Damp=F DIIS: error= 5.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00603062160 IErMin= 8 ErrMin= 5.70D-07 ErrMax= 5.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-10 BMatP= 4.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-03-0.399D-02-0.154D-02 0.254D-02 0.338D-01 0.157D+00 Coeff-Com: 0.305D+00 0.507D+00 Coeff: 0.255D-03-0.399D-02-0.154D-02 0.254D-02 0.338D-01 0.157D+00 Coeff: 0.305D+00 0.507D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=3.76D-08 MaxDP=3.42D-06 DE=-3.17D-09 OVMax= 7.54D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.74D-08 CP: 1.00D+00 1.08D+00 5.28D-01 7.40D-01 7.03D-01 CP: 7.87D-01 6.69D-01 7.41D-01 E= -2772.00603062204 Delta-E= -0.000000000438 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00603062204 IErMin= 9 ErrMin= 1.67D-07 ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-11 BMatP= 4.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.827D-04-0.101D-02-0.137D-02-0.337D-02-0.138D-02 0.178D-01 Coeff-Com: 0.791D-01 0.298D+00 0.612D+00 Coeff: 0.827D-04-0.101D-02-0.137D-02-0.337D-02-0.138D-02 0.178D-01 Coeff: 0.791D-01 0.298D+00 0.612D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=1.05D-06 DE=-4.38D-10 OVMax= 1.98D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.93D-09 CP: 1.00D+00 1.08D+00 5.28D-01 7.40D-01 7.05D-01 CP: 7.93D-01 6.88D-01 8.23D-01 7.68D-01 E= -2772.00603062201 Delta-E= 0.000000000035 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2772.00603062204 IErMin=10 ErrMin= 4.74D-08 ErrMax= 4.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-12 BMatP= 6.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.884D-05 0.127D-04-0.456D-03-0.190D-02-0.452D-02-0.964D-02 Coeff-Com: 0.170D-02 0.827D-01 0.293D+00 0.640D+00 Coeff: 0.884D-05 0.127D-04-0.456D-03-0.190D-02-0.452D-02-0.964D-02 Coeff: 0.170D-02 0.827D-01 0.293D+00 0.640D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=4.49D-09 MaxDP=4.11D-07 DE= 3.46D-11 OVMax= 5.75D-07 SCF Done: E(RB3LYP) = -2772.00603062 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0072 KE= 2.752228480737D+03 PE=-1.844705234133D+04 EE= 6.939734261921D+03 Leave Link 502 at Thu Oct 23 03:02:10 2014, MaxMem= 1048576000 cpu: 1364.4 (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 03:02:11 2014, MaxMem= 1048576000 cpu: 3.6 (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 03:02:11 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 03:03:05 2014, MaxMem= 1048576000 cpu: 432.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.32323804D-01 4.06795154D-01 2.56901421D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159527 -0.000258567 -0.000186986 2 6 -0.000043384 -0.000209898 0.000058439 3 6 0.000125202 0.000039086 -0.000070569 4 6 -0.000363924 0.000075497 0.000110620 5 6 -0.000031517 -0.000018501 -0.000191716 6 1 -0.000125747 -0.000032612 -0.000082596 7 1 0.000193939 0.000064878 -0.000060687 8 1 -0.000114397 0.000113074 0.000040617 9 1 -0.000105463 -0.000152302 -0.000070808 10 8 0.000289300 -0.000100532 0.000124510 11 8 -0.000503830 0.000759567 -0.000075486 12 8 -0.000139674 0.000173921 0.000250209 13 1 0.000077318 -0.000145282 -0.000010925 14 8 0.000008900 0.000133436 0.000058666 15 1 0.000121991 0.000004114 -0.000095451 16 6 0.000098685 0.000653648 0.000097746 17 8 0.000149256 -0.000344639 0.000125076 18 8 -0.000229796 -0.000264962 -0.000112701 19 6 -0.000120991 0.000195988 -0.000026738 20 1 0.000065022 -0.000052847 -0.000035345 21 1 0.000071121 -0.000057482 0.000064175 22 1 -0.000030430 0.000024455 0.000012747 23 6 -0.000165441 -0.000617155 0.001210814 24 6 -0.000233623 0.000511897 0.000010324 25 6 0.000716844 0.000184477 -0.000146783 26 6 -0.000256749 0.000415078 0.000235300 27 6 0.000574891 -0.001199969 -0.000016259 28 1 0.000120115 0.000035372 -0.000240852 29 1 -0.000072354 0.000002602 0.000196023 30 1 0.000044215 0.000188169 -0.000283732 31 1 -0.000239897 -0.000169758 0.000007695 32 1 -0.000029753 -0.000221017 0.000015865 33 8 0.000660656 0.000282480 -0.000328005 34 8 -0.000525652 -0.000189541 0.000092225 35 8 -0.000170437 -0.000055168 0.000085809 36 1 -0.000102688 0.000590866 -0.000137233 37 8 -0.000192478 -0.000207825 -0.000021555 38 1 -0.000053704 0.000150207 -0.000029955 39 6 0.000579517 0.000500882 -0.000950464 40 8 -0.000124453 0.000043398 0.000060070 41 8 -0.000175418 -0.000146294 0.000351696 42 6 -0.000300618 -0.000066921 0.000010549 43 1 0.000172863 0.000015510 -0.000012216 44 1 -0.000121023 0.000113322 -0.000196815 45 1 0.000046507 -0.000130823 0.000073543 46 6 -0.000318337 0.000004249 -0.000081153 47 6 0.000176420 0.000009862 0.000197772 48 6 0.000176157 -0.000095655 -0.000098417 49 6 -0.000107665 -0.000439659 -0.000096456 50 6 0.000247204 -0.000242688 -0.000061145 51 1 0.000057933 0.000084022 0.000002924 52 1 -0.000096561 -0.000037675 0.000096390 53 1 0.000035893 0.000026774 -0.000089363 54 1 -0.000233102 -0.000131447 -0.000354632 55 1 0.000033208 0.000013861 0.000084919 56 8 -0.000069434 -0.000014329 0.000015316 57 8 -0.000053719 0.000263193 -0.000075325 58 1 -0.000022173 -0.000155508 0.000019391 59 8 -0.000024784 0.000188791 0.000082456 60 1 -0.000131258 -0.000071156 -0.000025058 61 8 0.000230533 0.000032364 0.000145447 62 1 -0.000154670 0.000227741 0.000014966 63 6 0.000252191 0.000108828 -0.000177198 64 8 -0.000134337 -0.000076123 0.000191593 65 8 -0.000405804 -0.000142130 0.000106151 66 6 0.000154614 0.000097247 0.000022605 67 1 -0.000032262 -0.000005436 -0.000008432 68 1 -0.000015578 -0.000080461 -0.000037011 69 1 -0.000038039 -0.000036901 -0.000018283 70 19 0.000771142 -0.000157589 0.000233706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001210814 RMS 0.000251283 Leave Link 716 at Thu Oct 23 03:03:05 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 0.001259978 RMS 0.000255261 Search for a local minimum. Step number 21 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25526D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 DE= -1.37D-04 DEPred=-1.31D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.48D-02 DXNew= 9.6527D-01 2.5430D-01 Trust test= 1.04D+00 RLast= 8.48D-02 DXMaxT set to 5.74D-01 ITU= 1 1 -1 1 0 0 1 0 1 1 1 0 -1 0 0 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00272 0.00334 0.00443 0.00511 0.00542 Eigenvalues --- 0.00588 0.00652 0.00763 0.00885 0.01000 Eigenvalues --- 0.01029 0.01166 0.01313 0.01450 0.01500 Eigenvalues --- 0.01523 0.01550 0.01573 0.01589 0.01601 Eigenvalues --- 0.01615 0.01624 0.01639 0.01692 0.01802 Eigenvalues --- 0.01955 0.02026 0.02132 0.02316 0.02383 Eigenvalues --- 0.02537 0.02601 0.02878 0.03074 0.03168 Eigenvalues --- 0.03440 0.03989 0.04046 0.04066 0.04349 Eigenvalues --- 0.04542 0.04694 0.04707 0.04825 0.04854 Eigenvalues --- 0.04916 0.05014 0.05085 0.05140 0.05182 Eigenvalues --- 0.05337 0.05370 0.05474 0.05686 0.05702 Eigenvalues --- 0.05798 0.05945 0.06148 0.06224 0.06468 Eigenvalues --- 0.06548 0.06701 0.06793 0.06868 0.07043 Eigenvalues --- 0.07148 0.07168 0.07501 0.07586 0.07753 Eigenvalues --- 0.08147 0.08639 0.08865 0.09203 0.09239 Eigenvalues --- 0.09269 0.09980 0.10086 0.10165 0.10284 Eigenvalues --- 0.10651 0.10817 0.10861 0.11585 0.11639 Eigenvalues --- 0.12536 0.12993 0.13911 0.14617 0.15140 Eigenvalues --- 0.15271 0.15487 0.15629 0.15905 0.15984 Eigenvalues --- 0.15991 0.15996 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16007 0.16024 0.16068 0.16084 Eigenvalues --- 0.16159 0.16448 0.16696 0.17536 0.17936 Eigenvalues --- 0.18288 0.18998 0.19120 0.19377 0.19737 Eigenvalues --- 0.19805 0.20141 0.20707 0.21056 0.22333 Eigenvalues --- 0.23373 0.23628 0.24150 0.24471 0.24890 Eigenvalues --- 0.24980 0.25021 0.25111 0.25205 0.25808 Eigenvalues --- 0.25909 0.26245 0.26407 0.26650 0.26760 Eigenvalues --- 0.26909 0.27238 0.27684 0.28819 0.28978 Eigenvalues --- 0.29579 0.30650 0.31311 0.31404 0.31502 Eigenvalues --- 0.31525 0.31553 0.31568 0.31620 0.31728 Eigenvalues --- 0.31795 0.31900 0.31984 0.32080 0.32191 Eigenvalues --- 0.32575 0.33505 0.33656 0.33970 0.34013 Eigenvalues --- 0.34085 0.34175 0.34201 0.34238 0.34389 Eigenvalues --- 0.34411 0.34621 0.36235 0.39033 0.39621 Eigenvalues --- 0.40084 0.41078 0.41689 0.42071 0.42544 Eigenvalues --- 0.42675 0.43452 0.43690 0.44137 0.44293 Eigenvalues --- 0.44370 0.44638 0.44813 0.44839 0.45245 Eigenvalues --- 0.45772 0.46007 0.47458 0.51627 0.54332 Eigenvalues --- 0.55370 0.56650 0.56918 0.57627 0.57751 Eigenvalues --- 0.57826 0.58044 0.58174 0.94230 0.98013 Eigenvalues --- 0.99050 1.01679 1.28944 2.61092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.81089935D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.19D-04 SmlDif= 1.00D-05 RMS Error= 0.5372436352D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.98512 -0.03775 -0.00665 -0.00632 0.06560 Iteration 1 RMS(Cart)= 0.04277991 RMS(Int)= 0.00014628 Iteration 2 RMS(Cart)= 0.00045905 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000485 ITry= 1 IFail=0 DXMaxC= 1.69D-01 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53251 0.00020 -0.00004 0.00071 0.00067 2.53318 R2 2.59985 0.00004 0.00014 -0.00046 -0.00032 2.59953 R3 2.85252 0.00016 0.00016 0.00037 0.00053 2.85305 R4 2.89525 0.00014 0.00003 -0.00036 -0.00032 2.89493 R5 2.05564 0.00015 0.00004 -0.00009 -0.00005 2.05558 R6 2.69828 -0.00001 0.00005 0.00034 0.00039 2.69867 R7 2.68911 0.00003 0.00019 -0.00098 -0.00079 2.68832 R8 2.89506 0.00019 -0.00006 0.00039 0.00033 2.89538 R9 2.08875 0.00008 0.00004 -0.00013 -0.00009 2.08865 R10 2.66598 -0.00024 -0.00008 -0.00015 -0.00023 2.66575 R11 2.84545 -0.00013 -0.00007 -0.00040 -0.00047 2.84498 R12 2.07105 0.00020 0.00011 -0.00013 -0.00001 2.07104 R13 2.69238 -0.00006 0.00005 -0.00005 0.00000 2.69238 R14 2.05220 0.00014 0.00005 0.00009 0.00015 2.05234 R15 2.72006 0.00034 0.00027 -0.00008 0.00019 2.72025 R16 1.83928 -0.00012 0.00002 -0.00007 -0.00006 1.83922 R17 1.83753 -0.00015 -0.00001 0.00000 0.00000 1.83753 R18 2.50490 0.00017 0.00008 -0.00056 -0.00049 2.50442 R19 2.30822 -0.00036 -0.00011 0.00009 -0.00002 2.30820 R20 2.73458 -0.00006 -0.00002 0.00038 0.00037 2.73495 R21 2.06614 -0.00005 -0.00003 -0.00014 -0.00017 2.06597 R22 2.06142 0.00005 0.00005 -0.00004 0.00002 2.06144 R23 2.05772 0.00002 0.00000 -0.00003 -0.00003 2.05769 R24 2.90167 0.00017 0.00031 0.00014 0.00045 2.90212 R25 2.07150 0.00025 0.00008 0.00038 0.00045 2.07195 R26 2.70615 -0.00054 0.00007 -0.00048 -0.00040 2.70574 R27 2.88235 -0.00017 0.00012 0.00005 0.00017 2.88252 R28 2.89745 -0.00050 -0.00024 -0.00022 -0.00047 2.89698 R29 2.07427 0.00007 -0.00008 -0.00005 -0.00013 2.07414 R30 2.72042 -0.00066 0.00005 -0.00193 -0.00187 2.71855 R31 2.64764 -0.00107 -0.00020 -0.00047 -0.00066 2.64698 R32 2.93258 0.00037 0.00023 -0.00013 0.00010 2.93268 R33 2.07409 0.00008 0.00000 0.00000 0.00000 2.07409 R34 2.67783 -0.00005 -0.00002 0.00010 0.00008 2.67791 R35 2.94388 -0.00061 -0.00032 -0.00128 -0.00161 2.94228 R36 2.07417 0.00017 0.00011 -0.00021 -0.00010 2.07407 R37 2.68375 0.00011 -0.00009 0.00098 0.00089 2.68464 R38 2.06097 0.00017 0.00005 0.00024 0.00029 2.06125 R39 2.69953 -0.00043 0.00013 0.00014 0.00027 2.69980 R40 1.85199 -0.00029 -0.00006 -0.00009 -0.00015 1.85184 R41 1.83321 -0.00016 -0.00001 0.00002 0.00001 1.83322 R42 2.55603 0.00008 0.00007 -0.00120 -0.00113 2.55490 R43 2.28292 -0.00019 -0.00006 0.00020 0.00014 2.28306 R44 6.92288 -0.00009 -0.00548 0.02088 0.01540 6.93828 R45 2.74222 -0.00023 -0.00006 -0.00026 -0.00032 2.74189 R46 5.34813 0.00007 -0.00777 0.03037 0.02261 5.37074 R47 2.06084 0.00005 -0.00001 0.00014 0.00013 2.06098 R48 2.06511 0.00009 0.00005 0.00002 0.00007 2.06518 R49 2.05999 -0.00004 0.00001 -0.00025 -0.00024 2.05975 R50 7.13433 0.00039 -0.00991 0.03893 0.02901 7.16334 R51 2.93937 -0.00021 0.00017 -0.00054 -0.00037 2.93900 R52 2.07030 0.00007 0.00009 -0.00002 0.00007 2.07037 R53 2.68476 0.00003 0.00007 -0.00063 -0.00056 2.68420 R54 2.88782 0.00007 -0.00021 -0.00012 -0.00033 2.88749 R55 2.89922 0.00024 -0.00003 0.00065 0.00062 2.89984 R56 2.06709 0.00009 0.00002 -0.00014 -0.00012 2.06698 R57 2.67955 0.00008 0.00002 0.00027 0.00029 2.67983 R58 2.67278 -0.00001 -0.00001 0.00017 0.00016 2.67294 R59 2.89679 0.00023 0.00004 0.00007 0.00011 2.89690 R60 2.06448 0.00014 0.00007 -0.00016 -0.00008 2.06440 R61 2.67922 -0.00019 -0.00004 -0.00008 -0.00012 2.67910 R62 2.89758 0.00000 -0.00019 0.00029 0.00010 2.89768 R63 2.07984 0.00009 0.00004 -0.00016 -0.00012 2.07972 R64 2.68828 -0.00031 -0.00009 -0.00041 -0.00050 2.68777 R65 2.06475 0.00039 0.00012 0.00030 0.00042 2.06517 R66 1.83460 -0.00012 0.00000 0.00002 0.00002 1.83462 R67 1.84174 -0.00014 -0.00001 0.00007 0.00006 1.84180 R68 1.84268 -0.00025 -0.00003 -0.00013 -0.00016 1.84252 R69 2.53926 -0.00017 -0.00003 -0.00137 -0.00140 2.53786 R70 2.29197 0.00032 0.00004 -0.00002 0.00002 2.29200 R71 2.72100 0.00007 0.00008 0.00011 0.00019 2.72120 R72 2.06706 -0.00003 -0.00003 0.00005 0.00002 2.06709 R73 2.06645 0.00009 0.00001 0.00006 0.00006 2.06651 R74 2.05955 0.00000 0.00000 -0.00006 -0.00006 2.05949 A1 2.18402 0.00012 0.00026 -0.00007 0.00019 2.18422 A2 2.15106 -0.00026 0.00013 -0.00197 -0.00184 2.14922 A3 1.94329 0.00013 -0.00040 0.00199 0.00159 1.94488 A4 1.95327 -0.00001 -0.00011 0.00052 0.00041 1.95368 A5 1.89971 0.00018 0.00023 0.00047 0.00071 1.90041 A6 1.99087 -0.00008 -0.00001 -0.00280 -0.00281 1.98806 A7 1.85222 -0.00003 0.00034 -0.00060 -0.00026 1.85195 A8 1.92818 0.00016 0.00028 0.00015 0.00043 1.92861 A9 1.82992 -0.00023 -0.00074 0.00254 0.00180 1.83173 A10 1.93654 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-0.00008 0.00088 0.00080 -1.16342 D151 3.05889 0.00010 -0.00002 0.00114 0.00112 3.06001 D152 -1.24065 0.00008 0.00005 0.00120 0.00125 -1.23940 D153 2.97147 0.00004 0.00002 0.00139 0.00141 2.97287 D154 0.91140 0.00010 0.00007 0.00165 0.00172 0.91313 D155 -0.97328 -0.00013 -0.00018 -0.00066 -0.00084 -0.97412 D156 -3.06808 -0.00002 -0.00017 -0.00093 -0.00110 -3.06918 D157 1.10583 -0.00001 -0.00021 -0.00127 -0.00149 1.10434 D158 -2.86893 -0.00001 0.00082 0.00360 0.00442 -2.86451 D159 -0.76019 0.00007 0.00095 0.00319 0.00414 -0.75605 D160 1.27989 0.00011 0.00100 0.00415 0.00515 1.28504 D161 -0.96923 0.00022 0.00020 -0.00095 -0.00075 -0.96998 D162 1.09268 0.00008 0.00018 -0.00093 -0.00075 1.09193 D163 -3.09745 0.00007 0.00024 0.00004 0.00028 -3.09716 D164 1.10543 0.00015 0.00013 -0.00093 -0.00080 1.10463 D165 -3.11585 0.00001 0.00012 -0.00091 -0.00079 -3.11665 D166 -1.02279 0.00000 0.00018 0.00006 0.00024 -1.02255 D167 3.13788 0.00014 0.00012 -0.00052 -0.00039 3.13749 D168 -1.08340 0.00000 0.00011 -0.00049 -0.00039 -1.08378 D169 1.00967 -0.00001 0.00016 0.00048 0.00064 1.01031 D170 -0.72463 -0.00015 -0.00040 -0.00509 -0.00548 -0.73011 D171 1.43045 0.00003 -0.00025 -0.00533 -0.00558 1.42487 D172 -2.80373 0.00002 -0.00025 -0.00499 -0.00524 -2.80897 D173 -1.02631 0.00031 -0.00014 0.00122 0.00108 -1.02524 D174 1.01662 -0.00029 -0.00036 0.00174 0.00138 1.01800 D175 3.11167 -0.00004 0.00007 0.00310 0.00317 3.11484 D176 -3.10029 0.00034 -0.00023 0.00173 0.00150 -3.09879 D177 -1.05735 -0.00025 -0.00045 0.00225 0.00180 -1.05555 D178 1.03770 -0.00001 -0.00002 0.00361 0.00359 1.04129 D179 1.09401 0.00028 -0.00008 0.00152 0.00144 1.09545 D180 3.13695 -0.00032 -0.00030 0.00204 0.00174 3.13868 D181 -1.05119 -0.00007 0.00013 0.00340 0.00353 -1.04766 D182 -0.74823 -0.00003 -0.00013 0.00130 0.00117 -0.74706 D183 -2.87226 0.00008 -0.00025 0.00234 0.00209 -2.87017 D184 1.33936 0.00004 -0.00003 0.00194 0.00191 1.34127 D185 -0.16702 -0.00010 0.00071 -0.00759 -0.00688 -0.17390 D186 3.02759 0.00009 -0.00044 -0.00537 -0.00581 3.02178 D187 -1.06043 -0.00002 0.00000 -0.00515 -0.00515 -1.06558 D188 1.10032 -0.00001 -0.00003 -0.00499 -0.00502 1.09530 D189 -3.11856 -0.00006 -0.00005 -0.00532 -0.00537 -3.12393 Item Value Threshold Converged? Maximum Force 0.001260 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.168722 0.001800 NO RMS Displacement 0.042856 0.001200 NO Predicted change in Energy=-5.689175D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:03:05 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.785032 0.087919 1.648249 2 6 0 -3.266835 -1.491570 -0.039908 3 6 0 -4.477800 -0.947762 -0.804532 4 6 0 -4.587085 0.572348 -0.646832 5 6 0 -4.328084 0.958061 0.785182 6 1 0 -5.365352 -1.404738 -0.330147 7 1 0 -3.836525 1.031677 -1.300112 8 1 0 -4.542765 1.973359 1.105487 9 1 0 -3.188216 -2.573551 -0.119731 10 8 0 -3.432160 -1.207754 1.349881 11 8 0 -2.035433 -0.874888 -0.396473 12 8 0 -4.376314 -1.338687 -2.156132 13 1 0 -5.033966 -0.821196 -2.653082 14 8 0 -5.824812 1.051342 -1.164998 15 1 0 -6.538473 0.755934 -0.574286 16 6 0 -3.353832 0.469716 3.043850 17 8 0 -3.864248 -0.156863 4.094205 18 8 0 -2.502782 1.332533 3.196150 19 6 0 -4.929598 -1.125242 3.946332 20 1 0 -5.748489 -0.706218 3.355512 21 1 0 -4.549945 -2.036788 3.482720 22 1 0 -5.269137 -1.325972 4.961263 23 6 0 -0.378468 -0.172735 -1.909464 24 6 0 0.951631 -1.020559 -0.050981 25 6 0 0.961737 -2.285358 -0.917193 26 6 0 -0.491997 -2.605984 -1.355684 27 6 0 -1.342695 -1.320842 -1.576889 28 1 0 0.236572 -0.475171 -2.765278 29 1 0 1.323106 -3.108888 -0.288027 30 1 0 -0.410774 -3.114506 -2.324924 31 1 0 -2.053876 -1.460125 -2.392119 32 1 0 0.288273 -1.216186 0.801302 33 8 0 0.456267 0.114948 -0.782274 34 8 0 2.162277 -0.652217 0.549587 35 8 0 1.760452 -2.142251 -2.078964 36 1 0 2.675576 -2.384421 -1.825578 37 8 0 -1.158770 -3.414358 -0.396418 38 1 0 -0.808539 -4.316569 -0.463116 39 6 0 -1.149280 1.068750 -2.346844 40 8 0 -0.987368 2.144358 -1.543889 41 8 0 -1.827947 1.070206 -3.346353 42 6 0 -1.616995 3.362371 -2.018509 43 1 0 -1.372565 3.526812 -3.068590 44 1 0 -2.702112 3.293424 -1.908613 45 1 0 -1.212987 4.161443 -1.396974 46 6 0 3.742096 1.173796 0.336273 47 6 0 5.206833 0.110839 1.888216 48 6 0 4.885269 -1.270446 1.302189 49 6 0 4.432755 -1.138568 -0.156524 50 6 0 3.243235 -0.175852 -0.253972 51 1 0 4.599389 1.505687 -0.259736 52 1 0 4.068139 -1.712670 1.876772 53 1 0 5.258010 -0.717466 -0.750509 54 1 0 2.926379 -0.050660 -1.292349 55 1 0 5.325953 0.058853 2.974265 56 8 0 4.137083 1.020887 1.692070 57 8 0 6.403260 0.531200 1.261674 58 1 0 6.782170 1.268013 1.767702 59 8 0 5.981622 -2.164671 1.393317 60 1 0 6.776827 -1.652267 1.158781 61 8 0 4.081449 -2.417276 -0.670771 62 1 0 4.766820 -3.036823 -0.359180 63 6 0 2.633125 2.224584 0.308121 64 8 0 2.475815 2.968213 -0.799066 65 8 0 1.853717 2.373483 1.225405 66 6 0 3.420040 2.978491 -1.886227 67 1 0 4.400948 3.328677 -1.552001 68 1 0 3.505678 1.995319 -2.357284 69 1 0 3.013193 3.687031 -2.607467 70 19 0 -0.662962 1.678581 1.240927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1385745 0.0575134 0.0568568 Leave Link 202 at Thu Oct 23 03:03:05 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5988.5256712595 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= 70 NActive= 70 NUniq= 70 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 03:03:06 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= 668 RedAO= T EigKep= 1.02D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 647 647 647 647 648 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 03:03:07 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:03:07 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= -0.002650 0.001954 -0.005509 Rot= 1.000000 0.000042 -0.000059 -0.000134 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= -2771.82241011019 Leave Link 401 at Thu Oct 23 03:03:19 2014, MaxMem= 1048576000 cpu: 96.5 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00277520381 DIIS: error= 9.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00277520381 IErMin= 1 ErrMin= 9.37D-04 ErrMax= 9.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-03 BMatP= 1.85D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.926 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=4.68D-03 OVMax= 6.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.07D-04 CP: 1.00D+00 E= -2772.00605541735 Delta-E= -0.003280213534 Rises=F Damp=F DIIS: error= 8.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00605541735 IErMin= 2 ErrMin= 8.48D-05 ErrMax= 8.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-05 BMatP= 1.85D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D-01 0.106D+01 Coeff: -0.582D-01 0.106D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=9.28D-04 DE=-3.28D-03 OVMax= 1.61D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.90D-05 CP: 1.00D+00 1.07D+00 E= -2772.00605852095 Delta-E= -0.000003103600 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00605852095 IErMin= 2 ErrMin= 8.48D-05 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-05 BMatP= 3.16D-05 IDIUse=3 WtCom= 4.56D-01 WtEn= 5.44D-01 Coeff-Com: -0.461D-01 0.637D+00 0.409D+00 Coeff-En: 0.000D+00 0.473D+00 0.527D+00 Coeff: -0.210D-01 0.548D+00 0.473D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=9.28D-04 DE=-3.10D-06 OVMax= 1.72D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.45D-06 CP: 1.00D+00 1.08D+00 3.98D-01 E= -2772.00609309872 Delta-E= -0.000034577777 Rises=F Damp=F DIIS: error= 5.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00609309872 IErMin= 4 ErrMin= 5.29D-05 ErrMax= 5.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-06 BMatP= 3.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.190D+00 0.303D+00 0.523D+00 Coeff: -0.160D-01 0.190D+00 0.303D+00 0.523D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.08D-06 MaxDP=3.35D-04 DE=-3.46D-05 OVMax= 6.64D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.35D-06 CP: 1.00D+00 1.08D+00 5.26D-01 6.49D-01 E= -2772.00609912334 Delta-E= -0.000006024617 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00609912334 IErMin= 5 ErrMin= 1.83D-05 ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-07 BMatP= 8.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-02 0.490D-01 0.149D+00 0.343D+00 0.464D+00 Coeff: -0.492D-02 0.490D-01 0.149D+00 0.343D+00 0.464D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=9.02D-05 DE=-6.02D-06 OVMax= 1.57D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.68D-07 CP: 1.00D+00 1.08D+00 5.37D-01 7.14D-01 6.18D-01 E= -2772.00609966262 Delta-E= -0.000000539283 Rises=F Damp=F DIIS: error= 4.43D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00609966262 IErMin= 6 ErrMin= 4.43D-06 ErrMax= 4.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-08 BMatP= 6.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-03 0.109D-02 0.420D-01 0.117D+00 0.244D+00 0.596D+00 Coeff: -0.581D-03 0.109D-02 0.420D-01 0.117D+00 0.244D+00 0.596D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=2.39D-05 DE=-5.39D-07 OVMax= 4.06D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.74D-07 CP: 1.00D+00 1.09D+00 5.42D-01 7.26D-01 6.51D-01 CP: 7.39D-01 E= -2772.00609968963 Delta-E= -0.000000027007 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00609968963 IErMin= 7 ErrMin= 1.57D-06 ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 4.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D-03-0.691D-02 0.206D-02 0.163D-01 0.732D-01 0.351D+00 Coeff-Com: 0.564D+00 Coeff: 0.382D-03-0.691D-02 0.206D-02 0.163D-01 0.732D-01 0.351D+00 Coeff: 0.564D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=1.23D-05 DE=-2.70D-08 OVMax= 2.92D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.82D-08 CP: 1.00D+00 1.09D+00 5.42D-01 7.29D-01 6.72D-01 CP: 8.05D-01 6.51D-01 E= -2772.00609969526 Delta-E= -0.000000005633 Rises=F Damp=F DIIS: error= 6.52D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00609969526 IErMin= 8 ErrMin= 6.52D-07 ErrMax= 6.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-10 BMatP= 7.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-03-0.410D-02-0.229D-02-0.307D-03 0.221D-01 0.153D+00 Coeff-Com: 0.331D+00 0.500D+00 Coeff: 0.269D-03-0.410D-02-0.229D-02-0.307D-03 0.221D-01 0.153D+00 Coeff: 0.331D+00 0.500D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.46D-08 MaxDP=7.40D-06 DE=-5.63D-09 OVMax= 1.61D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.85D-08 CP: 1.00D+00 1.09D+00 5.42D-01 7.30D-01 6.73D-01 CP: 8.21D-01 7.35D-01 7.20D-01 E= -2772.00609969602 Delta-E= -0.000000000757 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00609969602 IErMin= 9 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 8.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.714D-04-0.840D-03-0.182D-02-0.399D-02-0.365D-02 0.109D-01 Coeff-Com: 0.657D-01 0.284D+00 0.649D+00 Coeff: 0.714D-04-0.840D-03-0.182D-02-0.399D-02-0.365D-02 0.109D-01 Coeff: 0.657D-01 0.284D+00 0.649D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=2.04D-06 DE=-7.57D-10 OVMax= 4.24D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.09D+00 5.42D-01 7.30D-01 6.74D-01 CP: 8.28D-01 7.46D-01 8.13D-01 7.88D-01 E= -2772.00609969640 Delta-E= -0.000000000378 Rises=F Damp=F DIIS: error= 5.40D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00609969640 IErMin=10 ErrMin= 5.40D-08 ErrMax= 5.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 1.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.551D-05 0.560D-04-0.643D-03-0.197D-02-0.418D-02-0.116D-01 Coeff-Com: -0.370D-02 0.919D-01 0.330D+00 0.600D+00 Coeff: 0.551D-05 0.560D-04-0.643D-03-0.197D-02-0.418D-02-0.116D-01 Coeff: -0.370D-02 0.919D-01 0.330D+00 0.600D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.83D-09 MaxDP=4.32D-07 DE=-3.78D-10 OVMax= 9.67D-07 SCF Done: E(RB3LYP) = -2772.00609970 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0072 KE= 2.752236648741D+03 PE=-1.845789097700D+04 EE= 6.945122557300D+03 Leave Link 502 at Thu Oct 23 03:06:12 2014, MaxMem= 1048576000 cpu: 1379.0 (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 03:06:13 2014, MaxMem= 1048576000 cpu: 3.4 (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 03:06:13 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 03:07:07 2014, MaxMem= 1048576000 cpu: 433.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.34782922D-01 4.02351011D-01 2.41760420D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048312 0.000028925 -0.000158887 2 6 -0.000175428 -0.000289580 0.000103790 3 6 -0.000042833 0.000019567 -0.000288397 4 6 -0.000497263 -0.000047988 0.000058083 5 6 0.000149833 -0.000026379 -0.000114346 6 1 -0.000109898 -0.000058063 -0.000024770 7 1 0.000274820 0.000173484 -0.000044806 8 1 -0.000120634 0.000085148 0.000037722 9 1 -0.000117757 -0.000157927 -0.000088406 10 8 0.000351867 0.000099305 0.000067251 11 8 -0.000497196 0.000832614 -0.000120345 12 8 -0.000050232 0.000183524 0.000255087 13 1 0.000123281 -0.000135616 0.000022070 14 8 0.000163889 -0.000012457 0.000084530 15 1 0.000114119 0.000038193 -0.000080633 16 6 0.000793284 -0.000030710 -0.000134774 17 8 -0.000189256 -0.000300785 0.000299004 18 8 -0.000465124 -0.000034426 -0.000171545 19 6 0.000037777 0.000246924 0.000001453 20 1 -0.000006065 -0.000074774 -0.000049029 21 1 0.000030329 -0.000026362 0.000067998 22 1 -0.000038876 0.000036660 0.000031521 23 6 -0.000814581 -0.000216357 0.000962151 24 6 -0.000158070 -0.000124288 -0.000025510 25 6 0.000441754 0.000054935 -0.000079228 26 6 -0.000535747 0.000360693 0.000493867 27 6 0.000717052 -0.001189127 -0.000176817 28 1 0.000079372 0.000090886 -0.000019654 29 1 0.000112153 -0.000027819 -0.000016120 30 1 -0.000051449 0.000042043 -0.000281454 31 1 -0.000223144 -0.000068989 0.000007966 32 1 0.000008024 -0.000075324 0.000147398 33 8 0.000578122 0.000304868 -0.000196164 34 8 -0.000526298 0.000343122 0.000054408 35 8 0.000146136 -0.000123970 0.000201552 36 1 -0.000228777 -0.000042819 -0.000054402 37 8 0.000070710 -0.000041739 -0.000383870 38 1 -0.000060053 0.000134744 0.000057057 39 6 0.000655723 0.000270222 -0.001614849 40 8 -0.000236563 0.000400710 0.000547466 41 8 -0.000155715 -0.000154872 0.000674083 42 6 -0.000329631 -0.000072248 -0.000200829 43 1 0.000141184 0.000026539 -0.000013693 44 1 -0.000086213 0.000068462 -0.000128992 45 1 0.000027875 -0.000089303 0.000151067 46 6 -0.000289584 0.000123686 -0.000130707 47 6 0.000158593 -0.000108822 -0.000021659 48 6 0.000199918 -0.000046713 -0.000010429 49 6 -0.000028025 -0.000186605 -0.000012955 50 6 0.000522082 -0.000441895 -0.000065870 51 1 0.000085804 0.000044319 0.000011770 52 1 -0.000072754 -0.000051486 0.000115711 53 1 0.000070128 0.000028605 -0.000132739 54 1 -0.000116945 -0.000005384 -0.000152381 55 1 -0.000039147 0.000043752 0.000097188 56 8 0.000122537 -0.000048495 0.000152729 57 8 -0.000063688 0.000265797 0.000020203 58 1 -0.000041057 -0.000143319 -0.000022440 59 8 -0.000042704 0.000190649 -0.000077253 60 1 -0.000107566 -0.000107285 0.000045690 61 8 0.000234774 0.000166196 0.000165403 62 1 -0.000120284 0.000094489 -0.000056669 63 6 0.000574231 -0.000395850 -0.000077533 64 8 -0.000259345 0.000248394 0.000041666 65 8 -0.000380088 0.000106898 0.000037516 66 6 0.000169569 0.000021733 -0.000076876 67 1 -0.000038980 -0.000014484 -0.000007253 68 1 -0.000056479 -0.000033298 0.000017170 69 1 -0.000026422 0.000011008 0.000012387 70 19 0.000293240 -0.000181535 0.000269330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614849 RMS 0.000272573 Leave Link 716 at Thu Oct 23 03:07:07 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 0.000575887 RMS 0.000158421 Search for a local minimum. Step number 22 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15842D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 DE= -6.91D-05 DEPred=-5.69D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 9.6527D-01 3.3487D-01 Trust test= 1.21D+00 RLast= 1.12D-01 DXMaxT set to 5.74D-01 ITU= 1 1 1 -1 1 0 0 1 0 1 1 1 0 -1 0 0 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00167 0.00276 0.00442 0.00511 0.00525 Eigenvalues --- 0.00552 0.00653 0.00763 0.00870 0.01025 Eigenvalues --- 0.01096 0.01162 0.01315 0.01466 0.01495 Eigenvalues --- 0.01549 0.01566 0.01579 0.01596 0.01599 Eigenvalues --- 0.01623 0.01638 0.01686 0.01764 0.01893 Eigenvalues --- 0.01954 0.02050 0.02206 0.02342 0.02396 Eigenvalues --- 0.02594 0.02693 0.02943 0.03102 0.03169 Eigenvalues --- 0.03438 0.04002 0.04043 0.04163 0.04360 Eigenvalues --- 0.04520 0.04696 0.04751 0.04836 0.04861 Eigenvalues --- 0.04932 0.05018 0.05117 0.05144 0.05196 Eigenvalues --- 0.05337 0.05433 0.05578 0.05687 0.05824 Eigenvalues --- 0.05935 0.06078 0.06183 0.06430 0.06533 Eigenvalues --- 0.06683 0.06720 0.06795 0.06896 0.07054 Eigenvalues --- 0.07115 0.07168 0.07562 0.07705 0.07875 Eigenvalues --- 0.08057 0.08636 0.08840 0.09180 0.09203 Eigenvalues --- 0.09277 0.09952 0.10086 0.10216 0.10296 Eigenvalues --- 0.10691 0.10816 0.10864 0.11552 0.11656 Eigenvalues --- 0.12510 0.12963 0.13821 0.14550 0.15124 Eigenvalues --- 0.15280 0.15439 0.15654 0.15902 0.15981 Eigenvalues --- 0.15991 0.15998 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16020 0.16028 0.16071 0.16110 Eigenvalues --- 0.16161 0.16454 0.16797 0.17536 0.17990 Eigenvalues --- 0.18272 0.18957 0.19126 0.19355 0.19804 Eigenvalues --- 0.19894 0.20116 0.20686 0.21211 0.22293 Eigenvalues --- 0.23321 0.23584 0.24165 0.24465 0.24912 Eigenvalues --- 0.24993 0.25022 0.25081 0.25549 0.25779 Eigenvalues --- 0.25927 0.26275 0.26533 0.26676 0.26745 Eigenvalues --- 0.26921 0.27259 0.27770 0.28738 0.29126 Eigenvalues --- 0.29880 0.30722 0.31326 0.31403 0.31518 Eigenvalues --- 0.31549 0.31564 0.31586 0.31657 0.31731 Eigenvalues --- 0.31806 0.31922 0.31980 0.32076 0.32223 Eigenvalues --- 0.32531 0.33534 0.33714 0.33964 0.34020 Eigenvalues --- 0.34096 0.34174 0.34204 0.34249 0.34391 Eigenvalues --- 0.34411 0.34975 0.36198 0.39290 0.39674 Eigenvalues --- 0.40169 0.41004 0.42031 0.42224 0.42689 Eigenvalues --- 0.42884 0.43436 0.43697 0.44135 0.44410 Eigenvalues --- 0.44542 0.44731 0.44891 0.45099 0.45245 Eigenvalues --- 0.45785 0.45922 0.47487 0.52049 0.54309 Eigenvalues --- 0.55938 0.56537 0.56997 0.57624 0.57742 Eigenvalues --- 0.57822 0.58046 0.58174 0.94364 0.97643 Eigenvalues --- 0.99283 1.01842 1.24977 2.67676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.24938576D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -1.57D-04 SmlDif= 1.00D-05 RMS Error= 0.6167010554D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.22815 0.27720 -0.20885 -0.13283 -0.16367 Iteration 1 RMS(Cart)= 0.06710807 RMS(Int)= 0.00055675 Iteration 2 RMS(Cart)= 0.00151544 RMS(Int)= 0.00002432 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00002432 ITry= 1 IFail=0 DXMaxC= 3.05D-01 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53318 0.00010 0.00055 0.00063 0.00118 2.53435 R2 2.59953 -0.00009 -0.00041 -0.00056 -0.00097 2.59856 R3 2.85305 0.00004 0.00000 0.00026 0.00026 2.85331 R4 2.89493 0.00001 -0.00064 -0.00031 -0.00095 2.89398 R5 2.05558 0.00016 -0.00034 0.00003 -0.00031 2.05527 R6 2.69867 -0.00008 0.00008 0.00049 0.00058 2.69925 R7 2.68832 -0.00006 -0.00121 -0.00040 -0.00161 2.68671 R8 2.89538 0.00010 0.00016 0.00043 0.00059 2.89598 R9 2.08865 0.00010 -0.00022 0.00007 -0.00014 2.08851 R10 2.66575 -0.00027 -0.00010 -0.00043 -0.00053 2.66522 R11 2.84498 -0.00006 -0.00005 -0.00045 -0.00050 2.84447 R12 2.07104 0.00029 -0.00029 0.00049 0.00019 2.07123 R13 2.69238 -0.00023 -0.00010 -0.00043 -0.00053 2.69185 R14 2.05234 0.00011 -0.00001 0.00020 0.00019 2.05253 R15 2.72025 0.00013 -0.00028 0.00023 -0.00005 2.72020 R16 1.83922 -0.00017 -0.00002 -0.00026 -0.00028 1.83894 R17 1.83753 -0.00014 0.00006 -0.00013 -0.00007 1.83745 R18 2.50442 0.00040 -0.00043 0.00016 -0.00027 2.50414 R19 2.30820 -0.00037 -0.00001 -0.00006 -0.00007 2.30813 R20 2.73495 -0.00015 0.00021 0.00004 0.00025 2.73519 R21 2.06597 0.00000 -0.00009 -0.00005 -0.00014 2.06583 R22 2.06144 0.00000 0.00003 -0.00010 -0.00007 2.06137 R23 2.05769 0.00004 -0.00005 0.00006 0.00001 2.05770 R24 2.90212 0.00004 -0.00002 -0.00006 -0.00008 2.90205 R25 2.07195 0.00003 0.00008 0.00023 0.00031 2.07227 R26 2.70574 -0.00001 -0.00036 -0.00008 -0.00043 2.70531 R27 2.88252 0.00015 0.00043 0.00078 0.00120 2.88373 R28 2.89698 0.00019 0.00058 0.00073 0.00133 2.89831 R29 2.07414 0.00012 -0.00021 0.00034 0.00013 2.07427 R30 2.71855 0.00006 -0.00110 -0.00141 -0.00251 2.71604 R31 2.64698 -0.00007 0.00027 0.00017 0.00044 2.64742 R32 2.93268 0.00050 -0.00021 0.00109 0.00086 2.93354 R33 2.07409 0.00005 0.00001 0.00005 0.00006 2.07414 R34 2.67791 -0.00018 0.00018 -0.00051 -0.00033 2.67758 R35 2.94228 -0.00045 0.00032 -0.00203 -0.00173 2.94055 R36 2.07407 0.00023 -0.00040 0.00024 -0.00016 2.07391 R37 2.68464 -0.00028 0.00070 0.00039 0.00109 2.68572 R38 2.06125 0.00015 0.00020 0.00035 0.00055 2.06181 R39 2.69980 0.00034 0.00034 0.00101 0.00135 2.70114 R40 1.85184 -0.00022 0.00015 -0.00025 -0.00011 1.85173 R41 1.83322 -0.00015 0.00009 -0.00012 -0.00003 1.83320 R42 2.55490 0.00050 -0.00049 -0.00020 -0.00071 2.55419 R43 2.28306 -0.00047 0.00027 -0.00019 0.00008 2.28314 R44 6.93828 0.00002 0.01114 0.02817 0.03932 6.97760 R45 2.74189 -0.00015 -0.00016 -0.00005 -0.00019 2.74170 R46 5.37074 -0.00002 0.01571 0.03041 0.04617 5.41692 R47 2.06098 0.00005 0.00003 0.00022 0.00025 2.06123 R48 2.06518 0.00007 -0.00007 0.00011 0.00004 2.06522 R49 2.05975 0.00003 -0.00015 -0.00014 -0.00029 2.05946 R50 7.16334 0.00033 0.01949 0.03964 0.05908 7.22242 R51 2.93900 0.00004 -0.00058 -0.00027 -0.00086 2.93814 R52 2.07037 0.00007 0.00021 -0.00002 0.00019 2.07057 R53 2.68420 0.00020 -0.00081 -0.00011 -0.00091 2.68329 R54 2.88749 -0.00002 -0.00034 -0.00004 -0.00038 2.88711 R55 2.89984 0.00006 0.00061 0.00037 0.00098 2.90083 R56 2.06698 0.00009 -0.00021 0.00001 -0.00020 2.06678 R57 2.67983 -0.00002 0.00013 0.00027 0.00040 2.68023 R58 2.67294 -0.00005 0.00019 -0.00004 0.00015 2.67309 R59 2.89690 0.00012 0.00022 -0.00008 0.00015 2.89704 R60 2.06440 0.00014 -0.00030 0.00009 -0.00021 2.06419 R61 2.67910 -0.00017 -0.00005 -0.00029 -0.00034 2.67876 R62 2.89768 0.00005 0.00088 0.00039 0.00127 2.89895 R63 2.07972 0.00014 -0.00032 0.00012 -0.00020 2.07952 R64 2.68777 -0.00030 -0.00027 -0.00069 -0.00096 2.68681 R65 2.06517 0.00018 -0.00020 0.00041 0.00022 2.06538 R66 1.83462 -0.00014 0.00006 -0.00012 -0.00006 1.83456 R67 1.84180 -0.00015 0.00008 -0.00010 -0.00002 1.84178 R68 1.84252 -0.00016 -0.00006 -0.00022 -0.00028 1.84224 R69 2.53786 0.00017 -0.00111 -0.00048 -0.00159 2.53627 R70 2.29200 0.00029 -0.00014 0.00003 -0.00010 2.29189 R71 2.72120 0.00007 -0.00022 0.00022 0.00000 2.72120 R72 2.06709 -0.00004 0.00013 -0.00003 0.00010 2.06718 R73 2.06651 0.00002 -0.00006 0.00005 -0.00001 2.06651 R74 2.05949 0.00001 -0.00005 -0.00002 -0.00007 2.05942 A1 2.18422 0.00011 -0.00021 0.00002 -0.00020 2.18402 A2 2.14922 -0.00018 -0.00084 -0.00262 -0.00345 2.14576 A3 1.94488 0.00006 0.00096 0.00237 0.00333 1.94821 A4 1.95368 -0.00005 0.00055 0.00049 0.00104 1.95472 A5 1.90041 0.00035 0.00087 0.00122 0.00209 1.90250 A6 1.98806 -0.00027 -0.00242 -0.00497 -0.00739 1.98067 A7 1.85195 -0.00001 0.00005 -0.00010 -0.00005 1.85190 A8 1.92861 0.00031 0.00003 0.00164 0.00166 1.93027 A9 1.83173 -0.00033 0.00115 0.00216 0.00332 1.83505 A10 1.93606 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-0.00204 -0.00251 -0.00455 -1.06194 D133 3.12683 -0.00007 -0.00277 -0.00280 -0.00558 3.12125 D134 -1.07247 0.00017 -0.00408 -0.00297 -0.00705 -1.07952 D135 -3.13225 -0.00005 -0.00299 -0.00351 -0.00650 -3.13875 D136 1.05197 -0.00008 -0.00372 -0.00381 -0.00753 1.04445 D137 1.06888 0.00011 0.00168 0.00174 0.00342 1.07230 D138 -1.00866 0.00002 0.00235 0.00246 0.00482 -1.00385 D139 -3.09942 -0.00002 0.00312 0.00322 0.00634 -3.09308 D140 -1.51992 -0.00004 0.00025 0.00851 0.00875 -1.51116 D141 1.56544 -0.00009 0.00277 0.00627 0.00905 1.57449 D142 0.56739 0.00001 -0.00058 0.00865 0.00807 0.57546 D143 -2.63044 -0.00003 0.00195 0.00642 0.00836 -2.62208 D144 2.64768 -0.00001 -0.00036 0.00820 0.00783 2.65551 D145 -0.55015 -0.00006 0.00217 0.00596 0.00813 -0.54202 D146 2.93352 -0.00002 0.00020 0.00046 0.00066 2.93418 D147 0.86261 -0.00005 -0.00002 0.00066 0.00065 0.86326 D148 -1.19714 -0.00003 0.00056 0.00085 0.00141 -1.19573 D149 0.90749 0.00000 -0.00019 -0.00004 -0.00024 0.90725 D150 -1.16342 -0.00003 -0.00041 0.00016 -0.00025 -1.16368 D151 3.06001 -0.00001 0.00016 0.00035 0.00051 3.06052 D152 -1.23940 0.00007 -0.00030 0.00067 0.00037 -1.23903 D153 2.97287 0.00004 -0.00052 0.00087 0.00035 2.97323 D154 0.91313 0.00006 0.00006 0.00106 0.00111 0.91424 D155 -0.97412 -0.00004 -0.00052 -0.00020 -0.00072 -0.97484 D156 -3.06918 -0.00001 -0.00067 -0.00023 -0.00090 -3.07008 D157 1.10434 0.00006 -0.00046 -0.00066 -0.00111 1.10323 D158 -2.86451 0.00000 0.00299 0.00384 0.00684 -2.85767 D159 -0.75605 0.00009 0.00261 0.00379 0.00640 -0.74964 D160 1.28504 0.00001 0.00271 0.00444 0.00716 1.29219 D161 -0.96998 0.00006 0.00045 -0.00108 -0.00064 -0.97062 D162 1.09193 0.00004 0.00062 -0.00117 -0.00055 1.09138 D163 -3.09716 0.00002 0.00073 -0.00077 -0.00003 -3.09720 D164 1.10463 0.00003 0.00087 -0.00127 -0.00040 1.10423 D165 -3.11665 0.00001 0.00104 -0.00136 -0.00032 -3.11696 D166 -1.02255 -0.00001 0.00116 -0.00096 0.00020 -1.02236 D167 3.13749 0.00000 0.00102 -0.00099 0.00003 3.13753 D168 -1.08378 -0.00002 0.00119 -0.00107 0.00012 -1.08366 D169 1.01031 -0.00004 0.00130 -0.00067 0.00063 1.01094 D170 -0.73011 -0.00004 -0.00379 -0.00441 -0.00820 -0.73831 D171 1.42487 0.00003 -0.00402 -0.00450 -0.00851 1.41635 D172 -2.80897 0.00002 -0.00365 -0.00423 -0.00789 -2.81686 D173 -1.02524 0.00015 0.00017 0.00224 0.00241 -1.02283 D174 1.01800 -0.00007 0.00072 0.00216 0.00288 1.02087 D175 3.11484 -0.00004 0.00128 0.00227 0.00354 3.11838 D176 -3.09879 0.00012 0.00055 0.00245 0.00299 -3.09580 D177 -1.05555 -0.00010 0.00109 0.00237 0.00346 -1.05209 D178 1.04129 -0.00007 0.00165 0.00248 0.00413 1.04542 D179 1.09545 0.00014 0.00053 0.00284 0.00336 1.09881 D180 3.13868 -0.00008 0.00107 0.00276 0.00383 -3.14067 D181 -1.04766 -0.00004 0.00163 0.00287 0.00450 -1.04316 D182 -0.74706 0.00000 0.00123 0.00099 0.00221 -0.74484 D183 -2.87017 -0.00001 0.00161 0.00131 0.00291 -2.86726 D184 1.34127 0.00002 0.00119 0.00149 0.00268 1.34395 D185 -0.17390 0.00006 -0.00525 -0.00353 -0.00877 -0.18268 D186 3.02178 0.00009 -0.00764 -0.00136 -0.00900 3.01278 D187 -1.06558 0.00002 -0.00363 -0.00359 -0.00722 -1.07280 D188 1.09530 0.00003 -0.00388 -0.00316 -0.00704 1.08826 D189 -3.12393 0.00000 -0.00384 -0.00370 -0.00754 -3.13147 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.304702 0.001800 NO RMS Displacement 0.067366 0.001200 NO Predicted change in Energy=-7.057445D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:07:07 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.738066 0.051317 1.680893 2 6 0 -3.281735 -1.474637 -0.071645 3 6 0 -4.482681 -0.868558 -0.803536 4 6 0 -4.543040 0.647413 -0.587429 5 6 0 -4.264093 0.968948 0.856359 6 1 0 -5.381090 -1.316481 -0.341287 7 1 0 -3.778596 1.104585 -1.226132 8 1 0 -4.446731 1.976703 1.218028 9 1 0 -3.232484 -2.554207 -0.194050 10 8 0 -3.424930 -1.240909 1.330189 11 8 0 -2.041895 -0.874313 -0.423459 12 8 0 -4.396393 -1.211144 -2.168946 13 1 0 -5.041683 -0.659955 -2.645145 14 8 0 -5.764949 1.188402 -1.080755 15 1 0 -6.487084 0.891708 -0.501153 16 6 0 -3.281220 0.373476 3.083507 17 8 0 -3.776288 -0.293125 4.116239 18 8 0 -2.423104 1.225503 3.255341 19 6 0 -4.859391 -1.239264 3.952885 20 1 0 -5.670933 -0.796296 3.369576 21 1 0 -4.495569 -2.149210 3.473782 22 1 0 -5.202131 -1.450806 4.964545 23 6 0 -0.384042 -0.191971 -1.945953 24 6 0 0.931026 -1.015607 -0.066673 25 6 0 0.947698 -2.296150 -0.910607 26 6 0 -0.500825 -2.616878 -1.367502 27 6 0 -1.350458 -1.334011 -1.599323 28 1 0 0.230215 -0.506472 -2.798188 29 1 0 1.292480 -3.111183 -0.261337 30 1 0 -0.405663 -3.122467 -2.336913 31 1 0 -2.063293 -1.479992 -2.412324 32 1 0 0.255249 -1.197146 0.779034 33 8 0 0.452256 0.108508 -0.823562 34 8 0 2.132959 -0.638152 0.546154 35 8 0 1.763423 -2.180392 -2.063359 36 1 0 2.674335 -2.416929 -1.790443 37 8 0 -1.180370 -3.429453 -0.419970 38 1 0 -0.832044 -4.332226 -0.488811 39 6 0 -1.151018 1.046002 -2.401862 40 8 0 -1.001074 2.128009 -1.605839 41 8 0 -1.825061 1.035355 -3.404491 42 6 0 -1.628823 3.339666 -2.098559 43 1 0 -1.364959 3.498763 -3.144892 44 1 0 -2.715550 3.265323 -2.009921 45 1 0 -1.240685 4.145055 -1.475336 46 6 0 3.713919 1.187749 0.326232 47 6 0 5.150475 0.154214 1.922014 48 6 0 4.842609 -1.237714 1.352685 49 6 0 4.416376 -1.130021 -0.115978 50 6 0 3.225700 -0.171880 -0.248608 51 1 0 4.583148 1.507331 -0.259311 52 1 0 4.016312 -1.672940 1.919236 53 1 0 5.251336 -0.715867 -0.701017 54 1 0 2.923351 -0.065073 -1.293465 55 1 0 5.250597 0.119780 3.010570 56 8 0 4.082366 1.058426 1.691418 57 8 0 6.356919 0.567539 1.309991 58 1 0 6.728336 1.309426 1.814095 59 8 0 5.939476 -2.126628 1.479716 60 1 0 6.736588 -1.617560 1.244430 61 8 0 4.076835 -2.416086 -0.618231 62 1 0 4.755482 -3.031185 -0.284370 63 6 0 2.609655 2.241269 0.256665 64 8 0 2.471272 2.957459 -0.869948 65 8 0 1.818562 2.414858 1.159419 66 6 0 3.436583 2.945052 -1.938408 67 1 0 4.407303 3.313649 -1.594212 68 1 0 3.540572 1.950143 -2.380211 69 1 0 3.037785 3.628713 -2.687559 70 19 0 -0.671770 1.673300 1.205152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1371465 0.0582907 0.0572116 Leave Link 202 at Thu Oct 23 03:07:07 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5993.9744334330 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= 70 NActive= 70 NUniq= 70 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 03:07:07 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= 668 RedAO= T EigKep= 1.02D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 648 649 649 650 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 03:07:09 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:07:09 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= -0.001544 -0.001114 -0.005179 Rot= 1.000000 -0.000419 -0.000302 -0.000425 Ang= -0.08 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= -2771.82229568125 Leave Link 401 at Thu Oct 23 03:07:21 2014, MaxMem= 1048576000 cpu: 96.5 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2771.99492546970 DIIS: error= 1.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99492546970 IErMin= 1 ErrMin= 1.76D-03 ErrMax= 1.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-03 BMatP= 6.30D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.923 Goal= None Shift= 0.000 GapD= 0.923 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.97D-04 MaxDP=8.15D-03 OVMax= 1.07D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.97D-04 CP: 1.00D+00 E= -2772.00595478832 Delta-E= -0.011029318626 Rises=F Damp=F DIIS: error= 2.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00595478832 IErMin= 2 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 6.30D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: -0.518D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.517D-01 0.105D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.25D-05 MaxDP=2.90D-03 DE=-1.10D-02 OVMax= 5.66D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.08D-05 CP: 1.00D+00 1.06D+00 E= -2772.00588273322 Delta-E= 0.000072055105 Rises=F Damp=F DIIS: error= 4.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00595478832 IErMin= 2 ErrMin= 2.07D-04 ErrMax= 4.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-04 BMatP= 1.28D-04 IDIUse=3 WtCom= 3.18D-01 WtEn= 6.82D-01 Coeff-Com: -0.480D-01 0.669D+00 0.379D+00 Coeff-En: 0.000D+00 0.609D+00 0.391D+00 Coeff: -0.153D-01 0.628D+00 0.387D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.59D-05 MaxDP=2.41D-03 DE= 7.21D-05 OVMax= 5.13D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 1.08D+00 4.29D-01 E= -2772.00610607199 Delta-E= -0.000223338770 Rises=F Damp=F DIIS: error= 7.87D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00610607199 IErMin= 4 ErrMin= 7.87D-05 ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 1.28D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-01 0.195D+00 0.206D+00 0.615D+00 Coeff: -0.167D-01 0.195D+00 0.206D+00 0.615D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.06D-06 MaxDP=6.22D-04 DE=-2.23D-04 OVMax= 1.18D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.53D-06 CP: 1.00D+00 1.08D+00 4.86D-01 7.11D-01 E= -2772.00611402881 Delta-E= -0.000007956824 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00611402881 IErMin= 5 ErrMin= 3.30D-05 ErrMax= 3.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-06 BMatP= 1.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-02 0.464D-01 0.896D-01 0.408D+00 0.461D+00 Coeff: -0.502D-02 0.464D-01 0.896D-01 0.408D+00 0.461D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=2.08D-04 DE=-7.96D-06 OVMax= 4.02D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 1.08D+00 4.92D-01 7.97D-01 6.27D-01 E= -2772.00611605358 Delta-E= -0.000002024772 Rises=F Damp=F DIIS: error= 8.41D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00611605358 IErMin= 6 ErrMin= 8.41D-06 ErrMax= 8.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 2.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.747D-03 0.184D-02 0.240D-01 0.141D+00 0.228D+00 0.606D+00 Coeff: -0.747D-03 0.184D-02 0.240D-01 0.141D+00 0.228D+00 0.606D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.23D-07 MaxDP=5.33D-05 DE=-2.02D-06 OVMax= 1.02D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.99D-07 CP: 1.00D+00 1.08D+00 4.95D-01 8.11D-01 6.48D-01 CP: 7.48D-01 E= -2772.00611611771 Delta-E= -0.000000064127 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00611611771 IErMin= 7 ErrMin= 3.29D-06 ErrMax= 3.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-08 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-03-0.579D-02 0.223D-02 0.294D-01 0.771D-01 0.389D+00 Coeff-Com: 0.508D+00 Coeff: 0.245D-03-0.579D-02 0.223D-02 0.294D-01 0.771D-01 0.389D+00 Coeff: 0.508D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.03D-07 MaxDP=2.86D-05 DE=-6.41D-08 OVMax= 6.79D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 1.00D+00 1.08D+00 4.96D-01 8.13D-01 6.63D-01 CP: 8.04D-01 5.76D-01 E= -2772.00611614203 Delta-E= -0.000000024320 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00611614203 IErMin= 8 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-09 BMatP= 3.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-03-0.368D-02-0.134D-02 0.142D-02 0.204D-01 0.161D+00 Coeff-Com: 0.303D+00 0.519D+00 Coeff: 0.229D-03-0.368D-02-0.134D-02 0.142D-02 0.204D-01 0.161D+00 Coeff: 0.303D+00 0.519D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=9.48D-08 MaxDP=1.20D-05 DE=-2.43D-08 OVMax= 2.54D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.39D-08 CP: 1.00D+00 1.08D+00 4.96D-01 8.14D-01 6.65D-01 CP: 8.18D-01 6.64D-01 7.46D-01 E= -2772.00611614480 Delta-E= -0.000000002774 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00611614480 IErMin= 9 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-10 BMatP= 3.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.769D-04-0.959D-03-0.959D-03-0.376D-02-0.129D-02 0.214D-01 Coeff-Com: 0.728D-01 0.256D+00 0.657D+00 Coeff: 0.769D-04-0.959D-03-0.959D-03-0.376D-02-0.129D-02 0.214D-01 Coeff: 0.728D-01 0.256D+00 0.657D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.88D-08 MaxDP=2.63D-06 DE=-2.77D-09 OVMax= 4.47D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 1.00D+00 1.08D+00 4.96D-01 8.14D-01 6.66D-01 CP: 8.26D-01 6.76D-01 8.07D-01 8.71D-01 E= -2772.00611614488 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00611614488 IErMin=10 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-11 BMatP= 2.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.911D-05 0.111D-04-0.301D-03-0.216D-02-0.334D-02-0.102D-01 Coeff-Com: -0.274D-02 0.694D-01 0.350D+00 0.599D+00 Coeff: 0.911D-05 0.111D-04-0.301D-03-0.216D-02-0.334D-02-0.102D-01 Coeff: -0.274D-02 0.694D-01 0.350D+00 0.599D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=7.38D-07 DE=-8.19D-11 OVMax= 1.26D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.12D-09 CP: 1.00D+00 1.08D+00 4.96D-01 8.14D-01 6.67D-01 CP: 8.26D-01 6.82D-01 8.28D-01 9.29D-01 7.48D-01 E= -2772.00611614474 Delta-E= 0.000000000149 Rises=F Damp=F DIIS: error= 4.27D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2772.00611614488 IErMin=11 ErrMin= 4.27D-08 ErrMax= 4.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-12 BMatP= 3.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-05 0.127D-03-0.471D-04-0.724D-03-0.168D-02-0.832D-02 Coeff-Com: -0.108D-01 0.734D-02 0.110D+00 0.334D+00 0.571D+00 Coeff: -0.441D-05 0.127D-03-0.471D-04-0.724D-03-0.168D-02-0.832D-02 Coeff: -0.108D-01 0.734D-02 0.110D+00 0.334D+00 0.571D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.16D-09 MaxDP=2.81D-07 DE= 1.49D-10 OVMax= 4.72D-07 SCF Done: E(RB3LYP) = -2772.00611614 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0072 KE= 2.752229766928D+03 PE=-1.846871612565D+04 EE= 6.950505809148D+03 Leave Link 502 at Thu Oct 23 03:10:30 2014, MaxMem= 1048576000 cpu: 1508.6 (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 03:10:31 2014, MaxMem= 1048576000 cpu: 3.6 (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 03:10:31 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 03:11:26 2014, MaxMem= 1048576000 cpu: 435.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.04305398D-01 4.05130030D-01 2.19271150D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006798 0.000128369 -0.000300196 2 6 -0.000033531 -0.000133616 0.000336604 3 6 -0.000189343 -0.000003823 -0.000550882 4 6 -0.000553022 -0.000261986 -0.000020566 5 6 0.000322068 -0.000048109 0.000092837 6 1 -0.000136425 -0.000087060 -0.000047546 7 1 0.000167026 0.000180118 0.000145595 8 1 -0.000204267 0.000050576 0.000018974 9 1 0.000022692 -0.000438130 -0.000064736 10 8 0.000245958 0.000249427 0.000059330 11 8 -0.000038212 0.000725184 0.000031046 12 8 -0.000067934 0.000098464 0.000295996 13 1 0.000173746 -0.000074789 0.000016110 14 8 0.000256679 -0.000130904 0.000026654 15 1 0.000101175 0.000058305 -0.000021789 16 6 0.001001713 0.000041738 -0.000181708 17 8 -0.000465898 -0.000384277 0.000446113 18 8 -0.000241082 0.000005119 -0.000649274 19 6 0.000307428 0.000347481 -0.000046872 20 1 -0.000061109 -0.000089503 -0.000064879 21 1 0.000007459 -0.000058039 0.000033906 22 1 -0.000047266 -0.000006473 0.000042977 23 6 -0.000455874 0.000099354 0.000377738 24 6 0.000106733 -0.000595141 -0.000037098 25 6 0.000441283 0.000037940 -0.000228189 26 6 -0.001022936 0.000035344 0.001059831 27 6 0.000594951 -0.000942124 -0.000379228 28 1 0.000153792 -0.000040143 0.000052081 29 1 0.000230919 0.000068491 0.000041023 30 1 -0.000045909 0.000003303 -0.000332094 31 1 -0.000110867 -0.000036838 -0.000011811 32 1 -0.000081399 0.000031887 0.000203534 33 8 -0.000029515 0.000662632 -0.000104071 34 8 -0.000284785 0.000279718 0.000004166 35 8 0.000538081 0.000107942 0.000565830 36 1 -0.000073380 0.000237344 -0.000139705 37 8 -0.000240552 0.000567208 -0.000640719 38 1 -0.000057911 0.000153112 0.000105874 39 6 -0.000618557 -0.000435917 -0.001426219 40 8 0.000138467 0.000500223 0.000925028 41 8 0.000556903 -0.000016302 0.000600234 42 6 -0.000306741 -0.000020319 -0.000551742 43 1 0.000079305 0.000087405 0.000028892 44 1 -0.000035733 0.000083187 -0.000039230 45 1 0.000031776 -0.000107707 0.000290558 46 6 -0.000236989 0.000369797 -0.000275418 47 6 0.000167809 -0.000259286 -0.000162814 48 6 0.000245718 0.000184532 0.000083111 49 6 -0.000394903 -0.000164166 -0.000052651 50 6 0.000527578 -0.000787521 -0.000239006 51 1 0.000082209 0.000013711 0.000052859 52 1 -0.000105130 -0.000046317 0.000159389 53 1 0.000066906 0.000148234 -0.000186789 54 1 0.000035034 -0.000121235 -0.000111541 55 1 -0.000090394 0.000066886 0.000125966 56 8 0.000306277 -0.000063909 0.000376903 57 8 -0.000085504 0.000208154 0.000086668 58 1 -0.000069196 -0.000098695 -0.000054214 59 8 -0.000068443 0.000094512 -0.000288199 60 1 -0.000078234 -0.000092255 0.000140428 61 8 -0.000140052 -0.000142974 0.000013011 62 1 -0.000055716 0.000095943 0.000016132 63 6 0.000910333 -0.000756493 -0.000039525 64 8 -0.000346479 0.000460489 -0.000096109 65 8 -0.000508243 0.000273158 0.000207118 66 6 0.000204606 0.000005133 -0.000216035 67 1 -0.000046216 -0.000027437 -0.000061582 68 1 -0.000106825 -0.000027654 0.000086276 69 1 0.000014688 0.000086341 0.000040569 70 19 -0.000297936 -0.000347619 0.000433075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426219 RMS 0.000319465 Leave Link 716 at Thu Oct 23 03:11:26 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 0.002317492 RMS 0.000375357 Search for a local minimum. Step number 23 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37536D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 DE= -1.64D-05 DEPred=-7.06D-05 R= 2.33D-01 Trust test= 2.33D-01 RLast= 1.90D-01 DXMaxT set to 5.74D-01 ITU= 0 1 1 1 -1 1 0 0 1 0 1 1 1 0 -1 0 0 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00193 0.00272 0.00449 0.00511 0.00533 Eigenvalues --- 0.00562 0.00654 0.00735 0.00880 0.01024 Eigenvalues --- 0.01098 0.01162 0.01317 0.01463 0.01493 Eigenvalues --- 0.01549 0.01574 0.01583 0.01598 0.01618 Eigenvalues --- 0.01630 0.01652 0.01691 0.01760 0.01928 Eigenvalues --- 0.01988 0.02070 0.02282 0.02397 0.02561 Eigenvalues --- 0.02655 0.02735 0.02953 0.03159 0.03283 Eigenvalues --- 0.03432 0.04004 0.04064 0.04159 0.04323 Eigenvalues --- 0.04511 0.04680 0.04738 0.04835 0.04859 Eigenvalues --- 0.04936 0.05020 0.05109 0.05151 0.05255 Eigenvalues --- 0.05347 0.05441 0.05548 0.05697 0.05861 Eigenvalues --- 0.05916 0.06060 0.06192 0.06418 0.06532 Eigenvalues --- 0.06709 0.06744 0.06788 0.06908 0.07020 Eigenvalues --- 0.07119 0.07202 0.07553 0.07693 0.07777 Eigenvalues --- 0.08186 0.08645 0.08839 0.09169 0.09214 Eigenvalues --- 0.09288 0.09933 0.10087 0.10252 0.10304 Eigenvalues --- 0.10661 0.10817 0.10864 0.11505 0.11633 Eigenvalues --- 0.12688 0.12919 0.13785 0.14503 0.15111 Eigenvalues --- 0.15275 0.15423 0.15654 0.15946 0.15982 Eigenvalues --- 0.15991 0.15998 0.16000 0.16000 0.16005 Eigenvalues --- 0.16006 0.16013 0.16026 0.16072 0.16101 Eigenvalues --- 0.16176 0.16530 0.16937 0.17574 0.18021 Eigenvalues --- 0.18251 0.19063 0.19148 0.19529 0.19783 Eigenvalues --- 0.19813 0.20092 0.20664 0.21199 0.22292 Eigenvalues --- 0.23300 0.23597 0.24167 0.24436 0.24921 Eigenvalues --- 0.24957 0.25023 0.25095 0.25557 0.25846 Eigenvalues --- 0.25938 0.26266 0.26470 0.26638 0.26767 Eigenvalues --- 0.26919 0.27224 0.27749 0.28526 0.29190 Eigenvalues --- 0.29966 0.31025 0.31343 0.31429 0.31518 Eigenvalues --- 0.31553 0.31565 0.31601 0.31671 0.31746 Eigenvalues --- 0.31806 0.31901 0.31982 0.32068 0.32263 Eigenvalues --- 0.32458 0.33538 0.33798 0.33963 0.34030 Eigenvalues --- 0.34117 0.34176 0.34203 0.34250 0.34397 Eigenvalues --- 0.34411 0.35779 0.36250 0.39283 0.39727 Eigenvalues --- 0.40219 0.40977 0.41996 0.42332 0.42709 Eigenvalues --- 0.43199 0.43430 0.43707 0.44143 0.44329 Eigenvalues --- 0.44558 0.44712 0.44840 0.45221 0.45556 Eigenvalues --- 0.45778 0.46569 0.47484 0.52031 0.54309 Eigenvalues --- 0.55908 0.56583 0.57162 0.57624 0.57741 Eigenvalues --- 0.57826 0.58059 0.58174 0.94808 0.97571 Eigenvalues --- 0.99545 1.01866 1.25538 2.83844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-5.76962264D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.65D-04 SmlDif= 1.00D-05 RMS Error= 0.5053961903D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.54358 0.54739 -0.11734 0.03062 -0.00425 Iteration 1 RMS(Cart)= 0.02223232 RMS(Int)= 0.00008761 Iteration 2 RMS(Cart)= 0.00022221 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000504 ITry= 1 IFail=0 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53435 -0.00014 -0.00048 0.00022 -0.00026 2.53409 R2 2.59856 -0.00015 0.00043 -0.00022 0.00021 2.59877 R3 2.85331 -0.00026 -0.00007 -0.00005 -0.00012 2.85319 R4 2.89398 0.00008 0.00043 -0.00012 0.00031 2.89428 R5 2.05527 0.00044 0.00016 0.00019 0.00036 2.05563 R6 2.69925 -0.00031 -0.00025 0.00009 -0.00016 2.69909 R7 2.68671 -0.00040 0.00067 -0.00031 0.00036 2.68707 R8 2.89598 -0.00020 -0.00022 0.00008 -0.00014 2.89583 R9 2.08851 0.00013 0.00007 0.00017 0.00024 2.08874 R10 2.66522 -0.00030 0.00022 -0.00052 -0.00030 2.66492 R11 2.84447 -0.00019 0.00019 -0.00026 -0.00006 2.84441 R12 2.07123 0.00011 -0.00008 0.00031 0.00024 2.07147 R13 2.69185 -0.00034 0.00023 -0.00060 -0.00037 2.69148 R14 2.05253 0.00009 -0.00007 0.00017 0.00011 2.05264 R15 2.72020 -0.00053 0.00004 0.00028 0.00032 2.72052 R16 1.83894 -0.00017 0.00011 -0.00031 -0.00020 1.83874 R17 1.83745 -0.00011 0.00002 -0.00018 -0.00016 1.83729 R18 2.50414 0.00051 0.00009 0.00047 0.00056 2.50470 R19 2.30813 -0.00026 0.00003 -0.00022 -0.00019 2.30794 R20 2.73519 -0.00028 -0.00009 -0.00030 -0.00039 2.73481 R21 2.06583 0.00004 0.00005 0.00000 0.00005 2.06589 R22 2.06137 0.00003 0.00003 0.00001 0.00004 2.06141 R23 2.05770 0.00006 -0.00001 0.00009 0.00008 2.05778 R24 2.90205 -0.00023 0.00008 0.00011 0.00018 2.90223 R25 2.07227 0.00006 -0.00009 0.00023 0.00014 2.07241 R26 2.70531 0.00017 0.00015 0.00005 0.00019 2.70550 R27 2.88373 -0.00006 -0.00054 0.00084 0.00030 2.88403 R28 2.89831 -0.00037 -0.00063 -0.00013 -0.00076 2.89755 R29 2.07427 0.00020 -0.00005 0.00050 0.00046 2.07473 R30 2.71604 0.00048 0.00098 -0.00051 0.00047 2.71651 R31 2.64742 -0.00030 -0.00028 -0.00015 -0.00042 2.64699 R32 2.93354 0.00054 -0.00037 0.00096 0.00059 2.93413 R33 2.07414 0.00005 -0.00002 0.00017 0.00016 2.07430 R34 2.67758 -0.00005 0.00015 -0.00031 -0.00016 2.67742 R35 2.94055 -0.00109 0.00062 -0.00146 -0.00083 2.93972 R36 2.07391 0.00029 0.00008 0.00037 0.00045 2.07437 R37 2.68572 -0.00062 -0.00044 -0.00033 -0.00077 2.68496 R38 2.06181 0.00009 -0.00021 0.00041 0.00020 2.06200 R39 2.70114 0.00021 -0.00059 0.00073 0.00014 2.70129 R40 1.85173 -0.00016 0.00002 -0.00022 -0.00020 1.85153 R41 1.83320 -0.00017 0.00000 -0.00019 -0.00019 1.83301 R42 2.55419 0.00082 0.00024 0.00062 0.00087 2.55506 R43 2.28314 -0.00081 -0.00002 -0.00023 -0.00026 2.28289 R44 6.97760 0.00016 -0.01657 0.01343 -0.00315 6.97446 R45 2.74170 0.00009 0.00007 0.00013 0.00019 2.74189 R46 5.41692 -0.00002 -0.01915 0.01421 -0.00496 5.41195 R47 2.06123 0.00001 -0.00010 0.00010 0.00000 2.06123 R48 2.06522 0.00003 -0.00001 0.00004 0.00003 2.06525 R49 2.05946 0.00010 0.00012 0.00002 0.00014 2.05960 R50 7.22242 0.00022 -0.02447 0.01960 -0.00485 7.21757 R51 2.93814 0.00035 0.00036 0.00026 0.00061 2.93875 R52 2.07057 0.00004 -0.00008 0.00017 0.00009 2.07065 R53 2.68329 0.00045 0.00038 0.00017 0.00056 2.68384 R54 2.88711 -0.00008 0.00016 -0.00009 0.00007 2.88718 R55 2.90083 -0.00005 -0.00038 0.00025 -0.00013 2.90070 R56 2.06678 0.00011 0.00010 0.00013 0.00022 2.06700 R57 2.68023 -0.00005 -0.00017 -0.00001 -0.00019 2.68005 R58 2.67309 -0.00011 -0.00006 -0.00009 -0.00015 2.67294 R59 2.89704 0.00005 -0.00004 0.00034 0.00030 2.89735 R60 2.06419 0.00018 0.00010 0.00019 0.00029 2.06448 R61 2.67876 -0.00013 0.00014 -0.00036 -0.00022 2.67854 R62 2.89895 -0.00043 -0.00055 0.00027 -0.00028 2.89867 R63 2.07952 0.00021 0.00010 0.00019 0.00028 2.07980 R64 2.68681 0.00008 0.00039 -0.00042 -0.00002 2.68678 R65 2.06538 0.00009 -0.00004 0.00020 0.00016 2.06555 R66 1.83456 -0.00013 0.00002 -0.00020 -0.00018 1.83438 R67 1.84178 -0.00015 0.00000 -0.00021 -0.00021 1.84157 R68 1.84224 -0.00009 0.00010 -0.00027 -0.00017 1.84207 R69 2.53627 0.00051 0.00061 -0.00020 0.00041 2.53668 R70 2.29189 0.00052 0.00005 0.00019 0.00025 2.29214 R71 2.72120 0.00016 0.00001 -0.00002 -0.00002 2.72118 R72 2.06718 -0.00007 -0.00004 -0.00003 -0.00007 2.06711 R73 2.06651 -0.00002 0.00002 0.00004 0.00006 2.06657 R74 2.05942 0.00002 0.00003 0.00000 0.00003 2.05945 A1 2.18402 0.00033 0.00010 0.00011 0.00022 2.18424 A2 2.14576 -0.00047 0.00143 -0.00175 -0.00032 2.14545 A3 1.94821 0.00010 -0.00139 0.00141 0.00003 1.94824 A4 1.95472 -0.00042 -0.00044 -0.00008 -0.00052 1.95420 A5 1.90250 0.00071 -0.00090 0.00212 0.00122 1.90373 A6 1.98067 0.00069 0.00319 -0.00310 0.00009 1.98077 A7 1.85190 0.00022 -0.00002 0.00073 0.00071 1.85261 A8 1.93027 0.00031 -0.00075 0.00114 0.00039 1.93066 A9 1.83505 -0.00159 -0.00137 -0.00053 -0.00190 1.83315 A10 1.93370 -0.00029 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0.00179 0.00018 0.00196 -2.03331 D117 0.11077 0.00017 0.00150 -0.00043 0.00106 0.11183 D118 3.04863 0.00017 -0.00074 -0.00033 -0.00107 3.04756 D119 -0.08464 -0.00007 0.00369 -0.00070 0.00299 -0.08165 D120 2.87929 -0.00016 -0.00243 0.00141 -0.00102 2.87827 D121 -1.03055 -0.00043 0.00366 0.00190 0.00557 -1.02498 D122 -0.84517 -0.00030 0.00336 -0.00461 -0.00122 -0.84638 D123 1.25737 -0.00012 0.00385 -0.00436 -0.00051 1.25686 D124 -2.93247 -0.00024 0.00285 -0.00442 -0.00157 -2.93404 D125 -0.87150 0.00000 0.00833 -0.01075 -0.00246 -0.87396 D126 1.67007 0.00007 0.00397 -0.00483 -0.00085 1.66922 D127 -2.70149 0.00004 0.00492 -0.00626 -0.00132 -2.70282 D128 3.09110 -0.00021 0.00238 0.00037 0.00275 3.09385 D129 1.03187 0.00000 0.00224 -0.00008 0.00216 1.03402 D130 -1.06812 0.00004 0.00262 -0.00069 0.00192 -1.06620 D131 0.99729 -0.00009 0.00208 0.00110 0.00318 1.00047 D132 -1.06194 0.00011 0.00193 0.00065 0.00258 -1.05936 D133 3.12125 0.00016 0.00231 0.00004 0.00235 3.12360 D134 -1.07952 -0.00015 0.00291 0.00055 0.00346 -1.07606 D135 -3.13875 0.00006 0.00277 0.00010 0.00286 -3.13589 D136 1.04445 0.00010 0.00315 -0.00052 0.00263 1.04708 D137 1.07230 -0.00013 -0.00144 0.00092 -0.00052 1.07177 D138 -1.00385 0.00001 -0.00201 0.00148 -0.00053 -1.00438 D139 -3.09308 0.00013 -0.00266 0.00198 -0.00068 -3.09377 D140 -1.51116 -0.00009 -0.00252 -0.00558 -0.00810 -1.51927 D141 1.57449 -0.00002 -0.00356 -0.00006 -0.00363 1.57086 D142 0.57546 0.00002 -0.00225 -0.00531 -0.00756 0.56790 D143 -2.62208 0.00008 -0.00329 0.00021 -0.00308 -2.62516 D144 2.65551 -0.00004 -0.00213 -0.00593 -0.00807 2.64744 D145 -0.54202 0.00002 -0.00318 -0.00041 -0.00359 -0.54561 D146 2.93418 -0.00003 -0.00015 -0.00020 -0.00036 2.93383 D147 0.86326 -0.00006 -0.00013 -0.00045 -0.00058 0.86268 D148 -1.19573 -0.00009 -0.00046 0.00027 -0.00019 -1.19592 D149 0.90725 -0.00001 0.00019 0.00022 0.00040 0.90765 D150 -1.16368 -0.00004 0.00020 -0.00003 0.00018 -1.16350 D151 3.06052 -0.00007 -0.00012 0.00069 0.00057 3.06109 D152 -1.23903 0.00008 -0.00003 0.00048 0.00045 -1.23858 D153 2.97323 0.00005 -0.00001 0.00024 0.00022 2.97345 D154 0.91424 0.00002 -0.00034 0.00095 0.00061 0.91485 D155 -0.97484 -0.00003 0.00025 -0.00148 -0.00123 -0.97607 D156 -3.07008 -0.00002 0.00031 -0.00120 -0.00089 -3.07097 D157 1.10323 0.00007 0.00039 -0.00104 -0.00065 1.10258 D158 -2.85767 -0.00003 -0.00279 0.00242 -0.00037 -2.85804 D159 -0.74964 0.00008 -0.00260 0.00293 0.00033 -0.74931 D160 1.29219 -0.00005 -0.00288 0.00245 -0.00043 1.29177 D161 -0.97062 -0.00002 0.00022 0.00161 0.00184 -0.96878 D162 1.09138 -0.00001 0.00018 0.00179 0.00197 1.09335 D163 -3.09720 0.00008 0.00002 0.00198 0.00200 -3.09520 D164 1.10423 -0.00004 0.00011 0.00163 0.00174 1.10596 D165 -3.11696 -0.00003 0.00007 0.00181 0.00187 -3.11509 D166 -1.02236 0.00006 -0.00009 0.00199 0.00190 -1.02045 D167 3.13753 -0.00011 -0.00006 0.00125 0.00119 3.13872 D168 -1.08366 -0.00010 -0.00010 0.00143 0.00133 -1.08233 D169 1.01094 0.00000 -0.00026 0.00161 0.00135 1.01230 D170 -0.73831 0.00005 0.00334 -0.00174 0.00161 -0.73670 D171 1.41635 0.00008 0.00347 -0.00120 0.00227 1.41862 D172 -2.81686 0.00005 0.00322 -0.00119 0.00203 -2.81483 D173 -1.02283 -0.00027 -0.00104 -0.00226 -0.00330 -1.02613 D174 1.02087 0.00002 -0.00121 -0.00185 -0.00307 1.01781 D175 3.11838 0.00010 -0.00139 -0.00106 -0.00245 3.11593 D176 -3.09580 -0.00029 -0.00127 -0.00259 -0.00386 -3.09965 D177 -1.05209 0.00000 -0.00144 -0.00219 -0.00363 -1.05572 D178 1.04542 0.00008 -0.00162 -0.00139 -0.00301 1.04240 D179 1.09881 -0.00028 -0.00144 -0.00210 -0.00354 1.09527 D180 -3.14067 0.00001 -0.00161 -0.00170 -0.00330 3.13921 D181 -1.04316 0.00009 -0.00179 -0.00090 -0.00269 -1.04585 D182 -0.74484 0.00001 -0.00092 0.00105 0.00013 -0.74471 D183 -2.86726 -0.00002 -0.00117 0.00084 -0.00033 -2.86759 D184 1.34395 0.00006 -0.00108 0.00137 0.00029 1.34425 D185 -0.18268 0.00023 0.00319 0.00359 0.00678 -0.17590 D186 3.01278 0.00015 0.00417 -0.00175 0.00242 3.01520 D187 -1.07280 0.00007 0.00289 -0.00074 0.00215 -1.07065 D188 1.08826 0.00007 0.00282 -0.00070 0.00212 1.09038 D189 -3.13147 0.00006 0.00302 -0.00095 0.00207 -3.12940 Item Value Threshold Converged? Maximum Force 0.002317 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.117224 0.001800 NO RMS Displacement 0.022243 0.001200 NO Predicted change in Energy=-5.040748D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:11:26 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.751614 0.060461 1.669238 2 6 0 -3.275035 -1.481414 -0.063564 3 6 0 -4.483815 -0.901143 -0.803767 4 6 0 -4.565194 0.616292 -0.606162 5 6 0 -4.291292 0.959662 0.833522 6 1 0 -5.376571 -1.356208 -0.337262 7 1 0 -3.806287 1.076745 -1.249309 8 1 0 -4.488642 1.969235 1.182332 9 1 0 -3.211066 -2.561795 -0.172998 10 8 0 -3.420311 -1.231775 1.335225 11 8 0 -2.043191 -0.868037 -0.421658 12 8 0 -4.390687 -1.258943 -2.164656 13 1 0 -5.042195 -0.721987 -2.648375 14 8 0 -5.793664 1.134481 -1.107043 15 1 0 -6.512097 0.835806 -0.524015 16 6 0 -3.297387 0.407910 3.066587 17 8 0 -3.784780 -0.248003 4.110137 18 8 0 -2.448773 1.271845 3.224900 19 6 0 -4.855284 -1.210477 3.961668 20 1 0 -5.672034 -0.788152 3.370323 21 1 0 -4.479326 -2.123662 3.498308 22 1 0 -5.196249 -1.409457 4.976519 23 6 0 -0.385126 -0.178176 -1.939431 24 6 0 0.932250 -1.011812 -0.065700 25 6 0 0.948579 -2.287823 -0.915755 26 6 0 -0.500832 -2.606336 -1.372441 27 6 0 -1.350486 -1.323044 -1.598808 28 1 0 0.228815 -0.487642 -2.793829 29 1 0 1.295512 -3.105758 -0.271156 30 1 0 -0.406758 -3.107814 -2.344363 31 1 0 -2.063108 -1.466507 -2.412583 32 1 0 0.257566 -1.196947 0.780414 33 8 0 0.453044 0.116358 -0.816731 34 8 0 2.135342 -0.638495 0.546875 35 8 0 1.763220 -2.164391 -2.068373 36 1 0 2.674676 -2.401741 -1.798384 37 8 0 -1.180261 -3.422298 -0.428350 38 1 0 -0.831652 -4.324650 -0.499799 39 6 0 -1.153119 1.062458 -2.386855 40 8 0 -0.999159 2.140696 -1.585721 41 8 0 -1.827868 1.059334 -3.388898 42 6 0 -1.626815 3.355434 -2.071217 43 1 0 -1.365255 3.520386 -3.117221 44 1 0 -2.713363 3.281304 -1.980069 45 1 0 -1.236843 4.157036 -1.444143 46 6 0 3.722260 1.182046 0.326492 47 6 0 5.161840 0.142793 1.916242 48 6 0 4.847461 -1.247962 1.347790 49 6 0 4.415642 -1.139285 -0.119334 50 6 0 3.229037 -0.175926 -0.248873 51 1 0 4.590430 1.500686 -0.261217 52 1 0 4.022089 -1.680608 1.917948 53 1 0 5.250093 -0.729560 -0.708488 54 1 0 2.925454 -0.067396 -1.293286 55 1 0 5.265821 0.107899 3.004539 56 8 0 4.095341 1.049961 1.690461 57 8 0 6.366708 0.553693 1.299685 58 1 0 6.741626 1.294460 1.802658 59 8 0 5.941567 -2.140740 1.470158 60 1 0 6.739858 -1.634389 1.233468 61 8 0 4.067924 -2.424295 -0.618648 62 1 0 4.744947 -3.042135 -0.286815 63 6 0 2.619792 2.237870 0.262774 64 8 0 2.483742 2.963383 -0.858403 65 8 0 1.829739 2.409561 1.166977 66 6 0 3.446599 2.951898 -1.929074 67 1 0 4.421340 3.309011 -1.584257 68 1 0 3.540541 1.959713 -2.379256 69 1 0 3.051908 3.645451 -2.671299 70 19 0 -0.663148 1.673673 1.219776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1374177 0.0580892 0.0571444 Leave Link 202 at Thu Oct 23 03:11:26 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5992.2471852975 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= 70 NActive= 70 NUniq= 70 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 03:11:26 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= 668 RedAO= T EigKep= 1.02D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 648 648 648 648 648 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 03:11:27 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:11:28 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= -0.000193 0.002182 0.000253 Rot= 1.000000 0.000230 0.000143 0.000189 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= -2771.82245888400 Leave Link 401 at Thu Oct 23 03:11:40 2014, MaxMem= 1048576000 cpu: 96.1 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00458933308 DIIS: error= 6.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00458933308 IErMin= 1 ErrMin= 6.72D-04 ErrMax= 6.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-04 BMatP= 8.83D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.926 Goal= None Shift= 0.000 RMSDP=7.50D-05 MaxDP=4.32D-03 OVMax= 4.95D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.50D-05 CP: 1.00D+00 E= -2772.00614614901 Delta-E= -0.001556815938 Rises=F Damp=F DIIS: error= 9.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00614614901 IErMin= 2 ErrMin= 9.01D-05 ErrMax= 9.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 8.83D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-01 0.105D+01 Coeff: -0.463D-01 0.105D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=1.72D-03 DE=-1.56D-03 OVMax= 3.46D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-05 CP: 1.00D+00 1.05D+00 E= -2772.00612163706 Delta-E= 0.000024511952 Rises=F Damp=F DIIS: error= 1.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00614614901 IErMin= 2 ErrMin= 9.01D-05 ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-05 BMatP= 2.15D-05 IDIUse=3 WtCom= 4.22D-01 WtEn= 5.78D-01 Coeff-Com: -0.492D-01 0.690D+00 0.360D+00 Coeff-En: 0.000D+00 0.671D+00 0.329D+00 Coeff: -0.208D-01 0.679D+00 0.342D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=1.16D-03 DE= 2.45D-05 OVMax= 2.66D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.32D-06 CP: 1.00D+00 1.07D+00 4.42D-01 E= -2772.00617186893 Delta-E= -0.000050231873 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00617186893 IErMin= 4 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-07 BMatP= 2.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.209D+00 0.151D+00 0.658D+00 Coeff: -0.178D-01 0.209D+00 0.151D+00 0.658D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=1.70D-04 DE=-5.02D-05 OVMax= 3.31D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 1.07D+00 4.51D-01 7.56D-01 E= -2772.00617241848 Delta-E= -0.000000549546 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00617241848 IErMin= 5 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-07 BMatP= 9.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-02 0.539D-01 0.548D-01 0.410D+00 0.486D+00 Coeff: -0.558D-02 0.539D-01 0.548D-01 0.410D+00 0.486D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=8.36D-07 MaxDP=6.78D-05 DE=-5.50D-07 OVMax= 1.23D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.15D-07 CP: 1.00D+00 1.08D+00 4.59D-01 8.24D-01 6.61D-01 E= -2772.00617265667 Delta-E= -0.000000238191 Rises=F Damp=F DIIS: error= 3.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00617265667 IErMin= 6 ErrMin= 3.71D-06 ErrMax= 3.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 3.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.958D-03 0.429D-02 0.133D-01 0.153D+00 0.266D+00 0.564D+00 Coeff: -0.958D-03 0.429D-02 0.133D-01 0.153D+00 0.266D+00 0.564D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=2.86D-05 DE=-2.38D-07 OVMax= 5.94D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.17D-07 CP: 1.00D+00 1.08D+00 4.60D-01 8.42D-01 6.90D-01 CP: 6.66D-01 E= -2772.00617267232 Delta-E= -0.000000015645 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00617267232 IErMin= 7 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-09 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-03-0.572D-02 0.239D-03 0.340D-01 0.943D-01 0.366D+00 Coeff-Com: 0.511D+00 Coeff: 0.223D-03-0.572D-02 0.239D-03 0.340D-01 0.943D-01 0.366D+00 Coeff: 0.511D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=1.18D-05 DE=-1.56D-08 OVMax= 2.76D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.10D-08 CP: 1.00D+00 1.08D+00 4.62D-01 8.44D-01 7.01D-01 CP: 7.34D-01 5.76D-01 E= -2772.00617267706 Delta-E= -0.000000004738 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00617267706 IErMin= 8 ErrMin= 3.71D-07 ErrMax= 3.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-10 BMatP= 5.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-03-0.379D-02-0.128D-02 0.212D-02 0.232D-01 0.143D+00 Coeff-Com: 0.283D+00 0.553D+00 Coeff: 0.232D-03-0.379D-02-0.128D-02 0.212D-02 0.232D-01 0.143D+00 Coeff: 0.283D+00 0.553D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.38D-08 MaxDP=3.11D-06 DE=-4.74D-09 OVMax= 7.24D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.49D-08 CP: 1.00D+00 1.08D+00 4.62D-01 8.45D-01 7.05D-01 CP: 7.41D-01 6.37D-01 7.75D-01 E= -2772.00617267734 Delta-E= -0.000000000282 Rises=F Damp=F DIIS: error= 9.93D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00617267734 IErMin= 9 ErrMin= 9.93D-08 ErrMax= 9.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-11 BMatP= 4.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.852D-04-0.113D-02-0.596D-03-0.317D-02-0.580D-03 0.236D-01 Coeff-Com: 0.717D-01 0.269D+00 0.641D+00 Coeff: 0.852D-04-0.113D-02-0.596D-03-0.317D-02-0.580D-03 0.236D-01 Coeff: 0.717D-01 0.269D+00 0.641D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=9.07D-07 DE=-2.82D-10 OVMax= 1.20D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.87D-09 CP: 1.00D+00 1.08D+00 4.62D-01 8.45D-01 7.06D-01 CP: 7.47D-01 6.49D-01 8.29D-01 8.59D-01 E= -2772.00617267726 Delta-E= 0.000000000076 Rises=F Damp=F DIIS: error= 3.71D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2772.00617267734 IErMin=10 ErrMin= 3.71D-08 ErrMax= 3.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-12 BMatP= 3.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-04-0.774D-04-0.113D-03-0.182D-02-0.315D-02-0.564D-02 Coeff-Com: 0.959D-03 0.694D-01 0.327D+00 0.613D+00 Coeff: 0.133D-04-0.774D-04-0.113D-03-0.182D-02-0.315D-02-0.564D-02 Coeff: 0.959D-03 0.694D-01 0.327D+00 0.613D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.25D-09 MaxDP=2.90D-07 DE= 7.64D-11 OVMax= 3.77D-07 SCF Done: E(RB3LYP) = -2772.00617268 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 KE= 2.752234025861D+03 PE=-1.846530386225D+04 EE= 6.948816478418D+03 Leave Link 502 at Thu Oct 23 03:14:30 2014, MaxMem= 1048576000 cpu: 1355.3 (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 03:14:30 2014, MaxMem= 1048576000 cpu: 3.5 (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 03:14:30 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 03:15:25 2014, MaxMem= 1048576000 cpu: 436.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.32584255D-01 3.75268112D-01 2.44300185D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092815 0.000295312 -0.000251887 2 6 -0.000261800 -0.000143021 0.000343541 3 6 -0.000077872 0.000111713 -0.000169301 4 6 -0.000415499 -0.000122928 -0.000030618 5 6 0.000211739 -0.000050939 0.000152205 6 1 -0.000066725 -0.000038840 -0.000064064 7 1 0.000141584 0.000128853 0.000063411 8 1 -0.000082683 0.000006185 -0.000017453 9 1 -0.000019537 -0.000120503 -0.000008549 10 8 0.000097592 0.000082804 0.000040263 11 8 0.000177821 0.000397120 -0.000085540 12 8 -0.000135984 -0.000004297 0.000087588 13 1 0.000057888 -0.000008559 -0.000020611 14 8 0.000169794 -0.000103376 -0.000001433 15 1 0.000028988 0.000037465 0.000004288 16 6 0.000472703 -0.000235551 -0.000111840 17 8 -0.000230251 -0.000202547 0.000201837 18 8 -0.000120742 0.000049426 -0.000166934 19 6 0.000176098 0.000278168 -0.000024479 20 1 -0.000016047 -0.000067716 -0.000064203 21 1 0.000026020 -0.000051204 0.000008766 22 1 -0.000053635 -0.000018274 0.000014356 23 6 -0.000406927 -0.000094565 0.000335250 24 6 0.000080041 -0.000551492 0.000100510 25 6 0.000204733 0.000021514 -0.000126772 26 6 -0.000650300 -0.000017266 0.000538547 27 6 0.000489681 -0.000605485 -0.000355240 28 1 0.000046469 0.000034136 0.000007627 29 1 0.000124483 0.000076354 -0.000028223 30 1 -0.000029539 0.000013095 -0.000199586 31 1 -0.000010233 0.000016398 0.000055480 32 1 -0.000032163 0.000056590 0.000053157 33 8 -0.000044722 0.000513934 0.000006141 34 8 -0.000175796 0.000336249 0.000094200 35 8 0.000295935 0.000112562 0.000239040 36 1 -0.000148482 -0.000113469 -0.000015651 37 8 0.000052848 0.000275481 -0.000423054 38 1 0.000001322 0.000052960 0.000098374 39 6 -0.000029887 0.000078852 -0.001160403 40 8 0.000026074 0.000219077 0.000652516 41 8 0.000239093 -0.000280177 0.000502376 42 6 -0.000342579 -0.000028674 -0.000297494 43 1 0.000104518 0.000019777 0.000039592 44 1 -0.000027742 0.000097427 -0.000088192 45 1 0.000025712 -0.000115160 0.000233463 46 6 -0.000180479 0.000029572 -0.000353833 47 6 0.000114314 -0.000157503 -0.000094996 48 6 0.000150648 0.000181754 0.000028759 49 6 -0.000207373 0.000016115 0.000073353 50 6 0.000353170 -0.000494251 -0.000160524 51 1 0.000013346 0.000000262 0.000060107 52 1 -0.000090523 0.000011909 0.000077640 53 1 0.000043716 0.000118214 -0.000077665 54 1 0.000065201 0.000010915 -0.000032756 55 1 -0.000039937 0.000022573 0.000059738 56 8 0.000098384 -0.000020640 0.000277339 57 8 -0.000074403 0.000020381 0.000039806 58 1 -0.000027169 -0.000029902 -0.000007117 59 8 -0.000045976 0.000014280 -0.000192801 60 1 -0.000019050 -0.000040206 0.000079178 61 8 -0.000115582 -0.000000086 -0.000008808 62 1 0.000035031 0.000024931 -0.000023563 63 6 0.000753915 -0.000070127 0.000164595 64 8 -0.000230820 0.000181147 -0.000086173 65 8 -0.000316332 -0.000020167 0.000115584 66 6 0.000113564 -0.000022285 -0.000203648 67 1 -0.000034495 -0.000003183 -0.000063482 68 1 -0.000074657 -0.000016005 0.000055590 69 1 0.000036252 0.000057614 0.000019266 70 19 -0.000099923 -0.000152724 0.000093405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001160403 RMS 0.000207719 Leave Link 716 at Thu Oct 23 03:15:25 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. Internal Forces: Max 0.001203816 RMS 0.000175954 Search for a local minimum. Step number 24 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17595D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 DE= -5.65D-05 DEPred=-5.04D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.38D-02 DXNew= 9.6527D-01 1.3142D-01 Trust test= 1.12D+00 RLast= 4.38D-02 DXMaxT set to 5.74D-01 ITU= 1 0 1 1 1 -1 1 0 0 1 0 1 1 1 0 -1 0 0 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00209 0.00279 0.00448 0.00509 0.00518 Eigenvalues --- 0.00560 0.00654 0.00764 0.00884 0.01042 Eigenvalues --- 0.01104 0.01163 0.01321 0.01442 0.01472 Eigenvalues --- 0.01544 0.01551 0.01582 0.01596 0.01618 Eigenvalues --- 0.01628 0.01649 0.01695 0.01767 0.01933 Eigenvalues --- 0.02000 0.02088 0.02302 0.02404 0.02548 Eigenvalues --- 0.02601 0.02728 0.03100 0.03161 0.03439 Eigenvalues --- 0.03891 0.04043 0.04085 0.04190 0.04459 Eigenvalues --- 0.04513 0.04692 0.04799 0.04837 0.04897 Eigenvalues --- 0.04946 0.05027 0.05079 0.05154 0.05306 Eigenvalues --- 0.05375 0.05487 0.05527 0.05725 0.05850 Eigenvalues --- 0.05943 0.06145 0.06237 0.06472 0.06540 Eigenvalues --- 0.06598 0.06745 0.06811 0.06935 0.07015 Eigenvalues --- 0.07138 0.07209 0.07593 0.07631 0.07764 Eigenvalues --- 0.08332 0.08679 0.08869 0.09191 0.09208 Eigenvalues --- 0.09266 0.09976 0.10089 0.10234 0.10307 Eigenvalues --- 0.10685 0.10818 0.10860 0.11561 0.11656 Eigenvalues --- 0.12564 0.12953 0.13806 0.14586 0.15117 Eigenvalues --- 0.15260 0.15380 0.15700 0.15948 0.15969 Eigenvalues --- 0.15991 0.15999 0.16000 0.16000 0.16004 Eigenvalues --- 0.16006 0.16019 0.16023 0.16037 0.16076 Eigenvalues --- 0.16171 0.16638 0.16888 0.17655 0.17985 Eigenvalues --- 0.18191 0.18963 0.19282 0.19637 0.19821 Eigenvalues --- 0.19929 0.20140 0.20752 0.21536 0.22377 Eigenvalues --- 0.23293 0.23613 0.24349 0.24584 0.24958 Eigenvalues --- 0.25023 0.25044 0.25221 0.25619 0.25882 Eigenvalues --- 0.25955 0.26441 0.26547 0.26719 0.26889 Eigenvalues --- 0.26936 0.27549 0.27768 0.28791 0.29194 Eigenvalues --- 0.30017 0.30759 0.31315 0.31404 0.31515 Eigenvalues --- 0.31560 0.31586 0.31606 0.31687 0.31732 Eigenvalues --- 0.31871 0.31901 0.31993 0.32075 0.32339 Eigenvalues --- 0.32660 0.33426 0.33578 0.33960 0.33985 Eigenvalues --- 0.34067 0.34168 0.34204 0.34209 0.34255 Eigenvalues --- 0.34407 0.34418 0.36209 0.39366 0.39765 Eigenvalues --- 0.40119 0.41043 0.41907 0.42275 0.42462 Eigenvalues --- 0.42746 0.43429 0.43714 0.44144 0.44348 Eigenvalues --- 0.44522 0.44603 0.44827 0.45235 0.45482 Eigenvalues --- 0.45735 0.45997 0.47529 0.51915 0.54356 Eigenvalues --- 0.55456 0.56603 0.56849 0.57627 0.57746 Eigenvalues --- 0.57824 0.58045 0.58174 0.95327 0.97970 Eigenvalues --- 0.99339 1.01333 1.26845 2.69493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.64031514D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.37D-04 SmlDif= 1.00D-05 RMS Error= 0.3679477811D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.39284 -0.13880 -0.35880 -0.05959 0.16435 Iteration 1 RMS(Cart)= 0.01706303 RMS(Int)= 0.00004428 Iteration 2 RMS(Cart)= 0.00011759 RMS(Int)= 0.00000865 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000865 ITry= 1 IFail=0 DXMaxC= 1.05D-01 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53409 -0.00015 0.00006 -0.00015 -0.00009 2.53400 R2 2.59877 -0.00012 -0.00007 -0.00027 -0.00034 2.59843 R3 2.85319 -0.00010 -0.00005 -0.00023 -0.00028 2.85291 R4 2.89428 0.00020 0.00006 0.00056 0.00063 2.89491 R5 2.05563 0.00012 0.00021 -0.00009 0.00013 2.05576 R6 2.69909 -0.00020 -0.00006 0.00002 -0.00004 2.69906 R7 2.68707 0.00024 -0.00012 0.00078 0.00067 2.68774 R8 2.89583 -0.00001 0.00014 -0.00014 0.00001 2.89584 R9 2.08874 0.00004 0.00013 -0.00004 0.00009 2.08883 R10 2.66492 -0.00007 -0.00022 -0.00024 -0.00046 2.66447 R11 2.84441 0.00002 -0.00007 0.00009 0.00002 2.84443 R12 2.07147 0.00011 0.00020 0.00005 0.00025 2.07171 R13 2.69148 -0.00020 -0.00033 -0.00047 -0.00081 2.69067 R14 2.05264 0.00002 0.00010 -0.00006 0.00004 2.05268 R15 2.72052 0.00000 0.00005 0.00071 0.00076 2.72127 R16 1.83874 -0.00003 -0.00020 0.00004 -0.00016 1.83858 R17 1.83729 -0.00003 -0.00015 0.00011 -0.00004 1.83725 R18 2.50470 0.00017 0.00027 0.00001 0.00028 2.50498 R19 2.30794 -0.00007 -0.00007 -0.00004 -0.00010 2.30783 R20 2.73481 -0.00019 -0.00020 -0.00025 -0.00045 2.73436 R21 2.06589 0.00002 0.00002 0.00001 0.00003 2.06591 R22 2.06141 0.00005 -0.00001 0.00016 0.00015 2.06155 R23 2.05778 0.00003 0.00005 0.00008 0.00013 2.05792 R24 2.90223 -0.00019 -0.00003 -0.00026 -0.00029 2.90195 R25 2.07241 0.00001 0.00011 0.00004 0.00015 2.07256 R26 2.70550 0.00020 -0.00003 0.00032 0.00029 2.70579 R27 2.88403 -0.00007 0.00033 -0.00025 0.00008 2.88411 R28 2.89755 0.00002 0.00013 -0.00035 -0.00022 2.89733 R29 2.07473 0.00005 0.00036 -0.00002 0.00034 2.07507 R30 2.71651 0.00037 -0.00015 0.00042 0.00027 2.71678 R31 2.64699 0.00009 -0.00007 0.00006 -0.00001 2.64699 R32 2.93413 0.00032 0.00047 0.00074 0.00121 2.93534 R33 2.07430 -0.00003 0.00012 -0.00020 -0.00008 2.07422 R34 2.67742 -0.00010 -0.00018 -0.00010 -0.00028 2.67714 R35 2.93972 -0.00052 -0.00068 -0.00152 -0.00220 2.93752 R36 2.07437 0.00017 0.00025 0.00028 0.00052 2.07489 R37 2.68496 -0.00043 -0.00024 -0.00068 -0.00092 2.68403 R38 2.06200 -0.00004 0.00022 -0.00014 0.00008 2.06209 R39 2.70129 0.00034 0.00030 0.00046 0.00077 2.70205 R40 1.85153 -0.00011 -0.00016 -0.00008 -0.00024 1.85129 R41 1.83301 -0.00006 -0.00016 0.00008 -0.00007 1.83293 R42 2.55506 0.00043 0.00039 0.00051 0.00090 2.55596 R43 2.28289 -0.00055 -0.00011 -0.00043 -0.00054 2.28235 R44 6.97446 0.00006 0.00735 0.01576 0.02310 6.99756 R45 2.74189 0.00006 0.00012 0.00042 0.00054 2.74243 R46 5.41195 -0.00010 0.00719 0.01462 0.02184 5.43379 R47 2.06123 -0.00001 0.00006 -0.00010 -0.00004 2.06119 R48 2.06525 0.00001 0.00002 -0.00004 -0.00002 2.06523 R49 2.05960 0.00006 0.00004 0.00007 0.00011 2.05970 R50 7.21757 0.00010 0.00999 0.01801 0.02798 7.24555 R51 2.93875 0.00016 0.00007 0.00050 0.00058 2.93933 R52 2.07065 -0.00002 0.00003 -0.00003 0.00000 2.07066 R53 2.68384 0.00033 0.00018 0.00070 0.00088 2.68472 R54 2.88718 -0.00011 0.00011 -0.00032 -0.00021 2.88696 R55 2.90070 -0.00015 0.00014 -0.00066 -0.00052 2.90017 R56 2.06700 0.00005 0.00013 -0.00001 0.00012 2.06712 R57 2.68005 -0.00001 -0.00007 0.00018 0.00010 2.68015 R58 2.67294 -0.00010 -0.00007 -0.00010 -0.00017 2.67276 R59 2.89735 -0.00006 0.00020 -0.00028 -0.00009 2.89726 R60 2.06448 0.00010 0.00015 0.00012 0.00027 2.06475 R61 2.67854 -0.00004 -0.00018 -0.00005 -0.00023 2.67832 R62 2.89867 -0.00032 0.00022 -0.00101 -0.00079 2.89788 R63 2.07980 0.00012 0.00016 0.00010 0.00026 2.08006 R64 2.68678 0.00001 -0.00016 -0.00014 -0.00030 2.68648 R65 2.06555 0.00001 0.00018 -0.00022 -0.00004 2.06551 R66 1.83438 -0.00004 -0.00016 0.00010 -0.00006 1.83432 R67 1.84157 -0.00006 -0.00016 0.00006 -0.00010 1.84147 R68 1.84207 0.00000 -0.00016 0.00011 -0.00005 1.84202 R69 2.53668 0.00036 0.00005 0.00009 0.00014 2.53683 R70 2.29214 0.00029 0.00010 0.00038 0.00048 2.29262 R71 2.72118 0.00017 -0.00006 0.00044 0.00038 2.72156 R72 2.06711 -0.00005 -0.00002 -0.00009 -0.00012 2.06700 R73 2.06657 -0.00001 0.00007 -0.00004 0.00002 2.06659 R74 2.05945 0.00001 0.00001 0.00000 0.00001 2.05946 A1 2.18424 0.00015 -0.00004 0.00030 0.00026 2.18450 A2 2.14545 0.00009 -0.00071 -0.00014 -0.00085 2.14460 A3 1.94824 -0.00024 0.00067 0.00014 0.00081 1.94905 A4 1.95420 -0.00008 -0.00003 0.00027 0.00024 1.95444 A5 1.90373 0.00020 0.00080 0.00091 0.00171 1.90543 A6 1.98077 0.00017 -0.00103 -0.00173 -0.00276 1.97800 A7 1.85261 0.00004 0.00014 -0.00002 0.00012 1.85273 A8 1.93066 0.00013 0.00037 0.00016 0.00053 1.93119 A9 1.83315 -0.00049 -0.00016 0.00056 0.00040 1.83355 A10 1.93345 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0.00041 -0.00060 0.00484 0.00424 -2.02907 D117 0.11183 0.00022 -0.00057 0.00457 0.00400 0.11583 D118 3.04756 0.00023 0.00348 0.00495 0.00842 3.05598 D119 -0.08165 -0.00010 -0.00124 0.00096 -0.00030 -0.08195 D120 2.87827 0.00013 0.00416 0.00593 0.01010 2.88837 D121 -1.02498 -0.00033 0.00061 0.00266 0.00326 -1.02172 D122 -0.84638 -0.00016 -0.00134 -0.00461 -0.00600 -0.85238 D123 1.25686 -0.00007 -0.00120 -0.00394 -0.00514 1.25172 D124 -2.93404 -0.00013 -0.00138 -0.00465 -0.00605 -2.94009 D125 -0.87396 -0.00006 -0.00425 -0.01258 -0.01676 -0.89073 D126 1.66922 0.00004 -0.00189 -0.00445 -0.00634 1.66288 D127 -2.70282 0.00000 -0.00253 -0.00649 -0.00904 -2.71186 D128 3.09385 -0.00011 0.00048 0.00065 0.00113 3.09498 D129 1.03402 -0.00003 -0.00015 0.00106 0.00091 1.03493 D130 -1.06620 0.00006 -0.00021 0.00106 0.00085 -1.06535 D131 1.00047 -0.00007 0.00098 0.00058 0.00156 1.00202 D132 -1.05936 0.00001 0.00035 0.00098 0.00134 -1.05802 D133 3.12360 0.00010 0.00029 0.00099 0.00128 3.12488 D134 -1.07606 -0.00006 0.00061 0.00144 0.00205 -1.07401 D135 -3.13589 0.00002 -0.00002 0.00184 0.00183 -3.13406 D136 1.04708 0.00010 -0.00008 0.00185 0.00177 1.04885 D137 1.07177 -0.00006 0.00024 -0.00018 0.00006 1.07183 D138 -1.00438 0.00004 0.00082 -0.00048 0.00034 -1.00404 D139 -3.09377 0.00018 0.00067 -0.00004 0.00063 -3.09314 D140 -1.51927 0.00007 0.00157 -0.00339 -0.00182 -1.52109 D141 1.57086 -0.00004 0.00030 -0.00360 -0.00330 1.56756 D142 0.56790 0.00014 0.00140 -0.00244 -0.00104 0.56686 D143 -2.62516 0.00002 0.00013 -0.00266 -0.00252 -2.62768 D144 2.64744 0.00006 0.00130 -0.00301 -0.00171 2.64573 D145 -0.54561 -0.00005 0.00003 -0.00323 -0.00319 -0.54881 D146 2.93383 -0.00001 -0.00006 0.00033 0.00027 2.93410 D147 0.86268 -0.00001 -0.00015 0.00079 0.00064 0.86331 D148 -1.19592 -0.00005 0.00008 0.00030 0.00039 -1.19554 D149 0.90765 -0.00004 0.00015 0.00092 0.00107 0.90872 D150 -1.16350 -0.00004 0.00006 0.00138 0.00144 -1.16206 D151 3.06109 -0.00008 0.00030 0.00089 0.00119 3.06228 D152 -1.23858 0.00002 0.00030 0.00053 0.00083 -1.23775 D153 2.97345 0.00002 0.00021 0.00099 0.00120 2.97465 D154 0.91485 -0.00002 0.00044 0.00050 0.00095 0.91580 D155 -0.97607 0.00005 -0.00052 -0.00068 -0.00120 -0.97727 D156 -3.07097 0.00001 -0.00040 -0.00031 -0.00071 -3.07168 D157 1.10258 0.00003 -0.00027 -0.00056 -0.00083 1.10175 D158 -2.85804 -0.00002 0.00049 0.00014 0.00062 -2.85742 D159 -0.74931 0.00002 0.00076 0.00040 0.00116 -0.74815 D160 1.29177 -0.00001 0.00044 0.00062 0.00106 1.29282 D161 -0.96878 -0.00008 0.00055 -0.00094 -0.00039 -0.96917 D162 1.09335 -0.00004 0.00061 -0.00177 -0.00116 1.09220 D163 -3.09520 0.00001 0.00057 -0.00113 -0.00056 -3.09576 D164 1.10596 -0.00008 0.00054 -0.00156 -0.00102 1.10494 D165 -3.11509 -0.00004 0.00059 -0.00239 -0.00179 -3.11688 D166 -1.02045 0.00001 0.00055 -0.00174 -0.00119 -1.02165 D167 3.13872 -0.00011 0.00036 -0.00151 -0.00115 3.13757 D168 -1.08233 -0.00008 0.00042 -0.00234 -0.00192 -1.08425 D169 1.01230 -0.00002 0.00037 -0.00170 -0.00132 1.01098 D170 -0.73670 0.00004 -0.00013 0.00157 0.00144 -0.73527 D171 1.41862 0.00005 0.00003 0.00183 0.00186 1.42049 D172 -2.81483 0.00001 0.00004 0.00156 0.00160 -2.81323 D173 -1.02613 -0.00012 -0.00098 0.00023 -0.00075 -1.02688 D174 1.01781 0.00008 -0.00071 -0.00025 -0.00096 1.01685 D175 3.11593 0.00005 -0.00076 0.00024 -0.00052 3.11541 D176 -3.09965 -0.00015 -0.00110 0.00043 -0.00067 -3.10033 D177 -1.05572 0.00004 -0.00083 -0.00005 -0.00088 -1.05660 D178 1.04240 0.00001 -0.00088 0.00044 -0.00044 1.04196 D179 1.09527 -0.00011 -0.00087 0.00032 -0.00055 1.09473 D180 3.13921 0.00009 -0.00060 -0.00016 -0.00076 3.13845 D181 -1.04585 0.00005 -0.00065 0.00033 -0.00032 -1.04617 D182 -0.74471 -0.00001 0.00037 -0.00111 -0.00074 -0.74545 D183 -2.86759 -0.00007 0.00022 -0.00150 -0.00128 -2.86887 D184 1.34425 0.00001 0.00042 -0.00072 -0.00030 1.34394 D185 -0.17590 0.00014 0.00089 0.00680 0.00768 -0.16821 D186 3.01520 0.00024 0.00207 0.00704 0.00912 3.02431 D187 -1.07065 0.00003 0.00007 0.00212 0.00219 -1.06846 D188 1.09038 0.00005 0.00014 0.00201 0.00215 1.09253 D189 -3.12940 0.00004 0.00001 0.00201 0.00202 -3.12738 Item Value Threshold Converged? Maximum Force 0.001204 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.104718 0.001800 NO RMS Displacement 0.017079 0.001200 NO Predicted change in Energy=-2.651671D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:15:25 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.740950 0.060683 1.671171 2 6 0 -3.276978 -1.474197 -0.070375 3 6 0 -4.487404 -0.888050 -0.803915 4 6 0 -4.564144 0.628496 -0.597789 5 6 0 -4.284541 0.964098 0.842641 6 1 0 -5.380612 -1.343745 -0.338785 7 1 0 -3.803711 1.089937 -1.238644 8 1 0 -4.480317 1.971902 1.197466 9 1 0 -3.215041 -2.554204 -0.185202 10 8 0 -3.414241 -1.230737 1.330291 11 8 0 -2.046629 -0.859840 -0.433302 12 8 0 -4.396352 -1.238983 -2.166480 13 1 0 -5.045945 -0.697639 -2.647706 14 8 0 -5.790798 1.154269 -1.093978 15 1 0 -6.509664 0.855653 -0.511492 16 6 0 -3.280084 0.402296 3.067626 17 8 0 -3.753656 -0.266538 4.109525 18 8 0 -2.440388 1.274811 3.226022 19 6 0 -4.813404 -1.240293 3.959761 20 1 0 -5.629195 -0.831743 3.357490 21 1 0 -4.423911 -2.153286 3.507145 22 1 0 -5.161583 -1.434810 4.973102 23 6 0 -0.386093 -0.178472 -1.950131 24 6 0 0.926062 -1.004220 -0.069659 25 6 0 0.945041 -2.283836 -0.914011 26 6 0 -0.503853 -2.603670 -1.373581 27 6 0 -1.351911 -1.321991 -1.606967 28 1 0 0.229904 -0.491291 -2.801928 29 1 0 1.290472 -3.098788 -0.264913 30 1 0 -0.406431 -3.106889 -2.344586 31 1 0 -2.063719 -1.468564 -2.420957 32 1 0 0.247622 -1.185726 0.774469 33 8 0 0.450489 0.121176 -0.827403 34 8 0 2.126285 -0.628625 0.547124 35 8 0 1.762678 -2.164877 -2.064795 36 1 0 2.672757 -2.404801 -1.792908 37 8 0 -1.187220 -3.416839 -0.430659 38 1 0 -0.838439 -4.319463 -0.497128 39 6 0 -1.153539 1.060072 -2.404381 40 8 0 -1.012450 2.138017 -1.599688 41 8 0 -1.823628 1.052906 -3.409184 42 6 0 -1.649042 3.347850 -2.086654 43 1 0 -1.379530 3.520599 -3.129354 44 1 0 -2.735442 3.261117 -2.005536 45 1 0 -1.274139 4.151060 -1.452391 46 6 0 3.721759 1.184753 0.326832 47 6 0 5.152434 0.145993 1.925690 48 6 0 4.833749 -1.245428 1.362036 49 6 0 4.407671 -1.141173 -0.107039 50 6 0 3.225895 -0.173817 -0.245670 51 1 0 4.593301 1.498216 -0.258667 52 1 0 4.003980 -1.671293 1.931189 53 1 0 5.245676 -0.736651 -0.695000 54 1 0 2.927445 -0.068566 -1.291874 55 1 0 5.252651 0.115234 3.014529 56 8 0 4.089726 1.055943 1.692987 57 8 0 6.360691 0.549918 1.311369 58 1 0 6.737138 1.290708 1.813108 59 8 0 5.922579 -2.143412 1.491745 60 1 0 6.724729 -1.642279 1.257215 61 8 0 4.056643 -2.426748 -0.602111 62 1 0 4.730308 -3.045817 -0.265845 63 6 0 2.623824 2.244732 0.256860 64 8 0 2.494746 2.969195 -0.865909 65 8 0 1.829905 2.419748 1.157369 66 6 0 3.457156 2.945529 -1.937050 67 1 0 4.436308 3.291225 -1.593291 68 1 0 3.538504 1.951604 -2.385874 69 1 0 3.070392 3.643043 -2.679745 70 19 0 -0.662058 1.667272 1.215231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1371800 0.0582627 0.0572183 Leave Link 202 at Thu Oct 23 03:15:25 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5993.6005210898 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= 70 NActive= 70 NUniq= 70 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 03:15:25 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= 668 RedAO= T EigKep= 1.02D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 647 649 649 650 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 03:15:27 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:15:27 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= -0.000276 0.002131 -0.001546 Rot= 1.000000 0.000044 0.000048 0.000124 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= -2771.82240401170 Leave Link 401 at Thu Oct 23 03:15:39 2014, MaxMem= 1048576000 cpu: 96.2 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00541293012 DIIS: error= 5.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00541293012 IErMin= 1 ErrMin= 5.24D-04 ErrMax= 5.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-04 BMatP= 4.18D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.925 Goal= None Shift= 0.000 RMSDP=5.24D-05 MaxDP=3.23D-03 OVMax= 4.00D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.24D-05 CP: 1.00D+00 E= -2772.00619330794 Delta-E= -0.000780377824 Rises=F Damp=F DIIS: error= 5.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00619330794 IErMin= 2 ErrMin= 5.74D-05 ErrMax= 5.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-06 BMatP= 4.18D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-01 0.106D+01 Coeff: -0.615D-01 0.106D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=6.10D-04 DE=-7.80D-04 OVMax= 1.52D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.42D-06 CP: 1.00D+00 1.07D+00 E= -2772.00619494229 Delta-E= -0.000001634344 Rises=F Damp=F DIIS: error= 6.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00619494229 IErMin= 2 ErrMin= 5.74D-05 ErrMax= 6.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 7.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-01 0.626D+00 0.421D+00 Coeff: -0.470D-01 0.626D+00 0.421D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.78D-06 MaxDP=5.82D-04 DE=-1.63D-06 OVMax= 1.36D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.98D-06 CP: 1.00D+00 1.08D+00 4.81D-01 E= -2772.00620392059 Delta-E= -0.000008978299 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00620392059 IErMin= 4 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-07 BMatP= 7.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.210D+00 0.241D+00 0.566D+00 Coeff: -0.174D-01 0.210D+00 0.241D+00 0.566D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=1.82D-04 DE=-8.98D-06 OVMax= 3.69D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 1.09D+00 5.30D-01 6.73D-01 E= -2772.00620457614 Delta-E= -0.000000655555 Rises=F Damp=F DIIS: error= 7.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00620457614 IErMin= 5 ErrMin= 7.47D-06 ErrMax= 7.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 8.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-02 0.626D-01 0.103D+00 0.351D+00 0.489D+00 Coeff: -0.568D-02 0.626D-01 0.103D+00 0.351D+00 0.489D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.02D-07 MaxDP=4.85D-05 DE=-6.56D-07 OVMax= 7.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.33D-07 CP: 1.00D+00 1.09D+00 5.43D-01 7.50D-01 6.38D-01 E= -2772.00620468675 Delta-E= -0.000000110607 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00620468675 IErMin= 6 ErrMin= 2.10D-06 ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.704D-03 0.450D-02 0.239D-01 0.118D+00 0.266D+00 0.588D+00 Coeff: -0.704D-03 0.450D-02 0.239D-01 0.118D+00 0.266D+00 0.588D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=1.82D-05 DE=-1.11D-07 OVMax= 3.09D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.09D+00 5.45D-01 7.64D-01 6.83D-01 CP: 6.67D-01 E= -2772.00620469404 Delta-E= -0.000000007287 Rises=F Damp=F DIIS: error= 8.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00620469404 IErMin= 7 ErrMin= 8.96D-07 ErrMax= 8.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-03-0.621D-02 0.673D-03 0.262D-01 0.102D+00 0.373D+00 Coeff-Com: 0.505D+00 Coeff: 0.339D-03-0.621D-02 0.673D-03 0.262D-01 0.102D+00 0.373D+00 Coeff: 0.505D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.76D-08 MaxDP=7.42D-06 DE=-7.29D-09 OVMax= 1.61D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.06D-08 CP: 1.00D+00 1.09D+00 5.46D-01 7.64D-01 6.94D-01 CP: 7.35D-01 5.96D-01 E= -2772.00620469592 Delta-E= -0.000000001883 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00620469592 IErMin= 8 ErrMin= 2.98D-07 ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 2.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-03-0.429D-02-0.232D-02 0.219D-02 0.302D-01 0.157D+00 Coeff-Com: 0.300D+00 0.517D+00 Coeff: 0.282D-03-0.429D-02-0.232D-02 0.219D-02 0.302D-01 0.157D+00 Coeff: 0.300D+00 0.517D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=2.10D-06 DE=-1.88D-09 OVMax= 4.34D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 1.00D+00 1.09D+00 5.46D-01 7.65D-01 6.99D-01 CP: 7.50D-01 6.60D-01 7.03D-01 E= -2772.00620469634 Delta-E= -0.000000000420 Rises=F Damp=F DIIS: error= 7.94D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00620469634 IErMin= 9 ErrMin= 7.94D-08 ErrMax= 7.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.878D-04-0.118D-02-0.126D-02-0.283D-02-0.292D-03 0.229D-01 Coeff-Com: 0.747D-01 0.257D+00 0.651D+00 Coeff: 0.878D-04-0.118D-02-0.126D-02-0.283D-02-0.292D-03 0.229D-01 Coeff: 0.747D-01 0.257D+00 0.651D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=8.52D-09 MaxDP=4.66D-07 DE=-4.20D-10 OVMax= 1.12D-06 SCF Done: E(RB3LYP) = -2772.00620470 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0072 KE= 2.752232367466D+03 PE=-1.846798972485D+04 EE= 6.950150631599D+03 Leave Link 502 at Thu Oct 23 03:18:14 2014, MaxMem= 1048576000 cpu: 1233.0 (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 03:18:14 2014, MaxMem= 1048576000 cpu: 3.5 (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 03:18:14 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 03:19:09 2014, MaxMem= 1048576000 cpu: 436.