Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.2957235.cx1/Gau-2651.inp -scrdir=/tmp/pbs.2957235.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 2652. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. 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 Development Version, Revision H.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, 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, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 25-Sep-2009 ****************************************** %chk=/work/csy07/small/2_optfreq %mem=1200MB %nprocshared=1 Will use up to 1 processors via shared memory. ------------------------------------------------------------------ #p oniom(b3lyp/6-31g(d):amber) opt freq geom=connectivity pop=full ------------------------------------------------------------------ 1/14=-1,18=1000020,19=15,38=1,52=2,56=2,57=2,64=3,115=4/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 1/14=-1,18=1000020,19=15,38=1,52=2,53=3172,64=3,115=4/20; 3/5=30,11=9,16=1,25=1,30=1,41=10300000,43=2,71=1/1; 4/20=11,22=1,24=3,112=4/2; 7/7=1,33=-1,44=-1,88=4/16; 1/14=-1,18=1000020,19=15,52=2,53=2032,115=4/20; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/112=4/1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7/7=1,33=-1,88=4/1,2,3,16; 1/14=-1,18=1000020,19=15,52=2,53=1022,64=3,115=4/20; 3/5=30,11=9,16=1,25=1,30=1,41=10300000,43=2,71=1/1; 4/20=11,22=1,24=3,112=4/2; 7/7=1,33=-1,44=-1,88=4/16; 1/14=-1,18=1000020,19=15,52=2,53=3015,64=3,115=4/20; 7/9=1,44=-1,88=4/16; 1/14=-1,18=1000020,19=15,52=2,64=3,115=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 1/14=-1,18=1000020,19=15,52=2,53=3173,64=3,115=4/20; 3/5=30,11=9,16=1,25=1,30=1,41=10300000,43=2,71=1/1; 4/16=2,20=11,22=1,24=3,112=4/2; 7/7=1,33=-1,44=-1,88=4/16; 1/14=-1,18=1000020,19=15,52=2,53=2033,115=4/20; 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=3,112=4/1; 5/5=2,38=5/2; 7/7=1,33=-1,88=4/1,2,3,16; 1/14=-1,18=1000020,19=15,52=2,53=1023,64=3,115=4/20; 3/5=30,11=9,16=1,25=1,30=1,41=10300000,43=2,71=1/1; 4/16=2,20=11,22=1,24=3,112=4/2; 7/7=1,33=-1,44=-1,88=4/16; 1/14=-1,18=1000020,19=15,52=2,53=3015,64=3,115=4/20; 7/9=1,44=-1,88=4/16; 1/14=-1,18=1000020,19=15,52=2,64=3,115=4/3(-16); 2/9=110/2; 99//99; Leave Link 1 at Fri Sep 25 14:44:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ----------------------------- charges assigned, ready to go ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 1 for high level calculation on model system. Charge = 0 Multiplicity = 1 for low level calculation on model system. C-CT-0.126787 0 -0.03509 1.01089 1.33042 L H-HA 38 0. 0. H-HC-0.000000 0 0.36599 0.23539 0.71184 L H-HC-0.000000 0 -0.93573 0.66048 1.78973 L C-CT-0.000000 0 -0.32313 2.28569 0.48418 L H-HC-0.000000 0 -0.70253 3.04786 1.1323 L H-HC-0.000000 0 -1.04859 2.06031 -0.26935 L C-CT-0.000000 0 0.9839 2.79853 -0.20354 L H-HC-0.000000 0 1.33201 2.0518 -0.88628 L H-HC-0.000000 0 0.77291 3.70246 -0.73578 L C-CT-0.000000 0 2.09308 3.06007 0.85071 L H-HC-0.000000 0 2.2789 2.14116 1.36644 L H-HC-0.000000 0 1.77479 3.80638 1.54828 L C-CT-0.000000 0 3.41538 3.52457 0.15893 L H-HC-0.000000 0 3.29573 4.49196 -0.28237 L H-HC-0.000000 0 3.67095 2.8176 -0.6025 L C-CT-0.000000 0 4.54343 3.52888 1.22066 L H-HC-0.000000 0 5.49549 3.72718 0.77439 L H-HC-0.000000 0 4.36792 4.26017 1.98178 L C-CT-0.000000 0 4.45628 2.12745 1.79602 L H-HC-0.000000 0 3.4794 2.04699 2.22513 L H-HC-0.000000 0 4.57403 1.43414 0.98957 L C-CT-0.000000 0 5.46363 1.71415 2.88783 L H-HC-0.000000 0 5.10857 0.75807 3.2115 L H-HC-0.000000 0 6.45688 1.63119 2.49862 L C-CT-0.000000 0 5.52616 2.64649 4.12404 L H-HC-0.000000 0 5.83626 2.01648 4.9314 L H-HC-0.000000 0 6.2217 3.44978 3.99814 L C-CT-0.127882 0 4.17624 3.32193 4.39464 L H-HA 31 0. 0. H-HC-0.000000 0 4.11433 3.56805 5.4341 L H-HC-0.000000 0 4.12313 4.21258 3.80404 L C-CA--0.129586 0 3.00369 2.48855 3.91428 H C-CA--0.136618 0 2.97279 1.09636 3.76187 H C-CA--0.123313 0 1.918 3.27291 3.54677 H C-CA--0.140827 0 1.93822 0.54866 2.96464 H H-HA-0.134907 0 3.71761 0.47206 4.20951 H C-CA--0.116618 0 0.91001 2.74244 2.78828 H H-HA-0.127168 0 1.88039 4.30175 3.83826 H C-CA--0.130179 0 0.97517 1.41885 2.3995 H H-HA-0.132854 0 1.8938 -0.50446 2.78061 H H-HA-0.127543 0 0.08602 3.35357 2.48421 H NAtoms= 40 NQM= 12 NQMF= 0 NMic= 0 NMicF= 0 NTot= 12. 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 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 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 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 12 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 0 1 1 0 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 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 12 1 12 1 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 0 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Generating MM parameters. Include all MM classes MM sanity checks: All charges sum to: 0.00000000 Charges of atoms sum to: 0.00000000 Layer 1 (S) has 10 atoms and charge -0.25466900 sum= -0.25466900 Layer 2 (R) adds 30 atoms and charge 0.25466900 sum= 0.00000000 MMInit generated parameter data with length LenPar= 8426. Leave Link 101 at Fri Sep 25 14:44:13 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,38) 1.5264 estimate D2E/DX2 ! ! R2 R(28,31) 1.5166 estimate D2E/DX2 ! ! R3 R(31,32) 1.4008 estimate D2E/DX2 ! ! R4 R(31,33) 1.3889 estimate D2E/DX2 ! ! R5 R(32,34) 1.4163 estimate D2E/DX2 ! ! R6 R(32,35) 1.07 estimate D2E/DX2 ! ! R7 R(33,36) 1.3685 estimate D2E/DX2 ! ! R8 R(33,37) 1.07 estimate D2E/DX2 ! ! R9 R(33,40) 2.1194 estimate D2E/DX2 ! ! R10 R(34,38) 1.4157 estimate D2E/DX2 ! ! R11 R(34,39) 1.07 estimate D2E/DX2 ! ! R12 R(36,38) 1.381 estimate D2E/DX2 ! ! R13 R(36,40) 1.07 estimate D2E/DX2 ! ! A1 A(28,31,32) 126.6991 estimate D2E/DX2 ! ! A2 A(28,31,33) 112.2001 estimate D2E/DX2 ! ! A3 A(32,31,33) 121.0122 estimate D2E/DX2 ! ! A4 A(31,32,34) 117.4958 estimate D2E/DX2 ! ! A5 A(31,32,35) 121.2643 estimate D2E/DX2 ! ! A6 A(34,32,35) 121.2207 estimate D2E/DX2 ! ! A7 A(31,33,36) 120.2339 estimate D2E/DX2 ! ! A8 A(31,33,37) 119.895 estimate D2E/DX2 ! ! A9 A(36,33,37) 119.8557 estimate D2E/DX2 ! ! A10 A(32,34,38) 118.9424 estimate D2E/DX2 ! ! A11 A(32,34,39) 120.5146 estimate D2E/DX2 ! ! A12 A(38,34,39) 120.5368 estimate D2E/DX2 ! ! A13 A(33,36,38) 119.5234 estimate D2E/DX2 ! ! A14 A(33,36,40) 120.2214 estimate D2E/DX2 ! ! A15 A(38,36,40) 120.2464 estimate D2E/DX2 ! ! A16 A(1,38,34) 124.4405 estimate D2E/DX2 ! ! A17 A(1,38,36) 114.9665 estimate D2E/DX2 ! ! A18 A(34,38,36) 120.5862 estimate D2E/DX2 ! ! D1 D(28,31,32,34) -162.8606 estimate D2E/DX2 ! ! D2 D(28,31,32,35) 15.5637 estimate D2E/DX2 ! ! D3 D(33,31,32,34) 13.4397 estimate D2E/DX2 ! ! D4 D(33,31,32,35) -168.136 estimate D2E/DX2 ! ! D5 D(28,31,33,36) 163.6969 estimate D2E/DX2 ! ! D6 D(28,31,33,37) -14.8709 estimate D2E/DX2 ! ! D7 D(32,31,33,36) -13.0998 estimate D2E/DX2 ! ! D8 D(32,31,33,37) 168.3324 estimate D2E/DX2 ! ! D9 D(31,32,34,38) -1.795 estimate D2E/DX2 ! ! D10 D(31,32,34,39) 177.3064 estimate D2E/DX2 ! ! D11 D(35,32,34,38) 179.7799 estimate D2E/DX2 ! ! D12 D(35,32,34,39) -1.1186 estimate D2E/DX2 ! ! D13 