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.45464602D-01 3.35059778D-01 2.47769157D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241203 0.000228818 0.000022003 2 6 -0.000185600 -0.000060859 0.000172309 3 6 0.000029855 0.000085659 0.000066954 4 6 -0.000128175 -0.000043140 -0.000053159 5 6 0.000083081 -0.000020304 0.000089822 6 1 0.000002906 -0.000019107 -0.000002772 7 1 0.000074418 0.000033643 0.000011110 8 1 0.000020419 -0.000001577 -0.000036138 9 1 -0.000021405 -0.000002421 0.000001670 10 8 0.000142470 0.000043618 -0.000256863 11 8 0.000080611 -0.000015952 0.000027281 12 8 -0.000064654 -0.000042464 -0.000049485 13 1 0.000005765 0.000018165 -0.000010180 14 8 0.000059878 -0.000085411 0.000010430 15 1 -0.000003268 0.000034775 -0.000004364 16 6 0.000132896 -0.000173358 -0.000172812 17 8 -0.000094394 -0.000118082 0.000036320 18 8 0.000033689 0.000003228 0.000046104 19 6 0.000047440 0.000079401 0.000113252 20 1 -0.000001411 -0.000053412 -0.000023058 21 1 -0.000017169 0.000017033 0.000043918 22 1 -0.000039062 0.000014269 0.000006204 23 6 0.000090593 0.000151567 -0.000171754 24 6 0.000093912 -0.000458043 0.000181511 25 6 -0.000004514 0.000008380 -0.000080172 26 6 -0.000191580 -0.000218363 0.000135184 27 6 0.000077641 0.000012127 -0.000080091 28 1 -0.000019660 0.000028421 0.000047963 29 1 0.000068466 0.000042141 -0.000041654 30 1 -0.000024366 -0.000024085 -0.000031498 31 1 0.000027620 0.000029888 0.000019271 32 1 -0.000003301 0.000031665 -0.000003899 33 8 -0.000026244 0.000214816 0.000064193 34 8 -0.000102525 0.000364441 0.000010992 35 8 0.000191281 0.000090527 0.000070007 36 1 -0.000127495 -0.000097676 0.000124208 37 8 0.000085649 0.000137067 -0.000209593 38 1 0.000055115 0.000037127 0.000060492 39 6 -0.000533303 -0.000086146 -0.000116390 40 8 0.000075655 0.000144239 0.000220560 41 8 0.000336264 -0.000088739 0.000063089 42 6 -0.000253338 -0.000041261 -0.000051096 43 1 0.000114583 -0.000033580 0.000029092 44 1 -0.000018252 0.000116521 -0.000139947 45 1 0.000024626 -0.000122496 0.000184509 46 6 0.000003058 -0.000077979 -0.000155768 47 6 0.000039450 -0.000080792 -0.000034854 48 6 0.000023264 0.000090293 0.000019711 49 6 -0.000041138 0.000139032 0.000003520 50 6 0.000064376 -0.000271623 0.000013757 51 1 -0.000003834 -0.000023192 0.000053535 52 1 -0.000016511 0.000009408 0.000027045 53 1 0.000042270 0.000008849 -0.000015336 54 1 0.000020130 0.000047180 -0.000022516 55 1 -0.000015635 0.000007624 0.000024315 56 8 0.000089103 -0.000004188 0.000075416 57 8 -0.000082186 -0.000038212 0.000042908 58 1 -0.000012474 0.000003423 -0.000007097 59 8 0.000027889 -0.000045928 -0.000111684 60 1 -0.000010974 -0.000001639 0.000045800 61 8 -0.000068006 -0.000105986 -0.000068065 62 1 0.000082089 0.000025551 0.000006821 63 6 0.000104076 -0.000127963 0.000164300 64 8 -0.000107593 0.000109297 -0.000032057 65 8 -0.000094998 -0.000012194 -0.000141314 66 6 0.000022368 -0.000012101 -0.000082128 67 1 -0.000013598 0.000019340 -0.000059513 68 1 -0.000027559 0.000006699 0.000038340 69 1 0.000021459 0.000037971 0.000029603 70 19 0.000101058 0.000136071 -0.000138263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533303 RMS 0.000106350 Leave Link 716 at Thu Oct 23 03:19:09 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 0.000411376 RMS 0.000088552 Search for a local minimum. Step number 25 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .88552D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 DE= -3.20D-05 DEPred=-2.65D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.17D-02 DXNew= 9.6527D-01 2.4509D-01 Trust test= 1.21D+00 RLast= 8.17D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 1 1 1 -1 1 0 0 1 0 1 1 1 0 -1 0 0 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00153 0.00277 0.00445 0.00502 0.00513 Eigenvalues --- 0.00566 0.00658 0.00736 0.00905 0.01033 Eigenvalues --- 0.01149 0.01168 0.01311 0.01332 0.01468 Eigenvalues --- 0.01533 0.01551 0.01584 0.01593 0.01618 Eigenvalues --- 0.01626 0.01648 0.01693 0.01771 0.01940 Eigenvalues --- 0.01997 0.02095 0.02288 0.02375 0.02590 Eigenvalues --- 0.02730 0.02907 0.03128 0.03166 0.03440 Eigenvalues --- 0.04015 0.04052 0.04121 0.04162 0.04455 Eigenvalues --- 0.04521 0.04706 0.04794 0.04837 0.04897 Eigenvalues --- 0.04940 0.05025 0.05067 0.05150 0.05306 Eigenvalues --- 0.05424 0.05501 0.05563 0.05741 0.05857 Eigenvalues --- 0.05929 0.06134 0.06282 0.06476 0.06543 Eigenvalues --- 0.06555 0.06754 0.06820 0.06928 0.07019 Eigenvalues --- 0.07138 0.07216 0.07566 0.07620 0.07753 Eigenvalues --- 0.08427 0.08732 0.08930 0.09190 0.09203 Eigenvalues --- 0.09263 0.09985 0.10094 0.10207 0.10304 Eigenvalues --- 0.10650 0.10822 0.10850 0.11574 0.11693 Eigenvalues --- 0.12413 0.12963 0.13872 0.14518 0.15100 Eigenvalues --- 0.15213 0.15319 0.15793 0.15878 0.15975 Eigenvalues --- 0.15995 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16008 0.16021 0.16030 0.16042 0.16079 Eigenvalues --- 0.16228 0.16841 0.17003 0.17700 0.18012 Eigenvalues --- 0.18146 0.18878 0.19314 0.19613 0.19902 Eigenvalues --- 0.19949 0.20121 0.20776 0.21589 0.22655 Eigenvalues --- 0.23291 0.23630 0.24449 0.24643 0.24962 Eigenvalues --- 0.25022 0.25030 0.25286 0.25718 0.25951 Eigenvalues --- 0.26317 0.26513 0.26650 0.26887 0.26924 Eigenvalues --- 0.27090 0.27709 0.27931 0.28869 0.29482 Eigenvalues --- 0.30353 0.30903 0.31338 0.31400 0.31515 Eigenvalues --- 0.31558 0.31580 0.31609 0.31700 0.31751 Eigenvalues --- 0.31883 0.31913 0.31988 0.32079 0.32610 Eigenvalues --- 0.32867 0.33546 0.33777 0.33972 0.34021 Eigenvalues --- 0.34124 0.34186 0.34204 0.34240 0.34404 Eigenvalues --- 0.34406 0.34784 0.36230 0.39424 0.39854 Eigenvalues --- 0.40068 0.41222 0.41519 0.42487 0.42545 Eigenvalues --- 0.42749 0.43465 0.43728 0.44158 0.44192 Eigenvalues --- 0.44522 0.44657 0.44812 0.45263 0.45582 Eigenvalues --- 0.45741 0.46925 0.47529 0.51889 0.54405 Eigenvalues --- 0.55376 0.56707 0.56832 0.57632 0.57768 Eigenvalues --- 0.57825 0.58044 0.58174 0.95619 0.97900 Eigenvalues --- 0.99443 1.01182 1.27410 2.64809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.29835968D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.91D-05 SmlDif= 1.00D-05 RMS Error= 0.3087864028D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.00867 0.43763 -0.14371 -0.42076 0.11818 Iteration 1 RMS(Cart)= 0.02074585 RMS(Int)= 0.00005728 Iteration 2 RMS(Cart)= 0.00013184 RMS(Int)= 0.00001268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001268 ITry= 1 IFail=0 DXMaxC= 8.50D-02 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53400 -0.00007 0.00016 0.00000 0.00016 2.53416 R2 2.59843 -0.00001 -0.00017 -0.00017 -0.00034 2.59809 R3 2.85291 0.00002 -0.00004 -0.00018 -0.00022 2.85270 R4 2.89491 -0.00002 -0.00011 0.00025 0.00015 2.89506 R5 2.05576 0.00000 0.00007 0.00023 0.00030 2.05606 R6 2.69906 -0.00019 0.00006 -0.00031 -0.00025 2.69881 R7 2.68774 0.00017 -0.00023 0.00042 0.00019 2.68793 R8 2.89584 -0.00001 0.00008 -0.00004 0.00004 2.89588 R9 2.08883 0.00000 0.00007 0.00003 0.00011 2.08894 R10 2.66447 0.00006 -0.00027 -0.00008 -0.00035 2.66412 R11 2.84443 0.00008 -0.00012 0.00020 0.00008 2.84450 R12 2.07171 0.00006 0.00017 0.00017 0.00034 2.07205 R13 2.69067 -0.00007 -0.00033 -0.00046 -0.00079 2.68988 R14 2.05268 -0.00002 0.00009 0.00001 0.00010 2.05278 R15 2.72127 0.00006 0.00011 0.00014 0.00025 2.72153 R16 1.83858 0.00001 -0.00017 -0.00010 -0.00026 1.83832 R17 1.83725 -0.00001 -0.00010 -0.00007 -0.00017 1.83708 R18 2.50498 0.00020 0.00023 0.00042 0.00065 2.50563 R19 2.30783 0.00003 -0.00011 0.00003 -0.00007 2.30776 R20 2.73436 -0.00005 -0.00015 -0.00037 -0.00051 2.73385 R21 2.06591 -0.00001 0.00000 0.00000 0.00000 2.06591 R22 2.06155 -0.00004 0.00000 0.00003 0.00002 2.06158 R23 2.05792 0.00002 0.00005 0.00010 0.00014 2.05806 R24 2.90195 0.00007 0.00000 0.00010 0.00011 2.90205 R25 2.07256 -0.00006 0.00011 0.00006 0.00016 2.07273 R26 2.70579 0.00009 0.00001 0.00013 0.00014 2.70593 R27 2.88411 0.00008 0.00048 -0.00024 0.00024 2.88435 R28 2.89733 -0.00008 0.00012 -0.00015 -0.00003 2.89730 R29 2.07507 -0.00001 0.00026 0.00006 0.00032 2.07539 R30 2.71678 0.00026 -0.00032 0.00057 0.00025 2.71703 R31 2.64699 -0.00011 0.00002 -0.00021 -0.00018 2.64680 R32 2.93534 0.00009 0.00052 0.00065 0.00117 2.93652 R33 2.07422 -0.00003 0.00009 -0.00008 0.00001 2.07424 R34 2.67714 -0.00012 -0.00018 -0.00022 -0.00040 2.67674 R35 2.93752 0.00009 -0.00072 -0.00087 -0.00159 2.93593 R36 2.07489 0.00004 0.00017 0.00029 0.00046 2.07535 R37 2.68403 -0.00026 -0.00013 -0.00069 -0.00082 2.68322 R38 2.06209 -0.00004 0.00022 0.00003 0.00025 2.06234 R39 2.70205 0.00006 0.00045 0.00008 0.00052 2.70258 R40 1.85129 -0.00006 -0.00011 -0.00022 -0.00032 1.85096 R41 1.83293 -0.00002 -0.00010 -0.00010 -0.00020 1.83274 R42 2.55596 0.00015 0.00032 0.00073 0.00104 2.55700 R43 2.28235 -0.00024 -0.00011 -0.00034 -0.00045 2.28190 R44 6.99756 0.00005 0.00887 0.01156 0.02044 7.01800 R45 2.74243 0.00002 0.00007 0.00026 0.00034 2.74278 R46 5.43379 -0.00014 0.00927 0.00952 0.01885 5.45264 R47 2.06119 0.00000 0.00006 -0.00004 0.00002 2.06122 R48 2.06523 0.00000 0.00002 -0.00002 -0.00001 2.06522 R49 2.05970 0.00002 0.00000 0.00011 0.00011 2.05981 R50 7.24555 -0.00004 0.01252 0.01230 0.02478 7.27032 R51 2.93933 -0.00016 0.00006 -0.00029 -0.00023 2.93910 R52 2.07066 -0.00004 0.00009 0.00004 0.00013 2.07079 R53 2.68472 0.00011 0.00005 0.00056 0.00061 2.68533 R54 2.88696 0.00009 -0.00005 0.00003 -0.00001 2.88695 R55 2.90017 -0.00007 0.00016 -0.00032 -0.00016 2.90001 R56 2.06712 0.00002 0.00005 0.00016 0.00021 2.06733 R57 2.68015 0.00001 0.00001 0.00013 0.00014 2.68029 R58 2.67276 -0.00010 -0.00004 -0.00027 -0.00031 2.67246 R59 2.89726 -0.00002 0.00017 -0.00014 0.00002 2.89728 R60 2.06475 0.00002 0.00008 0.00022 0.00029 2.06504 R61 2.67832 0.00004 -0.00019 -0.00004 -0.00022 2.67809 R62 2.89788 -0.00005 0.00024 -0.00040 -0.00016 2.89772 R63 2.08006 0.00004 0.00008 0.00021 0.00029 2.08036 R64 2.68648 0.00009 -0.00025 0.00006 -0.00018 2.68630 R65 2.06551 0.00002 0.00009 0.00013 0.00022 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0.00042 0.00016 3.12505 D134 -1.07401 0.00008 -0.00005 0.00197 0.00192 -1.07210 D135 -3.13406 -0.00005 -0.00037 0.00122 0.00085 -3.13321 D136 1.04885 0.00000 -0.00065 0.00156 0.00090 1.04975 D137 1.07183 0.00003 0.00062 -0.00065 -0.00003 1.07180 D138 -1.00404 0.00000 0.00101 -0.00116 -0.00016 -1.00420 D139 -3.09314 -0.00010 0.00127 -0.00159 -0.00032 -3.09345 D140 -1.52109 -0.00001 -0.00193 -0.00267 -0.00460 -1.52569 D141 1.56756 -0.00007 0.00026 -0.00338 -0.00312 1.56444 D142 0.56686 0.00001 -0.00189 -0.00187 -0.00376 0.56309 D143 -2.62768 -0.00005 0.00031 -0.00259 -0.00228 -2.62996 D144 2.64573 0.00004 -0.00217 -0.00181 -0.00398 2.64175 D145 -0.54881 -0.00002 0.00002 -0.00252 -0.00250 -0.55131 D146 2.93410 -0.00001 -0.00014 -0.00050 -0.00063 2.93346 D147 0.86331 0.00000 -0.00026 -0.00040 -0.00066 0.86266 D148 -1.19554 -0.00003 0.00011 -0.00073 -0.00062 -1.19616 D149 0.90872 -0.00002 0.00004 -0.00026 -0.00022 0.90850 D150 -1.16206 -0.00002 -0.00008 -0.00017 -0.00025 -1.16230 D151 3.06228 -0.00004 0.00028 -0.00049 -0.00021 3.06207 D152 -1.23775 0.00001 0.00017 -0.00018 -0.00001 -1.23777 D153 2.97465 0.00001 0.00005 -0.00009 -0.00004 2.97462 D154 0.91580 -0.00002 0.00041 -0.00041 0.00000 0.91580 D155 -0.97727 0.00001 -0.00068 0.00074 0.00006 -0.97721 D156 -3.07168 -0.00001 -0.00055 0.00073 0.00018 -3.07150 D157 1.10175 -0.00001 -0.00046 0.00069 0.00023 1.10198 D158 -2.85742 -0.00002 0.00139 -0.00028 0.00111 -2.85631 D159 -0.74815 0.00000 0.00160 0.00005 0.00165 -0.74650 D160 1.29282 0.00000 0.00137 -0.00013 0.00124 1.29407 D161 -0.96917 0.00004 0.00071 -0.00078 -0.00007 -0.96923 D162 1.09220 0.00003 0.00079 -0.00148 -0.00069 1.09151 D163 -3.09576 -0.00001 0.00084 -0.00174 -0.00089 -3.09665 D164 1.10494 0.00002 0.00074 -0.00105 -0.00031 1.10464 D165 -3.11688 0.00001 0.00082 -0.00175 -0.00093 -3.11781 D166 -1.02165 -0.00003 0.00087 -0.00200 -0.00113 -1.02278 D167 3.13757 0.00000 0.00058 -0.00106 -0.00048 3.13709 D168 -1.08425 -0.00001 0.00066 -0.00176 -0.00110 -1.08535 D169 1.01098 -0.00005 0.00071 -0.00201 -0.00130 1.00967 D170 -0.73527 0.00002 -0.00110 0.00139 0.00028 -0.73499 D171 1.42049 0.00004 -0.00089 0.00132 0.00044 1.42092 D172 -2.81323 0.00002 -0.00085 0.00128 0.00043 -2.81280 D173 -1.02688 0.00010 -0.00088 0.00174 0.00086 -1.02602 D174 1.01685 0.00001 -0.00067 0.00090 0.00023 1.01708 D175 3.11541 0.00000 -0.00040 0.00046 0.00006 3.11547 D176 -3.10033 0.00008 -0.00100 0.00216 0.00117 -3.09916 D177 -1.05660 -0.00001 -0.00079 0.00133 0.00054 -1.05606 D178 1.04196 -0.00002 -0.00052 0.00089 0.00036 1.04233 D179 1.09473 0.00008 -0.00074 0.00219 0.00145 1.09618 D180 3.13845 0.00000 -0.00053 0.00135 0.00083 3.13928 D181 -1.04617 -0.00002 -0.00026 0.00091 0.00065 -1.04552 D182 -0.74545 -0.00002 0.00058 -0.00124 -0.00065 -0.74611 D183 -2.86887 -0.00003 0.00048 -0.00176 -0.00128 -2.87015 D184 1.34394 -0.00003 0.00071 -0.00148 -0.00077 1.34317 D185 -0.16821 0.00003 0.00125 0.00438 0.00563 -0.16258 D186 3.02431 0.00008 -0.00088 0.00506 0.00418 3.02849 D187 -1.06846 -0.00001 -0.00060 0.00091 0.00031 -1.06815 D188 1.09253 0.00002 -0.00057 0.00103 0.00045 1.09298 D189 -3.12738 0.00002 -0.00071 0.00107 0.00036 -3.12702 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.085039 0.001800 NO RMS Displacement 0.020753 0.001200 NO Predicted change in Energy=-1.718663D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:19:09 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.729400 0.044798 1.679134 2 6 0 -3.281171 -1.470415 -0.082900 3 6 0 -4.490684 -0.868841 -0.805536 4 6 0 -4.556162 0.645517 -0.580196 5 6 0 -4.271068 0.961295 0.863679 6 1 0 -5.386126 -1.324771 -0.344820 7 1 0 -3.791552 1.108756 -1.215062 8 1 0 -4.460046 1.965819 1.231419 9 1 0 -3.224271 -2.549299 -0.211592 10 8 0 -3.411069 -1.243899 1.321174 11 8 0 -2.050673 -0.855250 -0.444336 12 8 0 -4.402878 -1.203779 -2.172144 13 1 0 -5.048613 -0.652638 -2.647120 14 8 0 -5.778029 1.188083 -1.068856 15 1 0 -6.499375 0.888543 -0.490070 16 6 0 -3.259212 0.368893 3.076533 17 8 0 -3.728194 -0.309883 4.114507 18 8 0 -2.417797 1.238838 3.239564 19 6 0 -4.791660 -1.278872 3.962824 20 1 0 -5.601289 -0.870905 3.351908 21 1 0 -4.403048 -2.196388 3.518645 22 1 0 -5.148372 -1.465785 4.974711 23 6 0 -0.385899 -0.176552 -1.957747 24 6 0 0.918538 -0.998155 -0.069828 25 6 0 0.940307 -2.281218 -0.908836 26 6 0 -0.506547 -2.600575 -1.377182 27 6 0 -1.352707 -1.319550 -1.615386 28 1 0 0.232963 -0.491297 -2.806865 29 1 0 1.280292 -3.093866 -0.253989 30 1 0 -0.403322 -3.103133 -2.348203 31 1 0 -2.062795 -1.467202 -2.430863 32 1 0 0.236852 -1.175765 0.772731 33 8 0 0.448060 0.125466 -0.833613 34 8 0 2.116649 -0.620241 0.549419 35 8 0 1.766606 -2.168298 -2.053764 36 1 0 2.673600 -2.409827 -1.773725 37 8 0 -1.196622 -3.413269 -0.439402 38 1 0 -0.847128 -4.315758 -0.502354 39 6 0 -1.152094 1.060619 -2.418238 40 8 0 -1.018474 2.139850 -1.613070 41 8 0 -1.814452 1.051930 -3.427855 42 6 0 -1.653495 3.347916 -2.106966 43 1 0 -1.371319 3.523410 -3.145865 44 1 0 -2.740493 3.257237 -2.039329 45 1 0 -1.289569 4.151650 -1.466902 46 6 0 3.716674 1.186580 0.318191 47 6 0 5.139457 0.160209 1.932868 48 6 0 4.820793 -1.235722 1.380695 49 6 0 4.400749 -1.144234 -0.090977 50 6 0 3.221098 -0.176496 -0.243418 51 1 0 4.591126 1.493533 -0.266552 52 1 0 3.987957 -1.654876 1.950646 53 1 0 5.241658 -0.745700 -0.679173 54 1 0 2.927051 -0.080498 -1.291880 55 1 0 5.234681 0.139503 3.022505 56 8 0 4.079094 1.069605 1.687225 57 8 0 6.350662 0.557015 1.320090 58 1 0 6.726404 1.301049 1.817364 59 8 0 5.907203 -2.134591 1.522689 60 1 0 6.711423 -1.637486 1.287146 61 8 0 4.050752 -2.433758 -0.576128 62 1 0 4.722951 -3.050019 -0.232105 63 6 0 2.620424 2.247343 0.235058 64 8 0 2.498169 2.966299 -0.892255 65 8 0 1.821869 2.429393 1.130226 66 6 0 3.462986 2.931726 -1.961021 67 1 0 4.443385 3.273729 -1.617261 68 1 0 3.539359 1.934855 -2.404151 69 1 0 3.081694 3.627545 -2.708135 70 19 0 -0.664404 1.672567 1.212151 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1367906 0.0584952 0.0572716 Leave Link 202 at Thu Oct 23 03:19:09 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.6975602577 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= 70 NActive= 70 NUniq= 70 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 03:19:09 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= 668 RedAO= T EigKep= 1.02D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 651 651 651 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 03:19:11 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:19:11 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= -0.000289 0.000888 -0.001186 Rot= 1.000000 -0.000228 -0.000059 -0.000104 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= -2771.82256506062 Leave Link 401 at Thu Oct 23 03:19:23 2014, MaxMem= 1048576000 cpu: 95.8 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00504000323 DIIS: error= 4.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00504000323 IErMin= 1 ErrMin= 4.54D-04 ErrMax= 4.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-04 BMatP= 6.56D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.925 Goal= None Shift= 0.000 RMSDP=6.34D-05 MaxDP=2.18D-03 OVMax= 3.12D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.34D-05 CP: 1.00D+00 E= -2772.00619965164 Delta-E= -0.001159648407 Rises=F Damp=F DIIS: error= 5.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00619965164 IErMin= 2 ErrMin= 5.60D-05 ErrMax= 5.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 6.56D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-01 0.106D+01 Coeff: -0.586D-01 0.106D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=8.76D-04 DE=-1.16D-03 OVMax= 1.62D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 1.07D+00 E= -2772.00619864121 Delta-E= 0.000001010427 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00619965164 IErMin= 2 ErrMin= 5.60D-05 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 1.13D-05 IDIUse=3 WtCom= 4.80D-01 WtEn= 5.20D-01 Coeff-Com: -0.469D-01 0.647D+00 0.400D+00 Coeff-En: 0.000D+00 0.522D+00 0.478D+00 Coeff: -0.225D-01 0.582D+00 0.440D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.79D-06 MaxDP=8.29D-04 DE= 1.01D-06 OVMax= 1.68D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 1.00D+00 1.08D+00 4.04D-01 E= -2772.00621339401 Delta-E= -0.000014752797 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00621339401 IErMin= 4 ErrMin= 3.70D-05 ErrMax= 3.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 1.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-01 0.175D+00 0.259D+00 0.581D+00 Coeff: -0.149D-01 0.175D+00 0.259D+00 0.581D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=2.55D-04 DE=-1.48D-05 OVMax= 6.13D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.33D-06 CP: 1.00D+00 1.09D+00 5.14D-01 6.72D-01 E= -2772.00621481500 Delta-E= -0.000001420991 Rises=F Damp=F DIIS: error= 9.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00621481500 IErMin= 5 ErrMin= 9.40D-06 ErrMax= 9.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 1.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-02 0.437D-01 0.122D+00 0.366D+00 0.473D+00 Coeff: -0.447D-02 0.437D-01 0.122D+00 0.366D+00 0.473D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.09D-07 MaxDP=7.49D-05 DE=-1.42D-06 OVMax= 1.73D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.60D-07 CP: 1.00D+00 1.09D+00 5.16D-01 7.52D-01 5.97D-01 E= -2772.00621497759 Delta-E= -0.000000162589 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00621497759 IErMin= 6 ErrMin= 1.66D-06 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-09 BMatP= 1.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-03-0.226D-03 0.295D-01 0.108D+00 0.227D+00 0.637D+00 Coeff: -0.412D-03-0.226D-03 0.295D-01 0.108D+00 0.227D+00 0.637D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=1.36D-05 DE=-1.63D-07 OVMax= 2.26D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.09D+00 5.20D-01 7.59D-01 6.39D-01 CP: 7.69D-01 E= -2772.00621498423 Delta-E= -0.000000006643 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00621498423 IErMin= 7 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 8.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-03-0.548D-02 0.292D-02 0.194D-01 0.776D-01 0.369D+00 Coeff-Com: 0.536D+00 Coeff: 0.281D-03-0.548D-02 0.292D-02 0.194D-01 0.776D-01 0.369D+00 Coeff: 0.536D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.73D-08 MaxDP=5.09D-06 DE=-6.64D-09 OVMax= 8.66D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.69D-08 CP: 1.00D+00 1.09D+00 5.21D-01 7.60D-01 6.51D-01 CP: 8.06D-01 6.44D-01 E= -2772.00621498525 Delta-E= -0.000000001020 Rises=F Damp=F DIIS: error= 4.62D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00621498525 IErMin= 8 ErrMin= 4.62D-07 ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-10 BMatP= 1.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-03-0.336D-02-0.933D-03 0.183D-02 0.263D-01 0.164D+00 Coeff-Com: 0.332D+00 0.480D+00 Coeff: 0.211D-03-0.336D-02-0.933D-03 0.183D-02 0.263D-01 0.164D+00 Coeff: 0.332D+00 0.480D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=2.80D-06 DE=-1.02D-09 OVMax= 4.33D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 1.00D+00 1.09D+00 5.21D-01 7.61D-01 6.52D-01 CP: 8.24D-01 7.09D-01 7.17D-01 E= -2772.00621498550 Delta-E= -0.000000000253 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00621498550 IErMin= 9 ErrMin= 1.60D-07 ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-11 BMatP= 2.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.682D-04-0.876D-03-0.117D-02-0.308D-02-0.502D-03 0.199D-01 Coeff-Com: 0.889D-01 0.298D+00 0.599D+00 Coeff: 0.682D-04-0.876D-03-0.117D-02-0.308D-02-0.502D-03 0.199D-01 Coeff: 0.889D-01 0.298D+00 0.599D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=9.46D-09 MaxDP=7.49D-07 DE=-2.53D-10 OVMax= 1.32D-06 SCF Done: E(RB3LYP) = -2772.00621499 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0072 KE= 2.752228790234D+03 PE=-1.847019459928D+04 EE= 6.951262033800D+03 Leave Link 502 at Thu Oct 23 03:21:58 2014, MaxMem= 1048576000 cpu: 1237.3 (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 03:21:59 2014, MaxMem= 1048576000 cpu: 3.6 (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 03:21:59 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 03:22:54 2014, MaxMem= 1048576000 cpu: 436.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.38959445D-01 3.32901078D-01 2.56970163D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137038 0.000140897 -0.000051412 2 6 -0.000104841 0.000042155 0.000126468 3 6 0.000078085 0.000047943 0.000169075 4 6 0.000134482 -0.000018464 -0.000093086 5 6 -0.000025626 -0.000014154 0.000119407 6 1 0.000058858 0.000009821 0.000017582 7 1 -0.000000273 -0.000031219 0.000017388 8 1 0.000020372 -0.000033701 -0.000040994 9 1 -0.000013250 0.000175801 0.000014020 10 8 -0.000088808 0.000052485 -0.000031174 11 8 0.000144980 -0.000220840 -0.000074889 12 8 0.000043329 -0.000086898 -0.000121584 13 1 -0.000064651 0.000081979 -0.000014047 14 8 -0.000037998 -0.000031949 -0.000061537 15 1 -0.000056458 -0.000002186 0.000043496 16 6 -0.000165040 -0.000098794 0.000130970 17 8 0.000063680 0.000028157 -0.000191118 18 8 0.000174950 -0.000029203 0.000025750 19 6 0.000002237 0.000049822 0.000044711 20 1 0.000026351 -0.000022623 -0.000020028 21 1 0.000018741 -0.000011677 0.000003287 22 1 -0.000019747 -0.000011301 -0.000019416 23 6 0.000207282 0.000048032 -0.000263566 24 6 0.000160062 -0.000283519 0.000258477 25 6 -0.000241810 0.000010499 0.000000926 26 6 0.000158827 -0.000248547 -0.000094527 27 6 -0.000195414 0.000322451 0.000076716 28 1 -0.000083460 0.000033943 0.000028296 29 1 -0.000015580 0.000014576 -0.000026322 30 1 0.000012422 -0.000023630 0.000100285 31 1 0.000085464 0.000048358 -0.000002013 32 1 0.000018877 0.000071912 -0.000121976 33 8 -0.000369332 0.000065763 0.000016239 34 8 0.000114638 -0.000029460 -0.000003308 35 8 -0.000003080 0.000097481 -0.000091654 36 1 0.000050739 -0.000248517 0.000033977 37 8 0.000100833 -0.000010961 -0.000083196 38 1 0.000101141 -0.000062451 0.000054683 39 6 -0.000297089 0.000253417 0.000242342 40 8 -0.000007124 -0.000126944 0.000034718 41 8 0.000223987 -0.000139036 -0.000106130 42 6 -0.000221395 -0.000035929 0.000165484 43 1 0.000111510 -0.000096026 0.000025693 44 1 -0.000004726 0.000110916 -0.000183144 45 1 0.000021065 -0.000135394 0.000146500 46 6 0.000154507 -0.000096168 -0.000061316 47 6 -0.000046299 0.000000410 0.000000633 48 6 -0.000127622 0.000064711 0.000037423 49 6 0.000020208 0.000225982 0.000022425 50 6 -0.000104241 0.000100169 -0.000007132 51 1 -0.000063749 -0.000010361 0.000057669 52 1 0.000040480 0.000035242 -0.000047927 53 1 -0.000015721 -0.000006360 0.000059197 54 1 0.000048843 0.000065751 0.000104061 55 1 0.000010080 -0.000014558 -0.000047543 56 8 0.000034828 0.000027129 0.000004991 57 8 -0.000025883 -0.000141431 0.000015130 58 1 0.000022995 0.000076135 0.000011163 59 8 0.000037689 -0.000142314 -0.000054983 60 1 0.000054949 0.000070732 0.000018530 61 8 -0.000213649 -0.000028319 -0.000091527 62 1 0.000111256 -0.000078229 0.000020219 63 6 -0.000197976 0.000257615 0.000093529 64 8 0.000041948 -0.000091170 0.000100136 65 8 0.000206578 -0.000046088 -0.000159455 66 6 -0.000046798 -0.000047085 -0.000013452 67 1 0.000007189 0.000020049 -0.000021643 68 1 0.000007739 0.000003835 0.000017729 69 1 0.000022087 0.000011886 0.000017174 70 19 0.000040388 0.000089451 -0.000276401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369332 RMS 0.000108472 Leave Link 716 at Thu Oct 23 03:22:54 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. Internal Forces: Max 0.000760077 RMS 0.000099806 Search for a local minimum. Step number 26 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .99806D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 DE= -1.03D-05 DEPred=-1.72D-05 R= 5.99D-01 TightC=F SS= 1.41D+00 RLast= 7.58D-02 DXNew= 9.6527D-01 2.2749D-01 Trust test= 5.99D-01 RLast= 7.58D-02 DXMaxT set to 5.74D-01 ITU= 1 1 1 0 1 1 1 -1 1 0 0 1 0 1 1 1 0 -1 0 0 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00142 0.00277 0.00444 0.00477 0.00515 Eigenvalues --- 0.00560 0.00659 0.00748 0.00876 0.01023 Eigenvalues --- 0.01160 0.01188 0.01274 0.01329 0.01471 Eigenvalues --- 0.01533 0.01551 0.01589 0.01602 0.01620 Eigenvalues --- 0.01629 0.01657 0.01698 0.01779 0.01928 Eigenvalues --- 0.02001 0.02098 0.02274 0.02379 0.02588 Eigenvalues --- 0.02743 0.02859 0.03156 0.03233 0.03452 Eigenvalues --- 0.03977 0.04041 0.04104 0.04153 0.04489 Eigenvalues --- 0.04633 0.04718 0.04834 0.04843 0.04896 Eigenvalues --- 0.04939 0.05026 0.05097 0.05159 0.05313 Eigenvalues --- 0.05428 0.05494 0.05586 0.05734 0.05847 Eigenvalues --- 0.05951 0.06131 0.06268 0.06484 0.06554 Eigenvalues --- 0.06693 0.06757 0.06829 0.06922 0.07078 Eigenvalues --- 0.07156 0.07245 0.07583 0.07624 0.07762 Eigenvalues --- 0.08417 0.08736 0.09063 0.09180 0.09228 Eigenvalues --- 0.09303 0.10014 0.10096 0.10228 0.10324 Eigenvalues --- 0.10617 0.10822 0.10843 0.11562 0.11651 Eigenvalues --- 0.12373 0.12953 0.14145 0.14346 0.15112 Eigenvalues --- 0.15175 0.15347 0.15798 0.15876 0.15974 Eigenvalues --- 0.15995 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16009 0.16026 0.16035 0.16078 0.16087 Eigenvalues --- 0.16225 0.16844 0.17143 0.17913 0.18041 Eigenvalues --- 0.18209 0.19247 0.19346 0.19739 0.19921 Eigenvalues --- 0.19979 0.20172 0.21066 0.21701 0.22622 Eigenvalues --- 0.23300 0.23670 0.24438 0.24732 0.24966 Eigenvalues --- 0.25021 0.25038 0.25272 0.25766 0.25957 Eigenvalues --- 0.26421 0.26529 0.26721 0.26920 0.26930 Eigenvalues --- 0.27130 0.27754 0.28594 0.29371 0.29528 Eigenvalues --- 0.30842 0.31090 0.31342 0.31492 0.31517 Eigenvalues --- 0.31560 0.31578 0.31633 0.31687 0.31781 Eigenvalues --- 0.31871 0.31949 0.31990 0.32079 0.32655 Eigenvalues --- 0.32933 0.33549 0.33837 0.33970 0.34031 Eigenvalues --- 0.34132 0.34184 0.34204 0.34306 0.34404 Eigenvalues --- 0.34415 0.36207 0.36554 0.39444 0.39612 Eigenvalues --- 0.40093 0.41231 0.41751 0.42514 0.42605 Eigenvalues --- 0.42757 0.43460 0.43750 0.44156 0.44192 Eigenvalues --- 0.44661 0.44756 0.44820 0.45260 0.45577 Eigenvalues --- 0.45787 0.47177 0.47593 0.51951 0.54349 Eigenvalues --- 0.55922 0.56730 0.57208 0.57641 0.57806 Eigenvalues --- 0.57859 0.58049 0.58178 0.95644 0.98063 Eigenvalues --- 0.99870 1.01133 1.27078 2.64834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-6.20903350D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.64D-05 SmlDif= 1.00D-05 RMS Error= 0.2056278560D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.82898 0.35717 -0.30018 0.03358 0.08044 Iteration 1 RMS(Cart)= 0.01007135 RMS(Int)= 0.00001672 Iteration 2 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 ITry= 1 IFail=0 DXMaxC= 5.55D-02 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53416 -0.00007 -0.00011 -0.00002 -0.00013 2.53403 R2 2.59809 -0.00002 0.00005 0.00008 0.00013 2.59822 R3 2.85270 0.00000 -0.00002 0.00021 0.00019 2.85289 R4 2.89506 -0.00011 0.00013 -0.00040 -0.00027 2.89478 R5 2.05606 -0.00018 -0.00004 -0.00008 -0.00012 2.05594 R6 2.69881 -0.00007 0.00001 -0.00017 -0.00017 2.69864 R7 2.68793 -0.00001 0.00018 0.00008 0.00026 2.68819 R8 2.89588 -0.00007 -0.00004 -0.00025 -0.00029 2.89559 R9 2.08894 -0.00004 -0.00002 0.00002 0.00000 2.08894 R10 2.66412 0.00013 0.00005 0.00002 0.00007 2.66419 R11 2.84450 0.00006 0.00004 0.00011 0.00015 2.84466 R12 2.07205 -0.00002 -0.00005 0.00010 0.00005 2.07210 R13 2.68988 0.00007 0.00007 -0.00011 -0.00004 2.68984 R14 2.05278 -0.00005 -0.00004 0.00000 -0.00003 2.05275 R15 2.72153 -0.00001 0.00007 0.00026 0.00033 2.72185 R16 1.83832 0.00010 0.00006 0.00001 0.00007 1.83839 R17 1.83708 0.00007 0.00005 -0.00001 0.00003 1.83711 R18 2.50563 -0.00019 -0.00010 0.00007 -0.00003 2.50560 R19 2.30776 0.00010 0.00002 -0.00005 -0.00003 2.30774 R20 2.73385 -0.00003 0.00003 -0.00016 -0.00013 2.73372 R21 2.06591 -0.00002 0.00001 -0.00006 -0.00005 2.06586 R22 2.06158 0.00001 0.00002 0.00000 0.00002 2.06160 R23 2.05806 -0.00001 -0.00001 0.00003 0.00002 2.05808 R24 2.90205 -0.00015 -0.00009 0.00022 0.00014 2.90219 R25 2.07273 -0.00008 -0.00004 -0.00008 -0.00012 2.07261 R26 2.70593 0.00003 0.00004 0.00003 0.00008 2.70600 R27 2.88435 -0.00001 -0.00016 0.00006 -0.00010 2.88425 R28 2.89730 0.00018 -0.00006 0.00003 -0.00003 2.89727 R29 2.07539 -0.00012 -0.00005 -0.00010 -0.00015 2.07523 R30 2.71703 0.00028 0.00016 0.00061 0.00076 2.71779 R31 2.64680 0.00017 0.00004 -0.00006 -0.00002 2.64678 R32 2.93652 -0.00017 -0.00011 -0.00002 -0.00013 2.93638 R33 2.07424 -0.00003 -0.00004 0.00000 -0.00004 2.07419 R34 2.67674 0.00006 0.00006 -0.00006 0.00000 2.67674 R35 2.93593 0.00034 0.00010 0.00007 0.00017 2.93610 R36 2.07535 -0.00008 -0.00002 0.00007 0.00005 2.07540 R37 2.68322 -0.00007 -0.00003 -0.00048 -0.00051 2.68271 R38 2.06234 -0.00006 -0.00010 0.00005 -0.00005 2.06229 R39 2.70258 0.00003 -0.00007 0.00020 0.00012 2.70270 R40 1.85096 0.00012 0.00004 -0.00007 -0.00003 1.85093 R41 1.83274 0.00009 0.00004 -0.00001 0.00003 1.83277 R42 2.55700 -0.00017 -0.00005 0.00000 -0.00004 2.55695 R43 2.28190 -0.00003 0.00000 -0.00018 -0.00018 2.28172 R44 7.01800 -0.00007 -0.00200 0.00256 0.00055 7.01854 R45 2.74278 -0.00004 0.00004 -0.00009 -0.00006 2.74272 R46 5.45264 -0.00010 -0.00231 -0.00182 -0.00412 5.44851 R47 2.06122 -0.00001 -0.00003 0.00000 -0.00003 2.06119 R48 2.06522 -0.00002 -0.00001 0.00000 0.00000 2.06522 R49 2.05981 -0.00001 0.00001 0.00003 0.00004 2.05985 R50 7.27032 -0.00013 -0.00323 -0.00240 -0.00562 7.26470 R51 2.93910 0.00008 0.00015 0.00005 0.00020 2.93930 R52 2.07079 -0.00008 -0.00005 -0.00012 -0.00017 2.07062 R53 2.68533 0.00003 0.00007 0.00025 0.00032 2.68565 R54 2.88695 0.00004 -0.00001 0.00022 0.00020 2.88715 R55 2.90001 -0.00008 -0.00013 -0.00013 -0.00027 2.89975 R56 2.06733 -0.00005 -0.00002 0.00002 0.00000 2.06733 R57 2.68029 -0.00001 -0.00001 -0.00004 -0.00006 2.68023 R58 2.67246 -0.00003 0.00003 -0.00013 -0.00010 2.67235 R59 2.89728 -0.00009 -0.00007 0.00001 -0.00005 2.89723 R60 2.06504 -0.00007 -0.00002 0.00001 -0.00001 2.06503 R61 2.67809 0.00011 0.00005 0.00008 0.00013 2.67822 R62 2.89772 -0.00014 -0.00019 -0.00007 -0.00026 2.89745 R63 2.08036 -0.00005 -0.00002 0.00006 0.00004 2.08040 R64 2.68630 0.00015 0.00006 0.00006 0.00011 2.68641 R65 2.06573 -0.00011 -0.00008 0.00003 -0.00006 2.06568 R66 1.83416 0.00007 0.00004 -0.00001 0.00004 1.83419 R67 1.84126 0.00008 0.00004 -0.00002 0.00003 1.84129 R68 1.84186 0.00013 0.00006 0.00007 0.00013 1.84199 R69 2.53722 -0.00014 0.00004 -0.00012 -0.00008 2.53714 R70 2.29285 -0.00026 0.00003 -0.00009 -0.00006 2.29279 R71 2.72168 0.00000 0.00005 0.00006 0.00011 2.72179 R72 2.06691 0.00000 -0.00001 -0.00004 -0.00005 2.06686 R73 2.06659 -0.00001 0.00000 0.00002 0.00001 2.06661 R74 2.05948 -0.00001 0.00000 -0.00002 -0.00002 2.05946 A1 2.18439 0.00001 0.00006 -0.00004 0.00002 2.18441 A2 2.14359 0.00023 0.00033 0.00035 0.00068 2.14427 A3 1.94995 -0.00025 -0.00027 -0.00053 -0.00080 1.94915 A4 1.95505 0.00001 -0.00008 -0.00008 -0.00016 1.95490 A5 1.90673 -0.00003 -0.00021 0.00004 -0.00017 1.90656 A6 1.97502 -0.00009 0.00058 -0.00094 -0.00036 1.97466 A7 1.85284 0.00003 -0.00007 0.00047 0.00040 1.85324 A8 1.93217 0.00006 -0.00025 0.00021 -0.00003 1.93214 A9 1.83373 0.00003 0.00000 0.00041 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3.12572 D134 -1.07210 -0.00007 0.00023 0.00065 0.00088 -1.07122 D135 -3.13321 0.00000 0.00039 0.00007 0.00046 -3.13275 D136 1.04975 0.00005 0.00048 0.00029 0.00077 1.05052 D137 1.07180 -0.00006 -0.00020 -0.00008 -0.00028 1.07152 D138 -1.00420 0.00000 -0.00024 -0.00007 -0.00031 -1.00451 D139 -3.09345 0.00009 -0.00026 -0.00004 -0.00030 -3.09375 D140 -1.52569 0.00005 0.00067 0.00147 0.00214 -1.52355 D141 1.56444 0.00004 -0.00040 0.00107 0.00068 1.56512 D142 0.56309 0.00005 0.00066 0.00165 0.00232 0.56541 D143 -2.62996 0.00004 -0.00040 0.00125 0.00085 -2.62911 D144 2.64175 0.00000 0.00065 0.00137 0.00202 2.64377 D145 -0.55131 0.00000 -0.00041 0.00097 0.00056 -0.55075 D146 2.93346 0.00001 0.00015 -0.00049 -0.00034 2.93312 D147 0.86266 0.00002 0.00025 -0.00069 -0.00045 0.86221 D148 -1.19616 -0.00001 0.00009 -0.00095 -0.00087 -1.19702 D149 0.90850 -0.00003 0.00021 -0.00055 -0.00034 0.90816 D150 -1.16230 -0.00001 0.00031 -0.00076 -0.00045 -1.16275 D151 3.06207 -0.00005 0.00015 -0.00102 -0.00087 3.06120 D152 -1.23777 -0.00002 0.00008 -0.00043 -0.00035 -1.23812 D153 2.97462 -0.00001 0.00018 -0.00064 -0.00046 2.97415 D154 0.91580 -0.00004 0.00002 -0.00090 -0.00088 0.91492 D155 -0.97721 0.00005 -0.00004 0.00048 0.00044 -0.97676 D156 -3.07150 0.00001 0.00001 0.00030 0.00031 -3.07119 D157 1.10198 -0.00002 -0.00003 0.00038 0.00035 1.10233 D158 -2.85631 -0.00001 -0.00058 -0.00027 -0.00085 -2.85716 D159 -0.74650 -0.00004 -0.00062 -0.00010 -0.00072 -0.74722 D160 1.29407 -0.00001 -0.00054 -0.00021 -0.00076 1.29331 D161 -0.96923 -0.00008 -0.00022 0.00006 -0.00016 -0.96939 D162 1.09151 -0.00003 -0.00028 0.00004 -0.00024 1.09127 D163 -3.09665 0.00000 -0.00018 -0.00043 -0.00061 -3.09726 D164 1.10464 -0.00006 -0.00030 0.00023 -0.00007 1.10456 D165 -3.11781 -0.00001 -0.00036 0.00021 -0.00015 -3.11796 D166 -1.02278 0.00002 -0.00026 -0.00026 -0.00052 -1.02331 D167 3.13709 -0.00005 -0.00027 0.00023 -0.00004 3.13705 D168 -1.08535 0.00001 -0.00033 0.00021 -0.00012 -1.08547 D169 1.00967 0.00003 -0.00023 -0.00026 -0.00049 1.00918 D170 -0.73499 0.00006 0.00070 0.00169 0.00238 -0.73260 D171 1.42092 0.00001 0.00070 0.00151 0.00221 1.42313 D172 -2.81280 0.00001 0.00063 0.00149 0.00212 -2.81069 D173 -1.02602 -0.00008 -0.00010 -0.00006 -0.00016 -1.02618 D174 1.01708 0.00008 -0.00010 0.00004 -0.00006 1.01702 D175 3.11547 0.00003 -0.00011 -0.00043 -0.00054 3.11493 D176 -3.09916 -0.00009 -0.00013 0.00000 -0.00012 -3.09928 D177 -1.05606 0.00007 -0.00012 0.00010 -0.00002 -1.05608 D178 1.04233 0.00002 -0.00013 -0.00037 -0.00050 1.04182 D179 1.09618 -0.00007 -0.00022 -0.00014 -0.00035 1.09583 D180 3.13928 0.00008 -0.00021 -0.00004 -0.00025 3.13903 D181 -1.04552 0.00003 -0.00023 -0.00051 -0.00074 -1.04625 D182 -0.74611 0.00000 -0.00022 -0.00065 -0.00087 -0.74697 D183 -2.87015 -0.00004 -0.00022 -0.00106 -0.00128 -2.87143 D184 1.34317 -0.00002 -0.00017 -0.00119 -0.00136 1.34181 D185 -0.16258 0.00002 0.00040 0.00202 0.00242 -0.16017 D186 3.02849 0.00003 0.00143 0.00239 0.00382 3.03231 D187 -1.06815 -0.00002 0.00069 -0.00019 0.00050 -1.06765 D188 1.09298 -0.00001 0.00065 -0.00005 0.00059 1.09357 D189 -3.12702 0.00001 0.00069 -0.00001 0.00068 -3.12634 Item Value Threshold Converged? Maximum Force 0.000760 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.055460 0.001800 NO RMS Displacement 0.010073 0.001200 NO Predicted change in Energy=-8.291822D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:22:54 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.733207 0.050351 1.675111 2 6 0 -3.279191 -1.471786 -0.079720 3 6 0 -4.487519 -0.874142 -0.807278 4 6 0 -4.554050 0.641025 -0.588828 5 6 0 -4.273537 0.963056 0.854646 6 1 0 -5.383512 -1.328480 -0.346059 7 1 0 -3.787400 1.101830 -1.223050 8 1 0 -4.464370 1.968985 1.217504 9 1 0 -3.221259 -2.551053 -0.204119 10 8 0 -3.412335 -1.239401 1.323000 11 8 0 -2.048483 -0.857048 -0.441720 12 8 0 -4.397299 -1.214983 -2.172305 13 1 0 -5.042006 -0.665444 -2.650595 14 8 0 -5.774604 1.180790 -1.083778 15 1 0 -6.497600 0.884165 -0.505520 16 6 0 -3.265789 0.379680 3.072324 17 8 0 -3.741100 -0.291225 4.112513 18 8 0 -2.421331 1.247007 3.233463 19 6 0 -4.805632 -1.259218 3.962601 20 1 0 -5.610352 -0.855368 3.342578 21 1 0 -4.415876 -2.181462 3.529321 22 1 0 -5.169470 -1.436436 4.973703 23 6 0 -0.384815 -0.176895 -1.954837 24 6 0 0.922298 -1.000004 -0.069081 25 6 0 0.943940 -2.281410 -0.910594 26 6 0 -0.503528 -2.601893 -1.376034 27 6 0 -1.350527 -1.321099 -1.613087 28 1 0 0.233877 -0.489691 -2.804717 29 1 0 1.286623 -3.094738 -0.258042 30 1 0 -0.401550 -3.104716 -2.347081 31 1 0 -2.060745 -1.468465 -2.428469 32 1 0 0.241750 -1.179677 0.773855 33 8 0 0.448874 0.124623 -0.830317 34 8 0 2.120660 -0.621624 0.549370 35 8 0 1.767404 -2.165436 -2.057260 36 1 0 2.674494 -2.410376 -1.780569 37 8 0 -1.191049 -3.414618 -0.436814 38 1 0 -0.838642 -4.316139 -0.497636 39 6 0 -1.153350 1.059642 -2.412946 40 8 0 -1.025277 2.136238 -1.603401 41 8 0 -1.814825 1.051767 -3.423035 42 6 0 -1.667285 3.342797 -2.091821 43 1 0 -1.386545 3.524749 -3.129983 44 1 0 -2.753711 3.245695 -2.023939 45 1 0 -1.307748 4.145491 -1.447947 46 6 0 3.720762 1.185814 0.321722 47 6 0 5.147403 0.153680 1.929757 48 6 0 4.827492 -1.240040 1.373129 49 6 0 4.403978 -1.143150 -0.097174 50 6 0 3.223885 -0.175277 -0.243830 51 1 0 4.593806 1.494969 -0.263792 52 1 0 3.996082 -1.661410 1.943518 53 1 0 5.243491 -0.742167 -0.685739 54 1 0 2.928005 -0.075276 -1.291371 55 1 0 5.244884 0.129116 3.019114 56 8 0 4.086610 1.063991 1.689599 57 8 0 6.357363 0.552508 1.315957 58 1 0 6.733911 1.295176 1.814701 59 8 0 5.914414 -2.139426 1.508470 60 1 0 6.718093 -1.640599 1.274671 61 8 0 4.053824 -2.431418 -0.585710 62 1 0 4.728047 -3.047841 -0.245765 63 6 0 2.624099 2.246812 0.245319 64 8 0 2.497115 2.968410 -0.879727 65 8 0 1.828223 2.425809 1.143440 66 6 0 3.455960 2.934435 -1.953951 67 1 0 4.439132 3.273303 -1.615125 68 1 0 3.527269 1.938406 -2.399825 69 1 0 3.072121 3.633175 -2.697010 70 19 0 -0.658886 1.666691 1.217645 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1370003 0.0584101 0.0572526 Leave Link 202 at Thu Oct 23 03:22:54 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.7644692552 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= 70 NActive= 70 NUniq= 70 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 03:22:54 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= 668 RedAO= T EigKep= 1.02D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 647 649 649 650 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 03:22:55 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:22:56 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.001737 -0.000694 0.000651 Rot= 1.000000 -0.000050 0.000041 0.000066 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= -2771.82256317746 Leave Link 401 at Thu Oct 23 03:23:08 2014, MaxMem= 1048576000 cpu: 96.5 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00595198927 DIIS: error= 2.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00595198927 IErMin= 1 ErrMin= 2.55D-04 ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 1.48D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.925 Goal= None Shift= 0.000 RMSDP=2.94D-05 MaxDP=1.50D-03 OVMax= 2.13D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.94D-05 CP: 1.00D+00 E= -2772.00622213749 Delta-E= -0.000270148224 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00622213749 IErMin= 2 ErrMin= 2.81D-05 ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-06 BMatP= 1.48D-04 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= 0.209 Goal= None Shift= 0.000 RMSDP=5.17D-06 MaxDP=3.33D-04 DE=-2.70D-04 OVMax= 6.02D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.63D-06 CP: 1.00D+00 1.08D+00 E= -2772.00622293092 Delta-E= -0.000000793432 Rises=F Damp=F DIIS: error= 3.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00622293092 IErMin= 2 ErrMin= 2.81D-05 ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-06 BMatP= 2.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-01 0.633D+00 0.414D+00 Coeff: -0.472D-01 0.633D+00 0.414D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=2.87D-04 DE=-7.93D-07 OVMax= 4.76D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.60D-06 CP: 1.00D+00 1.09D+00 5.09D-01 E= -2772.00622549787 Delta-E= -0.000002566945 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00622549787 IErMin= 4 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-07 BMatP= 2.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-01 0.205D+00 0.232D+00 0.580D+00 Coeff: -0.167D-01 0.205D+00 0.232D+00 0.580D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=8.19D-07 MaxDP=1.13D-04 DE=-2.57D-06 OVMax= 1.92D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.42D-07 CP: 1.00D+00 1.09D+00 5.56D-01 7.17D-01 E= -2772.00622564779 Delta-E= -0.000000149923 Rises=F Damp=F DIIS: error= 5.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00622564779 IErMin= 5 ErrMin= 5.30D-06 ErrMax= 5.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-08 BMatP= 2.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-02 0.634D-01 0.106D+00 0.384D+00 0.452D+00 Coeff: -0.566D-02 0.634D-01 0.106D+00 0.384D+00 0.452D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=3.65D-05 DE=-1.50D-07 OVMax= 5.79D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.09D+00 5.68D-01 7.82D-01 6.01D-01 E= -2772.00622569190 Delta-E= -0.000000044109 Rises=F Damp=F DIIS: error= 7.70D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00622569190 IErMin= 6 ErrMin= 7.70D-07 ErrMax= 7.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 5.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-03-0.605D-03 0.165D-01 0.976D-01 0.207D+00 0.680D+00 Coeff: -0.240D-03-0.605D-03 0.165D-01 0.976D-01 0.207D+00 0.680D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=9.32D-08 MaxDP=6.23D-06 DE=-4.41D-08 OVMax= 1.15D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.61D-08 CP: 1.00D+00 1.09D+00 5.73D-01 7.97D-01 6.48D-01 CP: 7.46D-01 E= -2772.00622569341 Delta-E= -0.000000001512 Rises=F Damp=F DIIS: error= 3.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00622569341 IErMin= 7 ErrMin= 3.53D-07 ErrMax= 3.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-10 BMatP= 2.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-03-0.649D-02-0.688D-03 0.190D-01 0.735D-01 0.384D+00 Coeff-Com: 0.530D+00 Coeff: 0.391D-03-0.649D-02-0.688D-03 0.190D-01 0.735D-01 0.384D+00 Coeff: 0.530D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.75D-08 MaxDP=3.11D-06 DE=-1.51D-09 OVMax= 7.21D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.47D-08 CP: 1.00D+00 1.09D+00 5.73D-01 8.00D-01 6.59D-01 CP: 8.15D-01 6.47D-01 E= -2772.00622569369 Delta-E= -0.000000000282 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00622569369 IErMin= 8 ErrMin= 1.50D-07 ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-11 BMatP= 4.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-03-0.357D-02-0.214D-02 0.828D-04 0.189D-01 0.143D+00 Coeff-Com: 0.300D+00 0.543D+00 Coeff: 0.241D-03-0.357D-02-0.214D-02 0.828D-04 0.189D-01 0.143D+00 Coeff: 0.300D+00 0.543D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=1.68D-06 DE=-2.82D-10 OVMax= 3.66D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.75D-09 CP: 1.00D+00 1.09D+00 5.73D-01 8.01D-01 6.61D-01 CP: 8.26D-01 7.33D-01 7.41D-01 E= -2772.00622569396 Delta-E= -0.000000000266 Rises=F Damp=F DIIS: error= 5.27D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00622569396 IErMin= 9 ErrMin= 5.27D-08 ErrMax= 5.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-12 BMatP= 4.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.709D-04-0.908D-03-0.117D-02-0.376D-02-0.282D-02 0.128D-01 Coeff-Com: 0.803D-01 0.332D+00 0.584D+00 Coeff: 0.709D-04-0.908D-03-0.117D-02-0.376D-02-0.282D-02 0.128D-01 Coeff: 0.803D-01 0.332D+00 0.584D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=5.27D-07 DE=-2.66D-10 OVMax= 1.03D-06 SCF Done: E(RB3LYP) = -2772.00622569 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0072 KE= 2.752230352392D+03 PE=-1.847032649394D+04 EE= 6.951325446596D+03 Leave Link 502 at Thu Oct 23 03:25:40 2014, MaxMem= 1048576000 cpu: 1214.7 (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 03:25:41 2014, MaxMem= 1048576000 cpu: 3.6 (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 03:25:41 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 03:26:35 2014, MaxMem= 1048576000 cpu: 435.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.38214993D-01 3.28927103D-01 2.62723372D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041700 0.000145844 -0.000054597 2 6 -0.000044579 0.000091354 -0.000045499 3 6 0.000017521 -0.000002835 0.000164326 4 6 0.000157494 0.000031168 -0.000036382 5 6 -0.000064269 -0.000026374 0.000084323 6 1 0.000039402 0.000014271 -0.000005514 7 1 -0.000098850 -0.000061206 0.000027904 8 1 0.000027901 -0.000030835 -0.000014851 9 1 0.000013002 0.000092111 0.000054639 10 8 -0.000016690 -0.000008872 -0.000030391 11 8 0.000173486 -0.000360327 0.000070048 12 8 -0.000013681 -0.000063155 -0.000124978 13 1 -0.000054236 0.000067758 -0.000019741 14 8 -0.000045351 0.000005796 -0.000049778 15 1 -0.000039163 -0.000005344 0.000032037 16 6 -0.000299169 -0.000068972 0.000162469 17 8 0.000109704 0.000021334 -0.000182483 18 8 0.000131711 -0.000046286 0.000087665 19 6 -0.000010839 0.000048242 -0.000000793 20 1 0.000028742 -0.000004088 -0.000029300 21 1 0.000027716 -0.000030112 -0.000010764 22 1 -0.000007717 -0.000007308 -0.000020788 23 6 0.000225268 0.000064568 -0.000248169 24 6 0.000086924 -0.000135006 0.000097951 25 6 -0.000208289 -0.000000909 0.000015476 26 6 0.000241304 -0.000154522 -0.000135765 27 6 -0.000282101 0.000386212 0.000058878 28 1 -0.000058877 0.000012387 0.000049306 29 1 -0.000008525 0.000003358 -0.000013782 30 1 -0.000019322 -0.000001130 0.000097684 31 1 0.000084099 0.000014363 0.000017765 32 1 0.000016347 0.000036009 -0.000068326 33 8 -0.000174464 -0.000038000 0.000000850 34 8 0.000131791 -0.000002659 -0.000023050 35 8 0.000010644 0.000058817 -0.000060692 36 1 0.000091663 -0.000089717 0.000040002 37 8 -0.000027470 -0.000021067 0.000036145 38 1 0.000073520 -0.000052294 0.000033917 39 6 -0.000317694 0.000121439 0.000497610 40 8 0.000019494 -0.000082695 -0.000025365 41 8 0.000179262 -0.000067075 -0.000282578 42 6 -0.000183133 0.000003033 0.000218519 43 1 0.000117175 -0.000096967 0.000025019 44 1 -0.000005136 0.000109222 -0.000204990 45 1 0.000013860 -0.000099818 0.000099155 46 6 0.000126841 -0.000073359 0.000064778 47 6 -0.000052148 0.000038719 0.000013115 48 6 -0.000120474 0.000022653 0.000009449 49 6 0.000036528 0.000143881 -0.000002501 50 6 -0.000127370 0.000123548 0.000016700 51 1 -0.000030854 0.000018010 -0.000011708 52 1 0.000042140 0.000017134 -0.000044575 53 1 -0.000028662 -0.000028607 0.000052742 54 1 0.000026231 0.000013249 0.000082559 55 1 0.000004483 -0.000014316 -0.000041826 56 8 -0.000029354 0.000025404 -0.000069821 57 8 0.000012970 -0.000102436 -0.000000384 58 1 0.000017794 0.000060549 0.000006497 59 8 0.000027139 -0.000107459 0.000004003 60 1 0.000052028 0.000055584 0.000002168 61 8 -0.000147081 -0.000072983 -0.000092488 62 1 0.000076148 -0.000046925 0.000021944 63 6 -0.000291968 0.000080875 0.000055140 64 8 0.000127690 -0.000057869 0.000015138 65 8 0.000198782 -0.000025946 -0.000077934 66 6 -0.000068508 -0.000036533 0.000018051 67 1 0.000016541 0.000012050 0.000012800 68 1 0.000028098 0.000031895 0.000002382 69 1 0.000013317 -0.000006777 -0.000003040 70 19 0.000092912 0.000159949 -0.000316301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497610 RMS 0.000105859 Leave Link 716 at Thu Oct 23 03:26:36 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 0.000301902 RMS 0.000083453 Search for a local minimum. Step number 27 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .83453D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 DE= -1.07D-05 DEPred=-8.29D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 9.6527D-01 8.8900D-02 Trust test= 1.29D+00 RLast= 2.96D-02 DXMaxT set to 5.74D-01 ITU= 1 1 1 1 0 1 1 1 -1 1 0 0 1 0 1 1 1 0 -1 0 ITU= 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00144 0.00279 0.00366 0.00502 0.00516 Eigenvalues --- 0.00560 0.00664 0.00714 0.00824 0.00965 Eigenvalues --- 0.01130 0.01188 0.01273 0.01330 0.01476 Eigenvalues --- 0.01536 0.01553 0.01581 0.01593 0.01619 Eigenvalues --- 0.01628 0.01652 0.01692 0.01797 0.01932 Eigenvalues --- 0.02030 0.02121 0.02265 0.02371 0.02594 Eigenvalues --- 0.02751 0.02880 0.03160 0.03340 0.03452 Eigenvalues --- 0.04010 0.04044 0.04129 0.04327 0.04490 Eigenvalues --- 0.04625 0.04748 0.04836 0.04857 0.04907 Eigenvalues --- 0.04940 0.05074 0.05122 0.05163 0.05347 Eigenvalues --- 0.05422 0.05455 0.05705 0.05779 0.05923 Eigenvalues --- 0.06063 0.06159 0.06252 0.06507 0.06592 Eigenvalues --- 0.06741 0.06790 0.06869 0.06991 0.07096 Eigenvalues --- 0.07173 0.07314 0.07615 0.07703 0.07770 Eigenvalues --- 0.08398 0.08701 0.09089 0.09195 0.09238 Eigenvalues --- 0.09258 0.10096 0.10142 0.10244 0.10327 Eigenvalues --- 0.10602 0.10821 0.10836 0.11598 0.11692 Eigenvalues --- 0.12045 0.12907 0.13477 0.14421 0.15087 Eigenvalues --- 0.15143 0.15315 0.15793 0.15910 0.15982 Eigenvalues --- 0.15993 0.16000 0.16002 0.16002 0.16008 Eigenvalues --- 0.16013 0.16030 0.16032 0.16083 0.16099 Eigenvalues --- 0.16224 0.16685 0.17191 0.17957 0.18127 Eigenvalues --- 0.18240 0.19251 0.19308 0.19780 0.20015 Eigenvalues --- 0.20067 0.20264 0.20993 0.22647 0.22721 Eigenvalues --- 0.23314 0.23640 0.24410 0.24858 0.24946 Eigenvalues --- 0.24991 0.25043 0.25723 0.25780 0.25967 Eigenvalues --- 0.26488 0.26559 0.26755 0.26916 0.27165 Eigenvalues --- 0.27630 0.28548 0.29256 0.29495 0.30280 Eigenvalues --- 0.30857 0.31037 0.31372 0.31517 0.31543 Eigenvalues --- 0.31563 0.31584 0.31653 0.31684 0.31782 Eigenvalues --- 0.31875 0.32002 0.32063 0.32089 0.32594 Eigenvalues --- 0.33454 0.33572 0.33802 0.33967 0.34033 Eigenvalues --- 0.34121 0.34180 0.34210 0.34305 0.34402 Eigenvalues --- 0.34417 0.36247 0.36392 0.39299 0.40062 Eigenvalues --- 0.40402 0.40914 0.41784 0.42429 0.42750 Eigenvalues --- 0.42996 0.43472 0.43696 0.44175 0.44433 Eigenvalues --- 0.44651 0.44794 0.45172 0.45297 0.45645 Eigenvalues --- 0.45957 0.46148 0.47535 0.52164 0.54372 Eigenvalues --- 0.56400 0.56621 0.57617 0.57659 0.57808 Eigenvalues --- 0.57829 0.58059 0.58179 0.95837 0.98053 Eigenvalues --- 0.99839 1.01889 1.34581 2.76337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.96098317D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.65D-05 SmlDif= 1.00D-05 RMS Error= 0.2453900174D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.39865 -0.13800 -0.09722 -0.27208 0.10866 Iteration 1 RMS(Cart)= 0.01135792 RMS(Int)= 0.00004373 Iteration 2 RMS(Cart)= 0.00005091 RMS(Int)= 0.00001770 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001770 ITry= 1 IFail=0 DXMaxC= 6.71D-02 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53403 -0.00007 0.00000 -0.00022 -0.00021 2.53382 R2 2.59822 -0.00003 -0.00011 -0.00020 -0.00032 2.59790 R3 2.85289 -0.00001 -0.00001 -0.00011 -0.00012 2.85276 R4 2.89478 0.00004 0.00000 0.00000 0.00000 2.89479 R5 2.05594 -0.00010 0.00001 -0.00016 -0.00014 2.05579 R6 2.69864 -0.00008 -0.00012 -0.00023 -0.00035 2.69829 R7 2.68819 0.00008 0.00022 0.00014 0.00036 2.68855 R8 2.89559 0.00003 -0.00009 -0.00020 -0.00029 2.89530 R9 2.08894 -0.00004 0.00002 -0.00007 -0.00005 2.08889 R10 2.66419 0.00013 -0.00011 0.00017 0.00006 2.66425 R11 2.84466 0.00008 0.00009 0.00018 0.00027 2.84492 R12 2.07210 -0.00011 0.00012 -0.00023 -0.00011 2.07199 R13 2.68984 0.00008 -0.00031 -0.00003 -0.00034 2.68950 R14 2.05275 -0.00004 0.00001 -0.00006 -0.00005 2.05269 R15 2.72185 0.00000 0.00028 -0.00002 0.00026 2.72212 R16 1.83839 0.00008 -0.00005 0.00015 0.00010 1.83849 R17 1.83711 0.00005 -0.00002 0.00010 0.00008 1.83719 R18 2.50560 -0.00026 0.00014 -0.00009 0.00005 2.50565 R19 2.30774 0.00007 -0.00003 -0.00002 -0.00005 2.30769 R20 2.73372 -0.00003 -0.00022 -0.00029 -0.00051 2.73321 R21 2.06586 -0.00001 -0.00002 -0.00003 -0.00006 2.06580 R22 2.06160 0.00004 0.00003 0.00015 0.00019 2.06179 R23 2.05808 -0.00001 0.00006 0.00001 0.00007 2.05815 R24 2.90219 0.00009 0.00002 0.00023 0.00024 2.90243 R25 2.07261 -0.00007 0.00000 -0.00029 -0.00029 2.07232 R26 2.70600 0.00004 0.00009 -0.00012 -0.00003 2.70597 R27 2.88425 0.00007 0.00000 0.00002 0.00002 2.88428 R28 2.89727 -0.00003 0.00003 -0.00007 -0.00004 2.89723 R29 2.07523 -0.00007 0.00003 -0.00022 -0.00019 2.07504 R30 2.71779 0.00013 0.00036 0.00092 0.00128 2.71907 R31 2.64678 0.00005 -0.00001 -0.00003 -0.00004 2.64674 R32 2.93638 -0.00014 0.00039 -0.00005 0.00034 2.93673 R33 2.07419 -0.00001 -0.00004 -0.00003 -0.00007 2.07412 R34 2.67674 0.00007 -0.00013 0.00011 -0.00002 2.67672 R35 2.93610 0.00028 -0.00062 0.00034 -0.00028 2.93582 R36 2.07540 -0.00009 0.00018 -0.00010 0.00008 2.07548 R37 2.68271 0.00007 -0.00048 -0.00039 -0.00088 2.68183 R38 2.06229 -0.00007 0.00004 -0.00012 -0.00008 2.06221 R39 2.70270 -0.00005 0.00030 -0.00009 0.00020 2.70290 R40 1.85093 0.00012 -0.00011 0.00011 -0.00001 1.85093 R41 1.83277 0.00007 -0.00003 0.00012 0.00009 1.83286 R42 2.55695 -0.00014 0.00031 0.00017 0.00049 2.55744 R43 2.28172 0.00014 -0.00025 -0.00017 -0.00042 2.28130 R44 7.01854 -0.00006 0.00966 0.00236 0.01198 7.03053 R45 2.74272 -0.00001 0.00013 -0.00015 0.00000 2.74271 R46 5.44851 -0.00013 0.00738 -0.00617 0.00131 5.44982 R47 2.06119 -0.00001 -0.00001 -0.00003 -0.00004 2.06115 R48 2.06522 -0.00002 -0.00001 -0.00004 -0.00005 2.06517 R49 2.05985 -0.00001 0.00005 0.00004 0.00009 2.05994 R50 7.26470 -0.00012 0.00932 -0.00746 0.00181 7.26651 R51 2.93930 -0.00001 0.00005 -0.00006 -0.00001 2.93929 R52 2.07062 -0.00001 -0.00004 -0.00009 -0.00014 2.07048 R53 2.68565 -0.00008 0.00037 0.00005 0.00042 2.68607 R54 2.88715 -0.00002 0.00003 0.00021 0.00024 2.88740 R55 2.89975 -0.00002 -0.00022 -0.00012 -0.00034 2.89941 R56 2.06733 -0.00004 0.00005 -0.00008 -0.00002 2.06731 R57 2.68023 0.00000 0.00005 0.00004 0.00009 2.68032 R58 2.67235 0.00001 -0.00013 -0.00006 -0.00019 2.67216 R59 2.89723 -0.00005 -0.00006 -0.00003 -0.00009 2.89713 R60 2.06503 -0.00006 0.00009 -0.00013 -0.00004 2.06499 R61 2.67822 0.00009 -0.00002 0.00022 0.00020 2.67842 R62 2.89745 -0.00005 -0.00024 -0.00033 -0.00057 2.89688 R63 2.08040 -0.00006 0.00010 -0.00007 0.00004 2.08044 R64 2.68641 0.00015 -0.00005 0.00028 0.00023 2.68664 R65 2.06568 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A10 1.93085 0.00004 -0.00057 0.00042 -0.00015 1.93070 A11 1.85547 0.00000 0.00067 -0.00010 0.00058 1.85604 A12 1.89132 0.00003 -0.00059 0.00019 -0.00039 1.89092 A13 1.88782 -0.00005 0.00028 -0.00012 0.00016 1.88798 A14 1.96046 -0.00001 0.00014 -0.00027 -0.00013 1.96033 A15 1.93529 0.00000 0.00008 -0.00011 -0.00002 1.93527 A16 1.91788 -0.00001 0.00006 0.00017 0.00023 1.91811 A17 1.87836 -0.00001 -0.00022 -0.00001 -0.00023 1.87813 A18 1.94189 -0.00001 0.00038 -0.00016 0.00022 1.94211 A19 1.91181 0.00008 -0.00099 -0.00017 -0.00116 1.91065 A20 1.99556 -0.00005 0.00041 0.00010 0.00051 1.99606 A21 1.81218 0.00000 0.00029 0.00006 0.00035 1.81253 A22 2.11319 -0.00006 -0.00010 -0.00041 -0.00051 2.11268 A23 2.09060 0.00003 0.00016 0.00042 0.00059 2.09118 A24 2.07794 0.00004 -0.00009 -0.00005 -0.00014 2.07781 A25 2.01082 0.00016 -0.00005 0.00070 0.00065 2.01147 A26 2.07940 -0.00029 0.00018 0.00072 0.00090 2.08030 A27 1.87240 -0.00005 0.00030 -0.00024 0.00006 1.87245 A28 1.89144 0.00001 0.00014 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3.12572 0.00002 0.00026 0.00012 0.00038 3.12610 D134 -1.07122 -0.00008 0.00081 0.00033 0.00113 -1.07008 D135 -3.13275 -0.00002 0.00039 0.00011 0.00050 -3.13224 D136 1.05052 0.00001 0.00054 0.00004 0.00059 1.05111 D137 1.07152 -0.00003 -0.00005 -0.00023 -0.00028 1.07124 D138 -1.00451 -0.00002 -0.00005 -0.00064 -0.00069 -1.00519 D139 -3.09375 0.00002 -0.00002 -0.00035 -0.00037 -3.09412 D140 -1.52355 -0.00002 0.00024 -0.00531 -0.00507 -1.52862 D141 1.56512 0.00004 -0.00069 -0.00432 -0.00501 1.56011 D142 0.56541 -0.00003 0.00059 -0.00508 -0.00449 0.56092 D143 -2.62911 0.00002 -0.00033 -0.00409 -0.00442 -2.63353 D144 2.64377 -0.00003 0.00036 -0.00537 -0.00501 2.63876 D145 -0.55075 0.00002 -0.00056 -0.00438 -0.00494 -0.55569 D146 2.93312 0.00000 -0.00022 -0.00095 -0.00117 2.93195 D147 0.86221 0.00001 -0.00018 -0.00122 -0.00141 0.86080 D148 -1.19702 0.00000 -0.00042 -0.00132 -0.00174 -1.19877 D149 0.90816 -0.00001 -0.00006 -0.00081 -0.00087 0.90728 D150 -1.16275 0.00001 -0.00003 -0.00108 -0.00111 -1.16386 D151 3.06120 -0.00001 -0.00027 -0.00118 -0.00145 3.05975 D152 -1.23812 -0.00002 -0.00006 -0.00090 -0.00096 -1.23908 D153 2.97415 -0.00001 -0.00002 -0.00118 -0.00120 2.97296 D154 0.91492 -0.00002 -0.00026 -0.00127 -0.00153 0.91339 D155 -0.97676 0.00002 0.00013 0.00053 0.00066 -0.97610 D156 -3.07119 0.00000 0.00015 0.00043 0.00059 -3.07060 D157 1.10233 -0.00002 0.00014 0.00050 0.00063 1.10296 D158 -2.85716 -0.00001 0.00009 -0.00066 -0.00057 -2.85773 D159 -0.74722 -0.00003 0.00030 -0.00056 -0.00026 -0.74749 D160 1.29331 -0.00001 0.00024 -0.00082 -0.00058 1.29273 D161 -0.96939 -0.00003 -0.00034 0.00080 0.00046 -0.96894 D162 1.09127 -0.00001 -0.00068 0.00096 0.00028 1.09155 D163 -3.09726 0.00000 -0.00079 0.00072 -0.00007 -3.09733 D164 1.10456 -0.00002 -0.00046 0.00115 0.00068 1.10525 D165 -3.11796 0.00000 -0.00080 0.00131 0.00051 -3.11745 D166 -1.02331 0.00001 -0.00091 0.00107 0.00016 -1.02315 D167 3.13705 -0.00001 -0.00046 0.00095 0.00049 3.13754 D168 -1.08547 0.00001 -0.00079 0.00111 0.00032 -1.08515 D169 1.00918 0.00002 -0.00090 0.00087 -0.00003 1.00915 D170 -0.73260 0.00003 0.00108 0.00227 0.00335 -0.72925 D171 1.42313 0.00000 0.00105 0.00232 0.00337 1.42651 D172 -2.81069 0.00001 0.00100 0.00212 0.00311 -2.80757 D173 -1.02618 -0.00006 0.00040 -0.00041 -0.00001 -1.02619 D174 1.01702 0.00004 0.00021 -0.00052 -0.00031 1.01671 D175 3.11493 0.00002 -0.00002 -0.00055 -0.00057 3.11435 D176 -3.09928 -0.00006 0.00056 -0.00058 -0.00001 -3.09930 D177 -1.05608 0.00005 0.00038 -0.00069 -0.00031 -1.05639 D178 1.04182 0.00002 0.00015 -0.00072 -0.00057 1.04125 D179 1.09583 -0.00005 0.00053 -0.00087 -0.00033 1.09549 D180 3.13903 0.00005 0.00035 -0.00098 -0.00063 3.13840 D181 -1.04625 0.00003 0.00012 -0.00101 -0.00090 -1.04715 D182 -0.74697 -0.00001 -0.00065 -0.00105 -0.00170 -0.74867 D183 -2.87143 -0.00001 -0.00102 -0.00112 -0.00214 -2.87356 D184 1.34181 -0.00001 -0.00083 -0.00135 -0.00217 1.33964 D185 -0.16017 -0.00002 0.00295 0.00160 0.00455 -0.15562 D186 3.03231 -0.00006 0.00384 0.00064 0.00448 3.03680 D187 -1.06765 -0.00001 0.00040 -0.00062 -0.00021 -1.06786 D188 1.09357 -0.00002 0.00048 -0.00062 -0.00015 1.09343 D189 -3.12634 0.00000 0.00047 -0.00038 0.00009 -3.12624 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.067095 0.001800 NO RMS Displacement 0.011356 0.001200 NO Predicted change in Energy=-1.144525D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:26:36 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.726764 0.048332 1.678992 2 6 0 -3.280314 -1.467810 -0.083211 3 6 0 -4.488126 -0.863541 -0.806141 4 6 0 -4.549883 0.650647 -0.580688 5 6 0 -4.267889 0.965497 0.864229 6 1 0 -5.384986 -1.317443 -0.346244 7 1 0 -3.781026 1.111626 -1.212007 8 1 0 -4.457275 1.969933 1.231865 9 1 0 -3.226059 -2.546724 -0.211594 10 8 0 -3.408825 -1.240219 1.320538 11 8 0 -2.048787 -0.855328 -0.446992 12 8 0 -4.400192 -1.198198 -2.172879 13 1 0 -5.042576 -0.643326 -2.648239 14 8 0 -5.768111 1.196886 -1.073739 15 1 0 -6.492510 0.901302 -0.496634 16 6 0 -3.254496 0.369063 3.076503 17 8 0 -3.729748 -0.305743 4.114225 18 8 0 -2.407318 1.233312 3.239692 19 6 0 -4.792068 -1.275129 3.960277 20 1 0 -5.588461 -0.878968 3.324787 21 1 0 -4.395709 -2.201586 3.541985 22 1 0 -5.169827 -1.442489 4.967987 23 6 0 -0.385567 -0.177691 -1.961000 24 6 0 0.918983 -0.996243 -0.071115 25 6 0 0.942851 -2.279331 -0.909961 26 6 0 -0.503790 -2.601897 -1.377130 27 6 0 -1.350827 -1.321929 -1.617514 28 1 0 0.234754 -0.491815 -2.809005 29 1 0 1.285210 -3.090843 -0.255047 30 1 0 -0.399763 -3.106339 -2.347169 31 1 0 -2.060787 -1.470869 -2.432777 32 1 0 0.236703 -1.174105 0.770671 33 8 0 0.446055 0.127084 -0.835849 34 8 0 2.115577 -0.615017 0.548962 35 8 0 1.768807 -2.165474 -2.055032 36 1 0 2.674197 -2.415135 -1.777008 37 8 0 -1.192345 -3.412899 -0.437878 38 1 0 -0.834693 -4.312886 -0.491106 39 6 0 -1.155364 1.056246 -2.424016 40 8 0 -1.041658 2.131574 -1.610213 41 8 0 -1.807581 1.046751 -3.439831 42 6 0 -1.688582 3.334730 -2.100534 43 1 0 -1.397766 3.524351 -3.134518 44 1 0 -2.774796 3.228216 -2.044914 45 1 0 -1.343253 4.137213 -1.448588 46 6 0 3.721105 1.186778 0.319256 47 6 0 5.142005 0.156103 1.933928 48 6 0 4.820178 -1.238251 1.380494 49 6 0 4.399445 -1.144876 -0.090782 50 6 0 3.222216 -0.174876 -0.243142 51 1 0 4.596061 1.492505 -0.265070 52 1 0 3.987039 -1.656453 1.950649 53 1 0 5.240935 -0.747600 -0.679074 54 1 0 2.929112 -0.077253 -1.291558 55 1 0 5.236373 0.134716 3.023614 56 8 0 4.084012 1.068325 1.688440 57 8 0 6.354483 0.550076 1.322205 58 1 0 6.731471 1.293611 1.819410 59 8 0 5.905138 -2.139630 1.519379 60 1 0 6.710482 -1.642137 1.288299 61 8 0 4.047832 -2.434463 -0.575121 62 1 0 4.721715 -3.050108 -0.232727 63 6 0 2.626868 2.250078 0.237695 64 8 0 2.507137 2.972835 -0.887546 65 8 0 1.826636 2.430057 1.131722 66 6 0 3.468573 2.934061 -1.959464 67 1 0 4.452867 3.267397 -1.618469 68 1 0 3.535235 1.937744 -2.405262 69 1 0 3.090592 3.635370 -2.703091 70 19 0 -0.661447 1.672959 1.211510 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1368073 0.0584998 0.0572699 Leave Link 202 at Thu Oct 23 03:26:36 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.8353724384 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= 70 NActive= 70 NUniq= 70 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 03:26:36 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= 668 RedAO= T EigKep= 1.02D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 651 651 651 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 03:26:37 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:26:37 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.000046 0.001169 -0.001400 Rot= 1.000000 0.000014 -0.000041 0.000040 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= -2771.82267105519 Leave Link 401 at Thu Oct 23 03:26:50 2014, MaxMem= 1048576000 cpu: 96.2 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00576470272 DIIS: error= 3.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00576470272 IErMin= 1 ErrMin= 3.79D-04 ErrMax= 3.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-04 BMatP= 2.52D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.925 Goal= None Shift= 0.000 RMSDP=4.20D-05 MaxDP=2.62D-03 OVMax= 3.16D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.20D-05 CP: 1.00D+00 E= -2772.00623120152 Delta-E= -0.000466498801 Rises=F Damp=F DIIS: error= 4.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00623120152 IErMin= 2 ErrMin= 4.00D-05 ErrMax= 4.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-06 BMatP= 2.52D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-01 0.107D+01 Coeff: -0.658D-01 0.107D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.40D-06 MaxDP=5.18D-04 DE=-4.66D-04 OVMax= 1.11D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.71D-06 CP: 1.00D+00 1.07D+00 E= -2772.00623213959 Delta-E= -0.000000938071 Rises=F Damp=F DIIS: error= 6.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00623213959 IErMin= 2 ErrMin= 4.00D-05 ErrMax= 6.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-06 BMatP= 4.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-01 0.639D+00 0.409D+00 Coeff: -0.487D-01 0.639D+00 0.409D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=4.49D-04 DE=-9.38D-07 OVMax= 1.02D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.20D-06 CP: 1.00D+00 1.08D+00 4.73D-01 E= -2772.00623737295 Delta-E= -0.000005233360 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00623737295 IErMin= 4 ErrMin= 1.28D-05 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-07 BMatP= 4.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-01 0.182D+00 0.223D+00 0.610D+00 Coeff: -0.153D-01 0.182D+00 0.223D+00 0.610D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=9.79D-05 DE=-5.23D-06 OVMax= 2.34D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.98D-07 CP: 1.00D+00 1.09D+00 5.33D-01 7.45D-01 E= -2772.00623767669 Delta-E= -0.000000303738 Rises=F Damp=F DIIS: error= 5.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00623767669 IErMin= 5 ErrMin= 5.98D-06 ErrMax= 5.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-08 BMatP= 4.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-02 0.553D-01 0.101D+00 0.366D+00 0.483D+00 Coeff: -0.506D-02 0.553D-01 0.101D+00 0.366D+00 0.483D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.14D-07 MaxDP=2.86D-05 DE=-3.04D-07 OVMax= 4.11D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.40D-07 CP: 1.00D+00 1.09D+00 5.44D-01 8.09D-01 6.25D-01 E= -2772.00623772693 Delta-E= -0.000000050237 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00623772693 IErMin= 6 ErrMin= 1.95D-06 ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-09 BMatP= 6.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-03-0.256D-03 0.204D-01 0.104D+00 0.259D+00 0.617D+00 Coeff: -0.296D-03-0.256D-03 0.204D-01 0.104D+00 0.259D+00 0.617D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=1.33D-05 DE=-5.02D-08 OVMax= 1.83D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.39D-08 CP: 1.00D+00 1.09D+00 5.47D-01 8.24D-01 6.74D-01 CP: 6.88D-01 E= -2772.00623773022 Delta-E= -0.000000003289 Rises=F Damp=F DIIS: error= 9.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00623773022 IErMin= 7 ErrMin= 9.08D-07 ErrMax= 9.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 5.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-03-0.787D-02-0.688D-04 0.188D-01 0.104D+00 0.395D+00 Coeff-Com: 0.490D+00 Coeff: 0.482D-03-0.787D-02-0.688D-04 0.188D-01 0.104D+00 0.395D+00 Coeff: 0.490D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.77D-08 MaxDP=5.63D-06 DE=-3.29D-09 OVMax= 1.10D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.50D-08 CP: 1.00D+00 1.09D+00 5.48D-01 8.24D-01 6.93D-01 CP: 7.55D-01 5.80D-01 E= -2772.00623773119 Delta-E= -0.000000000968 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00623773119 IErMin= 8 ErrMin= 2.43D-07 ErrMax= 2.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-03-0.453D-02-0.192D-02 0.745D-03 0.348D-01 0.168D+00 Coeff-Com: 0.289D+00 0.514D+00 Coeff: 0.305D-03-0.453D-02-0.192D-02 0.745D-03 0.348D-01 0.168D+00 Coeff: 0.289D+00 0.514D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=1.95D-06 DE=-9.68D-10 OVMax= 4.13D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.09D+00 5.48D-01 8.25D-01 6.94D-01 CP: 7.71D-01 6.48D-01 7.35D-01 E= -2772.00623773147 Delta-E= -0.000000000284 Rises=F Damp=F DIIS: error= 6.74D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00623773147 IErMin= 9 ErrMin= 6.74D-08 ErrMax= 6.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 1.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.632D-04-0.781D-03-0.925D-03-0.340D-02-0.255D-02 0.959D-02 Coeff-Com: 0.531D-01 0.272D+00 0.673D+00 Coeff: 0.632D-04-0.781D-03-0.925D-03-0.340D-02-0.255D-02 0.959D-02 Coeff: 0.531D-01 0.272D+00 0.673D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.84D-09 MaxDP=4.80D-07 DE=-2.84D-10 OVMax= 8.89D-07 SCF Done: E(RB3LYP) = -2772.00623773 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0072 KE= 2.752228643845D+03 PE=-1.847047028521D+04 EE= 6.951400031196D+03 Leave Link 502 at Thu Oct 23 03:29:23 2014, MaxMem= 1048576000 cpu: 1224.8 (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 03:29:24 2014, MaxMem= 1048576000 cpu: 3.5 (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 03:29:24 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 03:30:18 2014, MaxMem= 1048576000 cpu: 436.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.33804197D-01 3.31782685D-01 2.71816601D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046523 -0.000020610 0.000019223 2 6 0.000197793 0.000143779 -0.000251083 3 6 0.000006225 -0.000087686 0.000128559 4 6 0.000220330 0.000050872 0.000075931 5 6 -0.000100450 0.000013689 -0.000081043 6 1 0.000033785 0.000012851 0.000017162 7 1 -0.000092105 -0.000056291 -0.000003921 8 1 0.000047229 -0.000014100 0.000018169 9 1 0.000025990 0.000017863 0.000033270 10 8 -0.000041897 -0.000049302 -0.000065349 11 8 -0.000025074 -0.000398638 0.000105196 12 8 0.000007106 0.000002916 -0.000117432 13 1 -0.000039391 0.000015866 0.000014372 14 8 -0.000116482 0.000050431 -0.000045327 15 1 0.000000353 -0.000012015 0.000004034 16 6 -0.000386600 0.000070598 0.000187767 17 8 0.000238624 0.000072192 -0.000209904 18 8 0.000102049 -0.000059226 0.000118879 19 6 -0.000109809 -0.000077241 0.000012364 20 1 0.000028402 0.000014731 0.000000534 21 1 0.000016895 0.000012166 0.000000651 22 1 0.000012790 0.000020576 -0.000010379 23 6 0.000288527 0.000014833 -0.000208769 24 6 0.000079104 0.000207428 -0.000013318 25 6 -0.000180206 -0.000022553 0.000054573 26 6 0.000446803 -0.000007684 -0.000249762 27 6 -0.000401146 0.000462467 0.000193565 28 1 -0.000051227 -0.000022049 -0.000019497 29 1 -0.000042667 -0.000015093 0.000015755 30 1 -0.000027659 0.000011571 0.000087253 31 1 0.000030113 -0.000034643 -0.000001172 32 1 0.000015526 0.000001952 -0.000047368 33 8 -0.000103197 -0.000168951 0.000046312 34 8 0.000152516 -0.000187680 -0.000051684 35 8 -0.000022344 0.000012510 -0.000120648 36 1 0.000071562 0.000018819 0.000058664 37 8 -0.000160727 -0.000140999 0.000215776 38 1 0.000039105 -0.000017700 -0.000010535 39 6 -0.000239995 0.000086845 0.000825755 40 8 0.000035826 -0.000127047 -0.000098363 41 8 0.000091173 0.000009902 -0.000470169 42 6 -0.000154758 0.000035838 0.000336452 43 1 0.000127635 -0.000118139 0.000014097 44 1 -0.000010336 0.000096405 -0.000241351 45 1 0.000006390 -0.000056351 0.000028539 46 6 0.000152002 -0.000033996 0.000175201 47 6 -0.000111593 0.000119902 0.000038913 48 6 -0.000092521 -0.000038575 -0.000028880 49 6 0.000090902 0.000045588 0.000010808 50 6 -0.000284380 0.000292769 0.000070599 51 1 -0.000015115 -0.000018817 -0.000048618 52 1 0.000022585 0.000005306 -0.000043599 53 1 -0.000030394 -0.000056144 0.000061107 54 1 -0.000014426 0.000013862 0.000001189 55 1 0.000030882 -0.000032711 -0.000029285 56 8 -0.000069314 0.000012330 -0.000118004 57 8 0.000080273 -0.000035767 -0.000014996 58 1 -0.000004844 0.000028297 -0.000009671 59 8 0.000044645 -0.000062040 0.000088238 60 1 0.000011824 0.000028186 -0.000020352 61 8 -0.000032435 -0.000098866 -0.000096228 62 1 0.000002876 -0.000000471 -0.000013779 63 6 -0.000347820 0.000085332 -0.000067834 64 8 0.000151743 -0.000122556 0.000050438 65 8 0.000233381 0.000020258 -0.000052282 66 6 -0.000089412 0.000001983 0.000107239 67 1 0.000017522 0.000004522 0.000060181 68 1 0.000037488 0.000001830 -0.000036411 69 1 -0.000027521 -0.000033035 -0.000014249 70 19 0.000181348 0.000109711 -0.000365501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825755 RMS 0.000137385 Leave Link 716 at Thu Oct 23 03:30:19 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 0.000605700 RMS 0.000088309 Search for a local minimum. Step number 28 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .88309D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 DE= -1.20D-05 DEPred=-1.14D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 9.6527D-01 1.9487D-01 Trust test= 1.05D+00 RLast= 6.50D-02 DXMaxT set to 5.74D-01 ITU= 1 1 1 1 1 0 1 1 1 -1 1 0 0 1 0 1 1 1 0 -1 ITU= 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00131 0.00279 0.00332 0.00505 0.00531 Eigenvalues --- 0.00558 0.00658 0.00711 0.00785 0.00961 Eigenvalues --- 0.01141 0.01202 0.01275 0.01335 0.01477 Eigenvalues --- 0.01534 0.01554 0.01583 0.01598 0.01619 Eigenvalues --- 0.01627 0.01650 0.01691 0.01797 0.01933 Eigenvalues --- 0.02025 0.02127 0.02267 0.02374 0.02592 Eigenvalues --- 0.02771 0.02879 0.03157 0.03344 0.03453 Eigenvalues --- 0.04006 0.04041 0.04132 0.04286 0.04490 Eigenvalues --- 0.04632 0.04759 0.04837 0.04862 0.04908 Eigenvalues --- 0.04954 0.05075 0.05101 0.05165 0.05342 Eigenvalues --- 0.05413 0.05448 0.05711 0.05783 0.05926 Eigenvalues --- 0.06057 0.06138 0.06271 0.06509 0.06602 Eigenvalues --- 0.06743 0.06771 0.06881 0.06950 0.07102 Eigenvalues --- 0.07173 0.07332 0.07617 0.07749 0.07773 Eigenvalues --- 0.08373 0.08680 0.09107 0.09177 0.09236 Eigenvalues --- 0.09297 0.10096 0.10127 0.10250 0.10334 Eigenvalues --- 0.10644 0.10815 0.10829 0.11484 0.11605 Eigenvalues --- 0.11786 0.12774 0.13443 0.14354 0.15070 Eigenvalues --- 0.15208 0.15328 0.15794 0.15934 0.15980 Eigenvalues --- 0.15997 0.16000 0.16001 0.16003 0.16009 Eigenvalues --- 0.16019 0.16028 0.16034 0.16085 0.16138 Eigenvalues --- 0.16230 0.16680 0.17251 0.18057 0.18132 Eigenvalues --- 0.18395 0.19237 0.19310 0.19771 0.20037 Eigenvalues --- 0.20075 0.20298 0.20938 0.22659 0.22958 Eigenvalues --- 0.23358 0.23585 0.24412 0.24868 0.24961 Eigenvalues --- 0.25023 0.25138 0.25609 0.25790 0.26090 Eigenvalues --- 0.26534 0.26588 0.26719 0.26912 0.27262 Eigenvalues --- 0.27928 0.28336 0.29210 0.29660 0.30299 Eigenvalues --- 0.30792 0.30996 0.31355 0.31516 0.31562 Eigenvalues --- 0.31598 0.31634 0.31649 0.31734 0.31783 Eigenvalues --- 0.31965 0.32001 0.32077 0.32097 0.32535 Eigenvalues --- 0.33373 0.33569 0.33748 0.33963 0.34012 Eigenvalues --- 0.34093 0.34168 0.34207 0.34225 0.34404 Eigenvalues --- 0.34417 0.34761 0.36284 0.39326 0.40077 Eigenvalues --- 0.40460 0.41183 0.41918 0.42400 0.42705 Eigenvalues --- 0.42941 0.43427 0.43731 0.44174 0.44535 Eigenvalues --- 0.44677 0.44768 0.45153 0.45302 0.45669 Eigenvalues --- 0.45755 0.46902 0.47809 0.52586 0.54363 Eigenvalues --- 0.56233 0.56958 0.57385 0.57656 0.57776 Eigenvalues --- 0.57853 0.58052 0.58174 0.96373 0.98188 Eigenvalues --- 1.00285 1.01991 1.32067 2.74952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-4.53167644D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.20D-05 SmlDif= 1.00D-05 RMS Error= 0.1933974857D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.31968 -0.06091 -0.18277 -0.25591 0.17991 Iteration 1 RMS(Cart)= 0.00716629 RMS(Int)= 0.00002811 Iteration 2 RMS(Cart)= 0.00003528 RMS(Int)= 0.00001293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001293 ITry= 1 IFail=0 DXMaxC= 3.37D-02 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53382 0.00002 -0.00007 0.00004 -0.00004 2.53378 R2 2.59790 0.00005 -0.00003 -0.00013 -0.00016 2.59774 R3 2.85276 0.00008 0.00004 0.00015 0.00019 2.85296 R4 2.89479 0.00000 -0.00017 0.00001 -0.00016 2.89463 R5 2.05579 -0.00002 -0.00008 0.00006 -0.00002 2.05578 R6 2.69829 0.00000 -0.00017 -0.00020 -0.00037 2.69792 R7 2.68855 -0.00018 0.00008 -0.00050 -0.00042 2.68813 R8 2.89530 0.00006 -0.00017 0.00012 -0.00004 2.89526 R9 2.08889 -0.00003 -0.00002 -0.00002 -0.00004 2.08884 R10 2.66425 0.00009 0.00009 0.00008 0.00017 2.66442 R11 2.84492 -0.00001 0.00013 -0.00003 0.00009 2.84502 R12 2.07199 -0.00009 -0.00004 -0.00008 -0.00012 2.07188 R13 2.68950 0.00013 -0.00003 -0.00004 -0.00007 2.68943 R14 2.05269 -0.00001 -0.00002 0.00001 -0.00002 2.05268 R15 2.72212 -0.00015 0.00005 -0.00042 -0.00037 2.72175 R16 1.83849 0.00003 0.00006 -0.00003 0.00003 1.83852 R17 1.83719 0.00001 0.00003 -0.00003 -0.00001 1.83719 R18 2.50565 -0.00025 0.00001 -0.00029 -0.00029 2.50536 R19 2.30769 0.00005 -0.00001 0.00001 0.00000 2.30769 R20 2.73321 0.00005 -0.00015 -0.00015 -0.00030 2.73291 R21 2.06580 -0.00002 -0.00004 -0.00005 -0.00008 2.06572 R22 2.06179 -0.00001 0.00004 0.00004 0.00008 2.06187 R23 2.05815 -0.00002 0.00001 0.00001 0.00003 2.05818 R24 2.90243 0.00013 0.00017 0.00025 0.00042 2.90285 R25 2.07232 -0.00001 -0.00014 -0.00003 -0.00017 2.07215 R26 2.70597 -0.00002 -0.00003 -0.00008 -0.00012 2.70585 R27 2.88428 0.00000 -0.00001 -0.00011 -0.00012 2.88415 R28 2.89723 -0.00007 0.00002 -0.00005 -0.00003 2.89720 R29 2.07504 -0.00005 -0.00014 -0.00008 -0.00022 2.07482 R30 2.71907 -0.00013 0.00058 0.00007 0.00065 2.71972 R31 2.64674 -0.00009 -0.00003 -0.00012 -0.00015 2.64659 R32 2.93673 -0.00016 -0.00005 0.00001 -0.00004 2.93668 R33 2.07412 0.00001 -0.00002 0.00003 0.00001 2.07413 R34 2.67672 0.00008 0.00001 0.00008 0.00010 2.67681 R35 2.93582 0.00024 0.00023 0.00022 0.00045 2.93627 R36 2.07548 -0.00009 -0.00002 -0.00004 -0.00006 2.07543 R37 2.68183 0.00029 -0.00031 0.00017 -0.00013 2.68170 R38 2.06221 -0.00001 -0.00003 0.00004 0.00001 2.06222 R39 2.70290 -0.00018 0.00000 -0.00010 -0.00010 2.70280 R40 1.85093 0.00008 0.00001 -0.00002 -0.00001 1.85092 R41 1.83286 0.00003 0.00004 0.00000 0.00004 1.83290 R42 2.55744 -0.00018 0.00006 0.00004 0.00012 2.55757 R43 2.28130 0.00035 -0.00012 0.00006 -0.00006 2.28124 R44 7.03053 -0.00015 0.00137 0.00505 0.00638 7.03690 R45 2.74271 -0.00004 -0.00009 -0.00008 -0.00016 2.74255 R46 5.44982 -0.00012 -0.00314 0.00147 -0.00160 5.44822 R47 2.06115 0.00000 -0.00001 0.00002 0.00001 2.06115 R48 2.06517 -0.00001 -0.00001 -0.00003 -0.00004 2.06513 R49 2.05994 -0.00002 0.00003 0.00001 0.00004 2.05998 R50 7.26651 -0.00006 -0.00403 0.00381 -0.00024 7.26627 R51 2.93929 -0.00005 -0.00007 -0.00010 -0.00018 2.93911 R52 2.07048 0.00001 -0.00008 0.00003 -0.00005 2.07043 R53 2.68607 -0.00017 0.00010 -0.00008 0.00003 2.68610 R54 2.88740 -0.00002 0.00017 0.00004 0.00020 2.88760 R55 2.89941 0.00007 -0.00009 0.00015 0.00005 2.89946 R56 2.06731 -0.00003 -0.00001 0.00000 -0.00001 2.06730 R57 2.68032 -0.00002 0.00001 -0.00005 -0.00004 2.68028 R58 2.67216 0.00007 -0.00008 0.00007 -0.00001 2.67214 R59 2.89713 0.00001 -0.00003 0.00000 -0.00003 2.89711 R60 2.06499 -0.00004 -0.00004 -0.00001 -0.00005 2.06494 R61 2.67842 0.00007 0.00012 0.00014 0.00026 2.67869 R62 2.89688 0.00008 -0.00012 0.00013 0.00001 2.89689 R63 2.08044 -0.00008 0.00000 -0.00008 -0.00009 2.08035 R64 2.68664 0.00013 0.00014 0.00020 0.00034 2.68698 R65 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-1.05772 D133 3.12610 -0.00001 0.00008 -0.00041 -0.00033 3.12576 D134 -1.07008 -0.00004 0.00037 -0.00075 -0.00039 -1.07047 D135 -3.13224 0.00000 0.00002 -0.00057 -0.00056 -3.13280 D136 1.05111 0.00000 0.00014 -0.00056 -0.00042 1.05068 D137 1.07124 -0.00002 -0.00018 -0.00021 -0.00038 1.07086 D138 -1.00519 0.00000 -0.00037 0.00009 -0.00029 -1.00548 D139 -3.09412 -0.00002 -0.00033 -0.00002 -0.00035 -3.09448 D140 -1.52862 0.00002 -0.00109 0.00497 0.00388 -1.52474 D141 1.56011 0.00008 -0.00107 0.00522 0.00415 1.56425 D142 0.56092 -0.00004 -0.00093 0.00428 0.00335 0.56427 D143 -2.63353 0.00002 -0.00091 0.00453 0.00362 -2.62992 D144 2.63876 0.00000 -0.00107 0.00467 0.00359 2.64236 D145 -0.55569 0.00006 -0.00105 0.00491 0.00386 -0.55183 D146 2.93195 0.00001 -0.00056 0.00084 0.00028 2.93223 D147 0.86080 0.00002 -0.00073 0.00111 0.00038 0.86118 D148 -1.19877 0.00004 -0.00090 0.00092 0.00002 -1.19875 D149 0.90728 0.00001 -0.00058 0.00073 0.00015 0.90743 D150 -1.16386 0.00002 -0.00075 0.00100 0.00025 -1.16362 D151 3.05975 0.00004 -0.00092 0.00081 -0.00011 3.05964 D152 -1.23908 -0.00001 -0.00055 0.00075 0.00020 -1.23888 D153 2.97296 0.00000 -0.00072 0.00102 0.00030 2.97325 D154 0.91339 0.00001 -0.00089 0.00082 -0.00007 0.91332 D155 -0.97610 0.00001 0.00055 0.00019 0.00074 -0.97537 D156 -3.07060 0.00002 0.00041 0.00015 0.00056 -3.07004 D157 1.10296 0.00000 0.00046 0.00012 0.00058 1.10355 D158 -2.85773 0.00000 -0.00043 -0.00070 -0.00112 -2.85885 D159 -0.74749 -0.00003 -0.00035 -0.00075 -0.00110 -0.74859 D160 1.29273 -0.00001 -0.00048 -0.00061 -0.00108 1.29165 D161 -0.96894 -0.00001 0.00017 -0.00127 -0.00110 -0.97004 D162 1.09155 0.00000 0.00018 -0.00161 -0.00143 1.09012 D163 -3.09733 -0.00001 -0.00015 -0.00170 -0.00184 -3.09917 D164 1.10525 0.00000 0.00036 -0.00139 -0.00103 1.10421 D165 -3.11745 0.00001 0.00038 -0.00173 -0.00136 -3.11881 D166 -1.02315 0.00000 0.00004 -0.00182 -0.00177 -1.02492 D167 3.13754 0.00002 0.00032 -0.00126 -0.00094 3.13660 D168 -1.08515 0.00002 0.00033 -0.00160 -0.00127 -1.08642 D169 1.00915 0.00002 0.00000 -0.00168 -0.00168 1.00747 D170 -0.72925 0.00001 0.00145 0.00093 0.00238 -0.72686 D171 1.42651 -0.00002 0.00135 0.00072 0.00206 1.42857 D172 -2.80757 0.00000 0.00129 0.00072 0.00201 -2.80557 D173 -1.02619 -0.00005 0.00016 0.00096 0.00112 -1.02507 D174 1.01671 0.00001 0.00008 0.00100 0.00108 1.01779 D175 3.11435 0.00000 -0.00022 0.00083 0.00060 3.11496 D176 -3.09930 -0.00002 0.00017 0.00142 0.00159 -3.09771 D177 -1.05639 0.00004 0.00010 0.00145 0.00155 -1.05485 D178 1.04125 0.00002 -0.00021 0.00128 0.00107 1.04232 D179 1.09549 0.00000 0.00001 0.00127 0.00128 1.09677 D180 3.13840 0.00006 -0.00007 0.00131 0.00124 3.13964 D181 -1.04715 0.00004 -0.00037 0.00114 0.00077 -1.04638 D182 -0.74867 -0.00002 -0.00068 -0.00114 -0.00182 -0.75049 D183 -2.87356 0.00001 -0.00088 -0.00103 -0.00191 -2.87548 D184 1.33964 -0.00001 -0.00105 -0.00126 -0.00231 1.33733 D185 -0.15562 -0.00005 0.00112 -0.00025 0.00088 -0.15474 D186 3.03680 -0.00010 0.00110 -0.00048 0.00062 3.03742 D187 -1.06786 -0.00002 -0.00031 -0.00102 -0.00133 -1.06920 D188 1.09343 -0.00003 -0.00025 -0.00108 -0.00132 1.09210 D189 -3.12624 -0.00003 -0.00013 -0.00104 -0.00118 -3.12742 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.033714 0.001800 NO RMS Displacement 0.007164 0.001200 NO Predicted change in Energy=-7.336888D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:30:19 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.723987 0.044508 1.680224 2 6 0 -3.282352 -1.466533 -0.087610 3 6 0 -4.488548 -0.856168 -0.807934 4 6 0 -4.545335 0.657361 -0.576967 5 6 0 -4.263050 0.966199 0.869242 6 1 0 -5.386642 -1.308951 -0.349399 7 1 0 -3.774022 1.117608 -1.205710 8 1 0 -4.449429 1.969865 1.240474 9 1 0 -3.230915 -2.545123 -0.219747 10 8 0 -3.409807 -1.243469 1.316762 11 8 0 -2.049645 -0.855746 -0.449360 12 8 0 -4.402099 -1.185795 -2.176083 13 1 0 -5.042647 -0.626657 -2.648947 14 8 0 -5.760996 1.209721 -1.069432 15 1 0 -6.487047 0.915328 -0.493802 16 6 0 -3.247784 0.357830 3.078191 17 8 0 -3.724699 -0.318233 4.114136 18 8 0 -2.395307 1.216532 3.243070 19 6 0 -4.789814 -1.284045 3.958535 20 1 0 -5.578629 -0.890399 3.312199 21 1 0 -4.393017 -2.215393 3.551562 22 1 0 -5.177620 -1.441752 4.964000 23 6 0 -0.385293 -0.178276 -1.962638 24 6 0 0.918083 -0.994289 -0.070385 25 6 0 0.942922 -2.278144 -0.907997 26 6 0 -0.503184 -2.602229 -1.375696 27 6 0 -1.350556 -1.322711 -1.618825 28 1 0 0.235687 -0.492587 -2.809974 29 1 0 1.285417 -3.088677 -0.251932 30 1 0 -0.398210 -3.108496 -2.344647 31 1 0 -2.059611 -1.472910 -2.434649 32 1 0 0.235245 -1.171429 0.770952 33 8 0 0.444656 0.128138 -0.836776 34 8 0 2.113816 -0.610977 0.549890 35 8 0 1.769996 -2.165089 -2.052403 36 1 0 2.674463 -2.416966 -1.773389 37 8 0 -1.192336 -3.411545 -0.435534 38 1 0 -0.830362 -4.310173 -0.482542 39 6 0 -1.155517 1.054665 -2.427380 40 8 0 -1.050369 2.128150 -1.609896 41 8 0 -1.799226 1.046602 -3.448584 42 6 0 -1.696790 3.331012 -2.101346 43 1 0 -1.396153 3.526510 -3.131423 44 1 0 -2.783114 3.220453 -2.057392 45 1 0 -1.361093 4.131565 -1.442004 46 6 0 3.721332 1.188762 0.318628 47 6 0 5.139888 0.158671 1.935742 48 6 0 4.816748 -1.235910 1.383570 49 6 0 4.397837 -1.143355 -0.088262 50 6 0 3.221166 -0.172931 -0.242282 51 1 0 4.596794 1.492485 -0.265935 52 1 0 3.982355 -1.652421 1.953078 53 1 0 5.240199 -0.746475 -0.675489 54 1 0 2.928546 -0.075974 -1.290889 55 1 0 5.233307 0.138503 3.025525 56 8 0 4.083396 1.072042 1.688200 57 8 0 6.353457 0.550174 1.324614 58 1 0 6.730644 1.294440 1.820577 59 8 0 5.900492 -2.138669 1.524405 60 1 0 6.706809 -1.641687 1.295563 61 8 0 4.047253 -2.433530 -0.572309 62 1 0 4.722118 -3.048174 -0.229889 63 6 0 2.628290 2.253276 0.234867 64 8 0 2.507481 2.971367 -0.893120 65 8 0 1.830265 2.438290 1.129724 66 6 0 3.466317 2.925836 -1.967030 67 1 0 4.451758 3.259814 -1.629913 68 1 0 3.530829 1.927161 -2.407836 69 1 0 3.087443 3.623829 -2.713315 70 19 0 -0.658325 1.675948 1.210376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1367593 0.0585633 0.0572859 Leave Link 202 at Thu Oct 23 03:30:19 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5995.3552138440 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= 70 NActive= 70 NUniq= 70 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 03:30:19 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= 668 RedAO= T EigKep= 1.02D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 646 646 647 647 648 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 03:30:20 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:30:20 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.001016 0.000498 -0.000315 Rot= 1.000000 -0.000148 -0.000017 -0.000016 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= -2771.82264380301 Leave Link 401 at Thu Oct 23 03:30:33 2014, MaxMem= 1048576000 cpu: 96.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00594565947 DIIS: error= 3.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00594565947 IErMin= 1 ErrMin= 3.20D-04 ErrMax= 3.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-04 BMatP= 1.59D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.925 Goal= None Shift= 0.000 RMSDP=3.29D-05 MaxDP=2.36D-03 OVMax= 2.89D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.29D-05 CP: 1.00D+00 E= -2772.00624329303 Delta-E= -0.000297633564 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00624329303 IErMin= 2 ErrMin= 3.31D-05 ErrMax= 3.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 1.59D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-01 0.106D+01 Coeff: -0.565D-01 0.106D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.29D-06 MaxDP=5.77D-04 DE=-2.98D-04 OVMax= 1.28D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.98D-06 CP: 1.00D+00 1.06D+00 E= -2772.00624065618 Delta-E= 0.000002636858 Rises=F Damp=F DIIS: error= 6.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00624329303 IErMin= 2 ErrMin= 3.31D-05 ErrMax= 6.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-06 BMatP= 3.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-01 0.684D+00 0.369D+00 Coeff: -0.527D-01 0.684D+00 0.369D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.53D-06 MaxDP=4.50D-04 DE= 2.64D-06 OVMax= 1.07D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 1.00D+00 1.08D+00 4.16D-01 E= -2772.00624820864 Delta-E= -0.000007552462 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00624820864 IErMin= 4 ErrMin= 1.38D-05 ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 3.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.196D+00 0.178D+00 0.643D+00 Coeff: -0.168D-01 0.196D+00 0.178D+00 0.643D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=9.17D-07 MaxDP=7.85D-05 DE=-7.55D-06 OVMax= 1.26D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.42D-07 CP: 1.00D+00 1.08D+00 4.52D-01 7.53D-01 E= -2772.00624838878 Delta-E= -0.000000180140 Rises=F Damp=F DIIS: error= 6.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00624838878 IErMin= 5 ErrMin= 6.94D-06 ErrMax= 6.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-08 BMatP= 2.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-02 0.656D-01 0.817D-01 0.405D+00 0.454D+00 Coeff: -0.611D-02 0.656D-01 0.817D-01 0.405D+00 0.454D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.94D-07 MaxDP=3.49D-05 DE=-1.80D-07 OVMax= 4.35D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.19D-07 CP: 1.00D+00 1.08D+00 4.62D-01 8.24D-01 6.08D-01 E= -2772.00624843827 Delta-E= -0.000000049497 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00624843827 IErMin= 6 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-09 BMatP= 6.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-03 0.893D-03 0.149D-01 0.111D+00 0.229D+00 0.645D+00 Coeff: -0.432D-03 0.893D-03 0.149D-01 0.111D+00 0.229D+00 0.645D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=1.10D-05 DE=-4.95D-08 OVMax= 2.30D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.25D-08 CP: 1.00D+00 1.08D+00 4.64D-01 8.42D-01 6.49D-01 CP: 7.13D-01 E= -2772.00624844021 Delta-E= -0.000000001935 Rises=F Damp=F DIIS: error= 6.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00624844021 IErMin= 7 ErrMin= 6.93D-07 ErrMax= 6.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 3.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-03-0.892D-02-0.104D-02 0.201D-01 0.921D-01 0.432D+00 Coeff-Com: 0.465D+00 Coeff: 0.552D-03-0.892D-02-0.104D-02 0.201D-01 0.921D-01 0.432D+00 Coeff: 0.465D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.71D-08 MaxDP=5.69D-06 DE=-1.94D-09 OVMax= 1.25D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.72D-08 CP: 1.00D+00 1.08D+00 4.65D-01 8.42D-01 6.68D-01 CP: 7.90D-01 5.20D-01 E= -2772.00624844128 Delta-E= -0.000000001073 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00624844128 IErMin= 8 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-11 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-03-0.460D-02-0.178D-02 0.282D-03 0.254D-01 0.158D+00 Coeff-Com: 0.232D+00 0.590D+00 Coeff: 0.314D-03-0.460D-02-0.178D-02 0.282D-03 0.254D-01 0.158D+00 Coeff: 0.232D+00 0.590D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.06D-06 DE=-1.07D-09 OVMax= 2.51D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 1.08D+00 4.65D-01 8.43D-01 6.70D-01 CP: 8.01D-01 5.70D-01 8.11D-01 E= -2772.00624844143 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 4.84D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00624844143 IErMin= 9 ErrMin= 4.84D-08 ErrMax= 4.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-12 BMatP= 5.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.767D-04-0.979D-03-0.687D-03-0.283D-02-0.120D-02 0.151D-01 Coeff-Com: 0.483D-01 0.316D+00 0.626D+00 Coeff: 0.767D-04-0.979D-03-0.687D-03-0.283D-02-0.120D-02 0.151D-01 Coeff: 0.483D-01 0.316D+00 0.626D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.80D-09 MaxDP=3.03D-07 DE=-1.46D-10 OVMax= 5.17D-07 SCF Done: E(RB3LYP) = -2772.00624844 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0072 KE= 2.752228840374D+03 PE=-1.847149828281D+04 EE= 6.951907980148D+03 Leave Link 502 at Thu Oct 23 03:33:05 2014, MaxMem= 1048576000 cpu: 1215.3 (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 03:33:06 2014, MaxMem= 1048576000 cpu: 3.5 (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 03:33:06 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 03:34:00 2014, MaxMem= 1048576000 cpu: 435.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.29594398D-01 3.34531874D-01 2.79489679D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139888 -0.000041801 0.000011306 2 6 0.000262494 0.000189776 -0.000254633 3 6 -0.000039217 -0.000107950 0.000049404 4 6 0.000235961 0.000033101 0.000111344 5 6 -0.000107552 0.000001463 -0.000095746 6 1 0.000017452 0.000003703 0.000001264 7 1 -0.000082325 -0.000026803 -0.000009099 8 1 0.000033798 -0.000008018 0.000025379 9 1 0.000023125 -0.000020308 0.000022287 10 8 -0.000139349 -0.000113582 0.000111313 11 8 0.000047056 -0.000296477 -0.000009158 12 8 0.000048669 0.000032597 -0.000040688 13 1 -0.000032687 -0.000002699 0.000011964 14 8 -0.000118452 0.000062548 -0.000038872 15 1 -0.000001754 -0.000019062 0.000004093 16 6 -0.000283905 0.000100355 0.000131256 17 8 0.000210958 0.000063698 -0.000134991 18 8 0.000050431 0.000005336 0.000059845 19 6 -0.000128033 -0.000101689 -0.000013061 20 1 0.000017218 0.000022041 0.000012601 21 1 0.000009317 0.000013149 -0.000008601 22 1 0.000012408 0.000007428 -0.000007633 23 6 0.000048696 -0.000038343 -0.000072886 24 6 -0.000061987 0.000356150 -0.000179880 25 6 -0.000092442 -0.000035822 0.000073518 26 6 0.000415092 0.000077888 -0.000270799 27 6 -0.000324502 0.000344359 0.000255917 28 1 -0.000011320 -0.000033385 -0.000006823 29 1 -0.000044109 -0.000032431 0.000019276 30 1 -0.000016101 0.000008722 0.000056770 31 1 0.000020448 -0.000040605 -0.000032792 32 1 -0.000002222 -0.000023977 0.000011890 33 8 -0.000003638 -0.000263873 0.000080624 34 8 0.000112356 -0.000245406 -0.000017557 35 8 -0.000106918 -0.000030062 -0.000067823 36 1 0.000125791 0.000088154 0.000001315 37 8 -0.000166581 -0.000104547 0.000243504 38 1 0.000008647 -0.000017663 -0.000044469 39 6 0.000033387 0.000186916 0.000556650 40 8 -0.000023371 -0.000165526 -0.000020314 41 8 -0.000011283 0.000015532 -0.000351296 42 6 -0.000188462 0.000043766 0.000336479 43 1 0.000150975 -0.000110913 0.000014367 44 1 -0.000010954 0.000085159 -0.000226088 45 1 -0.000004300 -0.000020638 -0.000025492 46 6 0.000054223 0.000030123 0.000225257 47 6 -0.000109173 0.000098705 0.000050416 48 6 -0.000058471 -0.000085667 -0.000022677 49 6 0.000115291 -0.000049608 -0.000013441 50 6 -0.000174442 0.000247916 0.000020694 51 1 0.000011971 0.000027080 -0.000043919 52 1 0.000031756 -0.000004254 -0.000015095 53 1 -0.000035998 -0.000058907 0.000021384 54 1 -0.000019578 -0.000039300 0.000015228 55 1 0.000023978 -0.000033872 -0.000021111 56 8 -0.000070899 -0.000013072 -0.000182360 57 8 0.000090287 -0.000029806 -0.000028344 58 1 -0.000009858 0.000024156 0.000003031 59 8 0.000009350 0.000034841 0.000085949 60 1 0.000017281 0.000003454 -0.000036960 61 8 0.000007021 -0.000018940 -0.000029834 62 1 -0.000050497 0.000007808 0.000003339 63 6 -0.000195585 0.000022397 -0.000079775 64 8 0.000115541 -0.000103065 -0.000014186 65 8 0.000048117 -0.000017671 0.000033683 66 6 -0.000053094 0.000047378 0.000098159 67 1 0.000012508 -0.000006622 0.000045847 68 1 0.000036628 0.000025376 -0.000039323 69 1 -0.000019217 -0.000041150 -0.000025092 70 19 0.000200156 0.000092443 -0.000324533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556650 RMS 0.000119084 Leave Link 716 at Thu Oct 23 03:34:00 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 0.000562163 RMS 0.000082046 Search for a local minimum. Step number 29 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .82046D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 DE= -1.07D-05 DEPred=-7.34D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-02 DXNew= 9.6527D-01 1.5454D-01 Trust test= 1.46D+00 RLast= 5.15D-02 DXMaxT set to 5.74D-01 ITU= 1 1 1 1 1 1 0 1 1 1 -1 1 0 0 1 0 1 1 1 0 ITU= -1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00099 0.00282 0.00288 0.00508 0.00552 Eigenvalues --- 0.00596 0.00656 0.00712 0.00796 0.00960 Eigenvalues --- 0.01162 0.01203 0.01290 0.01334 0.01500 Eigenvalues --- 0.01525 0.01557 0.01574 0.01614 0.01624 Eigenvalues --- 0.01631 0.01648 0.01688 0.01801 0.01942 Eigenvalues --- 0.02076 0.02130 0.02211 0.02447 0.02589 Eigenvalues --- 0.02732 0.02843 0.03164 0.03378 0.03468 Eigenvalues --- 0.03781 0.04041 0.04167 0.04328 0.04500 Eigenvalues --- 0.04650 0.04778 0.04841 0.04860 0.04911 Eigenvalues --- 0.04961 0.05054 0.05087 0.05194 0.05343 Eigenvalues --- 0.05415 0.05451 0.05717 0.05800 0.05947 Eigenvalues --- 0.06032 0.06088 0.06403 0.06510 0.06600 Eigenvalues --- 0.06704 0.06802 0.06850 0.06923 0.07105 Eigenvalues --- 0.07170 0.07338 0.07611 0.07659 0.07783 Eigenvalues --- 0.08395 0.08718 0.09067 0.09176 0.09295 Eigenvalues --- 0.09395 0.10095 0.10108 0.10262 0.10344 Eigenvalues --- 0.10595 0.10770 0.10827 0.11021 0.11601 Eigenvalues --- 0.11843 0.12701 0.13791 0.14441 0.15050 Eigenvalues --- 0.15233 0.15416 0.15799 0.15946 0.15979 Eigenvalues --- 0.15994 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16018 0.16034 0.16044 0.16088 0.16095 Eigenvalues --- 0.16255 0.16863 0.17317 0.18074 0.18185 Eigenvalues --- 0.18318 0.19175 0.19310 0.19859 0.20035 Eigenvalues --- 0.20049 0.20346 0.20840 0.22703 0.22989 Eigenvalues --- 0.23314 0.23589 0.24538 0.24875 0.24996 Eigenvalues --- 0.25049 0.25152 0.25608 0.25801 0.26122 Eigenvalues --- 0.26447 0.26720 0.26882 0.26909 0.27330 Eigenvalues --- 0.27685 0.28680 0.29082 0.29534 0.29904 Eigenvalues --- 0.30816 0.31062 0.31335 0.31516 0.31565 Eigenvalues --- 0.31587 0.31599 0.31690 0.31777 0.31783 Eigenvalues --- 0.31925 0.32017 0.32081 0.32099 0.32786 Eigenvalues --- 0.33463 0.33708 0.33883 0.33985 0.34027 Eigenvalues --- 0.34102 0.34188 0.34194 0.34236 0.34408 Eigenvalues --- 0.34418 0.34665 0.36302 0.39378 0.40161 Eigenvalues --- 0.40346 0.41336 0.42045 0.42623 0.42771 Eigenvalues --- 0.43082 0.43452 0.43797 0.44172 0.44542 Eigenvalues --- 0.44657 0.44689 0.44925 0.45318 0.45642 Eigenvalues --- 0.45746 0.47297 0.48841 0.52338 0.54405 Eigenvalues --- 0.55809 0.57023 0.57216 0.57652 0.57806 Eigenvalues --- 0.57925 0.58048 0.58176 0.96468 0.98857 Eigenvalues --- 1.00085 1.01636 1.33736 2.75267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-4.11533014D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.03D-05 SmlDif= 1.00D-05 RMS Error= 0.2215982287D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.44449 0.04197 -0.68051 0.02679 0.16726 Iteration 1 RMS(Cart)= 0.00913028 RMS(Int)= 0.00006227 Iteration 2 RMS(Cart)= 0.00006389 RMS(Int)= 0.00003406 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003406 ITry= 1 IFail=0 DXMaxC= 6.01D-02 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53378 0.00002 -0.00012 0.00002 -0.00010 2.53368 R2 2.59774 0.00009 -0.00020 0.00001 -0.00019 2.59755 R3 2.85296 0.00003 0.00003 0.00019 0.00022 2.85317 R4 2.89463 0.00000 -0.00004 -0.00030 -0.00034 2.89429 R5 2.05578 0.00002 -0.00011 0.00003 -0.00007 2.05570 R6 2.69792 0.00015 -0.00026 0.00023 -0.00003 2.69789 R7 2.68813 -0.00017 -0.00010 -0.00052 -0.00061 2.68751 R8 2.89526 0.00004 -0.00011 -0.00001 -0.00011 2.89514 R9 2.08884 -0.00001 -0.00006 -0.00006 -0.00013 2.08872 R10 2.66442 0.00002 0.00015 0.00009 0.00024 2.66466 R11 2.84502 -0.00007 0.00013 -0.00017 -0.00004 2.84498 R12 2.07188 -0.00006 -0.00017 -0.00004 -0.00021 2.07167 R13 2.68943 0.00013 -0.00006 0.00016 0.00011 2.68953 R14 2.05268 0.00000 -0.00004 -0.00003 -0.00007 2.05260 R15 2.72175 -0.00019 -0.00014 -0.00062 -0.00076 2.72098 R16 1.83852 0.00001 0.00009 0.00004 0.00013 1.83865 R17 1.83719 0.00001 0.00006 0.00003 0.00009 1.83728 R18 2.50536 -0.00017 -0.00021 -0.00018 -0.00039 2.50497 R19 2.30769 0.00005 -0.00001 0.00004 0.00003 2.30772 R20 2.73291 0.00010 -0.00027 0.00006 -0.00021 2.73270 R21 2.06572 -0.00001 -0.00005 -0.00007 -0.00013 2.06559 R22 2.06187 -0.00001 0.00012 -0.00004 0.00008 2.06195 R23 2.05818 -0.00001 0.00002 0.00001 0.00003 2.05820 R24 2.90285 0.00004 0.00026 -0.00006 0.00020 2.90305 R25 2.07215 0.00001 -0.00022 -0.00006 -0.00028 2.07187 R26 2.70585 -0.00008 -0.00011 -0.00004 -0.00015 2.70571 R27 2.88415 0.00004 -0.00006 0.00005 -0.00002 2.88414 R28 2.89720 -0.00010 -0.00002 -0.00001 -0.00003 2.89717 R29 2.07482 0.00001 -0.00021 -0.00009 -0.00030 2.07452 R30 2.71972 -0.00025 0.00072 -0.00005 0.00067 2.72038 R31 2.64659 -0.00013 -0.00005 -0.00004 -0.00009 2.64650 R32 2.93668 -0.00017 -0.00002 -0.00034 -0.00036 2.93632 R33 2.07413 0.00002 -0.00002 0.00001 -0.00002 2.07411 R34 2.67681 0.00007 0.00010 0.00004 0.00014 2.67695 R35 2.93627 0.00013 0.00030 0.00028 0.00058 2.93685 R36 2.07543 -0.00006 -0.00007 -0.00010 -0.00017 2.07525 R37 2.68170 0.00028 -0.00025 0.00031 0.00006 2.68176 R38 2.06222 0.00002 -0.00007 0.00005 -0.00002 2.06220 R39 2.70280 -0.00017 -0.00006 -0.00004 -0.00010 2.70270 R40 1.85092 0.00009 0.00005 0.00008 0.00014 1.85106 R41 1.83290 0.00002 0.00009 0.00006 0.00015 1.83305 R42 2.55757 -0.00016 0.00013 -0.00022 -0.00004 2.55752 R43 2.28124 0.00030 -0.00012 0.00008 -0.00004 2.28120 R44 7.03690 -0.00013 0.00514 0.00147 0.00651 7.04342 R45 2.74255 -0.00002 -0.00012 -0.00017 -0.00027 2.74229 R46 5.44822 -0.00013 -0.00243 -0.00502 -0.00723 5.44099 R47 2.06115 0.00001 -0.00002 0.00003 0.00002 2.06117 R48 2.06513 -0.00001 -0.00004 -0.00003 -0.00007 2.06506 R49 2.05998 -0.00003 0.00004 -0.00005 -0.00001 2.05997 R50 7.26627 -0.00002 -0.00228 -0.00334 -0.00571 7.26057 R51 2.93911 -0.00006 -0.00008 -0.00015 -0.00024 2.93888 R52 2.07043 0.00004 -0.00008 0.00006 -0.00001 2.07042 R53 2.68610 -0.00021 0.00005 -0.00038 -0.00033 2.68577 R54 2.88760 -0.00001 0.00017 -0.00003 0.00014 2.88774 R55 2.89946 0.00007 -0.00006 0.00004 -0.00002 2.89944 R56 2.06730 -0.00002 -0.00005 -0.00005 -0.00011 2.06719 R57 2.68028 0.00001 0.00002 0.00001 0.00003 2.68031 R58 2.67214 0.00008 -0.00003 0.00006 0.00003 2.67217 R59 2.89711 0.00003 -0.00005 -0.00001 -0.00006 2.89705 R60 2.06494 -0.00003 -0.00009 -0.00007 -0.00016 2.06478 R61 2.67869 0.00000 0.00023 0.00010 0.00033 2.67901 R62 2.89689 0.00008 -0.00020 0.00020 0.00001 2.89690 R63 2.08035 -0.00006 -0.00008 -0.00013 -0.00021 2.08014 R64 2.68698 0.00003 0.00027 0.00012 0.00039 2.68737 R65 2.06543 -0.00001 -0.00014 -0.00006 -0.00020 2.06523 R66 1.83428 0.00002 0.00006 0.00004 0.00011 1.83439 R67 1.84140 0.00003 0.00008 0.00005 0.00014 1.84153 R68 1.84234 -0.00004 0.00017 0.00001 0.00018 1.84252 R69 2.53717 -0.00010 -0.00003 -0.00008 -0.00011 2.53706 R70 2.29261 -0.00001 -0.00011 -0.00007 -0.00018 2.29242 R71 2.72194 -0.00007 0.00004 -0.00008 -0.00005 2.72189 R72 2.06688 0.00002 0.00003 0.00004 0.00007 2.06695 R73 2.06649 0.00000 -0.00006 -0.00005 -0.00011 2.06637 R74 2.05944 0.00000 -0.00001 -0.00001 -0.00002 2.05942 A1 2.18466 -0.00002 0.00014 -0.00005 0.00009 2.18475 A2 2.14626 -0.00005 0.00097 -0.00003 0.00094 2.14720 A3 1.94678 0.00008 -0.00110 0.00001 -0.00110 1.94568 A4 1.95539 0.00001 0.00015 -0.00013 0.00003 1.95542 A5 1.90712 -0.00011 0.00009 -0.00008 0.00001 1.90714 A6 1.97328 0.00006 -0.00009 -0.00056 -0.00065 1.97263 A7 1.85314 -0.00001 -0.00015 0.00009 -0.00006 1.85309 A8 1.93248 -0.00011 0.00000 0.00007 0.00007 1.93255 A9 1.83427 0.00015 -0.00003 0.00070 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-1.05772 0.00001 -0.00015 -0.00044 -0.00060 -1.05832 D133 3.12576 -0.00004 -0.00012 -0.00066 -0.00078 3.12498 D134 -1.07047 -0.00001 -0.00011 -0.00031 -0.00042 -1.07089 D135 -3.13280 0.00001 -0.00024 -0.00011 -0.00035 -3.13315 D136 1.05068 -0.00003 -0.00020 -0.00033 -0.00053 1.05015 D137 1.07086 0.00001 -0.00025 0.00009 -0.00016 1.07069 D138 -1.00548 -0.00005 -0.00038 -0.00050 -0.00087 -1.00635 D139 -3.09448 -0.00012 -0.00023 -0.00046 -0.00069 -3.09516 D140 -1.52474 -0.00005 -0.00039 -0.00073 -0.00112 -1.52586 D141 1.56425 -0.00003 -0.00020 -0.00159 -0.00179 1.56246 D142 0.56427 -0.00006 -0.00051 -0.00051 -0.00103 0.56324 D143 -2.62992 -0.00004 -0.00033 -0.00137 -0.00170 -2.63162 D144 2.64236 -0.00001 -0.00056 -0.00032 -0.00089 2.64147 D145 -0.55183 0.00001 -0.00038 -0.00118 -0.00156 -0.55339 D146 2.93223 0.00000 -0.00027 -0.00044 -0.00071 2.93152 D147 0.86118 0.00000 -0.00032 -0.00067 -0.00099 0.86020 D148 -1.19875 0.00003 -0.00057 -0.00051 -0.00108 -1.19983 D149 0.90743 0.00003 -0.00025 -0.00070 -0.00096 0.90648 D150 -1.16362 0.00003 -0.00030 -0.00093 -0.00123 -1.16485 D151 3.05964 0.00005 -0.00055 -0.00077 -0.00132 3.05832 D152 -1.23888 -0.00002 -0.00031 -0.00074 -0.00105 -1.23993 D153 2.97325 -0.00001 -0.00035 -0.00097 -0.00132 2.97193 D154 0.91332 0.00001 -0.00060 -0.00081 -0.00141 0.91191 D155 -0.97537 -0.00005 0.00055 0.00038 0.00093 -0.97443 D156 -3.07004 -0.00001 0.00044 0.00033 0.00077 -3.06927 D157 1.10355 -0.00003 0.00046 0.00031 0.00077 1.10432 D158 -2.85885 0.00000 -0.00080 -0.00022 -0.00102 -2.85987 D159 -0.74859 -0.00003 -0.00075 -0.00058 -0.00133 -0.74992 D160 1.29165 0.00000 -0.00082 -0.00043 -0.00126 1.29039 D161 -0.97004 0.00005 -0.00023 0.00055 0.00033 -0.96971 D162 1.09012 0.00003 -0.00034 0.00083 0.00049 1.09061 D163 -3.09917 0.00005 -0.00058 0.00069 0.00011 -3.09906 D164 1.10421 0.00002 -0.00006 0.00074 0.00068 1.10489 D165 -3.11881 0.00001 -0.00017 0.00102 0.00084 -3.11796 D166 -1.02492 0.00003 -0.00042 0.00088 0.00046 -1.02446 D167 3.13660 0.00005 -0.00009 0.00084 0.00075 3.13736 D168 -1.08642 0.00003 -0.00020 0.00112 0.00092 -1.08550 D169 1.00747 0.00005 -0.00045 0.00098 0.00053 1.00801 D170 -0.72686 -0.00003 0.00218 -0.00070 0.00148 -0.72538 D171 1.42857 -0.00003 0.00206 -0.00076 0.00130 1.42987 D172 -2.80557 0.00000 0.00192 -0.00058 0.00134 -2.80422 D173 -1.02507 0.00002 0.00038 0.00029 0.00067 -1.02440 D174 1.01779 -0.00005 0.00030 0.00012 0.00042 1.01821 D175 3.11496 0.00000 0.00009 0.00025 0.00033 3.11529 D176 -3.09771 0.00004 0.00053 0.00016 0.00068 -3.09702 D177 -1.05485 -0.00003 0.00045 -0.00002 0.00043 -1.05441 D178 1.04232 0.00001 0.00023 0.00011 0.00034 1.04267 D179 1.09677 0.00004 0.00023 0.00023 0.00046 1.09724 D180 3.13964 -0.00003 0.00016 0.00006 0.00021 3.13985 D181 -1.04638 0.00002 -0.00006 0.00019 0.00012 -1.04626 D182 -0.75049 -0.00001 -0.00136 -0.00028 -0.00164 -0.75213 D183 -2.87548 0.00004 -0.00143 -0.00014 -0.00156 -2.87704 D184 1.33733 0.00002 -0.00169 -0.00031 -0.00200 1.33533 D185 -0.15474 -0.00010 0.00119 -0.00331 -0.00212 -0.15686 D186 3.03742 -0.00012 0.00102 -0.00248 -0.00146 3.03595 D187 -1.06920 -0.00001 -0.00084 -0.00175 -0.00260 -1.07179 D188 1.09210 -0.00002 -0.00085 -0.00170 -0.00255 1.08955 D189 -3.12742 -0.00003 -0.00067 -0.00177 -0.00244 -3.12986 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.060062 0.001800 NO RMS Displacement 0.009122 0.001200 NO Predicted change in Energy=-9.379451D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:34:00 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.718157 0.042317 1.683955 2 6 0 -3.281997 -1.464170 -0.089513 3 6 0 -4.486823 -0.847887 -0.806698 4 6 0 -4.539132 0.664896 -0.570250 5 6 0 -4.256408 0.967990 0.877065 6 1 0 -5.385931 -1.299975 -0.349628 7 1 0 -3.765786 1.124669 -1.196648 8 1 0 -4.440416 1.970697 1.251939 9 1 0 -3.234095 -2.542478 -0.224920 10 8 0 -3.407351 -1.244995 1.315646 11 8 0 -2.048390 -0.856131 -0.451552 12 8 0 -4.401589 -1.172150 -2.176336 13 1 0 -5.040971 -0.609282 -2.646490 14 8 0 -5.752704 1.222738 -1.061847 15 1 0 -6.480157 0.929186 -0.487477 16 6 0 -3.237746 0.348588 3.082169 17 8 0 -3.715224 -0.329416 4.116321 18 8 0 -2.380156 1.201978 3.248223 19 6 0 -4.782704 -1.292279 3.959686 20 1 0 -5.562759 -0.903333 3.300123 21 1 0 -4.384503 -2.229280 3.567202 22 1 0 -5.182364 -1.437946 4.962338 23 6 0 -0.385729 -0.180070 -1.967547 24 6 0 0.915734 -0.993150 -0.072548 25 6 0 0.941861 -2.277878 -0.908749 26 6 0 -0.503485 -2.603175 -1.377315 27 6 0 -1.351249 -1.323732 -1.621426 28 1 0 0.235838 -0.496407 -2.813504 29 1 0 1.284182 -3.087464 -0.251440 30 1 0 -0.397847 -3.110404 -2.345587 31 1 0 -2.060843 -1.474933 -2.436582 32 1 0 0.231701 -1.169315 0.767813 33 8 0 0.442709 0.128341 -0.841218 34 8 0 2.110276 -0.608101 0.548840 35 8 0 1.770181 -2.165647 -2.052424 36 1 0 2.673967 -2.419050 -1.772334 37 8 0 -1.193289 -3.411527 -0.436755 38 1 0 -0.826046 -4.308412 -0.477382 39 6 0 -1.155470 1.051433 -2.436849 40 8 0 -1.066977 2.121732 -1.613274 41 8 0 -1.785651 1.044360 -3.466439 42 6 0 -1.712298 3.323663 -2.108019 43 1 0 -1.395223 3.527757 -3.131487 44 1 0 -2.798509 3.206493 -2.083634 45 1 0 -1.392877 4.121875 -1.437854 46 6 0 3.719820 1.189385 0.317375 47 6 0 5.133606 0.159944 1.939004 48 6 0 4.810736 -1.234949 1.387495 49 6 0 4.394708 -1.143717 -0.085204 50 6 0 3.219154 -0.172444 -0.242412 51 1 0 4.596536 1.491817 -0.265967 52 1 0 3.975259 -1.650718 1.955793 53 1 0 5.238535 -0.748417 -0.671181 54 1 0 2.928123 -0.076433 -1.291438 55 1 0 5.224186 0.140827 3.028989 56 8 0 4.078894 1.074364 1.687698 57 8 0 6.349332 0.549157 1.330671 58 1 0 6.725679 1.294264 1.826122 59 8 0 5.894219 -2.137868 1.531028 60 1 0 6.701106 -1.640678 1.304350 61 8 0 4.044264 -2.434555 -0.568190 62 1 0 4.719271 -3.048584 -0.224684 63 6 0 2.627680 2.254620 0.229771 64 8 0 2.510718 2.971668 -0.899216 65 8 0 1.827007 2.440386 1.121969 66 6 0 3.473621 2.926611 -1.969465 67 1 0 4.456698 3.264480 -1.629220 68 1 0 3.543122 1.927332 -2.407990 69 1 0 3.095477 3.621789 -2.718726 70 19 0 -0.661863 1.682349 1.203266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1365831 0.0586622 0.0573219 Leave Link 202 at Thu Oct 23 03:34:01 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5996.0101480704 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= 70 NActive= 70 NUniq= 70 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 03:34:01 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= 668 RedAO= T EigKep= 1.02D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 647 647 647 647 648 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 03:34:02 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:34:02 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.000183 0.000311 -0.001473 Rot= 1.000000 -0.000012 -0.000040 0.000009 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= -2771.82271897453 Leave Link 401 at Thu Oct 23 03:34:14 2014, MaxMem= 1048576000 cpu: 96.6 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00575852268 DIIS: error= 4.83D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00575852268 IErMin= 1 ErrMin= 4.83D-04 ErrMax= 4.