D(31,33,36,38) 0.4902 estimate D2E/DX2 ! ! D14 D(31,33,36,40) -178.4321 estimate D2E/DX2 ! ! D15 D(37,33,36,38) 179.0586 estimate D2E/DX2 ! ! D16 D(37,33,36,40) 0.1363 estimate D2E/DX2 ! ! D17 D(32,34,38,1) 168.5596 estimate D2E/DX2 ! ! D18 D(32,34,38,36) -10.4433 estimate D2E/DX2 ! ! D19 D(39,34,38,1) -10.5417 estimate D2E/DX2 ! ! D20 D(39,34,38,36) 170.4554 estimate D2E/DX2 ! ! D21 D(33,36,38,1) -167.8914 estimate D2E/DX2 ! ! D22 D(33,36,38,34) 11.2015 estimate D2E/DX2 ! ! D23 D(40,36,38,1) 11.0306 estimate D2E/DX2 ! ! D24 D(40,36,38,34) -169.8764 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 65 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Sep 25 14:44:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 -0.035089 1.010887 1.330420 2 1 20001034 0.365994 0.235394 0.711838 3 1 20001034 -0.935727 0.660481 1.789731 4 6 20001001 -0.323129 2.285691 0.484179 5 1 20001034 -0.702530 3.047859 1.132295 6 1 20001034 -1.048587 2.060305 -0.269354 7 6 20001001 0.983896 2.798525 -0.203538 8 1 20001034 1.332005 2.051805 -0.886275 9 1 20001034 0.772907 3.702462 -0.735781 10 6 20001001 2.093084 3.060075 0.850709 11 1 20001034 2.278899 2.141164 1.366436 12 1 20001034 1.774786 3.806383 1.548284 13 6 20001001 3.415381 3.524574 0.158930 14 1 20001034 3.295725 4.491963 -0.282365 15 1 20001034 3.670954 2.817601 -0.602497 16 6 20001001 4.543434 3.528876 1.220662 17 1 20001034 5.495493 3.727181 0.774388 18 1 20001034 4.367924 4.260174 1.981779 19 6 20001001 4.456281 2.127451 1.796023 20 1 20001034 3.479403 2.046995 2.225133 21 1 20001034 4.574031 1.434144 0.989574 22 6 20001001 5.463634 1.714145 2.887830 23 1 20001034 5.108574 0.758074 3.211499 24 1 20001034 6.456876 1.631187 2.498615 25 6 20001001 5.526159 2.646486 4.124035 26 1 20001034 5.836259 2.016484 4.931399 27 1 20001034 6.221698 3.449776 3.998138 28 6 20001001 4.176245 3.321927 4.394635 29 1 20001034 4.114326 3.568051 5.434101 30 1 20001034 4.123134 4.212585 3.804036 31 6 20001003 3.003688 2.488547 3.914278 32 6 20001003 2.972790 1.096362 3.761867 33 6 20001003 1.918003 3.272905 3.546773 34 6 20001003 1.938222 0.548655 2.964640 35 1 20001033 3.717611 0.472056 4.209510 36 6 20001003 0.910010 2.742444 2.788282 37 1 20001033 1.880394 4.301750 3.838260 38 6 20001003 0.975169 1.418853 2.399498 39 1 20001033 1.893799 -0.504464 2.780608 40 1 20001033 0.086018 3.353573 2.484210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.742708 0.000000 4 C 1.556989 2.174957 2.172798 0.000000 5 H 2.152669 3.037842 2.487203 1.070000 0.000000 6 H 2.165117 2.508800 2.492404 1.070000 1.749182 7 C 2.566517 2.790942 3.497042 1.563415 2.165791 8 H 2.804673 2.605090 3.773513 2.161554 3.034152 9 H 3.488068 3.779119 4.307121 2.167219 2.468831 10 C 2.993061 3.313751 3.976620 2.563611 2.809786 11 H 2.575532 2.778428 3.564466 2.751330 3.125034 12 H 3.337351 3.928906 4.159552 2.801084 2.624024 13 C 4.426822 4.519201 5.458450 3.951845 4.258155 14 H 5.080678 5.262142 6.072810 4.307126 4.480261 15 H 4.553585 4.395228 5.621159 4.173307 4.710614 16 C 5.226393 5.343868 6.210695 5.076549 5.268712 17 H 6.186660 6.205502 7.196955 6.001540 6.245404 18 H 5.510777 5.816102 6.412752 5.305409 5.282124 19 C 4.651441 4.635276 5.588004 4.958703 5.282141 20 H 3.771695 3.907080 4.648158 4.188931 4.436732 21 H 4.641046 4.384258 5.621053 4.996272 5.519650 22 C 5.758129 5.736513 6.577830 6.292124 6.548456 23 H 5.482667 5.386424 6.210034 6.267000 6.582943 24 H 6.625335 6.499204 7.489684 7.103154 7.425017 25 C 6.434823 6.639560 7.151864 6.898760 6.921573 26 H 6.960675 7.134478 7.587399 7.601862 7.632345 27 H 7.225807 7.444548 7.992869 7.519160 7.504634 28 C 5.697864 6.132511 6.324640 6.050605 5.875408 29 H 6.371572 6.888858 6.873022 6.770316 6.479061 30 H 5.801764 6.284571 6.501303 5.873979 5.637537 31 C 4.253700 4.721202 4.834720 4.782723 4.667795 32 C 3.868666 4.103575 4.399525 4.798002 4.922496 33 C 3.720687 4.435320 4.249204 3.921319 3.570370 34 C 2.603515 2.764986 3.106847 3.779377 4.071496 35 H 4.760489 4.850057 5.248275 5.787482 5.970064 36 C 2.452930 3.300435 2.956082 2.652950 2.331492 37 H 4.559399 5.348193 5.038437 4.491087 3.945375 38 C 1.526429 2.149387 2.144404 2.470917 2.659725 39 H 2.849551 2.676077 3.216388 4.239495 4.698602 40 H 2.614207 3.597600 2.962939 2.303887 1.594661 6 7 8 9 10 6 H 0.000000 7 C 2.163397 0.000000 8 H 2.459244 1.070000 0.000000 9 H 2.496412 1.070000 1.749259 0.000000 10 C 3.481979 1.552464 2.147781 2.161592 0.000000 11 H 3.708707 2.138685 2.445261 3.020758 1.070000 12 H 3.784710 2.170291 3.033427 2.496300 1.070000 13 C 4.717470 2.563328 2.757165 2.795500 1.562942 14 H 4.978572 2.866793 3.189871 2.682072 2.186437 15 H 4.791508 2.716581 2.477429 3.033055 2.158767 16 C 5.970557 3.902828 4.115118 4.251432 2.522073 17 H 6.833217 4.708848 4.785323 4.958230 3.468031 18 H 6.264632 4.285286 4.724345 4.540960 2.809707 19 C 5.879954 4.062763 4.118440 4.738980 2.710739 20 H 5.169655 3.562414 3.780503 4.339666 2.199376 21 H 5.795758 4.021706 3.796189 4.750859 2.969517 22 C 7.245458 5.549819 5.606090 6.251950 4.161970 23 H 7.191855 5.730522 5.720836 6.561132 4.468301 24 H 8.011103 6.214324 6.156192 6.859956 4.878524 25 C 7.929235 6.275600 6.561081 6.879411 4.761483 26 H 8.628491 7.108065 7.357641 7.784406 5.634933 27 H 8.543955 6.746316 7.051306 7.222407 5.206115 28 C 7.116414 5.622120 6.131144 6.168362 4.119167 29 H 7.839539 6.494208 7.070181 7.017877 5.034972 30 H 6.926147 5.283468 5.870127 5.665173 3.764508 31 C 5.840128 4.596961 5.102017 5.298398 3.246737 32 C 5.775067 4.751578 5.020983 5.644473 3.620068 33 C 4.983360 3.893896 4.635342 4.453766 2.710113 34 C 4.654549 4.001250 4.178098 4.999757 3.286323 35 H 6.730483 5.688642 5.844121 6.600205 4.540757 36 C 3.694666 2.993258 3.762636 3.655058 2.292323 37 H 5.520462 4.404489 5.261579 4.744210 3.242292 38 C 3.410252 2.946077 3.365154 3.884038 2.518351 39 H 4.953579 4.543433 4.505125 5.596393 4.058345 40 H 3.246842 2.887603 3.821944 3.310873 2.604377 11 12 13 14 15 11 H 0.000000 12 H 1.749329 0.000000 13 C 2.159510 2.168242 0.000000 14 H 3.046102 2.476803 1.070000 0.000000 15 H 2.504412 3.032986 1.070000 1.745500 0.000000 16 C 2.659909 2.801742 1.549128 2.177936 2.142672 17 H 3.634893 3.801164 2.178693 2.557459 2.460100 18 H 3.038565 2.667997 2.184313 2.515887 3.040603 19 C 2.219398 3.173421 2.390711 3.355220 2.616475 20 H 1.478999 2.541513 2.540971 3.507015 2.937008 21 H 2.430953 3.711529 2.530284 3.549951 2.294383 22 C 3.555211 4.447409 3.862627 4.739856 4.075991 23 H 3.650241 4.813794 4.454055 5.425443 4.566724 24 H 4.358600 5.249436 4.278987 5.090262 4.334263 25 C 4.290035 4.696025 4.576951 5.272284 5.080470 26 H 5.037789 5.580750 5.559806 6.306001 5.996194 27 H 4.917721 5.089595 4.756104 5.288684 5.298281 28 C 3.763524 3.755452 4.308268 4.900880 5.047870 29 H 4.685157 4.542007 5.321451 5.848222 6.099202 30 H 3.692409 3.281487 3.776383 4.178676 4.644134 31 C 2.671609 2.974024 3.917331 4.659482 4.577639 32 C 2.703920 3.698564 4.367294 5.290577 4.743181 33 C 2.482932 2.073419 3.712541 4.248119 4.527315 34 C 2.281754 3.556061 4.348575 5.285408 4.568910 35 H 3.597066 4.687689 5.080985 6.042730 5.353426 36 C 2.063260 1.848621 3.715118 4.263957 4.373310 