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-04 BMatP= 2.61D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.83D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.925 Goal= None Shift= 0.000 RMSDP=4.35D-05 MaxDP=3.75D-03 OVMax= 4.86D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.35D-05 CP: 1.00D+00 E= -2772.00625030619 Delta-E= -0.000491783514 Rises=F Damp=F DIIS: error= 4.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00625030619 IErMin= 2 ErrMin= 4.98D-05 ErrMax= 4.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-06 BMatP= 2.61D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-01 0.106D+01 Coeff: -0.576D-01 0.106D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=9.11D-06 MaxDP=6.99D-04 DE=-4.92D-04 OVMax= 1.54D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.68D-06 CP: 1.00D+00 1.06D+00 E= -2772.00624559300 Delta-E= 0.000004713194 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00625030619 IErMin= 2 ErrMin= 4.98D-05 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 6.47D-06 IDIUse=3 WtCom= 4.91D-01 WtEn= 5.09D-01 Coeff-Com: -0.537D-01 0.689D+00 0.364D+00 Coeff-En: 0.000D+00 0.631D+00 0.369D+00 Coeff: -0.264D-01 0.660D+00 0.367D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.98D-06 MaxDP=5.84D-04 DE= 4.71D-06 OVMax= 1.30D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.47D-06 CP: 1.00D+00 1.08D+00 3.77D-01 E= -2772.00625831425 Delta-E= -0.000012721255 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00625831425 IErMin= 4 ErrMin= 2.80D-05 ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 6.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.173D+00 0.198D+00 0.645D+00 Coeff: -0.163D-01 0.173D+00 0.198D+00 0.645D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.41D-04 DE=-1.27D-05 OVMax= 2.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.27D-07 CP: 1.00D+00 1.08D+00 4.50D-01 7.52D-01 E= -2772.00625881226 Delta-E= -0.000000498010 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00625881226 IErMin= 5 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 7.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-02 0.560D-01 0.969D-01 0.403D+00 0.450D+00 Coeff: -0.615D-02 0.560D-01 0.969D-01 0.403D+00 0.450D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.89D-07 MaxDP=5.06D-05 DE=-4.98D-07 OVMax= 5.43D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.75D-07 CP: 1.00D+00 1.08D+00 4.60D-01 8.21D-01 6.16D-01 E= -2772.00625889056 Delta-E= -0.000000078304 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00625889056 IErMin= 6 ErrMin= 2.06D-06 ErrMax= 2.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-09 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-03-0.141D-02 0.196D-01 0.113D+00 0.233D+00 0.636D+00 Coeff: -0.487D-03-0.141D-02 0.196D-01 0.113D+00 0.233D+00 0.636D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=1.41D-05 DE=-7.83D-08 OVMax= 3.35D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.08D+00 4.62D-01 8.39D-01 6.67D-01 CP: 6.90D-01 E= -2772.00625889495 Delta-E= -0.000000004384 Rises=F Damp=F DIIS: error= 8.65D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00625889495 IErMin= 7 ErrMin= 8.65D-07 ErrMax= 8.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 6.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-03-0.958D-02-0.101D-02 0.166D-01 0.880D-01 0.413D+00 Coeff-Com: 0.493D+00 Coeff: 0.573D-03-0.958D-02-0.101D-02 0.166D-01 0.880D-01 0.413D+00 Coeff: 0.493D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.95D-08 MaxDP=7.44D-06 DE=-4.38D-09 OVMax= 1.57D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.56D-08 CP: 1.00D+00 1.08D+00 4.63D-01 8.40D-01 6.79D-01 CP: 7.81D-01 5.47D-01 E= -2772.00625889653 Delta-E= -0.000000001586 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00625889653 IErMin= 8 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-11 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-03-0.483D-02-0.211D-02-0.880D-03 0.252D-01 0.158D+00 Coeff-Com: 0.256D+00 0.569D+00 Coeff: 0.334D-03-0.483D-02-0.211D-02-0.880D-03 0.252D-01 0.158D+00 Coeff: 0.256D+00 0.569D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=1.60D-06 DE=-1.59D-09 OVMax= 3.48D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.08D+00 4.63D-01 8.40D-01 6.83D-01 CP: 7.89D-01 6.02D-01 7.87D-01 E= -2772.00625889656 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 7.71D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00625889656 IErMin= 9 ErrMin= 7.71D-08 ErrMax= 7.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 9.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.664D-04-0.735D-03-0.770D-03-0.295D-02-0.225D-02 0.940D-02 Coeff-Com: 0.442D-01 0.288D+00 0.665D+00 Coeff: 0.664D-04-0.735D-03-0.770D-03-0.295D-02-0.225D-02 0.940D-02 Coeff: 0.442D-01 0.288D+00 0.665D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.02D-09 MaxDP=4.61D-07 DE=-2.73D-11 OVMax= 9.30D-07 SCF Done: E(RB3LYP) = -2772.00625890 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0072 KE= 2.752230751949D+03 PE=-1.847280743631D+04 EE= 6.952560277392D+03 Leave Link 502 at Thu Oct 23 03:36:48 2014, MaxMem= 1048576000 cpu: 1224.0 (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 03:36:48 2014, MaxMem= 1048576000 cpu: 3.5 (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 03:36:48 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 03:37:43 2014, MaxMem= 1048576000 cpu: 434.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.16086731D-01 3.47748417D-01 2.89269752D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180775 -0.000105404 0.000056732 2 6 0.000245820 0.000142268 -0.000293979 3 6 -0.000078902 -0.000123205 -0.000040273 4 6 0.000131928 0.000005556 0.000136869 5 6 -0.000075448 0.000007966 -0.000152181 6 1 -0.000023274 0.000003726 -0.000012591 7 1 -0.000039666 0.000021750 -0.000012901 8 1 0.000013654 0.000022512 0.000039471 9 1 0.000025295 -0.000083749 0.000035422 10 8 -0.000107997 -0.000125231 0.000131600 11 8 -0.000058678 -0.000110405 0.000062436 12 8 -0.000012810 0.000109731 0.000002497 13 1 -0.000008330 -0.000062063 0.000024689 14 8 -0.000106846 0.000062381 -0.000010193 15 1 0.000036976 -0.000012090 -0.000021072 16 6 -0.000067915 0.000079181 0.000051680 17 8 0.000125682 0.000054140 -0.000006771 18 8 -0.000090779 0.000063696 0.000010380 19 6 -0.000118195 -0.000119565 -0.000055580 20 1 -0.000004187 0.000039584 0.000029477 21 1 0.000004653 0.000015252 -0.000021572 22 1 0.000026369 0.000004155 0.000005016 23 6 -0.000056417 -0.000090448 0.000063261 24 6 -0.000125623 0.000539119 -0.000266658 25 6 0.000034144 -0.000022367 0.000064092 26 6 0.000242593 0.000209829 -0.000157965 27 6 -0.000120771 0.000079186 0.000132792 28 1 0.000012309 -0.000035363 -0.000035315 29 1 -0.000021600 -0.000043991 0.000023737 30 1 -0.000012017 0.000005153 -0.000013958 31 1 -0.000030355 -0.000066840 -0.000017902 32 1 -0.000017129 -0.000026028 0.000075266 33 8 0.000066812 -0.000192910 0.000107572 34 8 0.000084233 -0.000327397 -0.000037820 35 8 -0.000043611 -0.000111073 0.000000022 36 1 0.000074220 0.000149715 -0.000037789 37 8 -0.000117122 -0.000126771 0.000225038 38 1 -0.000054691 0.000020533 -0.000068526 39 6 0.000103828 0.000027832 0.000384372 40 8 0.000056762 -0.000091981 0.000071534 41 8 -0.000013779 0.000098803 -0.000238598 42 6 -0.000263998 0.000066103 0.000267532 43 1 0.000175181 -0.000109413 0.000014281 44 1 -0.000013808 0.000071553 -0.000197943 45 1 -0.000012672 0.000024482 -0.000051636 46 6 -0.000016299 0.000149178 0.000199869 47 6 -0.000089578 0.000090803 0.000036744 48 6 0.000055486 -0.000118041 -0.000041365 49 6 0.000065015 -0.000159007 0.000002682 50 6 -0.000117663 0.000186315 0.000017257 51 1 0.000032112 -0.000018705 -0.000040163 52 1 -0.000004612 -0.000022505 0.000009652 53 1 -0.000005105 -0.000023640 -0.000019786 54 1 -0.000037702 -0.000052760 -0.000061709 55 1 0.000020054 -0.000021314 0.000015710 56 8 0.000000437 -0.000049699 -0.000087581 57 8 0.000099568 0.000072147 -0.000029375 58 1 -0.000028954 -0.000021560 -0.000014464 59 8 -0.000028996 0.000102688 0.000084493 60 1 -0.000036649 -0.000033655 -0.000029586 61 8 0.000088749 0.000032385 0.000014704 62 1 -0.000119918 0.000040687 -0.000022367 63 6 -0.000036784 -0.000100806 -0.000168495 64 8 0.000012128 -0.000042300 -0.000028262 65 8 -0.000021187 0.000069089 0.000113205 66 6 0.000010513 0.000076691 0.000107667 67 1 0.000002820 -0.000023657 0.000046166 68 1 0.000013950 -0.000018602 -0.000042040 69 1 -0.000029823 -0.000031038 -0.000020759 70 19 0.000227826 -0.000020603 -0.000306748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539119 RMS 0.000105931 Leave Link 716 at Thu Oct 23 03:37:43 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. Internal Forces: Max 0.000726494 RMS 0.000089450 Search for a local minimum. Step number 30 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .89450D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 DE= -1.05D-05 DEPred=-9.38D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.25D-02 DXNew= 9.6527D-01 2.1760D-01 Trust test= 1.11D+00 RLast= 7.25D-02 DXMaxT set to 5.74D-01 ITU= 1 1 1 1 1 1 1 0 1 1 1 -1 1 0 0 1 0 1 1 1 ITU= 0 -1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00277 0.00287 0.00506 0.00549 Eigenvalues --- 0.00597 0.00656 0.00718 0.00761 0.00956 Eigenvalues --- 0.01202 0.01218 0.01298 0.01332 0.01471 Eigenvalues --- 0.01509 0.01551 0.01558 0.01612 0.01624 Eigenvalues --- 0.01629 0.01648 0.01691 0.01801 0.01942 Eigenvalues --- 0.02011 0.02125 0.02180 0.02369 0.02584 Eigenvalues --- 0.02727 0.02852 0.03170 0.03414 0.03479 Eigenvalues --- 0.03658 0.04043 0.04168 0.04331 0.04504 Eigenvalues --- 0.04656 0.04755 0.04829 0.04854 0.04908 Eigenvalues --- 0.04937 0.05038 0.05101 0.05197 0.05343 Eigenvalues --- 0.05412 0.05454 0.05734 0.05815 0.05949 Eigenvalues --- 0.06031 0.06066 0.06382 0.06511 0.06597 Eigenvalues --- 0.06794 0.06803 0.06869 0.06963 0.07099 Eigenvalues --- 0.07177 0.07329 0.07576 0.07685 0.07791 Eigenvalues --- 0.08357 0.08697 0.08970 0.09182 0.09318 Eigenvalues --- 0.09377 0.10087 0.10116 0.10244 0.10342 Eigenvalues --- 0.10540 0.10674 0.10827 0.10873 0.11646 Eigenvalues --- 0.11883 0.12785 0.13795 0.14555 0.15018 Eigenvalues --- 0.15282 0.15403 0.15815 0.15912 0.15950 Eigenvalues --- 0.15992 0.16000 0.16003 0.16004 0.16007 Eigenvalues --- 0.16016 0.16036 0.16045 0.16086 0.16093 Eigenvalues --- 0.16262 0.16904 0.17315 0.17988 0.18214 Eigenvalues --- 0.18407 0.19118 0.19302 0.19787 0.19996 Eigenvalues --- 0.20064 0.20334 0.20978 0.22733 0.22874 Eigenvalues --- 0.23335 0.23592 0.24524 0.24893 0.24987 Eigenvalues --- 0.25031 0.25083 0.25670 0.25810 0.26074 Eigenvalues --- 0.26490 0.26710 0.26783 0.26917 0.27283 Eigenvalues --- 0.27590 0.28921 0.29383 0.29583 0.30221 Eigenvalues --- 0.30896 0.31147 0.31356 0.31516 0.31565 Eigenvalues --- 0.31576 0.31596 0.31689 0.31764 0.31788 Eigenvalues --- 0.31893 0.32014 0.32082 0.32091 0.33364 Eigenvalues --- 0.33473 0.33713 0.33924 0.33980 0.34027 Eigenvalues --- 0.34140 0.34189 0.34224 0.34402 0.34413 Eigenvalues --- 0.34549 0.35890 0.36349 0.39487 0.40134 Eigenvalues --- 0.40172 0.41555 0.41775 0.42698 0.42772 Eigenvalues --- 0.42982 0.43509 0.43926 0.44165 0.44402 Eigenvalues --- 0.44672 0.44709 0.44858 0.45414 0.45604 Eigenvalues --- 0.45746 0.47385 0.50042 0.52159 0.54442 Eigenvalues --- 0.55795 0.56909 0.57531 0.57667 0.57815 Eigenvalues --- 0.58046 0.58171 0.58850 0.96050 0.99288 Eigenvalues --- 0.99697 1.01566 1.35904 2.72793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-4.21354778D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.07D-05 SmlDif= 1.00D-05 RMS Error= 0.1813487874D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.42001 -0.10202 -0.65501 0.19311 0.14390 Iteration 1 RMS(Cart)= 0.00381290 RMS(Int)= 0.00002498 Iteration 2 RMS(Cart)= 0.00003376 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000848 ITry= 1 IFail=0 DXMaxC= 2.44D-02 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53368 0.00006 0.00004 -0.00005 -0.00001 2.53367 R2 2.59755 0.00010 -0.00004 0.00003 -0.00001 2.59754 R3 2.85317 0.00001 0.00017 -0.00015 0.00002 2.85319 R4 2.89429 0.00011 -0.00016 0.00032 0.00017 2.89445 R5 2.05570 0.00008 0.00003 -0.00005 -0.00002 2.05568 R6 2.69789 0.00018 0.00001 0.00015 0.00016 2.69805 R7 2.68751 -0.00008 -0.00055 -0.00001 -0.00056 2.68695 R8 2.89514 0.00005 0.00008 -0.00002 0.00006 2.89520 R9 2.08872 0.00001 -0.00005 -0.00004 -0.00009 2.08862 R10 2.66466 -0.00004 0.00013 0.00010 0.00023 2.66489 R11 2.84498 -0.00010 -0.00010 -0.00013 -0.00023 2.84475 R12 2.07167 -0.00001 -0.00009 -0.00006 -0.00015 2.07151 R13 2.68953 0.00009 0.00014 0.00018 0.00032 2.68985 R14 2.05260 0.00003 -0.00001 0.00000 -0.00002 2.05259 R15 2.72098 -0.00006 -0.00057 -0.00015 -0.00072 2.72026 R16 1.83865 -0.00004 0.00002 0.00005 0.00007 1.83872 R17 1.83728 -0.00004 0.00000 0.00003 0.00003 1.83731 R18 2.50497 -0.00005 -0.00027 -0.00009 -0.00036 2.50461 R19 2.30772 -0.00002 0.00003 0.00003 0.00006 2.30778 R20 2.73270 0.00011 0.00001 0.00008 0.00008 2.73278 R21 2.06559 0.00000 -0.00005 -0.00002 -0.00008 2.06551 R22 2.06195 -0.00001 -0.00001 0.00003 0.00002 2.06197 R23 2.05820 -0.00001 0.00000 0.00000 -0.00001 2.05820 R24 2.90305 0.00011 0.00011 0.00008 0.00020 2.90324 R25 2.07187 0.00004 -0.00006 -0.00010 -0.00016 2.07170 R26 2.70571 -0.00004 -0.00010 0.00001 -0.00009 2.70561 R27 2.88414 -0.00006 -0.00004 -0.00009 -0.00013 2.88401 R28 2.89717 -0.00006 -0.00001 0.00015 0.00015 2.89732 R29 2.07452 0.00007 -0.00011 0.00003 -0.00008 2.07444 R30 2.72038 -0.00034 -0.00005 -0.00013 -0.00018 2.72020 R31 2.64650 -0.00015 -0.00007 0.00005 -0.00001 2.64649 R32 2.93632 -0.00005 -0.00026 -0.00023 -0.00049 2.93583 R33 2.07411 0.00004 0.00003 0.00003 0.00006 2.07417 R34 2.67695 0.00005 0.00009 0.00005 0.00015 2.67710 R35 2.93685 -0.00003 0.00046 0.00034 0.00080 2.93765 R36 2.07525 0.00001 -0.00013 -0.00004 -0.00017 2.07508 R37 2.68176 0.00025 0.00035 0.00014 0.00049 2.68225 R38 2.06220 0.00004 0.00003 -0.00005 -0.00002 2.06217 R39 2.70270 -0.00013 -0.00016 -0.00001 -0.00017 2.70253 R40 1.85106 0.00002 0.00006 0.00010 0.00016 1.85122 R41 1.83305 -0.00004 0.00004 0.00004 0.00008 1.83313 R42 2.55752 -0.00004 -0.00014 -0.00009 -0.00022 2.55730 R43 2.28120 0.00021 0.00013 0.00001 0.00014 2.28134 R44 7.04342 -0.00020 0.00065 -0.00200 -0.00137 7.04205 R45 2.74229 -0.00002 -0.00015 0.00001 -0.00013 2.74216 R46 5.44099 -0.00013 -0.00339 -0.00599 -0.00934 5.43165 R47 2.06117 0.00002 0.00003 0.00003 0.00005 2.06122 R48 2.06506 0.00000 -0.00002 -0.00003 -0.00006 2.06501 R49 2.05997 -0.00002 -0.00003 -0.00002 -0.00005 2.05992 R50 7.26057 0.00009 -0.00227 -0.00447 -0.00677 7.25379 R51 2.93888 0.00002 -0.00018 0.00013 -0.00005 2.93883 R52 2.07042 0.00004 0.00005 -0.00003 0.00002 2.07045 R53 2.68577 -0.00011 -0.00032 -0.00015 -0.00046 2.68531 R54 2.88774 -0.00002 0.00001 0.00006 0.00008 2.88782 R55 2.89944 0.00011 0.00016 0.00004 0.00020 2.89964 R56 2.06719 0.00002 -0.00004 -0.00002 -0.00006 2.06713 R57 2.68031 -0.00002 -0.00003 -0.00008 -0.00011 2.68020 R58 2.67217 0.00009 0.00009 0.00007 0.00016 2.67233 R59 2.89705 0.00006 0.00001 -0.00001 0.00000 2.89704 R60 2.06478 0.00002 -0.00007 -0.00005 -0.00011 2.06467 R61 2.67901 -0.00009 0.00013 -0.00006 0.00007 2.67909 R62 2.89690 0.00007 0.00024 0.00006 0.00029 2.89720 R63 2.08014 0.00000 -0.00014 -0.00002 -0.00015 2.07998 R64 2.68737 -0.00006 0.00018 0.00001 0.00019 2.68755 R65 2.06523 0.00006 0.00000 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D133 3.12498 -0.00001 -0.00066 0.00037 -0.00029 3.12470 D134 -1.07089 -0.00002 -0.00081 -0.00012 -0.00093 -1.07182 D135 -3.13315 0.00001 -0.00056 -0.00014 -0.00070 -3.13385 D136 1.05015 -0.00003 -0.00067 -0.00016 -0.00082 1.04933 D137 1.07069 0.00000 -0.00005 0.00001 -0.00004 1.07065 D138 -1.00635 0.00001 -0.00018 0.00026 0.00008 -1.00627 D139 -3.09516 -0.00007 -0.00023 0.00016 -0.00007 -3.09523 D140 -1.52586 -0.00001 0.00216 0.00073 0.00289 -1.52297 D141 1.56246 0.00003 0.00216 0.00069 0.00285 1.56531 D142 0.56324 -0.00005 0.00181 0.00041 0.00222 0.56547 D143 -2.63162 -0.00001 0.00181 0.00037 0.00218 -2.62944 D144 2.64147 0.00000 0.00217 0.00042 0.00258 2.64406 D145 -0.55339 0.00004 0.00216 0.00038 0.00254 -0.55085 D146 2.93152 0.00000 0.00023 0.00012 0.00035 2.93187 D147 0.86020 0.00000 0.00025 0.00001 0.00026 0.86045 D148 -1.19983 0.00003 0.00027 0.00014 0.00040 -1.19943 D149 0.90648 0.00003 -0.00001 0.00001 0.00000 0.90647 D150 -1.16485 0.00002 0.00000 -0.00010 -0.00010 -1.16495 D151 3.05832 0.00006 0.00002 0.00002 0.00005 3.05836 D152 -1.23993 0.00001 0.00000 0.00008 0.00008 -1.23985 D153 2.97193 0.00001 0.00001 -0.00003 -0.00002 2.97192 D154 0.91191 0.00004 0.00003 0.00010 0.00013 0.91204 D155 -0.97443 -0.00004 0.00034 -0.00027 0.00007 -0.97436 D156 -3.06927 0.00000 0.00026 -0.00029 -0.00003 -3.06930 D157 1.10432 0.00001 0.00025 -0.00028 -0.00004 1.10429 D158 -2.85987 0.00000 -0.00047 -0.00070 -0.00117 -2.86104 D159 -0.74992 -0.00001 -0.00072 -0.00078 -0.00149 -0.75141 D160 1.29039 -0.00001 -0.00057 -0.00074 -0.00131 1.28908 D161 -0.96971 0.00003 -0.00034 0.00059 0.00024 -0.96947 D162 1.09061 0.00002 -0.00031 0.00096 0.00065 1.09127 D163 -3.09906 0.00006 -0.00043 0.00106 0.00063 -3.09843 D164 1.10489 0.00001 -0.00026 0.00066 0.00040 1.10529 D165 -3.11796 0.00000 -0.00023 0.00104 0.00081 -3.11715 D166 -1.02446 0.00004 -0.00035 0.00114 0.00079 -1.02367 D167 3.13736 0.00002 -0.00014 0.00063 0.00049 3.13784 D168 -1.08550 0.00001 -0.00011 0.00101 0.00090 -1.08460 D169 1.00801 0.00005 -0.00023 0.00111 0.00088 1.00889 D170 -0.72538 -0.00004 -0.00009 -0.00008 -0.00017 -0.72555 D171 1.42987 -0.00003 -0.00025 0.00000 -0.00025 1.42962 D172 -2.80422 0.00000 -0.00015 0.00003 -0.00012 -2.80435 D173 -1.02440 -0.00003 0.00066 -0.00104 -0.00038 -1.02478 D174 1.01821 -0.00004 0.00063 -0.00074 -0.00011 1.01810 D175 3.11529 -0.00001 0.00060 -0.00063 -0.00003 3.11526 D176 -3.09702 -0.00001 0.00081 -0.00136 -0.00055 -3.09757 D177 -1.05441 -0.00002 0.00078 -0.00106 -0.00028 -1.05469 D178 1.04267 0.00001 0.00075 -0.00095 -0.00020 1.04247 D179 1.09724 0.00001 0.00077 -0.00136 -0.00059 1.09665 D180 3.13985 -0.00001 0.00073 -0.00105 -0.00032 3.13953 D181 -1.04626 0.00003 0.00070 -0.00095 -0.00024 -1.04650 D182 -0.75213 0.00000 -0.00057 0.00037 -0.00020 -0.75234 D183 -2.87704 0.00004 -0.00036 0.00054 0.00018 -2.87686 D184 1.33533 0.00004 -0.00065 0.00049 -0.00016 1.33517 D185 -0.15686 -0.00005 -0.00249 -0.00142 -0.00391 -0.16077 D186 3.03595 -0.00009 -0.00248 -0.00139 -0.00387 3.03208 D187 -1.07179 0.00002 -0.00151 -0.00002 -0.00154 -1.07333 D188 1.08955 0.00000 -0.00153 -0.00007 -0.00159 1.08795 D189 -3.12986 -0.00002 -0.00153 -0.00011 -0.00164 -3.13150 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.024422 0.001800 NO RMS Displacement 0.003818 0.001200 NO Predicted change in Energy=-6.208950D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:37:43 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.720118 0.043157 1.683232 2 6 0 -3.283664 -1.462790 -0.090861 3 6 0 -4.487705 -0.845209 -0.808440 4 6 0 -4.540122 0.667380 -0.570575 5 6 0 -4.258160 0.969489 0.876970 6 1 0 -5.387154 -1.297604 -0.352466 7 1 0 -3.766569 1.127677 -1.196188 8 1 0 -4.441287 1.972149 1.252376 9 1 0 -3.236852 -2.541134 -0.226282 10 8 0 -3.410453 -1.244262 1.314355 11 8 0 -2.048928 -0.856459 -0.450747 12 8 0 -4.402245 -1.167527 -2.178645 13 1 0 -5.042825 -0.604994 -2.647646 14 8 0 -5.753655 1.225419 -1.062533 15 1 0 -6.481343 0.931330 -0.488707 16 6 0 -3.238085 0.348177 3.081170 17 8 0 -3.712426 -0.332693 4.114638 18 8 0 -2.380691 1.201860 3.246973 19 6 0 -4.779942 -1.295659 3.958476 20 1 0 -5.558692 -0.908309 3.296505 21 1 0 -4.380782 -2.233450 3.568831 22 1 0 -5.181468 -1.439033 4.960709 23 6 0 -0.384804 -0.180081 -1.965817 24 6 0 0.915938 -0.993759 -0.070497 25 6 0 0.941533 -2.278401 -0.906991 26 6 0 -0.503519 -2.603111 -1.376009 27 6 0 -1.351321 -1.323198 -1.620218 28 1 0 0.237032 -0.496939 -2.811268 29 1 0 1.283202 -3.088314 -0.249696 30 1 0 -0.398001 -3.110614 -2.344050 31 1 0 -2.060094 -1.474498 -2.436053 32 1 0 0.232366 -1.169972 0.770175 33 8 0 0.442573 0.127830 -0.838633 34 8 0 2.111062 -0.609254 0.550092 35 8 0 1.770320 -2.166671 -2.050473 36 1 0 2.674124 -2.419876 -1.769965 37 8 0 -1.193865 -3.411385 -0.435387 38 1 0 -0.824750 -4.307628 -0.474116 39 6 0 -1.152540 1.052160 -2.436250 40 8 0 -1.072690 2.119449 -1.608094 41 8 0 -1.772727 1.049014 -3.471997 42 6 0 -1.714251 3.322536 -2.104717 43 1 0 -1.384352 3.532046 -3.123053 44 1 0 -2.800448 3.203378 -2.095285 45 1 0 -1.404938 4.118057 -1.426700 46 6 0 3.719613 1.189219 0.317223 47 6 0 5.134421 0.161014 1.938179 48 6 0 4.811932 -1.234380 1.387421 49 6 0 4.395088 -1.143980 -0.085097 50 6 0 3.219083 -0.172931 -0.241832 51 1 0 4.595903 1.491527 -0.266844 52 1 0 3.977075 -1.650440 1.956301 53 1 0 5.238557 -0.749180 -0.671774 54 1 0 2.927276 -0.077292 -1.290650 55 1 0 5.225900 0.142204 3.028063 56 8 0 4.079349 1.075018 1.687187 57 8 0 6.349659 0.550422 1.328800 58 1 0 6.725476 1.296638 1.823026 59 8 0 5.896177 -2.136432 1.531029 60 1 0 6.702513 -1.638658 1.303567 61 8 0 4.044178 -2.435114 -0.567239 62 1 0 4.719331 -3.049120 -0.223994 63 6 0 2.626986 2.253945 0.228807 64 8 0 2.508042 2.967601 -0.902021 65 8 0 1.827892 2.442044 1.121839 66 6 0 3.471553 2.922980 -1.971620 67 1 0 4.452796 3.266636 -1.631780 68 1 0 3.546191 1.922582 -2.406740 69 1 0 3.090574 3.613580 -2.723670 70 19 0 -0.660766 1.684587 1.203108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1366220 0.0586633 0.0573201 Leave Link 202 at Thu Oct 23 03:37:43 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5996.0973816065 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= 70 NActive= 70 NUniq= 70 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 03:37:43 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= 668 RedAO= T EigKep= 1.02D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 651 651 651 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 03:37:45 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:37:45 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.000226 0.000442 -0.000121 Rot= 1.000000 -0.000008 0.000025 0.000030 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= -2771.82272597146 Leave Link 401 at Thu Oct 23 03:37:57 2014, MaxMem= 1048576000 cpu: 95.9 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00608757037 DIIS: error= 3.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00608757037 IErMin= 1 ErrMin= 3.24D-04 ErrMax= 3.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-05 BMatP= 9.40D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.925 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=2.71D-03 OVMax= 3.65D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.53D-05 CP: 1.00D+00 E= -2772.00626706402 Delta-E= -0.000179493647 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00626706402 IErMin= 2 ErrMin= 4.28D-05 ErrMax= 4.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-06 BMatP= 9.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-01 0.106D+01 Coeff: -0.555D-01 0.106D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.30D-06 MaxDP=5.59D-04 DE=-1.79D-04 OVMax= 1.00D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.02D-06 CP: 1.00D+00 1.07D+00 E= -2772.00626483375 Delta-E= 0.000002230263 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00626706402 IErMin= 2 ErrMin= 4.28D-05 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-06 BMatP= 2.67D-06 IDIUse=3 WtCom= 4.94D-01 WtEn= 5.06D-01 Coeff-Com: -0.559D-01 0.699D+00 0.357D+00 Coeff-En: 0.000D+00 0.650D+00 0.350D+00 Coeff: -0.276D-01 0.674D+00 0.354D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=5.26D-04 DE= 2.23D-06 OVMax= 8.17D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 1.00D+00 1.08D+00 3.30D-01 E= -2772.00627016377 Delta-E= -0.000005330015 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00627016377 IErMin= 4 ErrMin= 2.13D-05 ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-07 BMatP= 2.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.162D+00 0.190D+00 0.664D+00 Coeff: -0.160D-01 0.162D+00 0.190D+00 0.664D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.83D-07 MaxDP=9.52D-05 DE=-5.33D-06 OVMax= 1.41D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.29D-07 CP: 1.00D+00 1.09D+00 4.21D-01 7.74D-01 E= -2772.00627037063 Delta-E= -0.000000206863 Rises=F Damp=F DIIS: error= 4.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00627037063 IErMin= 5 ErrMin= 4.26D-06 ErrMax= 4.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-08 BMatP= 2.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-02 0.514D-01 0.884D-01 0.384D+00 0.482D+00 Coeff: -0.583D-02 0.514D-01 0.884D-01 0.384D+00 0.482D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=1.67D-05 DE=-2.07D-07 OVMax= 2.27D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.09D+00 4.30D-01 8.41D-01 6.33D-01 E= -2772.00627039103 Delta-E= -0.000000020402 Rises=F Damp=F DIIS: error= 6.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00627039103 IErMin= 6 ErrMin= 6.63D-07 ErrMax= 6.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 2.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-03-0.848D-02 0.786D-02 0.704D-01 0.224D+00 0.706D+00 Coeff: 0.212D-03-0.848D-02 0.786D-02 0.704D-01 0.224D+00 0.706D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.49D-08 MaxDP=5.34D-06 DE=-2.04D-08 OVMax= 1.28D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.42D-08 CP: 1.00D+00 1.09D+00 4.31D-01 8.56D-01 6.83D-01 CP: 7.46D-01 E= -2772.00627039230 Delta-E= -0.000000001262 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00627039230 IErMin= 7 ErrMin= 3.94D-07 ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-10 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.620D-03-0.971D-02-0.287D-02 0.930D-02 0.903D-01 0.415D+00 Coeff-Com: 0.498D+00 Coeff: 0.620D-03-0.971D-02-0.287D-02 0.930D-02 0.903D-01 0.415D+00 Coeff: 0.498D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.33D-08 MaxDP=3.65D-06 DE=-1.26D-09 OVMax= 7.50D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.06D-08 CP: 1.00D+00 1.09D+00 4.31D-01 8.57D-01 6.98D-01 CP: 8.09D-01 5.73D-01 E= -2772.00627039270 Delta-E= -0.000000000402 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00627039270 IErMin= 8 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 3.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-03-0.470D-02-0.245D-02-0.195D-02 0.286D-01 0.167D+00 Coeff-Com: 0.303D+00 0.510D+00 Coeff: 0.331D-03-0.470D-02-0.245D-02-0.195D-02 0.286D-01 0.167D+00 Coeff: 0.303D+00 0.510D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.05D-06 DE=-4.02D-10 OVMax= 2.30D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.78D-09 CP: 1.00D+00 1.09D+00 4.31D-01 8.58D-01 7.02D-01 CP: 8.15D-01 6.36D-01 6.51D-01 E= -2772.00627039258 Delta-E= 0.000000000122 Rises=F Damp=F DIIS: error= 4.05D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2772.00627039270 IErMin= 9 ErrMin= 4.05D-08 ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-12 BMatP= 4.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.623D-04-0.694D-03-0.711D-03-0.245D-02-0.862D-03 0.153D-01 Coeff-Com: 0.732D-01 0.274D+00 0.642D+00 Coeff: 0.623D-04-0.694D-03-0.711D-03-0.245D-02-0.862D-03 0.153D-01 Coeff: 0.732D-01 0.274D+00 0.642D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.57D-09 MaxDP=3.55D-07 DE= 1.22D-10 OVMax= 5.84D-07 SCF Done: E(RB3LYP) = -2772.00627039 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0072 KE= 2.752231841921D+03 PE=-1.847297333336D+04 EE= 6.952637839444D+03 Leave Link 502 at Thu Oct 23 03:40:28 2014, MaxMem= 1048576000 cpu: 1202.0 (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 03:40:28 2014, MaxMem= 1048576000 cpu: 3.5 (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 03:40:28 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 03:41:23 2014, MaxMem= 1048576000 cpu: 434.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.13310219D-01 3.49408964D-01 2.93178911D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168042 -0.000070448 0.000069540 2 6 0.000163955 0.000018423 -0.000168562 3 6 -0.000062984 -0.000077267 -0.000127282 4 6 -0.000002759 -0.000019628 0.000140581 5 6 -0.000003680 -0.000001844 -0.000127188 6 1 -0.000027329 -0.000011400 0.000008006 7 1 0.000020300 0.000060718 -0.000025683 8 1 0.000012349 0.000027070 0.000029145 9 1 0.000020307 -0.000123109 -0.000015192 10 8 -0.000089162 -0.000127300 0.000082450 11 8 -0.000051486 0.000121857 0.000028756 12 8 0.000040519 0.000109596 0.000062180 13 1 0.000012689 -0.000078512 0.000035369 14 8 -0.000048592 0.000025514 0.000000016 15 1 0.000050654 -0.000000616 -0.000022350 16 6 0.000074515 0.000053078 -0.000112285 17 8 0.000019580 0.000048489 0.000133306 18 8 -0.000136676 0.000083397 0.000032588 19 6 -0.000064153 -0.000128043 -0.000058974 20 1 -0.000020440 0.000041409 0.000030652 21 1 -0.000023455 0.000017895 -0.000015302 22 1 0.000031684 0.000003894 0.000015197 23 6 -0.000231889 -0.000116283 0.000171568 24 6 -0.000119187 0.000451557 -0.000318762 25 6 0.000131106 -0.000022546 0.000036207 26 6 -0.000011256 0.000187011 -0.000026236 27 6 0.000055596 -0.000163257 0.000039756 28 1 0.000039607 -0.000037560 -0.000031783 29 1 -0.000006112 -0.000023321 0.000026954 30 1 0.000002909 0.000009076 -0.000068528 31 1 -0.000073258 -0.000049909 -0.000031382 32 1 -0.000026458 -0.000025871 0.000095734 33 8 0.000100457 -0.000113661 0.000094772 34 8 0.000036163 -0.000263854 0.000025097 35 8 -0.000044409 -0.000095067 0.000051113 36 1 0.000013266 0.000155077 -0.000054257 37 8 -0.000062914 -0.000028381 0.000142029 38 1 -0.000090882 0.000037928 -0.000075743 39 6 0.000234637 0.000076563 -0.000046055 40 8 0.000032330 -0.000046010 0.000259515 41 8 -0.000051531 0.000001276 -0.000044028 42 6 -0.000266919 0.000070434 0.000133595 43 1 0.000168876 -0.000064113 0.000027712 44 1 -0.000007046 0.000043767 -0.000143122 45 1 -0.000014864 0.000038871 -0.000043331 46 6 -0.000081428 0.000159238 0.000072537 47 6 -0.000034667 0.000044418 0.000005551 48 6 0.000125050 -0.000083109 -0.000033325 49 6 -0.000015373 -0.000190474 0.000023699 50 6 -0.000022071 0.000088127 -0.000017326 51 1 0.000041060 -0.000004712 -0.000032195 52 1 -0.000036909 -0.000024756 0.000031213 53 1 0.000008390 0.000015085 -0.000043039 54 1 -0.000021322 -0.000054617 -0.000073400 55 1 0.000006400 -0.000005387 0.000035409 56 8 -0.000009576 -0.000047329 -0.000006882 57 8 0.000067128 0.000088189 -0.000014712 58 1 -0.000028042 -0.000043348 -0.000012096 59 8 -0.000047397 0.000131410 0.000050933 60 1 -0.000044151 -0.000058590 -0.000023658 61 8 0.000134126 0.000063405 0.000056871 62 1 -0.000117270 0.000045706 -0.000028037 63 6 0.000158307 -0.000140463 -0.000127740 64 8 -0.000054404 0.000003145 -0.000059990 65 8 -0.000114786 0.000049579 0.000174198 66 6 0.000061505 0.000072374 0.000046248 67 1 -0.000005051 -0.000026948 0.000020478 68 1 -0.000005358 -0.000020563 -0.000024643 69 1 -0.000014967 -0.000008882 -0.000011240 70 19 0.000158708 -0.000046398 -0.000224649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451557 RMS 0.000092233 Leave Link 716 at Thu Oct 23 03:41:23 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 0.000713751 RMS 0.000076050 Search for a local minimum. Step number 31 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .76050D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 DE= -1.15D-05 DEPred=-6.21D-06 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 9.6527D-01 1.4239D-01 Trust test= 1.85D+00 RLast= 4.75D-02 DXMaxT set to 5.74D-01 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 0 0 1 0 1 1 ITU= 1 0 -1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00269 0.00285 0.00510 0.00538 Eigenvalues --- 0.00597 0.00628 0.00718 0.00762 0.00895 Eigenvalues --- 0.01142 0.01222 0.01289 0.01338 0.01427 Eigenvalues --- 0.01514 0.01545 0.01559 0.01612 0.01624 Eigenvalues --- 0.01631 0.01654 0.01694 0.01804 0.01886 Eigenvalues --- 0.01944 0.02123 0.02165 0.02326 0.02581 Eigenvalues --- 0.02750 0.02959 0.03169 0.03401 0.03483 Eigenvalues --- 0.03554 0.04057 0.04193 0.04393 0.04514 Eigenvalues --- 0.04631 0.04790 0.04797 0.04857 0.04904 Eigenvalues --- 0.04939 0.05068 0.05113 0.05193 0.05332 Eigenvalues --- 0.05409 0.05453 0.05740 0.05782 0.05942 Eigenvalues --- 0.06039 0.06057 0.06291 0.06513 0.06613 Eigenvalues --- 0.06806 0.06857 0.06896 0.07080 0.07142 Eigenvalues --- 0.07244 0.07303 0.07566 0.07754 0.07817 Eigenvalues --- 0.08379 0.08629 0.08828 0.09160 0.09263 Eigenvalues --- 0.09360 0.10046 0.10106 0.10201 0.10328 Eigenvalues --- 0.10525 0.10661 0.10826 0.10840 0.11636 Eigenvalues --- 0.12114 0.12785 0.13837 0.14521 0.15006 Eigenvalues --- 0.15254 0.15382 0.15799 0.15886 0.15950 Eigenvalues --- 0.15995 0.16000 0.16003 0.16004 0.16011 Eigenvalues --- 0.16017 0.16037 0.16049 0.16069 0.16153 Eigenvalues --- 0.16267 0.16973 0.17181 0.18052 0.18239 Eigenvalues --- 0.18393 0.19106 0.19355 0.19914 0.19976 Eigenvalues --- 0.20085 0.20331 0.21204 0.22582 0.22927 Eigenvalues --- 0.23324 0.23644 0.24501 0.24911 0.24993 Eigenvalues --- 0.25046 0.25219 0.25800 0.25924 0.26247 Eigenvalues --- 0.26578 0.26706 0.26856 0.26920 0.27262 Eigenvalues --- 0.27793 0.28999 0.29396 0.29870 0.30503 Eigenvalues --- 0.30964 0.31217 0.31401 0.31517 0.31567 Eigenvalues --- 0.31581 0.31599 0.31725 0.31745 0.31831 Eigenvalues --- 0.31931 0.32012 0.32086 0.32112 0.33310 Eigenvalues --- 0.33552 0.33778 0.33969 0.34021 0.34083 Eigenvalues --- 0.34165 0.34188 0.34311 0.34406 0.34421 Eigenvalues --- 0.34570 0.36365 0.37492 0.39414 0.39848 Eigenvalues --- 0.40161 0.41216 0.41826 0.42797 0.42861 Eigenvalues --- 0.42922 0.43525 0.43853 0.44225 0.44348 Eigenvalues --- 0.44735 0.44792 0.44953 0.45452 0.45707 Eigenvalues --- 0.45788 0.47381 0.49419 0.52256 0.54424 Eigenvalues --- 0.56536 0.56791 0.57602 0.57687 0.57822 Eigenvalues --- 0.58042 0.58169 0.59805 0.95692 0.98482 Eigenvalues --- 1.01253 1.01850 1.34793 2.65095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-3.91987148D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.20D-05 SmlDif= 1.00D-05 RMS Error= 0.2449597260D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.74182 -0.03973 -0.84266 -0.27658 0.41715 Iteration 1 RMS(Cart)= 0.00976010 RMS(Int)= 0.00011296 Iteration 2 RMS(Cart)= 0.00012769 RMS(Int)= 0.00004621 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004621 ITry= 1 IFail=0 DXMaxC= 7.15D-02 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53367 0.00004 0.00002 0.00005 0.00007 2.53374 R2 2.59754 0.00012 0.00002 -0.00004 -0.00002 2.59752 R3 2.85319 0.00002 0.00019 -0.00016 0.00003 2.85321 R4 2.89445 0.00001 -0.00009 -0.00009 -0.00019 2.89427 R5 2.05568 0.00012 0.00000 0.00011 0.00011 2.05579 R6 2.69805 0.00017 0.00030 0.00014 0.00043 2.69849 R7 2.68695 -0.00007 -0.00094 -0.00014 -0.00108 2.68588 R8 2.89520 0.00004 0.00009 0.00004 0.00013 2.89533 R9 2.08862 0.00003 -0.00013 -0.00001 -0.00014 2.08849 R10 2.66489 -0.00010 0.00029 -0.00008 0.00021 2.66509 R11 2.84475 -0.00009 -0.00032 -0.00010 -0.00042 2.84433 R12 2.07151 0.00005 -0.00020 0.00012 -0.00008 2.07143 R13 2.68985 0.00002 0.00046 -0.00009 0.00037 2.69023 R14 2.05259 0.00003 -0.00004 0.00002 -0.00002 2.05257 R15 2.72026 -0.00004 -0.00113 -0.00015 -0.00128 2.71899 R16 1.83872 -0.00007 0.00010 -0.00006 0.00004 1.83876 R17 1.83731 -0.00005 0.00005 -0.00003 0.00003 1.83734 R18 2.50461 0.00011 -0.00052 0.00019 -0.00033 2.50428 R19 2.30778 -0.00003 0.00009 0.00000 0.00009 2.30787 R20 2.73278 0.00010 0.00017 0.00000 0.00017 2.73295 R21 2.06551 0.00001 -0.00011 0.00000 -0.00011 2.06540 R22 2.06197 -0.00002 -0.00002 0.00002 0.00000 2.06197 R23 2.05820 0.00000 -0.00002 0.00003 0.00001 2.05821 R24 2.90324 0.00005 0.00012 0.00014 0.00026 2.90350 R25 2.07170 0.00006 -0.00018 -0.00002 -0.00020 2.07150 R26 2.70561 -0.00001 -0.00014 -0.00003 -0.00017 2.70544 R27 2.88401 -0.00004 -0.00010 -0.00007 -0.00017 2.88384 R28 2.89732 -0.00005 0.00011 0.00018 0.00029 2.89761 R29 2.07444 0.00009 -0.00016 0.00014 -0.00002 2.07443 R30 2.72020 -0.00029 -0.00029 -0.00035 -0.00064 2.71956 R31 2.64649 -0.00006 -0.00003 0.00008 0.00005 2.64654 R32 2.93583 0.00004 -0.00076 0.00031 -0.00044 2.93538 R33 2.07417 0.00003 0.00006 0.00003 0.00009 2.07426 R34 2.67710 -0.00001 0.00020 -0.00011 0.00009 2.67719 R35 2.93765 -0.00023 0.00105 -0.00061 0.00044 2.93809 R36 2.07508 0.00006 -0.00027 0.00011 -0.00016 2.07492 R37 2.68225 0.00012 0.00079 -0.00001 0.00079 2.68304 R38 2.06217 0.00008 0.00000 0.00016 0.00016 2.06233 R39 2.70253 -0.00002 -0.00027 0.00015 -0.00011 2.70241 R40 1.85122 -0.00004 0.00022 -0.00002 0.00020 1.85141 R41 1.83313 -0.00007 0.00012 -0.00003 0.00008 1.83321 R42 2.55730 0.00009 -0.00042 0.00045 0.00008 2.55738 R43 2.28134 0.00006 0.00026 -0.00013 0.00013 2.28147 R44 7.04205 -0.00013 -0.00234 0.00459 0.00213 7.04418 R45 2.74216 0.00003 -0.00026 0.00024 0.00003 2.74219 R46 5.43165 -0.00015 -0.01232 -0.00140 -0.01343 5.41822 R47 2.06122 0.00001 0.00007 0.00003 0.00009 2.06131 R48 2.06501 0.00000 -0.00006 -0.00007 -0.00013 2.06488 R49 2.05992 0.00000 -0.00009 0.00002 -0.00007 2.05985 R50 7.25379 0.00010 -0.00975 0.00228 -0.00761 7.24618 R51 2.93883 0.00005 -0.00017 0.00017 0.00000 2.93883 R52 2.07045 0.00005 0.00007 0.00007 0.00014 2.07058 R53 2.68531 -0.00002 -0.00075 0.00008 -0.00066 2.68465 R54 2.88782 -0.00007 0.00002 -0.00018 -0.00016 2.88766 R55 2.89964 0.00007 0.00027 0.00006 0.00033 2.89997 R56 2.06713 0.00004 -0.00011 0.00004 -0.00006 2.06707 R57 2.68020 -0.00002 -0.00009 0.00001 -0.00008 2.68012 R58 2.67233 0.00006 0.00022 0.00004 0.00027 2.67260 R59 2.89704 0.00005 0.00000 -0.00007 -0.00007 2.89697 R60 2.06467 0.00005 -0.00017 0.00009 -0.00008 2.06458 R61 2.67909 -0.00011 0.00016 -0.00017 -0.00001 2.67908 R62 2.89720 0.00004 0.00046 -0.00011 0.00035 2.89755 R63 2.07998 0.00003 -0.00027 0.00008 -0.00018 2.07980 R64 2.68755 -0.00011 0.00027 -0.00010 0.00016 2.68772 R65 2.06518 0.00007 -0.00008 0.00006 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3.12470 -0.00001 -0.00087 0.00011 -0.00076 3.12393 D134 -1.07182 -0.00001 -0.00141 -0.00058 -0.00198 -1.07380 D135 -3.13385 0.00003 -0.00090 -0.00017 -0.00107 -3.13491 D136 1.04933 -0.00001 -0.00117 -0.00020 -0.00136 1.04797 D137 1.07065 0.00001 0.00003 -0.00007 -0.00004 1.07061 D138 -1.00627 0.00001 -0.00023 0.00019 -0.00004 -1.00631 D139 -3.09523 -0.00002 -0.00033 0.00033 0.00000 -3.09523 D140 -1.52297 -0.00002 0.00293 0.00007 0.00300 -1.51997 D141 1.56531 0.00000 0.00236 0.00042 0.00278 1.56809 D142 0.56547 -0.00003 0.00233 -0.00009 0.00223 0.56770 D143 -2.62944 0.00000 0.00176 0.00025 0.00201 -2.62743 D144 2.64406 -0.00001 0.00288 -0.00017 0.00271 2.64676 D145 -0.55085 0.00002 0.00231 0.00017 0.00248 -0.54836 D146 2.93187 0.00000 0.00021 0.00044 0.00065 2.93252 D147 0.86045 -0.00001 0.00003 0.00072 0.00075 0.86120 D148 -1.19943 0.00001 0.00027 0.00080 0.00107 -1.19836 D149 0.90647 0.00002 -0.00033 0.00058 0.00025 0.90672 D150 -1.16495 0.00001 -0.00051 0.00086 0.00035 -1.16460 D151 3.05836 0.00004 -0.00027 0.00094 0.00067 3.05903 D152 -1.23985 0.00001 -0.00030 0.00064 0.00034 -1.23951 D153 2.97192 0.00000 -0.00048 0.00092 0.00043 2.97235 D154 0.91204 0.00003 -0.00025 0.00100 0.00075 0.91279 D155 -0.97436 -0.00003 0.00033 -0.00027 0.00006 -0.97430 D156 -3.06930 0.00000 0.00020 -0.00017 0.00003 -3.06927 D157 1.10429 0.00002 0.00017 -0.00021 -0.00004 1.10425 D158 -2.86104 0.00000 -0.00119 0.00019 -0.00100 -2.86204 D159 -0.75141 0.00001 -0.00178 0.00036 -0.00142 -0.75283 D160 1.28908 0.00000 -0.00146 0.00034 -0.00112 1.28796 D161 -0.96947 0.00002 0.00037 -0.00053 -0.00016 -0.96963 D162 1.09127 0.00001 0.00091 -0.00077 0.00015 1.09142 D163 -3.09843 0.00003 0.00083 -0.00042 0.00041 -3.09802 D164 1.10529 0.00001 0.00063 -0.00079 -0.00016 1.10513 D165 -3.11715 -0.00001 0.00117 -0.00103 0.00015 -3.11701 D166 -1.02367 0.00002 0.00109 -0.00068 0.00041 -1.02326 D167 3.13784 0.00000 0.00082 -0.00089 -0.00007 3.13777 D168 -1.08460 -0.00001 0.00136 -0.00113 0.00023 -1.08437 D169 1.00889 0.00001 0.00128 -0.00078 0.00049 1.00938 D170 -0.72555 -0.00004 -0.00082 -0.00096 -0.00178 -0.72733 D171 1.42962 -0.00002 -0.00097 -0.00077 -0.00174 1.42788 D172 -2.80435 -0.00001 -0.00073 -0.00088 -0.00161 -2.80596 D173 -1.02478 -0.00001 0.00004 0.00021 0.00024 -1.02453 D174 1.01810 -0.00004 0.00019 0.00014 0.00033 1.01843 D175 3.11526 0.00000 0.00036 0.00045 0.00081 3.11607 D176 -3.09757 0.00000 -0.00014 0.00029 0.00015 -3.09742 D177 -1.05469 -0.00003 0.00001 0.00023 0.00024 -1.05445 D178 1.04247 0.00000 0.00018 0.00053 0.00071 1.04318 D179 1.09665 0.00001 -0.00015 0.00033 0.00018 1.09683 D180 3.13953 -0.00002 0.00000 0.00027 0.00027 3.13980 D181 -1.04650 0.00002 0.00017 0.00057 0.00074 -1.04576 D182 -0.75234 0.00001 -0.00034 0.00010 -0.00023 -0.75257 D183 -2.87686 0.00002 0.00020 0.00019 0.00039 -2.87647 D184 1.33517 0.00003 -0.00029 0.00041 0.00012 1.33529 D185 -0.16077 -0.00002 -0.00641 -0.00014 -0.00655 -0.16732 D186 3.03208 -0.00005 -0.00586 -0.00047 -0.00632 3.02576 D187 -1.07333 0.00003 -0.00269 0.00060 -0.00208 -1.07541 D188 1.08795 0.00002 -0.00273 0.00051 -0.00221 1.08574 D189 -3.13150 0.00000 -0.00281 0.00050 -0.00231 -3.13381 Item Value Threshold Converged? Maximum Force 0.000714 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.071488 0.001800 NO RMS Displacement 0.009749 0.001200 NO Predicted change in Energy=-1.130783D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:41:23 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.715545 0.040745 1.685931 2 6 0 -3.284786 -1.460507 -0.093758 3 6 0 -4.487337 -0.837085 -0.808568 4 6 0 -4.535775 0.674746 -0.564696 5 6 0 -4.252251 0.971204 0.883480 6 1 0 -5.387785 -1.289316 -0.354583 7 1 0 -3.760952 1.135176 -1.188564 8 1 0 -4.431108 1.973314 1.262372 9 1 0 -3.241050 -2.538594 -0.232666 10 8 0 -3.410912 -1.246534 1.312453 11 8 0 -2.049181 -0.856373 -0.452102 12 8 0 -4.402350 -1.153195 -2.180361 13 1 0 -5.044721 -0.589907 -2.646036 14 8 0 -5.747924 1.237903 -1.054807 15 1 0 -6.476336 0.943700 -0.481938 16 6 0 -3.228744 0.340366 3.083399 17 8 0 -3.696551 -0.347254 4.115149 18 8 0 -2.371555 1.194271 3.249469 19 6 0 -4.766783 -1.307598 3.960600 20 1 0 -5.542770 -0.921079 3.295005 21 1 0 -4.368922 -2.247949 3.575830 22 1 0 -5.171182 -1.445638 4.962435 23 6 0 -0.385064 -0.181681 -1.969277 24 6 0 0.913224 -0.992524 -0.071703 25 6 0 0.938990 -2.278655 -0.906183 26 6 0 -0.505310 -2.603224 -1.376831 27 6 0 -1.353061 -1.323108 -1.621632 28 1 0 0.237052 -0.501684 -2.813200 29 1 0 1.279138 -3.087765 -0.247031 30 1 0 -0.399202 -3.110775 -2.344685 31 1 0 -2.062116 -1.475517 -2.437126 32 1 0 0.228819 -1.167297 0.768580 33 8 0 0.441169 0.127832 -0.841809 34 8 0 2.108114 -0.608378 0.549620 35 8 0 1.769168 -2.169272 -2.048943 36 1 0 2.673360 -2.419294 -1.766471 37 8 0 -1.197573 -3.411299 -0.436819 38 1 0 -0.826566 -4.306911 -0.473072 39 6 0 -1.148803 1.050957 -2.444850 40 8 0 -1.089205 2.113019 -1.608239 41 8 0 -1.749519 1.052294 -3.492093 42 6 0 -1.724549 3.317082 -2.110506 43 1 0 -1.367523 3.538377 -3.117185 44 1 0 -2.809775 3.191650 -2.133115 45 1 0 -1.438986 4.108005 -1.416928 46 6 0 3.716918 1.190335 0.316544 47 6 0 5.127797 0.163984 1.941359 48 6 0 4.805851 -1.232292 1.392039 49 6 0 4.392290 -1.143861 -0.081482 50 6 0 3.216809 -0.172407 -0.241446 51 1 0 4.594407 1.491280 -0.266565 52 1 0 3.969545 -1.647107 1.959615 53 1 0 5.237148 -0.750508 -0.666948 54 1 0 2.926375 -0.078395 -1.290780 55 1 0 5.217491 0.146471 3.031378 56 8 0 4.073745 1.078186 1.687074 57 8 0 6.344426 0.551942 1.333504 58 1 0 6.719162 1.299378 1.826754 59 8 0 5.889425 -2.134423 1.540109 60 1 0 6.696328 -1.637695 1.312287 61 8 0 4.041159 -2.435290 -0.562933 62 1 0 4.714838 -3.049810 -0.217843 63 6 0 2.625070 2.255328 0.223301 64 8 0 2.507906 2.964059 -0.910718 65 8 0 1.825419 2.447443 1.114909 66 6 0 3.476539 2.919621 -1.975569 67 1 0 4.453852 3.271196 -1.632390 68 1 0 3.559950 1.917639 -2.405433 69 1 0 3.094836 3.603655 -2.733230 70 19 0 -0.663064 1.689802 1.195354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1364559 0.0587734 0.0573663 Leave Link 202 at Thu Oct 23 03:41:23 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5996.9686011481 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= 70 NActive= 70 NUniq= 70 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 03:41:23 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= 668 RedAO= T EigKep= 1.01D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 651 651 651 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 03:41:25 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:41:25 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.000033 0.000651 -0.001547 Rot= 1.000000 0.000015 0.000002 0.000012 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= -2771.82268850558 Leave Link 401 at Thu Oct 23 03:41:37 2014, MaxMem= 1048576000 cpu: 96.4 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00550755323 DIIS: error= 8.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00550755323 IErMin= 1 ErrMin= 8.11D-04 ErrMax= 8.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-04 BMatP= 4.02D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.925 Goal= None Shift= 0.000 RMSDP=5.30D-05 MaxDP=5.16D-03 OVMax= 7.33D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.30D-05 CP: 1.00D+00 E= -2772.00627062535 Delta-E= -0.000763072119 Rises=F Damp=F DIIS: error= 9.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00627062535 IErMin= 2 ErrMin= 9.55D-05 ErrMax= 9.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 4.02D-04 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= 0.209 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.06D-03 DE=-7.63D-04 OVMax= 1.86D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 1.00D+00 1.07D+00 E= -2772.00626252076 Delta-E= 0.000008104586 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00627062535 IErMin= 2 ErrMin= 9.55D-05 ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 1.05D-05 IDIUse=3 WtCom= 4.12D-01 WtEn= 5.88D-01 Coeff-Com: -0.554D-01 0.698D+00 0.358D+00 Coeff-En: 0.000D+00 0.641D+00 0.359D+00 Coeff: -0.229D-01 0.665D+00 0.358D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=1.01D-03 DE= 8.10D-06 OVMax= 1.55D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.96D-06 CP: 1.00D+00 1.08D+00 3.34D-01 E= -2772.00628295737 Delta-E= -0.000020436610 Rises=F Damp=F DIIS: error= 4.65D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00628295737 IErMin= 4 ErrMin= 4.65D-05 ErrMax= 4.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.161D+00 0.198D+00 0.656D+00 Coeff: -0.158D-01 0.161D+00 0.198D+00 0.656D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=1.94D-04 DE=-2.04D-05 OVMax= 3.07D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 1.08D+00 4.32D-01 7.75D-01 E= -2772.00628386762 Delta-E= -0.000000910251 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00628386762 IErMin= 5 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-02 0.504D-01 0.957D-01 0.394D+00 0.466D+00 Coeff: -0.578D-02 0.504D-01 0.957D-01 0.394D+00 0.466D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.34D-07 MaxDP=4.24D-05 DE=-9.10D-07 OVMax= 4.82D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.99D-07 CP: 1.00D+00 1.08D+00 4.40D-01 8.38D-01 6.25D-01 E= -2772.00628396580 Delta-E= -0.000000098174 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00628396580 IErMin= 6 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-09 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-04-0.688D-02 0.117D-01 0.804D-01 0.210D+00 0.705D+00 Coeff: 0.350D-04-0.688D-02 0.117D-01 0.804D-01 0.210D+00 0.705D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.52D-05 DE=-9.82D-08 OVMax= 3.57D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.08D+00 4.41D-01 8.53D-01 6.79D-01 CP: 7.31D-01 E= -2772.00628397014 Delta-E= -0.000000004340 Rises=F Damp=F DIIS: error= 8.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00628397014 IErMin= 7 ErrMin= 8.09D-07 ErrMax= 8.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 7.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.609D-03-0.985D-02-0.218D-02 0.120D-01 0.862D-01 0.446D+00 Coeff-Com: 0.467D+00 Coeff: 0.609D-03-0.985D-02-0.218D-02 0.120D-01 0.862D-01 0.446D+00 Coeff: 0.467D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.67D-08 MaxDP=8.04D-06 DE=-4.34D-09 OVMax= 1.89D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.27D-08 CP: 1.00D+00 1.08D+00 4.42D-01 8.54D-01 6.89D-01 CP: 8.12D-01 5.25D-01 E= -2772.00628397182 Delta-E= -0.000000001681 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00628397182 IErMin= 8 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 2.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-03-0.435D-02-0.225D-02-0.191D-02 0.227D-01 0.159D+00 Coeff-Com: 0.255D+00 0.572D+00 Coeff: 0.306D-03-0.435D-02-0.225D-02-0.191D-02 0.227D-01 0.159D+00 Coeff: 0.255D+00 0.572D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=1.98D-06 DE=-1.68D-09 OVMax= 4.58D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.08D+00 4.42D-01 8.55D-01 6.92D-01 CP: 8.22D-01 5.91D-01 7.19D-01 E= -2772.00628397179 Delta-E= 0.000000000031 Rises=F Damp=F DIIS: error= 7.25D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2772.00628397182 IErMin= 9 ErrMin= 7.25D-08 ErrMax= 7.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.580D-04-0.628D-03-0.719D-03-0.255D-02-0.156D-02 0.125D-01 Coeff-Com: 0.587D-01 0.302D+00 0.632D+00 Coeff: 0.580D-04-0.628D-03-0.719D-03-0.255D-02-0.156D-02 0.125D-01 Coeff: 0.587D-01 0.302D+00 0.632D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.64D-09 MaxDP=5.77D-07 DE= 3.09D-11 OVMax= 1.25D-06 SCF Done: E(RB3LYP) = -2772.00628397 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0072 KE= 2.752233546788D+03 PE=-1.847470034102D+04 EE= 6.953491909116D+03 Leave Link 502 at Thu Oct 23 03:44:11 2014, MaxMem= 1048576000 cpu: 1226.8 (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 03:44:12 2014, MaxMem= 1048576000 cpu: 3.5 (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 03:44:12 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 03:45:06 2014, MaxMem= 1048576000 cpu: 436.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.01272950D-01 3.53440398D-01 2.97846422D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138688 -0.000063132 0.000061467 2 6 -0.000041409 -0.000078277 0.000047655 3 6 -0.000044198 -0.000012627 -0.000161532 4 6 -0.000143259 -0.000031591 0.000048617 5 6 0.000059945 -0.000009060 -0.000060627 6 1 -0.000059528 -0.000009835 -0.000014652 7 1 0.000069988 0.000084489 -0.000004145 8 1 -0.000018193 0.000034747 0.000012614 9 1 0.000015290 -0.000102396 -0.000018190 10 8 -0.000051473 -0.000118399 0.000024789 11 8 -0.000034150 0.000375967 0.000038337 12 8 -0.000005218 0.000117022 0.000092049 13 1 0.000030067 -0.000093089 0.000025412 14 8 0.000017995 -0.000033985 0.000040554 15 1 0.000051007 0.000019917 -0.000025938 16 6 0.000287346 -0.000009864 -0.000255928 17 8 -0.000146301 0.000064727 0.000266216 18 8 -0.000196072 0.000092294 0.000006720 19 6 0.000035871 -0.000095088 -0.000077139 20 1 -0.000039998 0.000041821 0.000034071 21 1 -0.000037995 0.000014856 -0.000023377 22 1 0.000034342 -0.000017378 0.000023896 23 6 -0.000344132 -0.000070969 0.000199179 24 6 -0.000140966 0.000224986 -0.000215073 25 6 0.000226835 -0.000005773 0.000003639 26 6 -0.000339599 0.000138905 0.000149579 27 6 0.000331500 -0.000426926 -0.000169680 28 1 0.000051908 -0.000023941 -0.000015787 29 1 0.000025849 -0.000003779 0.000007602 30 1 0.000036321 -0.000018071 -0.000100613 31 1 -0.000081550 -0.000004211 -0.000007984 32 1 -0.000025428 -0.000013966 0.000101045 33 8 0.000135508 0.000033662 0.000116015 34 8 -0.000034739 -0.000092496 0.000017204 35 8 0.000017367 -0.000076189 0.000104464 36 1 -0.000091640 0.000077959 -0.000057540 37 8 0.000137004 0.000059333 -0.000025249 38 1 -0.000124454 0.000049479 -0.000073091 39 6 0.000218490 -0.000081120 -0.000463495 40 8 0.000046726 0.000060221 0.000306324 41 8 -0.000017877 0.000056060 0.000222515 42 6 -0.000303116 0.000069522 -0.000042101 43 1 0.000171143 -0.000042874 0.000037949 44 1 0.000001116 0.000008900 -0.000059467 45 1 -0.000023434 0.000044107 -0.000008608 46 6 -0.000124465 0.000176093 -0.000107349 47 6 0.000048164 -0.000033335 -0.000043793 48 6 0.000173781 -0.000043074 0.000022955 49 6 -0.000065552 -0.000184051 0.000005906 50 6 0.000102542 -0.000113587 -0.000012616 51 1 0.000035856 -0.000034375 0.000020213 52 1 -0.000050173 -0.000018800 0.000052024 53 1 0.000037992 0.000043813 -0.000075758 54 1 -0.000018071 -0.000024523 -0.000080344 55 1 -0.000010267 0.000017261 0.000051987 56 8 0.000021940 -0.000053457 0.000109859 57 8 -0.000002241 0.000094458 0.000015200 58 1 -0.000028162 -0.000066615 -0.000010932 59 8 -0.000048225 0.000149114 -0.000027570 60 1 -0.000051521 -0.000073473 0.000000547 61 8 0.000155812 0.000135643 0.000097067 62 1 -0.000095455 0.000041126 -0.000015064 63 6 0.000354751 -0.000185593 -0.000068895 64 8 -0.000177195 0.000062527 -0.000057908 65 8 -0.000235874 0.000044036 0.000154791 66 6 0.000123822 0.000064919 -0.000043599 67 1 -0.000017571 -0.000024691 -0.000022248 68 1 -0.000041965 -0.000032051 0.000004770 69 1 0.000001739 0.000028171 0.000014315 70 19 0.000114762 -0.000103477 -0.000091254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463495 RMS 0.000115981 Leave Link 716 at Thu Oct 23 03:45:06 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 0.000308557 RMS 0.000070502 Search for a local minimum. Step number 32 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .70502D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 DE= -1.36D-05 DEPred=-1.13D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.52D-02 DXNew= 9.6527D-01 2.8546D-01 Trust test= 1.20D+00 RLast= 9.52D-02 DXMaxT set to 5.74D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 0 0 1 0 1 ITU= 1 1 0 -1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00259 0.00285 0.00507 0.00522 Eigenvalues --- 0.00593 0.00608 0.00713 0.00727 0.00841 Eigenvalues --- 0.01076 0.01221 0.01305 0.01336 0.01480 Eigenvalues --- 0.01513 0.01537 0.01561 0.01608 0.01624 Eigenvalues --- 0.01650 0.01657 0.01691 0.01824 0.01866 Eigenvalues --- 0.01956 0.02134 0.02163 0.02298 0.02574 Eigenvalues --- 0.02764 0.02942 0.03167 0.03428 0.03482 Eigenvalues --- 0.03534 0.04053 0.04202 0.04383 0.04500 Eigenvalues --- 0.04621 0.04788 0.04801 0.04862 0.04908 Eigenvalues --- 0.04941 0.05082 0.05120 0.05191 0.05315 Eigenvalues --- 0.05407 0.05456 0.05723 0.05781 0.05981 Eigenvalues --- 0.06054 0.06084 0.06270 0.06516 0.06615 Eigenvalues --- 0.06803 0.06860 0.06901 0.07069 0.07145 Eigenvalues --- 0.07248 0.07311 0.07589 0.07768 0.07915 Eigenvalues --- 0.08336 0.08555 0.08756 0.09156 0.09249 Eigenvalues --- 0.09377 0.10020 0.10102 0.10204 0.10327 Eigenvalues --- 0.10502 0.10704 0.10822 0.10835 0.11656 Eigenvalues --- 0.12062 0.12813 0.13723 0.14465 0.14991 Eigenvalues --- 0.15248 0.15431 0.15790 0.15932 0.15957 Eigenvalues --- 0.15996 0.16000 0.16004 0.16005 0.16013 Eigenvalues --- 0.16025 0.16038 0.16055 0.16079 0.16170 Eigenvalues --- 0.16263 0.16865 0.17220 0.18106 0.18251 Eigenvalues --- 0.18404 0.19141 0.19381 0.19860 0.19961 Eigenvalues --- 0.20119 0.20338 0.21179 0.22658 0.22956 Eigenvalues --- 0.23331 0.23657 0.24499 0.24925 0.25005 Eigenvalues --- 0.25039 0.25202 0.25822 0.25872 0.26331 Eigenvalues --- 0.26565 0.26770 0.26850 0.26950 0.27289 Eigenvalues --- 0.27927 0.28905 0.29366 0.29950 0.30440 Eigenvalues --- 0.31021 0.31251 0.31406 0.31518 0.31567 Eigenvalues --- 0.31590 0.31629 0.31687 0.31737 0.31827 Eigenvalues --- 0.31957 0.32009 0.32090 0.32103 0.33280 Eigenvalues --- 0.33541 0.33780 0.33969 0.34020 0.34082 Eigenvalues --- 0.34160 0.34189 0.34299 0.34404 0.34415 Eigenvalues --- 0.34574 0.36359 0.37495 0.39174 0.40144 Eigenvalues --- 0.40429 0.40950 0.42167 0.42756 0.42809 Eigenvalues --- 0.43006 0.43573 0.43722 0.44210 0.44486 Eigenvalues --- 0.44752 0.44837 0.45141 0.45627 0.45720 Eigenvalues --- 0.46502 0.47095 0.47935 0.52530 0.54407 Eigenvalues --- 0.56689 0.56781 0.57626 0.57715 0.57825 Eigenvalues --- 0.58036 0.58170 0.59626 0.95995 0.98339 Eigenvalues --- 1.01644 1.02296 1.35835 2.63339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-3.41298286D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.07D-05 SmlDif= 1.00D-05 RMS Error= 0.1889444439D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.34850 0.16707 -0.69864 -0.10546 0.28852 Iteration 1 RMS(Cart)= 0.00781966 RMS(Int)= 0.00007659 Iteration 2 RMS(Cart)= 0.00008396 RMS(Int)= 0.00002098 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002098 ITry= 1 IFail=0 DXMaxC= 5.49D-02 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53374 0.00003 0.00005 0.00003 0.00007 2.53381 R2 2.59752 0.00010 0.00007 0.00003 0.00009 2.59761 R3 2.85321 -0.00002 -0.00008 -0.00003 -0.00011 2.85311 R4 2.89427 0.00006 0.00013 -0.00002 0.00011 2.89438 R5 2.05579 0.00010 0.00005 0.00000 0.00005 2.05584 R6 2.69849 0.00009 0.00035 -0.00003 0.00031 2.69880 R7 2.68588 0.00013 -0.00043 0.00001 -0.00042 2.68546 R8 2.89533 0.00000 0.00011 -0.00005 0.00006 2.89538 R9 2.08849 0.00005 -0.00006 0.00000 -0.00006 2.08843 R10 2.66509 -0.00012 0.00009 -0.00006 0.00003 2.66513 R11 2.84433 -0.00007 -0.00028 -0.00011 -0.00039 2.84394 R12 2.07143 0.00009 -0.00004 0.00003 -0.00001 2.07143 R13 2.69023 -0.00007 0.00030 -0.00012 0.00018 2.69040 R14 2.05257 0.00004 0.00000 0.00000 0.00001 2.05258 R15 2.71899 0.00017 -0.00057 0.00016 -0.00041 2.71858 R16 1.83876 -0.00009 0.00002 -0.00005 -0.00003 1.83873 R17 1.83734 -0.00006 0.00001 -0.00002 -0.00001 1.83733 R18 2.50428 0.00022 -0.00015 0.00004 -0.00011 2.50417 R19 2.30787 -0.00007 0.00006 -0.00004 0.00002 2.30789 R20 2.73295 0.00004 0.00023 -0.00005 0.00018 2.73313 R21 2.06540 0.00002 -0.00003 0.00000 -0.00004 2.06537 R22 2.06197 -0.00002 -0.00003 -0.00001 -0.00004 2.06193 R23 2.05821 0.00001 -0.00001 0.00003 0.00002 2.05823 R24 2.90350 -0.00001 0.00003 -0.00003 0.00001 2.90351 R25 2.07150 0.00005 -0.00005 -0.00005 -0.00010 2.07140 R26 2.70544 0.00005 -0.00005 0.00014 0.00010 2.70554 R27 2.88384 -0.00007 -0.00009 0.00001 -0.00007 2.88377 R28 2.89761 0.00002 0.00019 -0.00002 0.00017 2.89778 R29 2.07443 0.00010 0.00007 0.00003 0.00010 2.07453 R30 2.71956 -0.00015 -0.00063 -0.00007 -0.00070 2.71887 R31 2.64654 0.00001 0.00007 0.00003 0.00010 2.64664 R32 2.93538 0.00015 -0.00033 0.00033 0.00000 2.93538 R33 2.07426 0.00002 0.00006 -0.00002 0.00004 2.07430 R34 2.67719 -0.00008 0.00005 -0.00016 -0.00011 2.67708 R35 2.93809 -0.00027 0.00033 -0.00039 -0.00006 2.93803 R36 2.07492 0.00010 -0.00009 0.00007 -0.00002 2.07490 R37 2.68304 -0.00013 0.00055 -0.00023 0.00032 2.68336 R38 2.06233 0.00006 0.00004 0.00006 0.00011 2.06244 R39 2.70241 0.00007 -0.00008 0.00016 0.00009 2.70250 R40 1.85141 -0.00012 0.00013 -0.00005 0.00008 1.85149 R41 1.83321 -0.00009 0.00003 -0.00003 0.00000 1.83321 R42 2.55738 0.00020 -0.00011 0.00029 0.00019 2.55758 R43 2.28147 -0.00018 0.00014 -0.00018 -0.00004 2.28143 R44 7.04418 -0.00009 -0.00300 0.00485 0.00182 7.04600 R45 2.74219 0.00002 0.00004 0.00015 0.00021 2.74240 R46 5.41822 -0.00011 -0.00771 -0.00048 -0.00807 5.41016 R47 2.06131 0.00001 0.00005 0.00002 0.00007 2.06139 R48 2.06488 0.00000 -0.00005 -0.00008 -0.00013 2.06474 R49 2.05985 0.00002 -0.00006 0.00003 -0.00003 2.05982 R50 7.24618 0.00015 -0.00503 0.00279 -0.00230 7.24388 R51 2.93883 0.00003 0.00007 -0.00005 0.00002 2.93885 R52 2.07058 0.00001 0.00008 -0.00004 0.00004 2.07062 R53 2.68465 0.00012 -0.00042 0.00013 -0.00028 2.68436 R54 2.88766 -0.00004 -0.00010 -0.00016 -0.00027 2.88739 R55 2.89997 0.00000 0.00021 -0.00011 0.00009 2.90006 R56 2.06707 0.00005 -0.00003 0.00001 -0.00002 2.06704 R57 2.68012 0.00000 -0.00008 0.00005 -0.00003 2.68009 R58 2.67260 -0.00002 0.00017 -0.00006 0.00011 2.67271 R59 2.89697 0.00006 -0.00001 0.00004 0.00003 2.89699 R60 2.06458 0.00007 -0.00004 0.00004 0.00000 2.06458 R61 2.67908 -0.00013 -0.00010 -0.00007 -0.00017 2.67891 R62 2.89755 0.00002 0.00027 -0.00003 0.00024 2.89780 R63 2.07980 0.00008 -0.00008 0.00005 -0.00003 2.07977 R64 2.68772 -0.00020 -0.00002 -0.00013 -0.00014 2.68757 R65 2.06516 0.00008 0.00001 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-0.00027 -1.05922 D133 3.12393 -0.00001 -0.00017 -0.00034 -0.00051 3.12342 D134 -1.07380 0.00006 -0.00098 0.00025 -0.00073 -1.07453 D135 -3.13491 0.00002 -0.00051 0.00017 -0.00034 -3.13526 D136 1.04797 0.00000 -0.00068 0.00010 -0.00058 1.04739 D137 1.07061 0.00003 0.00011 0.00039 0.00049 1.07110 D138 -1.00631 0.00003 0.00027 0.00035 0.00062 -1.00570 D139 -3.09523 -0.00002 0.00019 0.00004 0.00023 -3.09501 D140 -1.51997 -0.00001 0.00162 0.00006 0.00168 -1.51829 D141 1.56809 -0.00003 0.00157 0.00033 0.00190 1.56998 D142 0.56770 0.00001 0.00115 0.00036 0.00150 0.56920 D143 -2.62743 -0.00001 0.00109 0.00062 0.00172 -2.62571 D144 2.64676 0.00002 0.00140 0.00051 0.00191 2.64867 D145 -0.54836 -0.00001 0.00135 0.00077 0.00212 -0.54624 D146 2.93252 -0.00001 0.00046 -0.00024 0.00022 2.93274 D147 0.86120 -0.00002 0.00046 -0.00013 0.00033 0.86153 D148 -1.19836 -0.00001 0.00077 -0.00024 0.00053 -1.19783 D149 0.90672 0.00000 0.00022 -0.00017 0.00005 0.90677 D150 -1.16460 0.00000 0.00022 -0.00006 0.00016 -1.16444 D151 3.05903 0.00000 0.00053 -0.00017 0.00036 3.05938 D152 -1.23951 0.00001 0.00029 -0.00031 -0.00001 -1.23952 D153 2.97235 0.00001 0.00030 -0.00020 0.00010 2.97245 D154 0.91279 0.00001 0.00061 -0.00031 0.00030 0.91309 D155 -0.97430 -0.00003 -0.00032 -0.00017 -0.00050 -0.97479 D156 -3.06927 -0.00001 -0.00031 -0.00011 -0.00042 -3.06968 D157 1.10425 0.00001 -0.00034 -0.00012 -0.00046 1.10379 D158 -2.86204 0.00001 -0.00044 0.00037 -0.00007 -2.86211 D159 -0.75283 0.00003 -0.00070 0.00033 -0.00037 -0.75321 D160 1.28796 0.00000 -0.00052 0.00036 -0.00016 1.28780 D161 -0.96963 0.00002 0.00033 0.00010 0.00043 -0.96920 D162 1.09142 0.00001 0.00071 -0.00011 0.00060 1.09202 D163 -3.09802 0.00002 0.00098 -0.00016 0.00082 -3.09720 D164 1.10513 0.00000 0.00032 -0.00007 0.00025 1.10538 D165 -3.11701 -0.00001 0.00071 -0.00028 0.00043 -3.11658 D166 -1.02326 0.00000 0.00098 -0.00033 0.00064 -1.02262 D167 3.13777 -0.00001 0.00036 0.00002 0.00038 3.13816 D168 -1.08437 -0.00002 0.00074 -0.00018 0.00056 -1.08381 D169 1.00938 -0.00001 0.00101 -0.00024 0.00078 1.01015 D170 -0.72733 -0.00003 -0.00167 -0.00032 -0.00199 -0.72932 D171 1.42788 0.00000 -0.00157 -0.00030 -0.00187 1.42602 D172 -2.80596 -0.00001 -0.00145 -0.00029 -0.00174 -2.80769 D173 -1.02453 0.00004 -0.00055 0.00029 -0.00026 -1.02479 D174 1.01843 -0.00003 -0.00033 0.00014 -0.00019 1.01825 D175 3.11607 -0.00002 0.00003 0.00011 0.00014 3.11621 D176 -3.09742 0.00003 -0.00081 0.00041 -0.00040 -3.09782 D177 -1.05445 -0.00004 -0.00058 0.00026 -0.00033 -1.05478 D178 1.04318 -0.00003 -0.00023 0.00023 0.00000 1.04318 D179 1.09683 0.00003 -0.00070 0.00052 -0.00017 1.09666 D180 3.13980 -0.00004 -0.00047 0.00037 -0.00010 3.13970 D181 -1.04576 -0.00002 -0.00011 0.00034 0.00023 -1.04553 D182 -0.75257 0.00002 0.00064 0.00033 0.00097 -0.75160 D183 -2.87647 0.00001 0.00107 0.00008 0.00115 -2.87532 D184 1.33529 0.00003 0.00099 0.00028 0.00127 1.33657 D185 -0.16732 0.00003 -0.00416 0.00105 -0.00311 -0.17043 D186 3.02576 0.00005 -0.00411 0.00079 -0.00332 3.02244 D187 -1.07541 0.00004 -0.00066 0.00115 0.00049 -1.07492 D188 1.08574 0.00005 -0.00074 0.00122 0.00047 1.08621 D189 -3.13381 0.00003 -0.00087 0.00118 0.00032 -3.13350 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.054858 0.001800 NO RMS Displacement 0.007822 0.001200 NO Predicted change in Energy=-6.948036D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:45:07 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.713560 0.040982 1.686478 2 6 0 -3.286507 -1.457084 -0.096688 3 6 0 -4.487477 -0.829401 -0.810551 4 6 0 -4.533348 0.681820 -0.562243 5 6 0 -4.249066 0.974223 0.886394 6 1 0 -5.389200 -1.281543 -0.359097 7 1 0 -3.757261 1.142564 -1.184298 8 1 0 -4.425047 1.975952 1.267640 9 1 0 -3.244833 -2.534958 -0.238056 10 8 0 -3.412950 -1.246472 1.310169 11 8 0 -2.049887 -0.854484 -0.453240 12 8 0 -4.401426 -1.140906 -2.183349 13 1 0 -5.045487 -0.578118 -2.647258 14 8 0 -5.744308 1.248640 -1.051338 15 1 0 -6.473409 0.954461 -0.479339 16 6 0 -3.224888 0.337870 3.083814 17 8 0 -3.685808 -0.356725 4.113915 18 8 0 -2.371883 1.195760 3.250954 19 6 0 -4.755689 -1.317659 3.959725 20 1 0 -5.532531 -0.931208 3.295119 21 1 0 -4.357422 -2.257395 3.573927 22 1 0 -5.159037 -1.456585 4.961871 23 6 0 -0.383325 -0.182517 -1.969645 24 6 0 0.911952 -0.993171 -0.070132 25 6 0 0.936794 -2.280358 -0.903179 26 6 0 -0.507101 -2.602953 -1.376419 27 6 0 -1.353478 -1.322111 -1.621975 28 1 0 0.239452 -0.504924 -2.812095 29 1 0 1.274088 -3.089290 -0.242308 30 1 0 -0.399828 -3.109814 -2.344493 31 1 0 -2.062078 -1.474435 -2.437956 32 1 0 0.227326 -1.166750 0.770288 33 8 0 0.441601 0.126828 -0.841110 34 8 0 2.107479 -0.610376 0.550916 35 8 0 1.769134 -2.173903 -2.044568 36 1 0 2.673019 -2.422485 -1.759709 37 8 0 -1.202191 -3.411241 -0.438420 38 1 0 -0.832746 -4.307460 -0.475601 39 6 0 -1.142583 1.051439 -2.448838 40 8 0 -1.099699 2.108285 -1.604469 41 8 0 -1.727125 1.058124 -3.505152 42 6 0 -1.731725 3.312915 -2.109875 43 1 0 -1.352384 3.546174 -3.105676 44 1 0 -2.815130 3.180357 -2.159580 45 1 0 -1.468016 4.099237 -1.402576 46 6 0 3.714446 1.189914 0.315141 47 6 0 5.125302 0.167840 1.942257 48 6 0 4.805224 -1.229879 1.395386 49 6 0 4.392128 -1.144640 -0.078469 50 6 0 3.215856 -0.174303 -0.240623 51 1 0 4.592099 1.490434 -0.267975 52 1 0 3.969113 -1.644478 1.963407 53 1 0 5.236889 -0.751955 -0.664494 54 1 0 2.925535 -0.082576 -1.290209 55 1 0 5.214767 0.152196 3.032313 56 8 0 4.070303 1.080368 1.685978 57 8 0 6.341763 0.556100 1.334121 58 1 0 6.715290 1.304930 1.826169 59 8 0 5.889705 -2.130358 1.545981 60 1 0 6.696079 -1.633785 1.316016 61 8 0 4.041595 -2.436930 -0.557815 62 1 0 4.714566 -3.051092 -0.210888 63 6 0 2.621656 2.253470 0.218886 64 8 0 2.503502 2.958389 -0.917364 65 8 0 1.822243 2.447849 1.110247 66 6 0 3.473789 2.914150 -1.980728 67 1 0 4.449391 3.269771 -1.636860 68 1 0 3.561156 1.911345 -2.407933 69 1 0 3.090912 3.594801 -2.740836 70 19 0 -0.664241 1.687889 1.193749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1364355 0.0588422 0.0573959 Leave Link 202 at Thu Oct 23 03:45:07 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5998.0204462767 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= 70 NActive= 70 NUniq= 70 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 03:45:07 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= 668 RedAO= T EigKep= 1.01D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 651 651 651 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 03:45:08 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:45:09 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.000228 0.000345 -0.000540 Rot= 1.000000 0.000011 0.000049 0.000041 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= -2771.82266219583 Leave Link 401 at Thu Oct 23 03:45:21 2014, MaxMem= 1048576000 cpu: 96.2 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00574707823 DIIS: error= 5.95D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00574707823 IErMin= 1 ErrMin= 5.95D-04 ErrMax= 5.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-04 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.95D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.924 Goal= None Shift= 0.000 RMSDP=4.36D-05 MaxDP=4.15D-03 OVMax= 6.11D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.36D-05 CP: 1.00D+00 E= -2772.00628670956 Delta-E= -0.000539631332 Rises=F Damp=F DIIS: error= 7.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00628670956 IErMin= 2 ErrMin= 7.53D-05 ErrMax= 7.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-06 BMatP= 2.81D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.651D-01 0.107D+01 Coeff: -0.651D-01 0.107D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=8.13D-06 MaxDP=7.97D-04 DE=-5.40D-04 OVMax= 1.33D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.48D-06 CP: 1.00D+00 1.07D+00 E= -2772.00628481539 Delta-E= 0.000001894166 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00628670956 IErMin= 2 ErrMin= 7.53D-05 ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 6.40D-06 IDIUse=3 WtCom= 4.45D-01 WtEn= 5.55D-01 Coeff-Com: -0.546D-01 0.682D+00 0.372D+00 Coeff-En: 0.000D+00 0.568D+00 0.432D+00 Coeff: -0.243D-01 0.619D+00 0.405D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.95D-06 MaxDP=8.58D-04 DE= 1.89D-06 OVMax= 1.25D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.66D-06 CP: 1.00D+00 1.08D+00 2.92D-01 E= -2772.00629401882 Delta-E= -0.000009203426 Rises=F Damp=F DIIS: error= 5.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00629401882 IErMin= 4 ErrMin= 5.96D-05 ErrMax= 5.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 6.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-01 0.159D+00 0.275D+00 0.582D+00 Coeff: -0.153D-01 0.159D+00 0.275D+00 0.582D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=2.31D-04 DE=-9.20D-06 OVMax= 3.71D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.36D-07 CP: 1.00D+00 1.09D+00 4.58D-01 6.95D-01 E= -2772.00629538691 Delta-E= -0.000001368089 Rises=F Damp=F DIIS: error= 6.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00629538691 IErMin= 5 ErrMin= 6.01D-06 ErrMax= 6.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-08 BMatP= 1.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-02 0.488D-01 0.135D+00 0.332D+00 0.490D+00 Coeff: -0.542D-02 0.488D-01 0.135D+00 0.332D+00 0.490D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.24D-07 MaxDP=3.05D-05 DE=-1.37D-06 OVMax= 3.15D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.29D-07 CP: 1.00D+00 1.09D+00 4.71D-01 7.46D-01 6.25D-01 E= -2772.00629544020 Delta-E= -0.000000053293 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00629544020 IErMin= 6 ErrMin= 1.30D-06 ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-09 BMatP= 7.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.515D-03-0.112D-01 0.952D-02 0.452D-01 0.206D+00 0.750D+00 Coeff: 0.515D-03-0.112D-01 0.952D-02 0.452D-01 0.206D+00 0.750D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=7.22D-06 DE=-5.33D-08 OVMax= 1.19D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.20D-08 CP: 1.00D+00 1.09D+00 4.72D-01 7.58D-01 6.89D-01 CP: 7.81D-01 E= -2772.00629544285 Delta-E= -0.000000002648 Rises=F Damp=F DIIS: error= 3.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00629544285 IErMin= 7 ErrMin= 3.38D-07 ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-10 BMatP= 3.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.592D-03-0.915D-02-0.227D-02 0.642D-02 0.858D-01 0.414D+00 Coeff-Com: 0.504D+00 Coeff: 0.592D-03-0.915D-02-0.227D-02 0.642D-02 0.858D-01 0.414D+00 Coeff: 0.504D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.20D-08 MaxDP=3.71D-06 DE=-2.65D-09 OVMax= 7.18D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.87D-08 CP: 1.00D+00 1.09D+00 4.72D-01 7.59D-01 6.98D-01 CP: 8.29D-01 6.22D-01 E= -2772.00629544358 Delta-E= -0.000000000728 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00629544358 IErMin= 8 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-11 BMatP= 5.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-03-0.384D-02-0.230D-02-0.149D-02 0.248D-01 0.150D+00 Coeff-Com: 0.299D+00 0.534D+00 Coeff: 0.273D-03-0.384D-02-0.230D-02-0.149D-02 0.248D-01 0.150D+00 Coeff: 0.299D+00 0.534D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=1.58D-06 DE=-7.28D-10 OVMax= 2.81D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.09D+00 4.72D-01 7.59D-01 7.00D-01 CP: 8.37D-01 6.84D-01 6.76D-01 E= -2772.00629544349 Delta-E= 0.000000000085 Rises=F Damp=F DIIS: error= 8.59D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2772.00629544358 IErMin= 9 ErrMin= 8.59D-08 ErrMax= 8.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 8.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-04-0.472D-03-0.908D-03-0.215D-02-0.202D-02 0.887D-02 Coeff-Com: 0.874D-01 0.351D+00 0.558D+00 Coeff: 0.465D-04-0.472D-03-0.908D-03-0.215D-02-0.202D-02 0.887D-02 Coeff: 0.874D-01 0.351D+00 0.558D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.48D-09 MaxDP=6.91D-07 DE= 8.55D-11 OVMax= 1.11D-06 SCF Done: E(RB3LYP) = -2772.00629544 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0072 KE= 2.752235440216D+03 PE=-1.847678795147D+04 EE= 6.954525769536D+03 Leave Link 502 at Thu Oct 23 03:47:54 2014, MaxMem= 1048576000 cpu: 1221.6 (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 03:47:55 2014, MaxMem= 1048576000 cpu: 3.5 (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 03:47:55 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 03:48:49 2014, MaxMem= 1048576000 cpu: 436.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.90174453D-01 3.43612479D-01 2.98062720D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052519 -0.000057350 0.000095057 2 6 -0.000154739 -0.000134766 0.000176900 3 6 -0.000017098 0.000030772 -0.000129471 4 6 -0.000202052 -0.000030453 -0.000007229 5 6 0.000093202 -0.000003520 0.000006870 6 1 -0.000050124 -0.000012595 -0.000007355 7 1 0.000080559 0.000078188 -0.000001145 8 1 -0.000010269 0.000032538 -0.000004917 9 1 0.000007611 -0.000087307 -0.000033475 10 8 0.000005108 -0.000064687 -0.000085973 11 8 0.000015043 0.000402298 0.000035378 12 8 0.000002598 0.000077197 0.000065567 13 1 0.000030995 -0.000078854 0.000024586 14 8 0.000064477 -0.000070293 0.000053108 15 1 0.000043324 0.000031007 -0.000021838 16 6 0.000293786 -0.000020216 -0.000314447 17 8 -0.000254542 0.000049570 0.000299230 18 8 -0.000134696 0.000071053 0.000005794 19 6 0.000093198 -0.000084700 -0.000043684 20 1 -0.000046865 0.000031384 0.000039649 21 1 -0.000051318 0.000015275 -0.000024268 22 1 0.000029594 -0.000028263 0.000024488 23 6 -0.000308748 -0.000047734 0.000163984 24 6 -0.000045363 0.000041441 -0.000152508 25 6 0.000174855 0.000029153 -0.000002691 26 6 -0.000456421 0.000024286 0.000199882 27 6 0.000386931 -0.000442510 -0.000237698 28 1 0.000054982 -0.000004628 0.000001908 29 1 0.000035371 -0.000003803 -0.000001520 30 1 0.000042574 -0.000023470 -0.000103009 31 1 -0.000080519 0.000008577 -0.000005212 32 1 -0.000027733 0.000021561 0.000087044 33 8 0.000058137 0.000132730 0.000052382 34 8 -0.000045711 -0.000033758 0.000028274 35 8 0.000044783 -0.000062177 0.000119371 36 1 -0.000096784 0.000038390 -0.000079787 37 8 0.000204438 0.000115057 -0.000079818 38 1 -0.000120773 0.000047195 -0.000061971 39 6 0.000198017 -0.000094106 -0.000576281 40 8 0.000038149 0.000102349 0.000295435 41 8 -0.000010795 0.000001961 0.000284745 42 6 -0.000271009 0.000055596 -0.000111168 43 1 0.000155802 -0.000018438 0.000048542 44 1 0.000006184 0.000001438 -0.000019759 45 1 -0.000022965 0.000032512 0.000014569 46 6 -0.000143201 0.000107014 -0.000175239 47 6 0.000101086 -0.000073133 -0.000055963 48 6 0.000155879 0.000013054 0.000030044 49 6 -0.000113921 -0.000131636 -0.000002279 50 6 0.000138139 -0.000163633 -0.000007756 51 1 0.000027729 -0.000020922 0.000025696 52 1 -0.000050321 -0.000026898 0.000049965 53 1 0.000045354 0.000065036 -0.000070392 54 1 0.000009902 -0.000015236 -0.000058317 55 1 -0.000023757 0.000032988 0.000056945 56 8 0.000063126 -0.000029508 0.000163107 57 8 -0.000049080 0.000101337 0.000027288 58 1 -0.000015296 -0.000065002 -0.000013485 59 8 -0.000050348 0.000087116 -0.000058040 60 1 -0.000052618 -0.000052606 0.000017294 61 8 0.000099848 0.000115689 0.000091216 62 1 -0.000056247 0.000023087 -0.000008771 63 6 0.000393706 -0.000093360 0.000016762 64 8 -0.000191409 0.000075380 -0.000077382 65 8 -0.000212562 0.000019052 0.000115548 66 6 0.000116321 0.000035318 -0.000069697 67 1 -0.000013683 -0.000019875 -0.000042000 68 1 -0.000046556 -0.000031198 0.000026091 69 1 0.000016410 0.000046804 0.000023231 70 19 0.000047785 -0.000066767 -0.000021408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576281 RMS 0.000121474 Leave Link 716 at Thu Oct 23 03:48:49 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. Internal Forces: Max 0.000316897 RMS 0.000065544 Search for a local minimum. Step number 33 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .65544D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 DE= -1.15D-05 DEPred=-6.95D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 9.6527D-01 2.3221D-01 Trust test= 1.65D+00 RLast= 7.74D-02 DXMaxT set to 5.74D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 0 0 1 0 ITU= 1 1 1 0 -1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00049 0.00249 0.00287 0.00479 0.00514 Eigenvalues --- 0.00570 0.00602 0.00712 0.00721 0.00804 Eigenvalues --- 0.01033 0.01224 0.01332 0.01353 0.01489 Eigenvalues --- 0.01515 0.01536 0.01561 0.01595 0.01624 Eigenvalues --- 0.01647 0.01652 0.01698 0.01840 0.01870 Eigenvalues --- 0.01988 0.02159 0.02200 0.02294 0.02572 Eigenvalues --- 0.02768 0.02881 0.03165 0.03432 0.03482 Eigenvalues --- 0.03560 0.04050 0.04210 0.04325 0.04468 Eigenvalues --- 0.04633 0.04782 0.04848 0.04886 0.04917 Eigenvalues --- 0.04946 0.05102 0.05120 0.05188 0.05273 Eigenvalues --- 0.05411 0.05460 0.05668 0.05782 0.06001 Eigenvalues --- 0.06073 0.06103 0.06267 0.06525 0.06627 Eigenvalues --- 0.06786 0.06865 0.06910 0.06985 0.07131 Eigenvalues --- 0.07172 0.07324 0.07596 0.07758 0.07813 Eigenvalues --- 0.08304 0.08502 0.08737 0.09152 0.09305 Eigenvalues --- 0.09375 0.09985 0.10102 0.10184 0.10326 Eigenvalues --- 0.10489 0.10743 0.10821 0.10832 0.11666 Eigenvalues --- 0.11901 0.12817 0.13615 0.14470 0.14962 Eigenvalues --- 0.15272 0.15493 0.15801 0.15940 0.15971 Eigenvalues --- 0.15998 0.16000 0.16004 0.16006 0.16012 Eigenvalues --- 0.16031 0.16043 0.16067 0.16082 0.16228 Eigenvalues --- 0.16257 0.16805 0.17266 0.18183 0.18250 Eigenvalues --- 0.18406 0.19209 0.19383 0.19825 0.19965 Eigenvalues --- 0.20180 0.20348 0.20966 0.22707 0.22985 Eigenvalues --- 0.23321 0.23650 0.24480 0.24888 0.25022 Eigenvalues --- 0.25037 0.25149 0.25839 0.25878 0.26306 Eigenvalues --- 0.26617 0.26844 0.26867 0.26958 0.27325 Eigenvalues --- 0.27997 0.28688 0.29307 0.30057 0.30178 Eigenvalues --- 0.30988 0.31289 0.31368 0.31517 0.31566 Eigenvalues --- 0.31585 0.31618 0.31697 0.31754 0.31818 Eigenvalues --- 0.31975 0.32025 0.32087 0.32117 0.33335 Eigenvalues --- 0.33527 0.33772 0.33969 0.34018 0.34082 Eigenvalues --- 0.34149 0.34191 0.34273 0.34391 0.34412 Eigenvalues --- 0.34623 0.35560 0.36469 0.39239 0.40227 Eigenvalues --- 0.40560 0.41025 0.42399 0.42580 0.42807 Eigenvalues --- 0.43047 0.43448 0.43650 0.44198 0.44547 Eigenvalues --- 0.44733 0.44863 0.45176 0.45445 0.45715 Eigenvalues --- 0.45851 0.47528 0.47685 0.52520 0.54406 Eigenvalues --- 0.56503 0.57071 0.57627 0.57736 0.57825 Eigenvalues --- 0.58022 0.58172 0.58686 0.96408 0.98637 Eigenvalues --- 1.01930 1.02922 1.37765 2.63377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-3.43033009D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.05D-05 SmlDif= 1.00D-05 RMS Error= 0.2339372171D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.01931 -0.40206 -1.20683 0.35840 0.23119 Iteration 1 RMS(Cart)= 0.01633985 RMS(Int)= 0.00028273 Iteration 2 RMS(Cart)= 0.00029584 RMS(Int)= 0.00010524 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00010524 ITry= 1 IFail=0 DXMaxC= 1.20D-01 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53381 0.00001 0.00015 0.00004 0.00019 2.53400 R2 2.59761 0.00006 0.00013 -0.00010 0.00003 2.59764 R3 2.85311 -0.00002 -0.00015 -0.00028 -0.00044 2.85267 R4 2.89438 0.00001 -0.00002 0.00017 0.00015 2.89452 R5 2.05584 0.00009 0.00014 0.00006 0.00020 2.05604 R6 2.69880 0.00001 0.00050 -0.00008 0.00042 2.69921 R7 2.68546 0.00024 -0.00062 0.00042 -0.00020 2.68527 R8 2.89538 -0.00001 0.00013 -0.00009 0.00004 2.89542 R9 2.08843 0.00004 -0.00006 0.00001 -0.00005 2.08838 R10 2.66513 -0.00009 -0.00003 0.00000 -0.00002 2.66510 R11 2.84394 -0.00001 -0.00052 -0.00002 -0.00053 2.84340 R12 2.07143 0.00009 0.00008 0.00004 0.00012 2.07154 R13 2.69040 -0.00012 0.00020 -0.00022 -0.00002 2.69038 R14 2.05258 0.00003 0.00002 0.00004 0.00007 2.05264 R15 2.71858 0.00024 -0.00060 0.00029 -0.00031 2.71827 R16 1.83873 -0.00008 -0.00008 -0.00007 -0.00014 1.83858 R17 1.83733 -0.00005 -0.00003 -0.00004 -0.00007 1.83725 R18 2.50417 0.00032 -0.00002 0.00046 0.00044 2.50461 R19 2.30789 -0.00004 0.00003 -0.00001 0.00002 2.30790 R20 2.73313 0.00002 0.00029 -0.00010 0.00019 2.73332 R21 2.06537 0.00002 -0.00003 -0.00001 -0.00004 2.06533 R22 2.06193 -0.00002 -0.00007 -0.00001 -0.00007 2.06186 R23 2.05823 0.00002 0.00002 0.00007 0.00009 2.05832 R24 2.90351 0.00003 0.00001 0.00036 0.00037 2.90388 R25 2.07140 0.00003 -0.00006 -0.00008 -0.00014 2.07126 R26 2.70554 0.00008 0.00008 0.00012 0.00020 2.70574 R27 2.88377 -0.00003 -0.00010 -0.00010 -0.00020 2.88356 R28 2.89778 0.00006 0.00028 0.00028 0.00056 2.89834 R29 2.07453 0.00008 0.00021 0.00008 0.00029 2.07482 R30 2.71887 0.00001 -0.00115 0.00017 -0.00099 2.71788 R31 2.64664 0.00009 0.00016 0.00014 0.00030 2.64694 R32 2.93538 0.00015 0.00010 0.00028 0.00038 2.93576 R33 2.07430 0.00001 0.00007 0.00005 0.00012 2.07443 R34 2.67708 -0.00007 -0.00018 -0.00005 -0.00023 2.67685 R35 2.93803 -0.00028 -0.00039 -0.00031 -0.00071 2.93732 R36 2.07490 0.00011 0.00002 0.00016 0.00018 2.07508 R37 2.68336 -0.00023 0.00051 -0.00042 0.00009 2.68345 R38 2.06244 0.00005 0.00022 0.00010 0.00032 2.06276 R39 2.70250 0.00012 0.00014 0.00006 0.00020 2.70270 R40 1.85149 -0.00012 0.00007 -0.00004 0.00004 1.85153 R41 1.83321 -0.00009 -0.00003 -0.00006 -0.00009 1.83312 R42 2.55758 0.00023 0.00039 0.00063 0.00109 2.55867 R43 2.28143 -0.00024 -0.00003 -0.00026 -0.00029 2.28115 R44 7.04600 -0.00001 0.00247 0.00540 0.00766 7.05366 R45 2.74240 0.00004 0.00037 0.00021 0.00069 2.74308 R46 5.41016 -0.00009 -0.00933 -0.00161 -0.01032 5.39983 R47 2.06139 0.00001 0.00010 0.00002 0.00012 2.06151 R48 2.06474 -0.00001 -0.00017 -0.00010 -0.00027 2.06448 R49 2.05982 0.00003 -0.00004 0.00006 0.00001 2.05983 R50 7.24388 0.00011 -0.00173 0.00102 -0.00103 7.24285 R51 2.93885 0.00009 0.00010 0.00033 0.00043 2.93928 R52 2.07062 0.00000 0.00011 0.00001 0.00012 2.07074 R53 2.68436 0.00019 -0.00035 0.00030 -0.00005 2.68431 R54 2.88739 -0.00002 -0.00045 0.00003 -0.00042 2.88697 R55 2.90006 -0.00001 0.00018 -0.00009 0.00010 2.90016 R56 2.06704 0.00005 0.00000 0.00008 0.00008 2.06713 R57 2.68009 -0.00001 -0.00002 0.00001 -0.00001 2.68008 R58 2.67271 -0.00005 0.00018 -0.00012 0.00006 2.67277 R59 2.89699 0.00004 0.00000 0.00009 0.00008 2.89708 R60 2.06458 0.00007 0.00005 0.00009 0.00014 2.06472 R61 2.67891 -0.00010 -0.00030 -0.00014 -0.00044 2.67847 R62 2.89780 -0.00005 0.00029 -0.00018 0.00012 2.89791 R63 2.07977 0.00010 0.00000 0.00014 0.00014 2.07991 R64 2.68757 -0.00016 -0.00024 -0.00013 -0.00038 2.68720 R65 2.06520 0.00005 0.00009 -0.00001 0.00008 2.06528 R66 1.83447 -0.00006 -0.00003 -0.00005 -0.00007 1.83440 R67 1.84159 -0.00007 -0.00006 -0.00006 -0.00012 1.84147 R68 1.84231 -0.00006 -0.00021 -0.00002 -0.00023 1.84208 R69 2.53670 0.00019 -0.00003 0.00035 0.00032 2.53702 R70 2.29224 0.00023 0.00011 0.00007 0.00017 2.29241 R71 2.72157 0.00010 0.00003 0.00012 0.00015 2.72172 R72 2.06708 -0.00003 -0.00001 -0.00004 -0.00005 2.06703 R73 2.06643 0.00002 0.00007 -0.00001 0.00006 2.06648 R74 2.05941 0.00001 0.00000 0.00001 0.00001 2.05942 A1 2.18447 -0.00003 -0.00029 -0.00013 -0.00042 2.18405 A2 2.14678 -0.00021 -0.00122 -0.00073 -0.00195 2.14483 A3 1.94632 0.00024 0.00156 0.00069 0.00224 1.94856 A4 1.95574 0.00001 0.00027 0.00011 0.00039 1.95612 A5 1.90633 0.00005 0.00009 0.00038 0.00047 1.90680 A6 1.97318 -0.00011 -0.00096 -0.00049 -0.00145 1.97172 A7 1.85200 -0.00002 -0.00016 -0.00027 -0.00043 1.85157 A8 1.93285 0.00002 0.00032 0.00000 0.00031 1.93317 A9 1.83555 0.00007 0.00050 0.00031 0.00081 1.83636 A10 1.93066 -0.00002 -0.00027 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3.12342 0.00002 -0.00064 0.00125 0.00061 3.12403 D134 -1.07453 0.00001 -0.00132 0.00098 -0.00034 -1.07487 D135 -3.13526 0.00002 -0.00051 0.00075 0.00024 -3.13502 D136 1.04739 0.00002 -0.00082 0.00099 0.00016 1.04755 D137 1.07110 0.00000 0.00054 -0.00032 0.00022 1.07132 D138 -1.00570 0.00003 0.00076 -0.00008 0.00068 -1.00502 D139 -3.09501 0.00006 0.00043 0.00017 0.00060 -3.09441 D140 -1.51829 0.00001 0.00212 -0.00090 0.00123 -1.51706 D141 1.56998 -0.00003 0.00238 -0.00196 0.00042 1.57040 D142 0.56920 0.00004 0.00184 -0.00078 0.00106 0.57026 D143 -2.62571 0.00000 0.00210 -0.00184 0.00026 -2.62545 D144 2.64867 0.00001 0.00230 -0.00130 0.00100 2.64967 D145 -0.54624 -0.00003 0.00256 -0.00236 0.00019 -0.54605 D146 2.93274 -0.00001 0.00058 0.00012 0.00070 2.93344 D147 0.86153 -0.00002 0.00087 -0.00003 0.00084 0.86237 D148 -1.19783 -0.00002 0.00121 0.00008 0.00129 -1.19655 D149 0.90677 -0.00001 0.00043 0.00041 0.00083 0.90760 D150 -1.16444 -0.00002 0.00072 0.00025 0.00097 -1.16347 D151 3.05938 -0.00002 0.00105 0.00037 0.00142 3.06080 D152 -1.23952 0.00003 0.00039 0.00062 0.00101 -1.23851 D153 2.97245 0.00001 0.00069 0.00047 0.00116 2.97361 D154 0.91309 0.00001 0.00102 0.00058 0.00160 0.91469 D155 -0.97479 0.00000 -0.00073 -0.00038 -0.00110 -0.97590 D156 -3.06968 -0.00001 -0.00057 -0.00033 -0.00090 -3.07058 D157 1.10379 0.00002 -0.00065 -0.00035 -0.00099 1.10280 D158 -2.86211 0.00000 0.00024 0.00008 0.00032 -2.86179 D159 -0.75321 0.00004 -0.00007 0.00054 0.00047 -0.75274 D160 1.28780 0.00000 0.00020 0.00029 0.00049 1.28829 D161 -0.96920 -0.00001 0.00012 0.00016 0.00028 -0.96891 D162 1.09202 -0.00001 0.00021 0.00035 0.00056 1.09258 D163 -3.09720 0.00000 0.00069 0.00050 0.00119 -3.09601 D164 1.10538 -0.00001 -0.00023 0.00027 0.00004 1.10543 D165 -3.11658 -0.00001 -0.00015 0.00046 0.00032 -3.11627 D166 -1.02262 0.00000 0.00033 0.00062 0.00095 -1.02167 D167 3.13816 -0.00004 -0.00011 -0.00002 -0.00014 3.13802 D168 -1.08381 -0.00004 -0.00003 0.00017 0.00014 -1.08367 D169 1.01015 -0.00003 0.00045 0.00032 0.00077 1.01093 D170 -0.72932 -0.00001 -0.00337 0.00046 -0.00291 -0.73223 D171 1.42602 0.00001 -0.00313 0.00060 -0.00253 1.42349 D172 -2.80769 -0.00001 -0.00300 0.00047 -0.00254 -2.81023 D173 -1.02479 -0.00001 -0.00005 -0.00136 -0.00141 -1.02620 D174 1.01825 0.00000 -0.00002 -0.00092 -0.00094 1.01731 D175 3.11621 0.00000 0.00058 -0.00098 -0.00040 3.11581 D176 -3.09782 -0.00002 -0.00015 -0.00168 -0.00183 -3.09965 D177 -1.05478 -0.00001 -0.00012 -0.00123 -0.00136 -1.05614 D178 1.04318 -0.00002 0.00048 -0.00129 -0.00082 1.04236 D179 1.09666 -0.00002 0.00017 -0.00170 -0.00152 1.09513 D180 3.13970 -0.00001 0.00020 -0.00125 -0.00105 3.13865 D181 -1.04553 -0.00002 0.00080 -0.00131 -0.00051 -1.04604 D182 -0.75160 0.00002 0.00134 0.00055 0.00190 -0.74970 D183 -2.87532 0.00000 0.00166 0.00056 0.00223 -2.87309 D184 1.33657 0.00002 0.00193 0.00069 0.00262 1.33918 D185 -0.17043 0.00005 -0.00442 0.00118 -0.00324 -0.17367 D186 3.02244 0.00008 -0.00466 0.00220 -0.00247 3.01998 D187 -1.07492 0.00004 0.00072 0.00193 0.00265 -1.07227 D188 1.08621 0.00005 0.00065 0.00194 0.00259 1.08880 D189 -3.13350 0.00004 0.00043 0.00199 0.00242 -3.13108 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.119933 0.001800 NO RMS Displacement 0.016344 0.001200 NO Predicted change in Energy=-1.019762D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:48:50 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.707105 0.036414 1.689485 2 6 0 -3.289724 -1.451424 -0.104265 3 6 0 -4.488823 -0.814404 -0.813151 4 6 0 -4.528759 0.695074 -0.553350 5 6 0 -4.241079 0.976679 0.896462 6 1 0 -5.392535 -1.267012 -0.366226 7 1 0 -3.750311 1.157117 -1.171587 8 1 0 -4.410751 1.977036 1.284217 9 1 0 -3.251809 -2.528588 -0.252744 10 8 0 -3.413995 -1.250186 1.304380 11 8 0 -2.052098 -0.850147 -0.459141 12 8 0 -4.402193 -1.114902 -2.188352 13 1 0 -5.049606 -0.552252 -2.647577 14 8 0 -5.737201 1.270936 -1.038060 15 1 0 -6.467368 0.976815 -0.467460 16 6 0 -3.211622 0.326281 3.085647 17 8 0 -3.659624 -0.380092 4.113738 18 8 0 -2.364028 1.189463 3.253131 19 6 0 -4.731095 -1.339998 3.963304 20 1 0 -5.511182 -0.952069 3.303410 21 1 0 -4.335386 -2.279280 3.573895 22 1 0 -5.129443 -1.480356 4.967300 23 6 0 -0.381414 -0.184019 -1.975253 24 6 0 0.907895 -0.990290 -0.070682 25 6 0 0.932343 -2.280780 -0.899162 26 6 0 -0.510646 -2.601815 -1.376868 27 6 0 -1.354788 -1.320640 -1.625987 28 1 0 0.243401 -0.511737 -2.814037 29 1 0 1.265218 -3.088072 -0.233952 30 1 0 -0.400603 -3.108752 -2.344698 31 1 0 -2.062810 -1.474371 -2.442435 32 1 0 0.221767 -1.160286 0.769446 33 8 0 0.440873 0.127878 -0.845360 34 8 0 2.103369 -0.608856 0.551660 35 8 0 1.768331 -2.180834 -2.038321 36 1 0 2.671871 -2.426550 -1.749844 37 8 0 -1.210448 -3.409207 -0.441534 38 1 0 -0.844617 -4.306806 -0.479930 39 6 0 -1.133018 1.050832 -2.463776 40 8 0 -1.123018 2.099372 -1.607186 41 8 0 -1.688483 1.063770 -3.535436 42 6 0 -1.751604 3.303215 -2.119748 43 1 0 -1.332055 3.560162 -3.093415 44 1 0 -2.829378 3.155176 -2.219685 45 1 0 -1.531482 4.081185 -1.388691 46 6 0 3.711720 1.190935 0.313398 47 6 0 5.118903 0.174392 1.946893 48 6 0 4.798784 -1.225456 1.405375 49 6 0 4.388749 -1.146248 -0.069717 50 6 0 3.213817 -0.175334 -0.238564 51 1 0 4.591021 1.488644 -0.268801 52 1 0 3.961018 -1.636720 1.973526 53 1 0 5.235089 -0.757320 -0.656108 54 1 0 2.926253 -0.087858 -1.289317 55 1 0 5.206813 0.163118 3.037174 56 8 0 4.064565 1.086184 1.685361 57 8 0 6.336232 0.560000 1.338735 58 1 0 6.709337 1.310462 1.828535 59 8 0 5.881687 -2.126327 1.562660 60 1 0 6.689046 -1.632723 1.330053 61 8 0 4.036566 -2.439666 -0.544195 62 1 0 4.706118 -3.054510 -0.192233 63 6 0 2.620026 2.254675 0.210488 64 8 0 2.504117 2.954627 -0.929260 65 8 0 1.818719 2.453190 1.099357 66 6 0 3.478118 2.907762 -1.989220 67 1 0 4.452479 3.264288 -1.642867 68 1 0 3.566999 1.903827 -2.413526 69 1 0 3.097711 3.586301 -2.752457 70 19 0 -0.667369 1.690830 1.183980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1362046 0.0589960 0.0574388 Leave Link 202 at Thu Oct 23 03:48:50 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5998.9238603266 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= 70 NActive= 70 NUniq= 70 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 03:48:50 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= 668 RedAO= T EigKep= 1.01D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 649 650 651 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 03:48:51 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:48:51 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.000511 0.001252 -0.002216 Rot= 1.000000 0.000026 0.000079 0.000055 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= -2771.82268598421 Leave Link 401 at Thu Oct 23 03:49:03 2014, MaxMem= 1048576000 cpu: 96.4 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00442667444 DIIS: error= 1.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00442667444 IErMin= 1 ErrMin= 1.13D-03 ErrMax= 1.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-04 BMatP= 9.71D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.924 Goal= None Shift= 0.000 GapD= 0.924 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.10D-05 MaxDP=7.12D-03 OVMax= 1.09D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.10D-05 CP: 1.00D+00 E= -2772.00627985390 Delta-E= -0.001853179458 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00627985390 IErMin= 2 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 9.71D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.673D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.672D-01 0.107D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=1.38D-03 DE=-1.85D-03 OVMax= 2.22D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.29D-05 CP: 1.00D+00 1.07D+00 E= -2772.00627817344 Delta-E= 0.000001680461 Rises=F Damp=F DIIS: error= 2.62D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00627985390 IErMin= 2 ErrMin= 1.15D-04 ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-05 BMatP= 2.00D-05 IDIUse=3 WtCom= 3.82D-01 WtEn= 6.18D-01 Coeff-Com: -0.535D-01 0.674D+00 0.380D+00 Coeff-En: 0.000D+00 0.522D+00 0.478D+00 Coeff: -0.204D-01 0.580D+00 0.441D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.58D-03 DE= 1.68D-06 OVMax= 2.22D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.19D-06 CP: 1.00D+00 1.08D+00 2.75D-01 E= -2772.00630133702 Delta-E= -0.000023163575 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00630133702 IErMin= 2 ErrMin= 1.15D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-06 BMatP= 2.00D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: -0.154D-01 0.162D+00 0.319D+00 0.535D+00 Coeff-En: 0.000D+00 0.000D+00 0.234D+00 0.766D+00 Coeff: -0.153D-01 0.162D+00 0.319D+00 0.535D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=5.18D-04 DE=-2.32D-05 OVMax= 7.98D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 1.00D+00 1.09D+00 4.85D-01 6.36D-01 E= -2772.00630783363 Delta-E= -0.000006496615 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00630783363 IErMin= 5 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 8.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-02 0.493D-01 0.161D+00 0.313D+00 0.482D+00 Coeff: -0.541D-02 0.493D-01 0.161D+00 0.313D+00 0.482D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.88D-07 MaxDP=5.88D-05 DE=-6.50D-06 OVMax= 6.42D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.24D-07 CP: 1.00D+00 1.09D+00 4.97D-01 6.87D-01 6.23D-01 E= -2772.00630802844 Delta-E= -0.000000194810 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00630802844 IErMin= 6 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 2.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D-03-0.105D-01 0.149D-01 0.463D-01 0.199D+00 0.750D+00 Coeff: 0.446D-03-0.105D-01 0.149D-01 0.463D-01 0.199D+00 0.750D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=1.23D-05 DE=-1.95D-07 OVMax= 2.21D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.00D+00 1.09D+00 4.99D-01 6.98D-01 6.81D-01 CP: 7.84D-01 E= -2772.00630803754 Delta-E= -0.000000009095 Rises=F Damp=F DIIS: error= 7.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00630803754 IErMin= 7 ErrMin= 7.09D-07 ErrMax= 7.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.561D-03-0.876D-02-0.114D-02 0.716D-02 0.796D-01 0.407D+00 Coeff-Com: 0.515D+00 Coeff: 0.561D-03-0.876D-02-0.114D-02 0.716D-02 0.796D-01 0.407D+00 Coeff: 0.515D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.60D-08 MaxDP=6.19D-06 DE=-9.09D-09 OVMax= 1.24D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.17D-08 CP: 1.00D+00 1.09D+00 4.99D-01 6.99D-01 6.92D-01 CP: 8.33D-01 6.39D-01 E= -2772.00630803882 Delta-E= -0.000000001288 Rises=F Damp=F DIIS: error= 4.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00630803882 IErMin= 8 ErrMin= 4.16D-07 ErrMax= 4.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 1.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-03-0.382D-02-0.227D-02-0.111D-02 0.232D-01 0.150D+00 Coeff-Com: 0.309D+00 0.524D+00 Coeff: 0.269D-03-0.382D-02-0.227D-02-0.111D-02 0.232D-01 0.150D+00 Coeff: 0.309D+00 0.524D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.88D-08 MaxDP=3.30D-06 DE=-1.29D-09 OVMax= 5.64D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 1.00D+00 1.09D+00 4.99D-01 6.99D-01 6.92D-01 CP: 8.43D-01 7.03D-01 6.97D-01 E= -2772.00630803901 Delta-E= -0.000000000182 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00630803901 IErMin= 9 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-11 BMatP= 2.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-04-0.429D-03-0.105D-02-0.206D-02-0.256D-02 0.604D-02 Coeff-Com: 0.842D-01 0.339D+00 0.576D+00 Coeff: 0.431D-04-0.429D-03-0.105D-02-0.206D-02-0.256D-02 0.604D-02 Coeff: 0.842D-01 0.339D+00 0.576D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.21D-06 DE=-1.82D-10 OVMax= 2.18D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.57D-09 CP: 1.00D+00 1.09D+00 4.99D-01 7.00D-01 6.93D-01 CP: 8.46D-01 7.24D-01 7.82D-01 6.98D-01 E= -2772.00630803911 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 3.25D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00630803911 IErMin=10 ErrMin= 3.25D-08 ErrMax= 3.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-12 BMatP= 5.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-05 0.142D-03-0.379D-03-0.107D-02-0.377D-02-0.118D-01 Coeff-Com: 0.154D-01 0.135D+00 0.314D+00 0.553D+00 Coeff: -0.211D-05 0.142D-03-0.379D-03-0.107D-02-0.377D-02-0.118D-01 Coeff: 0.154D-01 0.135D+00 0.314D+00 0.553D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.87D-09 MaxDP=2.25D-07 DE=-1.06D-10 OVMax= 5.18D-07 SCF Done: E(RB3LYP) = -2772.00630804 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0072 KE= 2.752232495471D+03 PE=-1.847857938478D+04 EE= 6.955416720945D+03 Leave Link 502 at Thu Oct 23 03:51:53 2014, MaxMem= 1048576000 cpu: 1350.8 (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 03:51:53 2014, MaxMem= 1048576000 cpu: 3.5 (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 03:51:53 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 03:52:48 2014, MaxMem= 1048576000 cpu: 436.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.71699267D-01 3.30316269D-01 2.98535877D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043649 0.000017307 -0.000008416 2 6 -0.000233132 -0.000185372 0.000318595 3 6 0.000041282 0.000091840 -0.000016301 4 6 -0.000171555 0.000008618 -0.000094553 5 6 0.000077096 -0.000015041 0.000096904 6 1 -0.000010118 -0.000005495 0.000003729 7 1 0.000060541 0.000025024 0.000008442 8 1 -0.000016006 0.000004738 -0.000026856 9 1 -0.000001474 0.000009945 -0.000039390 10 8 0.000024472 -0.000004976 -0.000141905 11 8 0.000021706 0.000343980 0.000013389 12 8 0.000029014 0.000000028 -0.000009918 13 1 0.000012389 -0.000028514 0.000022162 14 8 0.000068172 -0.000098290 0.000032955 15 1 0.000015351 0.000030164 -0.000000037 16 6 0.000226551 -0.000186370 -0.000207768 17 8 -0.000285051 0.000200095 0.000220984 18 8 -0.000039263 0.000005973 0.000051696 19 6 0.000180608 -0.000047019 -0.000066423 20 1 -0.000042261 0.000039157 0.000029270 21 1 -0.000036545 0.000003379 -0.000046855 22 1 0.000038459 -0.000040851 0.000011937 23 6 -0.000094937 0.000020810 0.000007083 24 6 0.000059423 -0.000286003 0.000102287 25 6 0.000082646 0.000036933 -0.000002126 26 6 -0.000425438 -0.000127652 0.000155100 27 6 0.000287669 -0.000285856 -0.000230455 28 1 0.000010581 0.000002110 0.000023741 29 1 0.000025658 0.000033979 -0.000027563 30 1 0.000056776 -0.000025247 -0.000030523 31 1 -0.000026263 0.000060135 0.000000253 32 1 -0.000013056 0.000017956 0.000000611 33 8 -0.000007421 0.000213302 0.000011816 34 8 -0.000051906 0.000169950 -0.000002396 35 8 0.000099375 0.000039069 0.000036843 36 1 -0.000166703 -0.000052879 0.000012620 37 8 0.000258249 0.000135376 -0.000112913 38 1 -0.000078854 0.000018200 -0.000041054 39 6 -0.000053492 -0.000254976 -0.000368362 40 8 0.000056715 0.000124636 -0.000073300 41 8 0.000039425 0.000145499 0.000267650 42 6 -0.000203331 0.000038270 -0.000072602 43 1 0.000148087 -0.000077877 0.000043753 44 1 0.000021515 -0.000006443 0.000021997 45 1 -0.000050551 0.000018745 0.000045142 46 6 -0.000030005 -0.000003471 -0.000238106 47 6 0.000105784 -0.000082862 -0.000073042 48 6 0.000058055 0.000089410 0.000063564 49 6 -0.000089336 0.000002856 -0.000011136 50 6 0.000066570 -0.000193391 0.000028665 51 1 -0.000009503 -0.000038096 0.000028515 52 1 -0.000032756 0.000007911 0.000016767 53 1 0.000033860 0.000051068 -0.000017654 54 1 0.000018083 0.000045291 -0.000030907 55 1 -0.000015551 0.000031807 0.000023205 56 8 0.000011140 -0.000000335 0.000159625 57 8 -0.000084372 0.000013990 0.000047824 58 1 0.000006858 -0.000035783 0.000000393 59 8 0.000012480 -0.000022554 -0.000080608 60 1 -0.000012544 -0.000015561 0.000024335 61 8 0.000047815 0.000051294 0.000032212 62 1 0.000040748 -0.000002674 0.000009235 63 6 0.000176228 0.000002665 0.000033950 64 8 -0.000124777 0.000023236 0.000006831 65 8 -0.000128296 -0.000025084 0.000010663 66 6 0.000078641 -0.000008144 -0.000079361 67 1 -0.000007645 -0.000004187 -0.000047709 68 1 -0.000042922 -0.000027552 0.000038861 69 1 0.000024907 0.000053500 0.000035442 70 19 0.000005784 -0.000039692 0.000099190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425438 RMS 0.000104378 Leave Link 716 at Thu Oct 23 03:52:48 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 0.000275590 RMS 0.000053889 Search for a local minimum. Step number 34 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .53889D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 DE= -1.26D-05 DEPred=-1.02D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 9.6527D-01 4.2749D-01 Trust test= 1.24D+00 RLast= 1.42D-01 DXMaxT set to 5.74D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 0 0 1 ITU= 0 1 1 1 0 -1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00048 0.00240 0.00287 0.00432 0.00513 Eigenvalues --- 0.00560 0.00603 0.00693 0.00725 0.00785 Eigenvalues --- 0.01013 0.01226 0.01331 0.01370 0.01456 Eigenvalues --- 0.01516 0.01544 0.01561 0.01586 0.01624 Eigenvalues --- 0.01644 0.01653 0.01696 0.01832 0.01911 Eigenvalues --- 0.02024 0.02154 0.02189 0.02361 0.02562 Eigenvalues --- 0.02818 0.02855 0.03180 0.03442 0.03501 Eigenvalues --- 0.03567 0.04047 0.04209 0.04321 0.04468 Eigenvalues --- 0.04647 0.04788 0.04847 0.04884 0.04921 Eigenvalues --- 0.04944 0.05077 0.05124 0.05190 0.05270 Eigenvalues --- 0.05413 0.05460 0.05702 0.05790 0.06006 Eigenvalues --- 0.06093 0.06149 0.06323 0.06526 0.06646 Eigenvalues --- 0.06763 0.06851 0.06907 0.06941 0.07118 Eigenvalues --- 0.07165 0.07343 0.07618 0.07758 0.07781 Eigenvalues --- 0.08253 0.08489 0.08744 0.09153 0.09327 Eigenvalues --- 0.09379 0.09934 0.10100 0.10191 0.10326 Eigenvalues --- 0.10473 0.10746 0.10827 0.10832 0.11616 Eigenvalues --- 0.11880 0.12841 0.13614 0.14506 0.14950 Eigenvalues --- 0.15292 0.15589 0.15801 0.15950 0.15988 Eigenvalues --- 0.15996 0.16000 0.16003 0.16008 0.16011 Eigenvalues --- 0.16030 0.16051 0.16072 0.16094 0.16196 Eigenvalues --- 0.16297 0.16856 0.17332 0.18235 0.18309 Eigenvalues --- 0.18711 0.19269 0.19405 0.19738 0.19962 Eigenvalues --- 0.20267 0.20356 0.20913 0.22952 0.23044 Eigenvalues --- 0.23374 0.23619 0.24504 0.24859 0.25027 Eigenvalues --- 0.25048 0.25140 0.25773 0.26052 0.26248 Eigenvalues --- 0.26630 0.26859 0.26879 0.26958 0.27337 Eigenvalues --- 0.28077 0.28630 0.29283 0.29824 0.30085 Eigenvalues --- 0.30971 0.31336 0.31372 0.31517 0.31565 Eigenvalues --- 0.31575 0.31610 0.31746 0.31759 0.31805 Eigenvalues --- 0.31947 0.32024 0.32090 0.32104 0.33409 Eigenvalues --- 0.33526 0.33769 0.33978 0.34007 0.34089 Eigenvalues --- 0.34134 0.34195 0.34233 0.34389 0.34412 Eigenvalues --- 0.34644 0.35230 0.36478 0.39288 0.40216 Eigenvalues --- 0.40470 0.41217 0.42257 0.42716 0.42811 Eigenvalues --- 0.43068 0.43408 0.43737 0.44193 0.44584 Eigenvalues --- 0.44708 0.44860 0.45058 0.45355 0.45714 Eigenvalues --- 0.45752 0.47494 0.48951 0.52496 0.54427 Eigenvalues --- 0.56375 0.57103 0.57522 0.57665 0.57803 Eigenvalues --- 0.57944 0.58094 0.58177 0.96361 0.98815 Eigenvalues --- 1.01535 1.02002 1.38884 2.64611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.31518478D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.15D-05 SmlDif= 1.00D-05 RMS Error= 0.1528763356D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.03053 0.79936 -1.20385 0.09981 0.27414 Iteration 1 RMS(Cart)= 0.00410765 RMS(Int)= 0.00003085 Iteration 2 RMS(Cart)= 0.00002486 RMS(Int)= 0.00002019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002019 ITry= 1 IFail=0 DXMaxC= 3.41D-02 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53400 -0.00002 0.00005 -0.00001 0.00003 2.53404 R2 2.59764 0.00001 0.00009 0.00004 0.00013 2.59777 R3 2.85267 0.00001 -0.00012 -0.00003 -0.00014 2.85253 R4 2.89452 -0.00007 0.00012 -0.00023 -0.00011 2.89441 R5 2.05604 0.00000 0.00001 0.00000 0.00001 2.05606 R6 2.69921 -0.00012 0.00006 -0.00017 -0.00011 2.69911 R7 2.68527 0.00020 0.00020 0.00022 0.00042 2.68569 R8 2.89542 -0.00004 -0.00001 -0.00005 -0.00007 2.89536 R9 2.08838 0.00001 0.00002 -0.00001 0.00001 2.08839 R10 2.66510 0.00000 -0.00011 0.00008 -0.00003 2.66508 R11 2.84340 0.00004 -0.00012 0.00009 -0.00003 2.84337 R12 2.07154 0.00005 0.00007 0.00004 0.00011 2.07165 R13 2.69038 -0.00011 -0.00008 -0.00004 -0.00012 2.69026 R14 2.05264 0.00000 0.00002 0.00000 0.00002 2.05266 R15 2.71827 0.00023 0.00033 0.00020 0.00053 2.71880 R16 1.83858 -0.00004 -0.00006 -0.00003 -0.00009 1.83850 R17 1.83725 -0.00002 -0.00003 -0.00002 -0.00005 1.83720 R18 2.50461 0.00008 0.00014 0.00008 0.00023 2.50484 R19 2.30790 -0.00001 -0.00004 0.00001 -0.00003 2.30788 R20 2.73332 -0.00007 0.00007 -0.00004 0.00003 2.73335 R21 2.06533 0.00003 0.00003 0.00003 0.00007 2.06540 R22 2.06186 0.00000 -0.00004 0.00000 -0.00003 2.06183 R23 2.05832 0.00000 0.00001 -0.00001 0.00001 2.05833 R24 2.90388 -0.00005 -0.00013 0.00010 -0.00003 2.90385 R25 2.07126 -0.00001 0.00003 -0.00008 -0.00004 2.07121 R26 2.70574 0.00005 0.00018 0.00001 0.00019 2.70593 R27 2.88356 -0.00001 0.00003 -0.00007 -0.00004 2.88352 R28 2.89834 0.00002 0.00001 0.00002 0.00003 2.89837 R29 2.07482 0.00001 0.00012 0.00000 0.00012 2.07494 R30 2.71788 0.00017 -0.00032 0.00020 -0.00012 2.71776 R31 2.64694 0.00005 0.00008 -0.00004 0.00004 2.64698 R32 2.93576 0.00011 0.00031 0.00012 0.00043 2.93620 R33 2.07443 -0.00003 -0.00001 -0.00003 -0.00004 2.07439 R34 2.67685 -0.00008 -0.00017 0.00000 -0.00017 2.67668 R35 2.93732 -0.00008 -0.00045 0.00002 -0.00044 2.93688 R36 2.07508 0.00004 0.00009 0.00003 0.00012 2.07520 R37 2.68345 -0.00028 -0.00016 -0.00019 -0.00035 2.68310 R38 2.06276 0.00001 0.00005 0.00005 0.00010 2.06286 R39 2.70270 0.00007 0.00017 -0.00013 0.00004 2.70274 R40 1.85153 -0.00014 -0.00005 -0.00006 -0.00012 1.85141 R41 1.83312 -0.00005 -0.00005 -0.00004 -0.00010 1.83302 R42 2.55867 0.00007 0.00022 0.00012 0.00030 2.55897 R43 2.28115 -0.00025 -0.00013 -0.00008 -0.00021 2.28094 R44 7.05366 0.00003 0.00132 -0.00191 -0.00051 7.05314 R45 2.74308 -0.00005 0.00022 -0.00004 0.00015 2.74323 R46 5.39983 0.00004 0.00057 -0.00412 -0.00368 5.39615 R47 2.06151 0.00000 0.00002 0.00001 0.00003 2.06153 R48 2.06448 -0.00002 -0.00005 -0.00008 -0.00013 2.06434 R49 2.05983 0.00003 0.00001 0.00004 0.00006 2.05989 R50 7.24285 0.00005 0.00276 -0.00394 -0.00112 7.24172 R51 2.93928 -0.00006 0.00004 0.00000 0.00004 2.93931 R52 2.07074 -0.00003 -0.00002 0.00000 -0.00002 2.07072 R53 2.68431 0.00017 0.00014 0.00021 0.00035 2.68466 R54 2.88697 0.00002 -0.00019 0.00002 -0.00017 2.88680 R55 2.90016 -0.00007 -0.00010 -0.00002 -0.00012 2.90004 R56 2.06713 0.00002 0.00003 0.00004 0.00006 2.06719 R57 2.68008 0.00002 0.00004 0.00003 0.00007 2.68015 R58 2.67277 -0.00009 -0.00005 -0.00006 -0.00010 2.67267 R59 2.89708 0.00001 0.00005 -0.00001 0.00004 2.89712 R60 2.06472 0.00003 0.00006 0.00004 0.00011 2.06483 R61 2.67847 0.00002 -0.00017 0.00002 -0.00016 2.67832 R62 2.89791 -0.00001 -0.00001 -0.00014 -0.00015 2.89776 R63 2.07991 0.00005 0.00009 0.00005 0.00014 2.08006 R64 2.68720 -0.00008 -0.00024 0.00001 -0.00023 2.68696 R65 2.06528 0.00003 0.00005 0.00005 0.00010 2.06538 R66 1.83440 -0.00003 -0.00003 -0.00002 -0.00006 1.83435 R67 1.84147 -0.00002 -0.00005 -0.00002 -0.00007 1.84140 R68 1.84208 0.00003 -0.00007 0.00002 -0.00005 1.84203 R69 2.53702 0.00007 0.00005 0.00006 0.00011 2.53713 R70 2.29241 0.00009 0.00011 0.00002 0.00013 2.29254 R71 2.72172 0.00008 0.00013 0.00003 0.00016 2.72188 R72 2.06703 -0.00002 -0.00005 -0.00002 -0.00007 2.06696 R73 2.06648 0.00001 0.00003 0.00003 0.00006 2.06655 R74 2.05942 0.00000 0.00000 0.00000 0.00000 2.05942 A1 2.18405 -0.00001 -0.00009 -0.00010 -0.00018 2.18387 A2 2.14483 -0.00003 -0.00077 0.00002 -0.00075 2.14409 A3 1.94856 0.00003 0.00093 0.00007 0.00100 1.94957 A4 1.95612 0.00000 0.00009 0.00001 0.00009 1.95622 A5 1.90680 0.00005 0.00029 -0.00006 0.00023 1.90702 A6 1.97172 -0.00014 -0.00052 -0.00022 -0.00074 1.97098 A7 1.85157 0.00000 0.00000 0.00017 0.00017 1.85174 A8 1.93317 0.00006 0.00003 -0.00001 0.00002 1.93319 A9 1.83636 0.00003 0.00016 0.00015 0.00030 1.83666 A10 1.93013 0.00000 -0.00012 0.00006 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D116 -2.02822 -0.00012 -0.00198 -0.00042 -0.00241 -2.03063 D117 0.11732 -0.00003 -0.00201 -0.00025 -0.00226 0.11506 D118 3.06370 0.00004 0.00202 0.00092 0.00296 3.06666 D119 -0.08109 -0.00002 0.00057 0.00136 0.00200 -0.07909 D120 2.95600 -0.00001 0.00340 0.00201 0.00545 2.96145 D121 -0.81469 0.00003 0.00729 0.00827 0.01544 -0.79926 D122 -0.91263 -0.00009 -0.00404 -0.00378 -0.00774 -0.92038 D123 1.19332 -0.00005 -0.00391 -0.00390 -0.00779 1.18553 D124 -2.99752 -0.00006 -0.00390 -0.00381 -0.00769 -3.00521 D125 -1.10824 0.00004 -0.00655 -0.00601 -0.01270 -1.12094 D126 1.58266 -0.00002 -0.00420 -0.00368 -0.00792 1.57473 D127 -2.84026 -0.00003 -0.00601 -0.00531 -0.01126 -2.85152 D128 3.09495 0.00004 -0.00007 -0.00017 -0.00024 3.09471 D129 1.03481 -0.00004 -0.00014 -0.00008 -0.00023 1.03459 D130 -1.06580 -0.00002 -0.00019 0.00018 -0.00002 -1.06582 D131 1.00160 0.00004 0.00008 -0.00010 -0.00002 1.00158 D132 -1.05854 -0.00003 0.00001 -0.00002 -0.00001 -1.05855 D133 3.12403 -0.00001 -0.00004 0.00025 0.00020 3.12423 D134 -1.07487 0.00006 0.00038 -0.00028 0.00010 -1.07477 D135 -3.13502 -0.00002 0.00031 -0.00019 0.00012 -3.13490 D136 1.04755 0.00000 0.00026 0.00007 0.00033 1.04788 D137 1.07132 0.00003 0.00044 -0.00036 0.00008 1.07140 D138 -1.00502 0.00003 0.00053 -0.00020 0.00032 -1.00469 D139 -3.09441 0.00001 0.00023 -0.00027 -0.00004 -3.09445 D140 -1.51706 0.00001 -0.00048 -0.00021 -0.00069 -1.51775 D141 1.57040 -0.00003 -0.00023 -0.00053 -0.00076 1.56964 D142 0.57026 0.00002 -0.00017 -0.00044 -0.00061 0.56966 D143 -2.62545 -0.00002 0.00008 -0.00076 -0.00068 -2.62613 D144 2.64967 0.00002 -0.00011 -0.00040 -0.00051 2.64916 D145 -0.54605 -0.00002 0.00014 -0.00072 -0.00058 -0.54663 D146 2.93344 0.00000 -0.00014 0.00025 0.00011 2.93355 D147 0.86237 0.00000 -0.00005 0.00039 0.00034 0.86271 D148 -1.19655 -0.00003 -0.00003 0.00025 0.00022 -1.19633 D149 0.90760 -0.00001 -0.00003 0.00037 0.00034 0.90794 D150 -1.16347 -0.00001 0.00006 0.00051 0.00056 -1.16290 D151 3.06080 -0.00004 0.00008 0.00037 0.00044 3.06125 D152 -1.23851 0.00000 -0.00013 0.00042 0.00029 -1.23822 D153 2.97361 0.00000 -0.00004 0.00055 0.00052 2.97412 D154 0.91469 -0.00003 -0.00002 0.00041 0.00039 0.91509 D155 -0.97590 0.00002 -0.00049 0.00028 -0.00021 -0.97611 D156 -3.07058 -0.00001 -0.00038 0.00024 -0.00014 -3.07072 D157 1.10280 0.00000 -0.00039 0.00027 -0.00012 1.10268 D158 -2.86179 0.00000 0.00065 0.00010 0.00075 -2.86104 D159 -0.75274 0.00003 0.00064 0.00033 0.00098 -0.75177 D160 1.28829 0.00001 0.00066 0.00023 0.00089 1.28917 D161 -0.96891 0.00000 0.00036 -0.00088 -0.00052 -0.96944 D162 1.09258 -0.00001 0.00028 -0.00114 -0.00085 1.09173 D163 -3.09601 -0.00005 0.00039 -0.00108 -0.00069 -3.09670 D164 1.10543 0.00000 0.00016 -0.00095 -0.00079 1.10463 D165 -3.11627 -0.00001 0.00009 -0.00121 -0.00112 -3.11739 D166 -1.02167 -0.00004 0.00019 -0.00116 -0.00096 -1.02263 D167 3.13802 -0.00002 0.00021 -0.00107 -0.00086 3.13716 D168 -1.08367 -0.00003 0.00013 -0.00132 -0.00119 -1.08486 D169 1.01093 -0.00006 0.00024 -0.00127 -0.00103 1.00989 D170 -0.73223 0.00001 -0.00102 0.00041 -0.00061 -0.73284 D171 1.42349 0.00003 -0.00091 0.00038 -0.00053 1.42295 D172 -2.81023 -0.00001 -0.00088 0.00024 -0.00064 -2.81087 D173 -1.02620 0.00007 -0.00025 0.00069 0.00045 -1.02576 D174 1.01731 0.00001 -0.00028 0.00060 0.00032 1.01763 D175 3.11581 -0.00002 -0.00019 0.00030 0.00011 3.11592 D176 -3.09965 0.00006 -0.00030 0.00092 0.00063 -3.09903 D177 -1.05614 0.00000 -0.00033 0.00082 0.00050 -1.05564 D178 1.04236 -0.00004 -0.00024 0.00052 0.00029 1.04265 D179 1.09513 0.00004 -0.00010 0.00077 0.00067 1.09580 D180 3.13865 -0.00002 -0.00013 0.00067 0.00054 3.13919 D181 -1.04604 -0.00005 -0.00004 0.00037 0.00033 -1.04571 D182 -0.74970 0.00001 0.00101 -0.00006 0.00094 -0.74875 D183 -2.87309 -0.00002 0.00083 -0.00003 0.00080 -2.87230 D184 1.33918 -0.00002 0.00113 -0.00008 0.00105 1.34023 D185 -0.17367 0.00006 0.00084 0.00089 0.00173 -0.17194 D186 3.01998 0.00010 0.00060 0.00119 0.00179 3.02177 D187 -1.07227 0.00003 0.00169 0.00177 0.00346 -1.06881 D188 1.08880 0.00004 0.00174 0.00168 0.00341 1.09221 D189 -3.13108 0.00005 0.00165 0.00179 0.00344 -3.12764 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.034099 0.001800 NO RMS Displacement 0.004109 0.001200 NO Predicted change in Energy=-4.350063D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:52:49 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 C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.706319 0.037290 1.689562 2 6 0 -3.289395 -1.450119 -0.104470 3 6 0 -4.488090 -0.812763 -0.813613 4 6 0 -4.527951 0.696578 -0.553214 5 6 0 -4.239959 0.977811 0.896589 6 1 0 -5.392128 -1.265633 -0.367597 7 1 0 -3.749197 1.158885 -1.170974 8 1 0 -4.409179 1.978234 1.284397 9 1 0 -3.251233 -2.527199 -0.253548 10 8 0 -3.413922 -1.249462 1.304176 11 8 0 -2.051859 -0.848188 -0.459439 12 8 0 -4.400252 -1.112554 -2.188876 13 1 0 -5.049630 -0.552104 -2.647919 14 8 0 -5.736276 1.272669 -1.037751 15 1 0 -6.466334 0.979239 -0.466704 16 6 0 -3.211847 0.327770 3.085874 17 8 0 -3.658624 -0.379912 4.113754 18 8 0 -2.367222 1.193677 3.254184 19 6 0 -4.729174 -1.340736 3.962478 20 1 0 -5.513725 -0.949114 3.310041 21 1 0 -4.334491 -2.276651 3.564075 22 1 0 -5.121411 -1.488832 4.967771 23 6 0 -0.379594 -0.183760 -1.974681 24 6 0 0.907918 -0.990922 -0.069363 25 6 0 0.931489 -2.281554 -0.897679 26 6 0 -0.511537 -2.601241 -1.376921 27 6 0 -1.354288 -1.319455 -1.626159 28 1 0 0.246076 -0.512578 -2.812367 29 1 0 1.262747 -3.089035 -0.231922 30 1 0 -0.400694 -3.107487 -2.345093 31 1 0 -2.062332 -1.472342 -2.442815 32 1 0 0.222002 -1.160420 0.771121 33 8 0 0.441536 0.127674 -0.843691 34 8 0 2.104107 -0.610719 0.552406 35 8 0 1.768808 -2.182818 -2.035855 36 1 0 2.671864 -2.428587 -1.746118 37 8 0 -1.212558 -3.408811 -0.442933 38 1 0 -0.850853 -4.307848 -0.485257 39 6 0 -1.128306 1.052159 -2.464871 40 8 0 -1.126358 2.097931 -1.604599 41 8 0 -1.676067 1.068827 -3.540316 42 6 0 -1.755621 3.301240 -2.117807 43 1 0 -1.324812 3.565759 -3.084519 44 1 0 -2.831054 3.147215 -2.232108 45 1 0 -1.549526 4.076434 -1.379701 46 6 0 3.710886 1.190225 0.312593 47 6 0 5.119365 0.175671 1.946531 48 6 0 4.799975 -1.224631 1.405934 49 6 0 4.389841 -1.146426 -0.069206 50 6 0 3.213993 -0.176812 -0.238434 51 1 0 4.589917 1.488114 -0.269897 52 1 0 3.962256 -1.635777 1.974348 53 1 0 5.235742 -0.756532 -0.655734 54 1 0 2.926309 -0.090180 -1.289281 55 1 0 5.207469 0.165212 3.036838 56 8 0 4.064144 1.086419 1.684712 57 8 0 6.336205 0.561882 1.337904 58 1 0 6.709197 1.312406 1.827637 59 8 0 5.882984 -2.125172 1.563636 60 1 0 6.690245 -1.631863 1.330223 61 8 0 4.039163 -2.440232 -0.543371 62 1 0 4.708834 -3.054442 -0.190606 63 6 0 2.618257 2.252852 0.209450 64 8 0 2.501752 2.952688 -0.930379 65 8 0 1.816516 2.450682 1.098174 66 6 0 3.475138 2.904903 -1.990975 67 1 0 4.450899 3.257585 -1.644743 68 1 0 3.560276 1.901319 -2.416959 69 1 0 3.096446 3.586177 -2.752629 70 19 0 -0.669059 1.688145 1.184120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1362318 0.0590109 0.0574451 Leave Link 202 at Thu Oct 23 03:52:49 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5999.4374266923 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= 70 NActive= 70 NUniq= 70 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 03:52:49 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= 668 RedAO= T EigKep= 1.01D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 650 650 651 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 03:52:50 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:52:50 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.000309 0.000162 0.000012 Rot= 1.000000 0.000020 0.000041 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= -2771.82267443072 Leave Link 401 at Thu Oct 23 03:53:03 2014, MaxMem= 1048576000 cpu: 96.8 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00615229931 DIIS: error= 3.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00615229931 IErMin= 1 ErrMin= 3.38D-04 ErrMax= 3.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-05 BMatP= 8.20D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.924 Goal= None Shift= 0.000 RMSDP=2.29D-05 MaxDP=1.82D-03 OVMax= 3.00D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -2772.00631270352 Delta-E= -0.000160404206 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00631270352 IErMin= 2 ErrMin= 3.39D-05 ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 8.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.724D-01 0.107D+01 Coeff: -0.724D-01 0.107D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.28D-06 MaxDP=2.91D-04 DE=-1.60D-04 OVMax= 6.10D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.88D-06 CP: 1.00D+00 1.08D+00 E= -2772.00631282630 Delta-E= -0.000000122780 Rises=F Damp=F DIIS: error= 5.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00631282630 IErMin= 2 ErrMin= 3.39D-05 ErrMax= 5.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-06 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-01 0.671D+00 0.384D+00 Coeff: -0.548D-01 0.671D+00 0.384D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=2.88D-04 DE=-1.23D-07 OVMax= 5.29D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 1.09D+00 4.16D-01 E= -2772.00631498022 Delta-E= -0.000002153924 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00631498022 IErMin= 4 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-01 0.175D+00 0.217D+00 0.624D+00 Coeff: -0.157D-01 0.175D+00 0.217D+00 0.624D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.00D-07 MaxDP=6.52D-05 DE=-2.15D-06 OVMax= 1.11D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.28D-07 CP: 1.00D+00 1.09D+00 4.88D-01 7.60D-01 E= -2772.00631510720 Delta-E= -0.000000126973 Rises=F Damp=F DIIS: error= 3.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00631510720 IErMin= 5 ErrMin= 3.49D-06 ErrMax= 3.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-08 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-02 0.564D-01 0.101D+00 0.361D+00 0.486D+00 Coeff: -0.549D-02 0.564D-01 0.101D+00 0.361D+00 0.486D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=1.67D-05 DE=-1.27D-07 OVMax= 2.65D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 1.09D+00 5.04D-01 8.05D-01 6.26D-01 E= -2772.00631512025 Delta-E= -0.000000013057 Rises=F Damp=F DIIS: error= 9.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00631512025 IErMin= 6 ErrMin= 9.76D-07 ErrMax= 9.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 1.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03-0.292D-02 0.173D-01 0.913D-01 0.263D+00 0.631D+00 Coeff: -0.101D-03-0.292D-02 0.173D-01 0.913D-01 0.263D+00 0.631D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.82D-08 MaxDP=8.14D-06 DE=-1.31D-08 OVMax= 1.92D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.50D-08 CP: 1.00D+00 1.09D+00 5.05D-01 8.21D-01 6.81D-01 CP: 6.46D-01 E= -2772.00631512131 Delta-E= -0.000000001059 Rises=F Damp=F DIIS: error= 3.83D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00631512131 IErMin= 7 ErrMin= 3.83D-07 ErrMax= 3.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-10 BMatP= 1.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.634D-03-0.946D-02-0.974D-03 0.163D-01 0.115D+00 0.419D+00 Coeff-Com: 0.460D+00 Coeff: 0.634D-03-0.946D-02-0.974D-03 0.163D-01 0.115D+00 0.419D+00 Coeff: 0.460D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.39D-08 MaxDP=3.67D-06 DE=-1.06D-09 OVMax= 8.29D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 1.09D+00 5.06D-01 8.21D-01 6.95D-01 CP: 7.33D-01 5.11D-01 E= -2772.00631512185 Delta-E= -0.000000000542 Rises=F Damp=F DIIS: error= 7.50D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00631512185 IErMin= 8 ErrMin= 7.50D-08 ErrMax= 7.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 4.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-03-0.388D-02-0.146D-02 0.981D-03 0.313D-01 0.137D+00 Coeff-Com: 0.200D+00 0.635D+00 Coeff: 0.281D-03-0.388D-02-0.146D-02 0.981D-03 0.313D-01 0.137D+00 Coeff: 0.200D+00 0.635D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.82D-09 MaxDP=5.06D-07 DE=-5.42D-10 OVMax= 1.30D-06 SCF Done: E(RB3LYP) = -2772.00631512 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0072 KE= 2.752233559758D+03 PE=-1.847960081203D+04 EE= 6.955923510455D+03 Leave Link 502 at Thu Oct 23 03:55:19 2014, MaxMem= 1048576000 cpu: 1086.2 (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 03:55:19 2014, MaxMem= 1048576000 cpu: 3.5 (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 03:55:19 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 03:56:14 2014, MaxMem= 1048576000 cpu: 436.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.61797926D-01 3.18557278D-01 2.95626448D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076574 0.000012814 -0.000024739 2 6 -0.000196813 -0.000117521 0.000244403 3 6 0.000048893 0.000065523 0.000048930 4 6 -0.000113811 0.000026424 -0.000096111 5 6 0.000040861 -0.000007774 0.000096641 6 1 -0.000004680 0.000010176 -0.000005814 7 1 0.000020019 -0.000009586 0.000012938 8 1 -0.000007351 -0.000005118 -0.000021964 9 1 -0.000003233 0.000042954 -0.000019198 10 8 0.000072847 0.000038049 -0.000147559 11 8 0.000033369 0.000150517 -0.000012318 12 8 0.000004413 -0.000027175 -0.000039046 13 1 -0.000003436 0.000000102 -0.000006387 14 8 0.000062484 -0.000066705 0.000022656 15 1 -0.000003939 0.000022143 0.000007636 16 6 0.000108643 -0.000142769 -0.000090029 17 8 -0.000253617 0.000194458 0.000138549 18 8 0.000030784 -0.000042928 0.000018345 19 6 0.000169595 -0.000076552 -0.000026857 20 1 -0.000034322 0.000030894 0.000023530 21 1 -0.000039021 0.000002078 -0.000037171 22 1 0.000034052 -0.000030563 0.000000394 23 6 0.000010049 0.000045583 -0.000023551 24 6 0.000101726 -0.000300123 0.000153253 25 6 -0.000012092 0.000035871 0.000013187 26 6 -0.000228841 -0.000114832 0.000080517 27 6 0.000144124 -0.000112596 -0.000151659 28 1 0.000000537 0.000014587 0.000015891 29 1 0.000007479 0.000016407 -0.000019179 30 1 0.000037126 -0.000012163 0.000008369 31 1 0.000002977 0.000047164 0.000013308 32 1 0.000000661 0.000024132 -0.000030923 33 8 -0.000044285 0.000171134 -0.000065391 34 8 -0.000047412 0.000140181 -0.000033266 35 8 0.000059642 0.000047575 -0.000004204 36 1 -0.000073982 -0.000071443 -0.000005842 37 8 0.000179862 0.000072229 -0.000065486 38 1 -0.000036832 -0.000006731 -0.000018031 39 6 -0.000091988 -0.000097742 -0.000204636 40 8 0.000047271 0.000072875 -0.000000209 41 8 0.000010538 -0.000022054 0.000101692 42 6 -0.000109151 -0.000016015 -0.000086680 43 1 0.000071265 0.000001029 0.000042956 44 1 0.000009884 0.000025415 -0.000013265 45 1 -0.000008885 -0.000024025 0.000043087 46 6 0.000020197 -0.000054417 -0.000132644 47 6 0.000081435 -0.000062948 -0.000046886 48 6 -0.000034989 0.000070900 0.000056635 49 6 -0.000040142 0.000045737 -0.000028671 50 6 0.000045838 -0.000108452 0.000036973 51 1 -0.000023188 -0.000018253 0.000033715 52 1 0.000001256 0.000008719 0.000000607 53 1 0.000012988 0.000018489 0.000002752 54 1 0.000011965 0.000032732 0.000019584 55 1 -0.000013089 0.000020922 0.000002404 56 8 -0.000003893 0.000026783 0.000076023 57 8 -0.000071995 -0.000013949 0.000035785 58 1 0.000013671 -0.000010556 0.000004838 59 8 0.000037245 -0.000054940 -0.000060523 60 1 0.000011292 0.000012230 0.000021420 61 8 -0.000029233 0.000023539 0.000007249 62 1 0.000052913 -0.000019612 0.000022483 63 6 0.000044512 0.000070101 0.000068068 64 8 -0.000046230 0.000000714 0.000017734 65 8 -0.000006989 -0.000031317 -0.000044229 66 6 0.000018227 -0.000017051 -0.000059780 67 1 -0.000001635 0.000009581 -0.000037725 68 1 -0.000020075 0.000002192 0.000023862 69 1 0.000019600 0.000033054 0.000023581 70 19 0.000001483 0.000009905 0.000119979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300123 RMS 0.000071160 Leave Link 716 at Thu Oct 23 03:56:14 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. Internal Forces: Max 0.000205729 RMS 0.000036817 Search for a local minimum. Step number 35 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36817D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 DE= -7.08D-06 DEPred=-4.35D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-02 DXNew= 9.6527D-01 1.3287D-01 Trust test= 1.63D+00 RLast= 4.43D-02 DXMaxT set to 5.74D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 0 0 ITU= 1 0 1 1 1 0 -1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00052 0.00236 0.00288 0.00405 0.00512 Eigenvalues --- 0.00550 0.00611 0.00665 0.00756 0.00789 Eigenvalues --- 0.00965 0.01224 0.01251 0.01337 0.01389 Eigenvalues --- 0.01518 0.01534 0.01563 0.01576 0.01624 Eigenvalues --- 0.01628 0.01652 0.01693 0.01838 0.01949 Eigenvalues --- 0.01992 0.02072 0.02211 0.02405 0.02550 Eigenvalues --- 0.02784 0.02875 0.03180 0.03443 0.03514 Eigenvalues --- 0.03573 0.04045 0.04226 0.04341 0.04468 Eigenvalues --- 0.04649 0.04789 0.04846 0.04888 0.04933 Eigenvalues --- 0.04935 0.05057 0.05123 0.05196 0.05264 Eigenvalues --- 0.05406 0.05457 0.05768 0.05799 0.06002 Eigenvalues --- 0.06115 0.06176 0.06334 0.06524 0.06648 Eigenvalues --- 0.06802 0.06828 0.06894 0.06947 0.07123 Eigenvalues --- 0.07164 0.07340 0.07620 0.07764 0.07780 Eigenvalues --- 0.08254 0.08507 0.08778 0.09176 0.09373 Eigenvalues --- 0.09415 0.09886 0.10103 0.10198 0.10317 Eigenvalues --- 0.10489 0.10706 0.10829 0.10831 0.11550 Eigenvalues --- 0.11941 0.12835 0.13927 0.14541 0.14929 Eigenvalues --- 0.15344 0.15613 0.15795 0.15932 0.15954 Eigenvalues --- 0.15993 0.16000 0.16003 0.16006 0.16012 Eigenvalues --- 0.16039 0.16060 0.16068 0.16083 0.16177 Eigenvalues --- 0.16296 0.16924 0.17301 0.18131 0.18288 Eigenvalues --- 0.18668 0.19279 0.19406 0.19718 0.20003 Eigenvalues --- 0.20348 0.20418 0.21136 0.22861 0.22954 Eigenvalues --- 0.23351 0.23605 0.24538 0.24921 0.25007 Eigenvalues --- 0.25091 0.25243 0.25725 0.26106 0.26141 Eigenvalues --- 0.26640 0.26845 0.26897 0.26974 0.27446 Eigenvalues --- 0.27881 0.29091 0.29336 0.29680 0.30223 Eigenvalues --- 0.30955 0.31332 0.31366 0.31517 0.31568 Eigenvalues --- 0.31580 0.31615 0.31753 0.31760 0.31795 Eigenvalues --- 0.31921 0.32016 0.32090 0.32133 0.33482 Eigenvalues --- 0.33656 0.33768 0.33976 0.34003 0.34087 Eigenvalues --- 0.34158 0.34191 0.34246 0.34399 0.34412 Eigenvalues --- 0.34830 0.35362 0.36566 0.39371 0.40159 Eigenvalues --- 0.40298 0.41381 0.41845 0.42760 0.42930 Eigenvalues --- 0.42950 0.43507 0.43742 0.44187 0.44473 Eigenvalues --- 0.44633 0.44784 0.44955 0.45335 0.45726 Eigenvalues --- 0.45746 0.47395 0.48712 0.52247 0.54434 Eigenvalues --- 0.56145 0.56917 0.57365 0.57646 0.57808 Eigenvalues --- 0.57933 0.58046 0.58178 0.95910 0.99064 Eigenvalues --- 0.99932 1.02324 1.39980 2.65256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.33780774D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.36D-05 SmlDif= 1.00D-05 RMS Error= 0.1444449593D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.59341 -0.30232 -0.60338 0.08063 0.23167 Iteration 1 RMS(Cart)= 0.00478338 RMS(Int)= 0.00006868 Iteration 2 RMS(Cart)= 0.00003110 RMS(Int)= 0.00006246 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006246 ITry= 1 IFail=0 DXMaxC= 3.60D-02 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53404 -0.00002 0.00004 -0.00001 0.00003 2.53407 R2 2.59777 -0.00004 0.00006 -0.00006 0.00001 2.59778 R3 2.85253 0.00002 -0.00018 0.00010 -0.00008 2.85245 R4 2.89441 -0.00002 -0.00001 -0.00004 -0.00005 2.89436 R5 2.05606 -0.00004 0.00003 -0.00007 -0.00004 2.05601 R6 2.69911 -0.00013 -0.00014 -0.00022 -0.00036 2.69875 R7 2.68569 0.00018 0.00057 0.00005 0.00062 2.68631 R8 2.89536 -0.00002 -0.00008 -0.00004 -0.00011 2.89525 R9 2.08839 0.00000 0.00004 -0.00003 0.00001 2.08840 R10 2.66508 0.00005 -0.00008 0.00014 0.00005 2.66513 R11 2.84337 0.00007 0.00005 0.00004 0.00009 2.84345 R12 2.07165 0.00000 0.00012 -0.00005 0.00007 2.07172 R13 2.69026 -0.00008 -0.00022 -0.00006 -0.00028 2.68998 R14 2.05266 -0.00001 0.00003 -0.00002 0.00001 2.05267 R15 2.71880 0.00016 0.00064 0.00003 0.00067 2.71947 R16 1.83850 0.00001 -0.00009 0.00001 -0.00008 1.83842 R17 1.83720 0.00000 -0.00006 0.00000 -0.00005 1.83715 R18 2.50484 0.00005 0.00038 -0.00005 0.00032 2.50516 R19 2.30788 -0.00001 -0.00004 -0.00002 -0.00005 2.30782 R20 2.73335 -0.00005 -0.00002 -0.00005 -0.00007 2.73327 R21 2.06540 0.00002 0.00007 0.00006 0.00013 2.06552 R22 2.06183 0.00000 -0.00003 -0.00001 -0.00004 2.06179 R23 2.05833 -0.00001 0.00002 -0.00004 -0.00002 2.05831 R24 2.90385 -0.00001 0.00003 0.00002 0.00005 2.90390 R25 2.07121 -0.00002 0.00001 -0.00006 -0.00005 2.07116 R26 2.70593 0.00004 0.00018 0.00003 0.00022 2.70615 R27 2.88352 -0.00001 -0.00002 -0.00016 -0.00018 2.88334 R28 2.89837 0.00003 0.00006 -0.00007 -0.00001 2.89836 R29 2.07494 -0.00003 0.00013 -0.00010 0.00003 2.07497 R30 2.71776 0.00021 0.00001 0.00029 0.00029 2.71805 R31 2.64698 0.00006 0.00007 -0.00005 0.00002 2.64700 R32 2.93620 0.00004 0.00047 0.00003 0.00050 2.93670 R33 2.07439 -0.00002 -0.00002 -0.00004 -0.00006 2.07434 R34 2.67668 0.00000 -0.00015 0.00007 -0.00008 2.67660 R35 2.93688 0.00001 -0.00055 0.00014 -0.00041 2.93647 R36 2.07520 0.00000 0.00017 -0.00006 0.00010 2.07530 R37 2.68310 -0.00016 -0.00046 -0.00007 -0.00054 2.68257 R38 2.06286 -0.00002 0.00008 -0.00001 0.00007 2.06293 R39 2.70274 0.00004 0.00008 -0.00010 -0.00002 2.70272 R40 1.85141 -0.00005 -0.00013 -0.00003 -0.00016 1.85126 R41 1.83302 -0.00001 -0.00010 0.00000 -0.00010 1.83292 R42 2.55897 0.00005 0.00042 0.00018 0.00052 2.55948 R43 2.28094 -0.00010 -0.00022 -0.00001 -0.00023 2.28071 R44 7.05314 0.00008 0.00086 0.00065 0.00168 7.05483 R45 2.74323 0.00000 0.00021 0.00002 0.00017 2.74340 R46 5.39615 0.00002 0.00044 -0.00176 -0.00171 5.39444 R47 2.06153 -0.00001 0.00001 -0.00001 0.00000 2.06153 R48 2.06434 -0.00001 -0.00009 -0.00006 -0.00015 2.06420 R49 2.05989 0.00001 0.00006 -0.00001 0.00006 2.05995 R50 7.24172 0.00001 0.00151 -0.00079 0.00090 7.24263 R51 2.93931 0.00000 0.00014 -0.00004 0.00010 2.93942 R52 2.07072 -0.00004 -0.00002 -0.00010 -0.00012 2.07060 R53 2.68466 0.00009 0.00044 -0.00002 0.00042 2.68508 R54 2.88680 0.00004 -0.00010 0.00009 -0.00002 2.88678 R55 2.90004 -0.00006 -0.00015 -0.00009 -0.00024 2.89980 R56 2.06719 0.00000 0.00008 -0.00002 0.00006 2.06725 R57 2.68015 0.00002 0.00007 0.00005 0.00012 2.68027 R58 2.67267 -0.00007 -0.00014 -0.00008 -0.00022 2.67245 R59 2.89712 0.00000 0.00006 0.00008 0.00014 2.89726 R60 2.06483 0.00000 0.00012 -0.00005 0.00008 2.06491 R61 2.67832 0.00006 -0.00016 0.00015 -0.00002 2.67830 R62 2.89776 -0.00002 -0.00021 0.00005 -0.00017 2.89759 R63 2.08006 0.00001 0.00018 -0.00003 0.00015 2.08020 R64 2.68696 -0.00002 -0.00024 0.00000 -0.00024 2.68672 R65 2.06538 -0.00002 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0.00000 0.00063 -0.00012 0.00051 3.12475 D134 -1.07477 0.00002 0.00065 0.00036 0.00101 -1.07376 D135 -3.13490 0.00001 0.00049 0.00021 0.00070 -3.13420 D136 1.04788 0.00002 0.00074 0.00024 0.00098 1.04886 D137 1.07140 0.00000 -0.00003 0.00017 0.00013 1.07154 D138 -1.00469 0.00001 0.00021 0.00009 0.00030 -1.00439 D139 -3.09445 0.00004 0.00008 -0.00005 0.00003 -3.09442 D140 -1.51775 0.00001 -0.00127 -0.00032 -0.00159 -1.51934 D141 1.56964 -0.00001 -0.00157 -0.00040 -0.00196 1.56768 D142 0.56966 0.00003 -0.00104 -0.00011 -0.00115 0.56851 D143 -2.62613 0.00000 -0.00133 -0.00019 -0.00152 -2.62765 D144 2.64916 0.00000 -0.00123 -0.00006 -0.00130 2.64786 D145 -0.54663 -0.00002 -0.00153 -0.00014 -0.00167 -0.54830 D146 2.93355 0.00000 0.00005 -0.00062 -0.00057 2.93298 D147 0.86271 0.00000 0.00017 -0.00078 -0.00061 0.86209 D148 -1.19633 -0.00002 0.00009 -0.00091 -0.00082 -1.19715 D149 0.90794 -0.00002 0.00037 -0.00061 -0.00023 0.90771 D150 -1.16290 -0.00002 0.00049 -0.00077 -0.00028 -1.16318 D151 3.06125 -0.00004 0.00041 -0.00090 -0.00049 3.06076 D152 -1.23822 0.00000 0.00039 -0.00080 -0.00041 -1.23862 D153 2.97412 0.00000 0.00051 -0.00096 -0.00045 2.97367 D154 0.91509 -0.00003 0.00043 -0.00109 -0.00066 0.91443 D155 -0.97611 0.00002 -0.00031 0.00020 -0.00011 -0.97622 D156 -3.07072 0.00000 -0.00022 0.00018 -0.00003 -3.07075 D157 1.10268 0.00000 -0.00021 0.00029 0.00007 1.10275 D158 -2.86104 0.00001 0.00079 0.00034 0.00113 -2.85991 D159 -0.75177 0.00001 0.00116 0.00022 0.00138 -0.75038 D160 1.28917 0.00001 0.00098 0.00014 0.00112 1.29029 D161 -0.96944 -0.00002 -0.00032 0.00052 0.00020 -0.96924 D162 1.09173 -0.00001 -0.00057 0.00062 0.00006 1.09178 D163 -3.09670 -0.00003 -0.00042 0.00044 0.00002 -3.09668 D164 1.10463 -0.00001 -0.00050 0.00067 0.00017 1.10481 D165 -3.11739 0.00000 -0.00074 0.00077 0.00003 -3.11736 D166 -1.02263 -0.00002 -0.00059 0.00059 0.00000 -1.02264 D167 3.13716 -0.00001 -0.00065 0.00077 0.00012 3.13728 D168 -1.08486 -0.00001 -0.00089 0.00087 -0.00002 -1.08489 D169 1.00989 -0.00002 -0.00074 0.00069 -0.00005 1.00984 D170 -0.73284 0.00002 -0.00018 0.00049 0.00031 -0.73253 D171 1.42295 0.00002 -0.00007 0.00037 0.00031 1.42326 D172 -2.81087 0.00000 -0.00020 0.00042 0.00022 -2.81065 D173 -1.02576 0.00001 -0.00012 -0.00033 -0.00045 -1.02621 D174 1.01763 0.00002 -0.00010 -0.00014 -0.00025 1.01738 D175 3.11592 0.00000 -0.00028 -0.00032 -0.00060 3.11531 D176 -3.09903 0.00000 -0.00007 -0.00036 -0.00043 -3.09945 D177 -1.05564 0.00001 -0.00005 -0.00017 -0.00022 -1.05586 D178 1.04265 -0.00001 -0.00023 -0.00034 -0.00058 1.04207 D179 1.09580 -0.00002 -0.00003 -0.00041 -0.00044 1.09536 D180 3.13919 0.00000 -0.00001 -0.00022 -0.00024 3.13896 D181 -1.04571 -0.00003 -0.00019 -0.00040 -0.00059 -1.04630 D182 -0.74875 0.00001 0.00086 0.00032 0.00118 -0.74757 D183 -2.87230 -0.00001 0.00067 0.00017 0.00084 -2.87145 D184 1.34023 -0.00002 0.00096 0.00009 0.00105 1.34128 D185 -0.17194 0.00003 0.00257 -0.00015 0.00242 -0.16951 D186 3.02177 0.00005 0.00285 -0.00007 0.00278 3.02455 D187 -1.06881 0.00000 0.00316 0.00057 0.00372 -1.06508 D188 1.09221 0.00002 0.00314 0.00074 0.00388 1.09609 D189 -3.12764 0.00003 0.00318 0.00073 0.00391 -3.12373 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.035975 0.001800 NO RMS Displacement 0.004783 0.001200 NO Predicted change in Energy=-3.960409D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:56:14 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.704778 0.036089 1.690422 2 6 0 -3.290038 -1.448383 -0.106351 3 6 0 -4.488530 -0.809132 -0.814073 4 6 0 -4.527517 0.699679 -0.550838 5 6 0 -4.238462 0.978188 0.899326 6 1 0 -5.392941 -1.262376 -0.369182 7 1 0 -3.748315 1.162627 -1.167618 8 1 0 -4.406957 1.978095 1.288797 9 1 0 -3.252200 -2.525171 -0.257446 10 8 0 -3.413329 -1.250135 1.302552 11 8 0 -2.052490 -0.845928 -0.461707 12 8 0 -4.400413 -1.106393 -2.189896 13 1 0 -5.051629 -0.547211 -2.647793 14 8 0 -5.735453 1.277464 -1.033899 15 1 0 -6.465373 0.984812 -0.462324 16 6 0 -3.209795 0.325059 3.086821 17 8 0 -3.656724 -0.383010 4.114589 18 8 0 -2.365757 1.191372 3.255781 19 6 0 -4.726593 -1.344347 3.962141 20 1 0 -5.516600 -0.947614 3.319335 21 1 0 -4.334004 -2.276161 3.552274 22 1 0 -5.111071 -1.502105 4.968950 23 6 0 -0.377901 -0.184386 -1.975748 24 6 0 0.907453 -0.990642 -0.068497 25 6 0 0.930569 -2.281983 -0.895707 26 6 0 -0.512467 -2.601151 -1.376123 27 6 0 -1.353826 -1.319121 -1.627433 28 1 0 0.248945 -0.514665 -2.811945 29 1 0 1.260491 -3.089097 -0.228892 30 1 0 -0.400521 -3.108021 -2.343905 31 1 0 -2.061456 -1.471960 -2.444507 32 1 0 0.221272 -1.158940 0.772032 33 8 0 0.441738 0.127798 -0.843739 34 8 0 2.103800 -0.610661 0.553126 35 8 0 1.769033 -2.185037 -2.033142 36 1 0 2.671411 -2.432006 -1.742592 37 8 0 -1.214529 -3.407723 -0.442485 38 1 0 -0.857379 -4.308366 -0.487984 39 6 0 -1.124155 1.051805 -2.468698 40 8 0 -1.130166 2.095673 -1.605703 41 8 0 -1.664580 1.070742 -3.547673 42 6 0 -1.759372 3.298262 -2.120914 43 1 0 -1.316017 3.570501 -3.079778 44 1 0 -2.832077 3.138413 -2.251029 45 1 0 -1.568564 4.070569 -1.375663 46 6 0 3.710768 1.190069 0.311768 47 6 0 5.119726 0.177338 1.946927 48 6 0 4.800489 -1.223444 1.407842 49 6 0 4.389863 -1.146899 -0.067325 50 6 0 3.213990 -0.177670 -0.237772 51 1 0 4.589789 1.487329 -0.270937 52 1 0 3.963019 -1.634162 1.977009 53 1 0 5.235608 -0.757457 -0.654524 54 1 0 2.926704 -0.092072 -1.288839 55 1 0 5.207621 0.168222 3.037296 56 8 0 4.064224 1.087586 1.684164 57 8 0 6.336480 0.563128 1.338131 58 1 0 6.709821 1.313521 1.827738 59 8 0 5.883676 -2.123734 1.565674 60 1 0 6.690860 -1.630626 1.331684 61 8 0 4.039395 -2.441281 -0.539683 62 1 0 4.708781 -3.054956 -0.185420 63 6 0 2.617930 2.252442 0.208359 64 8 0 2.501238 2.953038 -0.931121 65 8 0 1.815502 2.449398 1.096720 66 6 0 3.473156 2.904486 -1.993184 67 1 0 4.451032 3.251866 -1.647693 68 1 0 3.552970 1.901706 -2.422106 69 1 0 3.096338 3.589909 -2.752038 70 19 0 -0.670236 1.687597 1.181905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1361991 0.0590313 0.0574399 Leave Link 202 at Thu Oct 23 03:56:14 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5999.4641057290 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= 70 NActive= 70 NUniq= 70 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 03:56:15 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= 668 RedAO= T EigKep= 1.01D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 650 650 651 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 03:56:16 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:56:16 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.000446 0.000204 -0.000254 Rot= 1.000000 0.000011 0.000031 0.000015 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= -2771.82275700551 Leave Link 401 at Thu Oct 23 03:56:28 2014, MaxMem= 1048576000 cpu: 98.1 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00614255034 DIIS: error= 3.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00614255034 IErMin= 1 ErrMin= 3.36D-04 ErrMax= 3.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-05 BMatP= 8.92D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.923 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=1.87D-03 OVMax= 2.97D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -2772.00631842553 Delta-E= -0.000175875190 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00631842553 IErMin= 2 ErrMin= 3.27D-05 ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 8.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.779D-01 0.108D+01 Coeff: -0.779D-01 0.108D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.81D-06 MaxDP=2.49D-04 DE=-1.76D-04 OVMax= 4.01D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.18D-06 CP: 1.00D+00 1.09D+00 E= -2772.00631940826 Delta-E= -0.000000982731 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00631940826 IErMin= 2 ErrMin= 3.27D-05 ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-01 0.641D+00 0.412D+00 Coeff: -0.531D-01 0.641D+00 0.412D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=2.26D-04 DE=-9.83D-07 OVMax= 3.01D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 1.10D+00 4.88D-01 E= -2772.00632063604 Delta-E= -0.000001227787 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00632063604 IErMin= 4 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.183D+00 0.247D+00 0.586D+00 Coeff: -0.165D-01 0.183D+00 0.247D+00 0.586D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.01D-07 MaxDP=6.23D-05 DE=-1.23D-06 OVMax= 1.02D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.27D-07 CP: 1.00D+00 1.10D+00 5.71D-01 7.35D-01 E= -2772.00632074797 Delta-E= -0.000000111928 Rises=F Damp=F DIIS: error= 4.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00632074797 IErMin= 5 ErrMin= 4.16D-06 ErrMax= 4.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-02 0.550D-01 0.117D+00 0.367D+00 0.467D+00 Coeff: -0.535D-02 0.550D-01 0.117D+00 0.367D+00 0.467D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=1.85D-05 DE=-1.12D-07 OVMax= 2.40D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.10D+00 5.82D-01 7.84D-01 5.93D-01 E= -2772.00632076541 Delta-E= -0.000000017433 Rises=F Damp=F DIIS: error= 6.64D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00632076541 IErMin= 6 ErrMin= 6.64D-07 ErrMax= 6.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 2.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.999D-04-0.463D-02 0.173D-01 0.849D-01 0.215D+00 0.687D+00 Coeff: 0.999D-04-0.463D-02 0.173D-01 0.849D-01 0.215D+00 0.687D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=5.26D-06 DE=-1.74D-08 OVMax= 7.40D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.17D-08 CP: 1.00D+00 1.10D+00 5.85D-01 7.98D-01 6.39D-01 CP: 7.02D-01 E= -2772.00632076622 Delta-E= -0.000000000817 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00632076622 IErMin= 7 ErrMin= 2.62D-07 ErrMax= 2.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D-03-0.791D-02 0.715D-03 0.211D-01 0.921D-01 0.414D+00 Coeff-Com: 0.479D+00 Coeff: 0.537D-03-0.791D-02 0.715D-03 0.211D-01 0.921D-01 0.414D+00 Coeff: 0.479D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=2.79D-06 DE=-8.17D-10 OVMax= 6.01D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.10D+00 5.85D-01 7.98D-01 6.47D-01 CP: 7.71D-01 5.40D-01 E= -2772.00632076652 Delta-E= -0.000000000295 Rises=F Damp=F DIIS: error= 8.92D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00632076652 IErMin= 8 ErrMin= 8.92D-08 ErrMax= 8.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 2.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-03-0.370D-02-0.957D-03 0.395D-02 0.299D-01 0.154D+00 Coeff-Com: 0.253D+00 0.563D+00 Coeff: 0.268D-03-0.370D-02-0.957D-03 0.395D-02 0.299D-01 0.154D+00 Coeff: 0.253D+00 0.563D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.99D-09 MaxDP=8.97D-07 DE=-2.95D-10 OVMax= 2.21D-06 SCF Done: E(RB3LYP) = -2772.00632077 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0072 KE= 2.752232263913D+03 PE=-1.847965617020D+04 EE= 6.955953479795D+03 Leave Link 502 at Thu Oct 23 03:58:45 2014, MaxMem= 1048576000 cpu: 1087.5 (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 03:58:46 2014, MaxMem= 1048576000 cpu: 3.5 (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 03:58:46 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 03:59:40 2014, MaxMem= 1048576000 cpu: 435.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.53106364D-01 3.10057318D-01 2.92081397D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097215 0.000030370 -0.000055507 2 6 -0.000050341 -0.000017574 0.000102818 3 6 0.000030821 0.000025785 0.000072124 4 6 0.000005304 0.000035796 -0.000061978 5 6 -0.000010721 -0.000009635 0.000068860 6 1 0.000013933 0.000010678 -0.000000716 7 1 -0.000008435 -0.000027233 0.000001205 8 1 0.000002082 -0.000012379 -0.000012270 9 1 -0.000012159 0.000052390 -0.000008565 10 8 0.000059655 0.000054214 -0.000058707 11 8 0.000016775 -0.000051905 -0.000069458 12 8 0.000021595 -0.000050973 -0.000038977 13 1 -0.000012609 0.000029313 -0.000009685 14 8 0.000022110 -0.000022064 -0.000001841 15 1 -0.000019346 0.000004084 0.000013918 16 6 0.000013081 -0.000120127 0.000050311 17 8 -0.000153326 0.000182039 0.000014666 18 8 0.000087683 -0.000060270 -0.000020956 19 6 0.000099546 -0.000072068 0.000001271 20 1 -0.000018271 0.000018064 0.000020128 21 1 -0.000014680 0.000006709 -0.000031653 22 1 0.000019598 -0.000026616 -0.000008193 23 6 0.000116949 0.000045110 -0.000044042 24 6 0.000120324 -0.000214938 0.000137563 25 6 -0.000091972 0.000018960 0.000022241 26 6 0.000028548 -0.000079051 -0.000046645 27 6 -0.000052114 0.000090376 0.000025104 28 1 -0.000011269 0.000015396 0.000010481 29 1 -0.000008889 0.000005027 -0.000015832 30 1 0.000009453 -0.000000048 0.000040858 31 1 0.000028976 0.000022464 0.000000989 32 1 0.000007275 0.000010153 -0.000043741 33 8 -0.000057587 0.000058984 -0.000106832 34 8 -0.000031148 0.000100073 -0.000015399 35 8 0.000020517 0.000050483 -0.000046258 36 1 0.000007297 -0.000050169 0.000018227 37 8 0.000037939 0.000000301 0.000017657 38 1 0.000012801 -0.000024609 0.000000577 39 6 -0.000150937 0.000064241 0.000019241 40 8 0.000040299 0.000007706 -0.000047291 41 8 0.000002069 -0.000109448 -0.000046853 42 6 -0.000056418 -0.000067146 -0.000019259 43 1 0.000009187 0.000049301 0.000024615 44 1 0.000002127 0.000046272 -0.000061075 45 1 0.000035557 -0.000043944 0.000028964 46 6 0.000037155 -0.000091645 0.000005581 47 6 0.000028827 -0.000009074 0.000018917 48 6 -0.000073739 0.000057125 -0.000004933 49 6 0.000003294 0.000080214 -0.000009927 50 6 -0.000012687 -0.000007806 0.000006222 51 1 -0.000015013 0.000013447 -0.000013296 52 1 0.000019606 0.000003980 -0.000017834 53 1 -0.000008010 -0.000004790 0.000031119 54 1 0.000011310 0.000021479 0.000033367 55 1 -0.000005629 0.000001817 -0.000016030 56 8 0.000000178 0.000025880 -0.000010469 57 8 -0.000033483 -0.000019710 -0.000004586 58 1 0.000017424 0.000016619 0.000005821 59 8 0.000016360 -0.000094553 -0.000006222 60 1 0.000014441 0.000040456 0.000011365 61 8 -0.000061792 -0.000047473 -0.000031151 62 1 0.000056977 -0.000021871 0.000008402 63 6 -0.000122316 0.000113603 0.000014931 64 8 0.000060686 -0.000037284 0.000040020 65 8 0.000090289 -0.000027733 -0.000057275 66 6 -0.000039850 -0.000032032 0.000006291 67 1 0.000006955 0.000008156 0.000005840 68 1 0.000007362 0.000007331 0.000009998 69 1 0.000007079 0.000002049 0.000001901 70 19 -0.000019486 0.000027725 0.000151867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214938 RMS 0.000051059 Leave Link 716 at Thu Oct 23 03:59:40 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 0.000196069 RMS 0.000034543 Search for a local minimum. Step number 36 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34543D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 DE= -5.64D-06 DEPred=-3.96D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.85D-02 DXNew= 9.6527D-01 1.4551D-01 Trust test= 1.43D+00 RLast= 4.85D-02 DXMaxT set to 5.74D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 0 ITU= 0 1 0 1 1 1 0 -1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00047 0.00216 0.00286 0.00365 0.00512 Eigenvalues --- 0.00543 0.00609 0.00627 0.00756 0.00776 Eigenvalues --- 0.00903 0.01136 0.01229 0.01335 0.01407 Eigenvalues --- 0.01518 0.01533 0.01566 0.01580 0.01619 Eigenvalues --- 0.01630 0.01654 0.01693 0.01839 0.01921 Eigenvalues --- 0.01979 0.02060 0.02235 0.02361 0.02544 Eigenvalues --- 0.02784 0.02884 0.03184 0.03450 0.03500 Eigenvalues --- 0.03567 0.04046 0.04225 0.04373 0.04499 Eigenvalues --- 0.04638 0.04791 0.04843 0.04896 0.04926 Eigenvalues --- 0.04944 0.05072 0.05136 0.05205 0.05275 Eigenvalues --- 0.05408 0.05456 0.05765 0.05832 0.06011 Eigenvalues --- 0.06113 0.06167 0.06354 0.06525 0.06641 Eigenvalues --- 0.06814 0.06884 0.06902 0.06987 0.07143 Eigenvalues --- 0.07192 0.07338 0.07617 0.07752 0.07816 Eigenvalues --- 0.08258 0.08498 0.08775 0.09187 0.09351 Eigenvalues --- 0.09395 0.09831 0.10105 0.10232 0.10309 Eigenvalues --- 0.10467 0.10716 0.10824 0.10833 0.11616 Eigenvalues --- 0.11981 0.12875 0.14197 0.14518 0.14974 Eigenvalues --- 0.15350 0.15619 0.15807 0.15907 0.15955 Eigenvalues --- 0.15996 0.16001 0.16003 0.16011 0.16015 Eigenvalues --- 0.16037 0.16057 0.16072 0.16142 0.16164 Eigenvalues --- 0.16298 0.16958 0.17276 0.18121 0.18291 Eigenvalues --- 0.18634 0.19268 0.19402 0.19705 0.20013 Eigenvalues --- 0.20363 0.20428 0.21209 0.22731 0.22958 Eigenvalues --- 0.23342 0.23621 0.24527 0.24954 0.25001 Eigenvalues --- 0.25098 0.25298 0.25841 0.26181 0.26311 Eigenvalues --- 0.26640 0.26860 0.26905 0.27070 0.27588 Eigenvalues --- 0.28107 0.29075 0.29416 0.30035 0.30302 Eigenvalues --- 0.30996 0.31343 0.31378 0.31518 0.31568 Eigenvalues --- 0.31598 0.31628 0.31725 0.31756 0.31841 Eigenvalues --- 0.31936 0.32015 0.32089 0.32137 0.33464 Eigenvalues --- 0.33628 0.33781 0.33975 0.34025 0.34081 Eigenvalues --- 0.34172 0.34193 0.34315 0.34408 0.34415 Eigenvalues --- 0.34813 0.36280 0.37151 0.39355 0.39975 Eigenvalues --- 0.40455 0.41271 0.41919 0.42706 0.42833 Eigenvalues --- 0.42963 0.43666 0.43734 0.44226 0.44512 Eigenvalues --- 0.44719 0.44768 0.45110 0.45480 0.45739 Eigenvalues --- 0.45817 0.47130 0.47883 0.52595 0.54429 Eigenvalues --- 0.56582 0.56900 0.57501 0.57646 0.57810 Eigenvalues --- 0.57948 0.58061 0.58186 0.95654 0.98656 Eigenvalues --- 1.00617 1.02410 1.40650 2.66555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-9.44928062D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.15D-05 SmlDif= 1.00D-05 RMS Error= 0.1115376943D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.35884 -0.17192 -0.19203 -0.30312 0.30823 Iteration 1 RMS(Cart)= 0.00266006 RMS(Int)= 0.00005140 Iteration 2 RMS(Cart)= 0.00001022 RMS(Int)= 0.00005058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005058 ITry= 1 IFail=0 DXMaxC= 1.99D-02 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53407 -0.00002 -0.00001 -0.00002 -0.00003 2.53404 R2 2.59778 -0.00005 0.00000 -0.00002 -0.00002 2.59775 R3 2.85245 0.00003 -0.00002 0.00012 0.00010 2.85255 R4 2.89436 -0.00004 -0.00007 -0.00004 -0.00011 2.89425 R5 2.05601 -0.00005 -0.00003 -0.00003 -0.00006 2.05595 R6 2.69875 -0.00008 -0.00025 -0.00006 -0.00030 2.69844 R7 2.68631 0.00001 0.00043 -0.00008 0.00036 2.68666 R8 2.89525 0.00000 -0.00007 0.00000 -0.00007 2.89518 R9 2.08840 -0.00002 0.00003 -0.00003 0.00000 2.08840 R10 2.66513 0.00005 0.00000 0.00007 0.00007 2.66520 R11 2.84345 0.00005 0.00015 -0.00002 0.00012 2.84358 R12 2.07172 -0.00002 0.00005 -0.00001 0.00004 2.07176 R13 2.68998 -0.00001 -0.00018 -0.00001 -0.00019 2.68979 R14 2.05267 -0.00002 0.00001 -0.00001 0.00000 2.05267 R15 2.71947 -0.00002 0.00047 -0.00010 0.00036 2.71983 R16 1.83842 0.00003 -0.00003 0.00001 -0.00002 1.83840 R17 1.83715 0.00002 -0.00003 0.00001 -0.00002 1.83713 R18 2.50516 -0.00004 0.00019 -0.00008 0.00011 2.50527 R19 2.30782 0.00002 -0.00003 0.00001 -0.00002 2.30780 R20 2.73327 -0.00002 -0.00008 0.00002 -0.00006 2.73321 R21 2.06552 0.00001 0.00007 0.00003 0.00010 2.06562 R22 2.06179 0.00000 -0.00001 -0.00002 -0.00002 2.06177 R23 2.05831 -0.00001 -0.00001 -0.00002 -0.00003 2.05827 R24 2.90390 -0.00002 0.00001 0.00000 0.00001 2.90391 R25 2.07116 -0.00002 0.00001 -0.00006 -0.00005 2.07111 R26 2.70615 -0.00002 0.00008 -0.00006 0.00003 2.70617 R27 2.88334 0.00003 -0.00005 -0.00002 -0.00007 2.88328 R28 2.89836 0.00000 -0.00005 -0.00011 -0.00016 2.89819 R29 2.07497 -0.00004 0.00000 -0.00004 -0.00004 2.07493 R30 2.71805 0.00016 0.00030 0.00021 0.00051 2.71856 R31 2.64700 0.00000 -0.00002 -0.00015 -0.00017 2.64683 R32 2.93670 -0.00004 0.00026 -0.00008 0.00018 2.93688 R33 2.07434 -0.00002 -0.00004 -0.00003 -0.00007 2.07427 R34 2.67660 0.00004 -0.00002 0.00007 0.00005 2.67665 R35 2.93647 0.00009 -0.00021 0.00019 -0.00001 2.93645 R36 2.07530 -0.00004 0.00007 -0.00005 0.00002 2.07532 R37 2.68257 0.00000 -0.00036 0.00005 -0.00030 2.68226 R38 2.06293 -0.00002 0.00001 0.00001 0.00002 2.06294 R39 2.70272 0.00000 -0.00003 -0.00010 -0.00012 2.70260 R40 1.85126 0.00002 -0.00010 0.00000 -0.00010 1.85115 R41 1.83292 0.00003 -0.00005 0.00001 -0.00004 1.83288 R42 2.55948 -0.00002 0.00018 0.00012 0.00024 2.55973 R43 2.28071 0.00004 -0.00011 0.00001 -0.00010 2.28061 R44 7.05483 0.00011 -0.00009 0.00185 0.00189 7.05671 R45 2.74340 0.00003 0.00002 0.00008 0.00005 2.74345 R46 5.39444 0.00004 0.00124 -0.00042 0.00051 5.39495 R47 2.06153 -0.00001 -0.00002 0.00002 0.00000 2.06153 R48 2.06420 0.00000 -0.00003 -0.00003 -0.00006 2.06413 R49 2.05995 -0.00001 0.00004 -0.00001 0.00003 2.05997 R50 7.24263 -0.00002 0.00083 0.00038 0.00135 7.24398 R51 2.93942 -0.00001 0.00004 -0.00009 -0.00005 2.93936 R52 2.07060 0.00000 -0.00006 0.00002 -0.00004 2.07056 R53 2.68508 -0.00001 0.00030 -0.00002 0.00028 2.68536 R54 2.88678 0.00001 0.00005 0.00005 0.00010 2.88688 R55 2.89980 -0.00001 -0.00014 0.00004 -0.00009 2.89971 R56 2.06725 -0.00002 0.00004 -0.00002 0.00002 2.06728 R57 2.68027 0.00000 0.00006 0.00000 0.00006 2.68033 R58 2.67245 -0.00001 -0.00013 0.00000 -0.00013 2.67232 R59 2.89726 -0.00003 0.00005 -0.00004 0.00001 2.89727 R60 2.06491 -0.00003 0.00005 -0.00003 0.00001 2.06492 R61 2.67830 0.00006 0.00002 0.00008 0.00010 2.67840 R62 2.89759 -0.00002 -0.00016 -0.00002 -0.00019 2.89741 R63 2.08020 -0.00002 0.00009 -0.00003 0.00006 2.08026 R64 2.68672 0.00007 -0.00008 0.00008 0.00000 2.68672 R65 2.06543 -0.00003 0.00003 0.00000 0.00003 2.06546 R66 1.83429 0.00002 -0.00003 0.00001 -0.00002 1.83427 R67 1.84135 0.00003 -0.00002 0.00002 0.00000 1.84135 R68 1.84205 0.00006 0.00004 0.00004 0.00008 1.84213 R69 2.53735 -0.00008 0.00012 -0.00018 -0.00006 2.53729 R70 2.29263 -0.00011 0.00004 -0.00003 0.00002 2.29264 R71 2.72210 -0.00003 0.00010 -0.00005 0.00005 2.72215 R72 2.06688 0.00001 -0.00004 0.00002 -0.00002 2.06686 R73 2.06656 -0.00001 0.00001 0.00001 0.00002 2.06658 R74 2.05942 0.00000 0.00000 0.00000 0.00000 2.05942 A1 2.18372 0.00001 -0.00004 0.00006 0.00002 2.18375 A2 2.14334 0.00009 -0.00017 -0.00001 -0.00018 2.14316 A3 1.95047 -0.00010 0.00021 -0.00007 0.00013 1.95060 A4 1.95639 0.00001 0.00003 -0.00004 -0.00001 1.95638 A5 1.90748 0.00000 0.00020 0.00010 0.00030 1.90779 A6 1.97015 -0.00005 -0.00033 -0.00026 -0.00059 1.96956 A7 1.85188 0.00000 0.00017 -0.00004 0.00013 1.85201 A8 1.93312 0.00002 -0.00006 -0.00006 -0.00011 1.93301 A9 1.83687 0.00002 0.00003 0.00033 0.00036 1.83723 A10 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-1.16290 D151 3.06076 -0.00001 -0.00021 0.00034 0.00013 3.06089 D152 -1.23862 0.00001 -0.00009 0.00050 0.00040 -1.23822 D153 2.97367 0.00000 -0.00010 0.00051 0.00041 2.97408 D154 0.91443 0.00000 -0.00026 0.00052 0.00025 0.91468 D155 -0.97622 0.00002 0.00008 0.00010 0.00018 -0.97604 D156 -3.07075 0.00001 0.00010 0.00005 0.00014 -3.07061 D157 1.10275 0.00000 0.00015 -0.00006 0.00009 1.10285 D158 -2.85991 0.00000 0.00057 -0.00013 0.00044 -2.85948 D159 -0.75038 0.00000 0.00079 -0.00003 0.00077 -0.74962 D160 1.29029 0.00000 0.00062 0.00005 0.00066 1.29096 D161 -0.96924 -0.00002 -0.00016 -0.00051 -0.00067 -0.96990 D162 1.09178 -0.00001 -0.00033 -0.00061 -0.00094 1.09084 D163 -3.09668 -0.00003 -0.00038 -0.00064 -0.00102 -3.09770 D164 1.10481 0.00000 -0.00016 -0.00046 -0.00063 1.10418 D165 -3.11736 0.00000 -0.00033 -0.00057 -0.00090 -3.11826 D166 -1.02264 -0.00001 -0.00038 -0.00059 -0.00098 -1.02361 D167 3.13728 -0.00001 -0.00024 -0.00055 -0.00079 3.13649 D168 -1.08489 0.00000 -0.00040 -0.00066 -0.00106 -1.08595 D169 1.00984 -0.00001 -0.00046 -0.00068 -0.00114 1.00870 D170 -0.73253 0.00002 0.00062 0.00052 0.00114 -0.73139 D171 1.42326 0.00001 0.00060 0.00049 0.00109 1.42435 D172 -2.81065 0.00001 0.00051 0.00044 0.00094 -2.80971 D173 -1.02621 -0.00002 0.00001 0.00053 0.00053 -1.02567 D174 1.01738 0.00002 0.00003 0.00034 0.00037 1.01775 D175 3.11531 0.00001 -0.00024 0.00030 0.00006 3.11538 D176 -3.09945 -0.00002 0.00010 0.00069 0.00079 -3.09867 D177 -1.05586 0.00002 0.00012 0.00050 0.00062 -1.05524 D178 1.04207 0.00001 -0.00015 0.00046 0.00032 1.04239 D179 1.09536 -0.00002 0.00003 0.00058 0.00061 1.09597 D180 3.13896 0.00002 0.00005 0.00039 0.00044 3.13940 D181 -1.04630 0.00000 -0.00022 0.00035 0.00014 -1.04616 D182 -0.74757 -0.00001 0.00029 -0.00048 -0.00019 -0.74777 D183 -2.87145 -0.00001 0.00009 -0.00038 -0.00030 -2.87175 D184 1.34128 -0.00002 0.00017 -0.00053 -0.00037 1.34091 D185 -0.16951 0.00001 0.00217 -0.00008 0.00209 -0.16743 D186 3.02455 0.00000 0.00237 -0.00026 0.00210 3.02665 D187 -1.06508 0.00000 0.00182 0.00012 0.00193 -1.06315 D188 1.09609 -0.00001 0.00187 0.00000 0.00188 1.09797 D189 -3.12373 0.00000 0.00194 0.00008 0.00202 -3.12171 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.019943 0.001800 NO RMS Displacement 0.002660 0.001200 NO Predicted change in Energy=-2.409601D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:59:41 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.703836 0.035155 1.691557 2 6 0 -3.289435 -1.447742 -0.106618 3 6 0 -4.488002 -0.807860 -0.813509 4 6 0 -4.526939 0.700700 -0.549032 5 6 0 -4.237877 0.977865 0.901457 6 1 0 -5.392487 -1.261439 -0.369111 7 1 0 -3.747502 1.164101 -1.165210 8 1 0 -4.406751 1.977359 1.291822 9 1 0 -3.251689 -2.524371 -0.258636 10 8 0 -3.411787 -1.250515 1.302348 11 8 0 -2.052095 -0.844975 -0.462920 12 8 0 -4.399704 -1.104005 -2.189602 13 1 0 -5.051679 -0.545286 -2.646960 14 8 0 -5.734772 1.278875 -1.031583 15 1 0 -6.464588 0.986697 -0.459647 16 6 0 -3.208869 0.323159 3.088219 17 8 0 -3.658647 -0.382882 4.116214 18 8 0 -2.363052 1.187679 3.257381 19 6 0 -4.728131 -1.344367 3.962305 20 1 0 -5.521803 -0.943631 3.326448 21 1 0 -4.337079 -2.273005 3.543881 22 1 0 -5.107300 -1.509512 4.969922 23 6 0 -0.377285 -0.184547 -1.976948 24 6 0 0.907529 -0.990180 -0.068897 25 6 0 0.930887 -2.281657 -0.895727 26 6 0 -0.512139 -2.601195 -1.376241 27 6 0 -1.353251 -1.319172 -1.628366 28 1 0 0.249948 -0.515169 -2.812682 29 1 0 1.260752 -3.088570 -0.228698 30 1 0 -0.399804 -3.108608 -2.343702 31 1 0 -2.060887 -1.472070 -2.445434 32 1 0 0.221062 -1.158097 0.771447 33 8 0 0.441811 0.128223 -0.844690 34 8 0 2.103540 -0.609691 0.552857 35 8 0 1.769759 -2.184871 -2.032906 36 1 0 2.671697 -2.432971 -1.742135 37 8 0 -1.213920 -3.407256 -0.442195 38 1 0 -0.859019 -4.308671 -0.489505 39 6 0 -1.123454 1.051312 -2.470747 40 8 0 -1.132765 2.094385 -1.606620 41 8 0 -1.661498 1.070682 -3.550847 42 6 0 -1.762378 3.296557 -2.122381 43 1 0 -1.313127 3.573222 -3.077225 44 1 0 -2.833656 3.133843 -2.260182 45 1 0 -1.579117 4.067088 -1.373384 46 6 0 3.710906 1.190342 0.311193 47 6 0 5.119411 0.177940 1.947257 48 6 0 4.799651 -1.222827 1.408584 49 6 0 4.389786 -1.146562 -0.066813 50 6 0 3.214017 -0.177484 -0.237951 51 1 0 4.590029 1.487185 -0.271533 52 1 0 3.961667 -1.632904 1.977472 53 1 0 5.235806 -0.756880 -0.653512 54 1 0 2.927131 -0.092047 -1.289156 55 1 0 5.206925 0.169375 3.037674 56 8 0 4.064226 1.088411 1.683818 57 8 0 6.336336 0.563083 1.338555 58 1 0 6.710176 1.313211 1.828167 59 8 0 5.882173 -2.123898 1.566974 60 1 0 6.689801 -1.631010 1.334061 61 8 0 4.040121 -2.441178 -0.539121 62 1 0 4.709829 -3.054313 -0.184422 63 6 0 2.618163 2.252842 0.207319 64 8 0 2.502530 2.953807 -0.932002 65 8 0 1.815003 2.449489 1.095098 66 6 0 3.474291 2.903446 -1.994163 67 1 0 4.453419 3.247027 -1.648451 68 1 0 3.550481 1.900827 -2.424147 69 1 0 3.099816 3.591233 -2.752038 70 19 0 -0.670874 1.687053 1.181052 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1361772 0.0590418 0.0574347 Leave Link 202 at Thu Oct 23 03:59:41 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5999.4608540878 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= 70 NActive= 70 NUniq= 70 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 03:59:41 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= 668 RedAO= T EigKep= 1.01D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 648 649 649 649 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 03:59:42 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:59:43 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.000240 0.000053 -0.000142 Rot= 1.000000 0.000006 -0.000005 -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 03:59:44 2014, MaxMem= 1048576000 cpu: 8.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00626789234 DIIS: error= 1.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00626789234 IErMin= 1 ErrMin= 1.64D-04 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 2.78D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.923 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=1.01D-03 OVMax= 1.20D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 1.00D+00 E= -2772.00632362712 Delta-E= -0.000055734778 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00632362712 IErMin= 2 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-07 BMatP= 2.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.805D-01 0.108D+01 Coeff: -0.805D-01 0.108D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=1.35D-04 DE=-5.57D-05 OVMax= 1.68D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 1.09D+00 E= -2772.00632406920 Delta-E= -0.000000442084 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00632406920 IErMin= 3 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 3.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-01 0.602D+00 0.449D+00 Coeff: -0.508D-01 0.602D+00 0.449D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.58D-07 MaxDP=7.98D-05 DE=-4.42D-07 OVMax= 1.11D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.40D-07 CP: 1.00D+00 1.10D+00 5.65D-01 E= -2772.00632431345 Delta-E= -0.000000244250 Rises=F Damp=F DIIS: error= 3.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00632431345 IErMin= 4 ErrMin= 3.46D-06 ErrMax= 3.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-08 BMatP= 3.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-01 0.167D+00 0.253D+00 0.595D+00 Coeff: -0.151D-01 0.167D+00 0.253D+00 0.595D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=3.39D-05 DE=-2.44D-07 OVMax= 5.35D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 1.00D+00 1.10D+00 6.38D-01 7.56D-01 E= -2772.00632433349 Delta-E= -0.000000020038 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00632433349 IErMin= 5 ErrMin= 1.99D-06 ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-09 BMatP= 3.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-02 0.526D-01 0.125D+00 0.393D+00 0.435D+00 Coeff: -0.514D-02 0.526D-01 0.125D+00 0.393D+00 0.435D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=1.26D-05 DE=-2.00D-08 OVMax= 2.39D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.67D-08 CP: 1.00D+00 1.10D+00 6.46D-01 8.06D-01 5.53D-01 E= -2772.00632433902 Delta-E= -0.000000005526 Rises=F Damp=F DIIS: error= 3.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00632433902 IErMin= 6 ErrMin= 3.74D-07 ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-10 BMatP= 7.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-04-0.293D-02 0.210D-01 0.100D+00 0.220D+00 0.662D+00 Coeff: -0.286D-04-0.293D-02 0.210D-01 0.100D+00 0.220D+00 0.662D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.42D-08 MaxDP=2.93D-06 DE=-5.53D-09 OVMax= 4.72D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.16D-08 CP: 1.00D+00 1.10D+00 6.51D-01 8.16D-01 6.05D-01 CP: 6.77D-01 E= -2772.00632433944 Delta-E= -0.000000000420 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00632433944 IErMin= 7 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-11 BMatP= 3.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-03-0.678D-02 0.987D-03 0.233D-01 0.881D-01 0.381D+00 Coeff-Com: 0.513D+00 Coeff: 0.463D-03-0.678D-02 0.987D-03 0.233D-01 0.881D-01 0.381D+00 Coeff: 0.513D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=8.84D-07 DE=-4.20D-10 OVMax= 1.55D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.89D-09 CP: 1.00D+00 1.10D+00 6.51D-01 8.18D-01 6.14D-01 CP: 7.51D-01 5.97D-01 E= -2772.00632433942 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 3.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2772.00632433944 IErMin= 8 ErrMin= 3.34D-08 ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 5.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-03-0.299D-02-0.944D-03 0.418D-02 0.266D-01 0.134D+00 Coeff-Com: 0.249D+00 0.591D+00 Coeff: 0.218D-03-0.299D-02-0.944D-03 0.418D-02 0.266D-01 0.134D+00 Coeff: 0.249D+00 0.591D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.66D-09 MaxDP=3.62D-07 DE= 1.82D-11 OVMax= 9.16D-07 SCF Done: E(RB3LYP) = -2772.00632434 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0072 KE= 2.752231961780D+03 PE=-1.847965288842D+04 EE= 6.955953748211D+03 Leave Link 502 at Thu Oct 23 04:01:58 2014, MaxMem= 1048576000 cpu: 1067.8 (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 04:01:58 2014, MaxMem= 1048576000 cpu: 3.5 (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 04:01:58 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 04:02:53 2014, MaxMem= 1048576000 cpu: 438.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.48121836D-01 3.06379204D-01 2.92586986D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077625 0.000036368 -0.000052902 2 6 0.000036216 0.000029234 -0.000051771 3 6 0.000011888 -0.000005329 0.000056374 4 6 0.000067025 0.000020089 -0.000020499 5 6 -0.000032250 -0.000009180 0.000026445 6 1 0.000019217 0.000011815 0.000001096 7 1 -0.000033694 -0.000032753 0.000002622 8 1 0.000004590 -0.000011766 -0.000001755 9 1 -0.000012340 0.000035609 0.000006541 10 8 0.000067706 0.000056968 0.000005046 11 8 -0.000015434 -0.000162024 -0.000035733 12 8 0.000005311 -0.000044402 -0.000025138 13 1 -0.000013193 0.000034945 -0.000015899 14 8 -0.000009755 0.000019238 -0.000020221 15 1 -0.000020769 -0.000008114 0.000010902 16 6 -0.000025078 -0.000086669 0.000107269 17 8 -0.000068450 0.000150105 -0.000032167 18 8 0.000076438 -0.000065315 -0.000036314 19 6 0.000042626 -0.000061959 -0.000003705 20 1 -0.000007208 0.000013284 0.000016928 21 1 -0.000003220 0.000003387 -0.000023205 22 1 0.000016756 -0.000015893 -0.000009336 23 6 0.000148395 0.000023173 -0.000018171 24 6 0.000057946 -0.000079551 0.000096939 25 6 -0.000089596 0.000003901 0.000007973 26 6 0.000164270 0.000002784 -0.000090841 27 6 -0.000140956 0.000156996 0.000086843 28 1 -0.000010661 0.000016055 -0.000002740 29 1 -0.000016840 -0.000004943 -0.000003776 30 1 -0.000017435 0.000013922 0.000041394 31 1 0.000032215 -0.000006957 0.000005094 32 1 0.000006764 -0.000004567 -0.000038694 33 8 -0.000024301 -0.000032006 -0.000089943 34 8 -0.000032951 0.000034730 -0.000010247 35 8 -0.000027020 0.000030324 -0.000052140 36 1 0.000065359 -0.000029343 0.000014154 37 8 -0.000066935 -0.000045502 0.000058893 38 1 0.000034736 -0.000027566 0.000012208 39 6 -0.000150298 0.000106247 0.000130803 40 8 0.000023146 -0.000021625 -0.000111101 41 8 0.000001098 -0.000100490 -0.000097483 42 6 -0.000034591 -0.000068540 0.000036451 43 1 -0.000011681 0.000055936 0.000009309 44 1 0.000003990 0.000039186 -0.000078636 45 1 0.000049031 -0.000038062 0.000013024 46 6 0.000048928 -0.000068989 0.000089524 47 6 -0.000029597 0.000016826 0.000015677 48 6 -0.000094570 -0.000004525 -0.000006147 49 6 0.000048607 0.000064153 -0.000014306 50 6 -0.000001731 0.000060777 -0.000004209 51 1 -0.000011262 0.000017631 0.000003012 52 1 0.000025617 0.000010089 -0.000015847 53 1 -0.000021466 -0.000027547 0.000028371 54 1 -0.000001194 -0.000000525 0.000047690 55 1 0.000006190 -0.000010430 -0.000024033 56 8 -0.000025627 0.000026079 -0.000074905 57 8 0.000014328 -0.000040010 -0.000006601 58 1 0.000011197 0.000027483 0.000009850 59 8 0.000029945 -0.000039926 0.000013322 60 1 0.000029493 0.000026124 -0.000001809 61 8 -0.000065080 -0.000047306 -0.000028913 62 1 0.000026705 -0.000014078 0.000006286 63 6 -0.000132375 0.000064292 0.000028617 64 8 0.000076426 -0.000020751 0.000021502 65 8 0.000109090 -0.000008975 -0.000064194 66 6 -0.000059134 -0.000012066 0.000018942 67 1 0.000004421 0.000013150 0.000011231 68 1 0.000020696 0.000027704 -0.000009710 69 1 -0.000004786 -0.000018997 -0.000009472 70 19 0.000002734 0.000028077 0.000142230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164270 RMS 0.000051558 Leave Link 716 at Thu Oct 23 04:02:53 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. Internal Forces: Max 0.000164091 RMS 0.000032191 Search for a local minimum. Step number 37 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32191D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 DE= -3.57D-06 DEPred=-2.41D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 9.6527D-01 9.4866D-02 Trust test= 1.48D+00 RLast= 3.16D-02 DXMaxT set to 5.74D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 ITU= 0 0 1 0 1 1 1 0 -1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00055 0.00175 0.00286 0.00334 0.00509 Eigenvalues --- 0.00526 0.00586 0.00621 0.00737 0.00767 Eigenvalues --- 0.00874 0.01088 0.01229 0.01335 0.01411 Eigenvalues --- 0.01519 0.01523 0.01570 0.01583 0.01609 Eigenvalues --- 0.01633 0.01661 0.01697 0.01819 0.01886 Eigenvalues --- 0.01995 0.02055 0.02257 0.02291 0.02542 Eigenvalues --- 0.02787 0.02881 0.03187 0.03452 0.03541 Eigenvalues --- 0.03576 0.04044 0.04215 0.04360 0.04495 Eigenvalues --- 0.04633 0.04790 0.04848 0.04893 0.04925 Eigenvalues --- 0.04943 0.05084 0.05147 0.05213 0.05281 Eigenvalues --- 0.05415 0.05459 0.05747 0.05822 0.06009 Eigenvalues --- 0.06108 0.06155 0.06370 0.06530 0.06680 Eigenvalues --- 0.06806 0.06877 0.06937 0.06965 0.07139 Eigenvalues --- 0.07200 0.07371 0.07632 0.07775 0.07873 Eigenvalues --- 0.08242 0.08501 0.08758 0.09180 0.09275 Eigenvalues --- 0.09391 0.09796 0.10113 0.10229 0.10304 Eigenvalues --- 0.10440 0.10750 0.10824 0.10833 0.11644 Eigenvalues --- 0.11965 0.12869 0.14038 0.14442 0.14996 Eigenvalues --- 0.15324 0.15626 0.15803 0.15952 0.15962 Eigenvalues --- 0.15996 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16043 0.16062 0.16084 0.16142 0.16197 Eigenvalues --- 0.16303 0.16937 0.17361 0.18222 0.18300 Eigenvalues --- 0.18818 0.19252 0.19441 0.19781 0.19998 Eigenvalues --- 0.20393 0.20526 0.21268 0.22939 0.22983 Eigenvalues --- 0.23342 0.23644 0.24514 0.24941 0.24994 Eigenvalues --- 0.25109 0.25512 0.25856 0.26223 0.26348 Eigenvalues --- 0.26636 0.26886 0.26927 0.27139 0.27958 Eigenvalues --- 0.28212 0.28991 0.29402 0.30068 0.30211 Eigenvalues --- 0.31027 0.31360 0.31383 0.31517 0.31566 Eigenvalues --- 0.31600 0.31644 0.31693 0.31754 0.31834 Eigenvalues --- 0.31967 0.32020 0.32088 0.32195 0.33381 Eigenvalues --- 0.33563 0.33791 0.33976 0.34022 0.34109 Eigenvalues --- 0.34161 0.34193 0.34305 0.34401 0.34416 Eigenvalues --- 0.34835 0.35944 0.36618 0.39230 0.40233 Eigenvalues --- 0.40683 0.40816 0.42274 0.42577 0.42810 Eigenvalues --- 0.43123 0.43508 0.43758 0.44217 0.44573 Eigenvalues --- 0.44754 0.44850 0.45186 0.45631 0.45755 Eigenvalues --- 0.45889 0.47560 0.48138 0.52605 0.54430 Eigenvalues --- 0.56506 0.56965 0.57633 0.57740 0.57827 Eigenvalues --- 0.57887 0.58109 0.58185 0.95832 0.98486 Eigenvalues --- 1.01435 1.02377 1.40589 2.65610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-8.36843447D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.26D-05 SmlDif= 1.00D-05 RMS Error= 0.1096647266D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.76906 -0.33770 -1.02002 0.51632 0.07234 Iteration 1 RMS(Cart)= 0.00266971 RMS(Int)= 0.00002399 Iteration 2 RMS(Cart)= 0.00001129 RMS(Int)= 0.00002221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002221 ITry= 1 IFail=0 DXMaxC= 1.84D-02 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53404 -0.00001 -0.00004 -0.00001 -0.00006 2.53398 R2 2.59775 -0.00004 -0.00009 0.00004 -0.00005 2.59770 R3 2.85255 0.00002 0.00016 0.00008 0.00024 2.85279 R4 2.89425 -0.00001 -0.00006 -0.00008 -0.00013 2.89412 R5 2.05595 -0.00004 -0.00009 0.00003 -0.00006 2.05590 R6 2.69844 -0.00003 -0.00035 0.00006 -0.00029 2.69815 R7 2.68666 -0.00009 0.00031 -0.00025 0.00006 2.68673 R8 2.89518 0.00001 -0.00006 0.00002 -0.00004 2.89514 R9 2.08840 -0.00002 0.00000 -0.00003 -0.00003 2.08837 R10 2.66520 0.00004 0.00010 0.00001 0.00011 2.66531 R11 2.84358 0.00003 0.00019 -0.00003 0.00016 2.84374 R12 2.07176 -0.00004 -0.00001 -0.00002 -0.00003 2.07173 R13 2.68979 0.00003 -0.00019 0.00009 -0.00010 2.68970 R14 2.05267 -0.00001 -0.00001 0.00000 0.00000 2.05267 R15 2.71983 -0.00011 0.00028 -0.00026 0.00003 2.71986 R16 1.83840 0.00004 0.00001 0.00001 0.00002 1.83842 R17 1.83713 0.00002 0.00000 0.00001 0.00000 1.83713 R18 2.50527 -0.00008 0.00006 -0.00013 -0.00007 2.50520 R19 2.30780 0.00000 -0.00003 0.00000 -0.00002 2.30778 R20 2.73321 0.00000 -0.00011 0.00004 -0.00006 2.73315 R21 2.06562 0.00000 0.00009 0.00001 0.00010 2.06572 R22 2.06177 0.00000 -0.00001 0.00000 -0.00001 2.06176 R23 2.05827 -0.00001 -0.00005 -0.00002 -0.00006 2.05821 R24 2.90391 0.00000 0.00002 0.00008 0.00010 2.90401 R25 2.07111 -0.00001 -0.00003 -0.00002 -0.00005 2.07106 R26 2.70617 -0.00003 -0.00001 -0.00003 -0.00004 2.70613 R27 2.88328 0.00004 -0.00009 0.00011 0.00003 2.88330 R28 2.89819 0.00000 -0.00019 0.00003 -0.00016 2.89803 R29 2.07493 -0.00003 -0.00011 0.00001 -0.00010 2.07483 R30 2.71856 0.00006 0.00066 -0.00004 0.00062 2.71918 R31 2.64683 0.00000 -0.00017 -0.00002 -0.00018 2.64664 R32 2.93688 -0.00006 0.00007 -0.00013 -0.00005 2.93683 R33 2.07427 0.00000 -0.00006 0.00000 -0.00007 2.07420 R34 2.67665 0.00005 0.00012 0.00004 0.00016 2.67681 R35 2.93645 0.00007 0.00012 0.00005 0.00017 2.93662 R36 2.07532 -0.00005 -0.00003 -0.00004 -0.00007 2.07525 R37 2.68226 0.00011 -0.00027 0.00022 -0.00005 2.68221 R38 2.06294 -0.00002 -0.00004 0.00002 -0.00002 2.06292 R39 2.70260 0.00000 -0.00014 0.00005 -0.00009 2.70251 R40 1.85115 0.00007 -0.00008 0.00005 -0.00003 1.85112 R41 1.83288 0.00004 -0.00001 0.00001 0.00000 1.83288 R42 2.55973 -0.00006 0.00015 -0.00009 0.00005 2.55977 R43 2.28061 0.00009 -0.00003 0.00000 -0.00003 2.28058 R44 7.05671 0.00008 0.00193 0.00056 0.00253 7.05924 R45 2.74345 0.00002 -0.00003 0.00000 -0.00004 2.74341 R46 5.39495 0.00006 0.00257 0.00008 0.00253 5.39749 R47 2.06153 0.00000 -0.00003 0.00005 0.00003 2.06156 R48 2.06413 0.00000 -0.00001 -0.00003 -0.00005 2.06409 R49 2.05997 -0.00001 0.00001 0.00001 0.00002 2.06000 R50 7.24398 -0.00001 0.00216 0.00049 0.00271 7.24669 R51 2.93936 0.00002 -0.00005 0.00002 -0.00003 2.93933 R52 2.07056 -0.00001 -0.00008 0.00001 -0.00006 2.07049 R53 2.68536 -0.00008 0.00019 -0.00015 0.00004 2.68539 R54 2.88688 0.00002 0.00020 0.00003 0.00022 2.88711 R55 2.89971 0.00000 -0.00011 0.00004 -0.00007 2.89964 R56 2.06728 -0.00002 0.00000 -0.00001 -0.00001 2.06727 R57 2.68033 0.00001 0.00006 0.00000 0.00005 2.68039 R58 2.67232 0.00002 -0.00014 0.00007 -0.00007 2.67224 R59 2.89727 -0.00002 0.00004 0.00001 0.00005 2.89731 R60 2.06492 -0.00003 -0.00003 0.00000 -0.00003 2.06489 R61 2.67840 0.00006 0.00019 0.00004 0.00023 2.67863 R62 2.89741 0.00000 -0.00014 0.00007 -0.00007 2.89734 R63 2.08026 -0.00004 0.00001 -0.00005 -0.00004 2.08023 R64 2.68672 0.00007 0.00006 0.00005 0.00011 2.68683 R65 2.06546 -0.00005 -0.00002 -0.00001 -0.00004 2.06542 R66 1.83427 0.00003 0.00000 0.00002 0.00001 1.83428 R67 1.84135 0.00004 0.00003 0.00002 0.00005 1.84139 R68 1.84213 0.00003 0.00011 -0.00002 0.00010 1.84222 R69 2.53729 -0.00003 -0.00004 0.00001 -0.00003 2.53725 R70 2.29264 -0.00012 -0.00004 -0.00002 -0.00006 2.29258 R71 2.72215 -0.00003 0.00003 -0.00004 -0.00001 2.72214 R72 2.06686 0.00001 -0.00001 0.00001 0.00000 2.06686 R73 2.06658 -0.00002 -0.00002 -0.00001 -0.00003 2.06656 R74 2.05942 0.00000 0.00000 0.00000 0.00000 2.05941 A1 2.18375 0.00001 0.00010 0.00004 0.00013 2.18388 A2 2.14316 0.00010 0.00012 0.00013 0.00025 2.14341 A3 1.95060 -0.00011 -0.00026 -0.00017 -0.00043 1.95017 A4 1.95638 0.00000 -0.00002 0.00001 -0.00001 1.95638 A5 1.90779 -0.00001 0.00027 -0.00008 0.00018 1.90797 A6 1.96956 0.00003 -0.00027 -0.00004 -0.00031 1.96925 A7 1.85201 0.00000 0.00009 0.00006 0.00016 1.85217 A8 1.93301 0.00001 -0.00016 0.00018 0.00003 1.93303 A9 1.83723 -0.00004 0.00013 -0.00014 -0.00001 1.83722 A10 1.93007 0.00000 0.00009 0.00004 0.00013 1.93020 A11 1.85815 -0.00001 0.00018 -0.00007 0.00011 1.85826 A12 1.88979 0.00001 -0.00018 0.00000 -0.00018 1.88961 A13 1.89011 0.00000 -0.00014 0.00004 -0.00009 1.89002 A14 1.95712 -0.00001 0.00012 -0.00008 0.00004 1.95715 A15 1.93629 0.00000 -0.00007 0.00007 0.00000 1.93629 A16 1.92079 0.00000 -0.00019 -0.00002 -0.00021 1.92058 A17 1.87665 -0.00002 -0.00005 0.00008 0.00003 1.87668 A18 1.94229 0.00001 0.00003 -0.00011 -0.00008 1.94221 A19 1.90428 0.00001 0.00007 0.00004 0.00012 1.90440 A20 1.99872 0.00000 -0.00002 0.00004 0.00002 1.99874 A21 1.81425 0.00000 0.00017 -0.00003 0.00014 1.81439 A22 2.11177 -0.00002 -0.00005 -0.00005 -0.00011 2.11167 A23 2.09099 0.00001 0.00018 0.00000 0.00018 2.09116 A24 2.07834 0.00001 -0.00011 0.00004 -0.00007 2.07827 A25 2.01169 0.00002 0.00033 0.00000 0.00032 2.01201 A26 2.07811 0.00016 0.00026 -0.00002 0.00024 2.07835 A27 1.87146 -0.00001 0.00004 -0.00015 -0.00011 1.87135 A28 1.89178 0.00001 0.00010 -0.00004 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-1.08566 D169 1.00870 0.00002 -0.00035 0.00041 0.00007 1.00877 D170 -0.73139 0.00001 0.00158 -0.00012 0.00146 -0.72993 D171 1.42435 -0.00001 0.00147 -0.00015 0.00131 1.42567 D172 -2.80971 0.00001 0.00138 -0.00006 0.00132 -2.80839 D173 -1.02567 -0.00003 0.00006 -0.00008 -0.00002 -1.02570 D174 1.01775 0.00001 0.00006 0.00001 0.00007 1.01782 D175 3.11538 0.00001 -0.00024 0.00004 -0.00020 3.11518 D176 -3.09867 -0.00003 0.00019 -0.00015 0.00003 -3.09863 D177 -1.05524 0.00002 0.00019 -0.00006 0.00013 -1.05511 D178 1.04239 0.00002 -0.00011 -0.00003 -0.00015 1.04224 D179 1.09597 -0.00003 -0.00001 -0.00011 -0.00012 1.09585 D180 3.13940 0.00001 -0.00001 -0.00002 -0.00003 3.13937 D181 -1.04616 0.00002 -0.00031 0.00001 -0.00030 -1.04646 D182 -0.74777 -0.00001 -0.00033 -0.00023 -0.00056 -0.74833 D183 -2.87175 0.00000 -0.00050 -0.00016 -0.00066 -2.87242 D184 1.34091 -0.00001 -0.00064 -0.00020 -0.00083 1.34008 D185 -0.16743 -0.00003 0.00187 -0.00128 0.00059 -0.16684 D186 3.02665 -0.00004 0.00194 -0.00112 0.00082 3.02747 D187 -1.06315 -0.00002 0.00086 -0.00056 0.00030 -1.06285 D188 1.09797 -0.00002 0.00092 -0.00053 0.00039 1.09836 D189 -3.12171 -0.00002 0.00104 -0.00060 0.00044 -3.12126 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.018377 0.001800 NO RMS Displacement 0.002668 0.001200 NO Predicted change in Energy=-2.233474D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:02:54 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.703556 0.033981 1.692260 2 6 0 -3.288885 -1.448293 -0.106482 3 6 0 -4.487763 -0.808451 -0.812729 4 6 0 -4.526949 0.700043 -0.548043 5 6 0 -4.238209 0.976743 0.902688 6 1 0 -5.392069 -1.262177 -0.368154 7 1 0 -3.747476 1.163658 -1.163987 8 1 0 -4.407825 1.975962 1.293428 9 1 0 -3.251055 -2.524853 -0.258751 10 8 0 -3.410263 -1.251187 1.302429 11 8 0 -2.051925 -0.845169 -0.463634 12 8 0 -4.399778 -1.104460 -2.188932 13 1 0 -5.052011 -0.545767 -2.645974 14 8 0 -5.734843 1.277973 -1.030581 15 1 0 -6.464538 0.986271 -0.458245 16 6 0 -3.208317 0.321296 3.089105 17 8 0 -3.662989 -0.380443 4.117844 18 8 0 -2.358464 1.181931 3.257757 19 6 0 -4.732658 -1.341415 3.962351 20 1 0 -5.530232 -0.935669 3.334514 21 1 0 -4.343924 -2.266561 3.534156 22 1 0 -5.105790 -1.514765 4.970808 23 6 0 -0.377394 -0.184815 -1.977752 24 6 0 0.907922 -0.989645 -0.069434 25 6 0 0.931762 -2.280984 -0.896305 26 6 0 -0.511351 -2.601549 -1.375784 27 6 0 -1.352842 -1.319834 -1.628763 28 1 0 0.249897 -0.515128 -2.813531 29 1 0 1.262570 -3.087772 -0.229648 30 1 0 -0.399367 -3.110083 -2.342657 31 1 0 -2.060354 -1.473265 -2.445825 32 1 0 0.221218 -1.157599 0.770641 33 8 0 0.441606 0.128643 -0.845644 34 8 0 2.103389 -0.608080 0.552491 35 8 0 1.770065 -2.183486 -2.033947 36 1 0 2.671823 -2.433024 -1.743908 37 8 0 -1.212052 -3.406726 -0.440208 38 1 0 -0.858325 -4.308566 -0.488189 39 6 0 -1.124825 1.050258 -2.471653 40 8 0 -1.134224 2.093666 -1.607894 41 8 0 -1.663149 1.068816 -3.551607 42 6 0 -1.763822 3.295659 -2.124028 43 1 0 -1.310691 3.575267 -3.076195 44 1 0 -2.834207 3.131643 -2.266937 45 1 0 -1.584999 4.064864 -1.372580 46 6 0 3.712111 1.190729 0.311220 47 6 0 5.119917 0.177211 1.947373 48 6 0 4.799424 -1.223189 1.408289 49 6 0 4.389511 -1.146399 -0.067092 50 6 0 3.214293 -0.176680 -0.238070 51 1 0 4.591369 1.487105 -0.271475 52 1 0 3.961407 -1.633163 1.977171 53 1 0 5.235746 -0.757064 -0.653677 54 1 0 2.927544 -0.090733 -1.289250 55 1 0 5.207018 0.168406 3.037815 56 8 0 4.065425 1.088505 1.683846 57 8 0 6.337365 0.561556 1.339300 58 1 0 6.711701 1.311214 1.829265 59 8 0 5.881803 -2.124752 1.565964 60 1 0 6.689615 -1.631567 1.334214 61 8 0 4.039455 -2.440974 -0.539402 62 1 0 4.709524 -3.053983 -0.185022 63 6 0 2.619917 2.253999 0.207710 64 8 0 2.504633 2.955685 -0.931181 65 8 0 1.816716 2.450402 1.095463 66 6 0 3.475722 2.905239 -1.993947 67 1 0 4.455485 3.247408 -1.648634 68 1 0 3.550449 1.902940 -2.424894 69 1 0 3.101615 3.594246 -2.750891 70 19 0 -0.669417 1.687710 1.180866 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1361605 0.0590319 0.0574206 Leave Link 202 at Thu Oct 23 04:02:54 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5999.0835896780 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= 70 NActive= 70 NUniq= 70 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 04:02:54 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= 668 RedAO= T EigKep= 1.01D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 650 650 651 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 04:02:55 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:02:55 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.000409 -0.000127 0.000045 Rot= 1.000000 0.000002 -0.000023 -0.000011 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 04:02:57 2014, MaxMem= 1048576000 cpu: 8.2 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00626346720 DIIS: error= 1.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00626346720 IErMin= 1 ErrMin= 1.71D-04 ErrMax= 1.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-05 BMatP= 3.19D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.924 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=1.42D-03 OVMax= 1.70D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.46D-05 CP: 1.00D+00 E= -2772.00632698144 Delta-E= -0.000063514239 Rises=F Damp=F DIIS: error= 2.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00632698144 IErMin= 2 ErrMin= 2.16D-05 ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-07 BMatP= 3.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.751D-01 0.108D+01 Coeff: -0.751D-01 0.108D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=1.55D-04 DE=-6.35D-05 OVMax= 2.06D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.14D-06 CP: 1.00D+00 1.08D+00 E= -2772.00632744655 Delta-E= -0.000000465112 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00632744655 IErMin= 3 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-07 BMatP= 5.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-01 0.588D+00 0.461D+00 Coeff: -0.487D-01 0.588D+00 0.461D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=1.06D-04 DE=-4.65D-07 OVMax= 1.82D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.84D-07 CP: 1.00D+00 1.09D+00 4.98D-01 E= -2772.00632782315 Delta-E= -0.000000376602 Rises=F Damp=F DIIS: error= 9.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00632782315 IErMin= 4 ErrMin= 9.09D-06 ErrMax= 9.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-08 BMatP= 5.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.178D+00 0.276D+00 0.562D+00 Coeff: -0.159D-01 0.178D+00 0.276D+00 0.562D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.94D-07 MaxDP=4.86D-05 DE=-3.77D-07 OVMax= 6.83D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.68D-07 CP: 1.00D+00 1.10D+00 5.79D-01 7.07D-01 E= -2772.00632786762 Delta-E= -0.000000044471 Rises=F Damp=F DIIS: error= 3.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00632786762 IErMin= 5 ErrMin= 3.70D-06 ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 6.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.607D-02 0.641D-01 0.140D+00 0.364D+00 0.438D+00 Coeff: -0.607D-02 0.641D-01 0.140D+00 0.364D+00 0.438D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=1.96D-05 DE=-4.45D-08 OVMax= 2.76D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.28D-08 CP: 1.00D+00 1.10D+00 5.92D-01 7.49D-01 6.01D-01 E= -2772.00632787519 Delta-E= -0.000000007569 Rises=F Damp=F DIIS: error= 7.55D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00632787519 IErMin= 6 ErrMin= 7.55D-07 ErrMax= 7.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-10 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-03-0.166D-02 0.221D-01 0.882D-01 0.225D+00 0.667D+00 Coeff: -0.172D-03-0.166D-02 0.221D-01 0.882D-01 0.225D+00 0.667D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=3.16D-06 DE=-7.57D-09 OVMax= 5.70D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.53D-08 CP: 1.00D+00 1.10D+00 5.97D-01 7.63D-01 6.40D-01 CP: 6.80D-01 E= -2772.00632787536 Delta-E= -0.000000000167 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00632787536 IErMin= 7 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-11 BMatP= 6.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D-03-0.698D-02-0.135D-03 0.176D-01 0.872D-01 0.370D+00 Coeff-Com: 0.532D+00 Coeff: 0.446D-03-0.698D-02-0.135D-03 0.176D-01 0.872D-01 0.370D+00 Coeff: 0.532D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=9.30D-07 DE=-1.67D-10 OVMax= 2.18D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.35D-09 CP: 1.00D+00 1.10D+00 5.97D-01 7.65D-01 6.54D-01 CP: 7.42D-01 6.17D-01 E= -2772.00632787551 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 6.27D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00632787551 IErMin= 8 ErrMin= 6.27D-08 ErrMax= 6.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-12 BMatP= 8.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-03-0.369D-02-0.185D-02 0.224D-02 0.289D-01 0.148D+00 Coeff-Com: 0.296D+00 0.530D+00 Coeff: 0.258D-03-0.369D-02-0.185D-02 0.224D-02 0.289D-01 0.148D+00 Coeff: 0.296D+00 0.530D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=4.94D-07 DE=-1.51D-10 OVMax= 1.17D-06 SCF Done: E(RB3LYP) = -2772.00632788 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0072 KE= 2.752231222503D+03 PE=-1.847890674240D+04 EE= 6.955585602344D+03 Leave Link 502 at Thu Oct 23 04:05:11 2014, MaxMem= 1048576000 cpu: 1072.0 (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 04:05:12 2014, MaxMem= 1048576000 cpu: 3.4 (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 04:05:12 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 04:06:06 2014, MaxMem= 1048576000 cpu: 436.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.47714759D-01 3.08225281D-01 2.94365785D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029332 0.000036789 -0.000039900 2 6 0.000100856 0.000090969 -0.000155988 3 6 -0.000012932 -0.000032311 0.000006507 4 6 0.000093818 -0.000005984 0.000027426 5 6 -0.000037885 -0.000010573 -0.000015179 6 1 0.000010288 0.000004935 0.000001046 7 1 -0.000037826 -0.000022530 0.000002735 8 1 0.000002806 -0.000007731 0.000007763 9 1 -0.000007507 0.000013918 0.000016406 10 8 0.000027756 0.000030891 0.000089971 11 8 -0.000010206 -0.000186740 -0.000019117 12 8 -0.000011347 -0.000023528 0.000006563 13 1 -0.000004056 0.000028214 -0.000016980 14 8 -0.000033418 0.000047352 -0.000024636 15 1 -0.000014820 -0.000017927 0.000003547 16 6 -0.000021120 -0.000031434 0.000086539 17 8 0.000010791 0.000083183 -0.000031747 18 8 0.000036734 -0.000036004 -0.000038435 19 6 -0.000019642 -0.000055889 -0.000009231 20 1 0.000002370 0.000008507 0.000013086 21 1 -0.000002101 0.000001961 -0.000008382 22 1 0.000011400 -0.000004858 -0.000005937 23 6 0.000081711 -0.000011344 0.000018434 24 6 -0.000031030 0.000068923 -0.000003750 25 6 -0.000035772 -0.000029178 -0.000011677 26 6 0.000202317 0.000073795 -0.000089190 27 6 -0.000148349 0.000142596 0.000107940 28 1 -0.000007133 0.000008868 -0.000009108 29 1 -0.000014346 -0.000006385 0.000006954 30 1 -0.000024650 0.000013734 0.000026612 31 1 0.000026579 -0.000018277 0.000000449 32 1 0.000009387 -0.000023760 -0.000012896 33 8 0.000020988 -0.000096605 -0.000045417 34 8 -0.000015204 -0.000002681 0.000029013 35 8 -0.000047609 0.000003135 -0.000027489 36 1 0.000072281 0.000011258 0.000015894 37 8 -0.000120472 -0.000066201 0.000056508 38 1 0.000043369 -0.000017346 0.000018398 39 6 -0.000041558 0.000118199 0.000146388 40 8 -0.000007434 -0.000037674 -0.000135328 41 8 -0.000026429 -0.000056393 -0.000093298 42 6 -0.000017478 -0.000044591 0.000072513 43 1 -0.000013480 0.000036669 -0.000005798 44 1 0.000007597 0.000018846 -0.000067770 45 1 0.000033040 -0.000021873 -0.000005451 46 6 0.000007655 -0.000025152 0.000113298 47 6 -0.000049956 0.000035017 0.000049470 48 6 -0.000027867 -0.000039449 -0.000044236 49 6 0.000040689 0.000023523 0.000014963 50 6 0.000010549 0.000078104 -0.000046914 51 1 0.000002992 0.000027058 -0.000023189 52 1 0.000018906 0.000001631 -0.000014020 53 1 -0.000019068 -0.000021942 0.000019514 54 1 -0.000007633 -0.000013900 0.000027050 55 1 0.000005626 -0.000016135 -0.000017601 56 8 -0.000005997 0.000001505 -0.000080078 57 8 0.000028381 -0.000013826 -0.000032781 58 1 0.000001243 0.000022802 0.000006543 59 8 -0.000011508 0.000001351 0.000039905 60 1 0.000009208 0.000014132 -0.000008981 61 8 -0.000022490 -0.000041802 -0.000016393 62 1 -0.000004241 -0.000000846 -0.000009301 63 6 -0.000098034 -0.000001321 -0.000012029 64 8 0.000070461 -0.000003124 0.000011972 65 8 0.000072597 0.000009760 -0.000024224 66 6 -0.000043465 -0.000011246 0.000041510 67 1 0.000004262 0.000004190 0.000029664 68 1 0.000023719 0.000017117 -0.000014582 69 1 -0.000013582 -0.000027905 -0.000015952 70 19 0.000006599 0.000005533 0.000118408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202317 RMS 0.000048428 Leave Link 716 at Thu Oct 23 04:06:06 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 0.000161498 RMS 0.000027354 Search for a local minimum. Step number 38 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27354D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 DE= -3.54D-06 DEPred=-2.23D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 9.6527D-01 1.0927D-01 Trust test= 1.58D+00 RLast= 3.64D-02 DXMaxT set to 5.74D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 -1 ITU= 1 0 0 1 0 1 1 1 0 -1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00061 0.00159 0.00282 0.00311 0.00488 Eigenvalues --- 0.00523 0.00571 0.00621 0.00717 0.00764 Eigenvalues --- 0.00869 0.01092 0.01230 0.01333 0.01422 Eigenvalues --- 0.01502 0.01520 0.01566 0.01585 0.01591 Eigenvalues --- 0.01636 0.01665 0.01698 0.01789 0.01900 Eigenvalues --- 0.02005 0.02048 0.02186 0.02320 0.02541 Eigenvalues --- 0.02785 0.02875 0.03190 0.03441 0.03561 Eigenvalues --- 0.03575 0.04038 0.04218 0.04331 0.04493 Eigenvalues --- 0.04654 0.04795 0.04851 0.04891 0.04941 Eigenvalues --- 0.04961 0.05078 0.05148 0.05209 0.05273 Eigenvalues --- 0.05417 0.05458 0.05732 0.05804 0.06015 Eigenvalues --- 0.06117 0.06163 0.06377 0.06529 0.06680 Eigenvalues --- 0.06779 0.06848 0.06918 0.06956 0.07119 Eigenvalues --- 0.07178 0.07382 0.07645 0.07756 0.07842 Eigenvalues --- 0.08105 0.08508 0.08783 0.09159 0.09340 Eigenvalues --- 0.09395 0.09763 0.10116 0.10227 0.10305 Eigenvalues --- 0.10441 0.10738 0.10829 0.10836 0.11613 Eigenvalues --- 0.11930 0.12877 0.13671 0.14442 0.14969 Eigenvalues --- 0.15308 0.15633 0.15800 0.15953 0.15969 Eigenvalues --- 0.15993 0.15996 0.16004 0.16012 0.16016 Eigenvalues --- 0.16033 0.16064 0.16079 0.16125 0.16203 Eigenvalues --- 0.16311 0.16930 0.17376 0.18213 0.18327 Eigenvalues --- 0.18846 0.19253 0.19471 0.19786 0.19987 Eigenvalues --- 0.20390 0.20534 0.21129 0.22967 0.23127 Eigenvalues --- 0.23408 0.23628 0.24470 0.24891 0.24999 Eigenvalues --- 0.25119 0.25249 0.25838 0.26260 0.26472 Eigenvalues --- 0.26644 0.26896 0.26913 0.27136 0.27987 Eigenvalues --- 0.28212 0.29026 0.29296 0.29973 0.30205 Eigenvalues --- 0.31027 0.31347 0.31391 0.31515 0.31562 Eigenvalues --- 0.31581 0.31618 0.31722 0.31760 0.31856 Eigenvalues --- 0.31972 0.32031 0.32093 0.32206 0.33362 Eigenvalues --- 0.33521 0.33776 0.33976 0.33999 0.34096 Eigenvalues --- 0.34143 0.34199 0.34236 0.34389 0.34415 Eigenvalues --- 0.34698 0.35087 0.36580 0.39312 0.40311 Eigenvalues --- 0.40460 0.40966 0.42323 0.42786 0.42884 Eigenvalues --- 0.43123 0.43374 0.43772 0.44221 0.44601 Eigenvalues --- 0.44726 0.44889 0.45048 0.45487 0.45739 Eigenvalues --- 0.45817 0.47516 0.49501 0.52673 0.54450 Eigenvalues --- 0.56234 0.57076 0.57336 0.57642 0.57783 Eigenvalues --- 0.57895 0.58077 0.58176 0.96035 0.98678 Eigenvalues --- 1.01037 1.02339 1.40285 2.64833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-5.43303467D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.08D-06 SmlDif= 1.00D-05 RMS Error= 0.7973844165D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.48705 -0.17325 -0.61694 0.25920 0.04394 Iteration 1 RMS(Cart)= 0.00264578 RMS(Int)= 0.00000679 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 ITry= 1 IFail=0 DXMaxC= 1.46D-02 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53398 -0.00001 -0.00005 0.00000 -0.00005 2.53393 R2 2.59770 -0.00002 -0.00004 0.00000 -0.00004 2.59766 R3 2.85279 0.00001 0.00018 0.00006 0.00024 2.85302 R4 2.89412 0.00002 -0.00008 0.00009 0.00000 2.89412 R5 2.05590 -0.00002 -0.00003 -0.00001 -0.00004 2.05585 R6 2.69815 0.00006 -0.00012 0.00017 0.00005 2.69820 R7 2.68673 -0.00012 -0.00006 -0.00015 -0.00021 2.68651 R8 2.89514 0.00001 0.00000 0.00001 0.00001 2.89514 R9 2.08837 -0.00001 -0.00002 -0.00001 -0.00002 2.08835 R10 2.66531 0.00001 0.00006 -0.00001 0.00005 2.66537 R11 2.84374 -0.00001 0.00009 -0.00006 0.00003 2.84377 R12 2.07173 -0.00004 -0.00003 -0.00005 -0.00008 2.07165 R13 2.68970 0.00006 -0.00002 0.00006 0.00004 2.68973 R14 2.05267 0.00000 -0.00001 0.00001 0.00000 2.05267 R15 2.71986 -0.00013 -0.00010 -0.00010 -0.00020 2.71965 R16 1.83842 0.00003 0.00003 0.00000 0.00003 1.83845 R17 1.83713 0.00002 0.00002 0.00000 0.00002 1.83715 R18 2.50520 -0.00005 -0.00011 -0.00001 -0.00012 2.50509 R19 2.30778 0.00000 0.00000 0.00000 0.00000 2.30777 R20 2.73315 0.00004 -0.00003 0.00009 0.00006 2.73320 R21 2.06572 -0.00001 0.00004 0.00000 0.00004 2.06576 R22 2.06176 0.00000 0.00000 -0.00002 -0.00002 2.06174 R23 2.05821 -0.00001 -0.00004 -0.00002 -0.00005 2.05816 R24 2.90401 -0.00001 0.00004 0.00001 0.00005 2.90406 R25 2.07106 0.00000 -0.00002 0.00000 -0.00003 2.07104 R26 2.70613 -0.00004 -0.00009 -0.00003 -0.00011 2.70602 R27 2.88330 0.00003 0.00005 0.00005 0.00009 2.88339 R28 2.89803 -0.00001 -0.00013 0.00005 -0.00008 2.89795 R29 2.07483 -0.00001 -0.00007 0.00002 -0.00006 2.07477 R30 2.71918 -0.00005 0.00038 -0.00016 0.00022 2.71941 R31 2.64664 -0.00001 -0.00015 0.00004 -0.00011 2.64653 R32 2.93683 -0.00006 -0.00014 -0.00002 -0.00016 2.93667 R33 2.07420 0.00000 -0.00003 0.00001 -0.00003 2.07418 R34 2.67681 0.00002 0.00012 -0.00002 0.00010 2.67691 R35 2.93662 0.00005 0.00022 0.00001 0.00023 2.93685 R36 2.07525 -0.00003 -0.00006 -0.00002 -0.00009 2.07517 R37 2.68221 0.00014 0.00006 0.00015 0.00020 2.68241 R38 2.06292 -0.00002 -0.00003 0.00001 -0.00002 2.06290 R39 2.70251 0.00001 -0.00008 0.00011 0.00003 2.70254 R40 1.85112 0.00007 0.00001 0.00002 0.00003 1.85115 R41 1.83288 0.00003 0.00002 0.00001 0.00003 1.83291 R42 2.55977 -0.00008 -0.00007 -0.00010 -0.00017 2.55961 R43 2.28058 0.00009 0.00003 0.00000 0.00003 2.28061 R44 7.05924 0.00005 0.00134 0.00252 0.00386 7.06311 R45 2.74341 0.00000 -0.00006 -0.00002 -0.00009 2.74332 R46 5.39749 0.00007 0.00208 0.00223 0.00429 5.40177 R47 2.06156 0.00001 0.00001 0.00005 0.00006 2.06162 R48 2.06409 0.00000 0.00001 -0.00005 -0.00004 2.06404 R49 2.06000 -0.00001 0.00000 -0.00002 -0.00002 2.05998 R50 7.24669 0.00000 0.00152 0.00302 0.00455 7.25123 R51 2.93933 0.00000 -0.00007 -0.00003 -0.00009 2.93924 R52 2.07049 0.00002 -0.00001 0.00004 0.00003 2.07053 R53 2.68539 -0.00009 -0.00004 -0.00010 -0.00013 2.68526 R54 2.88711 -0.00002 0.00015 -0.00008 0.00007 2.88717 R55 2.89964 0.00002 0.00001 0.00004 0.00005 2.89969 R56 2.06727 -0.00002 -0.00002 -0.00001 -0.00003 2.06724 R57 2.68039 -0.00001 0.00001 -0.00003 -0.00002 2.68036 R58 2.67224 0.00004 0.00000 0.00003 0.00003 2.67227 R59 2.89731 -0.00002 -0.00002 -0.00002 -0.00004 2.89727 R60 2.06489 -0.00002 -0.00004 -0.00001 -0.00005 2.06484 R61 2.67863 -0.00001 0.00016 -0.00006 0.00010 2.67873 R62 2.89734 0.00001 -0.00003 0.00009 0.00006 2.89740 R63 2.08023 -0.00003 -0.00005 -0.00002 -0.00007 2.08015 R64 2.68683 0.00006 0.00014 -0.00001 0.00012 2.68695 R65 2.06542 -0.00002 -0.00003 -0.00001 -0.00004 2.06538 R66 1.83428 0.00002 0.00002 0.00000 0.00002 1.83430 R67 1.84139 0.00002 0.00004 -0.00001 0.00003 1.84142 R68 1.84222 -0.00001 0.00007 -0.00004 0.00003 1.84226 R69 2.53725 -0.00006 -0.00011 -0.00004 -0.00015 2.53710 R70 2.29258 -0.00006 -0.00006 0.00001 -0.00005 2.29253 R71 2.72214 -0.00005 -0.00006 -0.00003 -0.00009 2.72206 R72 2.06686 0.00001 0.00002 0.00001 0.00003 2.06689 R73 2.06656 -0.00001 -0.00002 0.00000 -0.00001 2.06654 R74 2.05941 0.00000 0.00000 0.00000 -0.00001 2.05941 A1 2.18388 0.00002 0.00012 -0.00001 0.00011 2.18399 A2 2.14341 0.00005 0.00032 -0.00009 0.00024 2.14364 A3 1.95017 -0.00007 -0.00049 0.00010 -0.00039 1.94978 A4 1.95638 -0.00002 -0.00006 -0.00004 -0.00010 1.95627 A5 1.90797 -0.00001 0.00004 0.00007 0.00010 1.90808 A6 1.96925 0.00009 -0.00005 0.00011 0.00005 1.96930 A7 1.85217 0.00001 0.00007 -0.00019 -0.00012 1.85204 A8 1.93303 -0.00001 0.00000 -0.00006 -0.00006 1.93297 A9 1.83722 -0.00007 0.00003 0.00010 0.00014 1.83735 A10 1.93020 -0.00001 0.00010 0.00001 0.00010 1.93031 A11 1.85826 -0.00001 0.00001 0.00009 0.00010 1.85837 A12 1.88961 0.00002 -0.00005 -0.00004 -0.00009 1.88953 A13 1.89002 0.00000 -0.00008 -0.00004 -0.00012 1.88989 A14 1.95715 -0.00001 0.00002 -0.00002 0.00001 1.95716 A15 1.93629 0.00000 -0.00001 0.00001 0.00000 1.93629 A16 1.92058 0.00001 -0.00016 0.00011 -0.00005 1.92053 A17 1.87668 -0.00001 0.00003 -0.00006 -0.00003 1.87665 A18 1.94221 0.00000 -0.00009 0.00004 -0.00004 1.94217 A19 1.90440 0.00001 0.00024 -0.00018 0.00007 1.90447 A20 1.99874 -0.00001 -0.00004 0.00007 0.00003 1.99878 A21 1.81439 0.00000 0.00004 -0.00002 0.00002 1.81442 A22 2.11167 0.00000 -0.00010 0.00001 -0.00009 2.11157 A23 2.09116 -0.00001 0.00010 -0.00005 0.00005 2.09121 A24 2.07827 0.00001 0.00000 0.00003 0.00002 2.07829 A25 2.01201 -0.00001 0.00023 0.00004 0.00027 2.01228 A26 2.07835 0.00016 0.00022 0.00001 0.00022 2.07857 A27 1.87135 0.00000 -0.00009 0.00011 0.00002 1.87137 A28 1.89184 0.00000 0.00002 -0.00002 0.00000 1.89184 A29 2.09991 0.00002 0.00008 0.00014 0.00021 2.10012 A30 2.08312 -0.00005 -0.00010 -0.00009 -0.00019 2.08293 A31 2.09965 0.00003 0.00002 -0.00005 -0.00002 2.09963 A32 2.11991 0.00000 -0.00021 0.00001 -0.00020 2.11971 A33 1.93344 -0.00001 -0.00015 -0.00011 -0.00026 1.93317 A34 1.91993 0.00001 0.00014 0.00021 0.00035 1.92028 A35 1.83338 -0.00001 -0.00002 -0.00017 -0.00019 1.83320 A36 1.92761 0.00001 0.00004 0.00007 0.00011 1.92772 A37 1.91868 0.00000 -0.00001 -0.00002 -0.00003 1.91864 A38 1.92889 0.00000 0.00000 0.00001 0.00002 1.92891 A39 1.89009 0.00002 0.00015 -0.00003 0.00011 1.89020 A40 1.92321 -0.00001 -0.00003 -0.00004 -0.00007 1.92314 A41 1.93953 -0.00003 -0.00049 0.00022 -0.00026 1.93927 A42 1.91932 -0.00001 0.00008 0.00003 0.00010 1.91942 A43 1.85198 -0.00001 0.00011 -0.00018 -0.00007 1.85192 A44 1.93787 0.00004 0.00019 0.00000 0.00019 1.93806 A45 1.86864 0.00000 0.00005 -0.00014 -0.00010 1.86854 A46 1.94829 -0.00001 -0.00022 0.00003 -0.00018 1.94811 A47 2.04381 -0.00005 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D187 -1.06285 -0.00002 -0.00053 -0.00056 -0.00109 -1.06393 D188 1.09836 -0.00002 -0.00055 -0.00057 -0.00112 1.09723 D189 -3.12126 -0.00003 -0.00049 -0.00062 -0.00111 -3.12237 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.014605 0.001800 NO RMS Displacement 0.002646 0.001200 NO Predicted change in Energy=-1.223435D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:06:07 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.702439 0.032353 1.693653 2 6 0 -3.288385 -1.448147 -0.106966 3 6 0 -4.487673 -0.807527 -0.811819 4 6 0 -4.526850 0.700687 -0.545519 5 6 0 -4.237971 0.975774 0.905507 6 1 0 -5.391779 -1.261661 -0.367284 7 1 0 -3.747486 1.164927 -1.161053 8 1 0 -4.407912 1.974449 1.297491 9 1 0 -3.251059 -2.524590 -0.260025 10 8 0 -3.408536 -1.252168 1.302234 11 8 0 -2.051605 -0.845315 -0.464781 12 8 0 -4.400379 -1.102090 -2.188404 13 1 0 -5.052419 -0.542465 -2.644617 14 8 0 -5.734844 1.279069 -1.027326 15 1 0 -6.464458 0.986779 -0.455172 16 6 0 -3.206049 0.318023 3.090561 17 8 0 -3.663040 -0.381770 4.119519 18 8 0 -2.353128 1.175681 3.258873 19 6 0 -4.733596 -1.341703 3.963436 20 1 0 -5.533928 -0.931934 3.341713 21 1 0 -4.347336 -2.264583 3.528196 22 1 0 -5.102048 -1.520560 4.972622 23 6 0 -0.377828 -0.185029 -1.979708 24 6 0 0.907579 -0.988756 -0.070880 25 6 0 0.932186 -2.280340 -0.897268 26 6 0 -0.510715 -2.601603 -1.376644 27 6 0 -1.352836 -1.320203 -1.629873 28 1 0 0.249217 -0.515353 -2.815649 29 1 0 1.263239 -3.086809 -0.230371 30 1 0 -0.398645 -3.110477 -2.343278 31 1 0 -2.060438 -1.474205 -2.446735 32 1 0 0.220323 -1.156624 0.768722 33 8 0 0.441392 0.129091 -0.848018 34 8 0 2.102305 -0.606185 0.551716 35 8 0 1.770654 -2.182763 -2.034849 36 1 0 2.672280 -2.432601 -1.744603 37 8 0 -1.210953 -3.406882 -0.440647 38 1 0 -0.856730 -4.308556 -0.488433 39 6 0 -1.126170 1.049446 -2.473877 40 8 0 -1.136178 2.092931 -1.610356 41 8 0 -1.664347 1.067175 -3.553936 42 6 0 -1.765560 3.294843 -2.126810 43 1 0 -1.308908 3.577263 -3.076500 44 1 0 -2.835070 3.129658 -2.274666 45 1 0 -1.590785 4.062744 -1.373092 46 6 0 3.712277 1.191349 0.310810 47 6 0 5.118094 0.177692 1.948440 48 6 0 4.797260 -1.222745 1.409576 49 6 0 4.388604 -1.146263 -0.066146 50 6 0 3.214040 -0.175915 -0.238324 51 1 0 4.592108 1.487029 -0.271404 52 1 0 3.958620 -1.632128 1.977912 53 1 0 5.235536 -0.757619 -0.652114 54 1 0 2.927939 -0.090158 -1.289675 55 1 0 5.204356 0.169201 3.038935 56 8 0 4.064414 1.089554 1.683697 57 8 0 6.336235 0.561078 1.341116 58 1 0 6.710562 1.310846 1.830943 59 8 0 5.879152 -2.124758 1.568475 60 1 0 6.687367 -1.631743 1.337706 61 8 0 4.038359 -2.440925 -0.538275 62 1 0 4.708322 -3.053918 -0.183621 63 6 0 2.620806 2.255266 0.205815 64 8 0 2.507185 2.956289 -0.933557 65 8 0 1.817038 2.452719 1.092785 66 6 0 3.479755 2.905026 -1.994868 67 1 0 4.458769 3.248300 -1.648477 68 1 0 3.555864 1.902259 -2.424466 69 1 0 3.106292 3.592761 -2.753281 70 19 0 -0.668564 1.687561 1.180343 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1361051 0.0590475 0.0574164 Leave Link 202 at Thu Oct 23 04:06:07 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5998.8884869915 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= 70 NActive= 70 NUniq= 70 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 04:06:07 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= 668 RedAO= T EigKep= 1.01D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 648 648 650 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 04:06:08 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:06:09 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.000141 -0.000111 -0.000270 Rot= 1.000000 -0.000005 -0.000030 -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 04:06:10 2014, MaxMem= 1048576000 cpu: 8.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00628783396 DIIS: error= 1.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00628783396 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 2.13D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.924 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.08D-03 OVMax= 1.10D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 E= -2772.00632911864 Delta-E= -0.000041284689 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00632911864 IErMin= 2 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-07 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-01 0.108D+01 Coeff: -0.759D-01 0.108D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=1.14D-04 DE=-4.13D-05 OVMax= 2.28D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 1.00D+00 1.08D+00 E= -2772.00632940042 Delta-E= -0.000000281772 Rises=F Damp=F DIIS: error= 8.87D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00632940042 IErMin= 3 ErrMin= 8.87D-06 ErrMax= 8.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-07 BMatP= 3.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-01 0.593D+00 0.455D+00 Coeff: -0.478D-01 0.593D+00 0.455D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=9.87D-07 MaxDP=1.08D-04 DE=-2.82D-07 OVMax= 2.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.99D-07 CP: 1.00D+00 1.09D+00 5.09D-01 E= -2772.00632962247 Delta-E= -0.000000222057 Rises=F Damp=F DIIS: error= 3.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00632962247 IErMin= 4 ErrMin= 3.89D-06 ErrMax= 3.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 2.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-01 0.168D+00 0.268D+00 0.579D+00 Coeff: -0.146D-01 0.168D+00 0.268D+00 0.579D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=3.03D-05 DE=-2.22D-07 OVMax= 7.32D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.04D-07 CP: 1.00D+00 1.10D+00 5.93D-01 7.07D-01 E= -2772.00632964778 Delta-E= -0.000000025308 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00632964778 IErMin= 5 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-09 BMatP= 3.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-02 0.517D-01 0.127D+00 0.354D+00 0.472D+00 Coeff: -0.487D-02 0.517D-01 0.127D+00 0.354D+00 0.472D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=1.07D-05 DE=-2.53D-08 OVMax= 1.50D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.13D-08 CP: 1.00D+00 1.10D+00 6.03D-01 7.57D-01 6.04D-01 E= -2772.00632965114 Delta-E= -0.000000003354 Rises=F Damp=F DIIS: error= 5.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00632965114 IErMin= 6 ErrMin= 5.92D-07 ErrMax= 5.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-10 BMatP= 4.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-03-0.112D-02 0.263D-01 0.998D-01 0.259D+00 0.616D+00 Coeff: -0.208D-03-0.112D-02 0.263D-01 0.998D-01 0.259D+00 0.616D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=2.75D-06 DE=-3.35D-09 OVMax= 4.83D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.07D-08 CP: 1.00D+00 1.10D+00 6.07D-01 7.68D-01 6.40D-01 CP: 6.42D-01 E= -2772.00632965139 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00632965139 IErMin= 7 ErrMin= 2.55D-07 ErrMax= 2.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-11 BMatP= 3.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-03-0.672D-02 0.279D-02 0.242D-01 0.111D+00 0.380D+00 Coeff-Com: 0.488D+00 Coeff: 0.414D-03-0.672D-02 0.279D-02 0.242D-01 0.111D+00 0.380D+00 Coeff: 0.488D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=1.03D-06 DE=-2.55D-10 OVMax= 1.77D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.24D-09 CP: 1.00D+00 1.10D+00 6.07D-01 7.68D-01 6.59D-01 CP: 7.03D-01 5.45D-01 E= -2772.00632965159 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 7.25D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00632965159 IErMin= 8 ErrMin= 7.25D-08 ErrMax= 7.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-12 BMatP= 6.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-03-0.384D-02-0.487D-03 0.551D-02 0.427D-01 0.169D+00 Coeff-Com: 0.290D+00 0.496D+00 Coeff: 0.259D-03-0.384D-02-0.487D-03 0.551D-02 0.427D-01 0.169D+00 Coeff: 0.290D+00 0.496D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.12D-09 MaxDP=3.80D-07 DE=-1.96D-10 OVMax= 8.76D-07 SCF Done: E(RB3LYP) = -2772.00632965 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0072 KE= 2.752230870701D+03 PE=-1.847851924579D+04 EE= 6.955393558444D+03 Leave Link 502 at Thu Oct 23 04:08:23 2014, MaxMem= 1048576000 cpu: 1066.7 (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 04:08:24 2014, MaxMem= 1048576000 cpu: 3.5 (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 04:08:24 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 04:09:19 2014, MaxMem= 1048576000 cpu: 437.