37 H 3.307091 2.345321 4.061731 4.361066 5.012896 38 C 1.813467 2.657866 3.925410 4.692694 4.270331 39 H 3.024489 4.485107 5.041979 6.025901 5.063575 40 H 2.743735 1.983162 4.064582 4.387720 4.760965 16 17 18 19 20 16 C 0.000000 17 H 1.070001 0.000000 18 H 1.070000 1.735882 0.000000 19 C 1.517441 2.163986 2.142620 0.000000 20 H 2.082569 2.998717 2.397259 1.070000 0.000000 21 H 2.107662 2.480608 3.002232 1.070000 1.760796 22 C 2.630488 2.918898 2.916123 1.541955 2.118284 23 H 3.458346 3.860675 3.784901 2.074669 2.299659 24 H 2.982557 2.879307 3.397413 2.177681 3.018780 25 C 3.189661 3.519798 2.921431 2.614130 2.855596 26 H 4.210498 4.508142 3.986278 3.427424 3.588813 27 H 3.246105 3.316156 2.856383 3.116817 3.554085 28 C 3.201837 3.874382 2.595943 2.873670 2.611088 29 H 4.235415 4.862702 3.530138 3.927833 3.607522 30 H 2.705168 3.361213 1.839241 2.913913 2.756285 31 C 3.272410 4.195499 2.955394 2.593727 1.809553 32 C 3.852502 4.712777 3.889064 2.669912 1.876676 33 C 3.516988 4.548727 3.070182 3.289384 2.384860 34 C 4.325541 5.249229 4.543659 3.193569 2.273133 35 H 4.354233 5.055370 4.442469 3.018424 2.544588 36 C 4.034560 5.104129 3.861492 3.733475 2.720766 37 H 3.813258 4.773508 3.104200 3.941256 3.200458 38 C 4.309799 5.329417 4.445040 3.603392 2.587693 39 H 5.071669 5.907955 5.427817 3.802985 3.054936 40 H 4.636361 5.685551 4.405574 4.590880 3.645453 21 22 23 24 25 21 H 0.000000 22 C 2.114987 0.000000 23 H 2.383224 1.070000 0.000000 24 H 2.420978 1.070000 1.757398 0.000000 25 C 3.493017 1.549636 2.138504 2.130506 0.000000 26 H 4.179752 2.099150 2.251927 2.540090 1.070001 27 H 3.978572 2.195418 3.017135 2.368785 1.070000 28 C 3.913617 2.552018 2.973616 3.413909 1.533529 29 H 4.951637 3.426528 3.718126 4.225643 2.135141 30 H 3.980482 2.979694 3.640857 3.716731 2.126863 31 C 3.483050 2.775721 2.814068 3.829318 2.536100 32 C 3.219267 2.711070 2.231349 3.744422 3.008944 33 C 4.120048 3.928796 4.076337 4.939154 3.707347 34 C 3.410640 3.713865 3.186837 4.669827 4.314903 35 H 3.468005 2.517582 1.735687 3.431373 2.829540 36 C 4.286263 4.669347 4.663129 5.664497 4.806483 37 H 4.857351 4.520910 4.834420 5.465413 4.014121 38 C 3.865220 4.524598 4.263920 5.486713 5.019225 39 H 3.761602 4.204455 3.480581 5.046008 4.992727 40 H 5.104939 5.636434 5.700143 6.599595 5.725743 26 27 28 29 30 26 H 0.000000 27 H 1.753244 0.000000 28 C 2.178978 2.087447 0.000000 29 H 2.371734 2.552841 1.070000 0.000000 30 H 3.004764 2.241322 1.070000 1.752887 0.000000 31 C 3.046447 3.359551 1.516626 2.169956 2.058548 32 C 3.227055 4.018679 2.608034 3.195108 3.322035 33 C 4.341487 4.330913 2.412660 2.910834 2.410765 34 C 4.606230 5.275679 3.839879 4.466589 4.347736 35 H 2.719384 3.896402 2.892470 3.352938 3.784232 36 C 5.421061 5.493460 3.685710 4.236700 3.676579 37 H 4.697474 4.427001 2.557448 2.841738 2.244773 38 C 5.513427 5.848621 4.224825 4.866433 4.437043 39 H 5.150153 5.987412 4.738767 5.343888 5.316756 40 H 6.390760 6.320427 4.514497 4.997512 4.333376 31 32 33 34 35 31 C 0.000000 32 C 1.400844 0.000000 33 C 1.388881 2.428205 0.000000 34 C 2.408363 1.416293 2.785826 0.000000 35 H 2.159417 1.070000 3.394490 2.172969 0.000000 36 C 2.390778 2.812919 1.368484 2.429204 3.880357 37 H 2.134309 3.387282 1.070001 3.853865 4.263772 38 C 2.748398 2.439373 2.375434 1.415663 3.419584 39 H 3.387503 2.165580 3.854363 1.070000 2.514288 40 H 3.362464 3.880833 2.119367 3.395444 4.946541 36 37 38 39 40 36 C 0.000000 37 H 2.115546 0.000000 38 C 1.381047 3.346724 0.000000 39 H 3.392685 4.921230 2.165242 0.000000 40 H 1.070001 2.439729 2.130940 4.270875 0.000000 Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 -2.881138 -1.063126 -0.724132 2 1 20001034 -2.908802 -0.775855 -1.754477 3 1 20001034 -3.454360 -1.957420 -0.595469 4 6 20001001 -3.451212 0.075271 0.172129 5 1 20001034 -3.391126 -0.232384 1.195182 6 1 20001034 -4.472347 0.260401 -0.088471 7 6 20001001 -2.629613 1.391656 -0.018590 8 1 20001034 -2.732779 1.720704 -1.031499 9 1 20001034 -3.005610 2.143040 0.643942 10 6 20001001 -1.124175 1.146390 0.270622 11 1 20001034 -0.779353 0.390555 -0.403701 12 1 20001034 -0.987923 0.817834 1.279773 13 6 20001001 -0.295360 2.449684 0.031296 14 1 20001034 -0.541939 3.197203 0.756082 15 1 20001034 -0.514507 2.820691 -0.948105 16 6 20001001 1.209343 2.086244 0.091111 17 1 20001034 1.821127 2.920534 -0.181987 18 1 20001034 1.499238 1.759850 1.068008 19 6 20001001 1.310149 0.945934 -0.904960 20 1 20001034 0.677877 0.169855 -0.527026 21 1 20001034 0.950822 1.301710 -1.847938 22 6 20001001 2.692349 0.314233 -1.165923 23 1 20001034 2.472012 -0.531733 -1.782928 24 1 20001034 3.345565 0.989558 -1.677923 25 6 20001001 3.441915 -0.191816 0.092424 26 1 20001034 4.063449 -0.989674 -0.256888 27 1 20001034 4.042405 0.568502 0.546548 28 6 20001001 2.469784 -0.644819 1.188536 29 1 20001034 2.958111 -1.368634 1.807025 30 1 20001034 2.199372 0.211120 1.770898 31 6 20001003 1.151770 -1.141605 0.626221 32 6 20001003 0.936426 -1.685060 -0.646825 33 6 20001003 0.095625 -0.935608 1.504350 34 6 20001003 -0.398802 -1.743687 -1.115454 35 1 20001033 1.752183 -2.019587 -1.253071 36 6 20001003 -1.195884 -1.005529 1.057290 37 1 20001033 0.292503 -0.698830 2.529083 38 6 20001003 -1.441641 -1.292434 -0.271086 39 1 20001033 -0.614333 -2.109688 -2.097539 40 1 20001033 -2.008806 -0.822118 1.728423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9327737 0.4756191 0.3933840 Leave Link 202 at Fri Sep 25 14:44:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: Cut between C /H 1 and C 38 factor= 0.723886 0.723886 ONIOM: Cut between C /H 28 and C 31 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri Sep 25 14:44:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 40 primitive gaussians, 40 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 259.1549917526 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:44:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 1833.147235040 Non-bonded pair -1832.378221672 Harmonic stretch I 0.009128903 Harmonic bend I 0.015801847 Amber torsion 0.012957760 Improper torsion 0.000018949 Energy per function class: Coulomb 0.003107831 Vanderwaals 0.765905537 Stretching 0.009128903 Bending 0.015801847 Torsion 0.012957760 Out-of-plane 0.000018949 Energy= 0.806920827308 NIter= 0. Dipole moment= -0.036622 0.115037 0.085648 Leave Link 402 at Fri Sep 25 14:44:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-3.66222325D-02 1.15036609D-01 8.56483284D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.570152873 RMS 0.121420309 Leave Link 716 at Fri Sep 25 14:44:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri Sep 25 14:44:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7789686947 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 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:44:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 744 NPtTot= 93780 NUsed= 99409 NTot= 99441 NSgBfM= 102 102 102 102 102 NAtAll= 12 12. Leave Link 302 at Fri Sep 25 14:44:14 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Sep 25 14:44:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.288285840855 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri Sep 25 14:44:15 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 99036 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=14874583. IEnd= 149836 IEndB= 149836 NGot= 157286400 MDV= 143364052 LenX= 143364052 LenY= 143353207 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -232.068147301007 DIIS: error= 4.56D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.068147301007 IErMin= 1 ErrMin= 4.56D-02 ErrMax= 4.56D-02 EMaxC= 1.00D-01 BMatC= 1.43D-01 BMatP= 1.43D-01 IDIUse=3 WtCom= 5.44D-01 WtEn= 4.56D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.239 Goal= None Shift= 0.000 GapD= 0.239 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.71D-03 MaxDP=1.29D-01 OVMax= 1.62D-01 Cycle 2 Pass 0 IDiag 1: E= -232.146694274289 Delta-E= -0.078546973282 Rises=F Damp=T DIIS: error= 5.78D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -232.146694274289 IErMin= 2 ErrMin= 5.78D-03 ErrMax= 5.78D-03 EMaxC= 1.00D-01 BMatC= 6.36D-03 BMatP= 1.43D-01 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.78D-02 Coeff-Com: 0.179D-01 0.982D+00 Coeff-En: 0.200D-01 0.980D+00 Coeff: 0.181D-01 0.982D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.89D-03 MaxDP=2.46D-02 DE=-7.85D-02 OVMax= 9.41D-02 Cycle 3 Pass 0 IDiag 1: E= -232.232997752679 Delta-E= -0.086303478390 Rises=F Damp=F DIIS: error= 3.53D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.232997752679 IErMin= 3 ErrMin= 3.53D-03 ErrMax= 3.53D-03 EMaxC= 1.00D-01 BMatC= 1.62D-03 BMatP= 6.36D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.53D-02 Coeff-Com: -0.295D-01 0.296D+00 0.733D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.285D-01 0.286D+00 0.743D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=7.13D-04 MaxDP=9.04D-03 DE=-8.63D-02 OVMax= 2.76D-02 Cycle 4 Pass 0 IDiag 1: E= -232.233581360706 Delta-E= -0.000583608027 Rises=F Damp=F DIIS: error= 3.64D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.233581360706 IErMin= 3 ErrMin= 3.53D-03 ErrMax= 3.64D-03 EMaxC= 1.00D-01 BMatC= 9.34D-04 BMatP= 1.62D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.64D-02 Coeff-Com: -0.190D-01 0.110D+00 0.458D+00 0.450D+00 Coeff-En: 0.000D+00 0.000D+00 0.401D+00 0.599D+00 Coeff: -0.183D-01 0.106D+00 0.456D+00 0.456D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=3.87D-04 MaxDP=5.95D-03 DE=-5.84D-04 OVMax= 1.74D-02 Cycle 5 Pass 0 IDiag 1: E= -232.234626391296 Delta-E= -0.001045030590 Rises=F Damp=F DIIS: error= 8.09D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.234626391296 IErMin= 5 ErrMin= 8.09D-04 ErrMax= 8.09D-04 EMaxC= 1.00D-01 BMatC= 5.27D-05 BMatP= 9.34D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.09D-03 Coeff-Com: -0.471D-02 0.878D-02 0.104D+00 0.229D+00 0.664D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.134D-01 0.987D+00 Coeff: -0.467D-02 0.871D-02 0.103D+00 0.227D+00 0.666D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=7.72D-05 MaxDP=1.11D-03 DE=-1.05D-03 OVMax= 3.26D-03 Cycle 6 Pass 0 IDiag 1: E= -232.234685810704 Delta-E= -0.000059419408 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -232.234685810704 IErMin= 6 ErrMin= 2.22D-05 ErrMax= 2.22D-05 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 5.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.785D-03 0.847D-03 0.172D-01 0.406D-01 0.139D+00 0.803D+00 Coeff: -0.785D-03 0.847D-03 0.172D-01 0.406D-01 0.139D+00 0.803D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=5.20D-06 MaxDP=1.34D-04 DE=-5.94D-05 OVMax= 2.42D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -232.234663821123 Delta-E= 0.000021989581 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.234663821123 IErMin= 1 ErrMin= 2.26D-05 ErrMax= 2.26D-05 EMaxC= 1.00D-01 BMatC= 9.31D-08 BMatP= 9.