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.47878899D-01 3.09959122D-01 2.98366566D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011902 0.000023626 -0.000010851 2 6 0.000089622 0.000053585 -0.000164200 3 6 -0.000021555 -0.000019923 -0.000019775 4 6 0.000072317 -0.000024674 0.000031995 5 6 -0.000021217 -0.000003991 -0.000027066 6 1 0.000010200 -0.000007384 0.000005807 7 1 -0.000016680 -0.000002602 -0.000006081 8 1 -0.000000647 -0.000001938 0.000004838 9 1 -0.000005343 -0.000014432 0.000011883 10 8 0.000014492 0.000023850 0.000097022 11 8 -0.000024845 -0.000115839 0.000024829 12 8 -0.000007220 -0.000007246 0.000024190 13 1 0.000001444 0.000016956 -0.000003754 14 8 -0.000028908 0.000041007 -0.000017696 15 1 -0.000008687 -0.000018564 -0.000001644 16 6 0.000014236 -0.000017371 0.000041062 17 8 0.000030391 0.000026633 -0.000013236 18 8 -0.000001733 -0.000007262 -0.000035377 19 6 -0.000039180 -0.000020479 -0.000017048 20 1 0.000003785 0.000005337 0.000005628 21 1 0.000006878 -0.000000503 -0.000005031 22 1 0.000004564 -0.000004702 -0.000001919 23 6 0.000015952 -0.000023169 0.000037162 24 6 -0.000068473 0.000116075 -0.000053187 25 6 0.000014519 -0.000020357 -0.000029550 26 6 0.000124136 0.000071475 -0.000037217 27 6 -0.000078709 0.000065897 0.000063865 28 1 0.000001363 0.000000380 -0.000007410 29 1 -0.000007380 -0.000005192 0.000008706 30 1 -0.000024250 0.000017367 -0.000002469 31 1 0.000008480 -0.000024452 0.000002297 32 1 0.000002968 -0.000021246 0.000004963 33 8 0.000045163 -0.000093541 0.000005650 34 8 -0.000003639 -0.000027764 0.000036895 35 8 -0.000046506 -0.000015054 0.000001513 36 1 0.000051693 0.000019700 0.000005926 37 8 -0.000119420 -0.000029812 0.000020004 38 1 0.000034377 -0.000003665 0.000019963 39 6 0.000016850 0.000047108 0.000100111 40 8 -0.000011328 -0.000018978 -0.000120841 41 8 -0.000028918 0.000007090 -0.000054106 42 6 -0.000016444 -0.000015988 0.000061877 43 1 0.000003771 0.000003442 -0.000003798 44 1 0.000003657 0.000007905 -0.000036242 45 1 0.000006022 -0.000001102 -0.000013692 46 6 -0.000009124 0.000007804 0.000071942 47 6 -0.000049208 0.000025527 0.000023548 48 6 0.000005898 -0.000044987 -0.000026586 49 6 0.000024150 -0.000001794 0.000015437 50 6 0.000027738 0.000051730 -0.000039544 51 1 0.000004879 0.000010548 -0.000000946 52 1 0.000005167 -0.000000942 -0.000004425 53 1 -0.000011444 -0.000010609 0.000002694 54 1 -0.000006341 -0.000017421 0.000012290 55 1 0.000006150 -0.000011100 -0.000008478 56 8 -0.000001576 -0.000009061 -0.000046648 57 8 0.000036836 -0.000006234 -0.000018588 58 1 -0.000002051 0.000014113 0.000004049 59 8 -0.000019671 0.000034036 0.000029588 60 1 0.000004504 -0.000002879 -0.000011666 61 8 -0.000001679 -0.000014417 -0.000003365 62 1 -0.000018666 0.000004415 -0.000010260 63 6 -0.000027244 -0.000036257 0.000005327 64 8 0.000026191 0.000021282 -0.000007938 65 8 0.000015091 0.000013419 -0.000007149 66 6 -0.000021495 0.000001412 0.000018315 67 1 -0.000000695 0.000003936 0.000017216 68 1 0.000014579 0.000013159 -0.000012922 69 1 -0.000011194 -0.000020715 -0.000012699 70 19 0.000025307 -0.000005168 0.000076814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164200 RMS 0.000035264 Leave Link 716 at Thu Oct 23 04:09:19 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. Internal Forces: Max 0.000120746 RMS 0.000019791 Search for a local minimum. Step number 39 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19791D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -1.78D-06 DEPred=-1.22D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 9.6527D-01 7.5496D-02 Trust test= 1.45D+00 RLast= 2.52D-02 DXMaxT set to 5.74D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= -1 1 0 0 1 0 1 1 1 0 -1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00132 0.00274 0.00296 0.00494 Eigenvalues --- 0.00524 0.00581 0.00624 0.00700 0.00761 Eigenvalues --- 0.00878 0.01081 0.01231 0.01314 0.01361 Eigenvalues --- 0.01430 0.01520 0.01563 0.01573 0.01588 Eigenvalues --- 0.01630 0.01652 0.01695 0.01801 0.01940 Eigenvalues --- 0.02001 0.02023 0.02101 0.02310 0.02551 Eigenvalues --- 0.02786 0.02894 0.03201 0.03433 0.03543 Eigenvalues --- 0.03581 0.04035 0.04234 0.04342 0.04496 Eigenvalues --- 0.04655 0.04796 0.04851 0.04888 0.04938 Eigenvalues --- 0.04953 0.05055 0.05153 0.05229 0.05277 Eigenvalues --- 0.05411 0.05458 0.05763 0.05801 0.06013 Eigenvalues --- 0.06095 0.06175 0.06371 0.06527 0.06680 Eigenvalues --- 0.06781 0.06836 0.06916 0.06989 0.07092 Eigenvalues --- 0.07160 0.07381 0.07633 0.07738 0.07809 Eigenvalues --- 0.08020 0.08511 0.08783 0.09166 0.09366 Eigenvalues --- 0.09404 0.09753 0.10118 0.10232 0.10305 Eigenvalues --- 0.10437 0.10700 0.10830 0.10836 0.11554 Eigenvalues --- 0.12004 0.12879 0.13648 0.14469 0.14919 Eigenvalues --- 0.15296 0.15647 0.15799 0.15911 0.15956 Eigenvalues --- 0.15982 0.15996 0.16004 0.16005 0.16014 Eigenvalues --- 0.16031 0.16066 0.16074 0.16090 0.16182 Eigenvalues --- 0.16307 0.16966 0.17368 0.18157 0.18307 Eigenvalues --- 0.18845 0.19254 0.19440 0.19708 0.19997 Eigenvalues --- 0.20427 0.20513 0.21054 0.22947 0.22986 Eigenvalues --- 0.23407 0.23609 0.24349 0.24796 0.25003 Eigenvalues --- 0.25039 0.25132 0.25832 0.26283 0.26482 Eigenvalues --- 0.26646 0.26883 0.26941 0.27201 0.27785 Eigenvalues --- 0.28405 0.29010 0.29271 0.30021 0.30397 Eigenvalues --- 0.31030 0.31346 0.31402 0.31516 0.31564 Eigenvalues --- 0.31584 0.31619 0.31746 0.31762 0.31845 Eigenvalues --- 0.31937 0.32021 0.32091 0.32214 0.33505 Eigenvalues --- 0.33626 0.33746 0.33977 0.33993 0.34080 Eigenvalues --- 0.34189 0.34194 0.34379 0.34388 0.34470 Eigenvalues --- 0.34547 0.35008 0.36702 0.39365 0.40176 Eigenvalues --- 0.40414 0.41175 0.42054 0.42783 0.42922 Eigenvalues --- 0.43064 0.43415 0.43781 0.44199 0.44450 Eigenvalues --- 0.44637 0.44793 0.44976 0.45378 0.45736 Eigenvalues --- 0.45910 0.47482 0.49470 0.52613 0.54445 Eigenvalues --- 0.56098 0.56942 0.57106 0.57640 0.57789 Eigenvalues --- 0.57880 0.58049 0.58177 0.95918 0.98991 Eigenvalues --- 0.99834 1.02517 1.41279 2.63236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-2.95659107D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.64D-06 SmlDif= 1.00D-05 RMS Error= 0.5580454051D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.48405 -0.31407 -0.50573 0.33145 0.00431 Iteration 1 RMS(Cart)= 0.00141354 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 ITry= 1 IFail=0 DXMaxC= 8.94D-03 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53393 0.00000 -0.00002 0.00000 -0.00003 2.53391 R2 2.59766 -0.00001 -0.00002 0.00001 -0.00001 2.59765 R3 2.85302 -0.00002 0.00012 -0.00004 0.00008 2.85311 R4 2.89412 0.00000 0.00002 -0.00004 -0.00002 2.89410 R5 2.05585 0.00001 -0.00001 0.00003 0.00002 2.05587 R6 2.69820 0.00006 0.00008 0.00010 0.00018 2.69838 R7 2.68651 -0.00012 -0.00021 -0.00012 -0.00033 2.68618 R8 2.89514 0.00000 0.00002 -0.00003 -0.00001 2.89513 R9 2.08835 0.00000 -0.00002 0.00000 -0.00001 2.08833 R10 2.66537 -0.00002 0.00002 -0.00004 -0.00002 2.66535 R11 2.84377 -0.00002 0.00000 -0.00003 -0.00003 2.84374 R12 2.07165 -0.00001 -0.00006 0.00003 -0.00002 2.07163 R13 2.68973 0.00005 0.00007 0.00005 0.00012 2.68985 R14 2.05267 0.00000 0.00000 0.00000 0.00000 2.05266 R15 2.71965 -0.00011 -0.00022 -0.00010 -0.00031 2.71934 R16 1.83845 0.00001 0.00003 0.00000 0.00003 1.83848 R17 1.83715 0.00001 0.00001 0.00001 0.00002 1.83717 R18 2.50509 -0.00003 -0.00011 -0.00001 -0.00012 2.50497 R19 2.30777 -0.00001 0.00000 0.00000 0.00000 2.30778 R20 2.73320 0.00003 0.00004 0.00006 0.00010 2.73330 R21 2.06576 0.00000 0.00000 0.00001 0.00002 2.06577 R22 2.06174 0.00000 0.00000 0.00000 -0.00001 2.06173 R23 2.05816 0.00000 -0.00002 -0.00001 -0.00003 2.05813 R24 2.90406 -0.00001 0.00004 -0.00005 -0.00001 2.90406 R25 2.07104 0.00001 0.00000 0.00000 0.00000 2.07104 R26 2.70602 -0.00003 -0.00007 0.00000 -0.00007 2.70595 R27 2.88339 0.00002 0.00007 0.00004 0.00011 2.88351 R28 2.89795 0.00000 -0.00001 0.00004 0.00003 2.89798 R29 2.07477 0.00001 -0.00003 0.00002 -0.00001 2.07476 R30 2.71941 -0.00010 0.00004 -0.00014 -0.00010 2.71930 R31 2.64653 -0.00001 -0.00003 0.00005 0.00002 2.64655 R32 2.93667 -0.00002 -0.00015 -0.00001 -0.00016 2.93651 R33 2.07418 0.00001 0.00000 0.00000 0.00000 2.07418 R34 2.67691 0.00000 0.00006 -0.00004 0.00002 2.67693 R35 2.93685 -0.00003 0.00015 -0.00007 0.00007 2.93693 R36 2.07517 -0.00001 -0.00006 0.00001 -0.00005 2.07511 R37 2.68241 0.00009 0.00019 0.00007 0.00026 2.68268 R38 2.06290 0.00000 -0.00002 0.00000 -0.00002 2.06288 R39 2.70254 0.00001 0.00004 0.00005 0.00009 2.70263 R40 1.85115 0.00004 0.00004 0.00002 0.00006 1.85122 R41 1.83291 0.00001 0.00003 0.00000 0.00003 1.83294 R42 2.55961 -0.00006 -0.00016 -0.00008 -0.00023 2.55937 R43 2.28061 0.00006 0.00004 0.00004 0.00008 2.28069 R44 7.06311 0.00001 0.00166 0.00093 0.00259 7.06570 R45 2.74332 -0.00002 -0.00007 -0.00002 -0.00009 2.74323 R46 5.40177 0.00005 0.00234 0.00119 0.00352 5.40529 R47 2.06162 0.00001 0.00004 0.00001 0.00005 2.06167 R48 2.06404 0.00000 -0.00001 -0.00002 -0.00002 2.06402 R49 2.05998 -0.00001 -0.00001 -0.00002 -0.00003 2.05995 R50 7.25123 0.00001 0.00221 0.00144 0.00365 7.25488 R51 2.93924 0.00000 -0.00003 0.00002 -0.00001 2.93922 R52 2.07053 0.00001 0.00002 0.00001 0.00003 2.07055 R53 2.68526 -0.00005 -0.00015 -0.00001 -0.00017 2.68510 R54 2.88717 0.00000 0.00004 -0.00002 0.00002 2.88720 R55 2.89969 0.00002 0.00005 0.00003 0.00007 2.89976 R56 2.06724 -0.00001 -0.00002 0.00000 -0.00003 2.06721 R57 2.68036 0.00000 -0.00002 -0.00003 -0.00005 2.68031 R58 2.67227 0.00004 0.00005 0.00004 0.00009 2.67236 R59 2.89727 -0.00001 -0.00002 -0.00005 -0.00006 2.89720 R60 2.06484 -0.00001 -0.00004 0.00001 -0.00003 2.06481 R61 2.67873 -0.00003 0.00005 -0.00007 -0.00002 2.67871 R62 2.89740 0.00000 0.00008 -0.00003 0.00005 2.89745 R63 2.08015 -0.00001 -0.00006 0.00000 -0.00005 2.08010 R64 2.68695 0.00002 0.00008 0.00001 0.00009 2.68704 R65 2.06538 -0.00001 -0.00003 0.00000 -0.00004 2.06535 R66 1.83430 0.00001 0.00002 0.00001 0.00003 1.83433 R67 1.84142 0.00000 0.00002 -0.00001 0.00002 1.84144 R68 1.84226 -0.00002 0.00001 -0.00002 -0.00001 1.84224 R69 2.53710 0.00001 -0.00006 0.00002 -0.00004 2.53706 R70 2.29253 -0.00001 -0.00004 0.00000 -0.00004 2.29249 R71 2.72206 -0.00002 -0.00006 -0.00001 -0.00008 2.72198 R72 2.06689 0.00001 0.00002 0.00001 0.00003 2.06692 R73 2.06654 -0.00001 -0.00002 0.00000 -0.00002 2.06653 R74 2.05941 0.00000 0.00000 0.00000 0.00000 2.05940 A1 2.18399 0.00002 0.00007 0.00003 0.00009 2.18408 A2 2.14364 0.00002 0.00022 0.00007 0.00029 2.14393 A3 1.94978 -0.00004 -0.00031 -0.00009 -0.00040 1.94938 A4 1.95627 -0.00002 -0.00005 -0.00001 -0.00006 1.95621 A5 1.90808 0.00001 -0.00002 -0.00009 -0.00011 1.90797 A6 1.96930 0.00007 0.00017 0.00009 0.00026 1.96956 A7 1.85204 0.00002 -0.00008 0.00002 -0.00006 1.85199 A8 1.93297 0.00000 0.00002 0.00011 0.00013 1.93310 A9 1.83735 -0.00008 -0.00006 -0.00014 -0.00020 1.83716 A10 1.93031 0.00000 0.00005 0.00000 0.00006 1.93036 A11 1.85837 -0.00001 -0.00001 -0.00010 -0.00012 1.85825 A12 1.88953 0.00002 0.00004 0.00004 0.00008 1.88960 A13 1.88989 0.00002 -0.00008 0.00007 -0.00001 1.88989 A14 1.95716 -0.00002 0.00001 -0.00004 -0.00003 1.95713 A15 1.93629 0.00000 0.00000 0.00002 0.00002 1.93631 A16 1.92053 0.00001 -0.00003 -0.00001 -0.00004 1.92049 A17 1.87665 -0.00001 -0.00001 0.00009 0.00009 1.87674 A18 1.94217 0.00000 -0.00003 -0.00008 -0.00011 1.94206 A19 1.90447 0.00000 0.00012 0.00005 0.00016 1.90463 A20 1.99878 0.00000 0.00000 -0.00002 -0.00001 1.99876 A21 1.81442 0.00000 -0.00005 -0.00002 -0.00007 1.81435 A22 2.11157 0.00000 -0.00006 -0.00002 -0.00008 2.11149 A23 2.09121 0.00000 0.00001 0.00002 0.00003 2.09124 A24 2.07829 0.00000 0.00004 0.00000 0.00004 2.07833 A25 2.01228 -0.00003 0.00011 -0.00005 0.00007 2.01235 A26 2.07857 0.00007 0.00014 -0.00003 0.00011 2.07868 A27 1.87137 -0.00001 0.00000 -0.00008 -0.00008 1.87128 A28 1.89184 -0.00001 -0.00002 -0.00002 -0.00004 1.89180 A29 2.10012 -0.00002 0.00006 -0.00009 -0.00002 2.10010 A30 2.08293 -0.00003 -0.00008 0.00001 -0.00006 2.08287 A31 2.09963 0.00005 0.00001 0.00008 0.00008 2.09971 A32 2.11971 -0.00005 -0.00008 -0.00027 -0.00034 2.11937 A33 1.93317 -0.00001 -0.00009 -0.00014 -0.00023 1.93295 A34 1.92028 -0.00001 0.00007 0.00007 0.00014 1.92042 A35 1.83320 0.00000 -0.00006 -0.00002 -0.00008 1.83311 A36 1.92772 0.00001 0.00005 0.00006 0.00011 1.92783 A37 1.91864 0.00000 0.00000 0.00001 0.00001 1.91866 A38 1.92891 0.00000 0.00002 0.00001 0.00004 1.92894 A39 1.89020 -0.00001 0.00006 -0.00008 -0.00002 1.89018 A40 1.92314 -0.00001 0.00001 0.00002 0.00002 1.92316 A41 1.93927 0.00002 -0.00021 0.00008 -0.00013 1.93914 A42 1.91942 0.00001 0.00006 -0.00009 -0.00004 1.91938 A43 1.85192 0.00000 -0.00004 -0.00005 -0.00009 1.85183 A44 1.93806 -0.00001 0.00013 0.00011 0.00024 1.93830 A45 1.86854 -0.00001 -0.00007 -0.00004 -0.00011 1.86843 A46 1.94811 0.00000 -0.00013 0.00005 -0.00008 1.94803 A47 2.04423 -0.00001 0.00023 -0.00006 0.00017 2.04440 A48 1.90600 0.00002 0.00004 0.00008 0.00012 1.90612 A49 1.80884 0.00000 0.00001 -0.00002 -0.00001 1.80883 A50 1.87994 0.00000 -0.00007 -0.00001 -0.00009 1.87985 A51 1.90228 -0.00002 -0.00011 -0.00002 -0.00013 1.90216 A52 1.87156 0.00000 0.00007 -0.00001 0.00006 1.87162 A53 1.96518 0.00000 0.00001 0.00003 0.00003 1.96521 A54 1.89186 0.00000 -0.00002 0.00001 -0.00001 1.89185 A55 1.89241 0.00002 0.00003 -0.00001 0.00002 1.89243 A56 1.93908 0.00000 0.00001 0.00001 0.00002 1.93910 A57 1.96376 0.00001 0.00004 0.00006 0.00009 1.96385 A58 1.84687 0.00000 0.00013 0.00006 0.00019 1.84705 A59 1.95186 0.00002 -0.00005 0.00005 0.00000 1.95186 A60 1.86916 -0.00001 0.00004 -0.00005 -0.00001 1.86915 A61 1.88377 -0.00004 -0.00007 -0.00013 -0.00020 1.88357 A62 1.94754 0.00000 -0.00009 0.00002 -0.00006 1.94747 A63 1.82203 0.00000 0.00009 0.00005 0.00014 1.82217 A64 1.98586 0.00000 -0.00004 0.00000 -0.00005 1.98582 A65 1.91517 0.00001 0.00014 0.00003 0.00017 1.91534 A66 1.87796 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-1.06544 D188 1.09723 -0.00001 -0.00112 -0.00039 -0.00151 1.09572 D189 -3.12237 -0.00002 -0.00116 -0.00040 -0.00156 -3.12393 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.008942 0.001800 NO RMS Displacement 0.001413 0.001200 NO Predicted change in Energy=-5.962617D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:09:19 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.702703 0.032272 1.693711 2 6 0 -3.287936 -1.448813 -0.106433 3 6 0 -4.487479 -0.808791 -0.811371 4 6 0 -4.527097 0.699516 -0.545699 5 6 0 -4.238626 0.975210 0.905276 6 1 0 -5.391327 -1.263028 -0.366434 7 1 0 -3.747892 1.163805 -1.161375 8 1 0 -4.408995 1.973946 1.296914 9 1 0 -3.250497 -2.525336 -0.258973 10 8 0 -3.408096 -1.252231 1.302780 11 8 0 -2.051357 -0.845965 -0.464218 12 8 0 -4.400411 -1.103858 -2.187852 13 1 0 -5.052146 -0.543935 -2.644165 14 8 0 -5.735302 1.277251 -1.027940 15 1 0 -6.464940 0.984485 -0.456040 16 6 0 -3.206164 0.318216 3.090556 17 8 0 -3.664406 -0.380135 4.119857 18 8 0 -2.351966 1.174707 3.258347 19 6 0 -4.735460 -1.339540 3.963452 20 1 0 -5.537638 -0.927202 3.345806 21 1 0 -4.350673 -2.260809 3.523530 22 1 0 -5.100758 -1.522117 4.973100 23 6 0 -0.378225 -0.184702 -1.979432 24 6 0 0.907787 -0.988680 -0.071168 25 6 0 0.932611 -2.280025 -0.897954 26 6 0 -0.510283 -2.601416 -1.376991 27 6 0 -1.352888 -1.320160 -1.629567 28 1 0 0.248555 -0.514679 -2.815707 29 1 0 1.264014 -3.086643 -0.231408 30 1 0 -0.398588 -3.110070 -2.343751 31 1 0 -2.060575 -1.474269 -2.446321 32 1 0 0.220577 -1.157043 0.768368 33 8 0 0.441399 0.129210 -0.848023 34 8 0 2.102366 -0.605860 0.551578 35 8 0 1.770751 -2.181875 -2.035744 36 1 0 2.672539 -2.431568 -1.745764 37 8 0 -1.210227 -3.407045 -0.440862 38 1 0 -0.855020 -4.308375 -0.488177 39 6 0 -1.127166 1.049647 -2.473196 40 8 0 -1.136238 2.093389 -1.610171 41 8 0 -1.666182 1.066937 -3.552891 42 6 0 -1.765362 3.295396 -2.126591 43 1 0 -1.307228 3.578887 -3.075278 44 1 0 -2.834528 3.129974 -2.276570 45 1 0 -1.592032 4.062743 -1.372002 46 6 0 3.712665 1.191443 0.311035 47 6 0 5.118112 0.177174 1.948420 48 6 0 4.797044 -1.223132 1.409244 49 6 0 4.388546 -1.146264 -0.066467 50 6 0 3.214186 -0.175592 -0.238429 51 1 0 4.592583 1.487105 -0.271086 52 1 0 3.958286 -1.632479 1.977404 53 1 0 5.235583 -0.757744 -0.652310 54 1 0 2.927994 -0.089611 -1.289717 55 1 0 5.204409 0.168362 3.038896 56 8 0 4.064685 1.089332 1.683837 57 8 0 6.336370 0.560443 1.341145 58 1 0 6.710630 1.310317 1.830889 59 8 0 5.878774 -2.125310 1.568231 60 1 0 6.687076 -1.632364 1.337587 61 8 0 4.037952 -2.440753 -0.538951 62 1 0 4.707959 -3.053986 -0.184818 63 6 0 2.621454 2.255638 0.205979 64 8 0 2.507660 2.956133 -0.933675 65 8 0 1.818094 2.453757 1.093143 66 6 0 3.480526 2.905183 -1.994674 67 1 0 4.458759 3.250776 -1.648334 68 1 0 3.558776 1.902063 -2.423041 69 1 0 3.105969 3.591127 -2.754168 70 19 0 -0.666798 1.687715 1.182087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1361042 0.0590412 0.0574141 Leave Link 202 at Thu Oct 23 04:09:19 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5998.7421845976 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= 70 NActive= 70 NUniq= 70 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 04:09:19 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= 668 RedAO= T EigKep= 1.01D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 650 650 651 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 04:09:21 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:09:21 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.000162 -0.000080 0.000215 Rot= 1.000000 -0.000005 -0.000016 -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 04:09:22 2014, MaxMem= 1048576000 cpu: 8.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00631711770 DIIS: error= 7.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00631711770 IErMin= 1 ErrMin= 7.72D-05 ErrMax= 7.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-06 BMatP= 6.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.924 Goal= None Shift= 0.000 RMSDP=6.61D-06 MaxDP=5.49D-04 OVMax= 6.45D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.61D-06 CP: 1.00D+00 E= -2772.00633031745 Delta-E= -0.000013199751 Rises=F Damp=F DIIS: error= 6.99D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00633031745 IErMin= 2 ErrMin= 6.99D-06 ErrMax= 6.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 6.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.712D-01 0.107D+01 Coeff: -0.712D-01 0.107D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=9.85D-05 DE=-1.32D-05 OVMax= 1.56D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 1.08D+00 E= -2772.00633036076 Delta-E= -0.000000043303 Rises=F Damp=F DIIS: error= 8.64D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00633036076 IErMin= 2 ErrMin= 6.99D-06 ErrMax= 8.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-01 0.653D+00 0.400D+00 Coeff: -0.531D-01 0.653D+00 0.400D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.49D-07 MaxDP=7.81D-05 DE=-4.33D-08 OVMax= 1.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.71D-07 CP: 1.00D+00 1.09D+00 5.06D-01 E= -2772.00633049621 Delta-E= -0.000000135458 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00633049621 IErMin= 4 ErrMin= 2.72D-06 ErrMax= 2.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-01 0.219D+00 0.238D+00 0.562D+00 Coeff: -0.196D-01 0.219D+00 0.238D+00 0.562D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=2.21D-05 DE=-1.35D-07 OVMax= 3.84D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 1.10D+00 5.55D-01 6.91D-01 E= -2772.00633050662 Delta-E= -0.000000010408 Rises=F Damp=F DIIS: error= 7.93D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00633050662 IErMin= 5 ErrMin= 7.93D-07 ErrMax= 7.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.641D-02 0.665D-01 0.103D+00 0.337D+00 0.501D+00 Coeff: -0.641D-02 0.665D-01 0.103D+00 0.337D+00 0.501D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.47D-08 MaxDP=4.72D-06 DE=-1.04D-08 OVMax= 9.00D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.97D-08 CP: 1.00D+00 1.10D+00 5.67D-01 7.48D-01 6.81D-01 E= -2772.00633050794 Delta-E= -0.000000001317 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00633050794 IErMin= 6 ErrMin= 2.21D-07 ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-03 0.125D-02 0.183D-01 0.949D-01 0.253D+00 0.633D+00 Coeff: -0.453D-03 0.125D-02 0.183D-01 0.949D-01 0.253D+00 0.633D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=1.89D-06 DE=-1.32D-09 OVMax= 2.54D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 1.00D+00 1.10D+00 5.71D-01 7.62D-01 7.09D-01 CP: 6.64D-01 E= -2772.00633050833 Delta-E= -0.000000000395 Rises=F Damp=F DIIS: error= 7.72D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00633050833 IErMin= 7 ErrMin= 7.72D-08 ErrMax= 7.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 1.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-03-0.643D-02-0.316D-03 0.185D-01 0.905D-01 0.348D+00 Coeff-Com: 0.550D+00 Coeff: 0.409D-03-0.643D-02-0.316D-03 0.185D-01 0.905D-01 0.348D+00 Coeff: 0.550D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.05D-09 MaxDP=6.67D-07 DE=-3.95D-10 OVMax= 1.50D-06 SCF Done: E(RB3LYP) = -2772.00633051 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0072 KE= 2.752231444559D+03 PE=-1.847822827829D+04 EE= 6.955248318622D+03 Leave Link 502 at Thu Oct 23 04:11:20 2014, MaxMem= 1048576000 cpu: 942.1 (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 04:11:21 2014, MaxMem= 1048576000 cpu: 3.6 (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 04:11:21 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 04:12:16 2014, MaxMem= 1048576000 cpu: 437.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.51066617D-01 3.12311446D-01 3.01040671D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008428 0.000014616 0.000000680 2 6 0.000036170 0.000033451 -0.000087934 3 6 -0.000010293 -0.000012353 -0.000027632 4 6 0.000021623 -0.000022583 0.000024789 5 6 -0.000001008 -0.000001863 -0.000017108 6 1 -0.000000027 -0.000006387 0.000002939 7 1 -0.000008200 0.000002525 -0.000001332 8 1 -0.000001937 -0.000000248 0.000003102 9 1 0.000001608 -0.000012327 0.000007300 10 8 -0.000002286 0.000004753 0.000055077 11 8 -0.000000457 -0.000042282 0.000033253 12 8 -0.000015393 -0.000000676 0.000016407 13 1 0.000004895 0.000007142 -0.000004041 14 8 -0.000012865 0.000025913 -0.000007364 15 1 -0.000001296 -0.000012168 -0.000003875 16 6 0.000012875 0.000007634 -0.000011987 17 8 0.000027540 -0.000005991 0.000013057 18 8 -0.000016731 0.000005114 -0.000003214 19 6 -0.000033103 -0.000015849 -0.000009298 20 1 0.000002137 0.000000840 0.000003743 21 1 -0.000000676 0.000000912 0.000003068 22 1 0.000002261 0.000000903 0.000000951 23 6 -0.000031052 -0.000023726 0.000016816 24 6 -0.000068203 0.000090012 -0.000055713 25 6 0.000036902 -0.000013269 -0.000026843 26 6 0.000025009 0.000037851 0.000017118 27 6 -0.000005940 0.000004985 0.000002759 28 1 0.000002766 -0.000001500 -0.000008273 29 1 0.000000694 -0.000001565 0.000008327 30 1 -0.000010153 0.000006893 -0.000012815 31 1 0.000000068 -0.000010894 0.000001422 32 1 -0.000000106 -0.000011688 0.000009010 33 8 0.000028306 -0.000038913 0.000022747 34 8 0.000004966 -0.000018910 0.000029790 35 8 -0.000024723 -0.000019778 0.000016736 36 1 0.000016899 0.000018661 -0.000001316 37 8 -0.000053647 -0.000007200 -0.000026724 38 1 0.000020923 0.000003017 0.000019302 39 6 0.000064695 -0.000001786 0.000024807 40 8 -0.000010344 -0.000003471 -0.000051410 41 8 -0.000026698 0.000022541 -0.000005340 42 6 -0.000012590 0.000002253 0.000018961 43 1 0.000008182 -0.000007893 -0.000000822 44 1 0.000000889 0.000001407 -0.000010118 45 1 -0.000006529 0.000003644 -0.000004121 46 6 -0.000017132 0.000021504 0.000012872 47 6 -0.000024454 0.000010273 0.000001298 48 6 0.000021312 -0.000034109 -0.000003908 49 6 0.000004785 -0.000015903 0.000006685 50 6 0.000026358 0.000019083 -0.000020899 51 1 0.000004420 0.000006177 -0.000000885 52 1 -0.000003034 0.000001065 0.000000632 53 1 -0.000001359 -0.000002350 -0.000005414 54 1 -0.000003955 -0.000009748 0.000000975 55 1 0.000003719 -0.000003586 -0.000000221 56 8 -0.000006891 -0.000007862 -0.000008695 57 8 0.000018725 -0.000003827 -0.000004104 58 1 -0.000003884 0.000002268 0.000002874 59 8 -0.000009362 0.000038539 0.000011617 60 1 0.000002327 -0.000010877 -0.000008183 61 8 0.000011433 0.000008566 0.000005246 62 1 -0.000016845 0.000005143 -0.000003105 63 6 0.000015853 -0.000039677 0.000000596 64 8 0.000000549 0.000022212 -0.000006025 65 8 -0.000009410 0.000009887 0.000013373 66 6 0.000003574 -0.000000670 0.000000910 67 1 -0.000001837 0.000001072 0.000006417 68 1 0.000004339 0.000004012 -0.000003567 69 1 -0.000005293 -0.000007352 -0.000004482 70 19 0.000012483 -0.000015588 0.000031112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090012 RMS 0.000019563 Leave Link 716 at Thu Oct 23 04:12:16 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 0.000069697 RMS 0.000010488 Search for a local minimum. Step number 40 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10488D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -8.57D-07 DEPred=-5.96D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.62D-02 DXMaxT set to 5.74D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 -1 1 0 0 1 0 1 1 1 0 -1 0 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00060 0.00136 0.00255 0.00296 0.00494 Eigenvalues --- 0.00522 0.00580 0.00633 0.00687 0.00771 Eigenvalues --- 0.00880 0.01017 0.01132 0.01233 0.01337 Eigenvalues --- 0.01435 0.01521 0.01566 0.01575 0.01588 Eigenvalues --- 0.01622 0.01648 0.01696 0.01813 0.01915 Eigenvalues --- 0.01997 0.02033 0.02070 0.02320 0.02549 Eigenvalues --- 0.02789 0.02890 0.03193 0.03440 0.03512 Eigenvalues --- 0.03580 0.04054 0.04228 0.04346 0.04503 Eigenvalues --- 0.04635 0.04793 0.04845 0.04900 0.04917 Eigenvalues --- 0.04955 0.05055 0.05153 0.05235 0.05292 Eigenvalues --- 0.05411 0.05458 0.05768 0.05836 0.06005 Eigenvalues --- 0.06093 0.06157 0.06364 0.06536 0.06690 Eigenvalues --- 0.06810 0.06835 0.06925 0.06999 0.07128 Eigenvalues --- 0.07153 0.07353 0.07593 0.07777 0.07802 Eigenvalues --- 0.08018 0.08504 0.08776 0.09176 0.09338 Eigenvalues --- 0.09403 0.09741 0.10119 0.10274 0.10308 Eigenvalues --- 0.10445 0.10709 0.10824 0.10836 0.11569 Eigenvalues --- 0.11999 0.12893 0.13985 0.14459 0.14862 Eigenvalues --- 0.15299 0.15645 0.15786 0.15810 0.15955 Eigenvalues --- 0.15981 0.15998 0.16001 0.16004 0.16014 Eigenvalues --- 0.16036 0.16055 0.16079 0.16091 0.16175 Eigenvalues --- 0.16299 0.16983 0.17287 0.18125 0.18298 Eigenvalues --- 0.18825 0.19182 0.19379 0.19639 0.20005 Eigenvalues --- 0.20454 0.20498 0.21134 0.22688 0.22991 Eigenvalues --- 0.23446 0.23621 0.24299 0.24903 0.25003 Eigenvalues --- 0.25115 0.25203 0.25833 0.26292 0.26499 Eigenvalues --- 0.26649 0.26901 0.26977 0.27215 0.27797 Eigenvalues --- 0.28452 0.29208 0.29778 0.29941 0.30379 Eigenvalues --- 0.31063 0.31372 0.31411 0.31518 0.31566 Eigenvalues --- 0.31603 0.31621 0.31732 0.31769 0.31826 Eigenvalues --- 0.31918 0.32020 0.32090 0.32217 0.33476 Eigenvalues --- 0.33650 0.33771 0.33975 0.34021 0.34096 Eigenvalues --- 0.34175 0.34193 0.34388 0.34407 0.34478 Eigenvalues --- 0.34908 0.35338 0.36858 0.39297 0.39663 Eigenvalues --- 0.40469 0.41210 0.41373 0.42658 0.42809 Eigenvalues --- 0.43092 0.43575 0.43792 0.44174 0.44349 Eigenvalues --- 0.44637 0.44767 0.45035 0.45304 0.45729 Eigenvalues --- 0.45872 0.47134 0.47707 0.52681 0.54448 Eigenvalues --- 0.56477 0.56911 0.57107 0.57638 0.57769 Eigenvalues --- 0.57853 0.58044 0.58176 0.95551 0.98582 Eigenvalues --- 0.99751 1.02469 1.41147 2.62867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.06507991D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.57D-06 SmlDif= 1.00D-05 RMS Error= 0.3743959499D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.27495 0.01069 -0.49578 0.12054 0.08959 Iteration 1 RMS(Cart)= 0.00125811 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 ITry= 1 IFail=0 DXMaxC= 6.53D-03 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53391 0.00000 -0.00001 0.00000 0.00000 2.53390 R2 2.59765 0.00001 0.00000 0.00001 0.00001 2.59766 R3 2.85311 0.00000 0.00003 0.00001 0.00004 2.85315 R4 2.89410 0.00002 0.00003 0.00000 0.00004 2.89414 R5 2.05587 0.00001 0.00001 0.00002 0.00002 2.05590 R6 2.69838 0.00005 0.00015 0.00006 0.00022 2.69860 R7 2.68618 -0.00003 -0.00020 -0.00001 -0.00021 2.68597 R8 2.89513 0.00000 0.00001 -0.00001 0.00001 2.89514 R9 2.08833 0.00000 0.00000 0.00001 0.00000 2.08834 R10 2.66535 -0.00002 -0.00002 -0.00001 -0.00003 2.66531 R11 2.84374 -0.00001 -0.00005 -0.00001 -0.00005 2.84369 R12 2.07163 0.00000 -0.00003 0.00001 -0.00002 2.07161 R13 2.68985 0.00002 0.00008 0.00000 0.00008 2.68994 R14 2.05266 0.00000 0.00000 0.00000 0.00000 2.05266 R15 2.71934 -0.00001 -0.00018 0.00005 -0.00013 2.71921 R16 1.83848 0.00000 0.00001 0.00000 0.00001 1.83848 R17 1.83717 0.00000 0.00001 0.00000 0.00001 1.83718 R18 2.50497 0.00002 -0.00006 0.00004 -0.00002 2.50495 R19 2.30778 -0.00001 0.00001 0.00000 0.00001 2.30778 R20 2.73330 0.00003 0.00006 0.00005 0.00011 2.73341 R21 2.06577 0.00000 -0.00001 0.00000 -0.00001 2.06576 R22 2.06173 0.00000 0.00000 -0.00001 -0.00002 2.06171 R23 2.05813 0.00000 -0.00001 0.00000 -0.00001 2.05812 R24 2.90406 -0.00001 -0.00001 0.00000 0.00000 2.90405 R25 2.07104 0.00001 0.00001 0.00001 0.00002 2.07105 R26 2.70595 0.00000 -0.00005 0.00002 -0.00003 2.70592 R27 2.88351 -0.00002 0.00006 -0.00005 0.00001 2.88352 R28 2.89798 0.00001 0.00003 0.00005 0.00009 2.89807 R29 2.07476 0.00001 0.00001 0.00002 0.00003 2.07479 R30 2.71930 -0.00007 -0.00014 -0.00010 -0.00025 2.71906 R31 2.64655 0.00002 0.00003 0.00006 0.00009 2.64664 R32 2.93651 0.00001 -0.00009 0.00007 -0.00002 2.93649 R33 2.07418 0.00001 0.00001 0.00001 0.00002 2.07420 R34 2.67693 -0.00002 0.00000 -0.00004 -0.00005 2.67689 R35 2.93693 -0.00003 0.00005 -0.00010 -0.00005 2.93687 R36 2.07511 0.00001 -0.00003 0.00003 0.00000 2.07512 R37 2.68268 0.00001 0.00017 -0.00004 0.00013 2.68280 R38 2.06288 0.00000 -0.00001 0.00001 0.00000 2.06289 R39 2.70263 0.00002 0.00006 0.00007 0.00013 2.70276 R40 1.85122 0.00001 0.00004 -0.00001 0.00003 1.85125 R41 1.83294 0.00000 0.00002 0.00000 0.00002 1.83296 R42 2.55937 -0.00002 -0.00014 0.00000 -0.00014 2.55923 R43 2.28069 0.00002 0.00005 0.00000 0.00004 2.28073 R44 7.06570 -0.00001 0.00111 0.00117 0.00229 7.06798 R45 2.74323 -0.00001 -0.00004 0.00001 -0.00003 2.74320 R46 5.40529 0.00003 0.00161 0.00105 0.00266 5.40796 R47 2.06167 0.00000 0.00003 0.00000 0.00003 2.06171 R48 2.06402 0.00000 0.00000 -0.00001 -0.00002 2.06400 R49 2.05995 0.00000 -0.00002 0.00000 -0.00002 2.05993 R50 7.25488 0.00002 0.00161 0.00153 0.00315 7.25803 R51 2.93922 0.00000 -0.00002 0.00001 -0.00001 2.93921 R52 2.07055 0.00001 0.00003 -0.00001 0.00003 2.07058 R53 2.68510 -0.00001 -0.00012 0.00001 -0.00011 2.68498 R54 2.88720 -0.00002 -0.00003 -0.00003 -0.00006 2.88714 R55 2.89976 0.00000 0.00006 -0.00001 0.00004 2.89981 R56 2.06721 0.00000 -0.00002 0.00000 -0.00001 2.06720 R57 2.68031 0.00000 -0.00004 0.00001 -0.00003 2.68029 R58 2.67236 0.00001 0.00006 0.00000 0.00006 2.67242 R59 2.89720 0.00000 -0.00004 0.00004 0.00000 2.89721 R60 2.06481 0.00000 -0.00002 0.00001 0.00000 2.06481 R61 2.67871 -0.00002 -0.00003 -0.00002 -0.00005 2.67866 R62 2.89745 0.00001 0.00006 0.00001 0.00007 2.89752 R63 2.08010 0.00000 -0.00003 0.00002 -0.00002 2.08008 R64 2.68704 -0.00001 0.00004 -0.00004 -0.00001 2.68703 R65 2.06535 0.00000 -0.00002 0.00000 -0.00001 2.06533 R66 1.83433 0.00000 0.00001 0.00000 0.00001 1.83434 R67 1.84144 0.00000 0.00000 0.00000 0.00000 1.84144 R68 1.84224 -0.00002 -0.00002 -0.00001 -0.00003 1.84221 R69 2.53706 0.00002 -0.00004 0.00002 -0.00002 2.53704 R70 2.29249 0.00002 -0.00001 0.00002 0.00001 2.29250 R71 2.72198 0.00000 -0.00005 0.00003 -0.00001 2.72197 R72 2.06692 0.00000 0.00002 -0.00001 0.00001 2.06693 R73 2.06653 0.00000 0.00000 0.00000 0.00000 2.06652 R74 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 A1 2.18408 0.00000 0.00003 -0.00003 0.00000 2.18408 A2 2.14393 0.00000 0.00011 -0.00003 0.00008 2.14401 A3 1.94938 0.00000 -0.00014 0.00006 -0.00008 1.94931 A4 1.95621 -0.00001 -0.00004 0.00002 -0.00003 1.95619 A5 1.90797 0.00000 -0.00007 -0.00001 -0.00007 1.90790 A6 1.96956 0.00005 0.00021 -0.00003 0.00018 1.96974 A7 1.85199 0.00001 -0.00010 -0.00002 -0.00012 1.85187 A8 1.93310 -0.00001 0.00002 0.00001 0.00003 1.93313 A9 1.83716 -0.00003 -0.00005 0.00003 -0.00001 1.83714 A10 1.93036 0.00000 0.00001 -0.00003 -0.00001 1.93035 A11 1.85825 0.00000 -0.00005 -0.00001 -0.00005 1.85820 A12 1.88960 0.00001 0.00006 0.00001 0.00007 1.88967 A13 1.88989 0.00000 -0.00002 0.00003 0.00001 1.88989 A14 1.95713 0.00000 -0.00002 -0.00001 -0.00003 1.95710 A15 1.93631 0.00000 0.00001 0.00001 0.00001 1.93632 A16 1.92049 0.00001 0.00003 0.00005 0.00007 1.92057 A17 1.87674 0.00000 0.00001 0.00000 0.00001 1.87675 A18 1.94206 0.00000 -0.00003 0.00001 -0.00002 1.94204 A19 1.90463 0.00000 0.00006 -0.00010 -0.00004 1.90459 A20 1.99876 0.00000 0.00000 0.00003 0.00003 1.99879 A21 1.81435 0.00000 -0.00007 0.00000 -0.00007 1.81428 A22 2.11149 0.00001 -0.00003 0.00000 -0.00003 2.11146 A23 2.09124 -0.00001 -0.00003 0.00001 -0.00002 2.09122 A24 2.07833 0.00000 0.00004 0.00000 0.00004 2.07837 A25 2.01235 -0.00001 0.00001 0.00003 0.00004 2.01239 A26 2.07868 0.00001 0.00004 -0.00007 -0.00003 2.07865 A27 1.87128 0.00000 0.00001 -0.00001 0.00000 1.87128 A28 1.89180 -0.00001 -0.00003 -0.00002 -0.00005 1.89174 A29 2.10010 0.00001 -0.00001 0.00006 0.00006 2.10016 A30 2.08287 -0.00001 -0.00003 -0.00001 -0.00004 2.08283 A31 2.09971 0.00000 0.00003 -0.00005 -0.00003 2.09969 A32 2.11937 0.00001 -0.00001 0.00001 0.00000 2.11936 A33 1.93295 0.00000 -0.00003 -0.00004 -0.00007 1.93287 A34 1.92042 0.00000 -0.00002 0.00006 0.00004 1.92045 A35 1.83311 -0.00001 -0.00002 -0.00006 -0.00008 1.83304 A36 1.92783 0.00000 0.00003 0.00004 0.00007 1.92790 A37 1.91866 0.00000 0.00001 -0.00001 0.00001 1.91866 A38 1.92894 0.00000 0.00002 0.00000 0.00003 1.92897 A39 1.89018 -0.00001 -0.00002 -0.00001 -0.00003 1.89015 A40 1.92316 0.00001 0.00000 -0.00001 -0.00001 1.92316 A41 1.93914 0.00003 -0.00001 0.00015 0.00014 1.93928 A42 1.91938 0.00001 0.00000 0.00003 0.00004 1.91942 A43 1.85183 0.00000 -0.00006 -0.00002 -0.00008 1.85175 A44 1.93830 -0.00004 0.00008 -0.00015 -0.00007 1.93823 A45 1.86843 0.00000 -0.00009 -0.00006 -0.00015 1.86828 A46 1.94803 0.00000 -0.00001 0.00006 0.00005 1.94808 A47 2.04440 -0.00002 0.00003 -0.00003 0.00000 2.04441 A48 1.90612 0.00001 0.00012 0.00001 0.00014 1.90626 A49 1.80883 0.00000 -0.00002 -0.00003 -0.00006 1.80877 A50 1.87985 0.00001 -0.00002 0.00004 0.00002 1.87987 A51 1.90216 -0.00001 -0.00007 0.00002 -0.00005 1.90211 A52 1.87162 0.00000 0.00002 -0.00004 -0.00002 1.87160 A53 1.96521 0.00000 0.00002 0.00004 0.00006 1.96527 A54 1.89185 0.00000 0.00002 0.00002 0.00004 1.89189 A55 1.89243 0.00000 -0.00003 -0.00006 -0.00008 1.89235 A56 1.93910 0.00000 0.00004 0.00001 0.00005 1.93915 A57 1.96385 0.00000 0.00009 0.00000 0.00009 1.96395 A58 1.84705 0.00000 0.00009 -0.00005 0.00003 1.84709 A59 1.95186 0.00002 0.00005 0.00011 0.00015 1.95201 A60 1.86915 0.00000 -0.00002 -0.00005 -0.00007 1.86907 A61 1.88357 -0.00002 -0.00012 -0.00003 -0.00015 1.88343 A62 1.94747 0.00000 -0.00008 0.00002 -0.00006 1.94741 A63 1.82217 0.00001 0.00013 0.00007 0.00019 1.82237 A64 1.98582 -0.00001 -0.00002 -0.00006 -0.00007 1.98574 A65 1.91534 0.00000 0.00011 -0.00001 0.00010 1.91544 A66 1.87787 -0.00001 -0.00011 -0.00005 -0.00016 1.87770 A67 1.92318 0.00001 0.00000 0.00006 0.00006 1.92324 A68 1.93551 0.00000 -0.00011 0.00000 -0.00010 1.93541 A69 2.02837 0.00000 0.00005 -0.00003 0.00002 2.02839 A70 2.09406 -0.00001 -0.00004 0.00000 -0.00004 2.09403 A71 1.86423 0.00002 0.00000 0.00005 0.00005 1.86428 A72 1.89085 0.00000 -0.00008 0.00004 -0.00004 1.89081 A73 2.00479 -0.00002 0.00004 0.00001 0.00004 2.00483 A74 2.11798 0.00003 -0.00012 0.00007 -0.00005 2.11793 A75 1.32974 -0.00003 -0.00009 -0.00033 -0.00042 1.32931 A76 2.16040 -0.00002 0.00008 -0.00007 0.00001 2.16041 A77 2.75746 -0.00001 0.00006 0.00068 0.00074 2.75820 A78 1.99801 0.00001 0.00009 -0.00007 0.00002 1.99803 A79 1.92039 -0.00001 0.00005 -0.00009 -0.00004 1.92035 A80 1.92588 0.00000 0.00005 0.00005 0.00010 1.92599 A81 1.84181 0.00001 -0.00002 0.00000 -0.00001 1.84180 A82 1.90817 0.00000 -0.00015 0.00004 -0.00010 1.90806 A83 1.93078 0.00000 -0.00006 0.00001 -0.00005 1.93073 A84 2.40100 -0.00001 -0.00009 -0.00171 -0.00180 2.39921 A85 1.93619 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1.09572 -0.00001 -0.00099 -0.00009 -0.00107 1.09465 D189 -3.12393 -0.00001 -0.00102 -0.00010 -0.00112 -3.12505 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006530 0.001800 NO RMS Displacement 0.001258 0.001200 NO Predicted change in Energy=-2.679950D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:12:16 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.701969 0.031774 1.694195 2 6 0 -3.287715 -1.448707 -0.106738 3 6 0 -4.487418 -0.808281 -0.811079 4 6 0 -4.526842 0.699914 -0.544719 5 6 0 -4.238102 0.975026 0.906283 6 1 0 -5.391145 -1.262664 -0.366042 7 1 0 -3.747711 1.164412 -1.160315 8 1 0 -4.408310 1.973614 1.298371 9 1 0 -3.250567 -2.525213 -0.259554 10 8 0 -3.407538 -1.252599 1.302685 11 8 0 -2.051151 -0.846086 -0.464517 12 8 0 -4.400829 -1.102696 -2.187712 13 1 0 -5.052327 -0.542140 -2.643598 14 8 0 -5.735073 1.277998 -1.026605 15 1 0 -6.464741 0.984562 -0.455078 16 6 0 -3.204878 0.317082 3.090998 17 8 0 -3.662656 -0.381709 4.120192 18 8 0 -2.350454 1.173354 3.258777 19 6 0 -4.734549 -1.340306 3.964045 20 1 0 -5.537508 -0.926452 3.348440 21 1 0 -4.351051 -2.261098 3.522029 22 1 0 -5.098217 -1.524219 4.974035 23 6 0 -0.378471 -0.184658 -1.980345 24 6 0 0.907351 -0.988252 -0.071925 25 6 0 0.932427 -2.279871 -0.898360 26 6 0 -0.510298 -2.601207 -1.377908 27 6 0 -1.353094 -1.320038 -1.630125 28 1 0 0.248109 -0.514791 -2.816721 29 1 0 1.263478 -3.086320 -0.231416 30 1 0 -0.398334 -3.109374 -2.344896 31 1 0 -2.061000 -1.474269 -2.446668 32 1 0 0.219855 -1.156532 0.767412 33 8 0 0.441368 0.129385 -0.849146 34 8 0 2.101725 -0.605351 0.551268 35 8 0 1.770948 -2.182155 -2.035875 36 1 0 2.672752 -2.431309 -1.745423 37 8 0 -1.210592 -3.407384 -0.442414 38 1 0 -0.854221 -4.308305 -0.488966 39 6 0 -1.127293 1.049745 -2.474175 40 8 0 -1.137112 2.093167 -1.610888 41 8 0 -1.665709 1.067220 -3.554192 42 6 0 -1.766220 3.295176 -2.127276 43 1 0 -1.306160 3.580243 -3.074576 44 1 0 -2.834863 3.128974 -2.280026 45 1 0 -1.595290 4.061777 -1.371395 46 6 0 3.712446 1.191652 0.310817 47 6 0 5.116862 0.177669 1.949126 48 6 0 4.796094 -1.222820 1.410180 49 6 0 4.388069 -1.146394 -0.065686 50 6 0 3.213988 -0.175464 -0.238448 51 1 0 4.592747 1.486989 -0.270916 52 1 0 3.957174 -1.632067 1.978173 53 1 0 5.235392 -0.758407 -0.651454 54 1 0 2.928159 -0.089849 -1.289857 55 1 0 5.202649 0.169068 3.039638 56 8 0 4.063649 1.089834 1.683790 57 8 0 6.335526 0.560692 1.342435 58 1 0 6.709435 1.310785 1.832120 59 8 0 5.877888 -2.124750 1.569880 60 1 0 6.686199 -1.631960 1.338930 61 8 0 4.037127 -2.440915 -0.537812 62 1 0 4.706720 -3.054345 -0.183286 63 6 0 2.621579 2.256056 0.204753 64 8 0 2.508379 2.955794 -0.935413 65 8 0 1.818071 2.455064 1.091587 66 6 0 3.482059 2.904476 -1.995636 67 1 0 4.459603 3.251655 -1.648919 68 1 0 3.561860 1.900920 -2.422688 69 1 0 3.107271 3.588920 -2.756367 70 19 0 -0.666071 1.686717 1.182430 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1360764 0.0590541 0.0574170 Leave Link 202 at Thu Oct 23 04:12:16 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5998.7619120650 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= 70 NActive= 70 NUniq= 70 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 04:12:16 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= 668 RedAO= T EigKep= 1.01D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 649 649 650 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 04:12:18 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:12:18 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= 0.000078 -0.000073 -0.000122 Rot= 1.000000 -0.000011 -0.000009 -0.000005 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 04:12:19 2014, MaxMem= 1048576000 cpu: 8.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00632271081 DIIS: error= 4.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00632271081 IErMin= 1 ErrMin= 4.82D-05 ErrMax= 4.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-06 BMatP= 4.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.924 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=3.22D-04 OVMax= 3.84D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.09D-06 CP: 1.00D+00 E= -2772.00633073160 Delta-E= -0.000008020790 Rises=F Damp=F DIIS: error= 5.40D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00633073160 IErMin= 2 ErrMin= 5.40D-06 ErrMax= 5.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-08 BMatP= 4.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-01 0.106D+01 Coeff: -0.621D-01 0.106D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=4.98D-05 DE=-8.02D-06 OVMax= 5.55D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 9.80D-07 CP: 1.00D+00 1.07D+00 E= -2772.00633073873 Delta-E= -0.000000007127 Rises=F Damp=F DIIS: error= 5.89D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00633073873 IErMin= 2 ErrMin= 5.40D-06 ErrMax= 5.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 8.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-01 0.646D+00 0.405D+00 Coeff: -0.514D-01 0.646D+00 0.405D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.73D-07 MaxDP=3.67D-05 DE=-7.13D-09 OVMax= 3.43D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.62D-07 CP: 1.00D+00 1.09D+00 4.87D-01 E= -2772.00633084398 Delta-E= -0.000000105252 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00633084398 IErMin= 4 ErrMin= 2.11D-06 ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-09 BMatP= 8.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.194D+00 0.177D+00 0.645D+00 Coeff: -0.166D-01 0.194D+00 0.177D+00 0.645D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=1.28D-05 DE=-1.05D-07 OVMax= 2.01D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.09D+00 5.04D-01 7.92D-01 E= -2772.00633084526 Delta-E= -0.000000001279 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00633084526 IErMin= 5 ErrMin= 1.73D-06 ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 3.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-02 0.599D-01 0.755D-01 0.445D+00 0.425D+00 Coeff: -0.560D-02 0.599D-01 0.755D-01 0.445D+00 0.425D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.48D-08 MaxDP=7.39D-06 DE=-1.28D-09 OVMax= 1.09D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.03D-08 CP: 1.00D+00 1.09D+00 5.12D-01 8.58D-01 5.91D-01 E= -2772.00633084666 Delta-E= -0.000000001401 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00633084666 IErMin= 6 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-11 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-03 0.339D-02 0.154D-01 0.152D+00 0.227D+00 0.603D+00 Coeff: -0.588D-03 0.339D-02 0.154D-01 0.152D+00 0.227D+00 0.603D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=1.53D-06 DE=-1.40D-09 OVMax= 2.11D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.76D-09 CP: 1.00D+00 1.09D+00 5.15D-01 8.70D-01 6.23D-01 CP: 6.77D-01 E= -2772.00633084666 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.07D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2772.00633084666 IErMin= 7 ErrMin= 5.07D-08 ErrMax= 5.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-12 BMatP= 8.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-03-0.492D-02-0.609D-04 0.330D-01 0.744D-01 0.326D+00 Coeff-Com: 0.571D+00 Coeff: 0.291D-03-0.492D-02-0.609D-04 0.330D-01 0.744D-01 0.326D+00 Coeff: 0.571D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.03D-09 MaxDP=2.83D-07 DE= 0.00D+00 OVMax= 3.82D-07 SCF Done: E(RB3LYP) = -2772.00633085 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0072 KE= 2.752231314716D+03 PE=-1.847826426708D+04 EE= 6.955264709453D+03 Leave Link 502 at Thu Oct 23 04:14:16 2014, MaxMem= 1048576000 cpu: 935.3 (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 04:14:17 2014, MaxMem= 1048576000 cpu: 3.5 (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 04:14:17 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 04:15:12 2014, MaxMem= 1048576000 cpu: 436.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.51964821D-01 3.11793629D-01 3.03280211D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003365 0.000001214 0.000008783 2 6 -0.000011502 -0.000001361 -0.000019172 3 6 -0.000002187 0.000001586 -0.000012856 4 6 0.000000025 -0.000012091 -0.000000363 5 6 0.000005695 -0.000000123 -0.000000482 6 1 -0.000000530 -0.000006064 0.000001380 7 1 0.000000818 0.000003418 -0.000001228 8 1 -0.000002665 0.000000859 -0.000002031 9 1 0.000001412 -0.000006276 0.000002086 10 8 0.000000080 0.000000417 0.000017027 11 8 0.000006200 0.000013501 0.000029211 12 8 -0.000006990 0.000001183 0.000007897 13 1 0.000003441 0.000002413 -0.000000934 14 8 0.000000997 0.000005301 0.000003265 15 1 -0.000001668 -0.000004825 -0.000003401 16 6 0.000015767 0.000004935 -0.000022336 17 8 0.000001258 -0.000014755 0.000015284 18 8 -0.000016474 0.000006209 0.000000324 19 6 -0.000006709 0.000002112 -0.000007549 20 1 -0.000000186 0.000000196 -0.000001000 21 1 -0.000000177 -0.000002834 0.000000249 22 1 0.000000071 -0.000001128 0.000000425 23 6 -0.000041295 -0.000006260 0.000007097 24 6 -0.000035883 0.000026645 -0.000030716 25 6 0.000033081 -0.000002820 -0.000020006 26 6 -0.000028056 -0.000001187 0.000038208 27 6 0.000030371 -0.000025117 -0.000025941 28 1 0.000004208 -0.000002708 0.000001400 29 1 0.000003587 0.000001617 0.000004363 30 1 -0.000002818 0.000003374 -0.000012323 31 1 -0.000004102 -0.000001744 0.000001872 32 1 0.000001273 -0.000005805 0.000007109 33 8 0.000026284 -0.000009417 0.000021710 34 8 0.000012440 -0.000000129 0.000013448 35 8 -0.000012105 -0.000006275 0.000014236 36 1 -0.000004461 0.000004208 -0.000000752 37 8 -0.000010230 0.000014255 -0.000045179 38 1 0.000011183 0.000005245 0.000014090 39 6 0.000042490 -0.000025503 -0.000025508 40 8 -0.000007720 0.000009855 -0.000004209 41 8 -0.000014187 0.000021634 0.000014745 42 6 -0.000007495 0.000009220 -0.000006065 43 1 0.000011286 -0.000010243 0.000003985 44 1 -0.000000447 -0.000002238 0.000005631 45 1 -0.000009969 0.000006777 -0.000002072 46 6 -0.000017468 0.000007823 -0.000017641 47 6 0.000007693 -0.000002216 0.000008182 48 6 0.000026302 -0.000001187 -0.000006133 49 6 -0.000012939 -0.000005406 0.000006255 50 6 0.000013482 -0.000006801 -0.000004978 51 1 0.000002700 -0.000001370 0.000003498 52 1 -0.000002928 -0.000003285 0.000000413 53 1 0.000003065 0.000006290 -0.000003581 54 1 0.000001316 -0.000002342 -0.000003654 55 1 -0.000003307 0.000001275 0.000003523 56 8 0.000009309 -0.000007695 0.000015546 57 8 -0.000006823 0.000008686 -0.000006380 58 1 -0.000001446 -0.000002343 -0.000000103 59 8 -0.000018211 0.000008017 0.000003445 60 1 -0.000005601 -0.000001946 -0.000000277 61 8 0.000014763 0.000007564 0.000005452 62 1 -0.000003537 -0.000000751 -0.000002831 63 6 0.000018751 -0.000015726 0.000007950 64 8 -0.000011323 0.000017348 -0.000003591 65 8 -0.000020750 -0.000001487 0.000003972 66 6 0.000007216 -0.000002647 -0.000008601 67 1 -0.000001403 0.000000928 -0.000000975 68 1 -0.000001762 -0.000000015 0.000002749 69 1 -0.000000383 0.000001933 0.000001618 70 19 0.000015804 -0.000001917 0.000006439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045179 RMS 0.000012018 Leave Link 716 at Thu Oct 23 04:15:12 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 0.000042292 RMS 0.000008138 Search for a local minimum. Step number 41 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .81379D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -3.38D-07 DEPred=-2.68D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.06D-02 DXMaxT set to 5.74D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 -1 1 0 0 1 0 1 1 1 0 -1 0 0 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00058 0.00131 0.00241 0.00295 0.00505 Eigenvalues --- 0.00536 0.00578 0.00641 0.00680 0.00774 Eigenvalues --- 0.00856 0.00894 0.01112 0.01234 0.01340 Eigenvalues --- 0.01434 0.01521 0.01574 0.01575 0.01596 Eigenvalues --- 0.01606 0.01649 0.01698 0.01803 0.01877 Eigenvalues --- 0.02001 0.02048 0.02105 0.02258 0.02552 Eigenvalues --- 0.02792 0.02903 0.03188 0.03455 0.03516 Eigenvalues --- 0.03583 0.04054 0.04223 0.04377 0.04514 Eigenvalues --- 0.04631 0.04792 0.04859 0.04903 0.04915 Eigenvalues --- 0.04959 0.05096 0.05156 0.05225 0.05293 Eigenvalues --- 0.05415 0.05480 0.05745 0.05824 0.06011 Eigenvalues --- 0.06086 0.06132 0.06382 0.06554 0.06698 Eigenvalues --- 0.06834 0.06875 0.06931 0.06956 0.07128 Eigenvalues --- 0.07156 0.07345 0.07598 0.07768 0.07836 Eigenvalues --- 0.08058 0.08502 0.08770 0.09183 0.09286 Eigenvalues --- 0.09412 0.09743 0.10119 0.10270 0.10308 Eigenvalues --- 0.10448 0.10723 0.10822 0.10837 0.11594 Eigenvalues --- 0.12026 0.12886 0.13932 0.14407 0.14914 Eigenvalues --- 0.15310 0.15649 0.15805 0.15893 0.15964 Eigenvalues --- 0.15984 0.15998 0.15999 0.16011 0.16018 Eigenvalues --- 0.16033 0.16045 0.16079 0.16117 0.16191 Eigenvalues --- 0.16298 0.16968 0.17323 0.18220 0.18302 Eigenvalues --- 0.18811 0.19123 0.19406 0.19644 0.20004 Eigenvalues --- 0.20477 0.20515 0.21213 0.22752 0.23065 Eigenvalues --- 0.23537 0.23646 0.24356 0.24944 0.25002 Eigenvalues --- 0.25178 0.25238 0.25844 0.26340 0.26597 Eigenvalues --- 0.26657 0.26912 0.27025 0.27262 0.27852 Eigenvalues --- 0.28489 0.29217 0.29505 0.30002 0.30465 Eigenvalues --- 0.31078 0.31369 0.31419 0.31517 0.31567 Eigenvalues --- 0.31603 0.31632 0.31725 0.31772 0.31886 Eigenvalues --- 0.31995 0.32050 0.32098 0.32225 0.33255 Eigenvalues --- 0.33550 0.33773 0.33976 0.34026 0.34098 Eigenvalues --- 0.34139 0.34196 0.34345 0.34399 0.34412 Eigenvalues --- 0.34837 0.35378 0.36582 0.38858 0.39771 Eigenvalues --- 0.40609 0.40643 0.41728 0.42565 0.42839 Eigenvalues --- 0.43106 0.43441 0.43816 0.44226 0.44542 Eigenvalues --- 0.44625 0.44748 0.45114 0.45179 0.45716 Eigenvalues --- 0.45778 0.47308 0.47970 0.52725 0.54462 Eigenvalues --- 0.56389 0.57057 0.57103 0.57648 0.57757 Eigenvalues --- 0.57834 0.58047 0.58177 0.95616 0.98414 Eigenvalues --- 0.99909 1.02502 1.41932 2.66300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-4.07525762D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.54D-06 SmlDif= 1.00D-05 RMS Error= 0.2146720115D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.04347 0.20274 -0.34075 -0.01161 0.10614 Iteration 1 RMS(Cart)= 0.00031895 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000050 ITry= 1 IFail=0 DXMaxC= 1.87D-03 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53390 0.00000 0.00000 0.00000 0.00000 2.53391 R2 2.59766 0.00000 0.00001 -0.00001 0.00000 2.59766 R3 2.85315 -0.00001 -0.00003 -0.00003 -0.00005 2.85309 R4 2.89414 0.00000 0.00001 0.00002 0.00003 2.89417 R5 2.05590 0.00001 0.00002 0.00000 0.00001 2.05591 R6 2.69860 0.00002 0.00008 0.00001 0.00010 2.69869 R7 2.68597 0.00001 -0.00008 0.00004 -0.00004 2.68593 R8 2.89514 -0.00001 0.00000 -0.00002 -0.00002 2.89512 R9 2.08834 0.00000 0.00000 0.00001 0.00001 2.08834 R10 2.66531 -0.00001 -0.00002 0.00000 -0.00003 2.66529 R11 2.84369 0.00000 -0.00003 0.00001 -0.00002 2.84366 R12 2.07161 0.00000 0.00000 -0.00001 0.00000 2.07161 R13 2.68994 0.00000 0.00004 -0.00001 0.00003 2.68996 R14 2.05266 0.00000 0.00000 0.00000 0.00000 2.05266 R15 2.71921 0.00002 -0.00007 0.00006 0.00000 2.71920 R16 1.83848 0.00000 0.00000 0.00000 0.00000 1.83849 R17 1.83718 0.00000 0.00000 0.00000 0.00000 1.83719 R18 2.50495 0.00002 -0.00001 0.00004 0.00003 2.50497 R19 2.30778 -0.00001 0.00000 -0.00001 0.00000 2.30778 R20 2.73341 0.00000 0.00003 0.00000 0.00003 2.73345 R21 2.06576 0.00000 -0.00001 0.00001 0.00000 2.06576 R22 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.90405 0.00000 -0.00002 -0.00001 -0.00003 2.90403 R25 2.07105 0.00000 0.00001 0.00001 0.00001 2.07107 R26 2.70592 0.00001 0.00000 0.00003 0.00003 2.70595 R27 2.88352 -0.00001 0.00002 -0.00002 0.00000 2.88352 R28 2.89807 0.00000 0.00004 0.00000 0.00004 2.89811 R29 2.07479 0.00001 0.00002 0.00001 0.00002 2.07481 R30 2.71906 -0.00003 -0.00012 -0.00003 -0.00016 2.71890 R31 2.64664 0.00001 0.00004 0.00004 0.00008 2.64672 R32 2.93649 0.00002 -0.00002 0.00006 0.00004 2.93653 R33 2.07420 0.00000 0.00001 0.00001 0.00002 2.07422 R34 2.67689 -0.00002 -0.00002 -0.00004 -0.00006 2.67682 R35 2.93687 -0.00002 -0.00002 -0.00005 -0.00008 2.93680 R36 2.07512 0.00001 0.00000 0.00002 0.00002 2.07514 R37 2.68280 -0.00003 0.00006 -0.00008 -0.00002 2.68278 R38 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R39 2.70276 0.00000 0.00003 0.00002 0.00005 2.70282 R40 1.85125 -0.00001 0.00002 -0.00001 0.00001 1.85126 R41 1.83296 0.00000 0.00001 0.00000 0.00000 1.83297 R42 2.55923 0.00001 -0.00005 0.00005 -0.00001 2.55922 R43 2.28073 -0.00001 0.00002 -0.00001 0.00001 2.28074 R44 7.06798 0.00000 0.00010 0.00072 0.00083 7.06881 R45 2.74320 -0.00001 -0.00001 0.00002 0.00001 2.74321 R46 5.40796 0.00000 0.00031 0.00062 0.00093 5.40889 R47 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R48 2.06400 0.00000 0.00000 -0.00001 0.00000 2.06400 R49 2.05993 0.00000 -0.00001 0.00001 0.00000 2.05993 R50 7.25803 0.00001 0.00032 0.00088 0.00120 7.25923 R51 2.93921 -0.00001 0.00001 0.00001 0.00002 2.93923 R52 2.07058 0.00000 0.00001 0.00000 0.00001 2.07059 R53 2.68498 0.00001 -0.00004 0.00005 0.00001 2.68500 R54 2.88714 0.00000 -0.00003 -0.00001 -0.00004 2.88710 R55 2.89981 0.00000 0.00002 -0.00002 0.00000 2.89981 R56 2.06720 0.00000 0.00000 0.00000 0.00000 2.06720 R57 2.68029 0.00000 -0.00002 0.00000 -0.00002 2.68027 R58 2.67242 0.00000 0.00003 -0.00002 0.00001 2.67244 R59 2.89721 0.00000 -0.00002 -0.00001 -0.00003 2.89718 R60 2.06481 0.00000 0.00000 0.00000 0.00001 2.06482 R61 2.67866 -0.00002 -0.00004 -0.00003 -0.00007 2.67859 R62 2.89752 0.00000 0.00002 -0.00001 0.00000 2.89753 R63 2.08008 0.00001 0.00000 0.00001 0.00001 2.08009 R64 2.68703 -0.00001 0.00000 -0.00001 -0.00001 2.68702 R65 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R66 1.83434 0.00000 0.00000 0.00000 0.00000 1.83434 R67 1.84144 -0.00001 0.00000 -0.00001 -0.00001 1.84143 R68 1.84221 0.00000 -0.00002 0.00000 -0.00002 1.84219 R69 2.53704 0.00002 0.00001 0.00003 0.00003 2.53707 R70 2.29250 0.00002 0.00000 0.00000 0.00001 2.29251 R71 2.72197 0.00001 -0.00001 0.00002 0.00001 2.72198 R72 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R73 2.06652 0.00000 0.00000 -0.00001 -0.00001 2.06652 R74 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 A1 2.18408 0.00000 0.00000 0.00000 -0.00001 2.18407 A2 2.14401 0.00000 0.00003 -0.00003 -0.00001 2.14400 A3 1.94931 0.00000 -0.00002 0.00004 0.00002 1.94932 A4 1.95619 0.00000 -0.00001 -0.00001 -0.00001 1.95617 A5 1.90790 0.00000 -0.00006 0.00005 -0.00001 1.90788 A6 1.96974 0.00001 0.00010 0.00002 0.00012 1.96986 A7 1.85187 0.00000 -0.00002 -0.00002 -0.00004 1.85182 A8 1.93313 -0.00001 0.00004 -0.00002 0.00002 1.93315 A9 1.83714 0.00000 -0.00006 -0.00002 -0.00008 1.83707 A10 1.93035 0.00000 -0.00001 0.00000 -0.00001 1.93034 A11 1.85820 0.00000 -0.00005 0.00000 -0.00005 1.85815 A12 1.88967 0.00000 0.00005 0.00000 0.00005 1.88973 A13 1.88989 0.00000 0.00002 0.00000 0.00002 1.88991 A14 1.95710 0.00000 -0.00001 0.00000 -0.00002 1.95708 A15 1.93632 0.00000 0.00001 -0.00001 0.00000 1.93632 A16 1.92057 0.00000 0.00002 0.00002 0.00004 1.92061 A17 1.87675 0.00000 0.00002 0.00000 0.00002 1.87677 A18 1.94204 0.00000 -0.00002 0.00002 0.00001 1.94205 A19 1.90459 0.00000 0.00002 -0.00005 -0.00003 1.90456 A20 1.99879 0.00000 -0.00001 0.00001 0.00000 1.99879 A21 1.81428 0.00000 -0.00004 0.00000 -0.00004 1.81424 A22 2.11146 0.00000 0.00000 0.00001 0.00000 2.11147 A23 2.09122 0.00000 -0.00002 0.00002 0.00000 2.09122 A24 2.07837 0.00000 0.00002 -0.00003 -0.00001 2.07837 A25 2.01239 0.00000 -0.00004 0.00002 -0.00002 2.01237 A26 2.07865 -0.00004 -0.00002 -0.00001 -0.00003 2.07862 A27 1.87128 0.00000 -0.00001 0.00002 0.00001 1.87129 A28 1.89174 0.00000 -0.00002 0.00001 0.00000 1.89174 A29 2.10016 -0.00001 -0.00004 0.00002 -0.00002 2.10014 A30 2.08283 0.00001 0.00002 -0.00001 0.00001 2.08284 A31 2.09969 0.00001 0.00002 -0.00001 0.00001 2.09970 A32 2.11936 -0.00002 -0.00001 -0.00002 -0.00003 2.11933 A33 1.93287 0.00000 0.00000 -0.00002 -0.00002 1.93286 A34 1.92045 0.00000 -0.00005 0.00007 0.00001 1.92047 A35 1.83304 0.00000 0.00001 -0.00004 -0.00003 1.83301 A36 1.92790 0.00000 0.00001 0.00001 0.00002 1.92792 A37 1.91866 0.00000 0.00001 -0.00001 0.00000 1.91867 A38 1.92897 0.00000 0.00001 -0.00001 0.00000 1.92897 A39 1.89015 -0.00001 -0.00004 -0.00003 -0.00007 1.89008 A40 1.92316 0.00000 0.00001 0.00001 0.00003 1.92318 A41 1.93928 0.00003 0.00005 0.00008 0.00013 1.93941 A42 1.91942 0.00001 -0.00002 -0.00006 -0.00008 1.91934 A43 1.85175 0.00000 -0.00002 -0.00003 -0.00005 1.85170 A44 1.93823 -0.00002 0.00002 0.00002 0.00004 1.93826 A45 1.86828 -0.00001 -0.00004 -0.00002 -0.00006 1.86822 A46 1.94808 0.00000 0.00003 0.00003 0.00006 1.94814 A47 2.04441 0.00003 -0.00006 -0.00002 -0.00008 2.04433 A48 1.90626 0.00001 0.00006 0.00005 0.00012 1.90637 A49 1.80877 -0.00001 -0.00002 -0.00001 -0.00003 1.80874 A50 1.87987 -0.00003 0.00002 -0.00002 0.00000 1.87987 A51 1.90211 -0.00001 -0.00001 0.00001 0.00000 1.90211 A52 1.87160 0.00000 -0.00001 -0.00004 -0.00005 1.87155 A53 1.96527 0.00001 0.00002 0.00001 0.00003 1.96530 A54 1.89189 0.00001 0.00002 0.00003 0.00005 1.89194 A55 1.89235 0.00000 -0.00004 -0.00003 -0.00007 1.89228 A56 1.93915 0.00000 0.00002 0.00002 0.00004 1.93919 A57 1.96395 0.00000 0.00005 0.00001 0.00006 1.96400 A58 1.84709 0.00000 0.00003 -0.00007 -0.00004 1.84705 A59 1.95201 0.00001 0.00006 0.00008 0.00014 1.95216 A60 1.86907 0.00000 -0.00004 -0.00004 -0.00009 1.86899 A61 1.88343 -0.00001 -0.00008 0.00002 -0.00006 1.88337 A62 1.94741 0.00000 -0.00002 -0.00001 -0.00002 1.94739 A63 1.82237 0.00001 0.00007 -0.00001 0.00006 1.82242 A64 1.98574 0.00000 -0.00001 0.00002 0.00001 1.98575 A65 1.91544 -0.00001 0.00003 -0.00003 0.00001 1.91544 A66 1.87770 0.00000 -0.00005 -0.00002 -0.00007 1.87764 A67 1.92324 0.00000 0.00003 0.00002 0.00004 1.92328 A68 1.93541 0.00000 -0.00006 0.00002 -0.00004 1.93537 A69 2.02839 0.00000 0.00002 -0.00002 -0.00001 2.02839 A70 2.09403 0.00001 -0.00003 0.00001 -0.00002 2.09401 A71 1.86428 0.00000 0.00003 0.00000 0.00003 1.86431 A72 1.89081 0.00000 -0.00003 0.00004 0.00001 1.89082 A73 2.00483 -0.00001 0.00004 0.00003 0.00007 2.00491 A74 2.11793 0.00002 -0.00002 0.00002 0.00000 2.11793 A75 1.32931 -0.00002 0.00001 -0.00009 -0.00008 1.32923 A76 2.16041 -0.00001 -0.00002 -0.00005 -0.00007 2.16034 A77 2.75820 0.00000 -0.00007 0.00016 0.00009 2.75829 A78 1.99803 0.00000 0.00000 -0.00007 -0.00007 1.99796 A79 1.92035 -0.00001 -0.00003 -0.00003 -0.00006 1.92029 A80 1.92599 0.00000 -0.00001 -0.00001 -0.00002 1.92597 A81 1.84180 0.00001 0.00005 0.00002 0.00007 1.84187 A82 1.90806 0.00001 -0.00004 0.00005 0.00001 1.90807 A83 1.93073 0.00000 0.00001 0.00000 0.00001 1.93074 A84 2.39921 -0.00002 0.00024 -0.00076 -0.00051 2.39869 A85 1.93629 0.00000 0.00003 -0.00003 -0.00001 1.93629 A86 1.91457 0.00000 -0.00028 0.00079 0.00051 1.91508 A87 1.21542 0.00001 0.00018 -0.00023 -0.00005 1.21536 A88 1.88273 0.00001 0.00000 0.00001 0.00000 1.88274 A89 1.93636 0.00000 -0.00001 0.00000 -0.00001 1.93635 A90 1.93802 -0.00001 0.00000 0.00006 0.00006 1.93808 A91 1.91109 -0.00001 0.00000 -0.00004 -0.00004 1.91105 A92 1.92730 0.00001 -0.00003 0.00000 -0.00003 1.92727 A93 1.86868 0.00001 0.00004 -0.00004 0.00001 1.86869 A94 1.93836 0.00000 -0.00002 0.00003 0.00001 1.93837 A95 1.94553 0.00000 0.00001 -0.00005 -0.00004 1.94548 A96 1.85110 0.00000 0.00000 0.00000 0.00000 1.85111 A97 1.82325 0.00000 0.00003 0.00000 0.00003 1.82329 A98 1.94144 0.00000 0.00000 0.00007 0.00006 1.94151 A99 1.96650 -0.00001 -0.00002 -0.00005 -0.00007 1.96643 A100 1.92648 0.00000 -0.00001 -0.00004 -0.00005 1.92643 A101 1.89627 0.00000 -0.00001 0.00000 -0.00001 1.89626 A102 1.96234 0.00001 -0.00001 0.00005 0.00004 1.96238 A103 1.89099 0.00000 -0.00001 -0.00002 -0.00003 1.89096 A104 1.92121 0.00000 0.00007 0.00003 0.00010 1.92130 A105 1.86405 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-1.02558 0.00001 -0.00001 0.00007 0.00005 -1.02553 D174 1.01776 -0.00001 -0.00002 0.00005 0.00003 1.01779 D175 3.11553 0.00000 0.00005 0.00005 0.00010 3.11563 D176 -3.09858 0.00001 -0.00004 0.00010 0.00006 -3.09851 D177 -1.05524 -0.00001 -0.00004 0.00008 0.00004 -1.05520 D178 1.04253 0.00000 0.00003 0.00008 0.00011 1.04264 D179 1.09594 0.00001 0.00000 0.00010 0.00009 1.09603 D180 3.13928 -0.00001 -0.00001 0.00008 0.00007 3.13934 D181 -1.04613 0.00000 0.00006 0.00008 0.00013 -1.04600 D182 -0.74959 0.00000 0.00000 0.00004 0.00004 -0.74955 D183 -2.87355 0.00000 0.00003 0.00003 0.00005 -2.87350 D184 1.33882 0.00000 0.00005 0.00004 0.00009 1.33891 D185 -0.16944 0.00000 -0.00033 0.00031 -0.00002 -0.16946 D186 3.02460 0.00001 -0.00035 0.00029 -0.00006 3.02455 D187 -1.06651 0.00000 -0.00035 0.00001 -0.00034 -1.06685 D188 1.09465 0.00000 -0.00035 0.00002 -0.00033 1.09432 D189 -3.12505 0.00000 -0.00038 0.00002 -0.00035 -3.12541 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001875 0.001800 NO RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-9.000994D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:15:12 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.702141 0.032007 1.694141 2 6 0 -3.287765 -1.448687 -0.106622 3 6 0 -4.487451 -0.808369 -0.811121 4 6 0 -4.526955 0.699836 -0.544880 5 6 0 -4.238281 0.975137 0.906086 6 1 0 -5.391166 -1.262783 -0.366080 7 1 0 -3.747831 1.164342 -1.160478 8 1 0 -4.408522 1.973776 1.298029 9 1 0 -3.250619 -2.525223 -0.259277 10 8 0 -3.407716 -1.252425 1.302820 11 8 0 -2.051140 -0.846144 -0.464234 12 8 0 -4.400806 -1.102863 -2.187719 13 1 0 -5.052125 -0.542176 -2.643702 14 8 0 -5.735189 1.277847 -1.026892 15 1 0 -6.464934 0.984132 -0.455604 16 6 0 -3.205111 0.317523 3.090892 17 8 0 -3.662288 -0.381730 4.120057 18 8 0 -2.351240 1.174347 3.258667 19 6 0 -4.734147 -1.340412 3.964029 20 1 0 -5.537299 -0.926511 3.348711 21 1 0 -4.350691 -2.261106 3.521774 22 1 0 -5.097522 -1.524502 4.974093 23 6 0 -0.378482 -0.184590 -1.980090 24 6 0 0.907324 -0.988354 -0.071810 25 6 0 0.932329 -2.279971 -0.898289 26 6 0 -0.510401 -2.601116 -1.378018 27 6 0 -1.353167 -1.319923 -1.629960 28 1 0 0.248109 -0.514801 -2.816437 29 1 0 1.263238 -3.086445 -0.231288 30 1 0 -0.398362 -3.108940 -2.345190 31 1 0 -2.061131 -1.474054 -2.446474 32 1 0 0.219915 -1.156727 0.767595 33 8 0 0.441436 0.129315 -0.848889 34 8 0 2.101812 -0.605603 0.551356 35 8 0 1.770898 -2.182345 -2.035735 36 1 0 2.672745 -2.431255 -1.745188 37 8 0 -1.210915 -3.407578 -0.442951 38 1 0 -0.853852 -4.308256 -0.488981 39 6 0 -1.127043 1.049936 -2.474011 40 8 0 -1.137039 2.093330 -1.610698 41 8 0 -1.665339 1.067492 -3.554094 42 6 0 -1.766020 3.295323 -2.127283 43 1 0 -1.305337 3.580595 -3.074221 44 1 0 -2.834518 3.128922 -2.280808 45 1 0 -1.595788 4.061861 -1.371185 46 6 0 3.712371 1.191565 0.310860 47 6 0 5.116970 0.177641 1.949026 48 6 0 4.796152 -1.222871 1.410163 49 6 0 4.388171 -1.146445 -0.065698 50 6 0 3.214019 -0.175592 -0.238424 51 1 0 4.592646 1.486993 -0.270879 52 1 0 3.957155 -1.632011 1.978124 53 1 0 5.235465 -0.758349 -0.651445 54 1 0 2.928142 -0.090042 -1.289824 55 1 0 5.202959 0.169073 3.039523 56 8 0 4.063661 1.089720 1.683817 57 8 0 6.335454 0.560752 1.342015 58 1 0 6.709378 1.310929 1.831558 59 8 0 5.877791 -2.124895 1.570049 60 1 0 6.686164 -1.632309 1.338905 61 8 0 4.037318 -2.440943 -0.537931 62 1 0 4.706863 -3.054429 -0.183440 63 6 0 2.621482 2.255925 0.204877 64 8 0 2.508142 2.955690 -0.935278 65 8 0 1.818049 2.454949 1.091781 66 6 0 3.481746 2.904437 -1.995581 67 1 0 4.459204 3.251989 -1.648995 68 1 0 3.561832 1.900830 -2.422452 69 1 0 3.106671 3.588596 -2.756427 70 19 0 -0.665799 1.686725 1.183069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1360745 0.0590531 0.0574177 Leave Link 202 at Thu Oct 23 04:15:12 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5998.7298661862 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= 70 NActive= 70 NUniq= 70 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 04:15:12 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= 668 RedAO= T EigKep= 1.01D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 650 650 651 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 04:15:14 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:15:14 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.chk" B after Tr= -0.000012 0.000016 0.000081 Rot= 1.000000 -0.000002 0.000002 0.000006 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 04:15:15 2014, MaxMem= 1048576000 cpu: 8.2 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00632986342 DIIS: error= 1.83D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00632986342 IErMin= 1 ErrMin= 1.83D-05 ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-07 BMatP= 5.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.924 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=2.01D-04 OVMax= 1.62D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.03D-06 CP: 1.00D+00 E= -2772.00633093095 Delta-E= -0.000001067527 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00633093095 IErMin= 2 ErrMin= 2.68D-06 ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 5.87D-07 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= 0.209 Goal= None Shift= 0.000 RMSDP=4.60D-07 MaxDP=3.92D-05 DE=-1.07D-06 OVMax= 8.45D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.40D-07 CP: 1.00D+00 1.07D+00 E= -2772.00633092577 Delta-E= 0.000000005175 Rises=F Damp=F DIIS: error= 3.36D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00633093095 IErMin= 2 ErrMin= 2.68D-06 ErrMax= 3.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 1.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-01 0.652D+00 0.396D+00 Coeff: -0.482D-01 0.652D+00 0.396D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=3.23D-05 DE= 5.18D-09 OVMax= 7.13D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.08D+00 4.62D-01 E= -2772.00633094871 Delta-E= -0.000000022939 Rises=F Damp=F DIIS: error= 6.95D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00633094871 IErMin= 4 ErrMin= 6.95D-07 ErrMax= 6.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 1.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.213D+00 0.216D+00 0.589D+00 Coeff: -0.183D-01 0.213D+00 0.216D+00 0.589D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.17D-08 MaxDP=4.98D-06 DE=-2.29D-08 OVMax= 1.14D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.43D-08 CP: 1.00D+00 1.09D+00 4.98D-01 6.93D-01 E= -2772.00633094964 Delta-E= -0.000000000931 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00633094964 IErMin= 5 ErrMin= 2.55D-07 ErrMax= 2.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-02 0.692D-01 0.947D-01 0.352D+00 0.490D+00 Coeff: -0.650D-02 0.692D-01 0.947D-01 0.352D+00 0.490D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=1.77D-06 DE=-9.31D-10 OVMax= 2.97D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.09D+00 5.08D-01 7.46D-01 6.43D-01 E= -2772.00633094982 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 8.37D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00633094982 IErMin= 6 ErrMin= 8.37D-08 ErrMax= 8.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 2.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-03 0.393D-02 0.182D-01 0.979D-01 0.253D+00 0.628D+00 Coeff: -0.698D-03 0.393D-02 0.182D-01 0.979D-01 0.253D+00 0.628D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.27D-09 MaxDP=6.84D-07 DE=-1.80D-10 OVMax= 1.11D-06 SCF Done: E(RB3LYP) = -2772.00633095 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0072 KE= 2.752231359446D+03 PE=-1.847819920617D+04 EE= 6.955231649583D+03 Leave Link 502 at Thu Oct 23 04:16:56 2014, MaxMem= 1048576000 cpu: 804.3 (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 04:16:56 2014, MaxMem= 1048576000 cpu: 3.6 (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 04:16:56 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 04:17:51 2014, MaxMem= 1048576000 cpu: 438.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.53262955D-01 3.12027915D-01 3.03651983D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001154 0.000000143 0.000004218 2 6 -0.000017258 -0.000011789 0.000015344 3 6 0.000003299 0.000005244 -0.000000133 4 6 -0.000010138 -0.000001609 -0.000004710 5 6 0.000006198 0.000000164 0.000004555 6 1 0.000000018 -0.000003663 0.000000631 7 1 0.000004646 0.000002495 -0.000001755 8 1 -0.000000262 -0.000000482 -0.000002555 9 1 0.000001633 -0.000002601 -0.000001337 10 8 -0.000002232 -0.000004381 -0.000012715 11 8 0.000007626 0.000022555 0.000016190 12 8 -0.000002477 -0.000002471 -0.000001511 13 1 0.000001401 0.000001126 0.000001141 14 8 0.000004619 -0.000002925 0.000003600 15 1 -0.000000162 -0.000001488 -0.000001621 16 6 0.000002481 0.000001204 -0.000013682 17 8 -0.000004026 -0.000007823 0.000005024 18 8 -0.000004043 0.000004471 0.000008157 19 6 0.000001433 0.000001801 0.000000282 20 1 -0.000000744 -0.000001090 -0.000001318 21 1 -0.000000484 -0.000000767 -0.000000164 22 1 -0.000001422 -0.000001620 -0.000000040 23 6 -0.000017115 0.000000009 -0.000011638 24 6 -0.000005382 -0.000001185 -0.000008023 25 6 0.000010413 0.000004778 -0.000007329 26 6 -0.000030364 -0.000021797 0.000029810 27 6 0.000025590 -0.000014383 -0.000024105 28 1 0.000000314 -0.000000887 0.000001321 29 1 0.000003860 0.000000389 0.000000466 30 1 0.000000853 0.000001085 -0.000008179 31 1 -0.000002042 0.000002811 0.000001873 32 1 -0.000000362 0.000003301 0.000001099 33 8 0.000000483 0.000013591 0.000012476 34 8 0.000008760 0.000001639 0.000000056 35 8 0.000002608 -0.000003085 0.000008241 36 1 -0.000006677 -0.000001387 -0.000003878 37 8 0.000005379 0.000017066 -0.000034969 38 1 0.000006740 0.000003792 0.000009304 39 6 0.000008923 -0.000024714 -0.000015030 40 8 0.000006549 0.000005346 0.000008015 41 8 -0.000000201 0.000011212 0.000012043 42 6 -0.000010031 0.000005641 -0.000009440 43 1 0.000007496 -0.000005631 0.000003867 44 1 -0.000000176 0.000000255 0.000004733 45 1 -0.000004481 0.000002109 0.000001817 46 6 -0.000001085 0.000002724 -0.000023094 47 6 0.000007278 -0.000004800 -0.000011111 48 6 0.000002111 0.000002811 0.000011051 49 6 -0.000003108 -0.000001917 -0.000004239 50 6 -0.000001402 -0.000009797 0.000009231 51 1 -0.000001648 -0.000002808 0.000002474 52 1 -0.000002171 0.000000493 0.000001406 53 1 0.000001638 0.000003345 -0.000002458 54 1 0.000001273 0.000003359 -0.000003267 55 1 -0.000000412 0.000003263 0.000002032 56 8 -0.000004556 0.000000421 0.000017115 57 8 -0.000002804 -0.000000524 0.000008062 58 1 0.000000845 -0.000001832 0.000000911 59 8 0.000002613 0.000001996 -0.000005251 60 1 0.000000678 -0.000001454 0.000000076 61 8 0.000001080 0.000009795 0.000001328 62 1 0.000001521 -0.000000171 0.000003989 63 6 0.000005210 0.000001085 0.000000151 64 8 -0.000004806 0.000003951 0.000004261 65 8 -0.000009364 -0.000003427 0.000005253 66 6 0.000005515 -0.000002518 -0.000007642 67 1 -0.000000652 0.000000821 -0.000002347 68 1 -0.000002645 -0.000002412 0.000004106 69 1 0.000001732 0.000004373 0.000002727 70 19 0.000003075 -0.000003225 -0.000004895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034969 RMS 0.000007904 Leave Link 716 at Thu Oct 23 04:17:51 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. Internal Forces: Max 0.000035846 RMS 0.000005048 Search for a local minimum. Step number 42 out of a maximum of 405 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .50479D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -1.03D-07 DEPred=-9.00D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.50D-03 DXMaxT set to 5.74D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 -1 1 0 0 1 0 1 1 1 0 -1 0 0 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00056 0.00144 0.00231 0.00298 0.00495 Eigenvalues --- 0.00530 0.00586 0.00613 0.00695 0.00747 Eigenvalues --- 0.00811 0.00891 0.01114 0.01244 0.01340 Eigenvalues --- 0.01440 0.01521 0.01561 0.01575 0.01586 Eigenvalues --- 0.01614 0.01650 0.01696 0.01798 0.01871 Eigenvalues --- 0.02001 0.02049 0.02126 0.02234 0.02555 Eigenvalues --- 0.02780 0.02947 0.03221 0.03448 0.03534 Eigenvalues --- 0.03616 0.04056 0.04259 0.04369 0.04526 Eigenvalues --- 0.04665 0.04811 0.04862 0.04906 0.04924 Eigenvalues --- 0.04977 0.05066 0.05170 0.05220 0.05298 Eigenvalues --- 0.05414 0.05502 0.05736 0.05821 0.06010 Eigenvalues --- 0.06115 0.06128 0.06384 0.06596 0.06713 Eigenvalues --- 0.06761 0.06839 0.06926 0.06947 0.07159 Eigenvalues --- 0.07287 0.07367 0.07598 0.07749 0.07822 Eigenvalues --- 0.08062 0.08505 0.08780 0.09160 0.09344 Eigenvalues --- 0.09450 0.09739 0.10120 0.10282 0.10312 Eigenvalues --- 0.10477 0.10729 0.10829 0.10837 0.11585 Eigenvalues --- 0.12001 0.12834 0.13477 0.14435 0.14914 Eigenvalues --- 0.15306 0.15654 0.15805 0.15934 0.15957 Eigenvalues --- 0.15981 0.15994 0.16000 0.16006 0.16018 Eigenvalues --- 0.16040 0.16044 0.16116 0.16128 0.16265 Eigenvalues --- 0.16312 0.16973 0.17333 0.18199 0.18406 Eigenvalues --- 0.18944 0.19115 0.19430 0.19695 0.20004 Eigenvalues --- 0.20502 0.20590 0.21065 0.22792 0.23100 Eigenvalues --- 0.23540 0.23626 0.24328 0.24824 0.24998 Eigenvalues --- 0.25115 0.25325 0.25865 0.26358 0.26588 Eigenvalues --- 0.26659 0.26917 0.27038 0.27271 0.27944 Eigenvalues --- 0.28314 0.29025 0.29250 0.30149 0.30577 Eigenvalues --- 0.31089 0.31353 0.31448 0.31507 0.31554 Eigenvalues --- 0.31570 0.31647 0.31772 0.31777 0.31895 Eigenvalues --- 0.31999 0.32043 0.32102 0.32219 0.32935 Eigenvalues --- 0.33536 0.33792 0.33979 0.33987 0.34096 Eigenvalues --- 0.34153 0.34195 0.34224 0.34399 0.34414 Eigenvalues --- 0.35003 0.35354 0.36532 0.39090 0.40197 Eigenvalues --- 0.40331 0.40647 0.41706 0.42664 0.42834 Eigenvalues --- 0.43100 0.43404 0.43825 0.44218 0.44547 Eigenvalues --- 0.44695 0.44807 0.44907 0.45398 0.45698 Eigenvalues --- 0.45758 0.47502 0.48544 0.52597 0.54464 Eigenvalues --- 0.56341 0.57007 0.57122 0.57646 0.57776 Eigenvalues --- 0.57849 0.58047 0.58177 0.95728 0.98631 Eigenvalues --- 0.99987 1.02555 1.42535 2.64653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-1.56571915D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.78D-06 SmlDif= 1.00D-05 RMS Error= 0.1249606399D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.07936 0.08267 -0.23061 0.00151 0.06708 Iteration 1 RMS(Cart)= 0.00023747 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000015 ITry= 1 IFail=0 DXMaxC= 1.14D-03 DCOld= 1.00D+10 DXMaxT= 5.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53391 0.00000 0.00000 0.00000 0.00000 2.53391 R2 2.59766 0.00001 0.00001 0.00001 0.00001 2.59767 R3 2.85309 0.00000 -0.00002 0.00000 -0.00002 2.85307 R4 2.89417 0.00000 0.00001 -0.00001 -0.00001 2.89416 R5 2.05591 0.00000 0.00001 0.00000 0.00001 2.05592 R6 2.69869 -0.00001 0.00003 -0.00002 0.00001 2.69870 R7 2.68593 0.00002 0.00000 0.00003 0.00003 2.68596 R8 2.89512 0.00000 0.00000 -0.00001 -0.00001 2.89511 R9 2.08834 0.00000 0.00000 0.00000 0.00001 2.08835 R10 2.66529 0.00000 -0.00001 0.00000 -0.00001 2.66528 R11 2.84366 0.00000 -0.00001 0.00001 -0.00001 2.84366 R12 2.07161 0.00001 0.00000 0.00001 0.00001 2.07162 R13 2.68996 -0.00001 0.00000 -0.00001 0.00000 2.68996 R14 2.05266 0.00000 0.00000 0.00000 0.00000 2.05266 R15 2.71920 0.00003 0.00001 0.00004 0.00006 2.71926 R16 1.83849 0.00000 0.00000 0.00000 0.00000 1.83849 R17 1.83719 0.00000 0.00000 0.00000 0.00000 1.83719 R18 2.50497 0.00001 0.00001 0.00000 0.00002 2.50499 R19 2.30778 0.00000 0.00000 0.00000 0.00000 2.30778 R20 2.73345 0.00000 0.00001 0.00000 0.00001 2.73346 R21 2.06576 0.00000 -0.00001 0.00000 0.00000 2.06576 R22 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R23 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R24 2.90403 0.00000 -0.00001 -0.00002 -0.00002 2.90400 R25 2.07107 0.00000 0.00001 -0.00001 0.00000 2.07107 R26 2.70595 0.00001 0.00001 0.00002 0.00003 2.70598 R27 2.88352 -0.00001 -0.00001 -0.00002 -0.00003 2.88349 R28 2.89811 0.00000 0.00002 0.00000 0.00002 2.89813 R29 2.07481 0.00000 0.00001 0.00000 0.00001 2.07482 R30 2.71890 0.00000 -0.00006 0.00000 -0.00006 2.71884 R31 2.64672 0.00001 0.00003 0.00001 0.00003 2.64675 R32 2.93653 0.00001 0.00002 0.00003 0.00005 2.93658 R33 2.07422 0.00000 0.00001 0.00000 0.00001 2.07423 R34 2.67682 -0.00001 -0.00002 -0.00001 -0.00003 2.67679 R35 2.93680 -0.00001 -0.00004 -0.00002 -0.00006 2.93674 R36 2.07514 0.00001 0.00001 0.00001 0.00002 2.07516 R37 2.68278 -0.00003 -0.00001 -0.00006 -0.00007 2.68271 R38 2.06289 0.00000 0.00000 -0.00001 0.00000 2.06288 R39 2.70282 0.00000 0.00002 -0.00001 0.00000 2.70282 R40 1.85126 -0.00001 0.00000 0.00000 0.00000 1.85126 R41 1.83297 0.00000 0.00000 0.00000 0.00000 1.83297 R42 2.55922 0.00001 0.00000 0.00001 0.00001 2.55924 R43 2.28074 -0.00001 0.00000 0.00000 0.00000 2.28074 R44 7.06881 0.00000 0.00000 0.00021 0.00021 7.06902 R45 2.74321 0.00000 0.00001 0.00001 0.00001 2.74322 R46 5.40889 0.00000 -0.00002 0.00027 0.00025 5.40913 R47 2.06171 0.00000 0.00000 0.00000 0.00000 2.06170 R48 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 R49 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R50 7.25923 0.00000 0.00005 0.00036 0.00041 7.25964 R51 2.93923 -0.00001 0.00001 -0.00002 -0.00001 2.93922 R52 2.07059 0.00000 0.00000 -0.00001 -0.00001 2.07059 R53 2.68500 0.00002 0.00000 0.00003 0.00003 2.68503 R54 2.88710 0.00000 -0.00002 0.00001 -0.00001 2.88709 R55 2.89981 0.00000 0.00000 -0.00001 -0.00001 2.89980 R56 2.06720 0.00000 0.00000 0.00000 0.00000 2.06720 R57 2.68027 0.00001 0.00000 0.00001 0.00001 2.68028 R58 2.67244 -0.00001 0.00000 -0.00001 0.00000 2.67243 R59 2.89718 0.00000 0.00001 0.00001 0.00002 2.89719 R60 2.06482 0.00000 0.00001 0.00000 0.00000 2.06482 R61 2.67859 0.00000 -0.00002 0.00000 -0.00002 2.67857 R62 2.89753 0.00000 0.00001 -0.00002 -0.00002 2.89751 R63 2.08009 0.00000 0.00001 0.00000 0.00001 2.08010 R64 2.68702 -0.00001 -0.00002 -0.00001 -0.00002 2.68700 R65 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R66 1.83434 0.00000 0.00000 0.00000 0.00000 1.83434 R67 1.84143 0.00000 0.00000 0.00000 0.00000 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2.81392 D48 -1.42712 0.00000 -0.00003 -0.00003 -0.00006 -1.42718 D49 0.75275 0.00000 -0.00005 -0.00003 -0.00009 0.75266 D50 -0.10591 0.00000 -0.00050 0.00016 -0.00034 -0.10625 D51 3.07029 -0.00001 -0.00046 0.00008 -0.00038 3.06991 D52 -0.77864 0.00000 0.00091 -0.00045 0.00046 -0.77818 D53 1.35786 0.00000 0.00090 -0.00045 0.00045 1.35831 D54 -2.84905 0.00000 0.00089 -0.00044 0.00045 -2.84860 D55 3.06129 0.00000 -0.00007 -0.00005 -0.00012 3.06117 D56 0.94586 0.00000 -0.00006 -0.00003 -0.00009 0.94577 D57 -1.16603 0.00000 -0.00005 -0.00008 -0.00013 -1.16616 D58 0.96130 0.00000 -0.00006 -0.00005 -0.00011 0.96120 D59 -1.15412 0.00000 -0.00005 -0.00003 -0.00008 -1.15420 D60 3.01717 0.00000 -0.00004 -0.00007 -0.00011 3.01705 D61 -1.19471 0.00001 -0.00005 -0.00003 -0.00008 -1.19479 D62 2.97304 0.00001 -0.00004 -0.00001 -0.00005 2.97299 D63 0.86115 0.00000 -0.00004 -0.00005 -0.00009 0.86106 D64 0.69987 0.00000 -0.00001 0.00000 -0.00001 0.69987 D65 -1.38240 0.00000 0.00001 0.00001 0.00002 -1.38238 D66 2.85655 0.00000 0.00004 -0.00001 0.00004 2.85659 D67 1.89267 0.00000 -0.00021 -0.00002 -0.00024 1.89243 D68 -1.24405 0.00000 -0.00014 -0.00007 -0.00021 -1.24426 D69 1.64531 0.00000 -0.00006 -0.00005 -0.00010 1.64520 D70 -2.33984 0.00000 -0.00020 -0.00001 -0.00021 -2.34006 D71 0.80663 0.00000 -0.00013 -0.00005 -0.00018 0.80644 D72 -2.58720 0.00000 -0.00005 -0.00003 -0.00008 -2.58729 D73 -0.25470 0.00000 -0.00023 0.00000 -0.00024 -0.25494 D74 2.89177 0.00000 -0.00016 -0.00004 -0.00021 2.89156 D75 -0.50206 0.00000 -0.00008 -0.00002 -0.00010 -0.50217 D76 1.02116 0.00000 0.00011 0.00002 0.00013 1.02129 D77 -1.02334 0.00000 0.00010 0.00002 0.00012 -1.02323 D78 3.12152 0.00000 0.00009 0.00004 0.00013 3.12166 D79 -1.06401 0.00000 0.00008 0.00002 0.00010 -1.06391 D80 -3.10851 0.00000 0.00006 0.00002 0.00009 -3.10843 D81 1.03636 0.00000 0.00006 0.00005 0.00010 1.03646 D82 3.04097 0.00000 0.00006 0.00001 0.00007 3.04104 D83 0.99646 0.00000 0.00004 0.00001 0.00005 0.99652 D84 -1.14185 0.00000 0.00004 0.00003 0.00007 -1.14178 D85 0.41324 0.00000 0.00000 -0.00001 -0.00001 0.41323 D86 -1.64922 0.00000 -0.00001 -0.00002 -0.00003 -1.64925 D87 2.68049 0.00001 -0.00002 -0.00001 -0.00002 2.68046 D88 1.19223 0.00000 0.00012 0.00002 0.00014 1.19237 D89 -3.03864 0.00000 0.00007 0.00001 0.00008 -3.03856 D90 -1.01985 0.00000 0.00010 -0.00001 0.00009 -1.01976 D91 0.55916 0.00000 -0.00014 -0.00004 -0.00018 0.55898 D92 2.59470 0.00000 -0.00018 -0.00006 -0.00024 2.59446 D93 -1.56437 0.00000 -0.00016 -0.00001 -0.00017 -1.56454 D94 2.59067 0.00000 -0.00015 -0.00005 -0.00020 2.59047 D95 -1.65698 0.00000 -0.00018 -0.00007 -0.00026 -1.65723 D96 0.46714 0.00000 -0.00017 -0.00002 -0.00019 0.46695 D97 -1.58560 0.00000 -0.00014 -0.00006 -0.00020 -1.58580 D98 0.44994 0.00000 -0.00018 -0.00008 -0.00026 0.44968 D99 2.57406 0.00000 -0.00016 -0.00003 -0.00020 2.57386 D100 1.52322 0.00000 -0.00019 0.00007 -0.00011 1.52310 D101 -2.65395 0.00000 -0.00018 0.00009 -0.00009 -2.65405 D102 -0.57658 0.00000 -0.00018 0.00010 -0.00008 -0.57666 D103 -1.54445 -0.00001 0.00010 0.00005 0.00015 -1.54430 D104 0.46529 0.00000 0.00011 0.00004 0.00015 0.46543 D105 2.56957 0.00000 0.00012 0.00008 0.00019 2.56977 D106 2.71633 0.00000 0.00013 0.00008 0.00021 2.71654 D107 -1.55712 0.00000 0.00014 0.00007 0.00021 -1.55690 D108 0.54717 0.00000 0.00015 0.00011 0.00026 0.54743 D109 0.61772 0.00000 0.00015 0.00006 0.00021 0.61793 D110 2.62746 0.00000 0.00017 0.00005 0.00022 2.62767 D111 -1.55144 0.00000 0.00017 0.00009 0.00026 -1.55118 D112 -1.28036 0.00001 0.00029 0.00051 0.00081 -1.27955 D113 2.83352 0.00001 0.00026 0.00054 0.00079 2.83431 D114 0.78493 0.00001 0.00030 0.00054 0.00084 0.78577 D115 2.24326 -0.00001 -0.00014 -0.00006 -0.00019 2.24307 D116 -2.02750 -0.00001 -0.00013 -0.00005 -0.00017 -2.02767 D117 0.11887 0.00000 -0.00016 -0.00004 -0.00020 0.11867 D118 3.06671 0.00000 0.00013 -0.00004 0.00009 3.06680 D119 -0.07989 0.00000 0.00005 0.00000 0.00006 -0.07983 D120 2.96696 0.00000 0.00016 -0.00003 0.00013 2.96709 D121 -0.78103 0.00000 0.00029 -0.00003 0.00026 -0.78078 D122 -0.95086 0.00000 0.00012 -0.00037 -0.00025 -0.95111 D123 1.15609 0.00000 0.00010 -0.00034 -0.00024 1.15585 D124 -3.03417 0.00000 0.00009 -0.00035 -0.00026 -3.03443 D125 -1.16473 0.00000 0.00012 -0.00039 -0.00027 -1.16500 D126 1.54966 0.00000 0.00003 -0.00026 -0.00023 1.54943 D127 -2.88736 0.00000 0.00003 -0.00036 -0.00033 -2.88769 D128 3.09532 0.00000 -0.00003 0.00001 -0.00002 3.09530 D129 1.03459 0.00000 -0.00002 0.00000 -0.00002 1.03457 D130 -1.06570 0.00000 -0.00002 0.00000 -0.00001 -1.06571 D131 1.00221 0.00000 -0.00001 0.00001 0.00000 1.00221 D132 -1.05852 0.00000 0.00000 0.00000 0.00000 -1.05852 D133 3.12438 0.00000 0.00000 0.00001 0.00000 3.12438 D134 -1.07380 0.00000 0.00000 0.00002 0.00001 -1.07379 D135 -3.13453 0.00000 0.00001 0.00001 0.00001 -3.13452 D136 1.04837 0.00000 0.00000 0.00001 0.00002 1.04839 D137 1.07126 0.00000 0.00003 0.00002 0.00005 1.07131 D138 -1.00489 0.00000 0.00004 0.00003 0.00007 -1.00482 D139 -3.09461 0.00000 0.00004 0.00002 0.00006 -3.09455 D140 -1.51940 0.00000 0.00001 -0.00006 -0.00005 -1.51945 D141 1.56769 0.00000 0.00002 -0.00003 -0.00001 1.56768 D142 0.56828 0.00000 0.00003 -0.00006 -0.00003 0.56825 D143 -2.62782 0.00000 0.00004 -0.00003 0.00002 -2.62780 D144 2.64757 0.00000 0.00003 -0.00006 -0.00003 2.64754 D145 -0.54853 0.00000 0.00004 -0.00002 0.00001 -0.54852 D146 2.93293 0.00000 -0.00002 -0.00005 -0.00007 2.93286 D147 0.86185 0.00000 -0.00001 -0.00005 -0.00006 0.86179 D148 -1.19750 0.00000 0.00000 -0.00007 -0.00007 -1.19757 D149 0.90755 0.00000 -0.00002 -0.00002 -0.00004 0.90751 D150 -1.16353 0.00000 0.00000 -0.00003 -0.00003 -1.16356 D151 3.06030 0.00000 0.00000 -0.00004 -0.00004 3.06026 D152 -1.23864 0.00000 -0.00003 -0.00005 -0.00008 -1.23873 D153 2.97347 0.00000 -0.00002 -0.00006 -0.00008 2.97339 D154 0.91411 -0.00001 -0.00002 -0.00007 -0.00009 0.91402 D155 -0.97562 0.00000 -0.00003 0.00000 -0.00004 -0.97566 D156 -3.07030 0.00000 -0.00003 0.00000 -0.00002 -3.07033 D157 1.10316 0.00000 -0.00002 0.00002 0.00000 1.10315 D158 -2.86019 0.00000 0.00002 0.00004 0.00006 -2.86014 D159 -0.75061 0.00000 0.00000 0.00005 0.00006 -0.75055 D160 1.29009 0.00000 0.00000 0.00003 0.00004 1.29012 D161 -0.96958 0.00000 0.00005 0.00003 0.00008 -0.96950 D162 1.09127 0.00000 0.00006 0.00003 0.00009 1.09135 D163 -3.09753 0.00000 0.00007 0.00004 0.00011 -3.09742 D164 1.10473 0.00000 0.00003 0.00004 0.00007 1.10480 D165 -3.11761 0.00000 0.00004 0.00004 0.00008 -3.11753 D166 -1.02322 0.00000 0.00005 0.00005 0.00010 -1.02311 D167 3.13718 0.00000 0.00004 0.00003 0.00007 3.13724 D168 -1.08516 0.00000 0.00005 0.00003 0.00008 -1.08508 D169 1.00923 0.00000 0.00006 0.00004 0.00010 1.00933 D170 -0.73028 0.00000 -0.00015 0.00003 -0.00012 -0.73040 D171 1.42533 0.00000 -0.00014 0.00003 -0.00010 1.42523 D172 -2.80860 0.00000 -0.00014 0.00002 -0.00012 -2.80872 D173 -1.02553 0.00000 -0.00004 -0.00002 -0.00006 -1.02559 D174 1.01779 0.00000 -0.00003 -0.00002 -0.00005 1.01774 D175 3.11563 0.00000 -0.00001 -0.00004 -0.00005 3.11558 D176 -3.09851 0.00000 -0.00005 -0.00003 -0.00009 -3.09860 D177 -1.05520 0.00000 -0.00004 -0.00003 -0.00008 -1.05528 D178 1.04264 0.00000 -0.00003 -0.00005 -0.00007 1.04257 D179 1.09603 0.00000 -0.00003 -0.00004 -0.00007 1.09595 D180 3.13934 0.00000 -0.00002 -0.00004 -0.00006 3.13928 D181 -1.04600 0.00000 -0.00001 -0.00005 -0.00006 -1.04606 D182 -0.74955 0.00000 0.00009 0.00006 0.00016 -0.74940 D183 -2.87350 0.00000 0.00009 0.00006 0.00014 -2.87335 D184 1.33891 0.00000 0.00011 0.00007 0.00018 1.33909 D185 -0.16946 0.00001 0.00000 0.00032 0.00032 -0.16914 D186 3.02455 0.00001 -0.00001 0.00029 0.00028 3.02483 D187 -1.06685 0.00000 -0.00002 0.00002 -0.00001 -1.06685 D188 1.09432 0.00000 -0.00002 0.00001 -0.00001 1.09430 D189 -3.12541 0.00000 -0.00003 0.00002 0.00000 -3.12541 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001139 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-3.052316D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3409 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3746 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5098 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5315 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0879 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4281 -DE/DX = 0.0 ! ! R7 R(2,11) 1.4213 -DE/DX = 0.0 ! ! R8 R(3,4) 1.532 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1051 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4104 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5048 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0962 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4235 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0862 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4389 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9729 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9722 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3256 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2212 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4465 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0932 -DE/DX = 0.0 ! ! R22 R(19,21) 1.091 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0891 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5367 -DE/DX = 0.0 ! ! R25 R(23,28) 1.096 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4319 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5259 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5336 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0979 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4388 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4006 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5539 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0976 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4165 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5541 -DE/DX = 0.0 ! ! R36 R(26,30) 1.0981 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4197 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0916 -DE/DX = 0.0 ! ! R39 R(34,50) 1.4303 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9796 -DE/DX = 0.0 ! ! R41 R(37,38) 0.97 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3543 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2069 -DE/DX = 0.0 ! ! R44 R(39,70) 3.7407 -DE/DX = 0.0 ! ! R45 R(40,42) 1.4516 -DE/DX = 0.0 ! ! R46 R(40,70) 2.8623 -DE/DX = 0.0 ! ! R47 R(42,43) 1.091 -DE/DX = 0.0 ! ! R48 R(42,44) 1.0922 -DE/DX = 0.0 ! ! R49 R(42,45) 1.0901 -DE/DX = 0.0 ! ! R50 R(42,70) 3.8414 -DE/DX = 0.0 ! ! R51 R(46,50) 1.5554 -DE/DX = 0.0 ! ! R52 R(46,51) 1.0957 -DE/DX = 0.0 ! ! R53 R(46,56) 1.4208 -DE/DX = 0.0 ! ! R54 R(46,63) 1.5278 -DE/DX = 0.0 ! ! R55 R(47,48) 1.5345 -DE/DX = 0.0 ! ! R56 R(47,55) 1.0939 -DE/DX = 0.0 ! ! R57 R(47,56) 1.4183 -DE/DX = 0.0 ! ! R58 R(47,57) 1.4142 -DE/DX = 0.0 ! ! R59 R(48,49) 1.5331 -DE/DX = 0.0 ! ! R60 R(48,52) 1.0927 -DE/DX = 0.0 ! ! R61 R(48,59) 1.4174 -DE/DX = 0.0 ! ! R62 R(49,50) 1.5333 -DE/DX = 0.0 ! ! R63 R(49,53) 1.1007 -DE/DX = 0.0 ! ! R64 R(49,61) 1.4219 -DE/DX = 0.0 ! ! R65 R(50,54) 1.0929 -DE/DX = 0.0 ! ! R66 R(57,58) 0.9707 -DE/DX = 0.0 ! ! R67 R(59,60) 0.9744 -DE/DX = 0.0 ! ! R68 R(61,62) 0.9748 -DE/DX = 0.0 ! ! R69 R(63,64) 1.3426 -DE/DX = 0.0 ! ! R70 R(63,65) 1.2131 -DE/DX = 0.0 ! ! R71 R(64,66) 1.4404 -DE/DX = 0.0 ! ! R72 R(66,67) 1.0938 -DE/DX = 0.0 ! ! R73 R(66,68) 1.0936 -DE/DX = 0.0 ! ! R74 R(66,69) 1.0898 -DE/DX = 0.0 ! ! A1 A(5,1,10) 125.1381 -DE/DX = 0.0 ! ! A2 A(5,1,16) 122.8421 -DE/DX = 0.0 ! ! A3 A(10,1,16) 111.688 -DE/DX = 0.0 ! ! A4 A(3,2,9) 112.0805 -DE/DX = 0.0 ! ! A5 A(3,2,10) 109.3136 -DE/DX = 0.0 ! ! A6 A(3,2,11) 112.8645 -DE/DX = 0.0 ! ! A7 A(9,2,10) 106.1015 -DE/DX = 0.0 ! ! A8 A(9,2,11) 110.7613 -DE/DX = 0.0 ! ! A9 A(10,2,11) 105.2563 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.6003 -DE/DX = 0.0 ! ! A11 A(2,3,6) 106.464 -DE/DX = 0.0 ! ! A12 A(2,3,12) 108.2734 -DE/DX = 0.0 ! ! A13 A(4,3,6) 108.2841 -DE/DX = 0.0 ! ! A14 A(4,3,12) 112.1327 -DE/DX = 0.0 ! ! A15 A(6,3,12) 110.943 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.0428 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.5309 -DE/DX = 0.0 ! ! A18 A(3,4,14) 111.2712 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.1231 -DE/DX = 0.0 ! ! A20 A(5,4,14) 114.5222 -DE/DX = 0.0 ! ! A21 A(7,4,14) 103.9484 -DE/DX = 0.0 ! ! A22 A(1,5,4) 120.9781 -DE/DX = 0.0 ! ! A23 A(1,5,8) 119.8183 -DE/DX = 0.0 ! ! A24 A(4,5,8) 119.0815 -DE/DX = 0.0 ! ! A25 A(1,10,2) 115.3002 -DE/DX = 0.0 ! ! A26 A(2,11,27) 119.0961 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.2171 -DE/DX = 0.0 ! ! A28 A(4,14,15) 108.3887 -DE/DX = 0.0 ! ! A29 A(1,16,17) 120.329 -DE/DX = 0.0 ! ! A30 A(1,16,18) 119.3377 -DE/DX = 0.0 ! ! A31 A(17,16,18) 120.304 -DE/DX = 0.0 ! ! A32 A(16,17,19) 121.4288 -DE/DX = 0.0 ! ! A33 A(17,19,20) 110.7446 -DE/DX = 0.0 ! ! A34 A(17,19,21) 110.0346 -DE/DX = 0.0 ! ! A35 A(17,19,22) 105.0239 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.4615 -DE/DX = 0.0 ! ! A37 A(20,19,22) 109.9316 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.5219 -DE/DX = 0.0 ! ! A39 A(27,23,28) 108.2939 -DE/DX = 0.0 ! ! A40 A(27,23,33) 110.1903 -DE/DX = 0.0 ! ! A41 A(27,23,39) 111.12 -DE/DX = 0.0 ! ! A42 A(28,23,33) 109.9702 -DE/DX = 0.0 ! ! A43 A(28,23,39) 106.0946 -DE/DX = 0.0 ! ! A44 A(33,23,39) 111.0544 -DE/DX = 0.0 ! ! A45 A(25,24,32) 107.0414 -DE/DX = 0.0 ! ! A46 A(25,24,33) 111.6204 -DE/DX = 0.0 ! ! A47 A(25,24,34) 117.1313 -DE/DX = 0.0 ! ! A48 A(32,24,33) 109.227 -DE/DX = 0.0 ! ! A49 A(32,24,34) 103.6332 -DE/DX = 0.0 ! ! A50 A(33,24,34) 107.7087 -DE/DX = 0.0 ! ! A51 A(24,25,26) 108.983 -DE/DX = 0.0 ! ! A52 A(24,25,29) 107.2318 -DE/DX = 0.0 ! ! A53 A(24,25,35) 112.6032 -DE/DX = 0.0 ! ! A54 A(26,25,29) 108.4003 -DE/DX = 0.0 ! ! A55 A(26,25,35) 108.4196 -DE/DX = 0.0 ! ! A56 A(29,25,35) 111.1076 -DE/DX = 0.0 ! ! A57 A(25,26,27) 112.5291 -DE/DX = 0.0 ! ! A58 A(25,26,30) 105.828 -DE/DX = 0.0 ! ! A59 A(25,26,37) 111.8503 -DE/DX = 0.0 ! ! A60 A(27,26,30) 107.085 -DE/DX = 0.0 ! ! A61 A(27,26,37) 107.9091 -DE/DX = 0.0 ! ! A62 A(30,26,37) 111.5772 -DE/DX = 0.0 ! ! A63 A(11,27,23) 104.4171 -DE/DX = 0.0 ! ! A64 A(11,27,26) 113.7751 -DE/DX = 0.0 ! ! A65 A(11,27,31) 109.7468 -DE/DX = 0.0 ! ! A66 A(23,27,26) 107.5807 -DE/DX = 0.0 ! ! A67 A(23,27,31) 110.1959 -DE/DX = 0.0 ! ! A68 A(26,27,31) 110.8887 -DE/DX = 0.0 ! ! A69 A(23,33,24) 116.2179 -DE/DX = 0.0 ! ! A70 A(24,34,50) 119.9781 -DE/DX = 0.0 ! ! A71 A(25,35,36) 106.8171 -DE/DX = 0.0 ! ! A72 A(26,37,38) 108.3359 -DE/DX = 0.0 ! ! A73 A(23,39,40) 114.8726 -DE/DX = 0.0 ! ! A74 A(23,39,41) 121.3486 -DE/DX = 0.0 ! ! A75 A(23,39,70) 76.1593 -DE/DX = 0.0 ! ! A76 A(40,39,41) 123.7782 -DE/DX = 0.0 ! ! A77 A(41,39,70) 158.0385 -DE/DX = 0.0 ! ! A78 A(39,40,42) 114.4745 -DE/DX = 0.0 ! ! A79 A(40,42,43) 110.0243 -DE/DX = 0.0 ! ! A80 A(40,42,44) 110.3497 -DE/DX = 0.0 ! ! A81 A(40,42,45) 105.5314 -DE/DX = 0.0 ! ! A82 A(43,42,44) 109.3245 -DE/DX = 0.0 ! ! A83 A(43,42,45) 110.6231 -DE/DX = 0.0 ! ! A84 A(43,42,70) 137.435 -DE/DX = 0.0 ! ! A85 A(44,42,45) 110.941 -DE/DX = 0.0 ! ! A86 A(44,42,70) 109.7259 -DE/DX = 0.0 ! ! A87 A(45,42,70) 69.6353 -DE/DX = 0.0 ! ! A88 A(50,46,51) 107.8729 -DE/DX = 0.0 ! ! A89 A(50,46,56) 110.9445 -DE/DX = 0.0 ! ! A90 A(50,46,63) 111.044 -DE/DX = 0.0 ! ! A91 A(51,46,56) 109.4953 -DE/DX = 0.0 ! ! A92 A(51,46,63) 110.4245 -DE/DX = 0.0 ! ! A93 A(56,46,63) 107.068 -DE/DX = 0.0 ! ! A94 A(48,47,55) 111.0603 -DE/DX = 0.0 ! ! A95 A(48,47,56) 111.4681 -DE/DX = 0.0 ! ! A96 A(48,47,57) 106.0606 -DE/DX = 0.0 ! ! A97 A(55,47,56) 104.4666 -DE/DX = 0.0 ! ! A98 A(55,47,57) 111.2403 -DE/DX = 0.0 ! ! A99 A(56,47,57) 112.6683 -DE/DX = 0.0 ! ! A100 A(47,48,49) 110.3764 -DE/DX = 0.0 ! ! A101 A(47,48,52) 108.6477 -DE/DX = 0.0 ! ! A102 A(47,48,59) 112.4361 -DE/DX = 0.0 ! ! A103 A(49,48,52) 108.3438 -DE/DX = 0.0 ! ! A104 A(49,48,59) 110.0827 -DE/DX = 0.0 ! ! A105 A(52,48,59) 106.7993 -DE/DX = 0.0 ! ! A106 A(48,49,50) 110.1077 -DE/DX = 0.0 ! ! A107 A(48,49,53) 108.9657 -DE/DX = 0.0 ! ! A108 A(48,49,61) 109.8761 -DE/DX = 0.0 ! ! A109 A(50,49,53) 107.8339 -DE/DX = 0.0 ! ! A110 A(50,49,61) 110.492 -DE/DX = 0.0 ! ! A111 A(53,49,61) 109.5233 -DE/DX = 0.0 ! ! A112 A(34,50,46) 108.5672 -DE/DX = 0.0 ! ! A113 A(34,50,49) 110.0541 -DE/DX = 0.0 ! ! A114 A(34,50,54) 110.5693 -DE/DX = 0.0 ! ! A115 A(46,50,49) 105.7486 -DE/DX = 0.0 ! ! A116 A(46,50,54) 110.7775 -DE/DX = 0.0 ! ! A117 A(49,50,54) 110.9918 -DE/DX = 0.0 ! ! A118 A(46,56,47) 114.2292 -DE/DX = 0.0 ! ! A119 A(47,57,58) 108.9533 -DE/DX = 0.0 ! ! A120 A(48,59,60) 106.5346 -DE/DX = 0.0 ! ! A121 A(49,61,62) 106.4206 -DE/DX = 0.0 ! ! A122 A(46,63,64) 118.8361 -DE/DX = 0.0 ! ! A123 A(46,63,65) 122.4432 -DE/DX = 0.0 ! ! A124 A(64,63,65) 118.649 -DE/DX = 0.0 ! ! A125 A(63,64,66) 123.3347 -DE/DX = 0.0 ! ! A126 A(64,66,67) 111.0684 -DE/DX = 0.0 ! ! A127 A(64,66,68) 111.6848 -DE/DX = 0.0 ! ! A128 A(64,66,69) 105.0079 -DE/DX = 0.0 ! ! A129 A(67,66,68) 110.479 -DE/DX = 0.0 ! ! A130 A(67,66,69) 109.2272 -DE/DX = 0.0 ! ! A131 A(68,66,69) 109.1979 -DE/DX = 0.0 ! ! A132 A(39,70,42) 36.2418 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) -2.2371 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -178.1845 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 170.5918 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -5.3555 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) 19.7678 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) -153.7514 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 124.9636 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -57.0006 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -61.3437 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 116.6921 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.5595 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) 61.1353 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) -58.2119 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) 61.217 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) -56.2072 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) -175.5544 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) -55.5518 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) -172.9759 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) 67.6769 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) -48.1868 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -169.2347 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 73.3034 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) -86.8687 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) 39.7262 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 153.9833 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -43.4965 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 75.2508 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -171.5302 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 72.8033 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -168.4495 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) -55.2305 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -164.4602 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) -45.713 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 67.506 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) -168.2934 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) -45.9963 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) 75.2223 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) 15.2701 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) -168.7532 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -102.4957 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 73.481 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 141.4898 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -42.5335 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) 70.8294 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) -54.7505 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) -173.7187 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 161.2291 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -81.7677 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) 43.1292 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -6.0683 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 175.9149 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) -44.6128 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) 77.7995 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) -163.2388 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) 175.3991 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 54.194 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -66.8087 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 55.0787 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -66.1265 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) 172.8709 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -68.4519 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) 170.3429 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 49.3403 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 40.0997 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -79.2059 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) 163.6684 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 108.4418 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -71.2788 -DE/DX = 0.0 ! ! D69 D(27,23,39,70) 94.2691 -DE/DX = 0.0 ! ! D70 D(28,23,39,40) -134.0632 -DE/DX = 0.0 ! ! D71 D(28,23,39,41) 46.2162 -DE/DX = 0.0 ! ! D72 D(28,23,39,70) -148.2359 -DE/DX = 0.0 ! ! D73 D(33,23,39,40) -14.5935 -DE/DX = 0.0 ! ! D74 D(33,23,39,41) 165.6859 -DE/DX = 0.0 ! ! D75 D(33,23,39,70) -28.7662 -DE/DX = 0.0 ! ! D76 D(32,24,25,26) 58.5082 -DE/DX = 0.0 ! ! D77 D(32,24,25,29) -58.6333 -DE/DX = 0.0 ! ! D78 D(32,24,25,35) 178.8502 -DE/DX = 0.0 ! ! D79 D(33,24,25,26) -60.9632 -DE/DX = 0.0 ! ! D80 D(33,24,25,29) -178.1047 -DE/DX = 0.0 ! ! D81 D(33,24,25,35) 59.3788 -DE/DX = 0.0 ! ! D82 D(34,24,25,26) 174.2347 -DE/DX = 0.0 ! ! D83 D(34,24,25,29) 57.0932 -DE/DX = 0.0 ! ! D84 D(34,24,25,35) -65.4233 -DE/DX = 0.0 ! ! D85 D(25,24,33,23) 23.677 -DE/DX = 0.0 ! ! D86 D(32,24,33,23) -94.4933 -DE/DX = 0.0 ! ! D87 D(34,24,33,23) 153.5806 -DE/DX = 0.0 ! ! D88 D(25,24,34,50) 68.3099 -DE/DX = 0.0 ! ! D89 D(32,24,34,50) -174.1012 -DE/DX = 0.0 ! ! D90 D(33,24,34,50) -58.4329 -DE/DX = 0.0 ! ! D91 D(24,25,26,27) 32.0373 -DE/DX = 0.0 ! ! D92 D(24,25,26,30) 148.6652 -DE/DX = 0.0 ! ! D93 D(24,25,26,37) -89.632 -DE/DX = 0.0 ! ! D94 D(29,25,26,27) 148.4343 -DE/DX = 0.0 ! ! D95 D(29,25,26,30) -94.9377 -DE/DX = 0.0 ! ! D96 D(29,25,26,37) 26.7651 -DE/DX = 0.0 ! ! D97 D(35,25,26,27) -90.8481 -DE/DX = 0.0 ! ! D98 D(35,25,26,30) 25.7798 -DE/DX = 0.0 ! ! D99 D(35,25,26,37) 147.4826 -DE/DX = 0.0 ! ! D100 D(24,25,35,36) 87.2739 -DE/DX = 0.0 ! ! D101 D(26,25,35,36) -152.0604 -DE/DX = 0.0 ! ! D102 D(29,25,35,36) -33.0358 -DE/DX = 0.0 ! ! D103 D(25,26,27,11) -88.4905 -DE/DX = 0.0 ! ! D104 D(25,26,27,23) 26.6589 -DE/DX = 0.0 ! ! D105 D(25,26,27,31) 147.2258 -DE/DX = 0.0 ! ! D106 D(30,26,27,11) 155.6345 -DE/DX = 0.0 ! ! D107 D(30,26,27,23) -89.2161 -DE/DX = 0.0 ! ! D108 D(30,26,27,31) 31.3508 -DE/DX = 0.0 ! ! D109 D(37,26,27,11) 35.3928 -DE/DX = 0.0 ! ! D110 D(37,26,27,23) 150.5421 -DE/DX = 0.0 ! ! D111 D(37,26,27,31) -88.891 -DE/DX = 0.0 ! ! D112 D(25,26,37,38) -73.359 -DE/DX = 0.0 ! ! D113 D(27,26,37,38) 162.3486 -DE/DX = 0.0 ! ! D114 D(30,26,37,38) 44.9732 -DE/DX = 0.0 ! ! D115 D(24,34,50,46) 128.5294 -DE/DX = 0.0 ! ! D116 D(24,34,50,49) -116.1669 -DE/DX = 0.0 ! ! D117 D(24,34,50,54) 6.8106 -DE/DX = 0.0 ! ! D118 D(23,39,40,42) 175.7096 -DE/DX = 0.0 ! ! D119 D(41,39,40,42) -4.5775 -DE/DX = 0.0 ! ! D120 D(23,39,70,42) 169.9944 -DE/DX = 0.0 ! ! D121 D(41,39,70,42) -44.7499 -DE/DX = 0.0 ! ! D122 D(39,40,42,43) -54.48 -DE/DX = 0.0 ! ! D123 D(39,40,42,44) 66.2391 -DE/DX = 0.0 ! ! D124 D(39,40,42,45) -173.8454 -DE/DX = 0.0 ! ! D125 D(43,42,70,39) -66.734 -DE/DX = 0.0 ! ! D126 D(44,42,70,39) 88.7888 -DE/DX = 0.0 ! ! D127 D(45,42,70,39) -165.4336 -DE/DX = 0.0 ! ! D128 D(51,46,50,34) 177.3485 -DE/DX = 0.0 ! ! D129 D(51,46,50,49) 59.2774 -DE/DX = 0.0 ! ! D130 D(51,46,50,54) -61.0601 -DE/DX = 0.0 ! ! D131 D(56,46,50,34) 57.4222 -DE/DX = 0.0 ! ! D132 D(56,46,50,49) -60.649 -DE/DX = 0.0 ! ! D133 D(56,46,50,54) 179.0136 -DE/DX = 0.0 ! ! D134 D(63,46,50,34) -61.5243 -DE/DX = 0.0 ! ! D135 D(63,46,50,49) -179.5955 -DE/DX = 0.0 ! ! D136 D(63,46,50,54) 60.0671 -DE/DX = 0.0 ! ! D137 D(50,46,56,47) 61.3784 -DE/DX = 0.0 ! ! D138 D(51,46,56,47) -57.5758 -DE/DX = 0.0 ! ! D139 D(63,46,56,47) -177.3081 -DE/DX = 0.0 ! ! D140 D(50,46,63,64) -87.055 -DE/DX = 0.0 ! ! D141 D(50,46,63,65) 89.8221 -DE/DX = 0.0 ! ! D142 D(51,46,63,64) 32.5601 -DE/DX = 0.0 ! ! D143 D(51,46,63,65) -150.5628 -DE/DX = 0.0 ! ! D144 D(56,46,63,64) 151.6944 -DE/DX = 0.0 ! ! D145 D(56,46,63,65) -31.4285 -DE/DX = 0.0 ! ! D146 D(55,47,48,49) 168.0444 -DE/DX = 0.0 ! ! D147 D(55,47,48,52) 49.3805 -DE/DX = 0.0 ! ! D148 D(55,47,48,59) -68.612 -DE/DX = 0.0 ! ! D149 D(56,47,48,49) 51.9986 -DE/DX = 0.0 ! ! D150 D(56,47,48,52) -66.6653 -DE/DX = 0.0 ! ! D151 D(56,47,48,59) 175.3423 -DE/DX = 0.0 ! ! D152 D(57,47,48,49) -70.969 -DE/DX = 0.0 ! ! D153 D(57,47,48,52) 170.3671 -DE/DX = 0.0 ! ! D154 D(57,47,48,59) 52.3746 -DE/DX = 0.0 ! ! D155 D(48,47,56,46) -55.8992 -DE/DX = 0.0 ! ! D156 D(55,47,56,46) -175.9154 -DE/DX = 0.0 ! ! D157 D(57,47,56,46) 63.2062 -DE/DX = 0.0 ! ! D158 D(48,47,57,58) -163.8771 -DE/DX = 0.0 ! ! D159 D(55,47,57,58) -43.0067 -DE/DX = 0.0 ! ! D160 D(56,47,57,58) 73.9166 -DE/DX = 0.0 ! ! D161 D(47,48,49,50) -55.5529 -DE/DX = 0.0 ! ! D162 D(47,48,49,53) 62.525 -DE/DX = 0.0 ! ! D163 D(47,48,49,61) -177.4751 -DE/DX = 0.0 ! ! D164 D(52,48,49,50) 63.2962 -DE/DX = 0.0 ! ! D165 D(52,48,49,53) -178.6258 -DE/DX = 0.0 ! ! D166 D(52,48,49,61) -58.626 -DE/DX = 0.0 ! ! D167 D(59,48,49,50) 179.7469 -DE/DX = 0.0 ! ! D168 D(59,48,49,53) -62.1752 -DE/DX = 0.0 ! ! D169 D(59,48,49,61) 57.8247 -DE/DX = 0.0 ! ! D170 D(47,48,59,60) -41.8422 -DE/DX = 0.0 ! ! D171 D(49,48,59,60) 81.6655 -DE/DX = 0.0 ! ! D172 D(52,48,59,60) -160.9211 -DE/DX = 0.0 ! ! D173 D(48,49,50,34) -58.7583 -DE/DX = 0.0 ! ! D174 D(48,49,50,46) 58.315 -DE/DX = 0.0 ! ! D175 D(48,49,50,54) 178.5124 -DE/DX = 0.0 ! ! D176 D(53,49,50,34) -177.5318 -DE/DX = 0.0 ! ! D177 D(53,49,50,46) -60.4585 -DE/DX = 0.0 ! ! D178 D(53,49,50,54) 59.7389 -DE/DX = 0.0 ! ! D179 D(61,49,50,34) 62.7979 -DE/DX = 0.0 ! ! D180 D(61,49,50,46) 179.8712 -DE/DX = 0.0 ! ! D181 D(61,49,50,54) -59.9314 -DE/DX = 0.0 ! ! D182 D(48,49,61,62) -42.9463 -DE/DX = 0.0 ! ! D183 D(50,49,61,62) -164.6392 -DE/DX = 0.0 ! ! D184 D(53,49,61,62) 76.7141 -DE/DX = 0.0 ! ! D185 D(46,63,64,66) -9.7093 -DE/DX = 0.0 ! ! D186 D(65,63,64,66) 173.2937 -DE/DX = 0.0 ! ! D187 D(63,64,66,67) -61.1259 -DE/DX = 0.0 ! ! D188 D(63,64,66,68) 62.6996 -DE/DX = 0.0 ! ! D189 D(63,64,66,69) -179.0726 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 69 0.680 Angstoms. Leave Link 103 at Thu Oct 23 04:17:52 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.702141 0.032007 1.694141 2 6 0 -3.287765 -1.448687 -0.106622 3 6 0 -4.487451 -0.808369 -0.811121 4 6 0 -4.526955 0.699836 -0.544880 5 6 0 -4.238281 0.975137 0.906086 6 1 0 -5.391166 -1.262783 -0.366080 7 1 0 -3.747831 1.164342 -1.160478 8 1 0 -4.408522 1.973776 1.298029 9 1 0 -3.250619 -2.525223 -0.259277 10 8 0 -3.407716 -1.252425 1.302820 11 8 0 -2.051140 -0.846144 -0.464234 12 8 0 -4.400806 -1.102863 -2.187719 13 1 0 -5.052125 -0.542176 -2.643702 14 8 0 -5.735189 1.277847 -1.026892 15 1 0 -6.464934 0.984132 -0.455604 16 6 0 -3.205111 0.317523 3.090892 17 8 0 -3.662288 -0.381730 4.120057 18 8 0 -2.351240 1.174347 3.258667 19 6 0 -4.734147 -1.340412 3.964029 20 1 0 -5.537299 -0.926511 3.348711 21 1 0 -4.350691 -2.261106 3.521774 22 1 0 -5.097522 -1.524502 4.974093 23 6 0 -0.378482 -0.184590 -1.980090 24 6 0 0.907324 -0.988354 -0.071810 25 6 0 0.932329 -2.279971 -0.898289 26 6 0 -0.510401 -2.601116 -1.378018 27 6 0 -1.353167 -1.319923 -1.629960 28 1 0 0.248109 -0.514801 -2.816437 29 1 0 1.263238 -3.086445 -0.231288 30 1 0 -0.398362 -3.108940 -2.345190 31 1 0 -2.061131 -1.474054 -2.446474 32 1 0 0.219915 -1.156727 0.767595 33 8 0 0.441436 0.129315 -0.848889 34 8 0 2.101812 -0.605603 0.551356 35 8 0 1.770898 -2.182345 -2.035735 36 1 0 2.672745 -2.431255 -1.745188 37 8 0 -1.210915 -3.407578 -0.442951 38 1 0 -0.853852 -4.308256 -0.488981 39 6 0 -1.127043 1.049936 -2.474011 40 8 0 -1.137039 2.093330 -1.610698 41 8 0 -1.665339 1.067492 -3.554094 42 6 0 -1.766020 3.295323 -2.127283 43 1 0 -1.305337 3.580595 -3.074221 44 1 0 -2.834518 3.128922 -2.280808 45 1 0 -1.595788 4.061861 -1.371185 46 6 0 3.712371 1.191565 0.310860 47 6 0 5.116970 0.177641 1.949026 48 6 0 4.796152 -1.222871 1.410163 49 6 0 4.388171 -1.146445 -0.065698 50 6 0 3.214019 -0.175592 -0.238424 51 1 0 4.592646 1.486993 -0.270879 52 1 0 3.957155 -1.632011 1.978124 53 1 0 5.235465 -0.758349 -0.651445 54 1 0 2.928142 -0.090042 -1.289824 55 1 0 5.202959 0.169073 3.039523 56 8 0 4.063661 1.089720 1.683817 57 8 0 6.335454 0.560752 1.342015 58 1 0 6.709378 1.310929 1.831558 59 8 0 5.877791 -2.124895 1.570049 60 1 0 6.686164 -1.632309 1.338905 61 8 0 4.037318 -2.440943 -0.537931 62 1 0 4.706863 -3.054429 -0.183440 63 6 0 2.621482 2.255925 0.204877 64 8 0 2.508142 2.955690 -0.935278 65 8 0 1.818049 2.454949 1.091781 66 6 0 3.481746 2.904437 -1.995581 67 1 0 4.459204 3.251989 -1.648995 68 1 0 3.561832 1.900830 -2.422452 69 1 0 3.106671 3.588596 -2.756427 70 19 0 -0.665799 1.686725 1.183069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1360745 0.0590531 0.0574177 Leave Link 202 at Thu Oct 23 04:17:52 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 -- -129.84992 -19.31025 -19.30594 -19.30462 -19.30226 Alpha occ. eigenvalues -- -19.27835 -19.27628 -19.27224 -19.26869 -19.26610 Alpha occ. eigenvalues -- -19.26464 -19.25993 -19.25675 -19.25464 -19.25103 Alpha occ. eigenvalues -- -19.24834 -19.24780 -19.24510 -19.23995 -13.28572 Alpha occ. eigenvalues -- -10.62771 -10.62731 -10.62692 -10.43959 -10.43267 Alpha occ. eigenvalues -- -10.42526 -10.40089 -10.39699 -10.39056 -10.37554 Alpha occ. eigenvalues -- -10.36455 -10.36365 -10.36037 -10.35664 -10.35260 Alpha occ. eigenvalues -- -10.35037 -10.34792 -10.34563 -10.34438 -10.34333 Alpha occ. eigenvalues -- -10.34244 -10.33996 -10.33548 -10.30503 -1.45403 Alpha occ. eigenvalues -- -1.22016 -1.21485 -1.21306 -1.20285 -1.18958 Alpha occ. eigenvalues -- -1.17919 -1.14883 -1.14313 -1.13877 -1.13268 Alpha occ. eigenvalues -- -1.13252 -1.12888 -1.12583 -1.12449 -1.11764 Alpha occ. eigenvalues -- -1.11645 -1.11177 -1.10749 -0.91593 -0.91156 Alpha occ. eigenvalues -- -0.90574 -0.87230 -0.87046 -0.86882 -0.83912 Alpha occ. eigenvalues -- -0.83442 -0.82909 -0.82316 -0.81963 -0.81750 Alpha occ. eigenvalues -- -0.78333 -0.77797 -0.77096 -0.76690 -0.75574 Alpha occ. eigenvalues -- -0.74063 -0.71220 -0.69924 -0.68615 -0.68167 Alpha occ. eigenvalues -- -0.67744 -0.66169 -0.65832 -0.65228 -0.64647 Alpha occ. eigenvalues -- -0.64505 -0.63435 -0.63251 -0.63032 -0.62311 Alpha occ. eigenvalues -- -0.61206 -0.60857 -0.60621 -0.60113 -0.59577 Alpha occ. eigenvalues -- -0.59051 -0.58857 -0.58612 -0.58513 -0.58214 Alpha occ. eigenvalues -- -0.57636 -0.57467 -0.57019 -0.56480 -0.56310 Alpha occ. eigenvalues -- -0.55599 -0.55206 -0.54680 -0.54319 -0.53746 Alpha occ. eigenvalues -- -0.53515 -0.52928 -0.52532 -0.52377 -0.51528 Alpha occ. eigenvalues -- -0.51362 -0.50984 -0.50593 -0.50189 -0.49948 Alpha occ. eigenvalues -- -0.49165 -0.48480 -0.48133 -0.47325 -0.47105 Alpha occ. eigenvalues -- -0.46761 -0.46162 -0.45850 -0.45624 -0.45331 Alpha occ. eigenvalues -- -0.45164 -0.44368 -0.43733 -0.43123 -0.42706 Alpha occ. eigenvalues -- -0.42211 -0.42042 -0.41615 -0.41063 -0.40907 Alpha occ. eigenvalues -- -0.40763 -0.40528 -0.39950 -0.39583 -0.39336 Alpha occ. eigenvalues -- -0.38945 -0.38760 -0.38148 -0.37741 -0.36776 Alpha occ. eigenvalues -- -0.36580 -0.35947 -0.34754 -0.34571 Alpha virt. eigenvalues -- -0.13708 -0.11270 -0.10107 -0.09562 -0.09003 Alpha virt. eigenvalues -- -0.07601 -0.07086 -0.06441 -0.03776 -0.03540 Alpha virt. eigenvalues -- -0.03062 -0.02123 -0.01945 -0.01479 -0.01171 Alpha virt. eigenvalues -- -0.00520 0.00055 0.00271 0.00802 0.00911 Alpha virt. eigenvalues -- 0.01428 0.02007 0.02335 0.02410 0.02835 Alpha virt. eigenvalues -- 0.03434 0.03572 0.03866 0.04367 0.04849 Alpha virt. eigenvalues -- 0.04923 0.05174 0.05276 0.05650 0.06217 Alpha virt. eigenvalues -- 0.06473 0.06791 0.07056 0.07287 0.07432 Alpha virt. eigenvalues -- 0.07968 0.08093 0.08424 0.08677 0.09179 Alpha virt. eigenvalues -- 0.09410 0.09584 0.09965 0.10277 0.10691 Alpha virt. eigenvalues -- 0.11065 0.11190 0.11418 0.11514 0.11914 Alpha virt. eigenvalues -- 0.12434 0.13260 0.13346 0.13549 0.13923 Alpha virt. eigenvalues -- 0.14021 0.15292 0.15818 0.16100 0.16821 Alpha virt. eigenvalues -- 0.17415 0.17887 0.18459 0.19046 0.19195 Alpha virt. eigenvalues -- 0.19486 0.20806 0.21024 0.21346 0.22016 Alpha virt. eigenvalues -- 0.22521 0.23173 0.23917 0.24582 0.25045 Alpha virt. eigenvalues -- 0.25884 0.26964 0.29451 0.30042 0.31008 Alpha virt. eigenvalues -- 0.31323 0.32434 0.33170 0.37072 0.39108 Alpha virt. eigenvalues -- 0.39691 0.40655 0.40927 0.41831 0.42237 Alpha virt. eigenvalues -- 0.42741 0.43162 0.43409 0.43546 0.44524 Alpha virt. eigenvalues -- 0.44862 0.45278 0.45918 0.46360 0.46432 Alpha virt. eigenvalues -- 0.46628 0.47310 0.47938 0.48322 0.48377 Alpha virt. eigenvalues -- 0.49088 0.49541 0.49701 0.50219 0.50634 Alpha virt. eigenvalues -- 0.50907 0.51936 0.52252 0.52546 0.52750 Alpha virt. eigenvalues -- 0.53899 0.54180 0.54597 0.55095 0.55410 Alpha virt. eigenvalues -- 0.55958 0.56547 0.57533 0.58069 0.58487 Alpha virt. eigenvalues -- 0.59459 0.59648 0.60500 0.60876 0.61678 Alpha virt. eigenvalues -- 0.61810 0.61930 0.63367 0.63969 0.64508 Alpha virt. eigenvalues -- 0.65700 0.65880 0.66829 0.67257 0.68119 Alpha virt. eigenvalues -- 0.68985 0.69597 0.70081 0.70462 0.71122 Alpha virt. eigenvalues -- 0.71922 0.72161 0.72580 0.72907 0.73724 Alpha virt. eigenvalues -- 0.73961 0.74550 0.74885 0.75083 0.75382 Alpha virt. eigenvalues -- 0.75628 0.75765 0.75983 0.76730 0.77024 Alpha virt. eigenvalues -- 0.77286 0.77769 0.78040 0.78631 0.79107 Alpha virt. eigenvalues -- 0.79679 0.80076 0.80410 0.81236 0.81427 Alpha virt. eigenvalues -- 0.82060 0.82617 0.82923 0.83742 0.83943 Alpha virt. eigenvalues -- 0.84047 0.85560 0.85942 0.86374 0.86532 Alpha virt. eigenvalues -- 0.87353 0.88155 0.88500 0.89004 0.89575 Alpha virt. eigenvalues -- 0.90249 0.90568 0.91395 0.91613 0.92567 Alpha virt. eigenvalues -- 0.93287 0.93774 0.94128 0.94469 0.94918 Alpha virt. eigenvalues -- 0.95652 0.95875 0.96049 0.96413 0.96930 Alpha virt. eigenvalues -- 0.97725 0.98841 0.98961 0.99845 1.00191 Alpha virt. eigenvalues -- 1.01169 1.01529 1.02407 1.02704 1.02917 Alpha virt. eigenvalues -- 1.03109 1.04017 1.05153 1.05561 1.06089 Alpha virt. eigenvalues -- 1.07071 1.07667 1.08882 1.09096 1.09659 Alpha virt. eigenvalues -- 1.10031 1.10652 1.12138 1.12261 1.13703 Alpha virt. eigenvalues -- 1.15215 1.15619 1.16416 1.16906 1.18023 Alpha virt. eigenvalues -- 1.18589 1.19295 1.20102 1.21751 1.22028 Alpha virt. eigenvalues -- 1.22420 1.23936 1.24382 1.25455 1.26114 Alpha virt. eigenvalues -- 1.26635 1.27685 1.28272 1.28433 1.29188 Alpha virt. eigenvalues -- 1.29601 1.29749 1.30543 1.32175 1.32636 Alpha virt. eigenvalues -- 1.33051 1.34256 1.35209 1.35402 1.36630 Alpha virt. eigenvalues -- 1.36816 1.37773 1.38917 1.40256 1.41082 Alpha virt. eigenvalues -- 1.41282 1.42151 1.42349 1.42859 1.45317 Alpha virt. eigenvalues -- 1.46052 1.46726 1.47275 1.48221 1.49148 Alpha virt. eigenvalues -- 1.50610 1.50722 1.51527 1.52803 1.53499 Alpha virt. eigenvalues -- 1.54199 1.55164 1.55690 1.56113 1.56497 Alpha virt. eigenvalues -- 1.57107 1.58029 1.58359 1.59082 1.59925 Alpha virt. eigenvalues -- 1.60849 1.61564 1.61778 1.63378 1.63688 Alpha virt. eigenvalues -- 1.64402 1.64852 1.65694 1.65800 1.66838 Alpha virt. eigenvalues -- 1.67504 1.68076 1.68290 1.68896 1.69517 Alpha virt. eigenvalues -- 1.69708 1.70215 1.70968 1.71628 1.72226 Alpha virt. eigenvalues -- 1.72386 1.72957 1.73996 1.74398 1.74475 Alpha virt. eigenvalues -- 1.75383 1.75595 1.76088 1.76501 1.77089 Alpha virt. eigenvalues -- 1.77821 1.78341 1.78614 1.79536 1.80748 Alpha virt. eigenvalues -- 1.81633 1.81981 1.82503 1.82615 1.83531 Alpha virt. eigenvalues -- 1.84078 1.84861 1.85517 1.85849 1.86657 Alpha virt. eigenvalues -- 1.88117 1.88503 1.88836 1.89267 1.89749 Alpha virt. eigenvalues -- 1.90694 1.91361 1.91805 1.92180 1.92436 Alpha virt. eigenvalues -- 1.93724 1.94598 1.94743 1.95279 1.96241 Alpha virt. eigenvalues -- 1.96772 1.97548 1.97937 1.98369 1.99326 Alpha virt. eigenvalues -- 1.99622 2.00232 2.00542 2.01032 2.02027 Alpha virt. eigenvalues -- 2.02585 2.03265 2.03557 2.04637 2.04883 Alpha virt. eigenvalues -- 2.05428 2.06497 2.07170 2.07618 2.08067 Alpha virt. eigenvalues -- 2.08751 2.09938 2.10147 2.10623 2.11687 Alpha virt. eigenvalues -- 2.12175 2.12295 2.13970 2.14617 2.15231 Alpha virt. eigenvalues -- 2.15851 2.16652 2.17764 2.18054 2.19456 Alpha virt. eigenvalues -- 2.19812 2.19997 2.20427 2.21229 2.23030 Alpha virt. eigenvalues -- 2.23139 2.25803 2.26461 2.27071 2.28541 Alpha virt. eigenvalues -- 2.29391 2.29850 2.31932 2.34297 2.35275 Alpha virt. eigenvalues -- 2.35439 2.36715 2.37611 2.37954 2.38906 Alpha virt. eigenvalues -- 2.39878 2.39938 2.40566 2.40736 2.41891 Alpha virt. eigenvalues -- 2.42971 2.44532 2.45049 2.46076 2.46429 Alpha virt. eigenvalues -- 2.47028 2.47457 2.48303 2.49513 2.51179 Alpha virt. eigenvalues -- 2.52080 2.52552 2.53124 2.55112 2.55412 Alpha virt. eigenvalues -- 2.56239 2.56943 2.58341 2.58647 2.59909 Alpha virt. eigenvalues -- 2.60659 2.60908 2.63125 2.63964 2.64280 Alpha virt. eigenvalues -- 2.65712 2.66541 2.68684 2.70211 2.71682 Alpha virt. eigenvalues -- 2.72417 2.73065 2.74166 2.75034 2.78719 Alpha virt. eigenvalues -- 2.79326 2.79971 2.80434 2.80759 2.83017 Alpha virt. eigenvalues -- 2.84336 2.85468 2.86807 2.88696 2.89936 Alpha virt. eigenvalues -- 2.91497 2.92256 2.93581 2.93964 2.94555 Alpha virt. eigenvalues -- 2.95707 2.97367 2.99557 3.00024 3.02418 Alpha virt. eigenvalues -- 3.03695 3.05423 3.08590 3.08984 3.15168 Alpha virt. eigenvalues -- 3.68032 3.69698 3.74354 3.76431 3.84642 Alpha virt. eigenvalues -- 3.85130 3.87354 3.87744 3.90264 3.94119 Alpha virt. eigenvalues -- 3.95915 3.96445 4.01821 4.04017 4.05455 Alpha virt. eigenvalues -- 4.11663 4.15234 4.16069 4.17977 4.19341 Alpha virt. eigenvalues -- 4.20635 4.21962 4.23409 4.25450 4.28350 Alpha virt. eigenvalues -- 4.30707 4.34469 4.38128 4.42032 4.45767 Alpha virt. eigenvalues -- 4.47212 4.52036 4.53779 4.57856 4.59315 Alpha virt. eigenvalues -- 4.60548 4.64913 4.75266 4.89315 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.265828 2 C 0.322779 3 C 0.114496 4 C 0.074773 5 C -0.244503 6 H 0.136503 7 H 0.176634 8 H 0.186126 9 H 0.205678 10 O -0.506188 11 O -0.535998 12 O -0.630420 13 H 0.422532 14 O -0.619807 15 H 0.401774 16 C 0.610100 17 O -0.404989 18 O -0.477746 19 C -0.240886 20 H 0.174156 21 H 0.200534 22 H 0.207964 23 C 0.046627 24 C 0.356956 25 C 0.045352 26 C 0.123129 27 C 0.056299 28 H 0.218680 29 H 0.156755 30 H 0.174001 31 H 0.222817 32 H 0.162402 33 O -0.555820 34 O -0.491018 35 O -0.662489 36 H 0.450040 37 O -0.626851 38 H 0.416660 39 C 0.642059 40 O -0.478766 41 O -0.453693 42 C -0.248464 43 H 0.204478 44 H 0.200465 45 H 0.181682 46 C 0.033904 47 C 0.285228 48 C 0.089122 49 C 0.132958 50 C 0.058105 51 H 0.166532 52 H 0.187138 53 H 0.148119 54 H 0.183479 55 H 0.174099 56 O -0.472435 57 O -0.629361 58 H 0.423285 59 O -0.636815 60 H 0.415967 61 O -0.671198 62 H 0.431277 63 C 0.674686 64 O -0.438959 65 O -0.485364 66 C -0.250249 67 H 0.189133 68 H 0.176138 69 H 0.207595 70 K 0.626974 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265828 2 C 0.528458 3 C 0.251000 4 C 0.251407 5 C -0.058377 10 O -0.506188 11 O -0.535998 12 O -0.207888 14 O -0.218034 16 C 0.610100 17 O -0.404989 18 O -0.477746 19 C 0.341768 23 C 0.265307 24 C 0.519359 25 C 0.202107 26 C 0.297130 27 C 0.279116 33 O -0.555820 34 O -0.491018 35 O -0.212449 37 O -0.210191 39 C 0.642059 40 O -0.478766 41 O -0.453693 42 C 0.338161 46 C 0.200436 47 C 0.459327 48 C 0.276260 49 C 0.281077 50 C 0.241584 56 O -0.472435 57 O -0.206076 59 O -0.220848 61 O -0.239921 63 C 0.674686 64 O -0.438959 65 O -0.485364 66 C 0.322618 70 K 0.626974 Electronic spatial extent (au): = 20614.4703 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3896 Y= 0.7931 Z= 0.7718 Tot= 1.1732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8437 YY= -195.6793 ZZ= -226.6577 XY= 14.1796 XZ= -16.6825 YZ= -9.3255 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 62.8832 YY= -15.9524 ZZ= -46.9308 XY= 14.1796 XZ= -16.6825 YZ= -9.3255 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 85.9328 YYY= -45.9115 ZZZ= 3.2982 XYY= 24.5494 XXY= 31.2040 XXZ= 120.0275 XZZ= 6.7985 YZZ= -10.8759 YYZ= -53.0469 XYZ= 22.4264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11728.7692 YYYY= -3643.7862 ZZZZ= -4772.4359 XXXY= 565.3201 XXXZ= -107.5602 YYYX= -19.7232 YYYZ= 76.4299 ZZZX= -187.9784 ZZZY= -36.7711 XXYY= -3119.5148 XXZZ= -2883.1900 YYZZ= -1396.2636 XXYZ= 32.1052 YYXZ= -140.1017 ZZXY= 266.6994 N-N= 5.998729866186D+03 E-N=-1.847819918826D+04 KE= 2.752231359446D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 04:17:52 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP23\FOpt\RB3LYP\6-31G(d)\C21H30K1O18(1+)\DMENDIVE\23-Oct- 2014\0\\#P B3LYP/6-31G* # Opt Freq NoSymm\\input0565.dat, no previous checkpoint file, 21/10/2014\\1,1\C,-3.7021409147,0.0320067896,1.694140 7504\C,-3.2877646849,-1.4486870438,-0.1066220303\C,-4.4874509536,-0.80 83691741,-0.8111209109\C,-4.5269549594,0.6998360062,-0.5448803207\C,-4 .2382811547,0.9751374734,0.906085766\H,-5.3911659671,-1.2627832687,-0. 3660798878\H,-3.7478308459,1.1643421507,-1.160478163\H,-4.4085219013,1 .9737759732,1.2980292073\H,-3.2506194016,-2.5252228869,-0.2592767591\O ,-3.4077161639,-1.2524252777,1.302820255\O,-2.051139874,-0.846144065,- 0.4642339708\O,-4.4008063465,-1.1028629181,-2.187719164\H,-5.052125271 ,-0.5421763104,-2.6437018637\O,-5.7351889412,1.2778465563,-1.026892415 9\H,-6.4649342362,0.9841317563,-0.4556036595\C,-3.205110697,0.31752341 29,3.0908915281\O,-3.6622884197,-0.3817304915,4.1200570409\O,-2.351239 9343,1.1743466325,3.2586672936\C,-4.7341470033,-1.3404118965,3.9640289 555\H,-5.5372992897,-0.9265110888,3.3487110692\H,-4.3506914351,-2.2611 056023,3.5217737408\H,-5.0975215207,-1.5245021405,4.9740931717\C,-0.37 84815754,-0.1845901064,-1.9800903741\C,0.9073243953,-0.9883538085,-0.0 718100948\C,0.9323288838,-2.2799708231,-0.8982887649\C,-0.5104008379,- 2.601115535,-1.3780180426\C,-1.3531667314,-1.3199229926,-1.6299604844\ H,0.2481092457,-0.5148014435,-2.8164368867\H,1.2632383763,-3.086444792 8,-0.2312883006\H,-0.3983617372,-3.1089402656,-2.3451900702\H,-2.06113 1447,-1.4740542748,-2.4464737358\H,0.2199153708,-1.1567274921,0.767595 197\O,0.4414364752,0.1293145498,-0.8488892281\O,2.1018117149,-0.605602 8464,0.5513556528\O,1.7708981548,-2.182344598,-2.035734942\H,2.6727453 163,-2.4312549706,-1.7451875257\O,-1.2109150522,-3.4075783624,-0.44295 14802\H,-0.8538522391,-4.308255764,-0.4889812283\C,-1.1270426605,1.049 9356115,-2.4740109523\O,-1.1370386283,2.0933296175,-1.6106976924\O,-1. 6653390011,1.06749172,-3.5540943794\C,-1.7660200953,3.2953233344,-2.12 72834307\H,-1.3053370271,3.5805945999,-3.0742213885\H,-2.8345181941,3. 1289221622,-2.2808080002\H,-1.5957877942,4.0618609063,-1.3711849306\C, 3.7123713482,1.1915649084,0.3108603578\C,5.1169695499,0.1776412974,1.9 49026156\C,4.7961517315,-1.2228706077,1.41016302\C,4.3881714169,-1.146 4447904,-0.0656982284\C,3.2140190717,-0.175591954,-0.2384243871\H,4.59 26456991,1.4869928187,-0.2708791521\H,3.9571548857,-1.6320114633,1.978 1239093\H,5.23546546,-0.7583486732,-0.6514446111\H,2.9281419949,-0.090 0423759,-1.2898238959\H,5.2029591098,0.1690726469,3.0395232057\O,4.063 6605685,1.089720482,1.6838168589\O,6.3354540335,0.560751515,1.34201480 62\H,6.709377937,1.3109288203,1.8315581994\O,5.877790593,-2.1248954232 ,1.5700486571\H,6.6861637707,-1.6323094765,1.3389049659\O,4.0373177089 ,-2.4409427449,-0.5379311529\H,4.7068631536,-3.0544291574,-0.183439785 \C,2.6214817795,2.2559252998,0.2048770043\O,2.5081421096,2.9556896707, -0.93527769\O,1.8180489131,2.4549493979,1.0917807713\C,3.4817456149,2. 9044370579,-1.9955807306\H,4.4592039554,3.2519887101,-1.6489945428\H,3 .561832182,1.9008298043,-2.422451707\H,3.1066709999,3.5885963676,-2.75 64266715\K,-0.665798584,1.6867248573,1.1830690922\\Version=ES64L-G09Re vD.01\HF=-2772.0063309\RMSD=7.275e-09\RMSF=7.904e-06\Dipole=0.1986678, 0.2508386,0.190345\Quadrupole=46.7521234,-11.8602213,-34.8919022,10.54 22155,-12.4030038,-6.9333076\PG=C01 [X(C21H30K1O18)]\\@ At the touch of love, everyone becomves a poet. -- Plato Leave Link 9999 at Thu Oct 23 04:17:52 2014, MaxMem= 1048576000 cpu: 0.2 Job cpu time: 0 days 22 hours 19 minutes 50.9 seconds. File lengths (MBytes): RWF= 266 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 23 04:17:52 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 04:17:52 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_input0565-185355/Gau-70301.chk" ------------------------------------------------------ input0565.dat, no previous checkpoint file, 21/10/2014 ------------------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.7021409147,0.0320067896,1.6941407504 C,0,-3.2877646849,-1.4486870438,-0.1066220303 C,0,-4.4874509536,-0.8083691741,-0.8111209109 C,0,-4.5269549594,0.6998360062,-0.5448803207 C,0,-4.2382811547,0.9751374734,0.906085766 H,0,-5.3911659671,-1.2627832687,-0.3660798878 H,0,-3.7478308459,1.1643421507,-1.160478163 H,0,-4.4085219013,1.9737759732,1.2980292073 H,0,-3.2506194016,-2.5252228869,-0.2592767591 O,0,-3.4077161639,-1.2524252777,1.302820255 O,0,-2.051139874,-0.846144065,-0.4642339708 O,0,-4.4008063465,-1.1028629181,-2.187719164 H,0,-5.052125271,-0.5421763104,-2.6437018637 O,0,-5.7351889412,1.2778465563,-1.0268924159 H,0,-6.4649342362,0.9841317563,-0.4556036595 C,0,-3.205110697,0.3175234129,3.0908915281 O,0,-3.6622884197,-0.3817304915,4.1200570409 O,0,-2.3512399343,1.1743466325,3.2586672936 C,0,-4.7341470033,-1.3404118965,3.9640289555 H,0,-5.5372992897,-0.9265110888,3.3487110692 H,0,-4.3506914351,-2.2611056023,3.5217737408 H,0,-5.0975215207,-1.5245021405,4.9740931717 C,0,-0.3784815754,-0.1845901064,-1.9800903741 C,0,0.9073243953,-0.9883538085,-0.0718100948 C,0,0.9323288838,-2.2799708231,-0.8982887649 C,0,-0.5104008379,-2.601115535,-1.3780180426 C,0,-1.3531667314,-1.3199229926,-1.6299604844 H,0,0.2481092457,-0.5148014435,-2.8164368867 H,0,1.2632383763,-3.0864447928,-0.2312883006 H,0,-0.3983617372,-3.1089402656,-2.3451900702 H,0,-2.061131447,-1.4740542748,-2.4464737358 H,0,0.2199153708,-1.1567274921,0.767595197 O,0,0.4414364752,0.1293145498,-0.8488892281 O,0,2.1018117149,-0.6056028464,0.5513556528 O,0,1.7708981548,-2.182344598,-2.035734942 H,0,2.6727453163,-2.4312549706,-1.7451875257 O,0,-1.2109150522,-3.4075783624,-0.4429514802 H,0,-0.8538522391,-4.308255764,-0.4889812283 C,0,-1.1270426605,1.0499356115,-2.4740109523 O,0,-1.1370386283,2.0933296175,-1.6106976924 O,0,-1.6653390011,1.06749172,-3.5540943794 C,0,-1.7660200953,3.2953233344,-2.1272834307 H,0,-1.3053370271,3.5805945999,-3.0742213885 H,0,-2.8345181941,3.1289221622,-2.2808080002 H,0,-1.5957877942,4.0618609063,-1.3711849306 C,0,3.7123713482,1.1915649084,0.3108603578 C,0,5.1169695499,0.1776412974,1.949026156 C,0,4.7961517315,-1.2228706077,1.41016302 C,0,4.3881714169,-1.1464447904,-0.0656982284 C,0,3.2140190717,-0.175591954,-0.2384243871 H,0,4.5926456991,1.4869928187,-0.2708791521 H,0,3.9571548857,-1.6320114633,1.9781239093 H,0,5.23546546,-0.7583486732,-0.6514446111 H,0,2.9281419949,-0.0900423759,-1.2898238959 H,0,5.2029591098,0.1690726469,3.0395232057 O,0,4.0636605685,1.089720482,1.6838168589 O,0,6.3354540335,0.560751515,1.3420148062 H,0,6.709377937,1.3109288203,1.8315581994 O,0,5.877790593,-2.1248954232,1.5700486571 H,0,6.6861637707,-1.6323094765,1.3389049659 O,0,4.0373177089,-2.4409427449,-0.5379311529 H,0,4.7068631536,-3.0544291574,-0.183439785 C,0,2.6214817795,2.2559252998,0.2048770043 O,0,2.5081421096,2.9556896707,-0.93527769 O,0,1.8180489131,2.4549493979,1.0917807713 C,0,3.4817456149,2.9044370579,-1.9955807306 H,0,4.4592039554,3.2519887101,-1.6489945428 H,0,3.561832182,1.9008298043,-2.422451707 H,0,3.1066709999,3.5885963676,-2.7564266715 K,0,-0.665798584,1.6867248573,1.1830690922 Recover connectivity data from disk. NAtoms= 70 NQM= 70 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 1 1 1 12 12 12 12 12 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 1 1 1 0 0 0 0 0 AtZEff= -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 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 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 1 16 16 1 16 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 NucSpn= 1 1 1 1 1 0 0 1 0 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -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 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 16 1 12 16 16 12 1 1 1 39 AtmWgt= 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 38.9637079 NucSpn= 0 1 0 0 0 0 1 1 1 3 AtZEff= -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -22.4200000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.8500000 NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.3914660 AtZNuc= 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 19.0000000 Leave Link 101 at Thu Oct 23 04:17:53 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) 1.3409 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3746 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5098 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5315 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0879 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4281 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.4213 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.532 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.1051 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4104 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5048 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0962 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4235 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0862 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4389 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9729 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9722 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3256 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.2212 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4465 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0932 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.091 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0891 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.5367 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.096 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.4319 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.5259 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5336 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.0979 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.4388 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.4006 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5539 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.0976 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4165 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5541 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.0981 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.4197 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.0916 calculate D2E/DX2 analytically ! ! R39 R(34,50) 1.4303 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.9796 calculate D2E/DX2 analytically ! ! R41 R(37,38) 0.97 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.3543 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.2069 calculate D2E/DX2 analytically ! ! R44 R(39,70) 3.7407 calculate D2E/DX2 analytically ! ! R45 R(40,42) 1.4516 calculate D2E/DX2 analytically ! ! R46 R(40,70) 2.8623 calculate D2E/DX2 analytically ! ! R47 R(42,43) 1.091 calculate D2E/DX2 analytically ! ! R48 R(42,44) 1.0922 calculate D2E/DX2 analytically ! ! R49 R(42,45) 1.0901 calculate D2E/DX2 analytically ! ! R50 R(42,70) 3.8414 calculate D2E/DX2 analytically ! ! R51 R(46,50) 1.5554 calculate D2E/DX2 analytically ! ! R52 R(46,51) 1.0957 calculate D2E/DX2 analytically ! ! R53 R(46,56) 1.4208 calculate D2E/DX2 analytically ! ! R54 R(46,63) 1.5278 calculate D2E/DX2 analytically ! ! R55 R(47,48) 1.5345 calculate D2E/DX2 analytically ! ! R56 R(47,55) 1.0939 calculate D2E/DX2 analytically ! ! R57 R(47,56) 1.4183 calculate D2E/DX2 analytically ! ! R58 R(47,57) 1.4142 calculate D2E/DX2 analytically ! ! R59 R(48,49) 1.5331 calculate D2E/DX2 analytically ! ! R60 R(48,52) 1.0927 calculate D2E/DX2 analytically ! ! R61 R(48,59) 1.4174 calculate D2E/DX2 analytically ! ! R62 R(49,50) 1.5333 calculate D2E/DX2 analytically ! ! R63 R(49,53) 1.1007 calculate D2E/DX2 analytically ! ! R64 R(49,61) 1.4219 calculate D2E/DX2 analytically ! ! R65 R(50,54) 1.0929 calculate D2E/DX2 analytically ! ! R66 R(57,58) 0.9707 calculate D2E/DX2 analytically ! ! R67 R(59,60) 0.9744 calculate D2E/DX2 analytically ! ! R68 R(61,62) 0.9748 calculate D2E/DX2 analytically ! ! R69 R(63,64) 1.3426 calculate D2E/DX2 analytically ! ! R70 R(63,65) 1.2131 calculate D2E/DX2 analytically ! ! R71 R(64,66) 1.4404 calculate D2E/DX2 analytically ! ! R72 R(66,67) 1.0938 calculate D2E/DX2 analytically ! ! R73 R(66,68) 1.0936 calculate D2E/DX2 analytically ! ! R74 R(66,69) 1.0898 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 125.1381 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 122.8421 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 111.688 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 112.0805 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 109.3136 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 112.8645 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 106.1015 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 110.7613 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 105.2563 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.6003 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 106.464 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 108.2734 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 108.2841 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 112.1327 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 110.943 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.0428 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 107.5309 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 111.2712 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 109.1231 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 114.5222 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 103.9484 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 120.9781 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 119.8183 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 119.0815 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 115.3002 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 119.0961 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.2171 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 108.3887 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 120.329 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 119.3377 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 120.304 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 121.4288 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 110.7446 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 110.0346 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 105.0239 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 110.4615 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 109.9316 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 110.5219 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 108.2939 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 110.1903 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 111.12 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 109.9702 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 106.0946 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 111.0544 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 107.0414 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 111.6204 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 117.1313 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 109.227 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 103.6332 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 107.7087 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 108.983 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 107.2318 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 112.6032 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 108.4003 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 108.4196 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 111.1076 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 112.5291 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 105.828 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 111.8503 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 107.085 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 107.9091 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 111.5772 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 104.4171 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 113.7751 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 109.7468 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 107.5807 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 110.1959 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 110.8887 calculate D2E/DX2 analytically ! ! A69 A(23,33,24) 116.2179 calculate D2E/DX2 analytically ! ! A70 A(24,34,50) 119.9781 calculate D2E/DX2 analytically ! ! A71 A(25,35,36) 106.8171 calculate D2E/DX2 analytically ! ! A72 A(26,37,38) 108.3359 calculate D2E/DX2 analytically ! ! A73 A(23,39,40) 114.8726 calculate D2E/DX2 analytically ! ! A74 A(23,39,41) 121.3486 calculate D2E/DX2 analytically ! ! A75 A(23,39,70) 76.1593 calculate D2E/DX2 analytically ! ! A76 A(40,39,41) 123.7782 calculate D2E/DX2 analytically ! ! A77 A(41,39,70) 158.0385 calculate D2E/DX2 analytically ! ! A78 A(39,40,42) 114.4745 calculate D2E/DX2 analytically ! ! A79 A(40,42,43) 110.0243 calculate D2E/DX2 analytically ! ! A80 A(40,42,44) 110.3497 calculate D2E/DX2 analytically ! ! A81 A(40,42,45) 105.5314 calculate D2E/DX2 analytically ! ! A82 A(43,42,44) 109.3245 calculate D2E/DX2 analytically ! ! A83 A(43,42,45) 110.6231 calculate D2E/DX2 analytically ! ! A84 A(43,42,70) 137.435 calculate D2E/DX2 analytically ! ! A85 A(44,42,45) 110.941 calculate D2E/DX2 analytically ! ! A86 A(44,42,70) 109.7259 calculate D2E/DX2 analytically ! ! A87 A(45,42,70) 69.6353 calculate D2E/DX2 analytically ! ! A88 A(50,46,51) 107.8729 calculate D2E/DX2 analytically ! ! A89 A(50,46,56) 110.9445 calculate D2E/DX2 analytically ! ! A90 A(50,46,63) 111.044 calculate D2E/DX2 analytically ! ! A91 A(51,46,56) 109.4953 calculate D2E/DX2 analytically ! ! A92 A(51,46,63) 110.4245 calculate D2E/DX2 analytically ! ! A93 A(56,46,63) 107.068 calculate D2E/DX2 analytically ! ! A94 A(48,47,55) 111.0603 calculate D2E/DX2 analytically ! ! A95 A(48,47,56) 111.4681 calculate D2E/DX2 analytically ! ! A96 A(48,47,57) 106.0606 calculate D2E/DX2 analytically ! ! A97 A(55,47,56) 104.4666 calculate D2E/DX2 analytically ! ! A98 A(55,47,57) 111.2403 calculate D2E/DX2 analytically ! ! A99 A(56,47,57) 112.6683 calculate D2E/DX2 analytically ! ! A100 A(47,48,49) 110.3764 calculate D2E/DX2 analytically ! ! A101 A(47,48,52) 108.6477 calculate D2E/DX2 analytically ! ! A102 A(47,48,59) 112.4361 calculate D2E/DX2 analytically ! ! A103 A(49,48,52) 108.3438 calculate D2E/DX2 analytically ! ! A104 A(49,48,59) 110.0827 calculate D2E/DX2 analytically ! ! A105 A(52,48,59) 106.7993 calculate D2E/DX2 analytically ! ! A106 A(48,49,50) 110.1077 calculate D2E/DX2 analytically ! ! A107 A(48,49,53) 108.9657 calculate D2E/DX2 analytically ! ! A108 A(48,49,61) 109.8761 calculate D2E/DX2 analytically ! ! A109 A(50,49,53) 107.8339 calculate D2E/DX2 analytically ! ! A110 A(50,49,61) 110.492 calculate D2E/DX2 analytically ! ! A111 A(53,49,61) 109.5233 calculate D2E/DX2 analytically ! ! A112 A(34,50,46) 108.5672 calculate D2E/DX2 analytically ! ! A113 A(34,50,49) 110.0541 calculate D2E/DX2 analytically ! ! A114 A(34,50,54) 110.5693 calculate D2E/DX2 analytically ! ! A115 A(46,50,49) 105.7486 calculate D2E/DX2 analytically ! ! A116 A(46,50,54) 110.7775 calculate D2E/DX2 analytically ! ! A117 A(49,50,54) 110.9918 calculate D2E/DX2 analytically ! ! A118 A(46,56,47) 114.2292 calculate D2E/DX2 analytically ! ! A119 A(47,57,58) 108.9533 calculate D2E/DX2 analytically ! ! A120 A(48,59,60) 106.5346 calculate D2E/DX2 analytically ! ! A121 A(49,61,62) 106.4206 calculate D2E/DX2 analytically ! ! A122 A(46,63,64) 118.8361 calculate D2E/DX2 analytically ! ! A123 A(46,63,65) 122.4432 calculate D2E/DX2 analytically ! ! A124 A(64,63,65) 118.649 calculate D2E/DX2 analytically ! ! A125 A(63,64,66) 123.3347 calculate D2E/DX2 analytically ! ! A126 A(64,66,67) 111.0684 calculate D2E/DX2 analytically ! ! A127 A(64,66,68) 111.6848 calculate D2E/DX2 analytically ! ! A128 A(64,66,69) 105.0079 calculate D2E/DX2 analytically ! ! A129 A(67,66,68) 110.479 calculate D2E/DX2 analytically ! ! A130 A(67,66,69) 109.2272 calculate D2E/DX2 analytically ! ! A131 A(68,66,69) 109.1979 calculate D2E/DX2 analytically ! ! A132 A(39,70,42) 36.2418 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) -2.2371 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) -178.1845 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) 170.5918 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) -5.3555 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) 19.7678 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) -153.7514 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) 124.9636 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) -57.0006 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) -61.3437 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) 116.6921 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.5595 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) 61.1353 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) -58.2119 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) 61.217 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) -56.2072 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) -175.5544 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) -55.5518 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) -172.9759 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) 67.6769 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) -48.1868 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -169.2347 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 73.3034 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) -86.8687 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) 39.7262 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) 153.9833 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) -43.4965 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 75.2508 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -171.5302 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 72.8033 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -168.4495 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) -55.2305 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -164.4602 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) -45.713 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 67.506 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) -168.2934 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) -45.9963 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) 75.2223 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) 15.2701 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) -168.7532 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -102.4957 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 73.481 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 141.4898 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -42.5335 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) 70.8294 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) -54.7505 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) -173.7187 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) 161.2291 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) -81.7677 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) 43.1292 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) -6.0683 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) 175.9149 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) -44.6128 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) 77.7995 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) -163.2388 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) 175.3991 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 54.194 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -66.8087 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 55.0787 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -66.1265 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) 172.8709 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -68.4519 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) 170.3429 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 49.3403 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) 40.0997 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -79.2059 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) 163.6684 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) 108.4418 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) -71.2788 calculate D2E/DX2 analytically ! ! D69 D(27,23,39,70) 94.2691 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,40) -134.0632 calculate D2E/DX2 analytically ! ! D71 D(28,23,39,41) 46.2162 calculate D2E/DX2 analytically ! ! D72 D(28,23,39,70) -148.2359 calculate D2E/DX2 analytically ! ! D73 D(33,23,39,40) -14.5935 calculate D2E/DX2 analytically ! ! D74 D(33,23,39,41) 165.6859 calculate D2E/DX2 analytically ! ! D75 D(33,23,39,70) -28.7662 calculate D2E/DX2 analytically ! ! D76 D(32,24,25,26) 58.5082 calculate D2E/DX2 analytically ! ! D77 D(32,24,25,29) -58.6333 calculate D2E/DX2 analytically ! ! D78 D(32,24,25,35) 178.8502 calculate D2E/DX2 analytically ! ! D79 D(33,24,25,26) -60.9632 calculate D2E/DX2 analytically ! ! D80 D(33,24,25,29) -178.1047 calculate D2E/DX2 analytically ! ! D81 D(33,24,25,35) 59.3788 calculate D2E/DX2 analytically ! ! D82 D(34,24,25,26) 174.2347 calculate D2E/DX2 analytically ! ! D83 D(34,24,25,29) 57.0932 calculate D2E/DX2 analytically ! ! D84 D(34,24,25,35) -65.4233 calculate D2E/DX2 analytically ! ! D85 D(25,24,33,23) 23.677 calculate D2E/DX2 analytically ! ! D86 D(32,24,33,23) -94.4933 calculate D2E/DX2 analytically ! ! D87 D(34,24,33,23) 153.5806 calculate D2E/DX2 analytically ! ! D88 D(25,24,34,50) 68.3099 calculate D2E/DX2 analytically ! ! D89 D(32,24,34,50) -174.1012 calculate D2E/DX2 analytically ! ! D90 D(33,24,34,50) -58.4329 calculate D2E/DX2 analytically ! ! D91 D(24,25,26,27) 32.0373 calculate D2E/DX2 analytically ! ! D92 D(24,25,26,30) 148.6652 calculate D2E/DX2 analytically ! ! D93 D(24,25,26,37) -89.632 calculate D2E/DX2 analytically ! ! D94 D(29,25,26,27) 148.4343 calculate D2E/DX2 analytically ! ! D95 D(29,25,26,30) -94.9377 calculate D2E/DX2 analytically ! ! D96 D(29,25,26,37) 26.7651 calculate D2E/DX2 analytically ! ! D97 D(35,25,26,27) -90.8481 calculate D2E/DX2 analytically ! ! D98 D(35,25,26,30) 25.7798 calculate D2E/DX2 analytically ! ! D99 D(35,25,26,37) 147.4826 calculate D2E/DX2 analytically ! ! D100 D(24,25,35,36) 87.2739 calculate D2E/DX2 analytically ! ! D101 D(26,25,35,36) -152.0604 calculate D2E/DX2 analytically ! ! D102 D(29,25,35,36) -33.0358 calculate D2E/DX2 analytically ! ! D103 D(25,26,27,11) -88.4905 calculate D2E/DX2 analytically ! ! D104 D(25,26,27,23) 26.6589 calculate D2E/DX2 analytically ! ! D105 D(25,26,27,31) 147.2258 calculate D2E/DX2 analytically ! ! D106 D(30,26,27,11) 155.6345 calculate D2E/DX2 analytically ! ! D107 D(30,26,27,23) -89.2161 calculate D2E/DX2 analytically ! ! D108 D(30,26,27,31) 31.3508 calculate D2E/DX2 analytically ! ! D109 D(37,26,27,11) 35.3928 calculate D2E/DX2 analytically ! ! D110 D(37,26,27,23) 150.5421 calculate D2E/DX2 analytically ! ! D111 D(37,26,27,31) -88.891 calculate D2E/DX2 analytically ! ! D112 D(25,26,37,38) -73.359 calculate D2E/DX2 analytically ! ! D113 D(27,26,37,38) 162.3486 calculate D2E/DX2 analytically ! ! D114 D(30,26,37,38) 44.9732 calculate D2E/DX2 analytically ! ! D115 D(24,34,50,46) 128.5294 calculate D2E/DX2 analytically ! ! D116 D(24,34,50,49) -116.1669 calculate D2E/DX2 analytically ! ! D117 D(24,34,50,54) 6.8106 calculate D2E/DX2 analytically ! ! D118 D(23,39,40,42) 175.7096 calculate D2E/DX2 analytically ! ! D119 D(41,39,40,42) -4.5775 calculate D2E/DX2 analytically ! ! D120 D(23,39,70,42) 169.9944 calculate D2E/DX2 analytically ! ! D121 D(41,39,70,42) -44.7499 calculate D2E/DX2 analytically ! ! D122 D(39,40,42,43) -54.48 calculate D2E/DX2 analytically ! ! D123 D(39,40,42,44) 66.2391 calculate D2E/DX2 analytically ! ! D124 D(39,40,42,45) -173.8454 calculate D2E/DX2 analytically ! ! D125 D(43,42,70,39) -66.734 calculate D2E/DX2 analytically ! ! D126 D(44,42,70,39) 88.7888 calculate D2E/DX2 analytically ! ! D127 D(45,42,70,39) -165.4336 calculate D2E/DX2 analytically ! ! D128 D(51,46,50,34) 177.3485 calculate D2E/DX2 analytically ! ! D129 D(51,46,50,49) 59.2774 calculate D2E/DX2 analytically ! ! D130 D(51,46,50,54) -61.0601 calculate D2E/DX2 analytically ! ! D131 D(56,46,50,34) 57.4222 calculate D2E/DX2 analytically ! ! D132 D(56,46,50,49) -60.649 calculate D2E/DX2 analytically ! ! D133 D(56,46,50,54) 179.0136 calculate D2E/DX2 analytically ! ! D134 D(63,46,50,34) -61.5243 calculate D2E/DX2 analytically ! ! D135 D(63,46,50,49) -179.5955 calculate D2E/DX2 analytically ! ! D136 D(63,46,50,54) 60.0671 calculate D2E/DX2 analytically ! ! D137 D(50,46,56,47) 61.3784 calculate D2E/DX2 analytically ! ! D138 D(51,46,56,47) -57.5758 calculate D2E/DX2 analytically ! ! D139 D(63,46,56,47) -177.3081 calculate D2E/DX2 analytically ! ! D140 D(50,46,63,64) -87.055 calculate D2E/DX2 analytically ! ! D141 D(50,46,63,65) 89.8221 calculate D2E/DX2 analytically ! ! D142 D(51,46,63,64) 32.5601 calculate D2E/DX2 analytically ! ! D143 D(51,46,63,65) -150.5628 calculate D2E/DX2 analytically ! ! D144 D(56,46,63,64) 151.6944 calculate D2E/DX2 analytically ! ! D145 D(56,46,63,65) -31.4285 calculate D2E/DX2 analytically ! ! D146 D(55,47,48,49) 168.0444 calculate D2E/DX2 analytically ! ! D147 D(55,47,48,52) 49.3805 calculate D2E/DX2 analytically ! ! D148 D(55,47,48,59) -68.612 calculate D2E/DX2 analytically ! ! D149 D(56,47,48,49) 51.9986 calculate D2E/DX2 analytically ! ! D150 D(56,47,48,52) -66.6653 calculate D2E/DX2 analytically ! ! D151 D(56,47,48,59) 175.3423 calculate D2E/DX2 analytically ! ! D152 D(57,47,48,49) -70.969 calculate D2E/DX2 analytically ! ! D153 D(57,47,48,52) 170.3671 calculate D2E/DX2 analytically ! ! D154 D(57,47,48,59) 52.3746 calculate D2E/DX2 analytically ! ! D155 D(48,47,56,46) -55.8992 calculate D2E/DX2 analytically ! ! D156 D(55,47,56,46) -175.9154 calculate D2E/DX2 analytically ! ! D157 D(57,47,56,46) 63.2062 calculate D2E/DX2 analytically ! ! D158 D(48,47,57,58) -163.8771 calculate D2E/DX2 analytically ! ! D159 D(55,47,57,58) -43.0067 calculate D2E/DX2 analytically ! ! D160 D(56,47,57,58) 73.9166 calculate D2E/DX2 analytically ! ! D161 D(47,48,49,50) -55.5529 calculate D2E/DX2 analytically ! ! D162 D(47,48,49,53) 62.525 calculate D2E/DX2 analytically ! ! D163 D(47,48,49,61) -177.4751 calculate D2E/DX2 analytically ! ! D164 D(52,48,49,50) 63.2962 calculate D2E/DX2 analytically ! ! D165 D(52,48,49,53) -178.6258 calculate D2E/DX2 analytically ! ! D166 D(52,48,49,61) -58.626 calculate D2E/DX2 analytically ! ! D167 D(59,48,49,50) 179.7469 calculate D2E/DX2 analytically ! ! D168 D(59,48,49,53) -62.1752 calculate D2E/DX2 analytically ! ! D169 D(59,48,49,61) 57.8247 calculate D2E/DX2 analytically ! ! D170 D(47,48,59,60) -41.8422 calculate D2E/DX2 analytically ! ! D171 D(49,48,59,60) 81.6655 calculate D2E/DX2 analytically ! ! D172 D(52,48,59,60) -160.9211 calculate D2E/DX2 analytically ! ! D173 D(48,49,50,34) -58.7583 calculate D2E/DX2 analytically ! ! D174 D(48,49,50,46) 58.315 calculate D2E/DX2 analytically ! ! D175 D(48,49,50,54) 178.5124 calculate D2E/DX2 analytically ! ! D176 D(53,49,50,34) -177.5318 calculate D2E/DX2 analytically ! ! D177 D(53,49,50,46) -60.4585 calculate D2E/DX2 analytically ! ! D178 D(53,49,50,54) 59.7389 calculate D2E/DX2 analytically ! ! D179 D(61,49,50,34) 62.7979 calculate D2E/DX2 analytically ! ! D180 D(61,49,50,46) 179.8712 calculate D2E/DX2 analytically ! ! D181 D(61,49,50,54) -59.9314 calculate D2E/DX2 analytically ! ! D182 D(48,49,61,62) -42.9463 calculate D2E/DX2 analytically ! ! D183 D(50,49,61,62) -164.6392 calculate D2E/DX2 analytically ! ! D184 D(53,49,61,62) 76.7141 calculate D2E/DX2 analytically ! ! D185 D(46,63,64,66) -9.7093 calculate D2E/DX2 analytically ! ! D186 D(65,63,64,66) 173.2937 calculate D2E/DX2 analytically ! ! D187 D(63,64,66,67) -61.1259 calculate D2E/DX2 analytically ! ! D188 D(63,64,66,68) 62.6996 calculate D2E/DX2 analytically ! ! D189 D(63,64,66,69) -179.0726 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 04:17:53 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 C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.702141 0.032007 1.694141 2 6 0 -3.287765 -1.448687 -0.106622 3 6 0 -4.487451 -0.808369 -0.811121 4 6 0 -4.526955 0.699836 -0.544880 5 6 0 -4.238281 0.975137 0.906086 6 1 0 -5.391166 -1.262783 -0.366080 7 1 0 -3.747831 1.164342 -1.160478 8 1 0 -4.408522 1.973776 1.298029 9 1 0 -3.250619 -2.525223 -0.259277 10 8 0 -3.407716 -1.252425 1.302820 11 8 0 -2.051140 -0.846144 -0.464234 12 8 0 -4.400806 -1.102863 -2.187719 13 1 0 -5.052125 -0.542176 -2.643702 14 8 0 -5.735189 1.277847 -1.026892 15 1 0 -6.464934 0.984132 -0.455604 16 6 0 -3.205111 0.317523 3.090892 17 8 0 -3.662288 -0.381730 4.120057 18 8 0 -2.351240 1.174347 3.258667 19 6 0 -4.734147 -1.340412 3.964029 20 1 0 -5.537299 -0.926511 3.348711 21 1 0 -4.350691 -2.261106 3.521774 22 1 0 -5.097522 -1.524502 4.974093 23 6 0 -0.378482 -0.184590 -1.980090 24 6 0 0.907324 -0.988354 -0.071810 25 6 0 0.932329 -2.279971 -0.898289 26 6 0 -0.510401 -2.601116 -1.378018 27 6 0 -1.353167 -1.319923 -1.629960 28 1 0 0.248109 -0.514801 -2.816437 29 1 0 1.263238 -3.086445 -0.231288 30 1 0 -0.398362 -3.108940 -2.345190 31 1 0 -2.061131 -1.474054 -2.446474 32 1 0 0.219915 -1.156727 0.767595 33 8 0 0.441436 0.129315 -0.848889 34 8 0 2.101812 -0.605603 0.551356 35 8 0 1.770898 -2.182345 -2.035735 36 1 0 2.672745 -2.431255 -1.745188 37 8 0 -1.210915 -3.407578 -0.442951 38 1 0 -0.853852 -4.308256 -0.488981 39 6 0 -1.127043 1.049936 -2.474011 40 8 0 -1.137039 2.093330 -1.610698 41 8 0 -1.665339 1.067492 -3.554094 42 6 0 -1.766020 3.295323 -2.127283 43 1 0 -1.305337 3.580595 -3.074221 44 1 0 -2.834518 3.128922 -2.280808 45 1 0 -1.595788 4.061861 -1.371185 46 6 0 3.712371 1.191565 0.310860 47 6 0 5.116970 0.177641 1.949026 48 6 0 4.796152 -1.222871 1.410163 49 6 0 4.388171 -1.146445 -0.065698 50 6 0 3.214019 -0.175592 -0.238424 51 1 0 4.592646 1.486993 -0.270879 52 1 0 3.957155 -1.632011 1.978124 53 1 0 5.235465 -0.758349 -0.651445 54 1 0 2.928142 -0.090042 -1.289824 55 1 0 5.202959 0.169073 3.039523 56 8 0 4.063661 1.089720 1.683817 57 8 0 6.335454 0.560752 1.342015 58 1 0 6.709378 1.310929 1.831558 59 8 0 5.877791 -2.124895 1.570049 60 1 0 6.686164 -1.632309 1.338905 61 8 0 4.037318 -2.440943 -0.537931 62 1 0 4.706863 -3.054429 -0.183440 63 6 0 2.621482 2.255925 0.204877 64 8 0 2.508142 2.955690 -0.935278 65 8 0 1.818049 2.454949 1.091781 66 6 0 3.481746 2.904437 -1.995581 67 1 0 4.459204 3.251989 -1.648995 68 1 0 3.561832 1.900830 -2.422452 69 1 0 3.106671 3.588596 -2.756427 70 19 0 -0.665799 1.686725 1.183069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1360745 0.0590531 0.0574177 Leave Link 202 at Thu Oct 23 04:17:53 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5998.7298661862 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= 70 NActive= 70 NUniq= 70 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 04:17:53 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= 668 RedAO= T EigKep= 1.01D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 650 650 651 651 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 04:17:54 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:17:54 2014, MaxMem= 1048576000 cpu: 0.8 (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_input0565-185355/Gau-70301.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 04:17:56 2014, MaxMem= 1048576000 cpu: 10.1 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 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= -2772.00633094964 DIIS: error= 3.93D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00633094964 IErMin= 1 ErrMin= 3.93D-08 ErrMax= 3.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-12 BMatP= 4.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=8.47D-09 MaxDP=7.27D-07 OVMax= 1.75D-06 SCF Done: E(RB3LYP) = -2772.00633095 A.U. after 1 cycles NFock= 1 Conv=0.85D-08 -V/T= 2.0072 KE= 2.752231361811D+03 PE=-1.847819919063D+04 EE= 6.955231631680D+03 Leave Link 502 at Thu Oct 23 04:18:18 2014, MaxMem= 1048576000 cpu: 176.6 (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: 1 668 NBasis= 668 NAE= 159 NBE= 159 NFC= 0 NFV= 0 NROrb= 668 NOA= 159 NOB= 159 NVA= 509 NVB= 509 Leave Link 801 at Thu Oct 23 04:18:18 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1101.exe) Using compressed storage, NAtomX= 70. Will process 71 centers per pass. Leave Link 1101 at Thu Oct 23 04:18:20 2014, MaxMem= 1048576000 cpu: 13.4 (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 04:18:20 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 70. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1048575336. G2DrvN: will do 71 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 04:30:05 2014, MaxMem= 1048576000 cpu: 5626.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111 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= 1048574628 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= 880000000 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 213 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 8.09D-14 1.00D-09 XBig12= 1.92D+02 3.22D+00. AX will form 72 AO Fock derivatives at one time. 210 vectors produced by pass 1 Test12= 8.09D-14 1.00D-09 XBig12= 5.49D+01 1.52D+00. 210 vectors produced by pass 2 Test12= 8.09D-14 1.00D-09 XBig12= 4.13D-01 6.41D-02. 210 vectors produced by pass 3 Test12= 8.09D-14 1.00D-09 XBig12= 1.85D-03 2.88D-03. 210 vectors produced by pass 4 Test12= 8.09D-14 1.00D-09 XBig12= 3.21D-06 1.06D-04. 182 vectors produced by pass 5 Test12= 8.09D-14 1.00D-09 XBig12= 3.12D-09 3.57D-06. 13 vectors produced by pass 6 Test12= 8.09D-14 1.00D-09 XBig12= 2.56D-12 9.27D-08. 3 vectors produced by pass 7 Test12= 8.09D-14 1.00D-09 XBig12= 2.58D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1251 with 213 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.72 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 05:26:41 2014, MaxMem= 1048576000 cpu: 27099.4 (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 -- -129.84992 -19.31025 -19.30594 -19.30462 -19.30225 Alpha occ. eigenvalues -- -19.27835 -19.27628 -19.27224 -19.26869 -19.26610 Alpha occ. eigenvalues -- -19.26464 -19.25993 -19.25675 -19.25464 -19.25103 Alpha occ. eigenvalues -- -19.24834 -19.24780 -19.24510 -19.23995 -13.28572 Alpha occ. eigenvalues -- -10.62771 -10.62731 -10.62692 -10.43959 -10.43267 Alpha occ. eigenvalues -- -10.42526 -10.40089 -10.39699 -10.39056 -10.37554 Alpha occ. eigenvalues -- -10.36455 -10.36365 -10.36037 -10.35664 -10.35260 Alpha occ. eigenvalues -- -10.35038 -10.34792 -10.34563 -10.34438 -10.34333 Alpha occ. eigenvalues -- -10.34244 -10.33996 -10.33548 -10.30503 -1.45403 Alpha occ. eigenvalues -- -1.22016 -1.21485 -1.21306 -1.20285 -1.18958 Alpha occ. eigenvalues -- -1.17919 -1.14883 -1.14313 -1.13877 -1.13268 Alpha occ. eigenvalues -- -1.13252 -1.12888 -1.12583 -1.12449 -1.11764 Alpha occ. eigenvalues -- -1.11645 -1.11177 -1.10749 -0.91593 -0.91156 Alpha occ. eigenvalues -- -0.90574 -0.87230 -0.87046 -0.86882 -0.83912 Alpha occ. eigenvalues -- -0.83442 -0.82909 -0.82316 -0.81963 -0.81750 Alpha occ. eigenvalues -- -0.78333 -0.77797 -0.77096 -0.76690 -0.75574 Alpha occ. eigenvalues -- -0.74063 -0.71220 -0.69924 -0.68615 -0.68167 Alpha occ. eigenvalues -- -0.67744 -0.66169 -0.65832 -0.65228 -0.64647 Alpha occ. eigenvalues -- -0.64505 -0.63435 -0.63251 -0.63032 -0.62311 Alpha occ. eigenvalues -- -0.61206 -0.60857 -0.60621 -0.60113 -0.59577 Alpha occ. eigenvalues -- -0.59051 -0.58857 -0.58612 -0.58513 -0.58214 Alpha occ. eigenvalues -- -0.57636 -0.57467 -0.57019 -0.56480 -0.56310 Alpha occ. eigenvalues -- -0.55599 -0.55206 -0.54680 -0.54319 -0.53746 Alpha occ. eigenvalues -- -0.53515 -0.52928 -0.52532 -0.52377 -0.51528 Alpha occ. eigenvalues -- -0.51362 -0.50984 -0.50593 -0.50189 -0.49948 Alpha occ. eigenvalues -- -0.49165 -0.48480 -0.48133 -0.47325 -0.47105 Alpha occ. eigenvalues -- -0.46761 -0.46162 -0.45850 -0.45624 -0.45331 Alpha occ. eigenvalues -- -0.45164 -0.44368 -0.43733 -0.43123 -0.42706 Alpha occ. eigenvalues -- -0.42211 -0.42042 -0.41615 -0.41063 -0.40907 Alpha occ. eigenvalues -- -0.40763 -0.40528 -0.39950 -0.39583 -0.39336 Alpha occ. eigenvalues -- -0.38945 -0.38760 -0.38148 -0.37741 -0.36776 Alpha occ. eigenvalues -- -0.36580 -0.35947 -0.34754 -0.34571 Alpha virt. eigenvalues -- -0.13708 -0.11270 -0.10107 -0.09562 -0.09003 Alpha virt. eigenvalues -- -0.07601 -0.07086 -0.06441 -0.03776 -0.03540 Alpha virt. eigenvalues -- -0.03062 -0.02123 -0.01945 -0.01479 -0.01171 Alpha virt. eigenvalues -- -0.00520 0.00055 0.00271 0.00802 0.00911 Alpha virt. eigenvalues -- 0.01428 0.02007 0.02335 0.02410 0.02835 Alpha virt. eigenvalues -- 0.03434 0.03572 0.03866 0.04367 0.04849 Alpha virt. eigenvalues -- 0.04923 0.05174 0.05276 0.05650 0.06217 Alpha virt. eigenvalues -- 0.06473 0.06791 0.07056 0.07287 0.07432 Alpha virt. eigenvalues -- 0.07968 0.08093 0.08424 0.08677 0.09179 Alpha virt. eigenvalues -- 0.09410 0.09584 0.09965 0.10277 0.10691 Alpha virt. eigenvalues -- 0.11065 0.11190 0.11418 0.11514 0.11914 Alpha virt. eigenvalues -- 0.12434 0.13260 0.13346 0.13549 0.13923 Alpha virt. eigenvalues -- 0.14021 0.15292 0.15818 0.16100 0.16821 Alpha virt. eigenvalues -- 0.17415 0.17887 0.18459 0.19046 0.19195 Alpha virt. eigenvalues -- 0.19486 0.20806 0.21024 0.21346 0.22016 Alpha virt. eigenvalues -- 0.22521 0.23173 0.23917 0.24582 0.25045 Alpha virt. eigenvalues -- 0.25884 0.26964 0.29451 0.30042 0.31008 Alpha virt. eigenvalues -- 0.31323 0.32434 0.33170 0.37072 0.39108 Alpha virt. eigenvalues -- 0.39691 0.40655 0.40927 0.41831 0.42237 Alpha virt. eigenvalues -- 0.42741 0.43162 0.43409 0.43546 0.44524 Alpha virt. eigenvalues -- 0.44862 0.45278 0.45918 0.46360 0.46432 Alpha virt. eigenvalues -- 0.46628 0.47310 0.47938 0.48322 0.48377 Alpha virt. eigenvalues -- 0.49088 0.49541 0.49701 0.50219 0.50634 Alpha virt. eigenvalues -- 0.50907 0.51936 0.52252 0.52546 0.52750 Alpha virt. eigenvalues -- 0.53899 0.54180 0.54597 0.55095 0.55410 Alpha virt. eigenvalues -- 0.55958 0.56547 0.57533 0.58069 0.58487 Alpha virt. eigenvalues -- 0.59459 0.59648 0.60500 0.60876 0.61678 Alpha virt. eigenvalues -- 0.61810 0.61930 0.63367 0.63969 0.64508 Alpha virt. eigenvalues -- 0.65700 0.65880 0.66829 0.67257 0.68119 Alpha virt. eigenvalues -- 0.68985 0.69597 0.70081 0.70462 0.71122 Alpha virt. eigenvalues -- 0.71922 0.72161 0.72580 0.72907 0.73724 Alpha virt. eigenvalues -- 0.73961 0.74550 0.74885 0.75083 0.75382 Alpha virt. eigenvalues -- 0.75628 0.75765 0.75983 0.76730 0.77024 Alpha virt. eigenvalues -- 0.77286 0.77769 0.78040 0.78631 0.79107 Alpha virt. eigenvalues -- 0.79679 0.80076 0.80410 0.81236 0.81427 Alpha virt. eigenvalues -- 0.82060 0.82617 0.82923 0.83742 0.83943 Alpha virt. eigenvalues -- 0.84047 0.85560 0.85942 0.86374 0.86532 Alpha virt. eigenvalues -- 0.87353 0.88155 0.88500 0.89004 0.89575 Alpha virt. eigenvalues -- 0.90249 0.90568 0.91395 0.91613 0.92567 Alpha virt. eigenvalues -- 0.93287 0.93774 0.94128 0.94469 0.94918 Alpha virt. eigenvalues -- 0.95652 0.95875 0.96049 0.96413 0.96930 Alpha virt. eigenvalues -- 0.97725 0.98841 0.98961 0.99845 1.00191 Alpha virt. eigenvalues -- 1.01169 1.01529 1.02407 1.02704 1.02917 Alpha virt. eigenvalues -- 1.03109 1.04017 1.05153 1.05561 1.06089 Alpha virt. eigenvalues -- 1.07071 1.07667 1.08882 1.09096 1.09659 Alpha virt. eigenvalues -- 1.10031 1.10652 1.12138 1.12261 1.13703 Alpha virt. eigenvalues -- 1.15215 1.15619 1.16416 1.16906 1.18023 Alpha virt. eigenvalues -- 1.18589 1.19295 1.20102 1.21751 1.22028 Alpha virt. eigenvalues -- 1.22420 1.23936 1.24382 1.25455 1.26114 Alpha virt. eigenvalues -- 1.26635 1.27685 1.28272 1.28433 1.29188 Alpha virt. eigenvalues -- 1.29601 1.29749 1.30543 1.32175 1.32636 Alpha virt. eigenvalues -- 1.33051 1.34256 1.35209 1.35402 1.36630 Alpha virt. eigenvalues -- 1.36816 1.37773 1.38917 1.40256 1.41082 Alpha virt. eigenvalues -- 1.41282 1.42151 1.42349 1.42859 1.45317 Alpha virt. eigenvalues -- 1.46052 1.46726 1.47275 1.48221 1.49148 Alpha virt. eigenvalues -- 1.50610 1.50722 1.51527 1.52803 1.53499 Alpha virt. eigenvalues -- 1.54199 1.55164 1.55690 1.56113 1.56497 Alpha virt. eigenvalues -- 1.57107 1.58029 1.58359 1.59082 1.59925 Alpha virt. eigenvalues -- 1.60849 1.61564 1.61778 1.63378 1.63688 Alpha virt. eigenvalues -- 1.64402 1.64852 1.65694 1.65800 1.66838 Alpha virt. eigenvalues -- 1.67504 1.68076 1.68290 1.68896 1.69517 Alpha virt. eigenvalues -- 1.69708 1.70215 1.70968 1.71628 1.72226 Alpha virt. eigenvalues -- 1.72386 1.72957 1.73996 1.74398 1.74474 Alpha virt. eigenvalues -- 1.75383 1.75595 1.76088 1.76501 1.77089 Alpha virt. eigenvalues -- 1.77821 1.78341 1.78614 1.79536 1.80748 Alpha virt. eigenvalues -- 1.81633 1.81981 1.82503 1.82615 1.83531 Alpha virt. eigenvalues -- 1.84078 1.84861 1.85517 1.85849 1.86657 Alpha virt. eigenvalues -- 1.88117 1.88503 1.88836 1.89267 1.89749 Alpha virt. eigenvalues -- 1.90694 1.91361 1.91805 1.92180 1.92436 Alpha virt. eigenvalues -- 1.93724 1.94598 1.94743 1.95279 1.96241 Alpha virt. eigenvalues -- 1.96772 1.97548 1.97937 1.98369 1.99326 Alpha virt. eigenvalues -- 1.99622 2.00232 2.00542 2.01032 2.02027 Alpha virt. eigenvalues -- 2.02585 2.03265 2.03557 2.04637 2.04883 Alpha virt. eigenvalues -- 2.05428 2.06497 2.07170 2.07618 2.08067 Alpha virt. eigenvalues -- 2.08751 2.09938 2.10147 2.10623 2.11687 Alpha virt. eigenvalues -- 2.12175 2.12295 2.13970 2.14617 2.15231 Alpha virt. eigenvalues -- 2.15851 2.16652 2.17764 2.18054 2.19456 Alpha virt. eigenvalues -- 2.19812 2.19997 2.20427 2.21229 2.23030 Alpha virt. eigenvalues -- 2.23139 2.25803 2.26461 2.27071 2.28541 Alpha virt. eigenvalues -- 2.29391 2.29850 2.31932 2.34297 2.35275 Alpha virt. eigenvalues -- 2.35439 2.36715 2.37611 2.37954 2.38906 Alpha virt. eigenvalues -- 2.39878 2.39938 2.40566 2.40736 2.41891 Alpha virt. eigenvalues -- 2.42971 2.44532 2.45049 2.46076 2.46429 Alpha virt. eigenvalues -- 2.47028 2.47457 2.48303 2.49513 2.51179 Alpha virt. eigenvalues -- 2.52080 2.52552 2.53124 2.55112 2.55412 Alpha virt. eigenvalues -- 2.56239 2.56943 2.58341 2.58647 2.59909 Alpha virt. eigenvalues -- 2.60659 2.60908 2.63125 2.63964 2.64280 Alpha virt. eigenvalues -- 2.65712 2.66541 2.68684 2.70211 2.71682 Alpha virt. eigenvalues -- 2.72417 2.73065 2.74166 2.75034 2.78719 Alpha virt. eigenvalues -- 2.79326 2.79971 2.80434 2.80759 2.83017 Alpha virt. eigenvalues -- 2.84336 2.85468 2.86807 2.88696 2.89936 Alpha virt. eigenvalues -- 2.91497 2.92256 2.93581 2.93964 2.94555 Alpha virt. eigenvalues -- 2.95707 2.97367 2.99557 3.00024 3.02418 Alpha virt. eigenvalues -- 3.03695 3.05423 3.08590 3.08984 3.15168 Alpha virt. eigenvalues -- 3.68032 3.69698 3.74354 3.76431 3.84642 Alpha virt. eigenvalues -- 3.85130 3.87354 3.87744 3.90264 3.94119 Alpha virt. eigenvalues -- 3.95915 3.96445 4.01821 4.04017 4.05455 Alpha virt. eigenvalues -- 4.11663 4.15234 4.16069 4.17977 4.19341 Alpha virt. eigenvalues -- 4.20635 4.21962 4.23409 4.25450 4.28350 Alpha virt. eigenvalues -- 4.30707 4.34469 4.38128 4.42032 4.45767 Alpha virt. eigenvalues -- 4.47212 4.52036 4.53779 4.57856 4.59315 Alpha virt. eigenvalues -- 4.60548 4.64913 4.75266 4.89315 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.265833 2 C 0.322779 3 C 0.114496 4 C 0.074770 5 C -0.244509 6 H 0.136504 7 H 0.176635 8 H 0.186126 9 H 0.205678 10 O -0.506184 11 O -0.535998 12 O -0.630420 13 H 0.422532 14 O -0.619807 15 H 0.401774 16 C 0.610100 17 O -0.404989 18 O -0.477748 19 C -0.240885 20 H 0.174156 21 H 0.200534 22 H 0.207964 23 C 0.046627 24 C 0.356955 25 C 0.045350 26 C 0.123130 27 C 0.056298 28 H 0.218680 29 H 0.156756 30 H 0.174001 31 H 0.222817 32 H 0.162403 33 O -0.555820 34 O -0.491019 35 O -0.662489 36 H 0.450040 37 O -0.626851 38 H 0.416660 39 C 0.642058 40 O -0.478767 41 O -0.453692 42 C -0.248463 43 H 0.204478 44 H 0.200465 45 H 0.181682 46 C 0.033904 47 C 0.285228 48 C 0.089123 49 C 0.132958 50 C 0.058105 51 H 0.166533 52 H 0.187137 53 H 0.148119 54 H 0.183479 55 H 0.174099 56 O -0.472436 57 O -0.629360 58 H 0.423285 59 O -0.636815 60 H 0.415967 61 O -0.671198 62 H 0.431277 63 C 0.674689 64 O -0.438958 65 O -0.485368 66 C -0.250248 67 H 0.189133 68 H 0.176138 69 H 0.207595 70 K 0.626974 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265833 2 C 0.528457 3 C 0.250999 4 C 0.251405 5 C -0.058382 10 O -0.506184 11 O -0.535998 12 O -0.207887 14 O -0.218033 16 C 0.610100 17 O -0.404989 18 O -0.477748 19 C 0.341768 23 C 0.265307 24 C 0.519358 25 C 0.202106 26 C 0.297131 27 C 0.279115 33 O -0.555820 34 O -0.491019 35 O -0.212449 37 O -0.210191 39 C 0.642058 40 O -0.478767 41 O -0.453692 42 C 0.338162 46 C 0.200437 47 C 0.459327 48 C 0.276261 49 C 0.281077 50 C 0.241584 56 O -0.472436 57 O -0.206076 59 O -0.220848 61 O -0.239921 63 C 0.674689 64 O -0.438958 65 O -0.485368 66 C 0.322618 70 K 0.626974 APT charges: 1 1 C 0.349731 2 C 0.892519 3 C 0.317442 4 C 0.494633 5 C -0.240832 6 H -0.082848 7 H -0.051834 8 H 0.057608 9 H 0.023697 10 O -0.739898 11 O -0.860215 12 O -0.577115 13 H 0.288952 14 O -0.591422 15 H 0.262558 16 C 1.275566 17 O -0.842633 18 O -0.838139 19 C 0.449960 20 H -0.003857 21 H 0.013593 22 H 0.024848 23 C 0.345177 24 C 0.950348 25 C 0.288369 26 C 0.429296 27 C 0.440895 28 H 0.016301 29 H -0.032092 30 H -0.049735 31 H 0.025386 32 H -0.066119 33 O -0.793302 34 O -0.842146 35 O -0.695323 36 H 0.415560 37 O -0.593066 38 H 0.256854 39 C 0.988889 40 O -0.815996 41 O -0.640071 42 C 0.456334 43 H 0.010008 44 H -0.001247 45 H 0.007169 46 C 0.288046 47 C 0.892961 48 C 0.370020 49 C 0.380143 50 C 0.428557 51 H -0.017251 52 H 0.002607 53 H -0.060823 54 H 0.002391 55 H -0.054789 56 O -0.748079 57 O -0.664227 58 H 0.283510 59 O -0.629572 60 H 0.299954 61 O -0.684176 62 H 0.303741 63 C 1.138760 64 O -0.777021 65 O -0.817472 66 C 0.449409 67 H -0.009958 68 H -0.020562 69 H 0.026994 70 K 0.893034 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.349731 2 C 0.916216 3 C 0.234594 4 C 0.442799 5 C -0.183224 10 O -0.739898 11 O -0.860215 12 O -0.288163 14 O -0.328865 16 C 1.275566 17 O -0.842633 18 O -0.838139 19 C 0.484545 23 C 0.361478 24 C 0.884229 25 C 0.256277 26 C 0.379561 27 C 0.466281 33 O -0.793302 34 O -0.842146 35 O -0.279763 37 O -0.336212 39 C 0.988889 40 O -0.815996 41 O -0.640071 42 C 0.472264 46 C 0.270796 47 C 0.838172 48 C 0.372628 49 C 0.319320 50 C 0.430948 56 O -0.748079 57 O -0.380717 59 O -0.329619 61 O -0.380435 63 C 1.138760 64 O -0.777021 65 O -0.817472 66 C 0.445883 70 K 0.893034 Electronic spatial extent (au): = 20614.4701 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3896 Y= 0.7930 Z= 0.7718 Tot= 1.1732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8436 YY= -195.6793 ZZ= -226.6576 XY= 14.1798 XZ= -16.6826 YZ= -9.3257 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 62.8832 YY= -15.9524 ZZ= -46.9308 XY= 14.1798 XZ= -16.6826 YZ= -9.3257 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 85.9340 YYY= -45.9115 ZZZ= 3.2979 XYY= 24.5496 XXY= 31.2035 XXZ= 120.0276 XZZ= 6.7982 YZZ= -10.8760 YYZ= -53.0471 XYZ= 22.4266 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11728.7674 YYYY= -3643.7856 ZZZZ= -4772.4354 XXXY= 565.3226 XXXZ= -107.5611 YYYX= -19.7227 YYYZ= 76.4294 ZZZX= -187.9782 ZZZY= -36.7716 XXYY= -3119.5143 XXZZ= -2883.1891 YYZZ= -1396.2636 XXYZ= 32.1042 YYXZ= -140.1019 ZZXY= 266.6995 N-N= 5.998729866186D+03 E-N=-1.847819921122D+04 KE= 2.752231361811D+03 Exact polarizability: 300.840 -5.062 261.648 7.542 -12.023 261.675 Approx polarizability: 383.411 -4.982 384.492 5.537 -15.165 405.319 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 05:26:42 2014, MaxMem= 1048576000 cpu: 6.0 (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 05:26:42 2014, MaxMem= 1048576000 cpu: 5.3 (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 05:26:42 2014, MaxMem= 1048576000 cpu: 0.1 (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 05:37:38 2014, MaxMem= 1048576000 cpu: 5230.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.53269737D-01 3.12008654D-01 3.03646218D-01 Polarizability= 3.00840133D+02-5.06153627D+00 2.61648209D+02 7.54248067D+00-1.20229384D+01 2.61675134D+02 Full mass-weighted force constant matrix: Low frequencies --- -0.0019 -0.0016 -0.0007 4.1060 5.9874 8.7284 Low frequencies --- 13.5412 20.9414 29.7651 Diagonal vibrational polarizability: 336.7472020 205.9477895 182.0684395 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 -- 13.4727 20.9250 29.7489 Red. masses -- 7.2944 6.9160 6.8291 Frc consts -- 0.0008 0.0018 0.0036 IR Inten -- 0.1579 1.7762 0.6424 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.04 -0.03 0.00 0.01 0.02 0.03 0.01 2 6 -0.01 0.02 -0.03 -0.04 0.05 -0.03 0.00 0.02 0.01 3 6 -0.01 0.07 0.02 0.01 0.11 -0.04 -0.01 0.02 0.02 4 6 0.03 0.06 0.08 0.06 0.11 0.01 -0.01 0.02 0.01 5 6 0.06 0.00 0.09 0.02 0.04 0.03 0.01 0.02 0.01 6 1 -0.01 0.07 0.01 -0.02 0.13 -0.09 -0.01 0.02 0.03 7 1 0.03 0.07 0.09 0.09 0.10 0.06 -0.01 0.01 0.00 8 1 0.09 -0.01 0.13 0.04 0.03 0.07 0.01 0.02 0.01 9 1 -0.03 0.03 -0.08 -0.07 0.05 -0.07 -0.01 0.02 0.02 10 8 0.03 -0.03 -0.02 -0.06 0.00 -0.03 0.01 0.03 0.01 11 8 -0.01 0.02 -0.04 -0.01 0.01 0.01 -0.01 0.01 -0.01 12 8 -0.03 0.13 0.00 0.04 0.17 -0.05 -0.02 0.01 0.02 13 1 -0.04 0.15 0.04 0.07 0.20 -0.05 -0.03 0.00 0.02 14 8 0.03 0.11 0.13 0.09 0.17 0.00 -0.01 0.02 0.02 15 1 0.03 0.10 0.13 0.06 0.18 -0.04 0.00 0.02 0.03 16 6 0.12 -0.10 0.03 -0.04 -0.07 0.03 0.04 0.04 0.00 17 8 0.18 -0.16 0.02 -0.09 -0.09 0.00 0.10 0.01 0.01 18 8 0.12 -0.10 0.03 -0.01 -0.11 0.07 0.00 0.09 -0.02 19 6 0.18 -0.16 0.03 -0.12 -0.04 -0.06 0.14 -0.04 0.04 20 1 0.15 -0.13 0.09 -0.09 0.00 -0.07 0.11 -0.08 0.06 21 1 0.17 -0.13 -0.04 -0.14 -0.04 -0.07 0.17 -0.02 0.03 22 1 0.23 -0.21 0.04 -0.16 -0.05 -0.07 0.18 -0.05 0.05 23 6 0.00 -0.01 -0.05 0.04 -0.04 0.03 0.01 -0.05 -0.02 24 6 -0.04 0.02 -0.02 0.01 -0.03 0.05 0.00 0.00 0.00 25 6 -0.03 0.01 0.01 -0.01 -0.05 0.07 -0.01 -0.01 0.02 26 6 -0.02 0.00 -0.03 -0.02 -0.03 0.07 -0.01 -0.03 0.05 27 6 -0.01 0.00 -0.04 0.01 -0.02 0.03 0.00 -0.03 0.01 28 1 0.00 -0.02 -0.04 0.05 -0.07 0.06 0.02 -0.08 0.00 29 1 -0.05 0.02 0.03 -0.03 -0.04 0.08 0.01 0.00 0.02 30 1 0.01 0.01 -0.03 -0.02 -0.06 0.09 -0.03 -0.07 0.07 31 1 -0.01 0.00 -0.04 0.02 -0.02 0.02 0.00 -0.05 0.01 32 1 -0.06 0.04 -0.03 0.02 -0.02 0.07 0.00 0.01 0.01 33 8 -0.02 0.01 -0.05 0.01 -0.04 0.05 -0.01 -0.02 -0.01 34 8 -0.05 0.03 0.01 0.03 -0.04 0.03 0.00 -0.01 0.00 35 8 0.01 -0.02 0.03 -0.01 -0.08 0.07 -0.03 -0.02 0.00 36 1 -0.01 -0.03 0.06 -0.01 -0.06 0.08 -0.02 0.01 -0.02 37 8 -0.04 0.00 -0.05 -0.04 0.02 0.09 0.00 0.02 0.09 38 1 -0.03 0.00 -0.04 -0.06 0.01 0.12 -0.01 0.02 0.13 39 6 0.01 -0.01 -0.08 0.09 -0.03 -0.01 0.03 -0.06 -0.08 40 8 -0.05 -0.02 -0.07 0.02 -0.04 0.01 0.01 -0.03 -0.13 41 8 0.07 -0.01 -0.11 0.17 -0.01 -0.05 0.05 -0.11 -0.10 42 6 -0.05 -0.02 -0.09 0.07 -0.03 -0.03 0.02 -0.05 -0.20 43 1 0.00 -0.01 -0.06 0.14 -0.02 0.01 0.04 -0.09 -0.20 44 1 -0.03 -0.04 -0.16 0.08 -0.02 -0.11 0.02 -0.06 -0.22 45 1 -0.10 -0.03 -0.08 0.02 -0.04 0.00 0.00 -0.02 -0.23 46 6 -0.03 0.01 0.00 -0.03 0.01 -0.04 -0.01 0.00 0.07 47 6 -0.09 0.04 0.07 0.06 0.07 -0.07 0.02 -0.06 0.00 48 6 -0.09 0.03 0.09 0.08 0.05 -0.04 0.02 -0.04 -0.05 49 6 -0.04 -0.01 0.08 0.03 0.02 -0.02 0.00 0.02 -0.04 50 6 -0.03 0.00 0.02 0.00 -0.02 0.00 -0.01 0.02 0.01 51 1 -0.01 -0.02 0.02 -0.06 0.03 -0.07 -0.02 0.04 0.07 52 1 -0.11 0.05 0.08 0.11 0.04 0.00 0.03 -0.07 -0.06 53 1 -0.02 -0.03 0.09 0.00 0.03 -0.06 -0.01 0.05 -0.04 54 1 0.00 -0.03 0.01 -0.03 -0.04 0.00 -0.01 0.07 0.01 55 1 -0.12 0.06 0.07 0.10 0.09 -0.07 0.04 -0.11 0.00 56 8 -0.07 0.04 0.01 0.02 0.04 -0.05 0.01 -0.06 0.06 57 8 -0.06 0.01 0.09 0.03 0.10 -0.12 0.01 -0.03 0.00 58 1 -0.07 0.02 0.08 0.02 0.12 -0.15 0.02 -0.05 0.03 59 8 -0.10 0.02 0.15 0.11 0.09 -0.06 0.03 -0.04 -0.11 60 1 -0.09 0.00 0.16 0.09 0.11 -0.10 0.02 -0.03 -0.10 61 8 -0.04 -0.02 0.10 0.04 0.00 0.01 0.01 0.04 -0.09 62 1 -0.06 -0.02 0.14 0.07 0.02 0.00 0.02 0.03 -0.11 63 6 -0.01 0.02 -0.06 -0.07 -0.03 -0.01 -0.03 -0.01 0.14 64 8 0.03 -0.02 -0.09 -0.13 -0.05 -0.02 -0.04 0.07 0.20 65 8 -0.03 0.06 -0.09 -0.05 -0.05 0.01 -0.04 -0.10 0.15 66 6 0.05 -0.06 -0.06 -0.17 -0.03 -0.05 -0.04 0.17 0.19 67 1 0.05 -0.06 -0.05 -0.17 0.00 -0.09 -0.05 0.16 0.22 68 1 0.06 -0.08 -0.03 -0.15 -0.04 -0.04 -0.03 0.20 0.11 69 1 0.08 -0.08 -0.09 -0.22 -0.05 -0.05 -0.05 0.22 0.25 70 19 -0.01 0.03 -0.06 -0.05 -0.06 0.03 -0.10 0.05 -0.11 4 5 6 A A A Frequencies -- 37.4775 41.5740 44.4841 Red. masses -- 5.4708 5.9487 6.4636 Frc consts -- 0.0045 0.0061 0.0075 IR Inten -- 0.9387 2.5341 2.7661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 -0.02 0.01 0.01 0.08 0.03 0.04 2 6 -0.02 0.00 -0.03 0.02 0.01 0.01 0.08 0.01 0.05 3 6 -0.02 -0.02 -0.04 0.00 -0.02 0.01 0.05 -0.03 0.08 4 6 -0.05 -0.02 -0.05 -0.06 -0.03 0.01 0.03 -0.02 0.04 5 6 -0.03 0.00 -0.05 -0.07 -0.01 0.01 0.05 0.01 0.03 6 1 -0.02 -0.03 -0.04 0.01 -0.06 0.01 0.07 -0.02 0.12 7 1 -0.06 -0.01 -0.06 -0.08 0.01 0.02 0.02 -0.02 0.01 8 1 -0.03 0.00 -0.06 -0.10 -0.02 0.01 0.01 0.00 0.03 9 1 0.00 0.00 -0.02 0.04 0.01 0.02 0.09 0.00 0.07 10 8 -0.03 0.00 -0.03 0.02 0.02 0.01 0.13 0.04 0.05 11 8 -0.02 0.01 -0.01 0.00 0.03 -0.01 0.06 0.01 -0.01 12 8 -0.01 -0.03 -0.04 0.01 -0.01 0.01 -0.01 -0.06 0.08 13 1 -0.02 -0.05 -0.04 -0.06 -0.08 0.02 -0.03 -0.08 0.09 14 8 -0.06 -0.04 -0.04 -0.09 -0.08 0.01 0.02 -0.05 0.05 15 1 -0.05 -0.05 -0.03 -0.07 -0.09 0.03 0.03 -0.05 0.08 16 6 -0.01 0.04 -0.06 -0.02 0.03 0.00 0.04 0.05 0.05 17 8 0.14 -0.05 -0.05 -0.02 0.05 0.01 -0.03 0.11 0.05 18 8 -0.12 0.15 -0.07 -0.02 0.03 -0.01 0.07 0.03 0.05 19 6 0.24 -0.17 0.00 -0.01 0.04 0.02 -0.05 0.14 0.03 20 1 0.18 -0.28 0.01 -0.03 0.05 0.05 -0.03 0.16 0.02 21 1 0.33 -0.14 0.01 -0.02 0.05 0.00 -0.07 0.13 0.04 22 1 0.28 -0.18 0.01 0.01 0.03 0.03 -0.07 0.14 0.02 23 6 0.01 0.03 0.04 0.03 0.02 0.00 0.03 0.02 -0.04 24 6 -0.01 -0.01 0.04 0.01 0.01 0.00 0.00 -0.03 -0.05 25 6 -0.02 0.00 0.02 0.00 0.02 0.00 0.00 -0.01 -0.07 26 6 -0.01 0.02 0.00 0.00 0.03 -0.01 0.01 0.02 -0.13 27 6 0.00 0.03 0.00 0.01 0.03 0.00 0.01 0.03 -0.05 28 1 0.03 0.04 0.05 0.04 0.00 0.01 0.02 0.02 -0.05 29 1 -0.03 -0.01 0.02 -0.01 0.01 0.00 -0.03 -0.03 -0.08 30 1 0.00 0.03 -0.01 0.00 0.03 -0.01 0.03 0.10 -0.17 31 1 0.02 0.05 -0.02 0.01 0.03 -0.01 -0.02 0.07 -0.03 32 1 -0.01 -0.01 0.04 0.01 0.02 0.00 -0.02 -0.03 -0.07 33 8 -0.01 0.01 0.06 0.01 0.02 0.01 0.03 -0.01 -0.04 34 8 0.00 -0.02 0.04 0.01 0.00 0.00 -0.01 -0.05 -0.02 35 8 0.00 0.01 0.04 0.01 0.01 0.00 0.04 0.00 -0.05 36 1 -0.01 -0.02 0.04 0.00 0.00 0.01 0.03 0.01 -0.02 37 8 -0.03 0.01 -0.03 0.00 0.02 -0.02 -0.01 -0.06 -0.21 38 1 -0.03 0.01 -0.04 0.00 0.02 -0.02 0.00 -0.05 -0.27 39 6 0.03 0.04 0.05 0.07 0.03 -0.05 0.05 0.04 -0.04 40 8 0.05 0.04 0.05 -0.23 -0.07 0.08 0.07 0.04 -0.03 41 8 0.02 0.05 0.05 0.34 0.12 -0.18 0.06 0.06 -0.04 42 6 0.07 0.05 0.05 -0.25 -0.08 0.08 0.10 0.05 -0.03 43 1 0.07 0.04 0.05 -0.03 0.11 0.24 0.12 0.05 -0.02 44 1 0.07 0.07 0.06 -0.18 -0.20 -0.23 0.10 0.08 -0.04 45 1 0.09 0.05 0.05 -0.55 -0.16 0.23 0.12 0.04 -0.02 46 6 0.00 -0.02 0.00 0.03 -0.01 0.00 -0.05 -0.01 0.03 47 6 0.04 0.01 -0.02 0.03 -0.02 -0.01 -0.06 0.00 0.04 48 6 0.03 0.00 0.02 0.02 -0.02 0.00 -0.02 0.00 0.02 49 6 -0.01 -0.03 0.03 0.01 -0.02 0.00 0.01 0.01 0.01 50 6 -0.01 -0.03 0.03 0.02 -0.01 0.00 -0.01 -0.01 0.01 51 1 -0.03 -0.02 -0.03 0.02 -0.01 -0.01 -0.06 0.04 0.04 52 1 0.04 0.01 0.05 0.02 -0.01 0.00 -0.02 -0.02 0.00 53 1 -0.02 -0.04 0.00 0.01 -0.03 -0.01 0.01 0.03 0.03 54 1 -0.02 -0.05 0.03 0.02 -0.01 0.00 0.01 -0.01 0.00 55 1 0.08 0.03 -0.02 0.04 -0.02 -0.01 -0.07 -0.01 0.04 56 8 0.04 0.00 -0.01 0.04 -0.01 0.00 -0.07 -0.02 0.03 57 8 0.03 0.00 -0.07 0.03 -0.03 -0.02 -0.05 0.04 0.07 58 1 0.04 0.01 -0.09 0.04 -0.04 -0.03 -0.08 0.04 0.08 59 8 0.03 0.00 0.01 0.01 -0.03 -0.01 0.00 0.02 0.03 60 1 0.03 -0.01 -0.02 0.01 -0.04 -0.01 -0.01 0.04 0.05 61 8 -0.02 -0.04 0.06 0.00 -0.02 0.01 0.04 0.01 -0.01 62 1 -0.01 -0.03 0.05 -0.01 -0.02 0.01 0.04 0.01 -0.01 63 6 -0.02 -0.04 0.02 0.02 -0.02 0.01 -0.09 -0.04 0.04 64 8 -0.10 -0.09 -0.01 0.01 -0.02 0.00 -0.17 -0.10 0.01 65 8 0.03 0.00 0.06 0.03 -0.02 0.01 -0.05 -0.03 0.07 66 6 -0.17 -0.14 -0.07 0.01 -0.01 0.00 -0.22 -0.12 -0.03 67 1 -0.15 -0.11 -0.15 0.01 0.00 0.00 -0.21 -0.07 -0.10 68 1 -0.19 -0.16 -0.03 0.01 -0.01 0.00 -0.22 -0.13 0.01 69 1 -0.22 -0.18 -0.08 0.00 -0.01 0.00 -0.28 -0.16 -0.04 70 19 0.00 0.10 0.03 0.01 0.02 0.00 -0.04 -0.05 -0.04 7 8 9 A A A Frequencies -- 52.3613 52.7376 63.7406 Red. masses -- 6.2736 6.1334 5.6828 Frc consts -- 0.0101 0.0101 0.0136 IR Inten -- 0.7428 1.2927 1.3892 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.00 0.04 -0.02 -0.03 -0.03 -0.01 -0.01 2 6 0.01 0.00 0.04 0.00 -0.03 -0.03 -0.02 0.01 -0.02 3 6 0.05 0.04 0.00 0.02 0.01 -0.03 -0.02 0.01 -0.02 4 6 0.15 0.05 -0.05 0.08 0.01 -0.03 -0.05 0.01 0.01 5 6 0.10 0.07 -0.04 0.08 0.00 -0.03 -0.04 0.00 0.01 6 1 0.01 0.11 0.01 0.00 0.04 -0.04 -0.02 -0.01 -0.04 7 1 0.22 -0.03 -0.02 0.11 -0.03 -0.02 -0.07 0.03 0.00 8 1 0.14 0.09 -0.07 0.12 0.00 -0.03 -0.03 -0.01 0.01 9 1 -0.03 0.00 0.07 -0.02 -0.03 -0.03 -0.02 0.01 -0.03 10 8 0.00 0.04 0.03 -0.02 -0.04 -0.03 -0.04 -0.01 -0.02 11 8 0.04 -0.05 0.05 0.01 -0.04 0.00 -0.02 0.02 0.00 12 8 0.04 -0.01 0.01 0.02 0.01 -0.03 0.01 0.04 -0.03 13 1 0.10 0.05 -0.01 0.06 0.05 -0.04 0.00 0.02 -0.02 14 8 0.22 0.14 -0.13 0.12 0.07 -0.05 -0.07 -0.02 0.03 15 1 0.17 0.22 -0.16 0.09 0.10 -0.07 -0.06 -0.04 0.03 16 6 -0.02 0.10 0.01 0.06 -0.04 -0.03 0.01 -0.02 -0.02 17 8 0.05 0.03 -0.01 0.01 0.00 -0.02 0.02 -0.01 -0.01 18 8 -0.12 0.19 0.03 0.13 -0.11 -0.04 0.03 -0.03 -0.03 19 6 0.14 -0.07 -0.01 -0.07 0.09 -0.02 -0.01 0.01 0.01 20 1 0.16 -0.20 -0.11 -0.04 0.16 -0.02 -0.03 0.05 0.06 21 1 0.26 -0.08 0.10 -0.15 0.06 -0.03 -0.04 0.02 -0.04 22 1 0.08 -0.02 -0.02 -0.08 0.12 -0.02 0.04 -0.01 0.02 23 6 -0.02 -0.03 -0.01 -0.02 0.00 -0.01 0.01 -0.01 0.02 24 6 0.00 -0.03 -0.03 -0.01 0.03 0.00 0.03 -0.01 0.00 25 6 0.01 -0.03 -0.03 0.03 0.04 0.00 0.03 0.00 -0.01 26 6 0.00 -0.03 -0.02 0.04 -0.01 0.00 0.01 -0.01 0.07 27 6 -0.01 -0.04 0.01 0.01 -0.03 -0.01 0.01 -0.01 0.03 28 1 -0.04 -0.01 -0.02 -0.02 0.03 -0.01 0.01 -0.02 0.03 29 1 0.01 -0.03 -0.04 0.06 0.04 -0.01 0.07 0.00 -0.03 30 1 0.00 -0.02 -0.03 0.04 -0.02 0.01 -0.05 -0.08 0.11 31 1 -0.03 -0.03 0.04 0.02 -0.04 -0.01 0.03 -0.02 0.01 32 1 0.00 -0.04 -0.03 -0.02 0.02 -0.01 0.06 -0.02 0.02 33 8 0.00 -0.03 -0.02 -0.02 0.03 -0.01 0.01 -0.01 0.02 34 8 0.00 -0.03 -0.03 -0.02 0.06 0.02 0.05 -0.01 -0.02 35 8 0.00 -0.02 -0.04 0.02 0.07 -0.01 -0.03 0.03 -0.04 36 1 0.01 0.00 -0.04 0.01 0.05 -0.02 -0.01 0.06 -0.09 37 8 0.01 -0.05 -0.03 0.05 0.00 0.02 0.04 0.07 0.18 38 1 0.00 -0.05 -0.06 0.07 0.00 0.03 0.03 0.06 0.22 39 6 -0.05 -0.03 0.02 -0.08 -0.03 0.00 0.02 -0.01 0.01 40 8 -0.11 -0.07 0.07 -0.11 -0.02 -0.01 0.01 -0.01 0.01 41 8 -0.03 -0.01 0.01 -0.12 -0.07 0.02 0.04 -0.01 0.00 42 6 -0.16 -0.07 0.11 -0.21 -0.06 0.00 0.03 -0.01 0.00 43 1 -0.17 -0.01 0.13 -0.28 -0.06 -0.04 0.05 -0.01 0.01 44 1 -0.15 -0.11 0.10 -0.20 -0.13 0.06 0.03 0.00 -0.03 45 1 -0.20 -0.10 0.15 -0.21 -0.04 -0.03 0.01 -0.01 0.01 46 6 -0.04 0.00 0.01 0.02 0.02 0.03 0.00 0.01 0.04 47 6 -0.07 -0.01 0.03 0.05 -0.02 0.00 -0.11 -0.07 0.08 48 6 -0.02 0.00 -0.02 -0.02 -0.01 0.02 -0.01 -0.04 -0.07 49 6 0.01 0.02 -0.03 -0.02 0.00 0.02 0.05 0.06 -0.08 50 6 -0.01 0.00 -0.02 0.00 0.03 0.03 0.02 0.03 -0.03 51 1 -0.02 0.02 0.04 0.00 0.03 0.00 0.03 0.04 0.11 52 1 -0.03 -0.04 -0.05 -0.03 0.03 0.03 -0.02 -0.14 -0.14 53 1 0.01 0.05 0.00 -0.02 -0.01 0.02 0.06 0.14 -0.01 54 1 -0.01 0.01 -0.02 0.00 0.04 0.03 0.01 0.06 -0.02 55 1 -0.11 -0.04 0.03 0.07 -0.01 0.00 -0.21 -0.16 0.09 56 8 -0.08 -0.02 0.01 0.07 0.01 0.02 -0.10 -0.07 0.06 57 8 -0.06 0.03 0.08 0.05 -0.07 -0.03 -0.06 0.02 0.23 58 1 -0.09 0.03 0.11 0.08 -0.08 -0.05 -0.14 -0.01 0.32 59 8 0.00 0.02 -0.02 -0.05 -0.06 0.01 0.03 0.00 -0.09 60 1 -0.01 0.05 0.02 -0.03 -0.09 0.00 0.01 0.07 0.01 61 8 0.04 0.03 -0.07 -0.04 0.01 0.02 0.11 0.09 -0.20 62 1 0.04 0.03 -0.07 -0.06 0.00 0.03 0.11 0.08 -0.23 63 6 -0.03 0.00 -0.01 0.01 0.01 0.09 0.00 0.01 -0.01 64 8 -0.01 0.00 -0.02 -0.10 -0.04 0.07 -0.02 -0.09 -0.07 65 8 -0.05 0.00 -0.03 0.09 0.05 0.16 0.02 0.09 -0.01 66 6 0.01 0.01 0.01 -0.21 -0.09 -0.03 -0.03 -0.18 -0.08 67 1 0.00 0.02 0.03 -0.18 -0.08 -0.15 -0.03 -0.15 -0.13 68 1 0.03 0.01 0.01 -0.26 -0.11 0.01 -0.04 -0.22 0.01 69 1 0.03 0.01 0.00 -0.29 -0.13 -0.02 -0.05 -0.25 -0.13 70 19 0.00 -0.09 0.04 0.06 0.10 -0.02 0.03 0.04 0.00 10 11 12 A A A Frequencies -- 69.7975 73.9072 80.4581 Red. masses -- 10.3151 6.9706 6.6397 Frc consts -- 0.0296 0.0224 0.0253 IR Inten -- 8.1838 0.1859 2.3992 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.02 -0.02 -0.01 0.05 0.02 -0.03 -0.01 2 6 -0.01 -0.07 0.04 0.06 0.01 0.05 -0.03 -0.07 0.03 3 6 0.01 -0.04 0.03 0.06 -0.01 0.04 -0.03 -0.07 0.03 4 6 0.10 -0.04 0.00 0.04 -0.01 0.03 0.06 -0.05 -0.03 5 6 0.07 -0.04 0.00 -0.02 -0.02 0.05 0.07 -0.02 -0.03 6 1 -0.01 0.01 0.04 0.06 -0.01 0.03 -0.03 0.00 0.08 7 1 0.16 -0.10 0.02 0.07 -0.01 0.06 0.11 -0.12 -0.03 8 1 0.10 -0.03 0.00 -0.08 -0.03 0.06 0.10 -0.01 -0.06 9 1 -0.02 -0.07 0.04 0.08 0.01 0.05 -0.02 -0.07 0.04 10 8 -0.03 -0.07 0.04 0.05 0.01 0.05 -0.02 -0.05 0.03 11 8 0.00 -0.07 0.07 0.05 0.03 0.05 -0.04 -0.06 0.02 12 8 -0.01 -0.08 0.03 0.07 -0.01 0.04 -0.08 -0.14 0.04 13 1 0.03 -0.04 0.03 0.09 -0.01 0.03 -0.06 -0.12 0.04 14 8 0.16 0.04 -0.06 0.06 -0.01 -0.02 0.11 0.01 -0.07 15 1 0.12 0.10 -0.09 0.04 -0.01 -0.05 0.08 0.07 -0.07 16 6 -0.01 -0.05 0.03 -0.10 -0.01 0.08 0.01 -0.02 -0.01 17 8 -0.06 -0.03 0.03 -0.13 -0.05 0.05 0.01 -0.01 -0.01 18 8 0.00 -0.07 0.04 -0.16 0.03 0.14 0.02 -0.02 0.00 19 6 -0.09 0.01 0.01 -0.04 -0.14 -0.04 0.01 -0.01 0.00 20 1 -0.04 0.01 -0.06 0.03 -0.26 -0.21 0.08 -0.09 -0.14 21 1 -0.10 -0.03 0.08 0.10 -0.16 0.11 0.05 -0.07 0.16 22 1 -0.16 0.07 0.00 -0.19 -0.08 -0.08 -0.10 0.12 -0.01 23 6 -0.01 0.02 0.09 0.02 0.04 0.00 -0.03 -0.03 0.02 24 6 -0.03 -0.03 0.07 0.05 0.06 -0.02 -0.05 -0.01 0.03 25 6 -0.04 -0.01 0.02 0.06 0.07 -0.03 -0.03 0.00 0.00 26 6 -0.01 0.00 -0.06 0.05 0.04 0.03 -0.03 -0.02 0.02 27 6 -0.02 0.01 0.03 0.03 0.03 0.03 -0.04 -0.03 0.01 28 1 0.03 0.04 0.11 0.01 0.03 0.01 0.00 -0.06 0.05 29 1 -0.06 -0.03 0.00 0.11 0.07 -0.05 0.01 0.00 -0.02 30 1 0.04 0.11 -0.11 0.01 0.01 0.04 -0.02 -0.03 0.02 31 1 -0.03 0.06 0.02 0.02 0.02 0.05 -0.04 -0.03 0.01 32 1 0.01 -0.05 0.09 0.06 0.04 -0.02 -0.04 -0.04 0.03 33 8 -0.07 0.00 0.13 0.02 0.06 -0.01 -0.08 -0.02 0.04 34 8 0.01 -0.07 0.03 0.05 0.06 -0.04 -0.06 0.04 0.02 35 8 0.00 0.02 0.04 0.02 0.09 -0.06 -0.05 0.04 -0.01 36 1 -0.01 0.00 0.05 0.02 0.06 -0.10 -0.04 0.04 -0.04 37 8 -0.04 -0.11 -0.19 0.10 0.07 0.10 -0.01 -0.03 0.03 38 1 -0.03 -0.10 -0.27 0.11 0.07 0.11 0.00 -0.02 0.02 39 6 0.01 0.02 0.04 0.01 0.02 -0.03 0.07 0.00 -0.04 40 8 -0.03 0.04 0.02 0.00 0.05 -0.06 0.04 -0.02 -0.02 41 8 0.06 0.00 0.02 0.00 -0.02 -0.03 0.20 0.05 -0.11 42 6 -0.01 0.02 -0.05 0.01 0.03 -0.12 0.21 0.04 -0.09 43 1 0.02 -0.01 -0.04 0.01 -0.02 -0.13 0.39 0.04 0.00 44 1 -0.01 0.02 -0.09 0.01 0.03 -0.11 0.22 0.12 -0.27 45 1 -0.04 0.05 -0.08 0.02 0.06 -0.15 0.13 0.01 -0.03 46 6 -0.02 -0.05 0.01 0.06 0.02 -0.06 -0.04 0.04 -0.01 47 6 -0.01 -0.02 -0.01 0.00 -0.04 -0.02 -0.04 0.00 -0.03 48 6 0.06 -0.03 -0.05 -0.08 -0.03 0.01 -0.09 0.01 -0.03 49 6 0.01 -0.02 -0.04 0.02 -0.01 -0.02 -0.08 0.04 -0.03 50 6 -0.02 -0.05 0.00 0.06 0.02 -0.05 -0.08 0.05 0.00 51 1 0.00 -0.07 0.04 0.04 0.04 -0.08 -0.04 0.01 -0.02 52 1 0.11 -0.10 -0.04 -0.15 0.06 -0.04 -0.11 0.04 -0.04 53 1 -0.02 0.01 -0.06 0.07 -0.03 0.04 -0.08 0.04 -0.03 54 1 -0.05 -0.04 0.01 0.06 0.01 -0.05 -0.10 0.06 0.00 55 1 -0.02 -0.06 -0.01 -0.03 -0.02 -0.01 -0.03 -0.01 -0.03 56 8 -0.06 -0.07 0.02 0.08 0.03 -0.06 -0.02 0.03 -0.02 57 8 -0.03 0.06 0.01 0.05 -0.16 0.01 -0.04 -0.04 -0.04 58 1 -0.07 0.06 0.04 0.09 -0.16 -0.01 -0.01 -0.05 -0.05 59 8 0.13 0.04 -0.12 -0.17 -0.13 0.11 -0.13 -0.03 -0.04 60 1 0.09 0.11 -0.12 -0.11 -0.21 0.14 -0.11 -0.07 -0.04 61 8 0.04 -0.02 -0.04 0.01 0.00 -0.05 -0.08 0.04 -0.05 62 1 0.08 -0.01 -0.09 -0.06 -0.03 0.03 -0.10 0.04 -0.03 63 6 0.01 -0.03 -0.04 0.01 -0.03 -0.06 0.01 0.09 0.02 64 8 0.09 -0.04 -0.05 -0.04 -0.05 -0.06 0.01 0.10 0.02 65 8 -0.04 -0.01 -0.09 -0.01 -0.08 -0.06 0.05 0.14 0.04 66 6 0.17 -0.04 0.02 -0.05 -0.01 -0.07 -0.04 0.04 -0.02 67 1 0.15 -0.04 0.10 -0.06 0.04 -0.09 0.00 -0.02 -0.06 68 1 0.21 -0.04 0.02 -0.01 -0.01 -0.07 -0.12 0.04 -0.02 69 1 0.23 -0.03 -0.01 -0.09 -0.03 -0.07 -0.03 0.07 0.00 70 19 -0.13 0.32 -0.01 -0.10 0.05 0.02 0.12 -0.01 0.11 13 14 15 A A A Frequencies -- 88.1736 91.6446 99.1793 Red. masses -- 2.4867 1.9471 3.8872 Frc consts -- 0.0114 0.0096 0.0225 IR Inten -- 2.9904 0.4965 1.7572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.04 -0.01 0.02 -0.08 -0.02 0.02 2 6 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 3 6 0.01 -0.01 -0.02 0.02 0.01 0.00 0.04 0.03 -0.05 4 6 0.02 -0.01 -0.01 0.00 0.00 0.01 -0.04 0.02 0.02 5 6 0.00 -0.02 -0.01 -0.04 -0.01 0.02 -0.09 -0.02 0.04 6 1 0.00 -0.01 -0.05 0.01 -0.01 -0.03 0.01 -0.02 -0.17 7 1 0.04 -0.02 0.01 0.02 0.01 0.05 -0.04 0.08 0.07 8 1 0.02 -0.01 -0.01 -0.06 -0.02 0.03 -0.10 -0.02 0.05 9 1 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.03 0.00 0.01 10 8 -0.03 -0.03 0.00 -0.01 0.00 0.01 -0.08 -0.01 0.01 11 8 0.00 -0.02 0.02 0.01 0.00 0.03 0.03 -0.04 0.08 12 8 0.04 0.00 -0.02 0.05 0.03 -0.01 0.18 0.13 -0.07 13 1 0.05 0.01 -0.03 0.06 0.04 -0.01 0.17 0.11 -0.08 14 8 0.04 0.01 -0.04 0.01 0.00 -0.03 -0.05 -0.03 0.00 15 1 0.02 0.01 -0.06 -0.01 -0.01 -0.05 -0.06 -0.08 -0.04 16 6 0.03 -0.01 -0.02 -0.04 0.00 0.02 -0.02 0.00 0.00 17 8 0.07 0.00 0.01 0.00 -0.02 0.03 -0.01 0.06 0.05 18 8 0.03 -0.01 -0.05 -0.08 0.04 0.01 0.01 -0.02 -0.06 19 6 0.00 0.07 0.07 -0.02 0.00 0.05 0.03 0.00 0.12 20 1 -0.20 0.30 0.48 -0.24 0.21 0.49 0.17 -0.21 -0.20 21 1 -0.19 0.20 -0.35 -0.15 0.16 -0.42 0.15 -0.13 0.49 22 1 0.34 -0.23 0.14 0.35 -0.37 0.11 -0.19 0.31 0.09 23 6 0.00 -0.01 0.02 -0.01 0.01 0.00 -0.01 -0.02 0.02 24 6 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 25 6 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.02 -0.03 0.03 26 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.01 -0.03 27 6 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 -0.01 0.04 28 1 -0.01 0.00 0.02 0.00 0.00 0.01 -0.02 -0.03 0.02 29 1 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.05 -0.02 0.05 30 1 -0.01 -0.02 0.02 0.02 0.04 -0.04 0.04 0.08 -0.07 31 1 0.00 -0.01 0.02 -0.02 0.02 0.02 -0.04 0.01 0.06 32 1 0.03 -0.02 0.02 -0.01 0.01 -0.01 0.02 0.01 0.02 33 8 0.00 -0.01 0.02 -0.01 0.02 0.00 0.00 -0.01 0.01 34 8 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.02 35 8 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 -0.06 0.05 36 1 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 -0.04 0.07 37 8 0.01 0.00 0.03 0.00 -0.03 -0.06 -0.04 -0.11 -0.14 38 1 0.01 0.00 0.03 0.01 -0.02 -0.09 -0.04 -0.10 -0.22 39 6 0.02 0.01 0.04 -0.01 -0.01 -0.03 -0.01 -0.02 0.01 40 8 0.01 -0.01 0.07 -0.01 0.02 -0.06 0.00 -0.01 -0.01 41 8 0.04 0.05 0.03 -0.01 -0.04 -0.03 -0.01 -0.04 0.00 42 6 0.06 0.02 0.09 -0.02 0.00 -0.11 0.02 -0.01 -0.04 43 1 0.09 0.04 0.12 -0.01 -0.03 -0.12 0.05 -0.02 -0.03 44 1 0.06 0.05 0.06 -0.01 -0.01 -0.11 0.02 -0.01 -0.07 45 1 0.05 -0.01 0.13 -0.02 0.03 -0.13 0.00 -0.01 -0.04 46 6 -0.01 0.01 -0.04 0.01 0.00 0.02 0.00 0.01 -0.03 47 6 -0.02 0.00 -0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 48 6 -0.05 0.00 0.00 0.02 0.00 -0.01 -0.03 0.01 -0.01 49 6 0.01 0.01 -0.01 -0.01 0.00 0.00 0.02 0.02 -0.02 50 6 0.01 0.00 -0.03 -0.01 0.01 0.01 0.01 0.01 -0.03 51 1 -0.02 0.02 -0.05 0.01 -0.01 0.02 0.00 0.02 -0.04 52 1 -0.08 0.04 -0.02 0.03 -0.02 0.01 -0.06 0.03 -0.04 53 1 0.02 0.01 0.01 -0.02 0.00 -0.01 0.03 0.05 0.01 54 1 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 -0.03 55 1 -0.04 0.02 -0.01 0.02 -0.01 0.00 -0.05 0.00 0.00 56 8 0.00 0.03 -0.04 0.00 -0.01 0.02 0.01 0.02 -0.03 57 8 0.00 -0.04 0.00 0.00 0.01 -0.01 0.01 -0.03 0.03 58 1 0.01 -0.04 -0.01 0.00 0.01 0.00 0.01 -0.03 0.04 59 8 -0.09 -0.03 0.06 0.03 0.01 -0.03 -0.06 -0.02 0.03 60 1 -0.06 -0.07 0.07 0.02 0.02 -0.04 -0.04 -0.05 0.05 61 8 0.02 0.01 -0.03 -0.02 0.00 0.01 0.07 0.03 -0.06 62 1 -0.01 0.00 0.02 0.00 0.00 -0.01 0.04 0.03 0.00 63 6 -0.03 -0.01 -0.03 0.02 0.01 0.01 0.01 0.02 0.00 64 8 -0.04 0.02 -0.01 0.03 0.00 0.00 -0.01 0.05 0.02 65 8 -0.04 -0.05 -0.03 0.02 0.03 0.01 0.03 0.02 0.02 66 6 -0.02 0.09 0.00 0.01 -0.05 -0.01 -0.04 0.06 -0.01 67 1 -0.04 0.11 0.03 0.03 -0.07 -0.03 -0.03 0.03 -0.04 68 1 0.02 0.11 -0.03 -0.02 -0.06 0.01 -0.07 0.06 -0.04 69 1 -0.04 0.10 0.02 0.02 -0.06 -0.02 -0.05 0.08 0.01 70 19 -0.04 0.02 -0.04 0.03 -0.02 0.05 0.04 0.02 0.01 16 17 18 A A A Frequencies -- 101.8060 114.1533 120.6731 Red. masses -- 5.5247 7.1739 4.6757 Frc consts -- 0.0337 0.0551 0.0401 IR Inten -- 3.1719 2.3273 1.9865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.03 0.07 0.01 0.00 -0.05 -0.02 0.04 2 6 -0.02 -0.03 0.03 0.08 0.01 -0.01 0.02 0.01 0.02 3 6 0.02 -0.02 -0.02 0.12 0.03 -0.05 0.00 -0.01 0.04 4 6 0.02 -0.03 0.00 0.01 0.01 0.02 0.01 -0.02 0.02 5 6 -0.07 -0.05 0.02 0.05 0.01 0.01 -0.10 -0.04 0.05 6 1 -0.01 -0.02 -0.08 0.09 -0.04 -0.16 0.01 -0.01 0.06 7 1 0.09 -0.04 0.07 -0.07 0.10 0.00 0.08 -0.04 0.09 8 1 -0.06 -0.04 0.02 0.02 0.00 0.02 -0.17 -0.06 0.07 9 1 0.00 -0.03 0.02 0.05 0.00 0.01 0.05 0.02 0.02 10 8 -0.07 -0.05 0.03 0.09 0.02 -0.01 0.06 0.01 0.02 11 8 -0.01 -0.01 0.07 0.09 -0.04 -0.02 0.01 0.04 -0.02 12 8 0.09 0.01 -0.02 0.26 0.12 -0.06 -0.02 -0.03 0.04 13 1 0.14 0.04 -0.05 0.21 0.05 -0.08 0.02 0.02 0.04 14 8 0.09 0.01 -0.11 -0.07 -0.08 0.11 0.08 0.01 -0.10 15 1 0.02 0.03 -0.19 -0.01 -0.17 0.15 0.01 0.04 -0.17 16 6 0.00 -0.02 0.00 0.01 0.03 0.02 -0.06 -0.02 0.04 17 8 0.03 0.04 0.06 -0.03 0.03 0.00 -0.07 -0.01 0.05 18 8 0.05 -0.06 -0.08 -0.03 0.06 0.06 -0.04 -0.04 0.03 19 6 0.05 0.01 0.17 -0.01 0.01 -0.06 0.00 -0.08 0.03 20 1 0.14 -0.16 -0.07 -0.01 0.03 -0.05 -0.05 -0.11 0.08 21 1 0.12 -0.10 0.47 0.01 0.05 -0.10 0.05 -0.03 -0.03 22 1 -0.10 0.28 0.16 -0.02 -0.04 -0.07 0.04 -0.16 0.03 23 6 -0.04 0.04 0.03 0.02 -0.06 -0.04 0.00 -0.02 -0.07 24 6 -0.01 0.03 0.01 -0.03 -0.06 -0.02 0.00 0.01 -0.04 25 6 0.02 0.06 -0.04 0.05 -0.03 -0.07 -0.03 -0.03 0.03 26 6 0.01 0.04 0.01 0.05 -0.07 0.00 -0.03 -0.01 0.02 27 6 -0.02 0.03 0.04 0.05 -0.07 -0.03 -0.01 0.00 -0.01 28 1 -0.05 0.04 0.03 0.03 -0.03 -0.05 -0.04 -0.05 -0.09 29 1 0.07 0.05 -0.09 0.12 -0.03 -0.11 -0.07 -0.01 0.08 30 1 -0.04 0.03 0.02 0.00 -0.14 0.03 -0.03 -0.02 0.03 31 1 -0.04 0.03 0.06 0.03 -0.08 -0.01 -0.02 -0.02 0.00 32 1 -0.02 -0.01 -0.01 -0.07 -0.10 -0.07 -0.03 0.08 -0.05 33 8 -0.02 0.04 0.02 0.00 -0.05 -0.03 0.06 -0.01 -0.11 34 8 -0.03 0.03 0.03 -0.08 -0.01 0.04 -0.01 0.02 -0.02 35 8 -0.02 0.14 -0.06 0.00 0.06 -0.10 -0.01 -0.13 0.04 36 1 -0.02 0.09 -0.10 0.00 0.04 -0.14 -0.01 -0.07 0.07 37 8 0.06 0.05 0.07 0.09 0.00 0.09 -0.06 0.01 0.02 38 1 0.07 0.06 0.07 0.11 0.00 0.16 -0.06 0.01 0.04 39 6 -0.02 0.05 0.01 0.00 -0.05 0.00 0.01 0.00 -0.03 40 8 -0.03 0.06 0.01 0.02 -0.09 0.05 0.04 -0.04 0.03 41 8 0.02 0.06 -0.01 0.00 0.00 0.01 0.00 0.07 -0.02 42 6 0.04 0.08 -0.03 0.07 -0.05 0.10 0.02 -0.01 0.14 43 1 0.13 0.09 0.02 0.12 0.00 0.14 -0.11 -0.01 0.07 44 1 0.05 0.11 -0.12 0.07 -0.01 0.05 -0.01 0.04 0.30 45 1 -0.01 0.06 0.00 0.06 -0.09 0.15 0.16 -0.02 0.12 46 6 0.00 -0.01 0.05 -0.09 -0.02 0.03 0.01 0.01 0.00 47 6 0.02 -0.01 0.00 -0.05 -0.01 -0.04 0.01 0.00 0.00 48 6 0.03 -0.01 0.01 -0.05 -0.02 -0.02 0.00 0.00 0.00 49 6 -0.04 -0.02 0.03 -0.11 -0.03 0.00 0.00 0.01 0.00 50 6 -0.02 0.00 0.04 -0.09 -0.01 0.03 0.00 0.01 -0.01 51 1 0.01 -0.02 0.06 -0.07 -0.04 0.05 0.01 0.00 0.01 52 1 0.07 -0.04 0.05 -0.02 -0.02 0.02 0.01 0.00 0.00 53 1 -0.06 -0.06 -0.02 -0.12 -0.07 -0.04 0.00 0.01 0.00 54 1 -0.02 0.02 0.04 -0.11 0.00 0.04 0.01 0.01 -0.01 55 1 0.07 -0.01 0.00 0.04 0.00 -0.05 0.00 0.00 0.00 56 8 -0.01 -0.03 0.05 -0.10 -0.04 0.03 0.00 0.00 0.00 57 8 -0.01 0.03 -0.05 -0.11 0.03 -0.15 0.01 0.00 0.01 58 1 0.00 0.03 -0.06 -0.09 0.04 -0.18 0.00 0.00 0.01 59 8 0.07 0.02 -0.06 -0.03 0.00 -0.06 0.00 0.00 -0.02 60 1 0.04 0.05 -0.09 -0.05 0.00 -0.12 0.00 0.00 -0.01 61 8 -0.11 -0.02 0.07 -0.16 -0.04 0.05 0.00 0.01 0.00 62 1 -0.07 -0.03 -0.02 -0.13 -0.03 0.00 0.00 0.01 0.01 63 6 0.00 -0.02 0.01 -0.04 0.03 0.01 0.05 0.06 0.03 64 8 0.02 -0.07 -0.02 0.04 0.05 0.02 0.12 0.17 0.09 65 8 -0.03 0.00 -0.02 -0.04 0.08 0.00 0.05 0.06 0.03 66 6 0.06 -0.10 0.01 0.03 -0.04 0.02 -0.06 -0.11 -0.07 67 1 0.04 -0.06 0.03 0.06 -0.13 0.01 0.09 -0.37 -0.24 68 1 0.09 -0.12 0.06 -0.07 -0.05 0.03 -0.42 -0.14 -0.07 69 1 0.07 -0.14 -0.03 0.09 -0.01 0.02 -0.01 -0.01 -0.01 70 19 -0.05 -0.11 -0.12 -0.03 0.09 0.02 -0.01 0.04 -0.11 19 20 21 A A A Frequencies -- 126.9522 128.6551 134.2569 Red. masses -- 5.2014 1.9010 2.8950 Frc consts -- 0.0494 0.0185 0.0307 IR Inten -- 10.4489 1.5869 2.0870 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.02 0.01 0.01 0.00 0.00 -0.04 -0.01 2 6 -0.02 -0.01 0.01 0.03 0.01 0.00 -0.05 -0.03 -0.03 3 6 0.01 0.01 -0.01 0.02 -0.01 0.00 -0.04 0.01 -0.01 4 6 0.01 0.02 -0.02 0.00 -0.01 -0.01 -0.01 0.01 0.01 5 6 0.13 0.05 -0.05 -0.01 0.00 -0.01 0.05 -0.01 0.00 6 1 0.00 0.03 -0.01 0.03 -0.02 -0.01 -0.05 0.03 0.00 7 1 -0.07 0.03 -0.11 0.01 -0.01 0.00 -0.03 0.01 -0.02 8 1 0.20 0.07 -0.07 -0.04 0.00 -0.01 0.10 0.00 0.00 9 1 -0.04 -0.01 0.02 0.05 0.02 0.00 -0.07 -0.03 -0.05 10 8 -0.05 0.00 0.01 0.04 0.02 0.00 -0.06 -0.05 -0.02 11 8 0.01 -0.04 0.05 0.01 0.04 -0.01 -0.03 -0.05 -0.01 12 8 0.02 -0.01 0.00 0.05 -0.02 0.00 -0.08 0.03 -0.02 13 1 -0.04 -0.08 -0.01 0.04 -0.03 -0.01 -0.09 0.04 0.01 14 8 -0.06 -0.01 0.12 0.01 -0.03 -0.03 -0.02 0.05 0.08 15 1 0.02 -0.02 0.22 0.00 -0.04 -0.05 0.01 0.06 0.13 16 6 0.01 0.02 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 17 8 0.01 -0.04 -0.06 0.03 -0.01 -0.01 -0.01 0.05 0.02 18 8 -0.03 0.05 0.04 0.04 -0.02 0.00 -0.05 0.04 -0.04 19 6 -0.03 0.00 -0.12 0.01 0.01 -0.01 0.00 0.04 0.07 20 1 -0.02 0.08 -0.07 0.02 0.02 -0.02 0.00 0.00 0.04 21 1 -0.07 0.02 -0.20 0.00 0.00 -0.01 0.01 0.01 0.13 22 1 -0.02 -0.06 -0.13 0.00 0.02 -0.02 -0.01 0.09 0.08 23 6 -0.01 0.01 0.07 0.04 0.02 0.03 -0.01 -0.01 0.02 24 6 -0.01 0.02 0.08 -0.01 0.01 0.05 0.03 -0.04 -0.01 25 6 0.00 0.02 0.08 -0.02 0.01 0.05 0.04 0.00 -0.07 26 6 0.02 0.00 0.01 -0.01 0.02 0.02 0.03 -0.01 -0.03 27 6 0.01 -0.01 0.04 0.02 0.03 0.00 -0.01 -0.02 -0.01 28 1 0.02 0.02 0.08 0.07 0.02 0.05 0.01 -0.01 0.03 29 1 0.00 0.01 0.08 -0.03 0.00 0.05 0.08 -0.02 -0.12 30 1 0.09 0.07 -0.01 0.01 0.02 0.02 0.00 -0.01 -0.03 31 1 0.01 0.00 0.04 0.03 0.05 -0.01 0.01 -0.02 -0.02 32 1 0.01 0.02 0.10 -0.01 0.01 0.05 0.04 -0.09 -0.01 33 8 -0.03 0.01 0.09 0.00 0.02 0.05 -0.03 -0.02 0.04 34 8 0.00 0.04 0.06 0.00 -0.01 0.04 0.02 -0.03 -0.01 35 8 0.02 0.05 0.10 -0.01 0.01 0.06 0.02 0.08 -0.09 36 1 0.02 0.04 0.09 -0.01 0.00 0.06 0.02 0.05 -0.11 37 8 -0.01 -0.08 -0.09 -0.04 0.02 -0.01 0.07 -0.01 0.00 38 1 -0.01 -0.07 -0.15 -0.04 0.02 -0.01 0.08 -0.01 -0.01 39 6 -0.01 0.00 0.05 0.04 0.02 0.00 0.02 -0.01 0.00 40 8 -0.03 0.01 0.04 0.03 0.03 -0.02 -0.01 -0.01 0.00 41 8 0.00 -0.02 0.05 0.05 -0.02 0.00 0.06 -0.01 -0.02 42 6 0.01 0.01 -0.01 -0.08 -0.02 0.00 -0.01 -0.01 0.00 43 1 0.23 0.12 0.13 -0.49 -0.26 -0.27 -0.29 -0.24 -0.21 44 1 0.06 -0.03 -0.27 -0.17 0.05 0.53 -0.08 0.11 0.38 45 1 -0.20 -0.04 0.10 0.33 0.13 -0.23 0.35 0.10 -0.19 46 6 0.01 0.04 0.03 -0.03 0.00 0.00 0.01 -0.01 -0.02 47 6 0.04 -0.01 -0.01 -0.02 -0.01 -0.02 0.00 0.01 0.01 48 6 -0.02 0.00 -0.02 -0.03 -0.01 -0.02 0.02 0.01 0.02 49 6 -0.01 0.05 -0.02 -0.02 0.01 -0.02 0.03 -0.02 0.02 50 6 -0.02 0.05 0.03 -0.03 0.00 0.01 0.02 -0.02 0.00 51 1 0.01 0.02 0.01 -0.02 0.00 0.00 0.01 -0.01 -0.03 52 1 -0.04 0.03 -0.03 -0.03 -0.01 -0.03 0.01 0.01 0.02 53 1 -0.01 0.10 0.00 -0.03 0.03 -0.01 0.03 -0.02 0.02 54 1 -0.05 0.06 0.04 -0.06 0.00 0.02 0.03 -0.04 -0.01 55 1 0.06 -0.02 -0.01 0.00 -0.02 -0.02 -0.01 0.03 0.01 56 8 0.05 0.03 0.02 -0.02 -0.01 0.00 0.01 0.01 -0.02 57 8 0.04 -0.06 -0.04 -0.03 -0.02 -0.04 0.01 0.01 0.02 58 1 0.07 -0.07 -0.04 -0.02 -0.02 -0.05 0.00 0.02 0.01 59 8 -0.07 -0.05 -0.04 -0.04 -0.02 -0.03 0.02 0.02 0.06 60 1 -0.04 -0.09 -0.04 -0.03 -0.04 -0.04 0.02 0.02 0.06 61 8 0.04 0.06 -0.07 0.00 0.01 -0.04 0.01 -0.01 0.02 62 1 0.02 0.06 -0.03 -0.01 0.01 -0.02 0.01 -0.02 0.01 63 6 0.03 0.05 0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 64 8 0.10 0.07 0.02 0.00 0.00 -0.01 0.07 0.11 0.06 65 8 0.00 0.07 -0.01 -0.03 0.02 -0.02 -0.01 -0.05 -0.01 66 6 0.01 -0.13 -0.06 0.01 -0.01 0.00 -0.05 -0.04 -0.05 67 1 0.09 -0.26 -0.16 0.01 0.00 0.01 0.06 -0.25 -0.14 68 1 -0.18 -0.17 -0.01 0.02 -0.01 0.01 -0.30 -0.04 -0.09 69 1 0.05 -0.12 -0.06 0.02 -0.01 -0.01 0.01 0.06 0.02 70 19 -0.07 -0.09 -0.12 -0.01 -0.03 0.01 -0.03 0.00 0.02 22 23 24 A A A Frequencies -- 134.8436 142.5658 151.7910 Red. masses -- 3.2539 4.1016 5.8363 Frc consts -- 0.0349 0.0491 0.0792 IR Inten -- 7.1912 3.7664 2.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.02 0.03 0.00 0.07 -0.10 -0.02 2 6 0.03 0.02 0.01 -0.01 -0.02 0.06 0.03 -0.03 -0.08 3 6 0.03 -0.01 -0.01 0.04 -0.02 -0.01 0.01 -0.01 -0.04 4 6 0.00 -0.01 -0.02 0.02 -0.01 -0.02 0.04 -0.02 0.01 5 6 -0.01 0.01 -0.02 0.08 0.04 -0.04 0.08 -0.08 0.01 6 1 0.03 -0.02 -0.02 0.01 -0.01 -0.06 0.01 -0.02 -0.04 7 1 0.01 -0.01 -0.02 -0.03 0.00 -0.07 0.03 -0.02 0.00 8 1 -0.02 0.02 -0.04 0.14 0.06 -0.08 0.07 -0.10 0.04 9 1 0.05 0.02 0.02 -0.01 -0.02 0.07 0.04 -0.02 -0.12 10 8 0.01 0.03 0.01 -0.08 0.00 0.04 0.09 -0.08 -0.06 11 8 0.01 0.04 0.02 0.01 -0.03 0.11 -0.01 0.02 -0.11 12 8 0.06 -0.03 0.00 0.12 -0.03 0.00 0.00 0.02 -0.05 13 1 0.06 -0.05 -0.03 0.08 -0.11 -0.04 0.01 0.04 -0.03 14 8 0.00 -0.04 -0.05 -0.03 -0.05 0.05 0.04 0.03 0.08 15 1 0.00 -0.06 -0.07 0.02 -0.06 0.11 0.05 0.02 0.10 16 6 0.05 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 8 0.07 -0.04 -0.03 0.04 -0.09 -0.05 -0.14 0.19 0.07 18 8 0.08 -0.03 -0.01 -0.02 0.02 0.05 -0.03 0.02 -0.04 19 6 0.00 0.03 -0.02 -0.04 0.00 -0.09 0.06 -0.04 0.07 20 1 0.05 0.08 -0.05 0.00 0.09 -0.08 -0.06 -0.18 0.13 21 1 -0.05 0.00 0.01 -0.12 -0.02 -0.12 0.24 0.07 0.00 22 1 -0.03 0.09 -0.03 -0.07 0.00 -0.10 0.16 -0.17 0.08 23 6 0.02 0.04 0.03 -0.07 0.00 -0.01 0.05 0.02 0.00 24 6 0.00 0.00 0.01 -0.02 0.04 -0.03 -0.04 0.03 0.07 25 6 -0.02 0.01 0.00 -0.03 0.01 0.01 -0.01 0.03 0.09 26 6 -0.02 0.03 0.01 -0.03 0.01 0.03 0.02 0.00 0.02 27 6 0.01 0.04 0.01 -0.05 0.00 0.06 0.04 0.00 -0.06 28 1 0.02 0.05 0.03 -0.11 -0.03 -0.04 0.10 0.05 0.03 29 1 -0.02 0.00 0.00 -0.04 0.04 0.04 -0.02 0.03 0.10 30 1 -0.04 0.01 0.02 -0.04 0.02 0.02 0.09 -0.02 0.04 31 1 0.01 0.06 0.01 -0.09 -0.01 0.10 0.09 -0.01 -0.10 32 1 0.00 0.00 0.01 -0.02 0.08 -0.03 -0.04 0.05 0.08 33 8 0.01 0.02 0.03 0.00 0.02 -0.07 -0.03 0.02 0.05 34 8 0.02 -0.05 0.00 -0.02 0.05 -0.04 -0.03 0.05 0.06 35 8 -0.01 0.00 0.00 -0.04 -0.03 0.00 0.02 0.04 0.12 36 1 -0.02 -0.03 0.00 -0.04 -0.03 0.01 0.00 -0.02 0.12 37 8 -0.02 0.06 0.04 -0.02 -0.02 0.02 -0.03 0.02 0.00 38 1 -0.03 0.05 0.05 -0.01 -0.01 0.00 -0.02 0.03 0.04 39 6 0.00 0.03 0.02 -0.04 0.02 -0.02 0.03 0.01 0.01 40 8 0.00 0.06 -0.02 -0.08 -0.01 0.01 0.05 0.02 -0.01 41 8 -0.03 -0.02 0.03 0.03 0.07 -0.06 -0.02 -0.01 0.03 42 6 -0.05 0.02 -0.08 0.05 0.05 0.01 -0.02 -0.01 0.03 43 1 0.17 0.18 0.08 -0.14 -0.18 -0.16 0.04 0.11 0.10 44 1 0.02 -0.13 -0.40 -0.03 0.26 0.31 0.01 -0.12 -0.10 45 1 -0.38 -0.03 0.04 0.41 0.12 -0.14 -0.18 -0.05 0.10 46 6 -0.02 -0.04 -0.05 0.04 0.00 -0.04 0.01 -0.01 -0.06 47 6 -0.05 -0.01 0.00 -0.01 -0.01 0.03 -0.04 -0.04 0.02 48 6 0.00 -0.02 0.00 0.03 -0.01 -0.01 -0.01 -0.03 -0.05 49 6 0.01 -0.05 0.00 -0.02 -0.03 0.00 -0.07 -0.02 -0.02 50 6 0.00 -0.05 -0.02 0.01 0.00 -0.03 -0.05 0.00 0.00 51 1 -0.02 -0.03 -0.04 0.03 -0.01 -0.05 0.00 -0.04 -0.10 52 1 0.01 -0.04 0.00 0.06 -0.06 0.01 0.04 -0.09 -0.03 53 1 0.01 -0.06 -0.01 -0.02 -0.09 -0.04 -0.09 -0.06 -0.07 54 1 -0.01 -0.08 -0.02 0.03 -0.01 -0.03 -0.09 -0.02 0.01 55 1 -0.08 0.00 0.00 -0.11 -0.03 0.04 -0.17 -0.07 0.03 56 8 -0.05 -0.02 -0.04 0.02 0.00 -0.04 0.03 0.02 -0.07 57 8 -0.03 0.01 0.04 0.05 -0.01 0.16 0.05 -0.07 0.19 58 1 -0.07 0.03 0.04 0.00 -0.02 0.21 0.01 -0.09 0.25 59 8 0.03 0.02 0.02 0.08 0.04 -0.06 0.05 0.02 -0.16 60 1 0.02 0.05 0.04 0.05 0.12 -0.01 0.02 0.10 -0.08 61 8 0.00 -0.05 0.02 -0.09 -0.04 0.08 -0.10 -0.04 0.05 62 1 0.01 -0.05 0.00 -0.04 -0.04 0.00 -0.03 -0.01 -0.03 63 6 -0.01 -0.02 -0.03 0.02 -0.01 -0.02 0.00 0.00 -0.05 64 8 0.07 0.15 0.07 -0.03 0.00 -0.01 -0.03 0.02 -0.03 65 8 -0.04 -0.09 -0.04 0.04 -0.04 0.00 0.01 -0.03 -0.04 66 6 -0.08 -0.01 -0.06 -0.05 0.07 -0.02 -0.06 0.10 -0.06 67 1 0.06 -0.31 -0.17 -0.05 0.09 -0.02 -0.05 0.06 -0.06 68 1 -0.42 0.00 -0.15 -0.03 0.09 -0.07 -0.08 0.13 -0.14 69 1 0.00 0.16 0.05 -0.08 0.10 0.01 -0.07 0.16 0.00 70 19 -0.02 -0.01 0.06 0.02 0.01 -0.03 0.00 -0.03 -0.01 25 26 27 A A A Frequencies -- 154.5216 158.9255 168.2304 Red. masses -- 6.5783 6.7473 3.9892 Frc consts -- 0.0925 0.1004 0.0665 IR Inten -- 13.5176 4.5327 0.2215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.03 0.06 -0.10 -0.01 0.00 0.06 -0.01 2 6 0.00 0.03 0.05 -0.01 -0.05 -0.01 -0.01 0.01 0.02 3 6 -0.01 0.03 0.05 0.03 -0.04 -0.04 0.00 0.01 0.00 4 6 -0.03 0.03 0.02 0.07 -0.04 -0.02 -0.01 0.02 -0.02 5 6 -0.09 0.05 0.03 0.20 -0.05 -0.05 -0.01 0.05 -0.02 6 1 0.00 0.03 0.07 0.00 -0.02 -0.08 -0.01 0.02 0.00 7 1 -0.01 0.03 0.05 0.01 -0.04 -0.10 -0.02 0.02 -0.03 8 1 -0.13 0.05 0.03 0.31 -0.02 -0.07 -0.01 0.06 -0.05 9 1 -0.02 0.03 0.08 0.03 -0.04 -0.06 -0.03 0.00 0.05 10 8 0.00 0.08 0.04 -0.08 -0.13 0.00 -0.02 0.05 0.01 11 8 0.02 -0.01 0.05 -0.01 0.02 0.06 0.00 -0.02 0.03 12 8 -0.04 0.01 0.05 0.09 -0.06 -0.04 0.02 -0.01 0.01 13 1 -0.04 0.02 0.06 0.05 -0.13 -0.07 0.01 -0.03 -0.01 14 8 -0.02 0.00 -0.05 0.02 0.00 0.16 -0.03 -0.02 -0.04 15 1 -0.04 0.03 -0.06 0.10 0.01 0.26 -0.02 -0.02 -0.03 16 6 -0.04 0.02 0.03 -0.03 -0.02 0.00 0.03 0.03 -0.01 17 8 -0.09 -0.01 -0.01 -0.13 0.10 0.04 -0.14 0.18 0.01 18 8 0.02 -0.05 0.05 -0.07 0.02 -0.01 0.19 -0.13 -0.02 19 6 0.02 -0.11 -0.12 0.01 -0.06 0.02 0.14 -0.12 -0.10 20 1 -0.05 -0.11 -0.04 -0.09 -0.14 0.10 -0.05 -0.23 0.07 21 1 0.11 0.00 -0.28 0.13 0.03 -0.07 0.38 0.09 -0.33 22 1 0.07 -0.31 -0.14 0.10 -0.19 0.03 0.29 -0.44 -0.10 23 6 0.03 0.00 0.10 -0.01 0.07 0.02 -0.05 -0.01 0.00 24 6 0.03 -0.11 0.05 0.01 0.00 -0.03 -0.01 0.02 -0.01 25 6 0.03 -0.03 -0.08 -0.05 -0.02 0.00 0.00 0.01 0.00 26 6 0.01 -0.01 -0.03 -0.06 0.04 0.02 0.00 -0.01 0.01 27 6 0.01 0.01 0.04 -0.02 0.08 0.04 -0.02 -0.02 0.02 28 1 0.08 0.01 0.13 -0.05 0.04 -0.01 -0.05 0.01 -0.01 29 1 0.09 -0.09 -0.18 -0.10 -0.01 0.04 0.00 0.02 0.01 30 1 -0.04 0.02 -0.05 -0.12 0.01 0.04 0.00 0.00 0.00 31 1 0.00 0.05 0.03 -0.03 0.10 0.04 -0.03 -0.03 0.03 32 1 0.06 -0.20 0.06 0.01 0.04 -0.03 0.00 0.02 0.00 33 8 -0.03 -0.05 0.16 0.05 0.04 -0.02 -0.03 0.01 -0.01 34 8 0.03 -0.10 0.04 0.04 -0.07 -0.04 0.00 0.01 -0.02 35 8 -0.01 0.11 -0.11 -0.04 -0.13 0.00 0.00 0.02 0.01 36 1 -0.01 0.07 -0.16 -0.04 -0.09 0.03 0.00 0.01 0.00 37 8 0.05 -0.03 -0.02 -0.07 0.11 0.08 0.01 -0.03 0.00 38 1 0.02 -0.04 -0.08 -0.11 0.09 0.09 0.02 -0.02 -0.01 39 6 0.06 -0.01 0.07 0.00 0.08 0.00 -0.06 -0.01 0.01 40 8 0.05 0.03 0.02 -0.01 0.12 -0.04 -0.11 -0.03 0.03 41 8 0.05 -0.07 0.07 0.00 0.06 0.00 -0.01 0.02 -0.02 42 6 -0.06 -0.04 -0.02 -0.09 0.07 -0.07 0.07 0.04 -0.03 43 1 -0.08 -0.02 -0.03 -0.11 0.07 -0.08 0.08 -0.11 -0.06 44 1 -0.04 -0.15 -0.02 -0.08 -0.01 -0.07 0.03 0.21 0.02 45 1 -0.14 0.00 -0.04 -0.15 0.10 -0.09 0.22 0.06 -0.08 46 6 -0.03 -0.03 -0.05 -0.03 -0.03 0.01 0.01 0.00 0.01 47 6 -0.05 0.01 0.00 -0.03 0.01 -0.02 0.02 0.01 0.00 48 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.01 0.01 0.01 49 6 -0.01 -0.05 0.00 0.05 -0.02 0.00 0.02 0.01 0.01 50 6 -0.02 -0.05 0.00 0.03 -0.04 -0.03 0.01 0.00 0.00 51 1 -0.03 -0.05 -0.07 -0.01 0.00 0.06 0.01 0.01 0.02 52 1 0.00 -0.03 0.00 -0.03 0.02 0.00 0.00 0.02 0.01 53 1 -0.01 -0.07 -0.02 0.07 0.00 0.04 0.02 0.03 0.02 54 1 -0.04 -0.08 0.00 0.05 -0.05 -0.03 0.03 0.01 0.00 55 1 -0.10 0.02 0.00 0.06 0.04 -0.03 0.04 0.01 0.00 56 8 -0.04 0.00 -0.05 -0.09 -0.06 0.02 0.01 0.00 0.01 57 8 -0.03 0.02 0.05 -0.10 0.08 -0.14 0.01 0.01 -0.02 58 1 -0.07 0.03 0.05 -0.10 0.10 -0.18 0.02 0.01 -0.02 59 8 0.02 0.04 0.04 -0.02 -0.01 0.12 0.00 0.00 0.02 60 1 0.00 0.07 0.06 -0.01 -0.05 0.07 0.01 -0.01 0.01 61 8 -0.06 -0.05 0.03 0.09 -0.01 -0.04 0.04 0.01 -0.02 62 1 -0.04 -0.06 -0.01 0.04 -0.03 0.03 0.03 0.01 0.00 63 6 0.00 0.02 -0.03 -0.01 -0.01 0.02 -0.01 -0.02 0.01 64 8 -0.05 0.03 -0.02 -0.01 -0.01 0.02 0.02 0.00 0.02 65 8 0.07 0.06 0.02 0.03 0.03 0.05 -0.04 -0.05 -0.01 66 6 -0.05 0.14 -0.02 0.01 0.01 0.04 0.01 -0.05 0.01 67 1 -0.05 0.12 0.01 -0.01 0.04 0.07 0.03 -0.09 0.00 68 1 -0.04 0.18 -0.11 0.05 0.01 0.06 -0.04 -0.05 0.01 69 1 -0.06 0.21 0.04 0.01 -0.01 0.03 0.04 -0.03 0.01 70 19 0.13 0.00 -0.17 0.09 0.00 -0.07 -0.03 0.00 0.05 28 29 30 A A A Frequencies -- 184.3387 190.5181 195.5760 Red. masses -- 4.8757 6.1388 1.2949 Frc consts -- 0.0976 0.1313 0.0292 IR Inten -- 8.2822 2.7110 1.2697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.07 0.04 -0.01 -0.01 0.00 0.00 2 6 0.01 0.00 -0.02 -0.02 0.03 0.02 0.00 0.00 0.01 3 6 -0.01 0.01 0.02 -0.02 0.03 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.03 -0.01 0.04 -0.04 0.00 0.00 -0.01 5 6 -0.06 -0.02 0.04 0.04 0.07 -0.05 0.01 0.01 -0.01 6 1 0.00 0.00 0.04 0.01 0.06 0.08 0.00 0.00 0.00 7 1 0.02 0.01 0.07 -0.05 0.04 -0.09 0.00 0.00 -0.01 8 1 -0.09 -0.04 0.07 0.12 0.10 -0.08 0.02 0.01 -0.01 9 1 0.00 -0.01 -0.02 -0.01 0.03 0.01 0.00 0.00 0.01 10 8 0.06 0.00 -0.01 -0.17 0.01 0.01 -0.02 0.00 0.00 11 8 0.00 -0.02 -0.05 0.05 0.00 0.14 0.00 0.00 0.01 12 8 -0.05 0.04 0.01 -0.12 -0.04 0.02 0.01 -0.01 0.00 13 1 -0.03 0.10 0.05 -0.16 -0.07 0.04 0.00 -0.02 -0.01 14 8 0.01 0.01 -0.02 -0.05 0.02 0.03 0.00 0.00 0.01 15 1 -0.01 0.01 -0.06 0.00 0.04 0.10 0.00 0.00 0.02 16 6 -0.01 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 17 8 0.02 -0.04 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 18 8 -0.06 0.05 0.01 0.03 -0.07 -0.04 0.00 -0.01 0.00 19 6 -0.03 0.02 -0.01 0.02 -0.05 0.04 0.00 -0.01 0.01 20 1 0.02 0.05 -0.05 -0.04 -0.08 0.09 -0.01 -0.01 0.01 21 1 -0.07 -0.01 0.02 0.04 -0.02 0.01 0.00 0.00 0.00 22 1 -0.08 0.07 -0.02 0.08 -0.07 0.06 0.01 -0.01 0.01 23 6 -0.02 0.01 -0.01 0.04 -0.02 -0.02 0.00 -0.01 -0.01 24 6 -0.03 0.07 0.04 0.06 0.09 -0.02 -0.01 0.00 -0.01 25 6 0.03 0.06 0.10 0.07 0.06 0.05 -0.01 0.00 -0.01 26 6 0.08 0.00 0.03 0.08 0.04 0.04 -0.01 0.00 0.00 27 6 0.03 -0.03 -0.02 0.03 0.02 0.11 -0.01 0.00 0.01 28 1 -0.01 0.07 -0.02 -0.03 -0.12 -0.03 -0.01 -0.02 -0.01 29 1 0.02 0.09 0.14 0.06 0.09 0.09 0.00 0.00 -0.01 30 1 0.14 0.00 0.03 0.11 0.14 -0.01 -0.01 0.01 0.00 31 1 0.05 -0.08 -0.03 -0.01 0.00 0.14 -0.02 0.01 0.01 32 1 -0.03 0.12 0.04 0.02 0.16 -0.03 -0.02 0.00 -0.01 33 8 -0.02 0.04 -0.01 0.13 0.05 -0.11 0.01 0.00 -0.02 34 8 -0.01 0.05 0.01 0.04 0.10 -0.01 -0.01 0.00 0.01 35 8 0.12 0.09 0.16 0.09 0.02 0.07 -0.02 0.01 -0.01 36 1 0.08 -0.04 0.18 0.08 -0.03 0.08 -0.01 0.02 -0.02 37 8 0.08 -0.02 0.01 0.11 -0.09 -0.05 -0.01 0.00 0.00 38 1 0.12 0.00 0.03 0.16 -0.07 -0.14 -0.01 0.00 -0.01 39 6 -0.09 0.00 0.01 0.09 -0.01 -0.05 0.01 0.00 -0.01 40 8 -0.16 -0.03 0.05 0.18 -0.01 -0.06 0.04 0.00 -0.02 41 8 -0.03 0.03 -0.02 0.02 -0.02 -0.02 0.00 0.00 -0.01 42 6 0.09 0.07 -0.03 -0.05 -0.08 0.09 -0.01 -0.01 0.02 43 1 0.16 -0.10 -0.05 -0.12 0.13 0.11 -0.03 0.03 0.02 44 1 0.06 0.29 -0.01 -0.02 -0.26 0.08 -0.01 -0.06 0.02 45 1 0.26 0.08 -0.08 -0.19 -0.13 0.17 -0.04 -0.03 0.04 46 6 -0.02 -0.05 -0.02 0.01 0.01 0.00 0.00 0.01 0.03 47 6 -0.06 -0.03 -0.02 -0.06 -0.04 -0.01 0.02 0.01 0.01 48 6 -0.01 -0.05 0.00 -0.02 -0.04 -0.04 0.00 0.01 0.01 49 6 0.01 -0.04 0.00 -0.02 -0.03 -0.03 0.00 0.02 0.01 50 6 0.00 -0.04 -0.02 0.04 0.03 -0.04 -0.01 0.01 0.02 51 1 0.01 -0.03 0.03 0.05 0.06 0.08 -0.01 -0.01 0.01 52 1 0.00 -0.07 -0.01 -0.02 -0.07 -0.05 0.00 0.02 0.01 53 1 0.01 0.01 0.02 0.00 -0.11 -0.05 -0.01 0.04 0.01 54 1 -0.01 -0.06 -0.02 0.03 0.03 -0.04 0.00 0.03 0.02 55 1 -0.02 -0.02 -0.02 -0.03 -0.06 -0.01 0.03 0.00 0.01 56 8 -0.10 -0.09 0.00 -0.10 -0.08 0.02 0.02 0.02 0.02 57 8 -0.11 0.02 -0.08 -0.11 0.03 -0.05 0.02 0.00 0.00 58 1 -0.12 0.05 -0.11 -0.13 0.04 -0.06 0.04 -0.01 0.00 59 8 0.01 -0.02 0.00 -0.02 -0.04 -0.07 -0.01 0.00 0.00 60 1 0.00 -0.01 -0.02 -0.02 -0.04 -0.09 0.00 -0.01 -0.01 61 8 0.12 -0.06 -0.02 -0.10 -0.05 0.05 0.00 0.03 -0.01 62 1 0.13 -0.02 0.04 -0.09 -0.05 0.03 0.00 0.02 -0.01 63 6 -0.01 -0.05 -0.02 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 64 8 -0.02 -0.01 0.00 -0.01 0.02 0.01 -0.03 -0.08 -0.04 65 8 -0.01 -0.07 -0.01 -0.04 -0.05 -0.03 -0.02 0.00 -0.01 66 6 -0.03 0.04 0.00 -0.03 0.01 -0.01 0.02 0.00 0.01 67 1 0.04 -0.21 0.07 -0.05 0.10 -0.05 0.13 -0.50 0.19 68 1 -0.22 0.12 -0.21 0.03 -0.01 0.05 -0.34 0.14 -0.38 69 1 0.10 0.28 0.15 -0.09 -0.06 -0.05 0.32 0.45 0.26 70 19 0.09 0.00 -0.05 0.00 0.02 0.02 0.01 0.01 0.00 31 32 33 A A A Frequencies -- 205.7524 220.7491 223.5828 Red. masses -- 6.4598 8.1752 5.7471 Frc consts -- 0.1611 0.2347 0.1693 IR Inten -- 1.3439 22.9180 7.8003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.04 0.00 0.04 -0.05 0.01 2 6 -0.03 -0.02 0.03 -0.03 0.01 0.01 0.00 -0.02 -0.01 3 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.02 -0.01 -0.02 0.00 4 6 0.00 -0.02 0.01 0.00 0.00 -0.04 -0.01 -0.03 0.04 5 6 0.00 -0.01 0.01 0.03 0.04 -0.04 -0.03 -0.07 0.04 6 1 -0.03 -0.02 -0.06 -0.04 0.01 -0.07 -0.02 -0.05 -0.03 7 1 0.01 -0.03 0.01 -0.02 -0.01 -0.07 0.03 -0.04 0.08 8 1 0.01 0.00 0.00 0.02 0.05 -0.07 -0.05 -0.08 0.06 9 1 -0.03 -0.02 0.04 -0.03 0.00 0.04 0.02 -0.01 -0.03 10 8 -0.01 -0.01 0.03 -0.01 0.04 0.01 0.06 -0.04 0.00 11 8 -0.04 -0.01 -0.01 -0.05 0.01 -0.04 -0.04 0.03 -0.04 12 8 0.09 -0.01 0.00 0.10 -0.06 -0.01 0.03 0.03 -0.01 13 1 0.10 -0.04 -0.04 0.08 -0.15 -0.09 0.07 0.09 -0.01 14 8 0.01 0.00 0.01 -0.01 0.01 0.01 0.03 0.01 -0.01 15 1 0.01 0.01 0.01 0.00 0.02 0.04 -0.01 0.00 -0.07 16 6 0.00 0.01 0.02 0.00 0.00 0.02 0.03 0.01 -0.01 17 8 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 0.03 -0.01 18 8 -0.01 0.01 0.03 0.04 -0.04 0.04 0.00 0.04 -0.02 19 6 -0.01 -0.01 -0.03 0.01 -0.01 0.06 0.01 0.03 -0.09 20 1 0.00 0.01 -0.03 -0.02 -0.03 0.08 0.04 0.06 -0.11 21 1 -0.01 0.00 -0.04 0.00 -0.02 0.07 0.02 0.05 -0.10 22 1 -0.02 -0.03 -0.04 0.04 0.00 0.08 -0.04 0.00 -0.11 23 6 -0.04 -0.04 -0.05 -0.03 -0.04 -0.05 0.02 -0.02 0.03 24 6 -0.09 0.04 0.03 -0.06 0.05 0.02 0.06 0.06 0.03 25 6 -0.07 0.06 0.03 -0.06 0.07 0.02 -0.06 0.04 0.05 26 6 -0.06 0.00 0.01 -0.04 0.01 0.00 -0.05 0.01 0.04 27 6 -0.07 -0.02 -0.02 -0.05 -0.02 -0.04 -0.01 0.00 0.00 28 1 -0.03 -0.10 -0.01 0.01 -0.07 0.00 0.06 -0.02 0.07 29 1 0.00 0.04 -0.04 -0.01 0.06 -0.02 0.00 0.04 0.02 30 1 -0.02 -0.01 0.02 0.00 0.00 0.01 0.02 0.04 0.03 31 1 -0.08 -0.03 0.00 -0.05 -0.04 -0.03 0.02 0.02 -0.03 32 1 -0.09 0.08 0.04 -0.02 0.08 0.05 0.18 0.10 0.13 33 8 -0.07 0.00 -0.03 -0.09 0.02 0.00 -0.04 0.03 0.07 34 8 -0.06 0.01 0.03 -0.01 0.00 -0.04 0.15 0.07 -0.13 35 8 -0.08 0.24 0.03 -0.03 0.21 0.05 -0.14 0.07 -0.01 36 1 -0.08 0.15 -0.03 -0.05 0.07 0.00 -0.11 0.10 -0.06 37 8 -0.06 -0.01 0.00 -0.05 0.01 -0.01 -0.12 -0.04 -0.05 38 1 -0.04 0.00 0.01 -0.02 0.02 0.03 -0.14 -0.05 -0.11 39 6 0.03 -0.02 -0.09 0.01 -0.04 -0.09 0.01 -0.05 0.02 40 8 0.16 -0.03 -0.08 0.09 -0.07 -0.06 0.00 -0.07 0.03 41 8 -0.01 0.01 -0.07 -0.03 -0.02 -0.07 0.01 -0.08 0.02 42 6 -0.02 -0.06 0.12 0.02 -0.05 0.11 0.05 -0.05 0.03 43 1 -0.09 0.16 0.14 -0.02 0.11 0.14 0.07 -0.05 0.04 44 1 0.00 -0.18 0.13 0.02 -0.09 0.11 0.04 -0.01 0.02 45 1 -0.10 -0.14 0.22 -0.01 -0.14 0.21 0.06 -0.06 0.04 46 6 -0.01 -0.02 0.00 0.01 -0.05 -0.05 0.10 0.05 0.02 47 6 0.02 0.04 0.00 -0.04 -0.04 -0.01 0.01 0.02 -0.01 48 6 0.00 0.02 0.03 0.04 -0.08 0.06 0.03 0.03 -0.05 49 6 0.00 0.03 0.02 0.06 -0.09 0.04 0.07 -0.01 -0.07 50 6 -0.04 -0.02 0.04 0.04 -0.07 -0.03 0.14 0.08 -0.11 51 1 -0.03 -0.04 -0.04 0.04 -0.06 -0.03 0.15 0.12 0.13 52 1 0.01 0.03 0.04 0.06 -0.13 0.06 -0.04 0.10 -0.10 53 1 -0.02 0.12 0.06 0.07 -0.04 0.08 0.11 -0.17 -0.12 54 1 -0.04 -0.02 0.04 0.08 -0.11 -0.04 0.17 0.12 -0.12 55 1 0.02 0.05 0.00 -0.01 0.01 -0.01 0.03 -0.05 -0.01 56 8 0.04 0.05 -0.01 -0.04 -0.08 -0.04 -0.06 -0.06 0.05 57 8 0.03 0.00 0.00 -0.05 -0.05 -0.05 -0.05 0.18 0.00 58 1 0.06 -0.01 -0.01 -0.07 0.00 -0.11 -0.13 0.19 0.04 59 8 0.01 0.05 0.05 0.14 0.04 0.15 -0.06 -0.04 0.08 60 1 0.01 0.07 0.06 0.09 0.14 0.16 0.00 -0.16 0.05 61 8 0.10 0.04 -0.09 0.14 -0.08 -0.05 -0.19 0.02 0.03 62 1 0.11 0.05 -0.09 0.17 -0.07 -0.08 -0.28 -0.09 0.01 63 6 -0.03 -0.09 -0.01 0.08 0.06 0.00 0.06 -0.02 0.02 64 8 0.04 0.03 0.06 -0.01 -0.01 -0.04 0.01 -0.04 0.01 65 8 -0.13 -0.25 -0.07 0.24 0.23 0.10 0.05 -0.08 0.03 66 6 0.01 -0.09 0.04 -0.03 0.13 -0.06 0.00 -0.03 0.01 67 1 -0.03 0.14 -0.07 -0.04 0.14 -0.04 0.03 -0.14 0.02 68 1 0.15 -0.18 0.27 0.02 0.17 -0.15 -0.09 -0.01 -0.07 69 1 -0.12 -0.33 -0.12 -0.07 0.18 0.01 0.05 0.06 0.06 70 19 0.13 0.03 -0.03 -0.14 -0.04 0.03 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 228.4639 238.4397 251.7745 Red. masses -- 5.1301 5.3647 5.4520 Frc consts -- 0.1578 0.1797 0.2036 IR Inten -- 2.7989 1.8030 2.9900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.03 -0.02 0.09 -0.01 -0.05 -0.03 0.02 2 6 0.06 0.09 -0.04 -0.04 0.02 0.00 -0.06 0.01 0.03 3 6 0.04 0.04 -0.04 -0.02 0.01 -0.03 -0.09 -0.02 0.01 4 6 0.04 0.05 -0.10 -0.01 0.04 -0.06 -0.10 0.02 0.02 5 6 0.08 0.06 -0.09 0.03 0.08 -0.06 -0.13 -0.07 0.04 6 1 0.06 0.07 0.04 -0.05 0.05 -0.06 -0.12 -0.03 -0.09 7 1 -0.04 0.08 -0.16 -0.05 0.03 -0.12 -0.03 -0.02 0.07 8 1 0.06 0.06 -0.10 -0.01 0.09 -0.09 -0.19 -0.09 0.06 9 1 0.09 0.09 -0.05 -0.08 0.01 0.07 -0.06 0.02 0.00 10 8 0.02 0.06 -0.04 0.02 0.10 0.00 0.04 -0.01 0.02 11 8 0.05 0.12 -0.03 -0.05 -0.04 -0.09 -0.10 0.05 -0.06 12 8 0.00 -0.13 -0.01 0.10 -0.11 0.00 0.20 -0.21 0.06 13 1 -0.07 -0.26 -0.06 0.05 -0.27 -0.11 0.18 -0.46 -0.20 14 8 -0.04 0.02 0.04 -0.04 0.04 0.02 0.00 0.28 0.12 15 1 0.04 0.02 0.14 0.01 0.07 0.10 -0.03 0.41 0.14 16 6 -0.07 -0.04 0.01 -0.04 0.00 0.04 0.00 0.01 -0.02 17 8 -0.02 -0.06 0.02 -0.01 -0.05 0.02 0.02 0.01 -0.02 18 8 -0.03 -0.08 0.02 0.01 -0.06 0.09 0.01 0.01 -0.07 19 6 -0.04 -0.06 0.22 -0.02 -0.05 0.16 0.01 0.02 -0.09 20 1 -0.10 -0.12 0.25 -0.07 -0.09 0.19 0.04 0.05 -0.11 21 1 -0.09 -0.11 0.29 -0.05 -0.08 0.19 0.02 0.03 -0.11 22 1 0.06 0.05 0.28 0.05 0.02 0.20 -0.04 -0.01 -0.12 23 6 0.08 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 0.02 24 6 0.02 0.00 0.02 -0.01 -0.03 0.00 0.04 0.00 -0.01 25 6 -0.02 0.01 0.01 0.02 -0.01 -0.02 0.04 0.00 -0.02 26 6 -0.02 0.02 0.00 0.03 -0.02 -0.04 0.02 0.01 0.00 27 6 0.05 0.05 -0.01 -0.02 -0.04 -0.08 -0.01 0.00 0.00 28 1 0.06 0.02 -0.03 0.05 0.04 0.05 -0.01 -0.01 0.01 29 1 0.02 -0.02 -0.04 -0.02 -0.01 0.00 0.02 0.00 0.00 30 1 -0.01 0.04 -0.01 0.02 -0.07 -0.02 0.03 0.05 -0.02 31 1 0.05 0.08 -0.01 0.01 -0.07 -0.09 0.04 -0.02 -0.03 32 1 -0.01 0.05 0.01 0.05 -0.11 0.04 0.03 -0.03 -0.03 33 8 0.11 0.00 -0.03 -0.16 -0.02 0.09 0.02 0.00 0.00 34 8 0.02 -0.04 0.04 0.00 0.01 -0.07 0.01 0.03 0.01 35 8 -0.08 0.10 -0.03 0.11 -0.04 0.04 0.03 -0.06 -0.03 36 1 -0.06 0.10 -0.09 0.08 -0.11 0.11 0.04 -0.01 -0.01 37 8 -0.09 0.02 -0.05 0.05 0.03 0.02 0.05 -0.04 -0.03 38 1 -0.13 0.01 -0.06 0.08 0.04 0.10 0.09 -0.02 -0.05 39 6 -0.02 -0.07 0.04 -0.01 0.02 -0.02 0.01 0.00 0.02 40 8 -0.14 -0.11 0.08 0.04 0.03 -0.03 -0.01 0.00 0.02 41 8 -0.01 -0.11 0.04 -0.01 0.04 -0.02 0.01 -0.01 0.02 42 6 0.09 -0.04 -0.02 -0.03 0.02 0.02 0.00 -0.01 -0.02 43 1 0.19 -0.19 -0.02 -0.06 0.08 0.02 0.02 -0.03 -0.02 44 1 0.07 0.15 -0.06 -0.02 -0.02 0.03 0.01 0.00 -0.03 45 1 0.20 -0.02 -0.06 -0.05 0.00 0.04 0.00 0.01 -0.03 46 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.01 0.03 0.03 47 6 -0.01 0.00 0.00 0.04 0.04 -0.02 -0.02 -0.03 0.02 48 6 0.00 -0.01 0.00 0.00 0.08 -0.07 0.00 -0.04 0.03 49 6 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 0.01 0.03 50 6 0.00 0.00 0.03 -0.01 0.01 -0.07 0.02 0.03 0.03 51 1 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.04 0.05 52 1 0.00 -0.01 0.00 -0.05 0.16 -0.08 0.02 -0.08 0.03 53 1 0.00 -0.01 0.00 -0.01 -0.01 -0.11 0.02 0.00 0.06 54 1 -0.02 0.00 0.04 -0.01 0.03 -0.07 0.03 0.02 0.02 55 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.01 0.02 56 8 0.01 0.02 0.01 -0.02 -0.02 -0.02 -0.01 -0.01 0.04 57 8 0.00 -0.01 0.00 0.03 0.16 0.06 -0.03 -0.08 -0.04 58 1 0.01 -0.02 -0.01 -0.05 0.16 0.13 0.02 -0.07 -0.08 59 8 0.01 0.02 0.03 -0.13 -0.09 -0.07 0.05 0.01 -0.01 60 1 0.00 0.03 0.03 -0.05 -0.25 -0.10 0.01 0.07 -0.02 61 8 -0.06 0.03 -0.04 0.04 -0.04 0.09 -0.02 0.03 0.00 62 1 -0.06 -0.01 -0.10 -0.01 0.01 0.30 0.00 0.01 -0.07 63 6 -0.01 0.00 -0.01 0.02 -0.02 0.02 -0.01 0.01 -0.01 64 8 0.00 0.01 0.00 0.01 -0.02 0.02 0.00 0.01 -0.01 65 8 -0.04 -0.03 -0.02 0.04 -0.05 0.04 -0.05 0.00 -0.04 66 6 -0.01 0.00 -0.01 0.03 -0.05 0.04 -0.03 0.03 -0.03 67 1 -0.01 0.03 -0.02 0.03 -0.09 0.06 -0.02 0.05 -0.06 68 1 0.01 -0.01 0.02 0.00 -0.05 0.04 -0.02 0.03 -0.04 69 1 -0.03 -0.02 -0.02 0.07 -0.04 0.03 -0.06 0.03 -0.02 70 19 0.04 0.02 -0.02 0.01 0.00 -0.02 0.01 0.00 0.01 37 38 39 A A A Frequencies -- 257.6821 266.0906 280.6981 Red. masses -- 6.2257 4.5907 6.0757 Frc consts -- 0.2436 0.1915 0.2821 IR Inten -- 13.3384 7.4640 17.0562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.01 -0.02 -0.01 -0.01 -0.02 -0.03 0.01 2 6 0.02 0.01 0.02 0.02 0.02 0.00 0.03 0.02 0.02 3 6 0.00 0.00 0.03 0.01 0.01 0.00 0.03 0.00 0.02 4 6 -0.02 0.00 0.04 -0.01 0.02 0.00 0.02 0.00 0.02 5 6 -0.05 -0.06 0.04 -0.02 -0.01 0.00 0.01 -0.01 0.01 6 1 0.02 -0.02 0.04 0.02 0.01 0.02 0.04 0.00 0.04 7 1 0.02 0.00 0.08 -0.01 0.03 0.01 0.02 0.01 0.02 8 1 -0.03 -0.07 0.07 -0.04 -0.02 0.02 0.05 -0.01 0.02 9 1 0.06 0.03 -0.05 0.02 0.02 -0.02 0.07 0.03 -0.03 10 8 -0.03 -0.07 0.02 0.02 0.00 -0.01 -0.05 -0.04 0.02 11 8 0.03 0.06 0.09 0.03 0.01 0.01 0.03 0.07 0.08 12 8 0.01 -0.04 0.04 0.00 -0.03 0.01 -0.01 0.01 0.02 13 1 0.02 -0.07 0.00 -0.03 -0.07 0.00 0.00 0.04 0.04 14 8 0.02 0.08 0.05 0.00 0.04 0.02 0.02 -0.02 0.01 15 1 0.00 0.11 0.04 0.00 0.06 0.04 0.02 -0.05 -0.01 16 6 0.00 -0.01 -0.04 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 17 8 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 0.00 18 8 -0.01 0.02 -0.12 -0.01 -0.01 -0.04 -0.01 0.01 -0.05 19 6 0.01 0.03 -0.12 0.00 0.00 -0.01 0.00 0.01 -0.04 20 1 0.05 0.07 -0.14 0.00 0.00 -0.01 0.02 0.02 -0.05 21 1 0.03 0.05 -0.15 0.00 0.00 0.00 0.01 0.02 -0.06 22 1 -0.04 -0.02 -0.15 0.00 0.01 0.00 -0.02 -0.01 -0.06 23 6 0.03 0.00 -0.02 0.01 0.01 0.00 0.02 0.04 0.05 24 6 -0.04 -0.01 0.00 0.00 0.02 0.00 0.01 0.01 -0.02 25 6 -0.03 0.02 -0.02 0.01 0.00 0.03 0.01 0.04 -0.09 26 6 -0.03 0.04 -0.01 0.03 -0.01 0.02 -0.02 0.13 -0.08 27 6 0.00 0.06 0.05 0.02 -0.01 0.02 -0.02 0.11 0.02 28 1 -0.05 -0.05 -0.06 0.01 0.01 0.00 0.12 -0.01 0.15 29 1 -0.01 -0.01 -0.07 0.02 0.02 0.05 -0.10 0.03 -0.05 30 1 -0.08 0.06 -0.03 0.04 0.01 0.01 -0.09 0.13 -0.10 31 1 -0.04 0.09 0.08 0.02 -0.02 0.02 -0.06 0.16 0.05 32 1 -0.12 0.07 -0.06 0.00 0.02 0.01 0.07 -0.13 0.00 33 8 0.15 0.00 -0.10 0.00 0.01 0.00 -0.16 0.07 0.16 34 8 -0.03 -0.15 0.04 0.00 0.02 -0.02 0.01 0.03 -0.04 35 8 0.03 0.16 0.03 0.01 -0.02 0.02 0.11 -0.12 -0.03 36 1 -0.02 -0.01 0.01 0.00 -0.04 0.01 0.08 -0.12 0.08 37 8 -0.01 0.05 0.00 0.05 -0.04 0.01 -0.02 0.19 -0.05 38 1 -0.01 0.05 0.02 0.04 -0.04 -0.05 0.05 0.21 0.11 39 6 0.00 -0.03 -0.01 0.00 0.01 0.01 -0.01 -0.08 -0.09 40 8 -0.04 -0.06 0.01 0.00 0.01 0.01 -0.03 -0.13 -0.06 41 8 -0.01 -0.06 -0.01 0.01 0.01 0.01 -0.03 -0.22 -0.09 42 6 0.04 -0.03 0.01 -0.01 0.01 -0.01 0.09 0.00 0.18 43 1 0.07 -0.05 0.02 -0.01 0.00 -0.01 0.12 0.15 0.23 44 1 0.03 0.04 -0.01 -0.01 -0.01 -0.01 0.07 0.16 0.16 45 1 0.07 -0.04 0.02 -0.01 0.02 -0.02 0.18 -0.15 0.31 46 6 -0.08 -0.07 -0.05 -0.01 -0.01 -0.11 -0.01 0.02 0.00 47 6 0.06 0.06 -0.04 -0.11 0.04 -0.06 -0.03 -0.01 0.01 48 6 0.02 0.07 -0.07 -0.09 0.04 -0.06 -0.03 0.00 0.01 49 6 -0.01 -0.01 -0.05 -0.04 -0.03 -0.08 0.00 0.01 0.02 50 6 -0.08 -0.09 0.00 -0.03 -0.02 -0.08 0.01 0.02 -0.03 51 1 -0.11 -0.10 -0.12 -0.03 -0.02 -0.14 -0.01 0.05 0.01 52 1 -0.03 0.18 -0.05 -0.09 0.01 -0.09 -0.01 -0.05 0.01 53 1 -0.07 0.03 -0.11 -0.03 -0.05 -0.08 0.02 0.01 0.04 54 1 -0.14 -0.10 0.02 -0.07 -0.02 -0.07 0.04 0.02 -0.04 55 1 -0.03 0.02 -0.03 -0.16 0.03 -0.06 -0.02 0.02 0.01 56 8 0.01 0.00 -0.07 0.02 0.10 -0.13 -0.01 0.01 0.00 57 8 0.09 0.17 0.11 -0.02 -0.07 0.01 -0.02 -0.10 -0.02 58 1 -0.04 0.18 0.18 0.03 -0.12 0.04 0.06 -0.12 -0.05 59 8 -0.13 -0.12 -0.07 0.01 0.20 0.07 0.01 0.04 -0.06 60 1 -0.03 -0.30 -0.10 -0.05 0.35 0.19 -0.02 0.10 -0.05 61 8 0.10 -0.08 0.07 -0.06 -0.04 -0.06 0.05 -0.01 0.06 62 1 0.05 0.00 0.32 -0.01 -0.03 -0.15 0.08 0.04 0.10 63 6 -0.03 0.00 0.00 -0.01 -0.03 0.03 -0.03 0.01 0.01 64 8 -0.01 0.01 0.01 -0.03 -0.03 0.05 -0.01 0.01 0.01 65 8 0.04 0.09 0.05 0.11 -0.04 0.14 -0.04 0.00 0.00 66 6 0.03 -0.02 0.05 0.11 -0.17 0.18 0.01 -0.03 0.03 67 1 0.02 -0.01 0.08 0.11 -0.29 0.31 0.01 -0.06 0.05 68 1 0.05 -0.03 0.07 0.04 -0.19 0.21 -0.01 -0.04 0.04 69 1 0.07 -0.04 0.01 0.32 -0.13 0.11 0.05 -0.03 0.01 70 19 -0.03 0.00 0.02 -0.02 -0.01 0.00 0.02 0.00 -0.01 40 41 42 A A A Frequencies -- 289.0888 297.9256 303.1506 Red. masses -- 6.5821 7.1895 3.7541 Frc consts -- 0.3241 0.3760 0.2033 IR Inten -- 2.0992 3.7715 12.2883 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 0.04 0.04 0.00 0.02 -0.03 0.00 0.00 2 6 -0.15 -0.06 0.00 -0.03 0.02 -0.02 -0.02 -0.04 0.02 3 6 -0.13 -0.10 -0.05 -0.05 -0.05 -0.04 0.01 0.01 0.02 4 6 -0.05 -0.11 0.01 -0.02 -0.06 0.00 0.00 0.02 0.01 5 6 0.05 0.00 0.00 0.04 -0.02 -0.01 -0.02 0.01 0.01 6 1 -0.18 -0.13 -0.19 -0.06 -0.08 -0.08 0.00 0.03 0.03 7 1 -0.01 -0.20 0.00 0.00 -0.10 -0.01 0.00 0.02 0.02 8 1 0.13 0.06 -0.11 0.08 0.01 -0.05 -0.02 0.01 0.02 9 1 -0.07 -0.06 0.07 0.10 0.03 -0.03 -0.10 -0.04 0.04 10 8 -0.13 -0.01 0.02 -0.06 -0.02 -0.01 -0.02 0.00 0.02 11 8 -0.21 0.05 -0.11 -0.10 0.18 -0.04 0.04 -0.13 0.03 12 8 0.04 0.04 -0.08 0.00 0.01 -0.05 0.01 0.00 0.03 13 1 0.19 0.18 -0.11 0.09 0.11 -0.06 -0.04 -0.06 0.03 14 8 0.02 -0.04 -0.08 0.02 -0.01 -0.03 0.00 0.00 0.01 15 1 -0.07 -0.08 -0.20 -0.03 -0.06 -0.11 0.01 0.02 0.03 16 6 0.08 0.04 0.10 0.04 0.01 0.04 -0.01 0.00 -0.01 17 8 0.00 0.02 0.07 0.00 0.01 0.03 0.00 0.00 -0.01 18 8 0.05 0.04 0.25 0.02 0.02 0.10 0.00 -0.01 -0.03 19 6 0.02 0.02 0.00 0.01 0.01 -0.01 0.00 0.00 -0.02 20 1 0.04 0.03 -0.01 0.03 0.02 -0.02 0.01 0.00 -0.02 21 1 0.04 0.04 -0.03 0.02 0.02 -0.02 0.01 0.00 -0.02 22 1 -0.01 -0.03 -0.02 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 23 6 0.02 -0.01 0.01 0.02 0.02 0.03 0.01 -0.02 -0.01 24 6 0.05 0.01 -0.03 -0.02 0.01 0.00 0.00 -0.01 -0.01 25 6 0.02 0.03 -0.02 0.04 0.01 -0.04 0.01 -0.01 -0.02 26 6 0.00 0.06 -0.03 0.01 0.06 0.02 0.00 0.01 -0.08 27 6 -0.04 0.04 -0.01 -0.01 0.07 0.06 0.00 -0.02 -0.05 28 1 -0.06 -0.05 -0.03 0.01 -0.02 0.04 -0.02 -0.01 -0.04 29 1 -0.02 0.00 -0.02 0.02 0.02 -0.02 0.00 -0.03 -0.04 30 1 0.00 0.09 -0.05 -0.02 0.16 -0.03 0.01 -0.05 -0.05 31 1 0.06 0.04 -0.09 0.03 0.05 0.02 -0.02 0.02 -0.04 32 1 0.02 0.07 -0.03 -0.12 -0.07 -0.09 -0.02 -0.01 -0.02 33 8 0.14 0.00 -0.08 0.03 0.04 0.01 0.03 -0.04 -0.04 34 8 0.07 -0.06 -0.04 -0.14 0.11 0.16 -0.02 0.04 0.00 35 8 0.09 0.06 0.04 -0.04 -0.14 -0.11 0.06 0.04 0.02 36 1 0.05 -0.03 0.07 0.00 -0.03 -0.13 0.05 0.02 0.05 37 8 -0.01 0.05 -0.05 0.12 -0.07 -0.03 -0.15 0.17 -0.07 38 1 0.17 0.11 0.14 0.14 -0.06 -0.18 0.30 0.31 0.63 39 6 0.03 -0.03 0.05 0.01 -0.02 0.00 0.03 -0.01 0.06 40 8 -0.01 -0.04 0.06 -0.02 -0.03 0.01 0.03 -0.02 0.07 41 8 0.03 -0.05 0.06 0.01 -0.08 0.01 0.02 0.03 0.07 42 6 0.02 -0.07 -0.04 0.03 -0.01 0.03 0.00 -0.09 -0.08 43 1 0.05 -0.16 -0.05 0.05 -0.01 0.04 0.01 -0.20 -0.10 44 1 0.03 -0.07 -0.06 0.02 0.03 0.01 0.01 -0.15 -0.08 45 1 0.01 -0.01 -0.10 0.04 -0.03 0.04 -0.04 0.00 -0.17 46 6 -0.04 0.03 -0.01 0.06 -0.07 -0.03 0.06 0.00 0.00 47 6 -0.03 -0.01 -0.01 -0.02 0.05 0.01 -0.04 0.01 0.03 48 6 -0.02 0.00 -0.03 -0.04 0.02 0.03 -0.05 0.02 0.02 49 6 0.02 0.00 -0.03 -0.10 0.01 0.04 -0.03 0.03 0.02 50 6 0.03 0.01 -0.04 -0.11 -0.04 0.10 -0.01 0.03 0.00 51 1 -0.06 0.08 -0.02 0.09 -0.21 -0.06 0.09 -0.05 0.02 52 1 -0.02 -0.03 -0.06 -0.02 0.05 0.08 -0.04 -0.01 0.02 53 1 0.04 -0.06 -0.03 -0.14 0.14 0.06 -0.02 0.05 0.05 54 1 0.03 0.01 -0.04 -0.17 -0.06 0.11 -0.01 0.05 0.01 55 1 -0.05 0.00 -0.01 -0.01 0.04 0.01 0.00 0.02 0.02 56 8 0.00 0.03 -0.03 -0.01 0.01 -0.01 -0.01 0.02 0.02 57 8 0.00 -0.09 0.00 -0.06 0.15 0.00 -0.06 -0.01 -0.03 58 1 0.06 -0.12 0.00 -0.16 0.21 -0.02 -0.04 0.00 -0.07 59 8 0.00 0.03 -0.04 -0.06 0.01 -0.01 -0.03 0.05 -0.05 60 1 -0.02 0.07 -0.01 -0.05 -0.02 -0.04 -0.05 0.09 -0.04 61 8 0.00 -0.04 0.07 0.05 0.03 -0.11 0.01 0.03 0.01 62 1 0.01 -0.01 0.10 0.06 0.05 -0.11 0.05 0.06 -0.01 63 6 -0.07 0.03 0.01 0.15 -0.07 -0.03 0.09 -0.03 -0.01 64 8 -0.04 0.03 0.01 0.06 -0.06 -0.01 0.03 -0.04 0.00 65 8 -0.07 0.07 0.01 0.21 -0.18 0.05 0.10 -0.10 0.02 66 6 0.03 -0.06 0.07 -0.01 0.05 -0.08 0.00 0.02 -0.04 67 1 0.02 -0.11 0.13 -0.01 0.12 -0.14 0.00 0.04 -0.08 68 1 -0.01 -0.07 0.10 0.04 0.07 -0.12 0.01 0.03 -0.07 69 1 0.12 -0.05 0.03 -0.12 0.05 -0.03 -0.06 0.03 -0.01 70 19 0.02 0.01 -0.01 -0.03 -0.01 0.00 -0.02 0.00 0.00 43 44 45 A A A Frequencies -- 311.8788 322.2388 333.1645 Red. masses -- 1.4636 3.8313 5.5533 Frc consts -- 0.0839 0.2344 0.3632 IR Inten -- 80.9929 22.3780 19.0440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 2 6 0.00 0.00 0.00 0.05 0.06 0.00 -0.01 -0.01 0.01 3 6 0.00 0.00 0.00 0.03 0.01 0.02 0.01 0.01 0.02 4 6 0.00 0.00 0.00 0.04 0.01 0.00 0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.04 0.00 -0.01 0.01 0.01 0.00 6 1 0.00 0.00 0.00 0.04 0.01 0.04 0.00 0.02 0.02 7 1 0.00 0.00 0.00 0.02 0.01 -0.02 0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.05 -0.01 0.00 0.03 0.01 0.01 9 1 0.00 0.00 0.00 0.14 0.07 -0.05 -0.01 -0.01 0.01 10 8 0.00 0.00 0.00 0.04 -0.01 0.00 -0.02 0.00 0.01 11 8 0.00 0.01 0.00 -0.02 0.18 -0.01 0.00 -0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.02 0.01 0.01 0.01 0.03 13 1 -0.01 -0.01 0.00 0.01 0.05 0.04 0.01 0.00 0.03 14 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.01 -0.02 0.00 15 1 0.00 0.01 0.00 0.03 -0.05 0.02 0.02 0.01 0.03 16 6 0.00 0.00 0.00 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 17 8 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.02 -0.01 -0.07 -0.01 0.00 -0.03 19 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 20 1 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 -0.01 23 6 0.00 0.01 0.00 -0.03 -0.03 0.00 0.00 -0.01 0.00 24 6 -0.01 0.01 0.01 -0.02 0.02 -0.02 -0.02 0.07 -0.02 25 6 0.00 0.01 0.01 -0.05 0.02 -0.01 0.03 0.06 -0.03 26 6 0.01 0.00 -0.01 -0.06 0.00 0.04 0.02 0.06 -0.03 27 6 0.00 0.00 0.01 -0.06 0.02 0.05 -0.01 0.02 -0.02 28 1 0.00 0.00 0.01 -0.02 -0.04 0.01 0.03 -0.02 0.02 29 1 0.01 0.03 0.04 0.00 0.03 -0.02 -0.02 0.07 0.01 30 1 0.04 0.03 -0.02 -0.07 0.08 -0.01 0.03 0.05 -0.02 31 1 0.01 -0.01 0.00 -0.08 0.00 0.07 -0.02 0.02 -0.02 32 1 -0.02 0.01 0.00 0.03 0.00 0.02 -0.04 -0.01 -0.05 33 8 0.00 0.01 0.01 -0.08 -0.01 0.02 -0.08 0.05 0.01 34 8 0.00 -0.02 0.03 0.00 0.03 -0.08 -0.11 0.22 0.04 35 8 -0.01 -0.03 0.01 -0.08 0.01 -0.04 0.03 -0.08 -0.05 36 1 0.00 0.01 0.02 -0.07 0.00 -0.07 0.03 -0.08 -0.03 37 8 0.01 -0.03 -0.05 0.04 -0.14 -0.01 0.00 0.10 -0.02 38 1 0.69 0.21 0.62 0.57 0.05 0.36 -0.29 0.00 -0.26 39 6 -0.01 0.00 -0.02 0.01 -0.01 0.05 0.04 -0.03 0.07 40 8 -0.01 0.01 -0.02 0.04 -0.02 0.07 0.06 -0.08 0.11 41 8 -0.01 -0.01 -0.02 0.01 0.08 0.06 0.01 0.07 0.09 42 6 0.00 0.03 0.02 0.00 -0.10 -0.07 0.03 -0.20 -0.09 43 1 0.00 0.06 0.03 0.00 -0.20 -0.10 0.04 -0.36 -0.14 44 1 0.00 0.05 0.03 0.01 -0.17 -0.08 0.05 -0.28 -0.11 45 1 0.01 0.00 0.05 -0.05 0.00 -0.16 -0.03 -0.05 -0.23 46 6 -0.02 -0.01 0.00 0.00 0.01 -0.01 -0.04 -0.01 -0.05 47 6 0.03 0.00 -0.02 -0.01 0.00 0.03 0.06 -0.02 -0.06 48 6 0.03 -0.02 -0.02 -0.02 0.02 0.04 0.09 -0.07 -0.01 49 6 0.01 -0.02 -0.02 0.02 0.02 0.05 0.00 -0.07 -0.01 50 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 -0.03 -0.02 0.01 51 1 -0.03 0.00 -0.01 0.01 0.04 0.01 -0.06 0.03 -0.06 52 1 0.02 0.01 -0.02 0.00 -0.02 0.05 0.08 -0.01 0.02 53 1 -0.01 -0.02 -0.05 0.04 0.03 0.09 -0.05 -0.03 -0.05 54 1 -0.02 -0.02 0.02 0.07 0.00 -0.07 -0.02 -0.09 0.00 55 1 0.01 -0.03 -0.02 0.00 0.06 0.03 0.00 -0.03 -0.05 56 8 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.07 -0.07 57 8 0.03 0.04 0.02 -0.01 -0.06 -0.02 0.08 0.08 0.05 58 1 0.00 0.03 0.05 0.04 -0.06 -0.07 -0.05 0.11 0.09 59 8 0.02 -0.02 0.07 -0.01 0.00 -0.09 0.07 -0.09 0.13 60 1 0.04 -0.05 0.09 -0.03 0.02 -0.12 0.11 -0.15 0.15 61 8 -0.06 0.01 -0.06 0.12 -0.02 0.11 0.00 -0.05 -0.10 62 1 -0.06 -0.04 -0.15 0.14 0.07 0.25 -0.01 -0.09 -0.16 63 6 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.08 0.02 0.00 64 8 0.00 0.01 0.00 -0.01 0.01 0.00 -0.05 0.04 0.00 65 8 -0.03 0.03 -0.01 -0.01 0.01 0.00 -0.09 0.07 -0.02 66 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.01 -0.03 0.06 67 1 0.00 0.00 0.01 0.01 -0.04 0.04 0.00 -0.07 0.11 68 1 0.00 0.00 0.01 -0.01 -0.02 0.03 -0.02 -0.05 0.10 69 1 0.00 0.00 0.00 0.04 -0.02 0.01 0.09 -0.04 0.02 70 19 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 341.7644 351.3395 368.9008 Red. masses -- 5.7183 6.7553 1.5537 Frc consts -- 0.3935 0.4913 0.1246 IR Inten -- 3.2291 9.2391 37.3083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.01 -0.04 0.03 -0.03 0.00 0.02 -0.01 2 6 0.01 0.03 0.04 -0.10 -0.08 0.08 0.01 -0.03 0.00 3 6 0.01 0.00 0.08 -0.04 0.00 0.19 -0.01 -0.05 0.00 4 6 0.06 0.00 0.03 0.07 0.01 0.07 0.00 -0.05 0.00 5 6 0.07 0.04 0.00 0.10 0.12 -0.01 -0.03 0.00 -0.01 6 1 -0.01 0.03 0.06 -0.13 0.09 0.10 0.00 -0.09 -0.04 7 1 0.04 -0.03 -0.01 0.05 -0.10 -0.04 0.02 -0.11 -0.01 8 1 0.15 0.05 0.00 0.17 0.12 0.01 -0.04 0.01 -0.04 9 1 0.11 0.04 0.01 -0.14 -0.09 0.14 0.02 -0.04 0.05 10 8 -0.05 -0.02 0.03 0.03 0.04 0.07 0.03 0.03 0.00 11 8 -0.08 0.18 -0.05 -0.18 -0.05 -0.17 0.00 -0.03 0.01 12 8 0.05 0.04 0.08 0.12 0.12 0.20 0.01 0.07 -0.03 13 1 0.12 0.12 0.08 0.19 0.18 0.17 -0.40 -0.30 0.10 14 8 0.04 -0.08 0.01 0.04 -0.13 0.00 0.02 -0.02 -0.01 15 1 0.06 -0.08 0.04 0.09 0.07 0.17 0.11 0.62 0.43 16 6 -0.04 -0.02 -0.03 -0.07 -0.02 -0.10 -0.01 0.01 -0.01 17 8 -0.01 -0.01 -0.02 -0.04 -0.03 -0.10 0.00 0.00 -0.02 18 8 -0.02 -0.02 -0.12 -0.03 -0.04 -0.20 0.01 0.00 0.00 19 6 -0.01 -0.01 -0.02 -0.04 -0.06 0.04 0.00 -0.01 0.01 20 1 -0.01 -0.01 -0.02 -0.11 -0.11 0.08 -0.02 -0.02 0.02 21 1 -0.01 -0.01 -0.02 -0.06 -0.08 0.06 -0.01 -0.01 0.02 22 1 -0.01 -0.01 -0.02 0.05 0.00 0.08 0.01 0.01 0.02 23 6 -0.04 -0.03 -0.04 0.03 0.02 0.04 0.01 0.02 0.01 24 6 -0.03 -0.09 0.00 0.05 0.04 0.00 -0.02 0.04 -0.01 25 6 -0.01 -0.04 -0.02 0.03 0.02 0.01 -0.03 0.03 -0.01 26 6 -0.02 0.05 -0.05 0.03 -0.01 0.02 -0.01 0.01 -0.01 27 6 -0.08 0.04 -0.01 0.01 -0.03 -0.05 0.00 0.01 0.00 28 1 -0.05 -0.06 -0.04 0.00 0.03 0.01 0.01 0.01 0.02 29 1 -0.14 -0.10 -0.03 0.07 0.03 0.01 -0.05 0.05 0.02 30 1 -0.10 0.07 -0.07 0.08 -0.02 0.04 -0.01 0.00 -0.01 31 1 -0.09 0.01 0.01 0.15 -0.04 -0.17 0.00 0.04 -0.02 32 1 -0.01 -0.07 0.02 0.00 0.05 -0.03 -0.03 0.05 -0.02 33 8 -0.05 -0.09 -0.01 0.11 0.04 -0.03 0.01 0.05 0.00 34 8 0.01 -0.14 -0.03 0.02 0.04 0.06 0.00 -0.03 -0.01 35 8 0.18 0.03 0.14 -0.05 -0.02 -0.06 -0.02 -0.02 0.00 36 1 0.12 -0.02 0.28 -0.03 0.01 -0.12 -0.03 -0.03 0.01 37 8 0.11 0.02 0.03 -0.03 -0.01 -0.03 0.03 -0.01 0.01 38 1 -0.10 -0.04 -0.25 -0.07 -0.02 -0.05 0.02 -0.01 -0.04 39 6 -0.01 0.00 -0.01 0.01 0.01 0.01 0.01 -0.01 0.01 40 8 0.00 -0.04 0.02 -0.03 0.05 -0.03 0.01 -0.01 0.01 41 8 -0.04 0.09 0.00 0.04 -0.12 0.00 0.00 -0.02 0.01 42 6 0.01 -0.07 -0.04 -0.01 0.09 0.05 0.01 -0.02 0.00 43 1 0.01 -0.13 -0.06 0.00 0.16 0.07 0.02 -0.04 0.00 44 1 0.01 -0.08 -0.05 -0.02 0.13 0.05 0.01 -0.03 -0.01 45 1 0.00 -0.02 -0.09 0.01 0.04 0.11 0.01 -0.01 -0.01 46 6 0.02 -0.01 0.08 0.00 0.01 -0.04 0.00 -0.01 0.03 47 6 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 48 6 -0.01 0.02 -0.07 0.00 -0.02 0.03 -0.01 0.02 -0.03 49 6 -0.01 0.01 -0.08 0.00 -0.01 0.04 -0.01 -0.01 -0.03 50 6 -0.02 0.02 0.01 0.01 -0.01 0.02 -0.01 0.00 0.00 51 1 0.02 -0.03 0.07 -0.01 0.01 -0.05 0.00 -0.01 0.03 52 1 -0.05 0.04 -0.11 0.02 -0.03 0.04 -0.02 0.03 -0.04 53 1 -0.03 -0.04 -0.14 0.01 0.01 0.06 -0.02 0.00 -0.05 54 1 -0.03 0.11 0.02 -0.01 -0.06 0.02 -0.02 0.03 0.00 55 1 0.05 -0.11 -0.01 -0.05 0.05 0.01 0.02 -0.04 -0.01 56 8 0.03 0.01 0.08 -0.01 0.02 -0.04 0.00 0.00 0.03 57 8 0.02 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.01 58 1 0.11 -0.13 0.12 -0.12 0.12 -0.10 0.12 -0.13 0.11 59 8 0.00 0.07 0.09 0.00 -0.04 -0.05 -0.01 0.04 0.01 60 1 0.00 0.09 0.15 0.00 -0.05 -0.07 -0.02 0.04 -0.01 61 8 -0.14 0.04 -0.07 0.03 -0.01 0.02 0.02 -0.03 0.00 62 1 -0.14 -0.04 -0.21 0.03 0.01 0.04 -0.01 -0.01 0.08 63 6 0.05 -0.01 0.02 -0.02 0.01 -0.02 0.01 -0.01 0.01 64 8 0.06 -0.04 0.00 -0.03 0.02 0.00 0.02 -0.02 0.01 65 8 0.01 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 66 6 -0.02 0.05 -0.08 0.01 -0.02 0.04 -0.01 0.02 -0.02 67 1 -0.01 0.10 -0.15 0.01 -0.05 0.08 -0.01 0.03 -0.05 68 1 0.01 0.07 -0.12 0.00 -0.04 0.06 0.00 0.02 -0.04 69 1 -0.14 0.05 -0.02 0.07 -0.03 0.01 -0.05 0.02 0.00 70 19 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 370.7190 377.3496 389.7537 Red. masses -- 2.3646 3.9027 4.9225 Frc consts -- 0.1915 0.3274 0.4406 IR Inten -- 8.5579 10.1675 7.1537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.08 0.01 -0.05 -0.17 0.01 0.09 2 6 0.02 0.00 0.00 -0.03 -0.04 0.02 -0.02 0.00 -0.04 3 6 0.01 -0.03 -0.01 -0.03 0.02 0.02 0.07 0.05 -0.03 4 6 0.01 -0.03 0.00 -0.05 0.02 -0.01 0.12 0.05 0.02 5 6 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.06 0.06 6 1 0.02 -0.05 -0.02 -0.04 0.02 0.01 0.04 0.15 0.02 7 1 0.02 -0.05 0.00 -0.06 0.03 -0.02 0.09 0.14 0.05 8 1 -0.01 0.01 -0.02 -0.03 -0.03 0.02 -0.04 0.07 0.03 9 1 0.05 0.00 0.02 -0.10 -0.05 0.02 -0.06 -0.01 0.02 10 8 -0.02 0.01 0.00 0.10 0.00 0.01 -0.16 0.03 -0.03 11 8 0.01 0.03 0.00 0.01 -0.11 0.04 0.00 -0.05 -0.12 12 8 0.00 0.03 -0.03 0.00 -0.01 0.03 -0.01 -0.09 0.00 13 1 -0.25 -0.20 0.05 0.37 0.35 -0.07 -0.08 -0.19 -0.03 14 8 0.02 -0.02 0.00 -0.04 0.07 0.00 0.05 -0.08 0.07 15 1 0.08 0.32 0.24 -0.13 -0.32 -0.30 0.10 -0.36 -0.02 16 6 -0.01 0.00 0.01 0.01 0.00 -0.05 -0.05 -0.01 0.11 17 8 0.01 0.00 0.02 -0.03 -0.01 -0.08 0.06 0.00 0.17 18 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.05 19 6 0.01 0.01 -0.01 -0.03 -0.03 0.06 0.05 0.06 -0.11 20 1 0.02 0.02 -0.02 -0.09 -0.09 0.10 0.19 0.18 -0.20 21 1 0.01 0.01 -0.02 -0.05 -0.06 0.09 0.09 0.11 -0.17 22 1 -0.02 -0.01 -0.02 0.07 0.03 0.10 -0.16 -0.07 -0.21 23 6 -0.01 -0.01 -0.02 0.01 0.04 0.03 0.08 0.05 -0.02 24 6 0.00 -0.02 0.01 -0.07 0.11 -0.05 -0.04 0.09 -0.02 25 6 -0.01 -0.01 0.00 -0.11 0.09 -0.02 -0.05 0.06 0.02 26 6 0.00 0.01 -0.01 -0.03 0.03 -0.05 0.03 -0.04 -0.02 27 6 -0.01 0.01 -0.01 -0.02 0.02 0.00 0.07 -0.04 -0.11 28 1 0.00 -0.01 -0.01 0.03 0.01 0.06 0.16 0.10 0.02 29 1 -0.04 -0.03 0.00 -0.17 0.15 0.08 -0.02 0.13 0.09 30 1 -0.01 0.01 -0.01 -0.04 0.01 -0.04 0.09 -0.10 0.02 31 1 -0.02 0.00 0.00 -0.02 0.11 -0.03 0.14 0.00 -0.17 32 1 0.02 -0.01 0.02 -0.08 0.14 -0.05 -0.04 0.11 -0.01 33 8 -0.02 -0.02 0.01 0.01 0.16 0.00 0.00 0.13 0.03 34 8 0.03 -0.05 -0.02 0.01 -0.16 -0.05 0.02 -0.09 -0.02 35 8 0.03 0.01 0.04 -0.02 -0.05 0.04 -0.09 -0.04 -0.02 36 1 0.04 0.11 0.10 -0.03 0.03 0.15 -0.07 0.03 -0.02 37 8 0.02 0.01 0.01 0.12 0.00 0.04 0.05 -0.03 0.02 38 1 -0.02 0.00 -0.04 0.08 -0.01 -0.12 0.04 -0.04 -0.03 39 6 -0.01 0.00 -0.02 0.03 -0.02 0.02 0.02 0.00 -0.01 40 8 0.00 -0.01 0.00 0.03 -0.04 0.04 0.00 -0.02 0.02 41 8 -0.02 0.03 -0.01 0.02 -0.01 0.02 -0.01 0.02 0.01 42 6 0.00 -0.01 -0.01 0.03 -0.09 -0.01 0.01 -0.03 -0.01 43 1 0.01 -0.02 -0.01 0.03 -0.13 -0.02 0.02 -0.06 -0.01 44 1 0.00 -0.01 -0.01 0.03 -0.11 -0.02 0.01 -0.03 -0.01 45 1 0.01 -0.01 -0.01 0.00 -0.04 -0.05 0.01 -0.01 -0.03 46 6 -0.01 0.00 -0.08 -0.03 -0.03 -0.01 -0.02 -0.02 0.00 47 6 -0.01 0.01 0.03 0.01 0.02 0.02 0.01 0.01 0.01 48 6 0.03 -0.04 0.10 0.00 0.01 0.04 -0.01 0.02 0.01 49 6 0.02 0.04 0.10 0.00 0.03 0.04 0.00 0.01 0.01 50 6 0.02 0.00 0.00 -0.02 -0.02 0.00 -0.01 -0.02 0.00 51 1 -0.02 -0.02 -0.10 -0.03 -0.05 -0.03 -0.02 -0.02 0.00 52 1 0.06 -0.06 0.13 0.01 0.01 0.06 -0.01 0.02 0.02 53 1 0.06 0.04 0.16 0.01 0.04 0.07 0.01 0.02 0.02 54 1 0.07 -0.10 -0.02 0.03 -0.04 -0.01 0.01 -0.02 -0.01 55 1 -0.05 0.14 0.04 0.01 0.06 0.02 0.02 0.02 0.00 56 8 0.00 0.00 -0.08 0.00 0.00 -0.01 -0.01 -0.01 0.00 57 8 -0.02 -0.01 0.02 0.01 -0.01 0.00 0.01 -0.01 -0.01 58 1 -0.32 0.38 -0.34 -0.01 0.04 -0.06 0.13 -0.13 0.09 59 8 0.03 -0.09 -0.05 -0.01 -0.01 -0.02 -0.01 0.02 -0.02 60 1 0.04 -0.09 0.02 -0.01 0.00 -0.02 -0.02 0.01 -0.06 61 8 -0.07 0.13 -0.01 -0.05 0.08 -0.01 0.00 0.02 0.01 62 1 -0.02 0.05 -0.25 -0.05 0.03 -0.09 -0.03 0.01 0.06 63 6 -0.01 0.01 -0.03 0.01 -0.01 0.00 0.00 -0.01 0.00 64 8 -0.04 0.03 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 65 8 0.04 -0.02 0.02 0.02 -0.01 0.01 0.01 0.00 0.00 66 6 0.02 -0.03 0.04 0.00 0.01 -0.02 0.00 0.01 -0.01 67 1 0.01 -0.06 0.09 0.00 0.02 -0.03 0.00 0.02 -0.03 68 1 0.01 -0.05 0.08 0.02 0.01 -0.02 0.01 0.01 -0.02 69 1 0.10 -0.04 -0.01 -0.02 0.01 -0.01 -0.02 0.01 0.00 70 19 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 392.7984 399.3497 411.0413 Red. masses -- 2.9017 2.6907 3.3138 Frc consts -- 0.2638 0.2528 0.3299 IR Inten -- 18.2918 28.7357 45.1083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.08 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 2 6 0.04 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.01 0.01 3 6 -0.01 -0.14 -0.05 0.00 0.00 0.00 -0.03 -0.03 0.04 4 6 0.03 -0.14 0.01 0.00 0.00 0.00 -0.04 -0.02 0.02 5 6 -0.04 0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.01 -0.20 -0.07 0.00 0.00 0.00 -0.02 -0.06 0.02 7 1 0.05 -0.21 -0.03 0.00 0.00 0.00 -0.02 -0.06 0.01 8 1 -0.18 0.04 -0.19 0.00 0.00 0.00 0.06 0.02 -0.01 9 1 0.13 -0.05 0.19 -0.01 -0.01 0.01 0.01 -0.01 0.00 10 8 0.02 0.12 0.03 -0.01 0.00 0.00 -0.04 -0.02 0.01 11 8 0.02 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 12 8 -0.07 0.01 -0.10 0.00 0.00 0.00 0.01 0.01 0.04 13 1 0.45 0.64 -0.07 0.02 0.02 0.00 0.08 0.08 0.02 14 8 0.09 0.04 0.16 0.00 0.00 0.00 -0.01 0.02 -0.02 15 1 0.08 -0.07 0.10 -0.01 -0.01 -0.01 -0.03 0.12 0.00 16 6 -0.06 0.04 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 17 8 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.04 18 8 0.01 -0.03 -0.05 0.00 0.00 0.00 0.01 0.01 0.02 19 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.04 0.04 21 1 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.02 0.03 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 0.01 0.04 23 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 -0.02 24 6 0.00 -0.01 0.01 0.02 0.02 0.02 0.07 -0.01 0.06 25 6 0.00 -0.01 0.00 0.01 0.02 0.01 0.07 0.00 0.04 26 6 0.00 0.00 0.00 0.01 0.01 0.01 0.07 0.02 0.05 27 6 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.02 28 1 0.01 0.00 -0.01 0.04 0.00 0.02 0.08 0.00 0.03 29 1 0.01 -0.01 -0.01 0.02 0.03 0.01 0.12 0.00 0.02 30 1 0.00 -0.01 0.00 0.04 0.02 0.01 0.12 0.04 0.04 31 1 -0.01 0.00 0.01 0.01 -0.02 0.00 0.07 -0.07 0.02 32 1 0.01 -0.01 0.01 0.03 0.01 0.02 0.06 -0.04 0.05 33 8 0.00 -0.01 0.00 -0.02 0.04 0.03 -0.01 0.02 0.06 34 8 0.00 0.01 0.00 0.04 -0.05 0.04 0.07 -0.07 0.09 35 8 0.00 0.00 0.00 -0.03 -0.02 -0.03 -0.04 -0.02 -0.05 36 1 0.00 0.00 -0.01 -0.03 -0.07 -0.07 0.00 0.06 -0.12 37 8 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.04 0.03 -0.04 38 1 -0.02 0.01 0.01 0.01 0.01 0.00 -0.05 0.02 0.00 39 6 0.00 0.00 0.00 -0.02 0.00 -0.05 -0.04 0.00 -0.10 40 8 -0.01 0.00 0.00 0.01 -0.04 -0.01 0.00 -0.08 -0.04 41 8 0.00 0.00 0.00 -0.05 0.09 -0.03 -0.12 0.18 -0.07 42 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.02 -0.08 -0.03 43 1 0.01 0.00 0.00 0.01 -0.07 -0.02 0.02 -0.09 -0.03 44 1 0.00 0.01 -0.01 0.01 -0.05 -0.02 0.02 -0.06 -0.03 45 1 0.00 0.00 0.00 0.02 -0.04 -0.03 0.04 -0.08 -0.03 46 6 0.00 0.00 0.00 0.03 0.03 0.06 -0.01 -0.01 -0.03 47 6 0.00 0.00 0.00 -0.05 -0.01 0.02 -0.01 0.02 -0.01 48 6 0.00 0.00 0.00 -0.02 -0.02 -0.06 -0.01 0.01 0.02 49 6 0.00 0.00 0.00 0.01 -0.07 -0.05 0.02 0.01 0.03 50 6 0.00 0.00 0.00 0.04 -0.01 0.05 0.02 -0.02 0.03 51 1 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 -0.01 52 1 0.00 0.00 0.00 -0.03 -0.05 -0.08 0.00 0.00 0.03 53 1 0.00 0.00 0.00 0.01 -0.09 -0.07 0.03 0.01 0.04 54 1 0.00 0.00 0.00 -0.01 0.07 0.07 -0.04 -0.08 0.04 55 1 0.00 0.00 0.00 -0.06 -0.09 0.02 0.00 0.04 -0.01 56 8 0.00 0.00 0.00 0.10 0.16 0.05 -0.05 -0.02 -0.02 57 8 0.00 0.00 0.00 -0.06 0.00 0.03 -0.01 0.02 -0.03 58 1 0.01 -0.01 0.01 -0.53 0.55 -0.46 0.41 -0.48 0.41 59 8 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.01 0.00 -0.02 60 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.04 -0.04 -0.22 61 8 0.00 0.00 0.00 0.03 -0.12 -0.02 -0.01 0.04 0.01 62 1 0.00 0.00 0.01 0.02 -0.08 0.05 -0.13 -0.01 0.15 63 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 64 8 0.00 0.00 0.00 0.02 -0.02 0.01 -0.02 0.03 -0.01 65 8 0.00 0.00 0.00 -0.03 0.02 -0.01 0.03 -0.01 0.01 66 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 67 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.04 68 1 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 -0.02 0.04 69 1 0.00 0.00 0.00 -0.03 0.02 0.02 0.05 -0.02 -0.02 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 430.6594 437.7800 448.8724 Red. masses -- 1.7215 1.7239 5.5155 Frc consts -- 0.1881 0.1947 0.6548 IR Inten -- 41.5943 41.9704 7.7421 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 -0.04 -0.04 0.03 2 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.10 -0.02 0.03 3 6 -0.01 -0.02 0.02 0.00 -0.01 0.01 -0.02 0.09 -0.08 4 6 -0.02 -0.01 0.02 -0.01 0.00 0.01 0.06 0.08 -0.13 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.07 -0.04 -0.08 6 1 0.00 -0.04 0.02 0.00 -0.01 0.01 -0.12 0.25 -0.10 7 1 -0.01 -0.03 0.01 0.00 -0.01 0.01 -0.02 0.13 -0.18 8 1 0.04 0.02 -0.01 0.01 0.01 0.00 -0.10 -0.10 -0.01 9 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.19 -0.02 0.04 10 8 -0.04 -0.01 0.00 -0.02 0.00 0.00 0.26 0.04 0.05 11 8 0.01 0.01 -0.01 0.01 0.00 0.00 -0.11 -0.07 0.05 12 8 0.01 0.00 0.02 0.00 0.00 0.01 -0.03 0.01 -0.08 13 1 0.05 0.04 0.01 0.01 0.01 0.00 0.02 0.07 -0.10 14 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 -0.03 15 1 -0.01 0.06 0.00 -0.01 0.01 -0.01 0.07 0.00 0.16 16 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.07 -0.03 0.09 17 8 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.05 -0.02 0.17 18 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.03 -0.05 -0.08 19 6 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.04 -0.05 20 1 -0.02 -0.02 0.02 -0.01 -0.01 0.01 0.15 0.15 -0.13 21 1 -0.01 -0.01 0.01 0.00 0.00 0.01 0.06 0.08 -0.11 22 1 0.02 0.01 0.02 0.01 0.00 0.01 -0.14 -0.07 -0.14 23 6 0.02 0.01 0.00 0.01 0.00 -0.01 -0.09 -0.02 0.05 24 6 0.00 0.01 0.00 -0.01 -0.01 0.02 0.06 -0.01 0.05 25 6 0.03 0.00 0.01 0.00 0.00 0.00 0.02 0.03 0.00 26 6 0.03 -0.02 0.02 0.01 0.01 -0.01 -0.02 0.10 0.02 27 6 0.04 -0.01 0.00 0.01 0.00 -0.01 -0.10 0.03 0.08 28 1 0.05 0.02 0.01 0.01 0.00 -0.01 -0.16 -0.11 0.03 29 1 0.07 0.02 0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.04 30 1 0.04 -0.02 0.03 0.01 0.00 0.00 -0.02 0.17 -0.02 31 1 0.05 -0.02 0.00 0.01 0.00 -0.01 -0.08 0.00 0.07 32 1 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.03 -0.01 0.02 33 8 0.00 0.03 0.02 0.01 -0.01 0.00 0.06 -0.02 -0.01 34 8 -0.01 0.00 0.00 -0.01 0.01 0.03 0.05 -0.02 0.11 35 8 -0.01 0.00 -0.03 -0.02 0.00 -0.01 -0.01 -0.02 -0.02 36 1 0.01 0.05 -0.05 -0.02 -0.01 -0.01 0.01 0.02 -0.03 37 8 -0.03 0.00 -0.01 0.01 0.01 0.00 0.03 0.04 -0.03 38 1 -0.05 -0.01 0.01 0.02 0.01 0.01 0.04 0.05 -0.10 39 6 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.03 -0.01 -0.03 40 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.03 -0.02 41 8 -0.02 0.03 -0.01 -0.01 0.01 0.00 -0.02 0.04 -0.03 42 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 43 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.01 45 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 46 6 -0.03 -0.03 0.00 -0.02 -0.01 -0.01 0.00 0.01 -0.01 47 6 0.02 -0.01 -0.01 0.01 -0.03 -0.01 -0.01 -0.02 -0.02 48 6 0.00 0.05 -0.03 0.04 0.03 -0.05 0.02 0.02 -0.05 49 6 0.00 0.05 -0.04 0.02 0.07 -0.06 0.04 0.05 -0.04 50 6 -0.03 0.00 -0.03 -0.04 0.03 -0.01 0.00 0.01 0.03 51 1 -0.03 -0.01 0.01 -0.01 -0.02 -0.01 0.02 -0.01 0.01 52 1 -0.05 0.09 -0.08 0.02 0.01 -0.11 -0.03 0.02 -0.13 53 1 -0.03 0.05 -0.08 -0.02 0.09 -0.11 0.00 0.04 -0.10 54 1 -0.06 0.01 -0.02 -0.09 0.01 0.00 -0.10 -0.02 0.06 55 1 0.02 0.00 -0.01 -0.03 -0.04 0.00 -0.02 -0.03 -0.02 56 8 -0.03 -0.08 -0.01 -0.03 -0.08 -0.02 -0.04 -0.04 -0.01 57 8 0.05 -0.04 0.00 0.03 -0.09 0.03 0.00 -0.03 -0.01 58 1 -0.12 0.18 -0.20 -0.24 0.27 -0.32 0.01 -0.04 -0.01 59 8 -0.04 0.02 0.00 0.03 0.05 0.07 -0.01 0.00 0.01 60 1 0.04 0.15 0.57 0.03 -0.07 -0.18 0.04 0.04 0.28 61 8 0.00 0.02 0.09 0.01 0.07 0.02 0.00 0.03 0.07 62 1 0.43 0.18 -0.46 -0.43 -0.05 0.66 0.16 0.09 -0.11 63 6 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 0.01 -0.02 64 8 0.04 -0.03 0.01 0.01 -0.01 0.00 -0.02 0.02 -0.02 65 8 -0.02 0.01 0.00 0.01 -0.02 0.01 0.02 -0.02 0.00 66 6 0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 67 1 0.00 0.04 -0.06 0.01 0.01 -0.02 0.00 -0.02 0.03 68 1 0.01 0.03 -0.05 0.01 0.01 -0.02 0.00 -0.01 0.02 69 1 -0.06 0.02 0.01 -0.01 0.00 0.00 0.04 -0.01 -0.02 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 454.2305 464.6755 478.2437 Red. masses -- 1.5471 3.7680 5.5900 Frc consts -- 0.1881 0.4794 0.7533 IR Inten -- 103.6021 46.5126 0.8222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.02 -0.01 -0.03 0.00 0.02 0.01 0.01 0.00 3 6 -0.02 0.01 0.02 -0.02 0.00 -0.02 0.00 -0.01 0.00 4 6 -0.04 0.02 -0.03 0.02 -0.02 -0.02 0.00 -0.01 0.01 5 6 0.04 -0.01 -0.03 0.02 -0.01 -0.03 0.00 0.00 0.00 6 1 -0.01 0.02 0.03 -0.04 0.00 -0.05 0.01 -0.02 0.00 7 1 -0.06 0.01 -0.06 0.01 -0.04 -0.04 0.00 -0.01 0.01 8 1 0.12 0.00 -0.01 -0.05 -0.03 -0.03 0.01 0.00 0.00 9 1 0.01 0.03 -0.04 -0.01 0.00 0.03 0.03 0.02 -0.01 10 8 0.00 -0.03 0.01 0.08 0.02 0.03 -0.01 0.00 0.00 11 8 0.03 0.01 0.00 -0.06 0.04 0.01 0.00 0.03 -0.01 12 8 -0.01 -0.03 0.03 0.00 0.04 -0.04 0.00 0.00 0.00 13 1 0.49 0.47 -0.07 -0.34 -0.28 0.04 0.00 0.00 0.00 14 8 -0.06 -0.02 -0.07 0.02 0.01 0.02 0.01 0.00 0.00 15 1 0.02 0.55 0.33 -0.02 -0.34 -0.21 0.00 0.01 0.00 16 6 -0.01 -0.02 0.03 -0.02 0.00 0.01 0.00 0.00 0.00 17 8 0.02 0.00 0.06 0.00 -0.01 0.01 0.00 0.00 -0.01 18 8 -0.01 -0.01 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 19 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.06 0.06 -0.05 0.01 0.01 -0.01 -0.01 -0.01 0.01 21 1 0.03 0.03 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 22 1 -0.05 -0.02 -0.05 -0.02 -0.01 -0.01 0.01 0.00 0.01 23 6 0.02 0.01 0.00 -0.03 0.01 0.06 0.02 0.03 0.03 24 6 -0.01 0.01 -0.03 0.02 0.05 -0.08 -0.05 0.05 -0.09 25 6 0.01 0.00 -0.01 0.11 0.02 -0.03 0.01 0.01 -0.11 26 6 0.01 -0.04 0.01 0.03 -0.07 0.10 -0.07 -0.14 0.02 27 6 0.03 -0.02 0.00 0.03 -0.03 0.11 0.02 -0.03 0.03 28 1 0.04 0.02 0.01 -0.03 -0.01 0.07 0.06 0.04 0.06 29 1 0.04 0.03 0.02 0.22 0.12 0.04 0.07 0.11 -0.02 30 1 0.01 -0.05 0.02 0.00 -0.05 0.08 -0.15 -0.18 0.03 31 1 0.03 -0.02 0.01 0.08 -0.09 0.08 0.03 0.04 0.00 32 1 -0.01 0.00 -0.03 0.00 -0.02 -0.11 -0.11 -0.01 -0.15 33 8 -0.02 0.03 0.01 -0.01 0.11 0.02 0.00 0.14 0.02 34 8 -0.01 -0.01 -0.04 -0.01 -0.04 -0.05 -0.05 -0.08 0.04 35 8 0.02 0.01 0.00 0.15 0.02 -0.04 0.15 0.02 -0.03 36 1 0.02 -0.02 0.00 0.12 -0.07 -0.02 0.09 -0.11 0.07 37 8 -0.03 -0.02 0.00 -0.17 -0.05 0.00 -0.13 -0.11 0.06 38 1 -0.03 -0.02 0.06 -0.17 -0.06 0.13 -0.10 -0.11 0.16 39 6 0.01 0.00 0.01 -0.03 -0.01 0.01 -0.01 0.00 0.01 40 8 0.00 0.01 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 41 8 0.01 0.00 0.00 0.01 0.02 -0.01 0.01 0.01 0.00 42 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 43 1 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 44 1 0.00 0.01 0.00 0.01 -0.04 0.01 0.00 -0.02 0.00 45 1 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 46 6 -0.01 -0.01 0.00 -0.06 -0.06 -0.01 0.06 0.08 0.04 47 6 0.01 0.01 0.01 0.01 0.03 0.00 0.00 -0.05 -0.01 48 6 -0.01 0.00 0.02 -0.03 0.01 0.05 0.07 -0.03 -0.09 49 6 -0.01 -0.01 0.01 -0.04 -0.01 0.04 0.02 0.04 -0.07 50 6 0.00 -0.01 -0.01 -0.01 -0.03 -0.02 -0.05 0.05 0.08 51 1 -0.02 0.00 -0.01 -0.10 -0.02 -0.06 0.15 -0.08 0.10 52 1 0.01 0.00 0.04 0.01 0.02 0.12 0.02 -0.05 -0.18 53 1 0.00 -0.01 0.03 -0.01 0.00 0.09 -0.07 0.05 -0.19 54 1 0.03 0.00 -0.02 0.03 -0.04 -0.04 -0.08 0.09 0.10 55 1 0.00 0.02 0.01 0.00 0.07 0.01 0.01 -0.14 -0.01 56 8 0.01 0.01 0.00 0.01 -0.01 -0.03 -0.01 0.02 0.09 57 8 0.01 0.00 0.01 0.03 0.00 0.02 -0.03 -0.02 -0.02 58 1 -0.02 0.03 -0.02 -0.04 0.09 -0.06 0.01 -0.07 0.04 59 8 0.00 0.01 0.00 -0.01 0.04 -0.01 0.05 -0.06 0.06 60 1 -0.02 -0.01 -0.10 -0.05 0.00 -0.25 0.10 -0.07 0.24 61 8 -0.01 0.00 -0.03 -0.03 0.03 -0.07 0.01 -0.01 0.05 62 1 -0.08 -0.03 0.06 -0.22 -0.06 0.12 0.11 0.06 -0.02 63 6 0.00 -0.01 0.01 -0.03 -0.06 0.04 0.06 0.13 -0.10 64 8 0.02 -0.01 0.01 0.08 -0.07 0.04 -0.17 0.16 -0.11 65 8 -0.01 0.01 0.00 -0.04 0.04 0.02 0.10 -0.12 -0.03 66 6 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 -0.04 0.05 67 1 0.00 0.01 -0.02 0.01 0.07 -0.10 -0.02 -0.13 0.21 68 1 0.00 0.01 -0.02 0.03 0.05 -0.10 -0.04 -0.11 0.20 69 1 -0.03 0.01 0.01 -0.12 0.04 0.04 0.26 -0.09 -0.12 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 486.7222 515.0159 528.1250 Red. masses -- 3.2224 4.3877 5.4559 Frc consts -- 0.4498 0.6857 0.8966 IR Inten -- 35.8773 6.2612 0.2400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.06 0.00 0.06 -0.02 -0.01 0.00 0.05 0.04 0.00 3 6 -0.06 -0.09 0.06 0.00 0.01 -0.01 0.02 -0.01 0.00 4 6 -0.13 -0.07 -0.04 0.02 0.01 0.00 -0.02 -0.01 0.00 5 6 0.15 0.02 -0.10 -0.01 0.00 0.00 0.01 -0.01 0.00 6 1 0.01 -0.27 0.02 -0.02 0.04 -0.01 0.06 -0.06 0.02 7 1 -0.14 -0.24 -0.19 0.01 0.02 0.00 -0.01 -0.01 0.00 8 1 0.26 0.06 -0.17 -0.03 -0.01 0.01 0.04 0.00 -0.01 9 1 0.09 0.00 0.06 -0.03 -0.01 0.00 0.10 0.05 -0.03 10 8 0.01 -0.02 0.07 0.01 0.00 0.00 -0.02 -0.01 0.00 11 8 0.06 0.00 0.00 -0.02 -0.01 0.00 0.01 0.06 -0.02 12 8 0.03 0.11 0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 13 1 -0.29 -0.18 0.14 0.00 -0.01 -0.01 0.00 0.02 0.02 14 8 -0.06 0.14 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 15 1 -0.23 -0.23 -0.46 0.02 -0.01 0.03 -0.02 0.03 -0.01 16 6 -0.05 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.03 -0.02 0.11 0.00 0.00 -0.01 0.00 0.00 -0.01 18 8 -0.03 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.09 0.08 -0.08 0.00 0.00 0.00 -0.01 -0.01 0.00 21 1 0.03 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.10 -0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.05 0.01 -0.03 0.00 0.00 0.01 -0.19 -0.08 -0.05 24 6 -0.02 -0.01 0.01 0.01 -0.02 0.01 -0.05 0.09 -0.05 25 6 -0.02 -0.02 0.01 0.02 -0.01 0.04 0.10 0.09 0.11 26 6 0.01 -0.02 -0.03 0.05 0.04 0.02 0.20 0.07 0.07 27 6 0.04 -0.01 -0.05 0.02 0.01 0.03 0.01 -0.11 0.03 28 1 0.08 0.05 -0.03 -0.01 -0.01 0.01 -0.24 0.01 -0.12 29 1 -0.02 -0.02 0.01 0.03 -0.02 0.03 0.20 0.20 0.19 30 1 0.03 -0.05 -0.01 0.06 0.07 0.01 0.34 0.12 0.06 31 1 0.02 0.02 -0.04 0.04 -0.03 0.02 -0.03 -0.37 0.12 32 1 -0.01 0.01 0.02 0.03 -0.01 0.03 -0.06 0.09 -0.06 33 8 -0.01 -0.01 0.01 0.01 -0.02 0.01 -0.15 -0.03 -0.10 34 8 -0.01 0.01 -0.02 0.01 -0.03 -0.06 0.01 -0.16 -0.01 35 8 -0.04 0.00 0.01 -0.03 0.00 0.01 -0.07 -0.05 -0.04 36 1 -0.03 0.02 0.00 -0.02 -0.06 -0.06 0.00 0.13 -0.14 37 8 0.03 0.01 0.00 0.02 0.03 -0.03 0.01 0.14 -0.10 38 1 0.00 0.00 -0.01 0.01 0.03 -0.03 -0.18 0.06 -0.10 39 6 0.02 0.01 0.00 0.00 0.00 -0.01 -0.09 -0.04 0.12 40 8 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.06 0.07 0.04 41 8 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.12 -0.10 0.03 42 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 0.01 43 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 44 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.06 0.02 45 1 0.01 0.01 0.00 0.00 -0.01 0.00 -0.07 0.06 -0.01 46 6 0.01 0.01 0.01 0.04 -0.02 0.06 -0.04 -0.02 0.03 47 6 0.00 0.00 0.00 0.12 0.05 0.04 -0.01 0.01 0.01 48 6 0.00 0.00 0.00 -0.08 0.07 0.09 0.04 0.01 -0.04 49 6 0.00 -0.01 0.00 -0.11 -0.09 0.04 0.04 0.02 -0.03 50 6 0.00 0.01 -0.01 -0.01 -0.03 -0.05 -0.02 -0.04 0.04 51 1 0.02 0.00 0.02 0.14 -0.08 0.19 -0.03 -0.08 0.01 52 1 0.00 0.00 0.00 -0.02 0.18 0.25 0.01 -0.01 -0.10 53 1 0.00 -0.01 0.00 -0.04 -0.10 0.13 0.00 0.03 -0.09 54 1 0.01 0.02 -0.01 0.02 0.03 -0.05 -0.02 -0.01 0.05 55 1 0.01 -0.01 0.00 0.19 0.06 0.04 -0.01 -0.02 0.01 56 8 0.00 0.00 0.01 -0.08 -0.11 0.13 0.00 0.06 0.04 57 8 0.00 0.00 0.00 0.18 -0.03 0.03 -0.02 -0.02 -0.01 58 1 0.00 0.01 -0.01 -0.09 0.35 -0.36 0.04 -0.06 0.01 59 8 0.00 0.00 0.00 -0.08 0.13 -0.03 0.01 -0.03 0.00 60 1 0.00 0.00 0.00 -0.14 0.10 -0.30 0.04 -0.06 0.05 61 8 0.01 -0.01 0.00 0.00 -0.10 -0.12 -0.01 0.02 0.03 62 1 0.02 0.00 -0.01 0.03 -0.08 -0.15 -0.01 0.01 0.02 63 6 0.01 0.01 -0.01 0.03 0.06 -0.07 0.00 0.00 -0.04 64 8 -0.02 0.01 -0.01 -0.12 0.11 -0.06 -0.02 0.04 -0.03 65 8 0.00 -0.01 -0.01 0.05 -0.02 -0.06 0.04 -0.02 0.01 66 6 0.00 0.00 0.01 -0.02 -0.01 0.05 0.01 0.00 -0.01 67 1 0.00 -0.01 0.02 -0.04 -0.07 0.15 0.00 -0.01 0.02 68 1 -0.01 -0.01 0.02 -0.05 -0.06 0.15 0.00 -0.01 0.02 69 1 0.02 -0.01 -0.01 0.14 -0.05 -0.07 0.05 -0.01 -0.04 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 549.6228 553.9140 575.9484 Red. masses -- 1.1671 7.3930 6.4049 Frc consts -- 0.2077 1.3365 1.2518 IR Inten -- 166.1547 10.6311 18.6450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.21 -0.10 0.01 0.04 0.01 0.02 2 6 0.00 0.00 0.00 0.02 -0.04 0.13 -0.08 -0.01 0.01 3 6 0.00 0.00 0.00 0.09 0.10 0.01 -0.05 0.02 -0.03 4 6 0.00 0.00 0.00 0.11 0.06 -0.21 0.02 0.01 0.01 5 6 0.00 0.00 0.00 -0.09 -0.21 -0.19 0.01 0.01 0.03 6 1 0.00 0.00 0.00 0.01 0.29 0.07 -0.10 0.08 -0.07 7 1 0.00 0.00 0.00 0.04 0.18 -0.20 0.02 0.01 0.03 8 1 0.00 0.00 0.00 -0.21 -0.24 -0.15 -0.01 0.00 0.04 9 1 0.00 0.00 0.00 0.00 -0.02 0.05 -0.09 -0.01 0.02 10 8 0.00 0.00 0.00 -0.01 -0.19 0.24 0.04 0.02 0.02 11 8 0.00 0.00 0.00 -0.05 0.05 -0.07 -0.05 0.00 0.03 12 8 0.00 0.00 0.00 -0.04 0.09 0.03 0.00 -0.01 -0.03 13 1 0.00 0.00 0.00 -0.12 0.09 0.14 -0.01 -0.05 -0.07 14 8 0.00 0.00 0.00 -0.03 0.03 0.05 0.01 -0.03 0.00 15 1 0.00 0.00 0.00 0.14 -0.15 0.18 0.02 -0.02 0.02 16 6 0.00 0.00 0.00 -0.09 0.19 -0.04 0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.04 0.02 -0.16 -0.01 -0.01 0.00 18 8 0.00 0.00 0.00 0.09 -0.03 0.20 0.01 0.02 -0.04 19 6 0.00 0.00 0.00 0.06 0.05 -0.01 -0.03 -0.02 0.00 20 1 0.00 0.00 0.00 -0.02 -0.03 0.04 -0.03 -0.02 0.01 21 1 0.00 0.00 0.00 0.03 0.02 0.03 -0.02 -0.02 0.00 22 1 0.00 0.00 0.00 0.17 0.11 0.04 -0.02 -0.02 0.01 23 6 0.00 0.00 0.00 0.07 0.01 -0.04 0.06 0.06 0.04 24 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.09 -0.08 -0.04 25 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.04 -0.09 0.08 26 6 0.00 0.00 0.00 0.03 -0.03 -0.01 0.13 0.02 0.05 27 6 0.00 0.00 0.00 0.04 -0.02 -0.06 0.13 0.04 0.10 28 1 0.00 0.00 0.00 0.11 0.02 -0.01 0.05 0.03 0.04 29 1 0.00 0.00 0.00 0.03 0.01 0.02 0.13 -0.05 0.08 30 1 0.00 0.00 0.00 0.06 -0.05 0.01 0.12 0.11 0.01 31 1 -0.01 0.00 0.00 0.07 -0.03 -0.08 0.19 -0.04 0.07 32 1 0.01 0.00 0.00 -0.02 0.00 0.00 -0.10 -0.07 -0.03 33 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 -0.02 0.03 34 8 0.00 0.00 0.01 -0.02 -0.01 -0.03 -0.10 -0.08 -0.19 35 8 0.00 0.00 0.00 -0.02 0.00 0.00 -0.09 0.01 0.02 36 1 -0.01 -0.03 0.00 -0.01 0.03 -0.02 -0.03 0.10 -0.10 37 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.04 0.06 -0.05 38 1 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.01 0.04 -0.02 39 6 0.00 0.00 0.00 0.04 0.01 -0.02 0.02 0.01 -0.03 40 8 0.00 0.00 0.00 -0.02 0.00 0.01 -0.01 -0.02 -0.01 41 8 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.02 -0.01 42 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 44 1 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.01 0.00 45 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.03 0.00 46 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.10 0.06 -0.01 47 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 -0.16 -0.01 48 6 -0.02 -0.01 0.02 0.00 -0.01 0.00 -0.06 -0.10 0.03 49 6 0.00 -0.02 0.02 0.00 0.00 0.00 -0.13 0.05 0.03 50 6 0.02 -0.01 0.01 -0.01 0.01 -0.01 -0.14 0.08 -0.09 51 1 0.01 -0.01 0.01 0.00 0.00 -0.01 0.07 -0.07 -0.10 52 1 -0.02 0.02 0.06 0.01 -0.02 -0.01 -0.01 -0.14 0.07 53 1 0.04 -0.03 0.07 -0.01 0.01 -0.01 -0.12 0.11 0.09 54 1 0.03 -0.02 0.01 0.01 0.02 -0.01 -0.04 0.15 -0.11 55 1 0.03 0.02 -0.01 0.00 -0.01 0.00 0.02 -0.21 -0.01 56 8 0.00 -0.01 0.01 0.01 0.01 0.00 0.19 -0.06 -0.06 57 8 0.01 0.02 -0.02 -0.01 0.00 0.00 -0.10 0.11 -0.02 58 1 0.04 -0.01 0.02 0.00 -0.01 0.02 -0.18 -0.01 0.24 59 8 0.00 -0.01 -0.07 0.01 -0.01 0.01 0.06 0.00 0.06 60 1 0.07 0.26 0.79 0.01 -0.01 0.01 0.01 0.14 0.16 61 8 0.00 0.00 -0.04 0.00 0.00 0.01 0.05 0.02 0.04 62 1 -0.33 -0.11 0.39 0.01 0.01 0.01 0.03 0.11 0.25 63 6 0.00 0.00 -0.01 0.01 0.01 0.00 0.12 0.13 0.07 64 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 65 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.01 -0.07 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.04 67 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.03 0.05 68 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.02 0.05 69 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 583.3399 591.5398 614.0191 Red. masses -- 6.8598 6.6280 6.6526 Frc consts -- 1.3753 1.3665 1.4778 IR Inten -- 6.8243 13.7439 32.2615 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.04 0.07 0.01 0.18 -0.01 0.00 0.01 2 6 -0.08 -0.01 0.03 0.01 0.04 0.14 0.05 0.01 0.01 3 6 -0.05 0.03 -0.04 0.05 0.04 -0.12 0.05 -0.01 0.00 4 6 0.01 0.02 0.01 -0.03 0.06 0.05 -0.01 0.01 0.00 5 6 0.01 0.00 0.04 0.08 -0.03 0.13 0.01 0.00 0.01 6 1 -0.10 0.09 -0.09 0.01 0.06 -0.19 0.07 -0.04 0.02 7 1 0.02 0.04 0.04 -0.05 0.22 0.15 -0.02 0.03 0.01 8 1 0.01 0.00 0.05 0.35 0.03 0.11 0.06 0.01 0.00 9 1 -0.10 -0.02 0.05 0.03 0.03 0.24 0.07 0.01 0.02 10 8 0.03 0.02 0.05 -0.02 -0.03 0.26 -0.02 -0.01 0.02 11 8 -0.04 -0.01 0.03 0.00 0.03 -0.05 0.01 0.01 -0.04 12 8 -0.01 -0.02 -0.05 -0.07 -0.07 -0.21 -0.01 -0.01 -0.01 13 1 -0.02 -0.05 -0.08 -0.09 -0.02 -0.12 0.00 0.03 0.03 14 8 0.00 -0.03 -0.01 -0.06 0.00 -0.08 -0.02 0.02 -0.01 15 1 0.02 -0.01 0.02 -0.08 0.16 -0.02 -0.03 0.04 -0.02 16 6 0.02 0.01 0.02 0.08 0.07 0.07 0.00 0.01 0.00 17 8 -0.02 -0.02 0.00 -0.06 -0.06 -0.04 0.00 0.00 -0.01 18 8 0.02 0.03 -0.06 0.10 0.13 -0.18 0.01 0.01 0.00 19 6 -0.04 -0.04 0.00 -0.16 -0.16 0.01 -0.01 -0.01 0.00 20 1 -0.04 -0.04 0.01 -0.20 -0.18 0.05 -0.01 -0.01 0.00 21 1 -0.04 -0.04 0.01 -0.15 -0.16 0.04 -0.01 -0.01 0.00 22 1 -0.02 -0.02 0.01 -0.05 -0.08 0.07 0.00 0.00 0.00 23 6 0.11 0.06 0.01 0.04 -0.02 -0.06 -0.07 -0.02 0.04 24 6 -0.06 -0.08 -0.03 0.01 0.04 0.01 0.04 0.03 0.04 25 6 0.02 -0.09 0.05 -0.01 0.03 -0.01 -0.02 0.03 -0.02 26 6 0.07 0.01 0.04 -0.01 -0.05 -0.04 -0.02 -0.01 -0.03 27 6 0.10 0.06 0.06 -0.01 -0.05 -0.10 -0.04 -0.05 -0.04 28 1 0.12 0.00 0.03 0.09 0.01 -0.04 -0.09 0.04 0.01 29 1 0.08 -0.08 0.05 -0.01 0.04 0.00 -0.05 0.02 -0.03 30 1 0.05 0.07 0.00 0.04 -0.12 0.00 0.00 -0.04 -0.02 31 1 0.16 0.03 0.03 -0.04 -0.03 -0.09 -0.05 -0.02 -0.04 32 1 -0.05 -0.07 -0.02 0.01 0.05 0.01 0.05 0.04 0.04 33 8 0.01 -0.02 0.03 -0.03 0.01 0.00 0.04 0.01 0.00 34 8 -0.12 0.06 -0.18 0.04 0.00 0.06 0.09 -0.07 0.05 35 8 -0.06 0.02 0.03 0.01 -0.01 -0.01 0.01 -0.01 -0.01 36 1 -0.02 0.08 -0.05 0.01 0.01 0.01 -0.04 -0.20 -0.03 37 8 0.03 0.02 -0.02 0.00 -0.01 0.01 0.00 0.01 0.00 38 1 0.03 0.02 -0.01 -0.04 -0.02 0.03 -0.02 0.00 -0.01 39 6 0.07 0.03 -0.05 0.04 0.01 0.00 -0.09 -0.03 0.04 40 8 -0.03 -0.02 0.00 -0.01 0.01 0.01 0.03 0.01 -0.02 41 8 -0.04 0.01 0.00 0.00 -0.01 0.02 0.03 0.01 -0.02 42 6 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 43 1 0.02 -0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 44 1 0.00 0.03 -0.01 -0.01 0.04 -0.01 0.00 -0.03 0.02 45 1 0.03 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.01 0.01 46 6 -0.19 0.01 0.06 0.03 -0.02 -0.01 -0.05 0.24 0.00 47 6 -0.02 0.14 0.03 0.00 -0.01 0.00 0.00 -0.02 -0.11 48 6 0.13 0.02 -0.02 -0.02 0.01 0.00 -0.06 -0.08 0.06 49 6 0.03 -0.02 -0.04 0.02 0.00 0.00 -0.13 -0.03 0.07 50 6 -0.03 0.00 -0.04 0.03 -0.02 0.02 -0.04 0.15 -0.01 51 1 -0.18 0.05 0.10 0.04 -0.01 -0.01 -0.07 0.33 0.00 52 1 0.12 -0.01 -0.04 -0.03 0.02 -0.01 0.03 -0.04 0.22 53 1 -0.04 -0.02 -0.13 0.03 -0.01 0.01 -0.06 -0.05 0.16 54 1 0.10 0.10 -0.07 -0.01 -0.05 0.03 -0.11 0.09 0.00 55 1 -0.02 0.19 0.03 0.00 -0.02 0.00 -0.03 0.03 -0.11 56 8 -0.13 0.18 0.12 0.00 -0.03 -0.02 -0.05 -0.08 -0.08 57 8 0.04 -0.09 0.00 0.00 0.00 0.00 0.08 0.03 0.02 58 1 0.22 -0.10 -0.12 -0.02 0.02 0.00 -0.11 0.10 0.05 59 8 0.08 -0.14 0.01 -0.03 0.03 -0.01 0.03 -0.01 0.02 60 1 0.17 -0.21 0.19 -0.04 0.03 -0.05 -0.02 0.08 0.01 61 8 -0.01 -0.04 -0.03 -0.01 0.01 0.00 0.04 -0.10 -0.03 62 1 -0.05 -0.06 0.02 0.00 -0.01 -0.03 0.13 0.04 0.04 63 6 -0.13 -0.05 -0.04 0.02 -0.01 0.00 -0.06 0.20 0.14 64 8 0.03 0.04 -0.07 0.00 -0.01 0.02 0.03 -0.03 -0.10 65 8 0.07 -0.09 0.16 -0.01 0.03 -0.04 -0.08 -0.14 0.24 66 6 0.09 0.02 -0.14 -0.02 0.00 0.03 0.15 0.01 -0.21 67 1 0.08 0.03 -0.13 -0.02 0.00 0.03 0.14 0.02 -0.20 68 1 0.09 0.01 -0.12 -0.02 0.00 0.03 0.14 0.02 -0.24 69 1 0.06 0.02 -0.12 -0.02 0.00 0.03 0.08 0.05 -0.14 70 19 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 70 71 72 A A A Frequencies -- 626.2139 650.1710 668.9352 Red. masses -- 6.9696 5.3760 4.9447 Frc consts -- 1.6103 1.3389 1.3036 IR Inten -- 19.3175 27.7001 15.1858 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.03 -0.01 0.00 0.00 0.08 0.02 0.01 2 6 -0.08 -0.01 0.00 0.01 -0.01 0.00 -0.11 0.19 -0.04 3 6 -0.07 0.01 0.01 0.01 0.00 0.00 -0.16 0.09 0.03 4 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.04 -0.11 -0.12 5 6 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.05 -0.18 -0.12 6 1 -0.10 0.05 -0.03 0.01 -0.01 0.00 -0.16 0.11 0.06 7 1 0.04 -0.06 -0.02 -0.01 0.01 0.00 0.08 -0.22 -0.14 8 1 -0.10 -0.02 -0.01 0.01 0.01 0.00 -0.34 -0.19 -0.24 9 1 -0.12 -0.01 -0.01 0.01 -0.01 0.01 -0.20 0.21 -0.18 10 8 0.02 0.02 -0.03 0.00 0.00 0.00 -0.04 0.03 -0.06 11 8 0.01 -0.05 0.07 0.00 0.00 -0.01 0.06 0.03 0.06 12 8 0.02 0.01 0.02 0.00 0.00 0.00 0.03 0.06 0.12 13 1 0.01 -0.05 -0.03 0.00 0.01 0.01 0.06 -0.07 -0.06 14 8 0.02 -0.02 0.01 0.00 0.00 0.00 0.07 -0.06 0.05 15 1 0.04 -0.05 0.02 -0.01 0.01 0.00 0.15 -0.13 0.11 16 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.08 0.05 0.09 17 8 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 -0.04 0.08 18 8 -0.02 -0.01 0.00 0.00 0.00 0.00 0.09 0.10 -0.08 19 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.12 -0.11 0.01 20 1 0.02 0.02 -0.01 0.00 0.00 0.00 -0.08 -0.07 0.00 21 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.09 -0.09 0.00 22 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.12 -0.11 0.01 23 6 0.18 -0.10 -0.25 -0.01 0.02 0.02 0.01 -0.02 -0.01 24 6 0.02 0.07 -0.04 0.03 -0.01 -0.01 -0.03 0.02 0.01 25 6 0.06 0.13 0.03 -0.01 -0.02 0.00 -0.03 -0.03 -0.01 26 6 -0.02 0.11 0.14 -0.01 0.00 -0.01 0.02 -0.09 -0.08 27 6 -0.08 0.04 -0.02 0.00 0.01 -0.01 0.03 -0.05 0.00 28 1 0.24 -0.32 -0.12 -0.01 0.04 0.01 0.04 0.02 -0.01 29 1 0.11 0.18 0.06 -0.02 -0.04 -0.01 -0.02 -0.02 0.00 30 1 0.05 0.13 0.14 -0.02 -0.01 -0.01 0.01 -0.13 -0.07 31 1 -0.16 -0.08 0.07 0.01 0.03 -0.02 -0.02 -0.01 0.05 32 1 0.04 0.01 -0.03 0.05 0.00 0.01 -0.03 0.05 0.01 33 8 -0.18 -0.08 -0.05 0.01 0.01 0.01 -0.01 0.03 0.00 34 8 0.05 -0.08 0.03 -0.01 0.07 -0.03 0.01 0.01 0.04 35 8 0.05 -0.01 -0.06 -0.01 0.00 0.01 -0.02 -0.01 0.01 36 1 0.02 -0.17 -0.08 0.03 0.21 0.06 0.02 0.21 0.07 37 8 -0.06 -0.07 0.02 0.00 0.00 0.01 0.03 0.03 -0.01 38 1 0.09 -0.01 -0.06 0.01 0.00 0.01 -0.08 -0.01 0.06 39 6 0.37 0.10 -0.11 -0.03 0.00 0.01 -0.02 -0.02 0.02 40 8 -0.11 0.02 0.07 0.01 0.00 0.00 0.00 0.01 -0.01 41 8 -0.08 -0.05 0.12 0.00 0.00 -0.01 0.01 0.01 0.00 42 6 -0.04 0.09 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 43 1 0.05 0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 44 1 -0.04 0.19 -0.06 0.01 -0.02 0.00 -0.01 0.01 0.00 45 1 0.02 0.10 -0.04 0.00 -0.01 0.00 0.00 0.00 0.01 46 6 -0.02 0.03 0.00 -0.12 -0.12 0.05 0.02 0.02 0.00 47 6 0.01 -0.04 -0.03 0.05 -0.20 -0.04 -0.01 0.00 -0.03 48 6 -0.03 -0.02 0.00 -0.11 -0.06 -0.05 -0.01 0.00 -0.01 49 6 -0.03 0.00 0.02 0.06 0.00 0.04 0.04 -0.02 0.01 50 6 -0.01 0.01 0.04 0.08 -0.06 0.05 0.04 0.00 0.03 51 1 -0.04 0.03 -0.02 -0.21 0.00 -0.02 0.02 0.05 0.01 52 1 -0.02 -0.01 0.03 -0.15 -0.04 -0.08 -0.02 0.02 -0.01 53 1 -0.01 0.01 0.05 0.10 0.03 0.12 0.06 -0.04 0.03 54 1 -0.03 -0.02 0.04 0.17 -0.03 0.02 0.03 -0.02 0.03 55 1 0.00 -0.06 -0.03 0.12 -0.42 -0.05 -0.02 -0.01 -0.03 56 8 0.02 -0.04 -0.02 0.19 -0.05 0.07 -0.02 -0.02 -0.01 57 8 0.01 0.02 0.00 -0.01 0.09 -0.01 0.02 0.00 0.00 58 1 -0.07 0.04 0.05 -0.25 0.07 0.20 -0.02 0.02 0.00 59 8 -0.01 0.02 0.00 -0.06 0.11 -0.01 -0.02 0.02 -0.01 60 1 -0.04 0.05 -0.03 -0.15 0.20 -0.14 -0.03 0.02 -0.03 61 8 0.00 0.00 0.01 0.01 0.08 0.06 0.00 -0.01 0.00 62 1 0.03 0.03 0.00 -0.04 0.01 0.02 -0.02 -0.05 -0.02 63 6 -0.02 0.04 0.02 -0.23 -0.13 -0.11 0.00 0.01 0.01 64 8 0.00 0.01 -0.03 -0.04 0.14 -0.09 0.00 0.00 0.00 65 8 -0.01 -0.03 0.05 0.05 -0.01 0.12 -0.01 0.00 0.01 66 6 0.03 0.00 -0.05 0.09 0.02 -0.12 0.01 0.00 -0.01 67 1 0.03 0.00 -0.04 0.07 -0.01 -0.04 0.01 0.00 -0.01 68 1 0.03 0.00 -0.04 0.07 -0.02 -0.02 0.01 0.00 -0.01 69 1 0.04 0.01 -0.05 0.17 -0.02 -0.19 0.00 0.00 0.00 70 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 -- 684.6991 697.8054 707.4951 Red. masses -- 4.3818 2.6800 5.1226 Frc consts -- 1.2103 0.7689 1.5107 IR Inten -- 14.2180 39.0331 32.9505 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.09 -0.09 0.13 0.06 -0.08 -0.10 -0.03 0.04 2 6 0.09 -0.12 0.04 0.01 -0.08 0.07 -0.01 -0.03 -0.06 3 6 0.17 -0.03 0.03 0.06 -0.02 0.00 -0.02 0.00 0.01 4 6 0.03 0.03 -0.12 0.02 0.04 -0.03 0.00 0.00 0.01 5 6 -0.12 -0.03 -0.09 -0.06 0.03 0.00 0.03 0.00 0.00 6 1 0.18 0.03 0.13 0.02 0.04 -0.01 -0.01 0.00 0.02 7 1 -0.03 0.12 -0.12 0.00 0.09 -0.02 -0.01 -0.02 -0.01 8 1 -0.43 -0.08 -0.08 -0.22 -0.02 0.06 0.10 0.02 -0.02 9 1 0.11 -0.13 0.10 0.08 -0.09 0.13 -0.07 -0.04 -0.07 10 8 -0.10 -0.02 -0.01 -0.03 0.00 0.04 0.02 -0.01 -0.03 11 8 -0.03 -0.03 -0.07 -0.05 0.04 0.00 0.03 -0.08 0.00 12 8 -0.01 0.03 0.06 -0.01 0.00 -0.02 0.01 0.00 0.02 13 1 -0.04 0.13 0.21 -0.04 0.04 0.07 0.04 0.00 -0.02 14 8 -0.05 0.07 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 15 1 0.02 0.00 0.07 0.01 0.00 0.04 -0.01 0.00 -0.02 16 6 0.08 -0.03 0.07 0.01 -0.09 -0.03 -0.01 0.09 0.04 17 8 -0.01 -0.03 0.14 0.00 0.01 0.04 0.00 -0.02 -0.01 18 8 0.03 0.07 -0.07 -0.06 -0.04 -0.01 0.07 0.05 0.00 19 6 -0.09 -0.08 0.01 0.03 0.03 0.00 -0.05 -0.05 0.00 20 1 -0.02 -0.01 -0.02 0.05 0.05 -0.01 -0.05 -0.05 0.01 21 1 -0.06 -0.05 -0.03 0.03 0.04 -0.02 -0.04 -0.05 0.01 22 1 -0.15 -0.14 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 0.02 23 6 -0.02 0.03 0.02 0.01 0.01 -0.01 -0.06 0.24 -0.09 24 6 0.05 -0.02 0.01 -0.06 -0.01 -0.04 0.02 -0.10 -0.06 25 6 0.02 0.04 0.01 0.01 -0.06 -0.01 0.07 -0.06 0.04 26 6 -0.03 0.10 0.08 0.03 -0.05 -0.03 -0.03 0.12 0.13 27 6 -0.04 0.04 -0.03 0.02 0.00 0.04 0.03 0.17 -0.07 28 1 -0.05 0.03 0.00 0.02 -0.03 0.01 -0.11 0.38 -0.19 29 1 0.00 0.02 -0.01 0.03 -0.03 0.02 0.07 -0.09 0.00 30 1 0.01 0.11 0.08 -0.02 -0.04 -0.04 -0.03 0.13 0.14 31 1 0.02 0.01 -0.08 0.03 -0.01 0.03 0.06 0.10 -0.08 32 1 0.05 -0.04 0.01 -0.08 0.00 -0.05 -0.01 -0.11 -0.09 33 8 0.02 -0.03 0.00 -0.02 0.02 -0.01 -0.08 -0.03 -0.05 34 8 0.01 0.00 -0.04 -0.04 0.00 0.02 -0.03 -0.02 0.02 35 8 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.01 0.01 36 1 -0.07 -0.41 -0.11 0.15 0.76 0.18 0.09 0.33 0.05 37 8 -0.03 -0.04 0.01 0.00 0.02 -0.01 -0.05 -0.11 0.06 38 1 0.10 0.02 -0.06 -0.07 -0.01 0.04 0.21 0.00 -0.08 39 6 -0.02 0.01 0.00 0.04 0.01 -0.02 -0.11 0.11 0.00 40 8 0.01 0.00 0.00 -0.01 0.00 0.01 0.06 0.02 0.10 41 8 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.03 -0.11 -0.09 42 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.05 -0.11 0.03 43 1 0.00 -0.02 0.00 0.01 -0.01 0.00 0.06 -0.22 0.00 44 1 0.01 -0.03 0.00 0.00 0.01 -0.01 0.07 -0.22 -0.01 45 1 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.06 0.04 -0.10 46 6 -0.03 -0.04 0.00 0.04 0.05 0.00 0.03 0.04 0.00 47 6 0.02 0.00 0.05 -0.03 0.01 -0.08 -0.03 0.01 -0.08 48 6 0.01 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.03 49 6 -0.06 0.03 -0.02 0.09 -0.05 0.03 0.06 -0.03 0.03 50 6 -0.06 0.01 -0.04 0.07 -0.02 0.07 0.05 -0.02 0.08 51 1 -0.04 -0.06 -0.02 0.05 0.05 0.02 0.04 0.02 0.01 52 1 0.03 -0.03 0.03 -0.04 0.04 -0.04 -0.03 0.03 -0.03 53 1 -0.08 0.05 -0.03 0.11 -0.07 0.05 0.07 -0.04 0.04 54 1 -0.06 0.03 -0.04 0.09 -0.03 0.06 0.07 -0.04 0.07 55 1 0.03 0.01 0.05 -0.06 -0.03 -0.08 -0.06 -0.02 -0.08 56 8 0.03 0.02 0.02 -0.04 -0.02 -0.03 -0.04 -0.01 -0.03 57 8 -0.02 0.00 0.00 0.04 -0.01 0.01 0.03 -0.01 0.01 58 1 0.03 -0.03 0.00 -0.05 0.04 0.00 -0.04 0.03 0.01 59 8 0.03 -0.02 0.02 -0.03 0.03 -0.02 -0.02 0.02 -0.02 60 1 0.03 -0.02 0.04 -0.04 0.02 -0.06 -0.03 0.01 -0.04 61 8 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 62 1 0.04 0.08 0.03 -0.08 -0.13 -0.04 -0.05 -0.07 -0.03 63 6 -0.01 -0.03 -0.02 0.03 0.05 0.03 0.04 0.05 0.03 64 8 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 65 8 0.02 0.00 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.00 66 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 68 1 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 69 1 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.02 0.01 0.02 70 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 -- 726.3198 735.3915 745.5996 Red. masses -- 2.6996 4.1965 2.4712 Frc consts -- 0.8391 1.3371 0.8094 IR Inten -- 39.8282 69.6012 70.1456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.04 0.03 0.02 0.00 0.00 0.05 0.01 0.00 2 6 0.06 -0.04 -0.09 -0.01 0.02 0.01 -0.02 0.06 0.04 3 6 0.07 -0.03 0.02 -0.01 0.01 0.00 -0.03 0.03 -0.01 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 5 6 0.03 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.00 6 1 0.12 -0.09 0.07 -0.02 0.01 -0.01 -0.04 0.02 -0.02 7 1 -0.03 0.01 -0.02 0.01 -0.01 0.00 0.01 -0.02 0.02 8 1 0.13 0.05 -0.02 -0.01 -0.01 0.00 -0.02 -0.03 -0.02 9 1 0.05 -0.05 -0.11 -0.02 0.02 0.01 -0.05 0.06 0.04 10 8 0.03 -0.02 -0.08 -0.01 0.00 0.01 -0.02 0.01 0.04 11 8 -0.02 -0.03 -0.03 0.01 0.00 0.01 0.03 0.00 0.00 12 8 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.00 0.03 0.07 0.00 -0.01 -0.02 0.01 -0.01 -0.04 14 8 -0.02 0.03 -0.01 0.01 -0.01 0.00 0.02 -0.02 0.01 15 1 -0.04 0.02 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 16 6 0.01 0.10 0.05 0.00 -0.01 -0.01 -0.01 -0.04 -0.02 17 8 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 18 8 0.09 0.07 0.00 -0.01 -0.01 0.00 -0.04 -0.03 0.00 19 6 -0.07 -0.06 0.00 0.01 0.01 0.00 0.03 0.03 0.00 20 1 -0.06 -0.06 0.00 0.01 0.01 0.00 0.02 0.02 0.00 21 1 -0.05 -0.06 0.01 0.01 0.01 0.00 0.02 0.03 0.00 22 1 -0.04 -0.04 0.02 0.01 0.01 0.00 0.03 0.02 0.00 23 6 0.00 -0.09 0.07 -0.01 0.03 -0.03 -0.01 0.02 -0.03 24 6 -0.02 0.01 0.00 -0.01 0.00 0.04 0.06 0.01 0.03 25 6 -0.01 0.05 -0.02 0.02 0.01 0.00 0.02 0.04 0.00 26 6 -0.02 0.05 0.03 -0.01 0.00 0.00 -0.03 0.02 0.01 27 6 -0.04 -0.02 0.07 -0.02 0.02 -0.04 -0.04 0.00 -0.08 28 1 -0.01 -0.22 0.12 -0.02 0.06 -0.04 0.01 0.08 -0.04 29 1 -0.03 0.05 -0.01 0.02 -0.01 -0.02 0.00 0.01 -0.02 30 1 -0.03 0.10 0.01 -0.01 -0.03 0.02 0.03 -0.03 0.04 31 1 0.01 -0.02 0.02 -0.04 0.02 -0.02 -0.07 0.02 -0.06 32 1 -0.01 -0.02 0.00 -0.03 0.01 0.03 0.11 0.01 0.07 33 8 0.04 -0.01 0.02 0.00 0.00 -0.01 0.02 -0.01 0.01 34 8 -0.02 0.00 -0.03 0.00 0.01 0.05 0.07 -0.01 -0.02 35 8 0.02 -0.03 -0.02 0.02 -0.02 -0.02 0.01 -0.03 -0.02 36 1 0.16 0.76 0.23 0.14 0.55 0.14 0.18 0.78 0.20 37 8 -0.01 0.01 -0.01 -0.02 -0.02 0.02 -0.02 -0.03 0.02 38 1 0.00 0.02 -0.04 0.01 -0.01 0.00 0.03 -0.01 -0.02 39 6 0.07 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.01 0.01 40 8 -0.03 -0.02 -0.05 0.01 0.01 0.02 0.01 0.01 0.01 41 8 -0.02 0.05 0.04 0.00 -0.02 -0.02 0.01 -0.01 -0.02 42 6 -0.02 0.04 -0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 43 1 -0.02 0.09 0.00 0.01 -0.04 0.00 0.01 -0.03 0.00 44 1 -0.03 0.10 0.01 0.01 -0.04 0.00 0.01 -0.03 0.00 45 1 0.04 -0.03 0.05 -0.01 0.02 -0.02 -0.01 0.01 -0.01 46 6 -0.01 0.00 0.01 0.04 -0.07 -0.05 -0.04 -0.01 0.02 47 6 0.00 0.00 -0.01 0.08 0.04 0.27 0.01 -0.01 -0.02 48 6 0.00 0.00 -0.01 0.08 0.12 0.08 -0.02 -0.05 0.02 49 6 0.00 -0.02 0.00 0.05 0.00 -0.10 -0.14 0.02 -0.01 50 6 -0.02 0.00 -0.01 -0.05 -0.06 -0.12 -0.09 0.08 -0.04 51 1 0.00 -0.03 0.00 0.01 -0.08 -0.09 -0.05 -0.01 0.01 52 1 0.00 0.00 0.00 0.02 0.10 -0.02 0.04 -0.07 0.09 53 1 -0.01 -0.01 0.00 0.03 -0.08 -0.18 -0.14 0.05 0.01 54 1 0.00 0.06 -0.01 -0.20 -0.03 -0.07 -0.13 0.23 -0.02 55 1 -0.01 -0.01 -0.02 0.09 0.18 0.28 0.02 -0.01 -0.02 56 8 -0.01 0.01 0.00 0.12 -0.08 -0.02 -0.01 0.04 0.02 57 8 0.01 0.00 0.00 -0.16 -0.02 0.00 0.03 0.01 0.00 58 1 -0.01 0.01 0.00 0.22 -0.12 -0.14 -0.02 0.02 0.03 59 8 0.00 0.00 0.00 -0.03 0.01 -0.02 0.05 -0.04 0.03 60 1 0.00 0.00 0.00 0.03 -0.05 0.06 0.03 0.00 0.04 61 8 0.01 -0.02 0.00 -0.02 -0.06 -0.05 0.03 -0.03 0.00 62 1 -0.04 -0.07 0.01 -0.09 -0.14 -0.05 0.05 0.05 0.11 63 6 0.02 0.02 0.01 -0.01 0.10 0.08 -0.03 -0.09 -0.06 64 8 0.00 0.00 0.00 -0.05 0.04 -0.05 0.02 0.00 0.02 65 8 0.00 0.00 -0.01 -0.08 -0.02 0.08 0.05 0.01 -0.03 66 6 0.00 0.00 0.00 0.06 0.00 -0.08 -0.03 0.00 0.04 67 1 0.00 0.00 0.00 0.05 -0.01 -0.04 -0.02 0.00 0.02 68 1 0.00 0.00 0.00 0.05 -0.01 -0.05 -0.02 0.00 0.03 69 1 0.00 0.00 0.00 0.10 0.00 -0.11 -0.03 -0.01 0.04 70 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 -- 771.4982 783.0313 795.8733 Red. masses -- 6.0127 8.1611 5.7603 Frc consts -- 2.1086 2.9482 2.1497 IR Inten -- 7.5186 16.6824 0.9901 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.03 0.01 -0.29 -0.07 0.10 -0.11 -0.01 -0.02 2 6 -0.03 0.08 0.05 0.00 0.06 0.11 -0.07 -0.19 0.01 3 6 -0.05 0.05 -0.01 0.04 0.00 0.00 -0.09 -0.05 0.01 4 6 -0.02 -0.03 0.01 0.03 -0.03 -0.11 0.05 0.08 -0.03 5 6 0.00 -0.06 0.00 -0.04 -0.03 -0.06 0.00 0.13 0.01 6 1 -0.05 0.04 -0.03 0.03 0.03 0.03 -0.22 0.10 -0.09 7 1 0.01 -0.03 0.04 0.02 -0.02 -0.11 0.03 0.00 -0.11 8 1 0.00 -0.05 -0.04 0.38 0.12 -0.27 -0.27 0.03 0.15 9 1 -0.12 0.08 0.06 -0.03 0.05 0.22 0.08 -0.18 0.02 10 8 -0.04 0.01 0.08 0.03 0.13 0.01 0.05 -0.05 -0.01 11 8 0.08 -0.05 -0.04 0.00 -0.02 -0.02 0.01 0.05 0.06 12 8 -0.01 0.00 -0.01 -0.01 0.02 0.01 0.01 0.01 -0.01 13 1 0.01 -0.03 -0.07 -0.03 0.05 0.09 0.01 -0.02 -0.04 14 8 0.02 -0.02 0.01 -0.01 0.02 0.01 -0.02 0.00 0.00 15 1 0.01 0.01 0.00 0.06 -0.08 0.05 0.06 -0.08 0.06 16 6 -0.06 -0.02 -0.02 0.48 -0.42 -0.10 0.10 -0.04 0.00 17 8 0.00 0.00 -0.02 -0.08 0.08 -0.03 -0.01 0.01 0.02 18 8 -0.05 -0.06 -0.01 -0.09 0.12 0.06 0.02 0.06 0.01 19 6 0.05 0.04 0.00 -0.01 0.01 -0.01 -0.04 -0.03 0.00 20 1 0.04 0.03 0.00 -0.08 -0.05 0.03 -0.03 -0.03 0.00 21 1 0.03 0.04 0.00 -0.01 -0.01 0.04 -0.03 -0.03 0.00 22 1 0.04 0.03 -0.01 0.07 0.05 0.03 -0.03 -0.03 0.00 23 6 0.12 -0.06 0.03 -0.02 0.02 0.03 0.17 -0.06 -0.14 24 6 -0.03 -0.02 -0.02 0.00 -0.01 -0.01 -0.02 0.01 -0.03 25 6 -0.04 0.20 -0.03 0.02 0.02 0.01 -0.07 -0.01 -0.06 26 6 -0.07 0.20 0.15 0.01 0.02 0.02 -0.04 0.04 0.00 27 6 0.07 0.00 -0.08 -0.04 -0.01 -0.04 0.19 0.04 0.06 28 1 0.16 0.12 -0.01 -0.01 0.02 0.04 0.20 0.13 -0.20 29 1 -0.12 0.18 -0.02 0.02 0.02 0.02 -0.11 -0.03 -0.06 30 1 0.05 0.20 0.16 0.05 0.00 0.04 -0.15 0.09 -0.03 31 1 0.14 0.05 -0.15 -0.02 -0.02 -0.06 0.18 0.06 0.07 32 1 -0.02 -0.13 -0.02 0.00 -0.04 -0.01 -0.02 0.04 -0.03 33 8 0.05 -0.13 0.04 0.03 -0.01 0.02 -0.11 -0.02 -0.04 34 8 -0.09 0.02 -0.08 -0.02 0.01 -0.03 0.03 -0.03 0.07 35 8 0.05 -0.02 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 36 1 0.00 -0.02 0.13 0.00 -0.02 -0.02 -0.01 0.05 0.12 37 8 -0.04 -0.05 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 38 1 0.22 0.06 -0.18 0.02 0.00 -0.01 0.06 0.02 -0.05 39 6 -0.16 -0.15 0.13 0.02 0.02 -0.02 -0.19 -0.15 0.13 40 8 0.01 -0.03 -0.13 0.00 0.00 0.00 0.03 0.00 -0.06 41 8 0.05 0.09 0.04 -0.01 0.00 -0.01 0.07 0.05 0.02 42 6 -0.02 0.04 -0.02 0.01 -0.01 0.00 -0.02 0.05 -0.02 43 1 -0.06 0.19 0.01 0.01 -0.02 0.00 -0.06 0.14 -0.01 44 1 -0.04 0.09 0.05 0.00 -0.01 0.00 -0.03 0.06 0.02 45 1 0.06 -0.11 0.12 0.00 -0.01 0.00 0.01 -0.03 0.06 46 6 -0.03 -0.04 0.01 -0.02 -0.02 0.00 0.07 0.06 -0.01 47 6 -0.03 0.00 -0.05 -0.01 0.00 -0.02 0.03 0.01 0.05 48 6 0.00 0.01 -0.04 0.00 0.00 -0.01 0.01 0.02 0.03 49 6 0.10 -0.03 0.04 0.02 -0.01 0.01 -0.05 0.02 -0.03 50 6 0.01 -0.11 0.03 0.00 -0.03 0.00 0.03 0.11 0.02 51 1 0.00 -0.15 0.00 0.00 -0.06 0.00 0.03 0.19 -0.01 52 1 -0.03 0.03 -0.08 -0.01 0.00 -0.02 0.02 0.02 0.04 53 1 0.08 -0.01 0.03 0.02 0.00 0.01 -0.04 -0.02 -0.05 54 1 0.15 -0.18 -0.02 0.04 -0.06 -0.01 -0.08 0.17 0.06 55 1 -0.03 -0.07 -0.05 -0.01 -0.03 -0.02 0.01 0.08 0.06 56 8 -0.01 0.02 0.01 0.00 0.01 0.01 0.01 -0.05 -0.04 57 8 0.01 -0.01 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 58 1 -0.04 0.01 0.02 -0.01 0.00 0.01 0.05 -0.02 -0.04 59 8 -0.03 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 60 1 -0.02 -0.01 -0.04 0.00 0.00 -0.01 0.01 -0.01 0.03 61 8 -0.01 0.04 0.01 0.00 0.02 0.01 0.00 -0.05 -0.02 62 1 -0.08 -0.10 -0.09 -0.02 -0.02 -0.02 0.05 0.03 0.03 63 6 0.09 0.13 0.07 0.03 0.04 0.02 -0.10 -0.13 -0.07 64 8 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 0.02 0.01 0.02 65 8 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.03 0.03 0.01 66 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 67 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 68 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.02 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.01 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 817.6495 824.5738 842.1998 Red. masses -- 4.5114 5.7279 1.8133 Frc consts -- 1.7770 2.2946 0.7578 IR Inten -- 63.8633 13.5832 17.4711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.03 -0.01 0.00 0.00 0.03 0.01 -0.04 2 6 -0.03 -0.11 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 3 6 -0.08 -0.05 0.01 -0.02 -0.01 0.00 0.04 0.02 -0.01 4 6 0.03 0.06 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.01 5 6 0.03 0.12 0.02 0.01 0.02 0.00 -0.11 -0.06 -0.02 6 1 -0.16 0.03 -0.07 -0.03 0.01 -0.02 0.03 0.05 0.01 7 1 0.02 -0.04 -0.11 0.00 -0.01 -0.02 0.03 0.09 0.13 8 1 -0.45 -0.04 0.22 -0.08 -0.01 0.04 0.81 0.21 -0.31 9 1 0.12 -0.10 -0.05 0.02 -0.02 0.00 -0.05 -0.03 0.02 10 8 0.03 -0.06 -0.02 0.00 -0.01 0.00 0.02 0.03 0.00 11 8 0.01 0.07 0.07 0.01 0.01 0.01 -0.03 -0.01 0.00 12 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.02 -0.02 -0.05 0.00 -0.01 -0.01 -0.01 0.01 0.03 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 15 1 0.04 -0.05 0.04 0.01 -0.01 0.01 0.01 -0.03 0.00 16 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.02 0.02 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.03 18 8 0.03 0.03 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 19 6 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 1 -0.02 -0.02 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 21 1 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.01 23 6 0.02 0.00 -0.06 0.03 -0.04 -0.05 0.04 -0.03 -0.06 24 6 -0.04 0.07 0.18 0.31 -0.02 -0.17 0.00 0.00 0.05 25 6 0.01 0.05 0.02 0.03 -0.15 0.01 -0.03 -0.05 -0.02 26 6 0.01 -0.08 -0.08 -0.05 -0.01 -0.04 -0.02 0.01 0.00 27 6 0.00 0.01 -0.04 -0.02 0.00 -0.01 0.05 0.00 0.06 28 1 0.02 0.07 -0.08 0.05 -0.03 -0.03 0.05 -0.03 -0.06 29 1 0.06 0.03 -0.04 -0.07 -0.21 0.01 -0.05 -0.10 -0.08 30 1 0.03 -0.15 -0.03 -0.08 0.01 -0.05 -0.11 0.07 -0.04 31 1 -0.10 0.07 0.04 -0.05 0.02 0.01 0.06 -0.05 0.06 32 1 0.01 0.15 0.24 0.35 0.00 -0.15 -0.01 0.06 0.05 33 8 0.02 -0.04 0.00 -0.10 0.14 -0.02 -0.03 0.04 -0.02 34 8 0.05 0.04 -0.01 0.12 0.07 -0.04 0.02 0.01 0.03 35 8 0.04 -0.03 -0.07 -0.08 0.05 0.12 0.01 0.00 -0.01 36 1 0.04 0.00 -0.03 -0.02 0.12 -0.03 0.00 0.01 0.02 37 8 -0.01 -0.01 0.01 0.03 0.02 -0.01 0.00 0.01 0.00 38 1 -0.09 -0.04 0.09 0.03 0.02 -0.01 0.02 0.01 -0.02 39 6 -0.05 0.02 0.00 -0.01 -0.07 0.06 -0.04 -0.02 0.00 40 8 0.02 0.02 0.05 0.00 -0.01 -0.05 0.02 0.01 0.04 41 8 0.00 -0.02 -0.04 0.03 0.03 0.05 0.00 -0.01 -0.02 42 6 0.00 0.00 0.01 -0.01 0.03 -0.01 -0.01 0.03 0.00 43 1 0.01 -0.06 -0.01 -0.03 0.10 0.00 -0.01 -0.01 -0.01 44 1 0.01 -0.05 -0.01 -0.03 0.07 0.02 0.00 -0.01 -0.01 45 1 -0.04 0.06 -0.05 0.04 -0.05 0.06 -0.04 0.07 -0.04 46 6 -0.11 -0.09 0.00 -0.14 -0.17 0.03 -0.02 -0.01 -0.01 47 6 -0.03 -0.02 -0.04 -0.02 0.02 -0.03 0.00 -0.01 0.01 48 6 -0.07 -0.07 0.00 0.04 0.03 -0.03 -0.03 -0.03 0.01 49 6 0.04 -0.01 0.00 -0.08 0.01 0.03 0.01 0.00 -0.02 50 6 -0.06 -0.12 -0.15 -0.08 -0.07 0.14 -0.01 -0.02 -0.06 51 1 -0.05 -0.20 0.04 -0.15 -0.45 -0.12 -0.01 -0.02 0.02 52 1 -0.06 -0.13 -0.02 0.06 0.05 0.02 -0.03 -0.07 -0.01 53 1 0.10 0.01 0.10 -0.20 0.11 -0.07 0.05 -0.01 0.02 54 1 -0.06 -0.22 -0.16 -0.02 0.00 0.12 -0.07 -0.05 -0.05 55 1 0.05 -0.09 -0.05 -0.04 -0.02 -0.03 0.03 0.00 0.00 56 8 -0.02 0.09 0.09 0.01 0.01 -0.02 -0.01 0.03 0.03 57 8 0.07 0.03 -0.02 -0.03 -0.01 0.01 0.03 0.01 -0.01 58 1 -0.06 0.05 0.06 0.00 -0.03 0.01 -0.01 0.02 0.01 59 8 0.03 -0.02 0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 60 1 -0.04 0.07 -0.06 0.04 -0.07 0.03 -0.03 0.04 -0.02 61 8 0.00 0.07 0.04 0.01 0.00 -0.01 0.00 0.01 0.01 62 1 -0.05 -0.01 -0.01 0.03 0.05 0.04 -0.01 0.00 0.00 63 6 0.11 0.13 0.07 0.12 0.16 0.08 0.02 0.02 0.01 64 8 -0.02 -0.02 -0.02 -0.03 -0.01 -0.02 0.00 -0.01 0.00 65 8 -0.02 -0.04 -0.01 -0.03 -0.04 -0.02 0.00 -0.01 0.00 66 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 67 1 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 69 1 0.00 0.00 -0.01 0.02 -0.01 -0.03 0.00 0.00 0.00 70 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 -- 855.2883 858.9985 885.4265 Red. masses -- 3.9894 3.0691 3.6092 Frc consts -- 1.7194 1.3343 1.6671 IR Inten -- 4.0459 10.0954 31.8985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 -0.01 0.02 -0.08 0.01 -0.03 0.05 2 6 0.01 0.02 0.00 -0.01 -0.07 0.00 -0.03 -0.01 0.02 3 6 0.01 0.00 0.00 -0.06 -0.01 0.00 0.08 -0.01 -0.01 4 6 0.00 -0.01 0.00 0.01 0.04 0.00 0.01 -0.02 0.01 5 6 0.06 0.00 0.00 -0.13 0.05 -0.01 0.06 -0.09 0.00 6 1 0.03 -0.03 0.01 -0.13 0.07 -0.05 0.09 0.00 0.03 7 1 -0.02 -0.03 -0.03 0.06 0.03 0.05 -0.03 0.07 0.03 8 1 -0.32 -0.11 0.11 0.57 0.24 -0.18 -0.06 -0.13 0.05 9 1 -0.02 0.02 0.02 0.09 -0.05 -0.07 -0.05 -0.03 0.12 10 8 -0.02 0.01 0.00 0.05 -0.05 0.01 -0.02 0.09 -0.05 11 8 -0.01 -0.01 -0.04 0.02 0.06 0.06 -0.05 -0.01 0.01 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 13 1 0.00 0.01 0.01 0.02 -0.03 -0.07 -0.03 0.04 0.11 14 8 -0.01 0.00 -0.01 0.02 -0.01 0.02 -0.03 0.02 -0.02 15 1 -0.02 0.03 -0.01 0.07 -0.09 0.05 -0.06 0.05 -0.04 16 6 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.02 0.01 0.01 17 8 -0.01 0.00 -0.02 0.02 0.00 0.05 -0.01 0.00 -0.03 18 8 0.00 0.00 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 19 6 0.01 0.01 0.00 -0.03 -0.03 0.00 0.02 0.02 0.00 20 1 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 -0.01 0.01 21 1 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.01 22 1 0.03 0.02 0.01 -0.07 -0.06 -0.02 0.04 0.03 0.01 23 6 0.06 -0.08 -0.02 -0.01 0.02 0.04 0.04 -0.01 -0.05 24 6 0.04 -0.01 -0.02 0.00 0.04 -0.03 -0.05 0.05 0.15 25 6 -0.13 0.07 -0.10 0.01 0.13 0.02 0.03 -0.07 0.05 26 6 -0.02 0.04 0.04 0.03 -0.08 -0.05 -0.02 -0.01 -0.03 27 6 0.08 -0.14 0.12 -0.03 0.01 -0.06 0.00 0.06 0.01 28 1 0.14 -0.10 0.05 0.02 0.07 0.04 0.01 -0.02 -0.07 29 1 -0.24 0.01 -0.12 0.05 0.24 0.12 0.09 -0.12 -0.05 30 1 -0.06 0.12 -0.01 0.15 -0.18 0.02 -0.09 0.00 -0.05 31 1 0.10 -0.31 0.14 -0.09 0.12 -0.03 0.01 0.11 -0.01 32 1 0.11 -0.08 0.03 0.09 -0.03 0.04 -0.01 0.22 0.22 33 8 0.05 -0.02 0.06 0.05 -0.12 0.05 -0.02 0.02 -0.03 34 8 0.01 0.03 -0.03 0.02 0.01 -0.07 0.04 -0.01 -0.06 35 8 0.00 0.00 0.01 -0.01 -0.02 0.00 0.04 -0.01 -0.06 36 1 -0.06 -0.02 0.22 -0.01 -0.02 0.01 0.07 0.05 -0.10 37 8 0.01 0.03 -0.03 0.00 -0.01 0.01 0.00 0.00 0.01 38 1 0.01 0.03 -0.04 -0.11 -0.05 0.08 0.01 0.00 0.01 39 6 -0.06 0.03 -0.11 -0.01 0.03 -0.02 -0.04 -0.03 0.03 40 8 0.07 0.07 0.22 0.00 0.01 0.01 0.01 0.00 0.00 41 8 -0.06 -0.06 -0.16 -0.02 -0.01 -0.03 0.02 0.00 0.01 42 6 -0.02 0.06 0.01 0.01 -0.02 0.01 -0.01 0.01 -0.01 43 1 0.03 -0.19 -0.05 0.01 -0.05 0.00 -0.01 0.02 0.00 44 1 0.03 -0.14 -0.08 0.02 -0.04 0.00 -0.01 0.01 0.00 45 1 -0.20 0.33 -0.22 -0.01 0.02 -0.02 0.00 0.00 0.01 46 6 -0.02 -0.03 0.02 0.00 -0.02 0.03 0.07 0.03 0.00 47 6 0.00 0.01 -0.02 0.00 0.01 -0.04 0.02 -0.03 -0.11 48 6 0.04 0.04 -0.02 0.07 0.08 -0.04 0.11 0.13 -0.08 49 6 -0.03 0.00 0.03 -0.06 -0.01 0.06 -0.14 -0.02 0.12 50 6 0.00 0.01 0.07 0.01 0.01 0.12 0.02 -0.10 0.00 51 1 -0.03 -0.08 -0.03 -0.03 -0.07 -0.04 0.09 0.08 0.05 52 1 0.04 0.07 0.02 0.09 0.16 0.05 0.20 0.28 0.15 53 1 -0.07 0.02 -0.02 -0.15 0.04 -0.04 -0.25 0.10 0.02 54 1 0.07 0.04 0.05 0.16 0.06 0.08 0.17 -0.26 -0.05 55 1 -0.03 -0.01 -0.02 -0.07 -0.04 -0.04 -0.05 -0.25 -0.10 56 8 0.01 -0.02 -0.02 0.01 -0.03 -0.04 0.00 0.01 0.03 57 8 -0.03 -0.02 0.01 -0.06 -0.03 0.02 -0.09 -0.05 0.03 58 1 0.00 -0.02 0.00 -0.01 -0.05 0.00 -0.10 -0.07 0.06 59 8 -0.01 0.01 0.00 -0.02 0.02 0.00 -0.02 0.01 0.00 60 1 0.03 -0.06 0.03 0.07 -0.12 0.06 0.16 -0.24 0.11 61 8 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.01 0.03 -0.02 62 1 0.01 -0.01 -0.02 0.02 0.01 -0.01 0.01 0.04 0.01 63 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 64 8 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 65 8 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 -0.01 0.01 0.00 -0.01 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 68 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 69 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 70 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 -- 892.2185 902.2272 913.5323 Red. masses -- 4.3253 4.3702 4.7478 Frc consts -- 2.0287 2.0960 2.3345 IR Inten -- 20.7099 8.7251 11.4134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.07 0.01 -0.03 0.02 0.00 0.04 0.01 2 6 0.05 0.05 -0.04 -0.03 -0.04 0.03 0.02 0.04 -0.06 3 6 -0.11 0.02 0.01 0.03 -0.02 -0.01 0.01 0.04 0.00 4 6 -0.03 0.02 -0.01 0.02 0.01 0.00 -0.03 -0.03 0.00 5 6 -0.08 0.16 -0.01 0.03 -0.07 0.01 -0.01 0.04 -0.01 6 1 -0.09 -0.04 -0.03 0.00 0.04 -0.01 0.06 -0.03 0.04 7 1 0.04 -0.13 -0.04 0.00 0.07 0.02 -0.02 -0.06 -0.01 8 1 -0.03 0.20 -0.08 0.07 -0.08 0.05 -0.10 0.05 -0.09 9 1 0.04 0.07 -0.23 0.02 -0.05 0.13 -0.08 0.05 -0.12 10 8 0.03 -0.15 0.11 -0.01 0.07 -0.06 0.00 -0.04 0.08 11 8 0.08 -0.02 -0.05 -0.03 0.03 0.03 -0.02 -0.04 -0.06 12 8 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.00 13 1 0.04 -0.07 -0.18 -0.02 0.03 0.07 0.01 -0.02 -0.04 14 8 0.06 -0.04 0.03 -0.03 0.02 -0.01 0.02 -0.01 0.01 15 1 0.08 -0.06 0.05 -0.02 0.00 -0.01 -0.01 0.03 -0.02 16 6 0.04 -0.03 -0.02 -0.02 0.02 0.01 0.02 -0.03 -0.01 17 8 0.01 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 0.00 18 8 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 19 6 -0.02 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 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 -0.02 0.00 0.00 0.01 0.01 0.01 0.00 22 1 -0.06 -0.05 -0.01 0.02 0.01 0.00 0.01 0.01 0.00 23 6 -0.05 -0.03 0.00 0.03 0.02 0.02 -0.12 0.10 0.05 24 6 0.03 -0.07 0.02 0.08 0.00 -0.19 0.00 0.07 0.04 25 6 0.00 -0.08 -0.01 -0.02 0.11 -0.03 -0.16 0.04 -0.11 26 6 -0.02 0.09 0.07 0.02 -0.06 -0.03 0.03 -0.02 -0.01 27 6 -0.05 -0.09 -0.02 0.03 0.01 0.01 0.24 0.01 0.16 28 1 -0.01 -0.06 0.05 0.04 0.08 0.01 -0.30 0.13 -0.11 29 1 -0.08 -0.20 -0.11 -0.03 0.24 0.14 -0.24 -0.03 -0.17 30 1 -0.02 0.14 0.05 0.10 -0.11 0.00 -0.13 0.03 -0.05 31 1 -0.08 -0.25 0.03 0.02 0.07 0.00 0.38 -0.08 0.06 32 1 -0.04 -0.07 -0.04 0.10 -0.18 -0.21 0.11 0.19 0.15 33 8 0.02 0.13 0.00 -0.01 -0.09 0.03 -0.08 -0.12 -0.09 34 8 -0.04 -0.01 0.01 0.02 0.01 0.05 0.11 0.03 0.03 35 8 0.00 0.01 0.01 -0.05 0.01 0.07 0.03 -0.01 -0.02 36 1 0.02 0.08 0.02 -0.04 0.11 0.12 -0.06 -0.01 0.26 37 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 38 1 0.10 0.05 -0.10 -0.09 -0.04 0.07 -0.01 -0.02 0.04 39 6 0.04 -0.01 -0.02 -0.02 0.02 0.00 0.11 0.13 0.00 40 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.01 -0.11 41 8 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.07 42 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.05 -0.12 0.03 43 1 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 -0.01 0.05 44 1 -0.01 0.02 -0.01 0.01 -0.02 0.00 0.03 -0.01 0.05 45 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.12 -0.20 0.10 46 6 0.14 0.08 -0.06 0.21 0.00 -0.11 -0.02 -0.06 0.00 47 6 0.01 -0.03 -0.03 -0.03 0.00 0.05 0.00 0.00 -0.02 48 6 0.03 0.04 -0.05 -0.05 -0.06 -0.04 0.01 0.02 -0.01 49 6 -0.09 -0.01 0.05 -0.12 0.01 -0.04 -0.07 0.00 0.01 50 6 0.00 -0.13 -0.08 -0.02 -0.18 -0.05 0.00 -0.02 0.01 51 1 0.20 0.19 0.09 0.31 0.06 0.07 -0.01 -0.11 -0.01 52 1 0.08 0.09 0.04 -0.04 -0.17 -0.10 0.05 0.03 0.05 53 1 -0.16 0.09 0.01 -0.22 0.16 -0.09 -0.10 0.04 -0.01 54 1 0.01 -0.37 -0.10 -0.10 -0.37 -0.05 -0.02 -0.01 0.02 55 1 0.02 -0.19 -0.04 0.06 -0.05 0.04 -0.01 -0.03 -0.02 56 8 -0.02 0.03 0.07 -0.06 0.05 0.07 0.00 0.01 0.01 57 8 -0.01 -0.02 0.00 0.07 0.02 -0.03 -0.01 -0.01 0.01 58 1 -0.05 -0.01 0.02 0.05 0.05 -0.05 -0.02 -0.01 0.01 59 8 0.00 0.00 0.01 0.03 -0.03 0.03 0.01 -0.01 0.01 60 1 0.07 -0.10 0.05 -0.02 0.05 0.00 0.03 -0.04 0.02 61 8 0.01 0.05 0.00 0.01 0.07 0.03 0.01 0.01 0.00 62 1 -0.01 0.04 0.02 0.04 0.13 0.09 0.03 0.05 0.02 63 6 -0.05 -0.04 0.00 -0.05 -0.04 0.04 0.02 0.02 0.02 64 8 0.00 0.00 0.01 -0.03 0.02 0.01 -0.02 0.01 0.00 65 8 -0.03 0.02 0.03 -0.06 0.04 0.06 -0.01 0.00 0.00 66 6 0.02 0.00 -0.02 0.05 0.00 -0.06 0.01 0.00 -0.02 67 1 0.02 0.00 -0.03 0.04 0.00 -0.04 0.00 0.00 0.00 68 1 0.01 0.00 -0.02 0.03 0.00 -0.04 0.01 0.00 0.00 69 1 0.01 0.01 -0.01 0.05 0.01 -0.05 0.02 0.00 -0.02 70 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 -- 924.5232 931.6067 944.1644 Red. masses -- 3.2270 3.3796 3.3319 Frc consts -- 1.6251 1.7281 1.7500 IR Inten -- 47.8447 22.6893 12.7047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.01 -0.01 0.03 0.00 -0.04 0.02 -0.05 2 6 0.01 0.07 -0.06 0.00 0.04 -0.04 -0.06 0.04 -0.01 3 6 0.06 0.06 0.01 0.07 0.04 0.00 0.17 0.06 0.00 4 6 -0.06 -0.05 0.03 -0.05 -0.04 0.03 -0.10 -0.07 0.09 5 6 0.00 0.06 -0.04 0.01 0.04 -0.04 0.03 0.05 -0.08 6 1 0.16 -0.08 0.06 0.13 -0.05 0.04 0.26 -0.07 0.04 7 1 -0.05 -0.05 0.04 -0.05 -0.02 0.04 -0.11 0.03 0.14 8 1 -0.21 0.07 -0.16 -0.15 0.04 -0.12 -0.23 0.04 -0.18 9 1 -0.16 0.08 -0.21 -0.13 0.05 -0.15 -0.25 0.06 -0.18 10 8 0.02 -0.07 0.08 0.01 -0.04 0.05 0.04 -0.05 0.00 11 8 -0.04 -0.05 -0.01 -0.05 -0.02 0.01 -0.12 0.01 0.08 12 8 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 13 1 0.00 0.01 0.00 0.00 0.02 0.02 -0.05 0.05 0.12 14 8 0.04 -0.02 0.02 0.03 -0.01 0.01 0.05 -0.01 0.02 15 1 -0.06 0.09 -0.06 -0.06 0.08 -0.06 -0.17 0.19 -0.16 16 6 0.03 -0.03 -0.01 0.02 -0.02 -0.01 0.02 0.00 -0.03 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.01 0.03 18 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 22 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.06 -0.04 -0.01 23 6 0.03 -0.07 0.06 0.03 -0.03 0.05 0.09 0.08 -0.15 24 6 -0.05 0.08 0.02 0.05 0.02 -0.12 0.00 -0.05 0.02 25 6 0.07 -0.05 0.07 0.03 0.05 0.01 -0.02 0.04 -0.02 26 6 -0.04 -0.02 -0.04 -0.01 -0.05 -0.04 0.03 -0.03 0.01 27 6 0.01 0.13 0.00 0.04 0.09 0.01 -0.08 -0.10 -0.01 28 1 -0.02 -0.24 0.08 -0.02 -0.13 0.04 0.19 0.30 -0.16 29 1 0.17 0.03 0.11 0.08 0.19 0.15 -0.04 0.02 -0.04 30 1 -0.11 -0.01 -0.06 0.00 -0.08 -0.03 0.11 -0.03 0.02 31 1 0.13 0.39 -0.15 0.12 0.31 -0.10 -0.25 -0.30 0.18 32 1 -0.02 0.17 0.06 0.01 -0.09 -0.18 0.02 -0.11 0.02 33 8 -0.03 -0.04 -0.03 -0.04 -0.06 -0.01 0.04 0.02 0.05 34 8 0.02 -0.01 -0.04 0.00 0.00 0.08 -0.01 0.01 -0.01 35 8 0.02 0.00 -0.03 -0.04 0.01 0.05 0.00 -0.01 0.01 36 1 0.06 0.02 -0.16 -0.01 0.04 -0.01 -0.03 -0.02 0.06 37 8 0.01 -0.01 0.01 0.01 0.00 0.00 0.01 0.01 -0.02 38 1 0.02 0.00 -0.01 -0.05 -0.03 0.04 -0.07 -0.02 0.06 39 6 -0.04 -0.06 -0.02 -0.03 -0.03 -0.01 -0.04 0.02 0.05 40 8 0.04 -0.01 0.07 0.02 -0.01 0.04 -0.02 0.02 -0.06 41 8 -0.01 0.01 -0.05 -0.01 0.01 -0.03 0.03 0.00 0.03 42 6 -0.03 0.07 -0.02 -0.02 0.04 -0.01 0.03 -0.06 0.01 43 1 -0.01 -0.01 -0.03 0.00 -0.01 -0.02 0.01 0.01 0.02 44 1 -0.01 0.00 -0.03 -0.01 -0.01 -0.02 0.02 -0.01 0.03 45 1 -0.07 0.12 -0.06 -0.04 0.07 -0.04 0.05 -0.10 0.05 46 6 0.10 -0.09 0.01 -0.13 0.14 -0.05 0.01 -0.02 0.01 47 6 -0.05 0.05 0.04 0.08 -0.08 -0.02 -0.01 0.01 -0.01 48 6 -0.04 -0.05 -0.02 0.04 0.06 0.02 0.00 0.00 0.00 49 6 -0.04 0.01 -0.04 0.05 0.00 0.04 0.00 0.00 0.00 50 6 0.02 0.00 0.09 -0.05 -0.03 -0.12 0.01 0.01 0.00 51 1 0.12 -0.17 0.00 -0.16 0.28 -0.01 0.02 -0.03 0.01 52 1 -0.06 -0.15 -0.11 0.05 0.17 0.12 0.00 0.00 0.00 53 1 -0.09 0.06 -0.08 0.10 -0.06 0.09 0.00 0.00 0.00 54 1 0.07 0.16 0.08 -0.16 -0.32 -0.11 0.03 0.05 0.00 55 1 -0.05 0.15 0.03 0.10 -0.21 -0.02 -0.02 0.02 -0.01 56 8 -0.02 -0.01 -0.04 0.02 0.02 0.07 0.00 0.00 -0.01 57 8 0.05 0.02 -0.02 -0.05 -0.02 0.02 0.00 0.00 0.00 58 1 0.09 0.04 -0.07 -0.10 -0.04 0.09 0.00 0.00 0.00 59 8 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 60 1 -0.04 0.06 -0.02 0.04 -0.06 0.03 0.00 0.00 0.00 61 8 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 62 1 0.04 0.09 0.07 -0.05 -0.10 -0.07 0.00 0.00 0.00 63 6 -0.01 -0.02 0.03 0.01 0.03 -0.04 0.00 -0.01 0.01 64 8 -0.04 0.02 0.01 0.06 -0.04 -0.01 -0.01 0.01 0.00 65 8 -0.04 0.02 0.02 0.05 -0.03 -0.03 -0.01 0.00 0.00 66 6 0.03 0.00 -0.05 -0.05 -0.01 0.07 0.01 0.00 -0.01 67 1 0.02 -0.01 -0.01 -0.03 0.01 0.01 0.00 0.00 0.00 68 1 0.02 -0.01 -0.01 -0.03 0.02 0.01 0.00 0.00 0.00 69 1 0.05 0.00 -0.06 -0.08 0.01 0.10 0.01 0.00 -0.01 70 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 -- 980.9109 988.1835 1013.0740 Red. masses -- 3.1102 3.9024 4.1728 Frc consts -- 1.7632 2.2452 2.5232 IR Inten -- 28.0344 106.0490 47.9545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.06 -0.05 -0.13 0.00 -0.01 -0.02 2 6 0.00 0.00 0.02 -0.04 -0.08 0.21 0.02 0.03 0.05 3 6 0.00 0.01 0.00 0.00 0.10 -0.02 -0.03 -0.01 0.01 4 6 -0.01 0.00 0.01 -0.12 0.02 0.15 -0.01 0.02 -0.02 5 6 0.00 0.00 -0.01 0.08 -0.05 -0.13 -0.01 0.01 0.01 6 1 -0.01 0.02 -0.01 -0.17 0.29 -0.16 -0.02 -0.03 0.00 7 1 -0.01 0.02 0.02 -0.11 0.22 0.31 0.00 -0.02 -0.04 8 1 -0.01 -0.01 0.00 -0.16 -0.15 0.00 0.04 -0.02 0.09 9 1 0.00 -0.01 0.02 0.05 -0.09 0.33 0.03 0.03 0.07 10 8 0.00 0.00 -0.01 -0.01 0.03 -0.08 -0.01 -0.01 -0.01 11 8 0.01 0.00 -0.01 0.10 0.05 -0.06 0.04 -0.04 -0.07 12 8 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.01 13 1 0.00 0.00 -0.01 0.00 -0.07 -0.11 0.01 -0.01 -0.04 14 8 0.01 0.00 0.00 0.08 -0.05 0.03 0.02 -0.01 0.01 15 1 -0.02 0.02 -0.02 -0.21 0.22 -0.21 0.03 -0.02 0.02 16 6 0.00 0.00 -0.01 0.01 0.03 -0.09 0.00 0.01 -0.01 17 8 0.01 0.00 0.01 0.07 0.05 0.07 0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.02 0.01 0.04 0.00 0.00 0.00 19 6 -0.01 -0.01 0.00 -0.08 -0.08 0.00 -0.01 -0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.05 -0.04 -0.04 0.00 -0.01 0.00 22 1 -0.01 -0.01 0.00 -0.15 -0.12 -0.03 -0.01 -0.01 0.00 23 6 0.00 0.00 0.00 -0.07 -0.03 0.08 0.11 -0.04 0.00 24 6 0.00 0.05 0.04 0.00 0.01 -0.01 -0.08 0.15 -0.12 25 6 -0.02 -0.04 0.02 -0.01 -0.03 0.00 0.08 -0.11 0.08 26 6 -0.01 0.01 0.00 0.00 0.04 0.01 -0.15 0.01 -0.01 27 6 0.00 -0.02 0.00 0.05 0.01 -0.02 -0.07 -0.07 0.09 28 1 0.02 0.04 0.00 -0.09 -0.09 0.08 0.24 0.02 0.09 29 1 -0.01 -0.09 -0.04 -0.04 -0.06 -0.03 0.24 0.10 0.25 30 1 -0.03 0.03 -0.01 0.00 0.00 0.03 -0.42 0.21 -0.15 31 1 -0.02 -0.06 0.02 0.14 0.04 -0.11 -0.08 -0.11 0.10 32 1 0.10 0.17 0.14 -0.02 0.04 -0.02 -0.07 0.22 -0.10 33 8 0.01 -0.01 0.01 -0.01 0.00 -0.02 0.02 -0.08 0.06 34 8 0.03 0.02 -0.10 0.01 0.00 0.01 0.04 0.00 0.03 35 8 0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.01 -0.01 36 1 0.03 0.04 0.00 0.00 0.00 0.01 0.08 0.03 -0.22 37 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 0.04 -0.03 38 1 0.02 0.01 -0.02 0.07 0.02 -0.06 0.10 0.08 -0.14 39 6 0.00 0.02 0.00 0.04 0.00 -0.03 -0.07 0.07 0.01 40 8 -0.01 0.02 -0.01 0.00 -0.01 0.02 -0.08 0.18 -0.06 41 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 42 6 0.01 -0.03 0.01 -0.01 0.02 0.00 0.10 -0.18 0.08 43 1 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.04 -0.14 0.06 44 1 0.01 -0.01 0.01 0.00 0.00 -0.01 0.09 -0.13 0.04 45 1 0.01 -0.02 0.01 -0.01 0.03 -0.02 0.01 -0.06 -0.01 46 6 -0.06 0.14 -0.10 0.00 -0.01 0.01 0.00 -0.01 -0.01 47 6 0.03 -0.04 0.19 0.00 0.00 -0.02 0.01 -0.01 -0.03 48 6 0.00 -0.08 -0.06 0.00 0.01 0.01 -0.01 0.02 0.03 49 6 -0.01 0.06 0.02 0.00 0.00 0.00 0.02 0.00 -0.01 50 6 -0.03 -0.08 0.17 0.00 0.01 -0.01 -0.03 0.00 -0.02 51 1 -0.12 0.17 -0.16 0.01 -0.01 0.01 0.00 0.00 0.00 52 1 -0.11 -0.24 -0.34 0.01 0.03 0.04 0.01 0.07 0.08 53 1 -0.24 0.20 -0.20 0.02 -0.02 0.02 0.08 -0.05 0.04 54 1 0.16 -0.41 0.09 -0.03 0.03 0.00 -0.07 0.02 -0.01 55 1 0.06 0.01 0.19 0.00 0.00 -0.02 0.03 -0.03 -0.03 56 8 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.01 57 8 0.05 0.04 -0.04 -0.01 0.00 0.00 -0.01 -0.01 0.01 58 1 0.18 0.04 -0.13 -0.02 0.00 0.01 -0.06 -0.01 0.04 59 8 -0.04 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 60 1 -0.08 0.10 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 61 8 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 63 6 -0.03 0.05 -0.05 0.00 0.00 0.00 0.01 -0.02 0.01 64 8 0.07 -0.04 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.01 65 8 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.04 -0.01 0.07 0.00 0.00 -0.01 0.01 0.00 -0.02 67 1 -0.03 0.03 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 68 1 -0.04 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 69 1 -0.11 0.02 0.12 0.01 0.00 -0.01 0.02 0.00 -0.02 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 1020.0801 1035.3008 1041.8872 Red. masses -- 2.9083 5.1749 3.6686 Frc consts -- 1.7831 3.2680 2.3463 IR Inten -- 15.6612 215.1742 155.8411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 -0.11 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.18 0.05 0.02 -0.01 -0.03 0.02 0.00 -0.01 3 6 0.02 -0.10 0.06 -0.01 0.00 0.00 -0.01 0.01 0.00 4 6 0.01 0.07 -0.07 0.00 0.01 0.01 -0.01 0.01 0.00 5 6 -0.02 0.02 0.06 0.01 -0.02 -0.01 0.00 0.00 0.00 6 1 0.16 -0.36 0.08 -0.01 0.00 0.00 -0.01 0.00 0.01 7 1 0.04 -0.18 -0.22 0.00 0.03 0.02 0.00 0.00 0.00 8 1 0.19 -0.14 0.56 -0.01 -0.03 0.02 0.00 -0.01 0.02 9 1 -0.13 0.18 0.09 0.03 -0.01 0.00 0.03 0.00 0.02 10 8 -0.01 0.02 0.00 -0.01 0.02 0.02 -0.01 0.01 0.01 11 8 -0.07 -0.05 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.02 12 8 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 0.12 0.20 0.00 -0.01 -0.01 0.01 -0.02 -0.04 14 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.15 -0.13 0.11 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 -0.02 0.04 -0.11 0.00 0.00 -0.02 0.00 0.00 0.00 17 8 0.10 0.07 0.06 0.01 0.01 0.01 0.00 0.00 0.00 18 8 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.10 -0.09 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 -0.06 -0.05 -0.05 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 -0.15 -0.11 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 23 6 0.03 0.02 0.03 0.07 -0.15 0.05 -0.02 0.07 -0.04 24 6 0.00 0.00 0.01 0.14 -0.14 0.14 -0.03 0.06 -0.06 25 6 -0.02 0.00 0.00 0.04 0.14 -0.01 0.00 -0.03 0.00 26 6 0.01 0.00 0.02 -0.01 -0.03 -0.04 -0.02 0.00 -0.01 27 6 0.03 0.00 -0.02 0.03 0.03 -0.01 -0.01 -0.02 0.03 28 1 0.00 0.03 0.00 -0.07 -0.37 0.02 0.02 0.16 -0.03 29 1 -0.04 -0.03 -0.03 -0.06 0.03 -0.09 0.05 0.04 0.07 30 1 0.04 -0.02 0.03 0.17 -0.12 0.04 -0.14 0.07 -0.06 31 1 0.08 0.05 -0.07 0.11 0.33 -0.13 -0.06 -0.14 0.10 32 1 -0.01 0.05 0.00 0.03 -0.23 0.02 0.00 0.06 -0.02 33 8 -0.03 -0.01 -0.03 -0.07 0.10 -0.12 0.02 -0.04 0.05 34 8 0.00 0.00 0.01 -0.10 -0.03 -0.03 0.03 0.03 0.02 35 8 0.01 0.00 -0.01 -0.03 -0.02 0.03 0.00 0.00 0.00 36 1 0.00 0.00 0.03 -0.01 0.04 0.01 0.02 0.05 -0.02 37 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 38 1 0.02 0.01 -0.01 -0.06 -0.04 0.07 0.01 0.01 -0.02 39 6 0.00 -0.01 0.00 -0.03 0.00 -0.01 0.01 0.01 0.01 40 8 0.01 -0.02 0.01 -0.09 0.23 -0.04 0.04 -0.09 0.01 41 8 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.01 42 6 -0.01 0.02 -0.01 0.10 -0.18 0.10 -0.04 0.06 -0.04 43 1 0.00 0.01 -0.01 0.03 -0.15 0.06 -0.01 0.06 -0.02 44 1 -0.01 0.01 -0.01 0.09 -0.12 0.03 -0.03 0.04 -0.01 45 1 -0.01 0.01 0.00 -0.03 0.01 -0.05 0.02 -0.01 0.02 46 6 0.00 0.00 0.00 0.00 0.06 0.14 -0.06 0.09 0.22 47 6 0.01 0.00 0.00 -0.06 0.08 -0.01 -0.11 0.15 -0.05 48 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.04 -0.01 0.01 49 6 -0.01 0.00 0.00 -0.03 -0.02 -0.02 -0.05 0.00 -0.05 50 6 0.01 0.00 0.00 0.04 -0.07 -0.03 0.02 -0.17 -0.05 51 1 0.00 0.00 0.00 -0.01 0.18 0.18 -0.11 0.44 0.33 52 1 0.00 0.00 0.00 -0.02 -0.11 -0.08 -0.05 -0.08 -0.05 53 1 -0.01 0.00 -0.01 -0.10 0.07 -0.08 -0.15 0.12 -0.12 54 1 0.00 0.00 0.00 0.06 -0.07 -0.03 0.03 -0.25 -0.06 55 1 0.00 0.00 0.00 -0.12 0.22 0.00 -0.18 0.36 -0.04 56 8 0.00 0.00 0.00 0.06 -0.06 -0.05 0.13 -0.11 -0.05 57 8 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.02 58 1 0.00 0.00 0.00 0.09 0.02 -0.08 0.09 0.02 -0.08 59 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.04 0.01 60 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.04 0.06 -0.04 61 8 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 0.03 0.01 62 1 0.01 0.01 0.01 0.00 0.03 0.02 0.04 0.11 0.07 63 6 0.00 0.00 0.00 -0.01 0.01 -0.03 0.02 -0.02 -0.01 64 8 0.00 0.00 0.00 0.02 0.00 -0.03 0.01 0.02 -0.04 65 8 0.00 0.00 0.00 0.02 -0.01 -0.01 0.04 -0.02 -0.03 66 6 0.00 0.00 0.00 -0.03 0.01 0.03 -0.03 0.01 0.02 67 1 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.02 -0.03 0.04 68 1 0.00 0.00 0.00 -0.03 0.00 0.04 -0.03 -0.01 0.08 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 -0.05 70 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 -- 1044.2821 1059.9535 1060.5679 Red. masses -- 4.4163 4.3489 4.0037 Frc consts -- 2.8375 2.8788 2.6533 IR Inten -- 191.8851 168.5048 44.7323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.22 -0.06 -0.21 0.05 -0.06 -0.17 0.01 -0.01 -0.01 3 6 -0.13 0.04 -0.02 -0.02 0.00 -0.02 -0.01 0.00 0.00 4 6 -0.03 0.08 0.06 0.04 0.00 0.06 0.00 0.00 0.01 5 6 0.04 -0.10 -0.06 0.02 -0.05 -0.03 0.00 0.00 -0.01 6 1 -0.09 0.05 0.06 -0.02 0.05 0.01 -0.01 0.02 0.00 7 1 -0.04 0.13 0.07 0.02 0.11 0.11 0.00 0.02 0.02 8 1 -0.05 -0.19 0.12 -0.08 -0.04 -0.11 -0.01 0.00 -0.03 9 1 0.38 -0.09 0.09 0.13 -0.07 -0.11 0.03 -0.01 0.00 10 8 -0.06 0.14 0.16 -0.01 0.08 0.08 0.00 0.00 0.00 11 8 -0.06 -0.06 -0.03 -0.08 0.05 0.16 0.00 0.00 0.01 12 8 0.00 0.02 0.03 0.00 0.01 0.03 0.00 0.00 0.00 13 1 0.11 -0.19 -0.37 0.03 -0.05 -0.07 0.01 -0.01 -0.02 14 8 0.04 -0.03 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 15 1 -0.01 0.00 -0.04 -0.03 0.00 -0.02 -0.01 0.00 0.00 16 6 0.02 -0.02 -0.09 0.01 -0.01 -0.03 0.00 0.00 0.00 17 8 0.07 0.06 0.03 0.02 0.02 0.01 -0.01 -0.01 0.00 18 8 -0.02 -0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 19 6 -0.06 -0.06 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 -0.04 -0.03 -0.04 -0.01 -0.01 -0.02 0.00 0.00 0.00 22 1 -0.09 -0.07 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 23 6 0.02 0.04 -0.10 0.04 -0.02 0.14 0.03 0.01 0.03 24 6 0.00 -0.03 0.03 0.02 0.08 -0.07 -0.08 -0.02 -0.04 25 6 0.06 0.06 -0.01 -0.11 -0.12 0.04 0.00 -0.01 0.00 26 6 -0.02 -0.03 -0.06 0.01 0.02 0.12 0.00 0.01 0.03 27 6 -0.04 0.02 0.10 0.02 -0.09 -0.19 -0.02 -0.02 -0.02 28 1 -0.03 0.02 -0.13 0.18 0.07 0.21 0.06 0.03 0.06 29 1 0.13 0.16 0.07 -0.23 -0.27 -0.09 0.02 0.04 0.05 30 1 -0.16 0.08 -0.13 0.26 -0.10 0.21 0.00 0.01 0.02 31 1 -0.16 -0.03 0.22 -0.02 -0.02 -0.17 -0.03 -0.04 -0.01 32 1 0.03 -0.15 0.04 -0.02 0.34 -0.06 -0.21 -0.06 -0.15 33 8 0.02 0.01 0.03 -0.02 -0.03 -0.03 0.00 -0.01 -0.01 34 8 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.03 -0.02 0.10 35 8 -0.03 -0.01 0.03 0.06 0.02 -0.08 0.00 0.00 0.00 36 1 0.00 -0.01 -0.06 0.01 0.01 0.08 0.02 0.10 0.00 37 8 0.00 0.00 0.01 0.02 0.03 -0.04 0.00 0.01 -0.01 38 1 -0.11 -0.05 0.10 0.09 0.06 -0.08 0.02 0.02 -0.03 39 6 -0.02 0.01 0.03 0.01 0.01 -0.02 0.00 -0.01 0.00 40 8 0.02 -0.04 -0.01 -0.01 0.03 0.00 0.00 0.01 0.00 41 8 0.01 0.00 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 42 6 -0.01 0.02 -0.02 0.01 -0.02 0.02 0.00 0.00 0.00 43 1 0.00 0.03 -0.01 0.01 -0.05 0.00 0.00 -0.01 0.00 44 1 -0.02 0.02 0.01 0.02 -0.04 0.00 0.00 0.00 0.00 45 1 0.02 -0.03 0.03 -0.02 0.04 -0.03 -0.01 0.01 -0.01 46 6 0.01 -0.01 -0.04 0.01 0.03 0.03 -0.09 -0.12 -0.04 47 6 0.01 -0.03 0.02 0.10 0.00 -0.05 0.09 0.00 0.06 48 6 0.01 0.00 -0.01 -0.05 -0.01 0.05 -0.05 0.00 -0.08 49 6 0.01 0.00 0.02 0.02 0.00 -0.07 -0.19 -0.03 -0.03 50 6 0.00 0.03 0.01 -0.03 -0.05 0.02 0.31 0.06 -0.06 51 1 0.02 -0.07 -0.05 -0.01 0.06 0.01 -0.11 -0.01 -0.02 52 1 0.01 -0.01 -0.02 -0.07 0.11 0.11 0.00 0.01 -0.01 53 1 0.01 -0.01 0.02 0.01 0.02 -0.07 -0.16 -0.08 -0.03 54 1 0.03 0.04 0.00 -0.13 -0.04 0.05 0.51 0.03 -0.12 55 1 0.02 -0.07 0.02 0.10 0.10 -0.05 0.06 -0.08 0.07 56 8 -0.02 0.02 0.01 -0.03 0.01 -0.02 -0.02 0.03 -0.02 57 8 0.01 0.00 -0.01 -0.05 -0.02 0.03 -0.03 0.00 0.01 58 1 0.00 0.00 0.00 -0.07 -0.01 0.04 0.15 0.01 -0.12 59 8 -0.01 0.01 0.00 0.03 -0.02 0.00 0.04 -0.02 0.03 60 1 0.01 -0.02 0.01 -0.07 0.13 -0.03 0.02 0.02 0.03 61 8 0.00 -0.01 0.00 0.00 0.02 0.01 0.01 0.04 -0.01 62 1 -0.01 -0.02 -0.01 -0.01 0.01 0.00 0.21 0.38 0.23 63 6 -0.01 0.00 0.00 0.01 -0.02 0.01 0.00 0.13 -0.01 64 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.07 -0.02 -0.08 65 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.03 0.02 66 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.07 0.00 0.08 67 1 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.05 0.02 0.03 68 1 0.00 0.00 -0.01 0.01 0.00 0.00 -0.04 0.02 0.01 69 1 -0.01 0.00 0.01 0.02 0.00 -0.02 -0.07 0.00 0.08 70 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 -- 1068.0388 1082.6184 1085.3242 Red. masses -- 4.9101 5.1297 5.1719 Frc consts -- 3.3000 3.5423 3.5894 IR Inten -- 66.0039 14.9667 133.0968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.05 0.08 0.00 0.00 0.00 2 6 0.00 0.02 0.06 -0.12 -0.01 -0.04 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.04 0.00 -0.06 0.00 0.00 0.00 4 6 -0.02 0.00 -0.02 0.22 -0.17 0.08 0.01 -0.01 0.01 5 6 -0.01 0.01 0.01 0.02 0.02 0.06 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 -0.04 0.14 -0.07 -0.01 0.01 0.00 7 1 -0.01 -0.03 -0.04 0.24 -0.09 0.20 0.02 0.00 0.02 8 1 0.03 0.01 0.05 -0.18 0.17 -0.41 -0.01 0.01 -0.03 9 1 -0.02 0.02 0.05 -0.17 0.00 -0.16 0.00 0.00 0.00 10 8 0.00 -0.03 -0.03 0.02 -0.03 0.02 0.00 0.00 0.00 11 8 0.02 -0.02 -0.06 0.06 0.04 -0.01 0.01 0.00 0.00 12 8 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.00 13 1 -0.01 0.01 0.00 -0.03 0.04 0.12 0.00 0.00 0.00 14 8 0.02 -0.01 0.01 -0.18 0.09 -0.07 -0.01 0.00 0.00 15 1 0.01 0.00 0.00 0.01 -0.08 0.10 0.00 -0.01 0.01 16 6 0.00 0.00 0.01 -0.03 -0.01 -0.12 0.00 0.00 -0.01 17 8 -0.01 -0.01 0.00 0.17 0.16 0.01 0.01 0.01 0.00 18 8 0.01 0.00 0.00 -0.06 -0.06 0.04 0.00 0.00 0.00 19 6 0.01 0.01 0.00 -0.15 -0.13 -0.03 -0.01 -0.01 0.00 20 1 0.00 0.00 0.01 -0.10 -0.07 -0.04 0.00 0.00 0.00 21 1 0.00 0.00 0.01 -0.04 -0.07 -0.03 0.00 0.00 0.00 22 1 0.01 0.01 0.00 -0.07 -0.05 0.01 0.00 0.00 0.00 23 6 -0.01 0.02 -0.05 -0.06 -0.01 -0.02 0.00 -0.01 0.00 24 6 0.03 -0.02 0.06 -0.01 0.00 0.02 -0.03 -0.02 0.00 25 6 0.03 0.05 0.00 0.08 0.03 0.00 0.01 0.01 -0.02 26 6 0.01 -0.01 -0.07 -0.08 0.02 -0.05 0.01 0.00 0.00 27 6 -0.02 0.03 0.09 0.06 -0.05 0.00 -0.01 0.01 0.00 28 1 -0.07 0.00 -0.09 -0.05 0.06 -0.03 -0.01 -0.05 0.00 29 1 0.03 0.06 0.01 0.13 0.10 0.07 0.02 0.01 -0.02 30 1 -0.07 0.05 -0.10 -0.26 0.04 -0.08 0.01 0.00 0.01 31 1 -0.02 -0.01 0.10 0.04 -0.08 0.02 0.00 0.01 -0.01 32 1 0.09 -0.06 0.10 0.00 -0.09 0.01 -0.07 -0.08 -0.05 33 8 0.01 0.01 0.01 0.02 0.01 0.02 0.00 0.01 0.00 34 8 -0.02 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.00 0.04 35 8 -0.01 -0.01 0.02 -0.02 -0.01 0.04 -0.01 0.00 0.01 36 1 0.00 0.00 -0.05 0.03 0.01 -0.12 0.00 0.05 0.03 37 8 -0.01 -0.02 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 38 1 -0.06 -0.04 0.07 0.13 0.06 -0.15 -0.01 -0.01 0.01 39 6 0.00 0.00 0.01 0.02 0.02 -0.01 0.00 -0.01 0.00 40 8 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 41 8 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 42 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 44 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 46 6 0.05 0.04 0.06 0.01 0.00 0.00 -0.13 0.05 0.06 47 6 0.35 -0.01 -0.09 0.02 0.00 0.00 0.12 -0.05 0.06 48 6 -0.14 -0.06 0.06 -0.01 0.00 0.00 0.02 -0.07 -0.06 49 6 0.03 -0.03 -0.16 0.00 -0.01 0.00 -0.05 0.08 0.06 50 6 0.00 -0.11 0.10 0.00 0.00 0.01 0.10 0.01 -0.04 51 1 -0.01 0.03 -0.07 0.01 -0.02 -0.01 -0.31 0.41 -0.03 52 1 -0.22 0.26 0.16 -0.01 0.01 0.00 -0.02 -0.16 -0.18 53 1 -0.04 0.06 -0.21 0.00 0.00 0.00 -0.12 0.12 -0.01 54 1 -0.06 0.02 0.13 0.02 0.03 0.00 0.28 -0.26 -0.11 55 1 0.32 0.23 -0.08 0.01 0.00 0.00 0.03 0.06 0.07 56 8 -0.12 0.06 -0.07 -0.01 0.00 0.00 -0.06 0.05 -0.07 57 8 -0.14 -0.04 0.09 -0.01 0.00 0.00 -0.02 0.01 0.01 58 1 -0.07 -0.03 0.02 0.01 0.00 -0.01 0.10 0.01 -0.08 59 8 0.06 -0.03 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 60 1 -0.20 0.38 -0.05 -0.01 0.02 0.00 0.00 -0.01 0.04 61 8 0.00 0.05 0.03 0.00 0.00 0.00 -0.01 -0.06 -0.02 62 1 0.01 0.07 0.04 0.00 0.01 0.00 0.05 0.06 0.07 63 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.17 -0.12 0.11 64 8 0.02 0.00 -0.02 0.01 0.00 -0.01 -0.21 0.03 0.21 65 8 0.00 0.00 0.02 0.00 0.00 0.01 0.05 0.02 -0.13 66 6 -0.01 0.00 0.02 -0.01 0.00 0.01 0.17 -0.01 -0.19 67 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.12 -0.04 -0.04 68 1 -0.01 0.00 0.01 -0.01 0.00 0.00 0.11 -0.06 -0.06 69 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.18 0.00 -0.18 70 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 -- 1093.2731 1105.7255 1110.3576 Red. masses -- 3.9124 4.1986 4.0329 Frc consts -- 2.7552 3.0245 2.9295 IR Inten -- 175.8810 250.6816 64.2450 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.04 0.00 0.02 0.03 0.00 -0.01 -0.01 2 6 0.01 0.01 0.01 0.10 0.03 0.10 -0.06 -0.02 -0.05 3 6 -0.01 0.01 -0.01 -0.04 0.05 0.00 0.02 -0.02 0.00 4 6 0.03 -0.03 -0.01 0.05 -0.06 0.02 -0.02 0.03 -0.01 5 6 0.00 0.00 0.03 0.00 0.02 0.02 0.00 -0.01 -0.01 6 1 0.00 0.02 0.01 -0.09 0.15 -0.01 0.05 -0.08 0.00 7 1 0.04 -0.04 0.00 0.10 -0.06 0.10 -0.05 0.02 -0.06 8 1 -0.02 0.03 -0.06 -0.08 0.10 -0.22 0.04 -0.05 0.11 9 1 0.03 0.01 0.00 0.15 0.04 0.10 -0.06 -0.02 -0.06 10 8 -0.01 -0.02 0.00 0.00 -0.06 -0.07 0.00 0.03 0.04 11 8 0.04 -0.04 -0.07 -0.01 -0.05 -0.06 0.01 0.02 0.02 12 8 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 13 1 0.02 -0.02 -0.06 0.05 -0.09 -0.20 -0.02 0.04 0.10 14 8 -0.02 0.01 -0.01 -0.05 0.02 -0.02 0.02 -0.01 0.01 15 1 0.02 -0.02 0.03 0.02 -0.03 0.05 -0.01 0.01 -0.02 16 6 -0.01 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.06 0.06 0.00 0.03 0.03 0.00 -0.01 -0.01 0.00 18 8 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 19 6 -0.05 -0.04 -0.01 -0.02 -0.02 -0.01 0.01 0.00 0.00 20 1 -0.04 -0.03 -0.01 -0.03 -0.02 0.00 0.01 0.01 0.00 21 1 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.01 0.01 0.01 0.01 -0.01 0.00 0.00 23 6 0.00 -0.08 -0.11 0.15 0.14 0.10 -0.06 -0.08 -0.05 24 6 -0.06 0.03 -0.08 0.09 -0.02 0.01 -0.05 0.06 -0.04 25 6 -0.14 -0.08 -0.04 -0.09 0.01 0.09 0.04 -0.04 -0.06 26 6 0.22 -0.01 0.07 0.01 -0.06 0.02 0.09 0.09 -0.07 27 6 -0.13 0.21 0.04 -0.13 0.00 0.11 0.03 0.02 -0.05 28 1 -0.04 -0.40 -0.01 0.12 0.19 0.05 0.00 -0.12 0.02 29 1 -0.18 -0.15 -0.11 -0.14 -0.03 0.06 -0.06 -0.10 -0.08 30 1 0.44 0.01 0.08 0.21 0.03 0.00 0.00 0.09 -0.08 31 1 -0.07 0.15 0.00 -0.14 0.00 0.12 0.02 -0.07 -0.02 32 1 0.01 0.04 -0.01 0.01 0.16 -0.02 -0.06 0.00 -0.06 33 8 0.05 0.01 0.10 -0.08 -0.04 -0.10 0.05 0.00 0.07 34 8 0.04 0.03 0.02 -0.03 -0.02 0.02 0.01 0.01 0.01 35 8 0.02 0.02 -0.03 0.05 0.01 -0.07 -0.03 0.00 0.04 36 1 -0.07 -0.05 0.22 0.01 0.01 0.05 -0.01 -0.02 -0.06 37 8 -0.01 -0.03 0.00 0.03 0.02 -0.03 -0.06 -0.05 0.07 38 1 -0.27 -0.15 0.31 -0.22 -0.09 0.24 0.07 0.00 -0.05 39 6 -0.06 -0.03 0.03 -0.02 -0.04 0.00 0.00 0.01 0.00 40 8 -0.02 0.07 -0.01 0.02 -0.03 0.01 -0.01 0.03 0.00 41 8 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 42 6 0.02 -0.04 0.02 -0.02 0.03 -0.01 0.01 -0.02 0.01 43 1 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 44 1 0.02 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.02 0.01 45 1 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 46 6 -0.02 -0.01 -0.03 0.02 0.00 0.07 0.02 -0.03 0.10 47 6 -0.02 0.02 -0.02 0.00 -0.06 0.02 0.01 -0.12 0.00 48 6 -0.05 0.04 0.01 0.13 -0.09 0.04 0.18 -0.10 0.14 49 6 0.00 0.03 -0.01 -0.02 -0.05 -0.03 -0.02 0.03 -0.08 50 6 0.01 -0.01 0.02 0.00 -0.01 -0.04 0.04 -0.06 -0.03 51 1 -0.01 0.02 -0.01 0.03 0.00 0.07 0.04 0.04 0.14 52 1 -0.06 0.10 0.02 0.21 -0.24 0.07 0.26 -0.29 0.14 53 1 0.00 0.01 -0.01 -0.04 -0.03 -0.06 -0.13 0.08 -0.21 54 1 0.02 -0.06 0.01 -0.11 0.10 0.00 0.02 0.11 -0.02 55 1 0.02 -0.02 -0.02 -0.03 0.12 0.02 0.02 0.22 0.00 56 8 0.02 -0.02 0.03 -0.03 0.04 -0.05 -0.06 0.08 -0.07 57 8 0.00 0.00 0.01 0.02 0.01 -0.02 0.04 0.00 -0.04 58 1 -0.02 0.00 0.01 -0.07 -0.01 0.08 -0.32 -0.04 0.30 59 8 0.04 -0.03 0.00 -0.10 0.08 -0.02 -0.13 0.11 -0.03 60 1 -0.03 0.06 -0.03 0.09 -0.19 0.08 0.12 -0.26 0.10 61 8 -0.01 -0.02 -0.01 0.02 0.04 0.02 0.00 0.00 0.00 62 1 0.03 0.04 0.02 -0.04 -0.04 -0.03 0.03 0.06 0.05 63 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 64 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.04 0.00 -0.06 65 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 66 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 0.03 67 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.03 68 1 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.00 0.06 69 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 -0.04 70 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 -- 1114.9021 1116.4472 1126.5558 Red. masses -- 3.8557 3.4026 4.6671 Frc consts -- 2.8237 2.4989 3.4898 IR Inten -- 105.7184 41.9326 88.9677 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 -0.02 -0.09 2 6 -0.01 -0.01 0.00 0.04 0.01 0.03 0.10 0.11 0.06 3 6 0.00 -0.01 -0.01 -0.02 0.01 0.01 -0.10 -0.01 0.22 4 6 -0.01 0.01 -0.01 0.02 -0.01 0.02 0.18 0.04 0.21 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.12 6 1 -0.01 0.00 -0.02 -0.03 0.04 0.01 -0.09 0.00 0.20 7 1 -0.02 0.01 -0.01 0.04 -0.01 0.05 0.32 0.05 0.42 8 1 0.01 -0.01 0.04 -0.03 0.03 -0.08 -0.18 0.02 -0.39 9 1 -0.07 -0.02 0.02 0.06 0.02 0.03 0.07 0.12 0.02 10 8 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 11 8 0.02 0.00 -0.01 -0.02 -0.01 0.00 -0.06 -0.05 0.02 12 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 -0.04 -0.17 13 1 0.00 0.01 0.02 0.01 -0.02 -0.06 -0.05 0.03 0.01 14 8 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.12 0.04 -0.06 15 1 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.08 -0.13 0.12 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.07 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.04 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.08 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.05 -0.03 23 6 -0.09 -0.04 -0.10 0.05 0.04 0.05 -0.01 -0.03 -0.03 24 6 -0.02 -0.07 0.00 -0.03 -0.05 0.04 -0.06 0.03 0.00 25 6 -0.06 0.01 0.01 0.03 0.04 -0.02 0.04 -0.02 -0.10 26 6 -0.16 -0.18 0.24 -0.01 0.00 0.00 0.03 0.00 0.04 27 6 0.03 0.08 -0.02 -0.02 -0.03 0.01 0.02 0.03 -0.03 28 1 -0.19 -0.13 -0.14 0.05 0.08 0.03 -0.03 -0.09 -0.03 29 1 0.33 0.27 0.14 0.06 0.03 -0.05 0.11 -0.01 -0.13 30 1 -0.21 -0.32 0.30 -0.01 0.01 -0.01 -0.11 0.00 0.02 31 1 0.12 0.20 -0.12 -0.03 -0.01 0.01 0.04 0.05 -0.05 32 1 0.08 -0.18 0.08 -0.04 -0.02 0.04 -0.01 -0.02 0.03 33 8 0.03 0.04 0.05 -0.03 0.01 -0.06 0.02 0.00 0.02 34 8 0.02 0.02 0.00 0.00 0.01 -0.02 0.04 0.01 0.00 35 8 0.04 0.00 -0.03 -0.01 -0.01 0.02 -0.04 -0.01 0.05 36 1 -0.04 -0.01 0.20 0.02 0.08 0.00 -0.04 -0.05 0.05 37 8 0.11 0.11 -0.16 0.00 0.00 0.00 -0.01 -0.01 -0.01 38 1 0.03 0.09 -0.12 -0.02 -0.01 0.01 0.01 0.00 -0.01 39 6 0.00 0.03 0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 40 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 41 8 0.01 -0.01 0.01 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 0.00 -0.01 0.01 43 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 44 1 -0.01 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 45 1 0.02 -0.04 0.03 -0.01 0.02 -0.01 0.01 -0.01 0.00 46 6 0.01 -0.01 0.03 -0.02 -0.02 -0.07 0.01 -0.01 0.02 47 6 0.01 -0.04 -0.01 -0.10 -0.06 -0.06 0.02 0.01 0.00 48 6 0.05 -0.03 0.05 -0.03 0.11 0.19 0.00 -0.02 -0.03 49 6 -0.01 0.03 -0.03 0.03 0.21 -0.09 0.00 0.00 0.03 50 6 0.01 -0.02 0.00 0.09 -0.05 0.07 -0.03 0.00 -0.01 51 1 0.02 0.00 0.05 0.03 -0.01 0.01 0.01 -0.02 0.01 52 1 0.06 -0.08 0.04 -0.09 0.18 0.15 0.00 -0.04 -0.04 53 1 -0.07 0.06 -0.10 -0.13 0.24 -0.27 0.01 0.00 0.04 54 1 0.02 0.00 0.00 0.16 -0.14 0.04 -0.01 0.01 -0.01 55 1 0.03 0.10 -0.01 0.07 0.03 -0.07 0.00 0.01 0.00 56 8 -0.02 0.03 -0.02 0.02 -0.01 0.05 -0.01 0.00 -0.01 57 8 0.01 0.00 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.01 58 1 -0.12 -0.02 0.11 -0.46 -0.03 0.39 0.06 0.00 -0.05 59 8 -0.04 0.03 -0.01 0.05 -0.05 -0.01 -0.01 0.01 0.00 60 1 0.02 -0.05 0.03 -0.01 0.04 -0.06 0.00 0.00 0.01 61 8 -0.01 -0.01 0.00 -0.06 -0.12 -0.05 0.01 0.00 0.01 62 1 0.00 0.01 0.01 0.16 0.22 0.17 -0.03 -0.05 -0.03 63 6 0.00 0.00 0.01 0.01 0.02 0.00 0.00 -0.01 0.00 64 8 0.01 0.00 -0.02 -0.02 -0.01 0.03 0.01 0.00 -0.02 65 8 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 66 6 -0.02 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 67 1 -0.01 -0.01 0.01 0.01 0.02 -0.02 -0.01 -0.01 0.02 68 1 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.00 0.03 69 1 0.02 0.00 -0.02 -0.04 0.01 0.03 0.02 0.00 -0.02 70 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 -- 1134.5831 1142.0367 1145.0205 Red. masses -- 4.3410 4.2683 3.7047 Frc consts -- 3.2924 3.2800 2.8617 IR Inten -- 17.7458 74.6906 42.7781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 0.00 0.00 -0.02 0.01 -0.01 0.03 2 6 -0.10 0.03 -0.06 -0.07 0.02 -0.03 0.15 -0.04 0.08 3 6 -0.01 -0.08 0.06 0.00 -0.06 -0.02 0.00 0.18 0.13 4 6 0.06 0.07 0.09 0.02 0.05 0.03 -0.03 -0.12 -0.06 5 6 0.01 -0.04 -0.08 0.00 -0.01 -0.03 -0.01 0.02 0.07 6 1 0.02 -0.16 0.03 0.01 -0.11 -0.05 -0.01 0.30 0.21 7 1 0.09 0.14 0.18 0.02 0.13 0.10 -0.03 -0.41 -0.28 8 1 -0.05 -0.06 -0.04 -0.02 -0.03 -0.01 0.05 0.06 0.02 9 1 -0.11 0.04 -0.09 -0.04 0.02 -0.04 0.04 -0.05 0.07 10 8 -0.01 0.02 0.06 0.00 0.01 0.03 -0.01 0.00 -0.08 11 8 0.05 0.01 -0.04 0.04 0.00 -0.03 -0.12 0.00 0.07 12 8 0.02 -0.02 -0.04 0.01 -0.01 0.01 -0.01 0.00 -0.09 13 1 -0.09 0.11 0.26 -0.04 0.06 0.16 0.09 -0.14 -0.39 14 8 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 -0.04 0.02 0.01 -0.01 0.00 -0.02 0.02 -0.01 16 6 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.01 17 8 -0.04 -0.03 0.01 -0.01 -0.01 0.00 0.03 0.02 -0.01 18 8 0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 19 6 0.03 0.02 0.02 0.01 0.01 0.01 -0.02 -0.01 -0.02 20 1 0.07 0.06 0.00 0.03 0.03 0.00 -0.06 -0.05 0.01 21 1 -0.01 0.02 -0.02 -0.01 0.01 -0.01 0.02 -0.01 0.03 22 1 -0.06 -0.04 -0.02 -0.03 -0.02 -0.01 0.06 0.04 0.02 23 6 -0.07 -0.02 -0.08 0.00 0.02 0.01 -0.08 -0.07 -0.08 24 6 0.11 -0.04 -0.03 0.05 -0.01 -0.03 0.06 0.00 -0.03 25 6 -0.13 0.01 0.24 -0.06 0.00 0.10 -0.05 -0.01 0.11 26 6 -0.04 0.00 -0.11 -0.01 0.00 -0.05 -0.03 0.03 -0.07 27 6 0.05 0.00 0.07 -0.02 -0.01 0.05 0.12 -0.01 -0.05 28 1 -0.10 -0.05 -0.09 0.00 0.03 0.00 -0.09 -0.10 -0.08 29 1 -0.28 0.07 0.38 -0.11 0.02 0.14 -0.16 0.01 0.19 30 1 0.17 0.07 -0.12 0.12 0.06 -0.06 0.04 -0.02 -0.04 31 1 0.02 0.00 0.09 -0.03 -0.01 0.06 0.10 0.02 -0.03 32 1 0.10 -0.06 -0.03 0.01 0.02 -0.06 0.05 -0.06 -0.04 33 8 0.02 0.02 0.06 -0.01 0.00 0.00 0.03 0.02 0.07 34 8 -0.10 -0.02 -0.01 -0.02 -0.01 0.04 -0.05 -0.01 0.01 35 8 0.09 0.02 -0.13 0.03 0.01 -0.06 0.04 0.01 -0.05 36 1 0.10 0.09 -0.12 0.03 0.03 0.00 0.05 0.04 -0.08 37 8 0.00 -0.01 0.04 0.00 0.00 0.01 -0.02 -0.01 0.04 38 1 0.01 0.00 0.02 -0.04 -0.02 0.05 0.14 0.06 -0.12 39 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.05 0.01 40 8 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 41 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 42 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 43 1 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 44 1 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 -0.02 0.02 45 1 0.02 -0.04 0.02 0.00 0.00 0.00 0.02 -0.04 0.02 46 6 -0.04 0.03 -0.07 0.08 -0.08 0.15 0.01 -0.01 0.03 47 6 -0.06 -0.02 0.01 0.07 -0.03 -0.01 0.00 -0.02 0.01 48 6 0.01 0.03 0.07 -0.06 0.02 -0.08 -0.01 0.02 -0.01 49 6 -0.02 -0.07 -0.09 0.06 0.25 0.17 0.01 0.04 0.02 50 6 0.07 0.01 0.02 -0.04 0.02 -0.09 0.01 0.01 -0.02 51 1 -0.05 0.09 -0.05 0.14 -0.17 0.17 0.02 -0.01 0.04 52 1 0.05 0.06 0.15 -0.17 -0.03 -0.29 -0.04 0.02 -0.04 53 1 -0.03 -0.11 -0.13 0.10 0.28 0.27 0.03 0.04 0.04 54 1 -0.03 0.04 0.05 0.14 -0.22 -0.15 0.05 -0.04 -0.03 55 1 0.00 -0.02 0.01 -0.03 -0.01 -0.01 -0.02 -0.02 0.01 56 8 0.02 -0.02 0.04 -0.05 0.05 -0.09 -0.01 0.01 -0.02 57 8 0.02 0.00 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.01 58 1 -0.10 -0.01 0.09 0.01 0.01 -0.02 -0.02 0.00 0.02 59 8 0.00 0.00 0.00 0.04 -0.02 0.01 0.01 -0.01 0.00 60 1 0.01 -0.01 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 61 8 0.00 0.04 0.00 -0.05 -0.16 -0.04 -0.01 -0.03 -0.01 62 1 0.07 0.14 0.07 -0.07 -0.18 -0.04 0.00 0.00 0.01 63 6 0.01 0.02 -0.01 -0.02 -0.03 0.02 0.00 0.00 0.01 64 8 -0.03 -0.01 0.05 0.06 0.01 -0.09 0.01 0.00 -0.01 65 8 0.01 0.00 -0.03 -0.03 0.00 0.04 0.00 0.00 0.00 66 6 0.04 -0.02 -0.02 -0.07 0.04 0.03 -0.01 0.01 0.00 67 1 0.03 0.04 -0.05 -0.05 -0.07 0.08 0.00 -0.01 0.01 68 1 0.02 0.01 -0.08 -0.05 -0.02 0.16 -0.01 0.00 0.03 69 1 -0.07 0.02 0.07 0.15 -0.04 -0.15 0.03 -0.01 -0.03 70 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 -- 1158.7136 1161.7369 1170.0254 Red. masses -- 4.1971 3.7698 2.2817 Frc consts -- 3.3201 2.9976 1.8403 IR Inten -- 42.6060 217.2040 20.4716 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 0.05 0.10 0.02 0.05 0.08 2 6 -0.01 -0.02 -0.01 -0.09 -0.11 -0.08 0.06 0.08 0.05 3 6 0.00 0.01 0.04 0.00 0.02 0.28 -0.05 -0.10 -0.05 4 6 -0.01 0.00 0.00 -0.05 0.09 -0.03 -0.04 0.12 -0.02 5 6 0.00 -0.01 0.00 -0.01 -0.08 -0.03 0.01 -0.01 -0.04 6 1 0.01 0.02 0.05 0.04 0.06 0.38 -0.06 -0.13 -0.09 7 1 -0.02 -0.03 -0.04 -0.14 -0.02 -0.23 -0.04 0.45 0.24 8 1 0.01 -0.01 0.00 0.03 -0.04 -0.10 -0.11 0.10 -0.34 9 1 -0.02 -0.01 -0.04 -0.18 -0.09 -0.28 0.20 0.08 0.08 10 8 0.00 0.01 0.00 -0.02 0.04 0.01 0.02 -0.07 -0.07 11 8 0.01 0.01 0.00 0.09 0.04 -0.04 -0.07 -0.04 0.04 12 8 0.00 0.00 -0.02 0.04 -0.04 -0.17 0.00 0.01 0.03 13 1 -0.01 0.01 0.00 -0.08 0.12 0.18 -0.03 0.03 0.10 14 8 0.00 0.00 0.00 0.04 -0.02 0.02 0.04 -0.03 0.01 15 1 -0.01 0.01 -0.01 -0.10 0.08 -0.11 0.04 0.01 0.01 16 6 0.00 0.00 0.01 -0.01 -0.03 0.06 -0.01 -0.03 0.05 17 8 0.01 0.01 0.00 0.08 0.06 -0.02 0.07 0.03 -0.01 18 8 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.03 -0.03 -0.01 19 6 -0.01 0.00 -0.01 -0.07 -0.01 -0.07 -0.07 0.02 -0.06 20 1 -0.03 -0.02 0.00 -0.27 -0.25 0.03 -0.29 -0.33 0.00 21 1 0.01 0.00 0.01 0.13 -0.01 0.12 0.23 0.06 0.13 22 1 0.03 0.02 0.01 0.29 0.15 0.09 0.29 0.08 0.08 23 6 0.00 0.00 0.01 0.02 0.03 0.05 -0.02 -0.02 -0.03 24 6 -0.02 -0.03 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 25 6 -0.01 0.00 0.03 0.01 0.01 -0.02 0.00 0.00 0.02 26 6 0.00 0.01 -0.02 0.00 -0.02 0.03 -0.01 0.01 -0.02 27 6 0.00 -0.01 0.00 -0.05 -0.01 0.02 0.05 -0.01 -0.02 28 1 0.01 0.00 0.01 0.05 0.10 0.05 -0.03 -0.02 -0.04 29 1 -0.01 0.04 0.07 0.05 0.00 -0.05 -0.03 0.01 0.04 30 1 0.04 0.03 -0.02 0.00 -0.01 0.03 0.00 -0.02 0.00 31 1 -0.01 -0.01 0.02 -0.12 -0.02 0.08 0.10 0.01 -0.07 32 1 -0.03 -0.05 -0.03 -0.01 0.03 0.01 0.01 -0.04 0.00 33 8 0.00 0.01 -0.01 -0.02 -0.01 -0.04 0.01 0.01 0.02 34 8 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 36 1 0.02 0.03 0.00 -0.02 -0.01 0.03 0.01 0.01 -0.03 37 8 0.00 0.00 0.01 0.01 0.01 -0.02 -0.01 0.00 0.01 38 1 0.01 0.00 -0.01 -0.04 -0.01 0.04 0.07 0.03 -0.07 39 6 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.00 0.01 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 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 44 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.01 45 1 0.00 0.00 0.00 -0.01 0.03 -0.02 0.00 -0.01 0.01 46 6 0.01 -0.04 -0.13 0.00 0.00 0.02 0.00 0.00 0.00 47 6 0.06 0.22 -0.18 0.00 -0.02 0.02 0.00 0.00 0.00 48 6 0.08 -0.23 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 49 6 0.02 0.11 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 50 6 0.00 0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 51 1 0.11 -0.19 -0.04 -0.01 0.01 0.01 -0.01 0.01 -0.01 52 1 0.10 -0.44 -0.13 -0.01 0.04 0.01 0.00 0.00 0.00 53 1 -0.02 0.13 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 54 1 0.09 -0.18 -0.07 -0.02 0.02 0.01 0.00 0.00 0.00 55 1 0.30 0.43 -0.20 -0.03 -0.04 0.02 0.00 0.00 0.00 56 8 0.07 -0.06 0.16 -0.01 0.01 -0.02 0.00 0.00 0.00 57 8 -0.10 -0.04 0.10 0.01 0.00 -0.01 0.00 0.00 0.00 58 1 0.03 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 59 8 -0.09 0.07 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 60 1 -0.04 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 8 -0.02 -0.06 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 62 1 0.07 0.09 0.08 -0.01 -0.02 -0.01 0.00 0.01 0.00 63 6 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 8 -0.01 0.00 0.01 0.00 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 1 -0.01 0.06 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 68 1 0.04 0.02 -0.10 -0.01 0.00 0.01 -0.01 0.00 0.02 69 1 -0.10 0.03 0.10 0.01 0.00 -0.01 0.01 -0.01 -0.02 70 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 -- 1171.9486 1180.3792 1181.3488 Red. masses -- 1.2598 1.3238 1.2697 Frc consts -- 1.0195 1.0867 1.0441 IR Inten -- 0.3332 3.2499 0.9012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 -0.03 0.02 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 0.02 0.01 -0.02 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.03 -0.11 -0.03 -0.01 0.01 0.00 8 1 0.00 0.00 0.00 0.03 -0.03 0.11 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 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 0.00 0.01 -0.02 -0.03 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 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 0.02 -0.06 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.07 0.10 0.04 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.19 -0.43 -0.17 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.61 0.40 0.03 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.04 -0.39 -0.03 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 -0.01 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 -0.01 0.00 29 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 30 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 31 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 32 1 0.00 0.00 0.00 0.00 0.01 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 0.01 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 0.02 0.01 0.01 -0.01 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 0.06 0.02 -0.02 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.04 0.05 43 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.43 -0.40 0.21 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.59 -0.33 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.00 -0.09 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 52 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.03 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.07 -0.10 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.38 0.16 0.54 0.00 0.01 -0.01 0.00 0.00 0.00 68 1 0.54 0.07 -0.36 0.00 0.00 -0.01 0.00 0.00 0.01 69 1 0.17 0.21 0.10 -0.02 0.00 0.02 0.01 0.00 -0.01 70 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 -- 1184.3914 1205.0622 1207.3807 Red. masses -- 1.6732 3.4654 1.6594 Frc consts -- 1.3829 2.9650 1.4253 IR Inten -- 51.4222 172.9016 29.5955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.04 -0.01 -0.04 -0.11 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 3 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.02 0.03 -0.04 4 6 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.03 -0.03 0.06 5 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 -0.03 6 1 0.01 0.00 0.01 0.02 -0.01 0.06 0.06 -0.08 -0.08 7 1 0.00 -0.02 -0.01 -0.01 0.04 0.00 0.09 -0.21 0.01 8 1 0.01 -0.01 0.02 -0.01 0.01 -0.04 0.05 -0.06 0.19 9 1 0.00 0.00 0.00 0.04 -0.01 -0.02 -0.05 0.00 0.04 10 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 11 8 0.00 0.00 0.00 -0.02 0.01 0.02 0.01 0.01 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 13 1 0.00 -0.01 -0.01 0.01 -0.01 -0.04 0.03 -0.05 -0.10 14 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.02 -0.01 15 1 0.00 0.00 0.00 0.00 0.01 0.00 0.06 -0.07 0.06 16 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.06 17 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.06 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 0.01 0.00 -0.01 0.05 0.01 0.03 -0.12 20 1 0.01 -0.01 -0.01 0.15 0.09 -0.07 -0.38 -0.25 0.18 21 1 0.02 0.02 -0.01 0.04 0.08 -0.10 -0.09 -0.20 0.26 22 1 -0.02 -0.03 -0.01 -0.21 -0.16 -0.05 0.51 0.39 0.12 23 6 0.01 0.00 0.01 0.01 0.01 0.03 0.00 0.00 0.01 24 6 -0.04 -0.05 0.00 -0.21 -0.21 -0.06 -0.04 -0.04 -0.01 25 6 0.00 0.01 0.02 -0.04 0.02 0.07 -0.01 0.00 0.01 26 6 -0.01 0.01 -0.01 -0.01 0.04 -0.05 0.00 0.01 -0.01 27 6 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 28 1 0.01 0.00 0.02 0.05 -0.04 0.08 0.01 -0.02 0.02 29 1 -0.03 0.03 0.05 0.02 0.28 0.36 0.01 0.05 0.06 30 1 0.06 0.02 -0.01 0.23 0.11 -0.06 0.04 0.03 -0.02 31 1 0.01 0.01 0.00 0.03 -0.04 -0.02 0.00 0.00 0.00 32 1 0.00 -0.07 0.02 -0.09 -0.35 -0.01 -0.02 -0.06 0.00 33 8 0.00 0.02 -0.02 -0.01 0.07 -0.06 0.00 0.01 -0.01 34 8 0.03 0.01 -0.01 0.21 0.09 0.01 0.04 0.02 0.00 35 8 0.01 0.00 -0.01 0.03 0.01 -0.04 0.00 0.00 -0.01 36 1 0.02 0.01 -0.03 0.03 -0.04 -0.06 0.00 -0.01 -0.01 37 8 0.00 0.00 0.01 -0.02 -0.01 0.03 0.00 0.00 0.01 38 1 0.00 0.00 0.00 0.07 0.03 -0.06 0.00 0.00 0.01 39 6 0.00 -0.01 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.00 0.01 43 1 -0.01 0.00 0.00 0.00 -0.08 0.00 0.01 -0.02 0.00 44 1 0.01 -0.02 0.00 0.03 -0.05 -0.04 0.01 -0.01 -0.01 45 1 -0.01 0.01 -0.01 -0.07 0.12 -0.07 -0.01 0.02 -0.01 46 6 -0.02 0.01 -0.07 0.00 0.00 0.05 0.00 0.00 0.01 47 6 -0.01 0.01 -0.01 0.01 -0.02 0.02 0.00 0.00 0.00 48 6 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 49 6 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 50 6 0.00 0.01 0.04 -0.06 -0.05 0.03 -0.01 -0.01 0.01 51 1 -0.14 0.19 -0.15 0.01 -0.04 0.04 0.00 -0.01 0.01 52 1 0.03 0.01 0.06 0.03 0.04 0.06 0.01 0.01 0.01 53 1 -0.01 -0.02 -0.03 0.00 0.01 0.03 0.00 0.00 0.01 54 1 -0.05 0.01 0.05 -0.11 0.05 0.05 -0.02 0.01 0.01 55 1 0.02 -0.05 -0.01 -0.07 -0.06 0.02 -0.01 -0.01 0.00 56 8 0.00 -0.01 0.04 -0.01 0.01 -0.03 0.00 0.00 -0.01 57 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 58 1 0.03 0.00 -0.02 0.09 0.01 -0.07 0.02 0.00 -0.01 59 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 61 8 0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 62 1 0.03 0.05 0.02 -0.04 -0.05 -0.03 -0.01 -0.01 -0.01 63 6 0.06 -0.08 0.09 -0.01 0.01 -0.02 0.00 0.00 0.00 64 8 0.05 -0.01 -0.05 -0.01 0.02 -0.01 0.00 0.00 0.00 65 8 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 66 6 -0.09 0.09 -0.03 0.03 -0.04 0.02 0.00 -0.01 0.00 67 1 -0.09 -0.21 0.28 0.04 0.09 -0.12 0.01 0.01 -0.02 68 1 -0.05 -0.09 0.39 0.03 0.04 -0.17 0.00 0.01 -0.02 69 1 0.53 -0.07 -0.49 -0.21 0.03 0.20 -0.03 0.00 0.03 70 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 -- 1216.8586 1226.1516 1231.3707 Red. masses -- 1.4770 1.2542 1.2107 Frc consts -- 1.2885 1.1110 1.0816 IR Inten -- 12.1419 85.0511 6.0220 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 -0.02 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 6 1 0.01 -0.02 0.01 -0.01 0.01 -0.01 -0.33 0.47 -0.16 7 1 0.01 0.00 0.01 -0.01 0.00 0.00 -0.22 0.11 -0.23 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.02 0.03 9 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.18 0.06 -0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 13 1 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.11 0.15 0.37 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 15 1 0.02 -0.01 0.01 -0.01 0.01 -0.01 -0.34 0.25 -0.28 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 -0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.01 23 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 24 6 0.02 0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 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 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 27 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 28 1 -0.05 0.07 -0.07 -0.01 0.00 -0.01 -0.01 -0.02 -0.01 29 1 0.02 0.00 -0.01 -0.01 -0.02 -0.02 -0.02 0.00 0.01 30 1 -0.04 -0.01 0.00 -0.01 -0.02 0.01 -0.01 0.11 -0.05 31 1 -0.01 -0.02 0.02 0.00 0.01 0.00 0.03 0.04 -0.04 32 1 0.02 0.02 0.01 0.02 0.03 0.02 0.00 -0.02 0.00 33 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.02 -0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.00 0.02 0.01 0.03 -0.01 0.01 0.00 -0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 38 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.09 -0.04 0.10 39 6 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.02 0.00 40 8 -0.02 -0.04 -0.09 0.00 0.00 0.00 0.00 -0.01 -0.01 41 8 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.02 0.08 0.13 0.00 0.00 0.00 0.00 0.01 0.00 43 1 0.02 -0.51 -0.05 0.00 -0.01 0.00 0.00 -0.03 0.00 44 1 0.14 -0.33 -0.22 0.00 -0.01 0.00 0.01 -0.02 -0.01 45 1 -0.29 0.57 -0.30 -0.01 0.01 -0.01 -0.01 0.02 -0.01 46 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.03 -0.06 0.02 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.02 0.07 -0.05 0.00 0.00 0.00 50 6 0.01 0.01 0.00 0.01 -0.04 0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 52 1 -0.01 -0.01 -0.01 0.17 0.15 0.38 0.00 0.00 -0.01 53 1 -0.01 0.00 -0.01 0.17 0.06 0.15 0.00 0.00 0.00 54 1 0.01 -0.01 -0.01 -0.07 0.02 0.04 0.00 0.00 0.00 55 1 0.01 0.02 0.00 -0.27 -0.42 -0.01 0.01 0.01 0.00 56 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 -0.01 0.03 0.02 0.00 0.00 0.00 58 1 -0.02 0.00 0.02 0.48 0.05 -0.40 -0.01 0.00 0.01 59 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 -0.05 0.06 -0.01 0.00 0.00 0.00 61 8 0.00 0.00 0.00 -0.03 -0.03 -0.01 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.12 0.20 0.12 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 65 8 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 -0.01 0.01 0.00 0.00 0.00 67 1 0.00 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 68 1 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 0.00 0.00 69 1 0.01 0.00 -0.01 -0.02 0.00 0.03 0.00 0.00 0.01 70 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 -- 1239.6583 1250.3193 1252.2486 Red. masses -- 1.2341 1.4151 1.1590 Frc consts -- 1.1174 1.3034 1.0708 IR Inten -- 10.7470 74.5188 33.8862 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 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.04 -0.06 -0.01 7 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.05 -0.03 0.06 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.02 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 0.01 0.01 -0.01 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.01 0.00 0.00 -0.02 0.02 -0.02 0.09 -0.07 0.07 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 -0.01 -0.01 0.00 0.01 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 0.01 0.00 0.00 -0.01 0.00 0.00 23 6 0.00 0.00 -0.01 -0.01 0.01 0.02 -0.02 -0.03 0.00 24 6 -0.01 0.00 0.00 0.05 -0.01 0.02 0.00 0.00 0.00 25 6 0.02 0.02 0.00 -0.08 -0.05 -0.02 0.00 0.00 0.00 26 6 -0.01 0.00 0.01 0.06 0.01 -0.02 -0.03 0.01 0.04 27 6 0.00 -0.01 0.01 0.00 0.05 -0.06 0.02 -0.02 -0.05 28 1 -0.01 0.00 -0.01 0.03 -0.02 0.06 0.03 0.11 -0.02 29 1 -0.14 -0.09 -0.05 0.52 0.40 0.22 0.00 0.02 0.02 30 1 0.06 -0.05 0.04 -0.27 0.16 -0.14 -0.13 0.55 -0.26 31 1 0.01 0.07 -0.01 -0.04 -0.35 0.05 0.13 0.05 -0.17 32 1 0.01 0.01 0.02 0.14 0.02 0.11 0.00 -0.04 0.00 33 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 34 8 0.00 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 36 1 0.05 0.04 -0.11 -0.09 -0.03 0.27 0.01 0.01 -0.02 37 8 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.04 -0.02 -0.02 38 1 -0.02 -0.01 0.02 0.05 0.02 -0.07 -0.44 -0.22 0.51 39 6 0.00 0.01 0.00 0.01 -0.07 -0.02 0.00 0.03 0.00 40 8 0.00 -0.01 0.00 -0.01 0.03 0.01 0.00 -0.01 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 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 43 1 0.00 -0.01 0.00 -0.02 0.05 0.00 0.01 -0.01 0.00 44 1 0.00 -0.01 0.00 -0.01 0.04 0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 46 6 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.00 0.00 47 6 0.03 0.02 0.02 0.01 0.00 0.01 0.00 0.00 0.00 48 6 -0.07 0.04 -0.05 -0.02 0.01 -0.01 0.00 0.00 0.00 49 6 -0.01 0.01 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 50 6 0.00 -0.05 0.04 0.01 -0.01 0.01 0.00 0.00 0.00 51 1 -0.05 0.04 -0.07 0.03 -0.06 0.01 -0.01 0.02 0.00 52 1 0.15 -0.34 0.00 0.06 -0.09 0.03 0.00 0.00 0.00 53 1 0.37 -0.15 0.41 0.11 -0.07 0.10 0.00 0.01 0.00 54 1 -0.14 0.04 0.08 -0.08 -0.06 0.03 0.01 0.01 0.00 55 1 0.11 0.08 0.01 0.02 0.00 0.00 0.00 0.00 0.00 56 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.11 -0.02 0.10 -0.01 0.00 0.01 0.00 0.00 0.00 59 8 0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 60 1 0.28 -0.40 0.09 0.08 -0.12 0.03 0.00 0.00 0.00 61 8 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.16 0.27 0.15 0.04 0.06 0.03 0.00 0.00 0.00 63 6 0.00 0.00 0.01 -0.01 0.02 -0.02 0.00 0.00 0.01 64 8 0.00 0.00 -0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 67 1 0.00 0.01 -0.02 -0.02 -0.03 0.06 0.00 0.01 -0.01 68 1 0.00 0.01 -0.02 -0.01 -0.02 0.07 0.00 0.01 -0.02 69 1 -0.02 0.00 0.02 0.05 0.00 -0.05 -0.01 0.00 0.01 70 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 -- 1262.4296 1280.7410 1289.7198 Red. masses -- 1.7823 1.2274 2.7176 Frc consts -- 1.6735 1.1862 2.6633 IR Inten -- 120.1355 59.4564 192.9897 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.04 -0.02 -0.01 -0.02 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.05 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.10 -0.01 -0.01 0.01 0.04 0.03 5 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.01 -0.01 -0.01 6 1 0.00 0.00 0.01 -0.27 0.17 -0.44 0.04 -0.09 -0.03 7 1 0.00 0.01 0.00 0.20 -0.21 0.22 -0.03 -0.10 -0.13 8 1 0.00 0.00 0.00 0.02 -0.06 0.11 -0.02 0.03 -0.10 9 1 0.00 0.00 0.01 0.07 0.01 -0.21 0.01 0.00 0.02 10 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 12 8 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.13 0.19 0.45 0.01 -0.01 -0.03 14 8 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 15 1 -0.01 0.01 -0.01 0.31 -0.25 0.25 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 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 0.00 0.00 0.02 0.02 -0.01 0.03 0.03 -0.02 21 1 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 0.02 -0.02 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 23 6 0.00 0.00 0.01 0.01 0.00 0.00 0.07 -0.10 0.03 24 6 0.03 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 25 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 26 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.03 -0.03 27 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.04 -0.06 0.03 28 1 0.01 0.00 0.02 -0.01 -0.03 0.00 0.10 -0.18 0.08 29 1 0.12 0.08 0.04 0.02 0.01 0.01 0.54 0.12 -0.10 30 1 -0.05 0.00 -0.02 0.01 -0.04 0.02 0.30 0.11 -0.05 31 1 -0.02 -0.08 0.03 -0.03 0.02 0.02 0.05 0.25 -0.11 32 1 0.05 0.04 0.04 0.00 0.00 0.01 0.04 -0.02 0.03 33 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.03 -0.03 34 8 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 36 1 -0.03 -0.04 0.07 -0.01 -0.01 0.02 -0.13 -0.05 0.33 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.03 38 1 0.03 0.02 -0.04 0.04 0.02 -0.05 0.11 0.06 -0.15 39 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.09 0.29 0.08 40 8 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.11 -0.04 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.02 43 1 0.00 0.01 0.00 0.01 0.00 0.00 0.07 -0.15 -0.02 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.15 -0.01 45 1 0.00 0.00 0.00 0.01 0.00 0.00 0.07 -0.09 0.08 46 6 0.01 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 49 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 50 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.01 51 1 -0.26 0.52 -0.17 0.00 0.01 0.00 0.00 0.00 0.00 52 1 0.00 -0.07 -0.03 0.00 -0.01 0.00 0.03 -0.03 0.03 53 1 -0.09 0.25 0.04 0.00 0.01 0.00 0.02 -0.04 0.00 54 1 -0.08 0.36 0.06 -0.01 0.01 0.00 0.00 -0.03 0.00 55 1 0.05 -0.06 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 56 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 59 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.03 -0.05 0.01 0.00 -0.01 0.00 0.03 -0.04 0.01 61 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.11 -0.20 -0.11 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 63 6 0.07 -0.08 0.12 0.00 0.00 0.00 0.00 0.00 0.00 64 8 -0.02 0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 65 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 -0.05 0.08 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.06 0.14 -0.25 0.00 0.00 0.00 0.00 0.01 0.00 68 1 0.04 0.10 -0.28 0.00 0.00 0.00 -0.01 0.00 0.00 69 1 -0.12 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.00 70 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 -- 1295.7026 1303.0471 1307.4932 Red. masses -- 1.4612 1.3750 1.3716 Frc consts -- 1.4454 1.3756 1.3815 IR Inten -- 110.2471 55.2078 41.6727 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.05 0.02 0.00 0.02 -0.01 4 6 0.00 0.00 0.00 -0.03 -0.10 -0.09 0.02 0.02 0.03 5 6 0.00 0.00 0.00 0.03 0.02 0.01 -0.01 -0.01 -0.01 6 1 0.01 -0.01 0.00 0.00 0.28 0.39 0.00 -0.08 -0.12 7 1 -0.01 0.00 -0.01 0.09 0.45 0.49 -0.02 -0.13 -0.14 8 1 0.00 0.00 -0.01 0.08 -0.09 0.32 0.01 -0.01 -0.01 9 1 0.00 0.00 0.01 -0.05 0.02 -0.18 0.05 0.00 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 0.01 0.02 -0.02 -0.01 0.00 0.01 13 1 0.00 0.00 -0.01 0.02 -0.03 -0.09 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 0.05 -0.03 0.05 -0.04 0.03 -0.04 16 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 -0.01 0.02 17 8 0.00 0.00 0.00 -0.01 -0.02 0.03 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 0.01 0.01 -0.01 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 -0.07 -0.06 0.03 0.02 0.02 -0.01 21 1 0.00 0.00 0.00 -0.03 -0.03 0.04 0.01 0.01 -0.02 22 1 0.00 0.00 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 23 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 -0.02 24 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 25 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 26 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.01 -0.02 27 6 0.00 -0.01 0.00 -0.01 -0.02 0.02 0.00 -0.06 0.04 28 1 -0.01 0.00 -0.01 -0.02 0.08 -0.05 -0.17 0.37 -0.28 29 1 -0.06 -0.01 0.02 0.16 -0.01 -0.08 0.37 -0.07 -0.25 30 1 0.00 0.00 0.00 0.14 0.05 -0.02 0.35 0.14 -0.05 31 1 0.00 0.03 -0.01 0.02 0.14 -0.04 0.03 0.41 -0.08 32 1 -0.06 0.02 -0.04 0.00 0.02 0.00 -0.01 0.08 -0.01 33 8 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.03 34 8 0.00 0.00 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 -0.01 -0.01 36 1 -0.01 -0.06 -0.01 -0.04 -0.02 0.11 -0.10 -0.05 0.28 37 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 38 1 -0.01 0.00 0.01 0.03 0.02 -0.04 0.03 0.02 -0.05 39 6 0.00 0.01 0.00 0.00 0.01 0.00 0.05 -0.10 -0.04 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.02 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.07 0.00 45 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.03 -0.03 46 6 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 49 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 50 6 0.05 -0.07 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 51 1 0.03 0.10 0.08 0.00 0.00 0.00 0.00 0.01 0.01 52 1 0.08 -0.17 0.05 0.01 -0.01 0.02 0.03 -0.03 0.04 53 1 -0.13 0.46 0.10 0.00 0.00 0.00 0.01 -0.03 -0.01 54 1 -0.07 0.52 0.07 0.01 -0.01 0.00 0.03 -0.05 -0.01 55 1 0.08 -0.14 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 56 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.07 0.00 -0.06 0.01 0.00 0.00 0.01 0.00 -0.01 59 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.11 -0.15 0.04 0.01 -0.02 0.00 0.03 -0.05 0.01 61 8 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.22 -0.38 -0.22 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 63 6 -0.03 0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.01 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.03 -0.08 0.13 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.03 -0.05 0.16 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.05 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 70 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 -- 1316.1559 1326.8924 1331.5249 Red. masses -- 1.8257 1.3587 1.3581 Frc consts -- 1.8634 1.4094 1.4187 IR Inten -- 72.9547 58.2959 30.5717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.02 0.01 0.04 -0.01 0.00 0.00 -0.02 -0.01 0.00 3 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.07 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.02 -0.04 -0.11 0.00 0.00 0.01 0.00 0.00 0.01 6 1 -0.03 -0.02 -0.10 0.01 0.00 0.02 0.03 0.00 0.05 7 1 0.03 -0.07 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 8 1 0.27 -0.28 0.63 -0.02 0.02 -0.04 -0.02 0.02 -0.06 9 1 0.02 0.06 -0.39 0.04 0.00 0.00 0.10 0.00 -0.03 10 8 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 11 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 12 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.05 -0.08 -0.18 0.00 0.00 0.00 0.00 0.00 -0.01 14 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.17 0.12 -0.13 0.01 -0.01 0.01 0.02 -0.01 0.01 16 6 0.01 -0.05 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 17 8 0.02 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 18 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.12 0.11 -0.06 -0.01 -0.01 0.00 -0.01 -0.01 0.01 21 1 0.06 0.06 -0.08 0.00 0.00 0.01 -0.01 -0.01 0.01 22 1 -0.01 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.00 0.00 0.02 -0.01 0.00 0.05 -0.02 0.02 24 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.02 25 6 0.00 0.00 -0.01 -0.02 -0.02 -0.03 -0.01 -0.05 -0.05 26 6 0.01 0.00 0.00 0.02 0.01 0.01 0.08 0.02 0.03 27 6 -0.01 0.00 -0.01 -0.02 -0.03 0.01 -0.06 -0.06 0.02 28 1 -0.02 -0.02 -0.02 -0.11 0.10 -0.14 -0.32 0.18 -0.36 29 1 -0.08 0.04 0.08 0.00 0.10 0.12 -0.26 0.21 0.41 30 1 -0.10 -0.02 0.00 0.00 0.02 0.00 -0.26 -0.04 0.02 31 1 0.09 -0.05 -0.08 0.05 0.15 -0.09 0.14 0.28 -0.24 32 1 0.02 -0.02 0.01 0.08 0.03 0.07 0.10 -0.11 0.08 33 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 34 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 36 1 0.02 0.01 -0.06 0.02 0.01 -0.06 0.05 0.04 -0.15 37 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 38 1 0.00 0.00 0.00 0.04 0.02 -0.05 0.08 0.04 -0.09 39 6 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.01 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 -0.01 0.00 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 44 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 46 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.01 47 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 -0.01 48 6 0.01 0.00 0.00 0.10 -0.03 -0.05 -0.03 0.01 0.02 49 6 0.00 0.00 0.00 -0.02 0.02 0.06 0.01 -0.01 -0.02 50 6 0.00 0.00 0.00 0.02 -0.07 -0.01 0.00 0.03 0.00 51 1 0.00 0.01 0.01 0.03 0.20 0.13 0.00 -0.06 -0.03 52 1 -0.01 0.02 -0.01 -0.16 0.29 -0.20 0.04 -0.11 0.05 53 1 0.00 0.00 0.01 0.15 -0.11 0.23 -0.07 0.05 -0.09 54 1 -0.02 0.02 0.01 -0.31 0.37 0.12 0.09 -0.15 -0.04 55 1 0.00 0.01 0.00 0.05 0.18 0.02 -0.02 -0.07 -0.01 56 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 58 1 -0.01 0.00 0.00 -0.14 -0.01 0.10 0.05 0.00 -0.04 59 8 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 60 1 -0.01 0.02 0.00 -0.23 0.32 -0.09 0.08 -0.11 0.03 61 8 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.01 0.00 0.01 62 1 0.01 0.01 0.01 0.11 0.21 0.13 -0.03 -0.06 -0.03 63 6 0.00 0.00 0.00 -0.01 0.03 -0.02 0.00 -0.01 0.01 64 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.01 65 8 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 0.01 -0.01 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 0.01 -0.01 68 1 0.00 0.00 0.00 -0.01 -0.01 0.04 0.00 0.01 -0.02 69 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 70 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 -- 1341.1178 1346.1584 1348.2353 Red. masses -- 1.3385 1.2881 1.2305 Frc consts -- 1.4184 1.3753 1.3179 IR Inten -- 9.4137 27.1819 10.6888 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 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 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 -0.03 -0.07 -0.11 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 9 1 0.00 0.00 0.00 0.02 0.00 0.00 -0.20 -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 -0.01 -0.01 -0.02 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 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.01 0.00 0.00 -0.06 -0.08 0.00 24 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 25 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.02 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 28 1 0.12 0.03 0.08 -0.05 -0.02 -0.04 0.51 0.48 0.22 29 1 -0.04 -0.03 -0.02 -0.01 -0.01 0.01 -0.11 0.04 0.12 30 1 -0.02 -0.02 0.01 -0.03 -0.01 0.00 -0.09 0.01 0.00 31 1 -0.01 0.04 0.01 0.02 -0.02 -0.02 -0.27 0.36 0.21 32 1 0.12 -0.09 0.10 -0.03 0.00 -0.03 0.13 -0.19 0.09 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 -0.03 0.00 0.00 0.01 -0.01 0.00 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 36 1 0.02 0.01 -0.04 -0.01 0.00 0.02 0.00 0.00 -0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.06 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 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 46 6 -0.02 -0.11 -0.04 0.00 0.02 0.00 0.00 0.02 0.01 47 6 0.00 0.00 0.02 -0.02 -0.01 0.05 0.00 0.00 0.00 48 6 -0.02 -0.01 -0.03 0.00 -0.05 -0.11 0.00 0.00 0.00 49 6 0.00 -0.01 -0.02 -0.01 0.01 -0.06 0.00 0.00 0.00 50 6 0.00 0.09 0.05 0.00 0.01 0.01 0.00 -0.01 -0.01 51 1 0.19 0.47 0.59 -0.06 -0.12 -0.17 -0.03 -0.08 -0.09 52 1 0.09 0.04 0.17 0.23 0.33 0.49 0.00 0.01 0.01 53 1 0.02 0.07 0.04 0.13 0.26 0.29 0.00 0.02 0.01 54 1 -0.27 -0.40 0.08 0.22 -0.11 -0.07 0.06 0.05 -0.02 55 1 0.06 0.02 0.01 -0.03 0.40 0.06 -0.01 0.02 0.00 56 8 0.01 0.02 -0.02 0.01 -0.01 0.02 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 58 1 -0.03 0.00 0.02 -0.17 -0.02 0.15 0.00 0.00 0.01 59 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 60 1 0.02 -0.03 0.01 -0.07 0.10 -0.02 -0.01 0.01 0.00 61 8 0.01 0.00 0.01 0.01 -0.01 0.03 0.00 0.00 0.00 62 1 -0.04 -0.09 -0.05 -0.09 -0.18 -0.10 0.00 0.00 0.00 63 6 0.00 0.03 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 64 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 68 1 0.00 -0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 69 1 -0.02 0.04 0.04 0.01 -0.01 -0.01 0.00 0.00 -0.01 70 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 -- 1358.0306 1365.9717 1378.4456 Red. masses -- 1.3741 1.6930 1.6088 Frc consts -- 1.4931 1.8612 1.8011 IR Inten -- 56.5714 140.0001 58.1133 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.00 -0.05 -0.06 0.00 -0.06 -0.05 2 6 -0.08 0.04 -0.05 0.02 0.02 -0.03 0.03 -0.02 0.02 3 6 0.03 -0.01 -0.02 -0.01 -0.02 -0.01 -0.02 0.01 0.00 4 6 -0.04 -0.01 0.02 -0.01 -0.04 0.00 0.01 -0.03 -0.01 5 6 -0.01 0.02 -0.02 -0.01 0.04 -0.02 0.00 0.02 0.02 6 1 0.06 0.29 0.37 -0.03 0.15 0.14 0.00 -0.09 -0.04 7 1 0.06 -0.18 0.03 -0.02 0.11 0.11 -0.09 0.19 0.03 8 1 0.00 0.00 0.04 -0.01 0.02 0.04 -0.04 0.06 -0.08 9 1 0.52 0.01 0.34 -0.32 -0.06 0.40 -0.24 -0.01 -0.13 10 8 0.01 -0.02 0.01 0.00 -0.01 0.01 -0.01 0.03 0.01 11 8 0.00 -0.02 0.01 0.00 0.01 -0.02 0.01 0.02 0.01 12 8 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 -0.02 0.02 0.06 0.00 0.00 0.01 14 8 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 15 1 0.11 -0.09 0.09 0.06 -0.05 0.04 0.02 -0.01 0.01 16 6 0.00 -0.02 0.08 -0.01 -0.04 0.15 -0.01 -0.02 0.08 17 8 0.01 0.02 -0.04 0.03 0.04 -0.07 0.01 0.02 -0.04 18 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 -0.02 -0.02 0.01 -0.03 -0.04 0.02 -0.02 -0.02 0.01 20 1 0.07 0.07 -0.04 0.14 0.14 -0.07 0.08 0.08 -0.04 21 1 0.05 0.04 -0.05 0.11 0.08 -0.09 0.06 0.04 -0.04 22 1 0.01 0.02 0.03 0.04 0.06 0.05 0.03 0.03 0.03 23 6 -0.04 0.00 -0.03 0.03 -0.04 0.05 -0.02 0.11 -0.04 24 6 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 0.06 0.00 25 6 0.00 0.01 0.02 0.00 -0.01 -0.03 -0.01 -0.03 -0.03 26 6 0.01 0.01 -0.01 -0.01 -0.01 0.02 -0.03 -0.01 0.01 27 6 -0.03 0.00 0.03 0.04 0.02 -0.04 -0.01 -0.06 0.02 28 1 0.29 0.14 0.18 -0.28 0.08 -0.24 0.08 -0.38 0.23 29 1 0.01 -0.04 -0.05 -0.04 0.08 0.11 0.02 0.03 0.04 30 1 -0.10 -0.10 0.04 0.15 0.10 -0.02 0.27 0.13 -0.04 31 1 0.21 0.02 -0.18 -0.38 0.02 0.35 0.17 0.11 -0.18 32 1 0.08 -0.10 0.05 -0.13 0.13 -0.08 0.42 -0.29 0.30 33 8 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.02 -0.02 34 8 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 36 1 -0.02 -0.01 0.05 0.03 0.02 -0.08 0.06 0.02 -0.15 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 38 1 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.02 -0.03 39 6 0.01 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.04 0.00 40 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 8 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 44 1 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.02 0.00 45 1 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.03 0.03 -0.02 46 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 51 1 -0.01 -0.03 -0.03 0.02 0.03 0.04 -0.01 -0.03 -0.04 52 1 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 -0.01 0.01 53 1 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 54 1 0.02 0.03 -0.01 -0.02 -0.04 0.01 0.14 0.06 -0.05 55 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 0.00 -0.01 -0.01 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 70 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 -- 1381.2855 1388.8536 1397.9022 Red. masses -- 1.5468 1.2859 1.4579 Frc consts -- 1.7388 1.4614 1.6785 IR Inten -- 82.7122 54.0612 25.9649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.05 0.00 -0.01 -0.01 0.00 -0.06 -0.05 2 6 -0.03 0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 0.04 3 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.01 4 6 -0.01 0.03 0.02 0.00 -0.01 0.00 0.01 -0.03 -0.02 5 6 0.00 -0.02 -0.02 0.00 0.00 0.01 0.01 0.01 0.03 6 1 -0.01 0.12 0.07 0.00 -0.03 -0.02 0.03 -0.16 -0.08 7 1 0.09 -0.21 -0.04 -0.02 0.04 0.01 -0.09 0.19 0.01 8 1 0.05 -0.06 0.09 -0.01 0.01 -0.02 -0.05 0.06 -0.11 9 1 0.17 0.00 0.19 0.00 0.01 -0.06 0.19 0.06 -0.39 10 8 0.01 -0.03 -0.02 0.00 0.01 0.00 -0.01 0.04 0.02 11 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.02 16 6 0.01 0.02 -0.07 0.00 0.00 0.01 -0.01 -0.01 0.05 17 8 -0.01 -0.02 0.03 0.00 0.00 0.00 0.01 0.01 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 20 1 -0.07 -0.07 0.03 0.01 0.01 0.00 0.04 0.05 -0.02 21 1 -0.06 -0.04 0.04 0.01 0.00 0.00 0.04 0.02 -0.01 22 1 -0.03 -0.03 -0.03 0.00 0.00 0.00 0.02 0.01 0.02 23 6 0.00 -0.01 0.02 0.00 -0.01 0.00 -0.01 -0.09 0.02 24 6 0.00 0.04 0.02 0.01 -0.01 0.00 0.01 -0.01 0.01 25 6 -0.01 -0.05 -0.08 0.00 0.01 0.02 -0.01 0.00 -0.03 26 6 -0.08 -0.01 0.01 0.01 0.00 -0.01 -0.04 0.00 -0.02 27 6 0.03 0.04 -0.01 -0.01 0.01 0.00 -0.03 0.09 0.03 28 1 -0.05 0.04 -0.04 0.00 0.06 -0.02 0.11 0.44 -0.10 29 1 0.02 0.17 0.17 0.00 -0.02 -0.02 0.05 0.07 0.03 30 1 0.60 0.10 0.01 -0.10 -0.04 0.01 0.27 -0.11 0.07 31 1 -0.11 -0.16 0.15 0.03 -0.03 -0.02 0.27 -0.41 -0.13 32 1 0.23 -0.10 0.18 -0.04 0.03 -0.04 -0.08 0.13 -0.04 33 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 34 8 -0.02 -0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 35 8 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.02 36 1 0.13 0.07 -0.31 -0.03 -0.01 0.08 0.07 0.04 -0.17 37 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 38 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 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 -0.01 0.00 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 46 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 -0.01 47 6 0.00 0.01 0.01 -0.04 0.08 0.04 0.01 -0.02 -0.01 48 6 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.01 0.00 0.00 49 6 0.02 -0.01 0.00 0.04 -0.01 0.01 0.01 -0.01 0.00 50 6 -0.02 0.00 -0.01 -0.07 -0.01 0.00 -0.01 0.00 0.00 51 1 0.02 0.03 0.04 0.01 0.14 0.09 0.04 0.02 0.07 52 1 0.03 -0.01 0.04 0.19 -0.07 0.20 -0.03 0.02 -0.02 53 1 -0.02 0.06 -0.01 -0.01 -0.04 -0.09 -0.01 0.05 0.01 54 1 0.19 0.06 -0.07 0.34 0.14 -0.10 0.07 0.03 -0.02 55 1 0.08 -0.05 0.00 0.61 -0.44 -0.01 -0.10 0.08 0.00 56 8 0.00 0.00 -0.01 -0.01 0.00 -0.05 0.00 0.00 0.01 57 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 58 1 -0.01 0.00 0.01 -0.16 -0.01 0.11 0.03 0.00 -0.02 59 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 60 1 0.00 0.00 0.00 -0.11 0.15 -0.02 0.03 -0.04 0.01 61 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 62 1 0.01 0.03 0.02 0.09 0.15 0.09 0.01 0.01 0.01 63 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 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 -- 1404.6763 1408.5669 1415.7985 Red. masses -- 1.2931 1.3461 1.3658 Frc consts -- 1.5032 1.5736 1.6131 IR Inten -- 5.8857 19.7011 12.8412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.08 0.02 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 -0.01 0.00 0.03 0.02 -0.05 0.01 -0.15 7 1 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.14 0.12 -0.06 8 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.04 0.03 -0.08 9 1 -0.05 -0.01 0.05 -0.01 0.00 0.02 0.52 0.10 -0.36 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 13 1 0.00 0.01 0.02 0.00 0.00 -0.01 0.07 -0.12 -0.29 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 15 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.10 -0.07 0.07 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -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 0.01 0.02 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 6 0.03 -0.02 0.04 -0.04 0.04 -0.04 0.00 0.02 0.01 24 6 -0.02 0.04 -0.02 0.05 -0.07 0.02 0.00 0.01 0.00 25 6 0.02 0.00 0.05 -0.03 0.01 -0.04 0.00 -0.02 -0.01 26 6 0.01 0.01 -0.01 0.02 -0.01 0.02 -0.01 0.04 0.01 27 6 0.00 0.02 -0.01 0.00 -0.04 0.01 0.07 -0.03 -0.03 28 1 -0.16 0.05 -0.14 0.17 -0.14 0.18 -0.09 -0.18 0.02 29 1 -0.04 -0.15 -0.10 0.04 0.17 0.12 0.01 0.05 0.07 30 1 -0.16 -0.08 0.02 -0.01 0.10 -0.05 -0.04 -0.04 0.05 31 1 -0.04 -0.13 0.05 0.01 0.25 -0.06 -0.37 0.22 0.31 32 1 0.22 -0.33 0.11 -0.25 0.52 -0.13 0.03 -0.04 0.02 33 8 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 34 8 0.00 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 35 8 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 36 1 -0.11 -0.05 0.26 0.07 0.03 -0.16 -0.02 -0.01 0.06 37 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.01 38 1 -0.03 -0.02 0.04 0.04 0.02 -0.05 -0.08 -0.05 0.10 39 6 0.00 0.01 0.00 0.00 -0.01 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 -0.01 0.01 0.00 0.01 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 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 45 1 0.01 -0.01 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 46 6 -0.01 -0.01 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 47 6 0.03 -0.04 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 48 6 -0.01 0.00 0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 49 6 0.02 -0.01 0.00 0.04 -0.02 0.01 0.00 0.01 0.00 50 6 -0.08 -0.03 0.01 -0.06 -0.01 0.01 0.00 0.00 0.00 51 1 0.12 0.17 0.24 0.15 0.09 0.26 0.00 0.01 0.00 52 1 -0.07 0.05 -0.04 -0.01 0.04 0.05 0.01 0.00 0.01 53 1 0.05 -0.09 0.00 -0.03 0.02 -0.06 0.01 -0.04 -0.02 54 1 0.47 0.28 -0.12 0.34 0.18 -0.09 0.01 0.01 0.00 55 1 -0.27 0.22 0.01 -0.20 0.16 0.02 -0.02 0.01 0.00 56 8 0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 57 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.07 0.00 -0.05 0.03 0.00 -0.02 0.00 0.00 0.00 59 8 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 60 1 0.07 -0.10 0.01 0.07 -0.10 0.02 0.00 0.00 0.00 61 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 62 1 0.05 0.10 0.05 0.06 0.11 0.06 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.01 -0.03 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 68 1 0.02 0.00 0.01 0.03 0.01 -0.01 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 70 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 -- 1426.4825 1427.0520 1429.7050 Red. masses -- 1.4276 1.5042 1.4088 Frc consts -- 1.7116 1.8048 1.6966 IR Inten -- 25.2339 59.8253 11.7465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.01 3 6 0.04 -0.11 -0.04 0.01 -0.02 -0.01 0.00 0.01 0.01 4 6 -0.04 0.04 0.09 -0.01 0.01 0.02 0.00 -0.01 -0.01 5 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.15 0.46 0.21 -0.03 0.08 0.02 0.02 -0.06 -0.04 7 1 -0.30 -0.08 -0.33 -0.05 -0.01 -0.05 0.03 0.02 0.04 8 1 -0.03 0.02 -0.11 0.00 0.00 -0.02 0.00 0.00 0.01 9 1 -0.31 0.04 -0.29 -0.05 0.01 -0.05 0.08 0.00 0.04 10 8 0.00 0.01 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 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.07 -0.16 0.01 -0.02 -0.04 0.00 0.00 0.00 14 8 0.02 0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.27 -0.19 0.20 0.05 -0.03 0.03 -0.03 0.02 -0.02 16 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 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 0.00 0.00 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 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.02 -0.02 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 0.01 0.00 24 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 25 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.02 0.00 0.00 26 6 0.01 -0.04 0.01 0.01 0.00 0.00 0.01 -0.01 0.01 27 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 28 1 0.01 0.06 -0.02 -0.02 0.01 -0.02 0.00 -0.03 0.01 29 1 -0.04 -0.05 -0.05 0.02 -0.02 -0.04 0.07 0.00 -0.05 30 1 0.01 0.12 -0.08 -0.03 0.01 -0.01 -0.04 0.04 -0.03 31 1 0.05 -0.06 -0.04 -0.01 -0.01 0.01 -0.03 0.06 0.01 32 1 -0.04 -0.06 -0.05 0.05 0.01 0.04 -0.08 -0.03 -0.07 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 0.01 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 -0.01 0.02 0.03 -0.04 37 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.07 0.04 -0.09 0.01 0.00 -0.01 0.02 0.01 -0.03 39 6 0.00 -0.01 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 1 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 45 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.02 -0.02 0.01 -0.09 0.09 -0.04 0.05 -0.04 0.03 47 6 0.00 0.01 0.00 -0.05 -0.05 0.00 -0.04 -0.03 -0.02 48 6 0.00 0.00 0.00 0.02 0.01 0.02 0.05 0.01 0.07 49 6 0.01 -0.01 0.00 -0.04 -0.01 -0.03 -0.01 -0.08 -0.06 50 6 -0.01 0.01 0.00 0.04 -0.02 0.01 -0.05 0.04 0.01 51 1 -0.08 0.09 -0.08 0.38 -0.43 0.41 -0.18 0.20 -0.19 52 1 -0.02 0.00 -0.03 -0.12 0.10 -0.12 -0.30 0.16 -0.34 53 1 0.00 0.06 0.03 0.06 0.12 0.19 0.10 0.42 0.41 54 1 0.02 -0.03 -0.01 0.00 0.07 0.03 0.21 -0.18 -0.09 55 1 -0.05 -0.01 0.00 0.48 0.06 -0.05 0.26 0.02 -0.05 56 8 0.00 0.00 0.01 0.02 0.01 -0.03 -0.01 0.01 0.00 57 8 0.00 0.00 0.00 -0.01 0.01 0.03 0.00 0.01 0.02 58 1 -0.02 0.00 0.01 0.17 0.02 -0.13 0.13 0.01 -0.10 59 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 60 1 0.00 0.00 0.00 0.04 -0.05 0.00 0.06 -0.08 0.00 61 8 -0.01 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 62 1 0.02 0.04 0.02 -0.05 -0.09 -0.05 0.05 0.09 0.05 63 6 -0.01 0.01 -0.01 0.03 -0.08 0.06 -0.01 0.03 -0.03 64 8 0.00 0.00 0.01 0.00 0.02 -0.03 0.00 -0.01 0.01 65 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 -0.01 67 1 -0.01 0.01 0.02 0.04 -0.03 -0.10 -0.02 0.02 0.04 68 1 -0.02 -0.01 0.02 0.08 0.05 -0.10 -0.04 -0.02 0.05 69 1 0.00 0.01 0.01 0.02 -0.04 -0.03 -0.01 0.02 0.02 70 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 -- 1436.7460 1437.9571 1442.0775 Red. masses -- 1.3984 1.3426 1.3644 Frc consts -- 1.7008 1.6357 1.6718 IR Inten -- 26.4594 21.4975 13.9649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.02 -0.01 0.06 0.01 0.00 0.01 3 6 0.01 0.00 0.01 -0.01 -0.04 -0.08 0.00 -0.02 -0.02 4 6 0.00 0.00 -0.02 -0.02 0.08 -0.04 -0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 6 1 0.01 -0.03 -0.03 0.06 0.16 0.31 -0.01 0.07 0.06 7 1 0.09 -0.03 0.07 0.49 -0.42 0.21 0.06 -0.08 0.01 8 1 -0.01 0.01 -0.02 -0.06 0.07 -0.17 -0.01 0.01 -0.03 9 1 0.09 0.01 -0.03 -0.01 0.04 -0.39 -0.09 0.00 -0.06 10 8 0.00 0.00 0.00 -0.01 0.04 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.00 -0.01 -0.02 -0.02 0.03 0.07 0.00 0.00 0.00 14 8 0.00 0.00 0.01 -0.02 -0.03 0.03 0.00 0.00 0.00 15 1 -0.06 0.04 -0.04 -0.26 0.17 -0.19 -0.03 0.02 -0.02 16 6 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -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 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.01 0.00 0.03 0.03 -0.02 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.03 0.01 0.02 0.00 0.00 0.00 23 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 24 6 0.01 0.05 0.02 0.00 0.01 0.01 -0.04 -0.06 -0.07 25 6 -0.03 0.00 0.02 0.01 -0.01 -0.01 -0.05 0.03 0.03 26 6 0.01 -0.05 0.02 -0.01 -0.01 0.01 0.02 0.07 -0.02 27 6 0.00 0.01 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.00 28 1 -0.03 -0.02 -0.02 0.00 -0.03 0.02 -0.06 0.05 -0.07 29 1 0.04 -0.08 -0.11 -0.05 0.02 0.06 0.27 -0.04 -0.25 30 1 0.00 0.17 -0.11 0.03 0.04 -0.02 -0.21 -0.25 0.14 31 1 -0.03 0.01 0.01 -0.09 0.04 0.08 -0.07 0.06 0.06 32 1 -0.17 -0.36 -0.19 -0.04 -0.02 -0.03 0.38 0.30 0.33 33 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 34 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 35 8 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 0.03 36 1 0.01 0.02 -0.02 -0.03 -0.01 0.07 0.13 0.05 -0.32 37 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 38 1 0.09 0.05 -0.11 0.00 0.00 0.00 -0.12 -0.07 0.14 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.02 -0.01 0.00 44 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.02 0.01 45 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 0.01 46 6 -0.03 0.03 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 47 6 0.05 0.06 0.03 -0.01 -0.01 0.00 0.03 0.03 0.01 48 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 49 6 0.07 -0.08 0.03 -0.01 0.01 0.00 0.01 -0.04 0.00 50 6 0.02 0.01 -0.02 0.00 0.00 0.01 0.01 0.02 -0.02 51 1 0.14 -0.19 0.13 -0.02 0.03 -0.01 0.01 -0.08 -0.02 52 1 -0.02 0.04 0.03 0.00 0.00 -0.01 0.02 -0.07 -0.03 53 1 -0.19 0.48 0.02 0.03 -0.08 0.00 -0.05 0.23 0.06 54 1 -0.19 0.05 0.04 0.03 -0.01 0.00 0.00 -0.02 -0.02 55 1 -0.27 -0.16 0.06 0.05 0.03 -0.01 -0.18 -0.13 0.03 56 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 58 1 -0.19 -0.02 0.14 0.03 0.00 -0.03 -0.10 -0.01 0.08 59 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 60 1 0.03 -0.03 0.02 0.00 0.00 0.00 -0.04 0.06 0.00 61 8 -0.04 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 62 1 0.13 0.25 0.15 -0.02 -0.03 -0.02 0.01 0.03 0.03 63 6 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 70 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 -- 1445.7260 1446.5325 1452.8232 Red. masses -- 1.5317 1.3566 1.5189 Frc consts -- 1.8862 1.6724 1.8889 IR Inten -- 56.1437 13.2897 19.4590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 2 6 0.03 -0.02 0.02 -0.01 0.01 -0.01 -0.01 -0.04 0.05 3 6 -0.05 0.03 -0.07 0.02 -0.01 0.02 -0.09 0.09 -0.09 4 6 0.01 -0.01 0.04 0.00 0.00 -0.01 0.02 -0.03 0.04 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.11 -0.02 0.26 -0.03 0.02 -0.06 0.27 -0.20 0.39 7 1 -0.15 0.03 -0.13 0.05 -0.02 0.04 -0.23 0.10 -0.16 8 1 0.02 -0.02 0.03 -0.01 0.01 -0.01 0.03 -0.03 0.06 9 1 -0.11 -0.01 -0.06 0.01 0.00 0.01 0.30 0.00 -0.18 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 12 8 0.02 -0.01 0.00 -0.01 0.00 0.00 0.04 -0.03 -0.01 13 1 -0.05 0.09 0.22 0.02 -0.03 -0.06 -0.10 0.16 0.38 14 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 15 1 0.08 -0.05 0.06 -0.03 0.02 -0.02 0.10 -0.06 0.08 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.02 -0.01 0.01 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 22 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 23 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 0.00 0.01 24 6 0.01 0.03 0.03 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 25 6 0.02 -0.06 -0.02 -0.02 0.02 0.02 -0.02 0.03 0.02 26 6 -0.04 0.12 -0.04 0.02 -0.02 0.01 0.02 -0.06 0.03 27 6 0.02 -0.03 0.02 0.00 0.01 -0.01 0.02 0.01 -0.03 28 1 0.04 -0.04 0.05 -0.03 0.03 -0.04 -0.07 -0.04 -0.03 29 1 0.07 0.16 0.22 0.05 -0.07 -0.14 0.00 -0.09 -0.15 30 1 0.06 -0.41 0.27 -0.06 0.05 -0.04 -0.07 0.24 -0.14 31 1 -0.01 0.07 0.03 -0.01 -0.01 0.00 -0.19 0.06 0.14 32 1 -0.14 -0.11 -0.11 0.11 0.02 0.08 0.08 0.00 0.05 33 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 34 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 35 8 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 36 1 -0.08 -0.03 0.20 0.06 0.02 -0.15 0.06 0.02 -0.15 37 8 0.03 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 38 1 -0.24 -0.13 0.28 0.03 0.02 -0.04 0.11 0.06 -0.13 39 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 1 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 44 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 45 1 -0.01 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 46 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 47 6 -0.01 0.01 0.01 -0.05 -0.03 0.01 -0.01 -0.02 -0.01 48 6 -0.01 -0.04 -0.01 -0.06 -0.07 -0.04 0.00 0.01 -0.01 49 6 0.03 -0.03 0.02 0.05 0.01 0.07 0.00 0.01 0.01 50 6 0.01 0.01 -0.01 0.01 0.00 -0.03 0.00 0.00 0.00 51 1 0.01 -0.03 0.00 -0.10 0.04 -0.14 -0.01 0.01 -0.01 52 1 -0.12 0.20 0.01 -0.15 0.42 0.20 0.05 -0.05 0.03 53 1 -0.08 0.14 -0.04 -0.20 -0.07 -0.33 0.00 -0.04 -0.03 54 1 -0.10 0.01 0.02 -0.18 0.08 0.03 0.01 0.02 0.00 55 1 0.04 -0.01 0.01 0.32 0.21 -0.02 0.03 0.06 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 58 1 -0.02 0.00 0.02 0.13 0.01 -0.09 0.04 0.01 -0.03 59 8 0.01 0.02 -0.01 0.02 0.04 -0.01 0.00 -0.01 0.00 60 1 0.12 -0.16 0.03 0.28 -0.37 0.06 -0.03 0.03 0.00 61 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 62 1 0.07 0.12 0.07 0.05 0.10 0.06 -0.01 -0.02 -0.01 63 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 68 1 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 69 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 70 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 -- 1460.6547 1474.5836 1493.6095 Red. masses -- 1.4759 1.4078 1.1909 Frc consts -- 1.8553 1.8036 1.5653 IR Inten -- 21.4270 11.3646 10.3543 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 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 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 0.03 -0.03 0.02 0.01 -0.01 0.00 0.00 0.01 0.00 7 1 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.03 -0.02 0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 0.00 -0.02 0.03 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 -0.01 0.01 0.03 0.00 0.00 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 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 23 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 24 6 -0.02 -0.04 -0.02 -0.03 -0.04 -0.03 0.00 0.00 0.00 25 6 0.06 0.01 -0.01 0.11 0.00 -0.02 0.00 0.00 0.00 26 6 -0.01 -0.04 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 27 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 28 1 0.01 -0.01 0.01 0.02 -0.02 0.02 0.00 -0.01 0.00 29 1 -0.22 -0.01 0.11 -0.28 0.01 0.19 0.00 -0.01 0.00 30 1 0.05 0.12 -0.08 0.08 0.08 -0.05 -0.01 0.00 0.00 31 1 -0.01 -0.04 0.01 0.01 -0.06 0.00 -0.01 -0.01 0.00 32 1 0.16 0.26 0.17 0.24 0.36 0.26 0.02 0.01 0.01 33 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 34 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 35 8 -0.01 0.01 -0.02 -0.02 0.01 -0.03 0.00 0.00 0.00 36 1 -0.09 -0.05 0.21 -0.18 -0.07 0.43 0.00 0.00 0.00 37 8 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 38 1 0.06 0.04 -0.07 0.04 0.02 -0.03 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.09 0.02 43 1 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.24 0.51 0.06 44 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.05 0.49 -0.08 45 1 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.26 0.42 -0.41 46 6 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 47 6 0.03 0.11 0.03 -0.01 -0.04 -0.01 0.00 0.00 0.00 48 6 0.01 -0.10 0.03 -0.01 0.05 -0.02 0.00 0.00 0.00 49 6 -0.04 0.02 -0.04 0.05 -0.07 0.03 0.00 0.00 0.00 50 6 0.00 0.00 0.01 0.01 0.02 -0.03 0.00 0.00 0.00 51 1 0.03 -0.04 0.04 -0.02 -0.05 -0.06 0.00 0.00 0.00 52 1 -0.34 0.37 -0.12 0.14 -0.15 0.04 0.00 0.00 0.00 53 1 0.09 -0.09 0.09 -0.15 0.34 -0.01 0.00 0.00 0.00 54 1 0.07 -0.05 -0.02 -0.15 -0.02 0.01 0.00 0.00 0.00 55 1 -0.17 -0.39 0.06 0.07 0.17 -0.02 0.00 0.00 0.00 56 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 -0.02 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 58 1 -0.21 -0.03 0.17 0.08 0.01 -0.06 0.00 0.00 0.00 59 8 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 60 1 0.19 -0.25 0.03 -0.07 0.10 -0.01 0.00 0.00 0.00 61 8 0.02 0.01 0.01 -0.03 0.00 -0.02 0.00 0.00 0.00 62 1 -0.05 -0.10 -0.07 0.12 0.22 0.12 0.00 0.00 0.00 63 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 68 1 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 69 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 70 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 -- 1506.1594 1506.3620 1508.7319 Red. masses -- 1.2077 1.2574 1.0489 Frc consts -- 1.6142 1.6811 1.4067 IR Inten -- 6.5667 14.9597 8.7015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.02 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 0.01 -0.01 0.01 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 -0.02 -0.01 -0.04 -0.01 0.01 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 -0.02 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 0.01 -0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.01 -0.08 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.04 -0.04 0.04 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.07 -0.06 -0.02 0.00 0.00 0.00 20 1 -0.01 -0.02 0.00 0.24 0.53 0.00 0.00 0.01 0.00 21 1 -0.02 -0.01 0.00 0.57 0.19 0.05 0.01 0.00 0.00 22 1 -0.01 -0.01 0.00 0.35 0.34 0.20 0.01 0.01 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 -0.01 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 -0.01 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 0.00 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 -0.01 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 0.00 0.00 0.00 -0.05 -0.01 0.03 43 1 -0.01 0.02 0.00 -0.01 -0.02 -0.01 0.05 0.40 0.18 44 1 0.01 -0.03 -0.03 0.00 0.00 -0.01 0.08 -0.45 -0.26 45 1 0.05 0.00 -0.01 -0.01 -0.01 0.02 0.65 0.15 -0.29 46 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.03 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.02 0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.03 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.01 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 65 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.07 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.22 0.14 0.54 -0.01 0.00 0.02 0.01 0.00 -0.02 68 1 -0.45 -0.18 0.30 -0.01 -0.01 0.01 0.01 0.01 -0.03 69 1 -0.45 0.09 0.28 -0.01 0.00 0.01 0.03 -0.01 -0.02 70 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 -- 1517.1957 1520.5828 1521.8466 Red. masses -- 1.0550 1.0493 1.0464 Frc consts -- 1.4308 1.4294 1.4279 IR Inten -- 28.7464 22.2054 13.2970 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 0.00 7 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 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 0.01 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 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 -0.02 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 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.34 0.19 0.59 0.00 0.00 0.00 0.02 0.01 -0.02 21 1 0.34 0.03 0.17 0.00 0.00 0.00 0.00 -0.01 0.02 22 1 -0.54 0.14 -0.20 0.01 0.00 0.00 0.03 -0.02 0.01 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 -0.01 0.00 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 42 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.05 43 1 0.02 0.01 0.01 0.13 0.01 0.06 0.58 0.09 0.30 44 1 0.00 0.00 0.02 -0.02 -0.02 0.15 -0.08 -0.13 0.63 45 1 -0.01 0.01 -0.01 -0.05 0.04 -0.04 -0.13 0.19 -0.20 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 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 0.03 -0.01 0.05 -0.01 0.00 -0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 65 8 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 0.03 -0.04 0.03 -0.01 0.01 -0.01 67 1 0.00 0.00 0.00 -0.20 0.59 -0.01 0.04 -0.12 0.00 68 1 0.00 0.00 0.00 -0.53 0.06 -0.27 0.11 -0.02 0.08 69 1 0.00 0.00 0.00 0.38 -0.09 -0.22 -0.08 0.04 0.07 70 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 -- 1523.4377 1532.2431 1712.9183 Red. masses -- 1.0526 1.0495 8.4922 Frc consts -- 1.4393 1.4517 14.6806 IR Inten -- 31.1586 10.0042 42.2969 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 -0.23 0.39 -0.39 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 -0.05 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.21 -0.32 0.40 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.02 7 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 -0.09 -0.14 8 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 -0.09 -0.49 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.16 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.07 0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.04 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.04 0.09 17 8 0.00 0.01 -0.02 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 0.01 0.00 19 6 -0.02 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.11 0.33 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 0.01 -0.28 0.63 0.00 0.00 0.00 -0.04 -0.02 0.03 22 1 0.16 -0.60 -0.07 0.00 0.00 0.00 -0.01 -0.05 -0.01 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 -0.01 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 0.01 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 1 -0.02 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 44 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 45 1 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 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 -0.02 0.05 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 -0.01 -0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 65 8 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 0.03 0.04 0.03 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 -0.30 0.36 0.00 0.00 0.00 68 1 0.00 0.00 0.00 -0.07 0.21 -0.46 0.00 0.00 0.00 69 1 0.00 0.00 0.00 -0.33 -0.55 -0.33 0.00 0.00 0.00 70 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 -- 1779.2929 1822.1807 1840.4594 Red. masses -- 12.3704 11.9927 11.7388 Frc consts -- 23.0743 23.4613 23.4275 IR Inten -- 377.9644 280.3835 197.3524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 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 0.00 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.01 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 0.00 -0.01 7 1 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.03 8 1 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.56 0.58 0.11 0.04 0.04 0.01 0.01 0.01 0.00 17 8 -0.04 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.36 -0.36 -0.08 -0.03 -0.03 -0.01 -0.01 -0.01 0.00 19 6 -0.03 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.08 0.14 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.15 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.04 0.03 0.07 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 -0.03 0.03 -0.04 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 -0.01 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 28 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.07 -0.10 0.11 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 0.01 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.03 32 1 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 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 -0.01 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 0.01 39 6 -0.01 0.00 -0.01 -0.03 0.01 -0.05 0.35 -0.05 0.69 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.05 41 8 0.00 0.00 0.01 0.02 0.00 0.03 -0.23 0.02 -0.45 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 43 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.13 0.06 44 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.13 0.03 45 1 0.00 -0.01 0.01 0.01 -0.02 0.01 -0.10 0.15 -0.12 46 6 0.00 0.00 0.00 0.05 -0.02 -0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 51 1 -0.01 0.02 0.00 0.13 -0.21 0.03 0.01 -0.01 0.00 52 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 0.00 63 6 0.04 -0.01 -0.04 -0.55 0.15 0.56 -0.04 0.01 0.04 64 8 0.00 0.00 0.00 0.03 -0.01 -0.02 0.00 0.00 0.00 65 8 -0.03 0.01 0.03 0.34 -0.09 -0.36 0.02 -0.01 -0.02 66 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 67 1 0.01 0.00 -0.01 -0.04 0.03 0.11 0.00 0.00 0.00 68 1 0.01 0.01 -0.01 -0.09 -0.05 0.06 0.00 0.00 0.01 69 1 0.00 0.00 0.00 -0.04 0.04 -0.01 0.00 0.00 0.00 70 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 -- 2969.6273 3019.6162 3047.1812 Red. masses -- 1.0825 1.0834 1.0850 Frc consts -- 5.6244 5.8205 5.9356 IR Inten -- 48.4179 26.5783 10.4351 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 -0.07 -0.04 0.03 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 0.82 0.42 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.02 0.04 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 -0.02 -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 0.00 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 0.01 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 0.01 -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 0.00 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 0.04 0.01 -0.05 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.02 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 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 0.01 0.02 29 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.14 0.34 -0.28 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.17 -0.31 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.51 -0.11 0.62 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 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 0.01 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 -0.06 -0.03 0.05 0.00 0.00 0.00 50 6 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 -0.07 -0.02 0.04 0.00 0.00 0.00 52 1 0.00 0.00 0.00 -0.05 -0.02 0.03 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.76 0.33 -0.54 0.01 0.00 0.00 54 1 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 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 -- 3050.1169 3059.7664 3068.8235 Red. masses -- 1.0862 1.0867 1.0399 Frc consts -- 5.9539 5.9942 5.7701 IR Inten -- 22.7211 33.4976 9.3882 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 0.02 0.00 -0.02 -0.02 0.00 0.03 0.00 0.00 0.00 25 6 0.00 -0.01 0.00 0.02 -0.06 0.04 0.00 0.00 0.00 26 6 0.01 -0.04 -0.07 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 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.04 0.08 -0.07 -0.27 0.65 -0.52 0.00 0.00 0.00 30 1 -0.08 0.44 0.81 -0.01 0.03 0.06 0.00 0.00 0.00 31 1 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.21 -0.04 0.26 0.30 0.06 -0.36 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 0.01 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 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 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 0.03 0.01 -0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 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 -0.31 -0.11 0.20 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.02 54 1 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 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 -0.04 0.01 0.02 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.53 0.20 0.20 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.56 -0.23 69 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.21 -0.23 70 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 -- 3078.0525 3079.3830 3084.5989 Red. masses -- 1.0822 1.0742 1.0317 Frc consts -- 6.0411 6.0017 5.7834 IR Inten -- 18.5493 23.9063 17.1616 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 -0.06 -0.04 0.05 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 0.05 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.70 0.43 -0.56 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 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 -0.01 -0.01 0.01 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 -0.04 -0.02 -0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.53 -0.29 0.41 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.45 0.21 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.07 -0.38 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 0.01 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 0.00 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 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.06 -0.02 0.04 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.73 0.25 -0.48 0.00 0.00 0.00 52 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.05 0.02 -0.04 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.02 -0.01 0.08 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 -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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 0.00 0.01 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.23 0.08 0.09 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.01 -0.24 -0.10 0.00 0.00 0.00 69 1 0.00 0.00 0.00 -0.06 0.11 -0.12 0.00 0.00 0.00 70 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 -- 3086.4395 3089.3606 3106.4510 Red. masses -- 1.0840 1.0286 1.0887 Frc consts -- 6.0840 5.7840 6.1897 IR Inten -- 6.5714 16.6798 25.0121 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 -0.02 -0.01 0.02 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 0.01 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 0.05 -0.02 -0.06 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 -0.58 0.29 0.75 0.01 0.00 -0.01 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 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.00 -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 0.00 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 -0.03 0.03 -0.02 0.00 0.00 0.00 43 1 0.00 0.00 0.01 -0.24 -0.14 0.47 0.00 0.00 0.00 44 1 0.01 0.00 0.00 0.64 0.11 0.09 0.00 0.00 0.00 45 1 0.00 -0.01 -0.01 -0.09 -0.36 -0.36 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 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 0.01 0.00 -0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.08 -0.11 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.97 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 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 -- 3118.1240 3128.6135 3140.4628 Red. masses -- 1.0856 1.0869 1.0876 Frc consts -- 6.2188 6.2684 6.3197 IR Inten -- 9.8694 11.9997 5.5046 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 -0.05 -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 0.00 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 -0.06 -0.01 -0.06 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.03 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 -0.01 0.04 0.06 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.65 0.14 0.74 32 1 0.01 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 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 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.06 -0.03 0.04 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.02 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.05 -0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 52 1 0.03 0.01 -0.02 0.74 0.37 -0.51 0.00 0.00 0.00 53 1 -0.04 -0.01 0.02 0.05 0.02 -0.04 0.00 0.00 0.00 54 1 0.27 -0.07 0.95 -0.01 0.00 -0.04 0.00 0.00 0.00 55 1 0.00 0.00 -0.03 -0.02 0.00 -0.21 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.06 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 70 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 -- 3149.1010 3172.1569 3175.7032 Red. masses -- 1.1089 1.1061 1.1082 Frc consts -- 6.4792 6.5580 6.5849 IR Inten -- 18.3694 11.7934 11.7242 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 0.01 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 0.05 -0.07 0.03 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.46 0.25 -0.37 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.26 0.59 0.30 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.10 0.03 -0.24 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 -0.08 -0.04 0.02 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.15 -0.54 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.71 0.12 0.10 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.19 0.20 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.02 -0.01 0.06 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.05 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.62 0.21 0.24 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.05 0.66 0.25 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 70 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 -- 3186.5037 3186.8474 3192.4217 Red. masses -- 1.1038 1.0891 1.1094 Frc consts -- 6.6035 6.5168 6.6614 IR Inten -- 8.2375 6.4946 7.7955 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 -0.08 -0.01 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 0.02 0.01 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 0.01 0.00 0.00 -0.01 0.00 9 1 0.00 -0.01 0.00 -0.04 0.98 0.13 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 0.03 0.01 0.04 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 -0.04 -0.09 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 -0.15 0.48 44 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.17 0.02 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.56 0.56 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.05 0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.22 0.10 0.08 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 -0.22 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.33 -0.59 0.64 0.00 -0.01 0.01 0.00 0.00 0.00 70 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 -- 3202.1904 3209.9636 3580.6532 Red. masses -- 1.1078 1.0917 1.0666 Frc consts -- 6.6926 6.6275 8.0573 IR Inten -- 7.4648 1.0466 499.4272 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 0.02 -0.08 -0.03 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 0.01 0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.16 0.92 0.36 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -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 0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.11 -0.07 0.07 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.17 0.38 0.17 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.28 -0.14 0.82 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 0.01 -0.01 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 -0.06 0.02 -0.02 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.92 -0.26 0.27 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 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 54 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 61 8 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 0.05 -0.04 0.03 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 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 -- 3686.4826 3692.6393 3715.2280 Red. masses -- 1.0654 1.0653 1.0660 Frc consts -- 8.5304 8.5588 8.6696 IR Inten -- 87.4035 42.3263 56.7717 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 0.01 0.00 -0.01 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 0.03 -0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.53 -0.45 0.39 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.02 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.46 0.18 -0.35 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 0.07 -0.02 0.02 0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 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 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 53 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.02 0.01 -0.01 -0.05 -0.03 0.01 0.00 0.00 0.00 60 1 -0.34 -0.19 0.09 0.77 0.44 -0.21 0.00 0.00 0.00 61 8 0.04 -0.04 0.02 0.02 -0.02 0.01 0.00 0.00 0.00 62 1 -0.61 0.60 -0.31 -0.27 0.26 -0.14 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 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 -- 3717.4760 3748.0522 3751.7989 Red. masses -- 1.0661 1.0666 1.0667 Frc consts -- 8.6803 8.8277 8.8467 IR Inten -- 21.0699 67.1607 46.8455 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 0.01 -0.01 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 0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.40 0.34 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.04 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.61 0.23 -0.46 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 0.01 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 -0.01 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 38 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.36 0.93 0.04 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 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 0.01 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 8 0.00 0.00 0.00 -0.03 -0.05 -0.03 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.39 0.77 0.50 0.00 -0.01 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 61 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 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 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 8 and mass 15.99491 Atom 60 has atomic number 1 and mass 1.00783 Atom 61 has atomic number 8 and mass 15.99491 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 6 and mass 12.00000 Atom 64 has atomic number 8 and mass 15.99491 Atom 65 has atomic number 8 and mass 15.99491 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 1 and mass 1.00783 Atom 68 has atomic number 1 and mass 1.00783 Atom 69 has atomic number 1 and mass 1.00783 Atom 70 has atomic number 19 and mass 38.96371 Molecular mass: 609.10692 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99989 -0.01423 -0.00365 Y -0.00147 -0.34391 0.93900 Z 0.01461 0.93889 0.34390 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00653 0.00283 0.00276 Rotational constants (GHZ): 0.13607 0.05905 0.05742 Zero-point vibrational energy 1437995.0 (Joules/Mol) 343.68906 (Kcal/Mol) Warning -- explicit consideration of 69 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.38 30.11 42.80 53.92 59.82 (Kelvin) 64.00 75.34 75.88 91.71 100.42 106.34 115.76 126.86 131.86 142.70 146.48 164.24 173.62 182.66 185.11 193.17 194.01 205.12 218.39 222.32 228.66 242.05 265.22 274.11 281.39 296.03 317.61 321.69 328.71 343.06 362.25 370.75 382.84 403.86 415.93 428.65 436.17 448.72 463.63 479.35 491.72 505.50 530.77 533.38 542.92 560.77 565.15 574.57 591.40 619.62 629.87 645.83 653.54 668.56 688.09 700.28 740.99 759.85 790.78 796.96 828.66 839.29 851.09 883.44 900.98 935.45 962.45 985.13 1003.99 1017.93 1045.01 1058.06 1072.75 1110.01 1126.61 1145.08 1176.41 1186.38 1211.74 1230.57 1235.91 1273.93 1283.70 1298.10 1314.37 1330.18 1340.37 1358.44 1411.31 1421.77 1457.59 1467.67 1489.57 1499.04 1502.49 1525.03 1525.92 1536.67 1557.64 1561.54 1572.97 1590.89 1597.55 1604.09 1606.32 1620.86 1632.41 1643.13 1647.43 1667.13 1671.48 1683.40 1686.17 1698.30 1699.70 1704.07 1733.81 1737.15 1750.79 1764.16 1771.67 1783.59 1798.93 1801.70 1816.35 1842.70 1855.62 1864.22 1874.79 1881.19 1893.65 1909.10 1915.76 1929.57 1936.82 1939.81 1953.90 1965.33 1983.27 1987.36 1998.25 2011.27 2021.01 2026.61 2037.02 2052.39 2053.21 2057.02 2067.15 2068.90 2074.83 2080.07 2081.23 2090.29 2101.55 2121.59 2148.97 2167.02 2167.32 2170.73 2182.90 2187.78 2189.60 2191.88 2204.55 2464.50 2560.00 2621.71 2648.01 4272.63 4344.55 4384.21 4388.43 4402.32 4415.35 4428.63 4430.54 4438.04 4440.69 4444.90 4469.48 4486.28 4501.37 4518.42 4530.85 4564.02 4569.12 4584.66 4585.16 4593.18 4607.23 4618.42 5151.75 5304.02 5312.88 5345.38 5348.61 5392.60 5398.00 Zero-point correction= 0.547703 (Hartree/Particle) Thermal correction to Energy= 0.588935 Thermal correction to Enthalpy= 0.589879 Thermal correction to Gibbs Free Energy= 0.472147 Sum of electronic and zero-point Energies= -2771.458628 Sum of electronic and thermal Energies= -2771.417396 Sum of electronic and thermal Enthalpies= -2771.416452 Sum of electronic and thermal Free Energies= -2771.534184 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 369.562 151.807 247.788 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.104 Rotational 0.889 2.981 37.786 Vibrational 367.785 145.845 164.898 Vibration 1 0.593 1.987 7.419 Vibration 2 0.593 1.986 6.544 Vibration 3 0.594 1.984 5.846 Vibration 4 0.594 1.982 5.388 Vibration 5 0.594 1.981 5.183 Vibration 6 0.595 1.980 5.049 Vibration 7 0.596 1.977 4.726 Vibration 8 0.596 1.977 4.712 Vibration 9 0.597 1.972 4.338 Vibration 10 0.598 1.969 4.159 Vibration 11 0.599 1.966 4.047 Vibration 12 0.600 1.962 3.880 Vibration 13 0.601 1.957 3.700 Vibration 14 0.602 1.955 3.625 Vibration 15 0.604 1.950 3.470 Vibration 16 0.604 1.948 3.419 Vibration 17 0.607 1.938 3.197 Vibration 18 0.609 1.932 3.090 Vibration 19 0.611 1.926 2.992 Vibration 20 0.611 1.925 2.966 Vibration 21 0.613 1.919 2.884 Vibration 22 0.613 1.919 2.876 Vibration 23 0.616 1.911 2.769 Vibration 24 0.619 1.901 2.650 Vibration 25 0.620 1.898 2.616 Vibration 26 0.621 1.893 2.563 Vibration 27 0.625 1.882 2.455 Vibration 28 0.631 1.861 2.284 Vibration 29 0.634 1.853 2.223 Vibration 30 0.636 1.846 2.174 Vibration 31 0.640 1.832 2.081 Vibration 32 0.647 1.809 1.953 Vibration 33 0.649 1.805 1.930 Vibration 34 0.651 1.798 1.891 Vibration 35 0.656 1.782 1.814 Vibration 36 0.664 1.760 1.718 Vibration 37 0.667 1.750 1.677 Vibration 38 0.672 1.735 1.621 Vibration 39 0.680 1.709 1.529 Vibration 40 0.686 1.694 1.479 Vibration 41 0.691 1.678 1.429 Vibration 42 0.695 1.668 1.399 Vibration 43 0.700 1.651 1.352 Vibration 44 0.707 1.631 1.299 Vibration 45 0.715 1.609 1.245 Vibration 46 0.721 1.592 1.204 Vibration 47 0.728 1.573 1.160 Vibration 48 0.741 1.536 1.084 Vibration 49 0.743 1.532 1.077 Vibration 50 0.748 1.518 1.050 Vibration 51 0.758 1.492 1.001 Vibration 52 0.760 1.486 0.990 Vibration 53 0.765 1.472 0.965 Vibration 54 0.775 1.446 0.923 Vibration 55 0.792 1.403 0.857 Vibration 56 0.798 1.388 0.834 Vibration 57 0.808 1.363 0.799 Vibration 58 0.813 1.352 0.783 Vibration 59 0.822 1.328 0.753 Vibration 60 0.835 1.298 0.715 Vibration 61 0.843 1.279 0.692 Vibration 62 0.870 1.217 0.622 Vibration 63 0.883 1.188 0.591 Vibration 64 0.905 1.141 0.545 Vibration 65 0.909 1.131 0.536 Vibration 66 0.932 1.083 0.493 Vibration 67 0.940 1.067 0.479 Vibration 68 0.949 1.050 0.464 Vibration 69 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.673032-217 -217.171964 -500.056927 Total V=0 0.566980D+35 34.753568 80.023047 Vib (Bot) 0.281906-233 -233.549896 -537.768509 Vib (Bot) 1 0.153783D+02 1.186909 2.732960 Vib (Bot) 2 0.989901D+01 0.995592 2.292435 Vib (Bot) 3 0.695983D+01 0.842598 1.940155 Vib (Bot) 4 0.552178D+01 0.742079 1.708701 Vib (Bot) 5 0.497614D+01 0.696892 1.604654 Vib (Bot) 6 0.464947D+01 0.667404 1.536754 Vib (Bot) 7 0.394709D+01 0.596277 1.372978 Vib (Bot) 8 0.391877D+01 0.593150 1.365778 Vib (Bot) 9 0.323828D+01 0.510315 1.175043 Vib (Bot) 10 0.295496D+01 0.470551 1.083484 Vib (Bot) 11 0.278905D+01 0.445456 1.025700 Vib (Bot) 12 0.255946D+01 0.408148 0.939795 Vib (Bot) 13 0.233256D+01 0.367832 0.846965 Vib (Bot) 14 0.224286D+01 0.350802 0.807750 Vib (Bot) 15 0.206959D+01 0.315884 0.727349 Vib (Bot) 16 0.201516D+01 0.304310 0.700699 Vib (Bot) 17 0.179257D+01 0.253476 0.583650 Vib (Bot) 18 0.169322D+01 0.228712 0.526629 Vib (Bot) 19 0.160706D+01 0.206031 0.474405 Vib (Bot) 20 0.158512D+01 0.200062 0.460660 Vib (Bot) 21 0.151683D+01 0.180936 0.416620 Vib (Bot) 22 0.151000D+01 0.178976 0.412108 Vib (Bot) 23 0.142526D+01 0.153895 0.354357 Vib (Bot) 24 0.133515D+01 0.125530 0.289043 Vib (Bot) 25 0.131050D+01 0.117437 0.270409 Vib (Bot) 26 0.127250D+01 0.104657 0.240981 Vib (Bot) 27 0.119861D+01 0.078676 0.181158 Vib (Bot) 28 0.108793D+01 0.036599 0.084273 Vib (Bot) 29 0.105031D+01 0.021316 0.049083 Vib (Bot) 30 0.102124D+01 0.009126 0.021013 Vib (Bot) 31 0.966945D+00 -0.014598 -0.033613 Vib (Bot) 32 0.895775D+00 -0.047801 -0.110066 Vib (Bot) 33 0.883362D+00 -0.053861 -0.124020 Vib (Bot) 34 0.862676D+00 -0.064152 -0.147716 Vib (Bot) 35 0.822933D+00 -0.084636 -0.194881 Vib (Bot) 36 0.774531D+00 -0.110961 -0.255497 Vib (Bot) 37 0.754621D+00 -0.122271 -0.281540 Vib (Bot) 38 0.727738D+00 -0.138025 -0.317814 Vib (Bot) 39 0.684689D+00 -0.164507 -0.378790 Vib (Bot) 40 0.661832D+00 -0.179252 -0.412743 Vib (Bot) 41 0.639080D+00 -0.194445 -0.447726 Vib (Bot) 42 0.626218D+00 -0.203275 -0.468057 Vib (Bot) 43 0.605640D+00 -0.217785 -0.501469 Vib (Bot) 44 0.582581D+00 -0.234643 -0.540286 Vib (Bot) 45 0.559728D+00 -0.252023 -0.580304 Vib (Bot) 46 0.542706D+00 -0.265435 -0.611187 Vib (Bot) 47 0.524675D+00 -0.280110 -0.644977 Vib (Bot) 48 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0.737464 Vib (V=0) 23 0.201042D+01 0.303287 0.698345 Vib (V=0) 24 0.192570D+01 0.284589 0.655290 Vib (V=0) 25 0.190264D+01 0.279358 0.643245 Vib (V=0) 26 0.186720D+01 0.271192 0.624442 Vib (V=0) 27 0.179871D+01 0.254962 0.587071 Vib (V=0) 28 0.169732D+01 0.229765 0.529052 Vib (V=0) 29 0.166325D+01 0.220957 0.508772 Vib (V=0) 30 0.163707D+01 0.214067 0.492906 Vib (V=0) 31 0.158857D+01 0.201006 0.462834 Vib (V=0) 32 0.152587D+01 0.183518 0.422566 Vib (V=0) 33 0.151505D+01 0.180427 0.415449 Vib (V=0) 34 0.149710D+01 0.175251 0.403531 Vib (V=0) 35 0.146292D+01 0.165221 0.380436 Vib (V=0) 36 0.142190D+01 0.152869 0.351994 Vib (V=0) 37 0.140524D+01 0.147749 0.340205 Vib (V=0) 38 0.138295D+01 0.140807 0.324220 Vib (V=0) 39 0.134782D+01 0.129632 0.298489 Vib (V=0) 40 0.132947D+01 0.123679 0.284781 Vib (V=0) 41 0.131143D+01 0.117746 0.271120 Vib (V=0) 42 0.130134D+01 0.114391 0.263396 Vib (V=0) 43 0.128537D+01 0.109027 0.251044 Vib (V=0) 44 0.126772D+01 0.103025 0.237224 Vib (V=0) 45 0.125053D+01 0.097094 0.223568 Vib (V=0) 46 0.123792D+01 0.092694 0.213435 Vib (V=0) 47 0.122476D+01 0.088053 0.202749 Vib (V=0) 48 0.120280D+01 0.080193 0.184651 Vib (V=0) 49 0.120067D+01 0.079424 0.182880 Vib (V=0) 50 0.119313D+01 0.076688 0.176581 Vib (V=0) 51 0.117989D+01 0.071842 0.165422 Vib (V=0) 52 0.117680D+01 0.070704 0.162802 Vib (V=0) 53 0.117036D+01 0.068321 0.157315 Vib (V=0) 54 0.115953D+01 0.064281 0.148013 Vib (V=0) 55 0.114306D+01 0.058068 0.133706 Vib (V=0) 56 0.113756D+01 0.055974 0.128885 Vib (V=0) 57 0.112946D+01 0.052871 0.121741 Vib (V=0) 58 0.112574D+01 0.051439 0.118442 Vib (V=0) 59 0.111883D+01 0.048763 0.112280 Vib (V=0) 60 0.111046D+01 0.045504 0.104777 Vib (V=0) 61 0.110557D+01 0.043585 0.100359 Vib (V=0) 62 0.109087D+01 0.037773 0.086976 Vib (V=0) 63 0.108483D+01 0.035361 0.081421 Vib (V=0) 64 0.107583D+01 0.031745 0.073096 Vib (V=0) 65 0.107416D+01 0.031071 0.071543 Vib (V=0) 66 0.106619D+01 0.027834 0.064090 Vib (V=0) 67 0.106372D+01 0.026828 0.061773 Vib (V=0) 68 0.106110D+01 0.025756 0.059304 Vib (V=0) 69 0.105447D+01 0.023036 0.053043 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.590875D+09 8.771496 20.197115 Rotational 0.404051D+08 7.606436 17.514467 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000693 -0.000000996 0.000004027 2 6 -0.000017322 -0.000011711 0.000015960 3 6 0.000003343 0.000004967 -0.000000203 4 6 -0.000010284 -0.000001608 -0.000004851 5 6 0.000006363 -0.000000093 0.000005045 6 1 0.000000033 -0.000003590 0.000000633 7 1 0.000004773 0.000002578 -0.000001874 8 1 -0.000000327 -0.000000173 -0.000002574 9 1 0.000001621 -0.000002494 -0.000001440 10 8 -0.000002391 -0.000003543 -0.000012564 11 8 0.000007632 0.000022513 0.000016149 12 8 -0.000002430 -0.000002516 -0.000001577 13 1 0.000001349 0.000001198 0.000001140 14 8 0.000004447 -0.000002747 0.000003360 15 1 -0.000000157 -0.000001537 -0.000001524 16 6 0.000001878 0.000000862 -0.000013846 17 8 -0.000003906 -0.000007701 0.000004837 18 8 -0.000003881 0.000004651 0.000008204 19 6 0.000001498 0.000001740 0.000000180 20 1 -0.000000665 -0.000001129 -0.000001238 21 1 -0.000000569 -0.000000628 -0.000000078 22 1 -0.000001401 -0.000001599 -0.000000089 23 6 -0.000017097 0.000000004 -0.000011630 24 6 -0.000005627 -0.000001125 -0.000008075 25 6 0.000010382 0.000004580 -0.000007419 26 6 -0.000030537 -0.000021923 0.000029855 27 6 0.000025617 -0.000014378 -0.000024124 28 1 0.000000330 -0.000000879 0.000001342 29 1 0.000003871 0.000000416 0.000000496 30 1 0.000000894 0.000001126 -0.000008150 31 1 -0.000002020 0.000002826 0.000001886 32 1 -0.000000362 0.000003273 0.000001120 33 8 0.000000507 0.000013666 0.000012440 34 8 0.000008911 0.000001668 0.000000181 35 8 0.000002675 -0.000003073 0.000008112 36 1 -0.000006668 -0.000001373 -0.000003807 37 8 0.000005420 0.000017124 -0.000034992 38 1 0.000006761 0.000003814 0.000009303 39 6 0.000008812 -0.000025024 -0.000015412 40 8 0.000006553 0.000005572 0.000008190 41 8 -0.000000106 0.000011251 0.000012188 42 6 -0.000009994 0.000005711 -0.000009549 43 1 0.000007498 -0.000005653 0.000003895 44 1 -0.000000243 0.000000211 0.000004748 45 1 -0.000004464 0.000002141 0.000001898 46 6 -0.000001257 0.000002872 -0.000023061 47 6 0.000007427 -0.000004932 -0.000011140 48 6 0.000002224 0.000002800 0.000011048 49 6 -0.000003013 -0.000001903 -0.000004214 50 6 -0.000001218 -0.000009668 0.000009168 51 1 -0.000001737 -0.000002846 0.000002552 52 1 -0.000002222 0.000000468 0.000001440 53 1 0.000001563 0.000003336 -0.000002422 54 1 0.000001218 0.000003338 -0.000003237 55 1 -0.000000438 0.000003284 0.000002068 56 8 -0.000004543 0.000000432 0.000017115 57 8 -0.000002873 -0.000000519 0.000008068 58 1 0.000000829 -0.000001833 0.000000915 59 8 0.000002569 0.000002092 -0.000005287 60 1 0.000000654 -0.000001489 0.000000088 61 8 0.000001101 0.000009723 0.000001301 62 1 0.000001493 -0.000000151 0.000003986 63 6 0.000006038 0.000001152 -0.000001369 64 8 -0.000004809 0.000003662 0.000004856 65 8 -0.000009987 -0.000003270 0.000005892 66 6 0.000005425 -0.000002545 -0.000007504 67 1 -0.000000700 0.000000800 -0.000002393 68 1 -0.000002632 -0.000002357 0.000004104 69 1 0.000001766 0.000004331 0.000002754 70 19 0.000003095 -0.000003174 -0.000004902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034992 RMS 0.000007935 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Thu Oct 23 05:37:38 2014, MaxMem= 1048576000 cpu: 3.4 (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 0.000035990 RMS 0.000005058 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 --- 0.00067 0.00125 0.00138 0.00261 0.00287 Eigenvalues --- 0.00336 0.00341 0.00344 0.00417 0.00453 Eigenvalues --- 0.00543 0.00581 0.00589 0.00603 0.00724 Eigenvalues --- 0.00808 0.00845 0.00877 0.00957 0.01135 Eigenvalues --- 0.01151 0.01233 0.01259 0.01371 0.01440 Eigenvalues --- 0.01476 0.01555 0.01703 0.01856 0.02061 Eigenvalues --- 0.02415 0.02659 0.02723 0.02872 0.03228 Eigenvalues --- 0.03333 0.03788 0.04031 0.04120 0.04359 Eigenvalues --- 0.04485 0.04590 0.04681 0.04866 0.05001 Eigenvalues --- 0.05173 0.05176 0.05337 0.05391 0.05450 Eigenvalues --- 0.05512 0.05573 0.05633 0.05843 0.06015 Eigenvalues --- 0.06062 0.06134 0.06332 0.06394 0.06449 Eigenvalues --- 0.06469 0.06655 0.06712 0.06799 0.06810 Eigenvalues --- 0.07029 0.07164 0.07282 0.07396 0.07565 Eigenvalues --- 0.07950 0.08039 0.08446 0.08739 0.08811 Eigenvalues --- 0.08848 0.08880 0.08902 0.09008 0.09081 Eigenvalues --- 0.09242 0.09483 0.09806 0.10038 0.10183 Eigenvalues --- 0.10526 0.10991 0.11325 0.11733 0.12375 Eigenvalues --- 0.13036 0.13078 0.13294 0.13807 0.14145 Eigenvalues --- 0.14709 0.15190 0.15855 0.16003 0.16450 Eigenvalues --- 0.16662 0.16821 0.17082 0.17396 0.17653 Eigenvalues --- 0.17774 0.18049 0.18123 0.18266 0.18693 Eigenvalues --- 0.18734 0.18787 0.18939 0.19292 0.19520 Eigenvalues --- 0.19812 0.19847 0.20073 0.20291 0.20857 Eigenvalues --- 0.21188 0.21503 0.21749 0.22105 0.22327 Eigenvalues --- 0.22484 0.23143 0.23404 0.24094 0.24289 Eigenvalues --- 0.24501 0.24739 0.25235 0.25346 0.25390 Eigenvalues --- 0.26526 0.26768 0.27267 0.28059 0.28265 Eigenvalues --- 0.28737 0.29153 0.30195 0.30525 0.30808 Eigenvalues --- 0.30897 0.31088 0.31529 0.32019 0.32282 Eigenvalues --- 0.32623 0.32783 0.33045 0.33282 0.33524 Eigenvalues --- 0.33750 0.33790 0.33907 0.34230 0.34413 Eigenvalues --- 0.34516 0.34617 0.34668 0.34759 0.34976 Eigenvalues --- 0.35066 0.35202 0.35266 0.35329 0.35598 Eigenvalues --- 0.35929 0.36107 0.36381 0.36400 0.36505 Eigenvalues --- 0.36635 0.36920 0.37766 0.37821 0.37928 Eigenvalues --- 0.38287 0.38927 0.38987 0.39598 0.40056 Eigenvalues --- 0.40648 0.40793 0.42734 0.46566 0.49270 Eigenvalues --- 0.49352 0.49740 0.49861 0.50570 0.50647 Eigenvalues --- 0.52270 0.52537 0.56150 0.78059 0.84581 Eigenvalues --- 0.88071 0.89886 1.54849 1.76182 Angle between quadratic step and forces= 75.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045615 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 2.74D-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 2.53391 0.00000 0.00000 0.00000 0.00000 2.53390 R2 2.59766 0.00000 0.00000 0.00001 0.00001 2.59767 R3 2.85309 0.00000 0.00000 -0.00003 -0.00003 2.85307 R4 2.89417 0.00000 0.00000 0.00000 0.00000 2.89416 R5 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R6 2.69869 -0.00001 0.00000 -0.00005 -0.00005 2.69864 R7 2.68593 0.00002 0.00000 0.00011 0.00011 2.68604 R8 2.89512 0.00000 0.00000 -0.00001 -0.00001 2.89511 R9 2.08834 0.00000 0.00000 0.00001 0.00001 2.08835 R10 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R11 2.84366 0.00000 0.00000 0.00001 0.00001 2.84367 R12 2.07161 0.00001 0.00000 0.00001 0.00001 2.07162 R13 2.68996 -0.00001 0.00000 -0.00003 -0.00003 2.68994 R14 2.05266 0.00000 0.00000 0.00000 0.00000 2.05266 R15 2.71920 0.00003 0.00000 0.00012 0.00012 2.71932 R16 1.83849 0.00000 0.00000 0.00000 0.00000 1.83849 R17 1.83719 0.00000 0.00000 0.00000 0.00000 1.83719 R18 2.50497 0.00001 0.00000 0.00003 0.00003 2.50500 R19 2.30778 0.00000 0.00000 0.00000 0.00000 2.30778 R20 2.73345 0.00000 0.00000 -0.00002 -0.00002 2.73343 R21 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R22 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R23 2.05812 0.00000 0.00000 0.00001 0.00001 2.05812 R24 2.90403 0.00000 0.00000 -0.00003 -0.00003 2.90400 R25 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 R26 2.70595 0.00001 0.00000 0.00005 0.00005 2.70600 R27 2.88352 -0.00001 0.00000 -0.00005 -0.00005 2.88348 R28 2.89811 0.00000 0.00000 0.00001 0.00001 2.89812 R29 2.07481 0.00000 0.00000 0.00000 0.00000 2.07482 R30 2.71890 0.00000 0.00000 -0.00002 -0.00002 2.71888 R31 2.64672 0.00001 0.00000 0.00002 0.00002 2.64674 R32 2.93653 0.00001 0.00000 0.00007 0.00007 2.93660 R33 2.07422 0.00000 0.00000 0.00002 0.00002 2.07424 R34 2.67682 -0.00001 0.00000 -0.00004 -0.00004 2.67678 R35 2.93680 -0.00001 0.00000 -0.00003 -0.00003 2.93677 R36 2.07514 0.00001 0.00000 0.00004 0.00004 2.07518 R37 2.68278 -0.00003 0.00000 -0.00017 -0.00017 2.68261 R38 2.06289 0.00000 0.00000 0.00000 0.00000 2.06288 R39 2.70282 0.00000 0.00000 -0.00004 -0.00004 2.70278 R40 1.85126 -0.00001 0.00000 -0.00001 -0.00001 1.85125 R41 1.83297 0.00000 0.00000 0.00000 0.00000 1.83297 R42 2.55922 0.00001 0.00000 0.00005 0.00005 2.55927 R43 2.28074 -0.00001 0.00000 -0.00001 -0.00001 2.28073 R44 7.06881 0.00000 0.00000 -0.00016 -0.00016 7.06865 R45 2.74321 0.00000 0.00000 0.00003 0.00003 2.74324 R46 5.40889 0.00000 0.00000 -0.00017 -0.00017 5.40871 R47 2.06171 0.00000 0.00000 0.00000 0.00000 2.06170 R48 2.06400 0.00000 0.00000 -0.00001 -0.00001 2.06399 R49 2.05993 0.00000 0.00000 0.00001 0.00001 2.05993 R50 7.25923 0.00000 0.00000 -0.00002 -0.00002 7.25922 R51 2.93923 -0.00001 0.00000 -0.00001 -0.00001 2.93922 R52 2.07059 0.00000 0.00000 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-0.00000433,-0.00000275,-0.00000309,0.00000317,0.00000490\\\@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 10 hours 36 minutes 29.0 seconds. File lengths (MBytes): RWF= 3498 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 23 05:37:38 2014.