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=5.20D-06 MaxDP=1.34D-04 DE= 2.20D-05 OVMax= 3.44D-04 Cycle 8 Pass 1 IDiag 1: E= -232.234663737382 Delta-E= 0.000000083741 Rises=F Damp=F DIIS: error= 3.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -232.234663821123 IErMin= 1 ErrMin= 2.26D-05 ErrMax= 3.00D-05 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 9.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.591D+00 0.409D+00 Coeff: 0.591D+00 0.409D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=4.31D-06 MaxDP=1.21D-04 DE= 8.37D-08 OVMax= 2.28D-04 Cycle 9 Pass 1 IDiag 1: E= -232.234663924395 Delta-E= -0.000000187013 Rises=F Damp=F DIIS: error= 6.59D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.234663924395 IErMin= 3 ErrMin= 6.59D-06 ErrMax= 6.59D-06 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 9.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D+00 0.134D+00 0.759D+00 Coeff: 0.108D+00 0.134D+00 0.759D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=1.76D-05 DE=-1.87D-07 OVMax= 4.98D-05 Cycle 10 Pass 1 IDiag 1: E= -232.234663925228 Delta-E= -0.000000000833 Rises=F Damp=F DIIS: error= 6.33D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.234663925228 IErMin= 4 ErrMin= 6.33D-06 ErrMax= 6.33D-06 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 3.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-01 0.267D-01 0.527D+00 0.466D+00 Coeff: -0.193D-01 0.267D-01 0.527D+00 0.466D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=5.10D-07 MaxDP=8.51D-06 DE=-8.33D-10 OVMax= 2.52D-05 Cycle 11 Pass 1 IDiag 1: E= -232.234663928127 Delta-E= -0.000000002899 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.234663928127 IErMin= 5 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 4.15D-12 BMatP= 2.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-02 0.590D-02 0.143D+00 0.136D+00 0.722D+00 Coeff: -0.678D-02 0.590D-02 0.143D+00 0.136D+00 0.722D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=3.78D-07 DE=-2.90D-09 OVMax= 6.71D-07 Cycle 12 Pass 1 IDiag 1: E= -232.234663928131 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.97D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -232.234663928131 IErMin= 6 ErrMin= 5.97D-08 ErrMax= 5.97D-08 EMaxC= 1.00D-01 BMatC= 4.29D-13 BMatP= 4.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-02 0.108D-02 0.350D-01 0.346D-01 0.277D+00 0.654D+00 Coeff: -0.190D-02 0.108D-02 0.350D-01 0.346D-01 0.277D+00 0.654D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=9.02D-09 MaxDP=2.01D-07 DE=-4.04D-12 OVMax= 3.77D-07 SCF Done: E(RB3LYP) = -232.234663928 A.U. after 12 cycles Convg = 0.9017D-08 -V/T = 2.0096 KE= 2.300229605962D+02 PE=-9.449646090315D+02 EE= 2.789280158125D+02 Leave Link 502 at Fri Sep 25 14:44:38 2009, MaxMem= 157286400 cpu: 22.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19112 -10.19058 -10.18758 -10.18649 -10.17931 Alpha occ. eigenvalues -- -10.17864 -0.84803 -0.74324 -0.73742 -0.60000 Alpha occ. eigenvalues -- -0.59674 -0.51988 -0.46198 -0.43726 -0.42312 Alpha occ. eigenvalues -- -0.41235 -0.36782 -0.34389 -0.32867 -0.24676 Alpha occ. eigenvalues -- -0.24052 Alpha virt. eigenvalues -- -0.00049 0.00432 0.09599 0.13705 0.14880 Alpha virt. eigenvalues -- 0.16231 0.17874 0.17955 0.19870 0.29901 Alpha virt. eigenvalues -- 0.30414 0.31706 0.33163 0.47469 0.52822 Alpha virt. eigenvalues -- 0.53915 0.54893 0.55852 0.59213 0.59757 Alpha virt. eigenvalues -- 0.59937 0.60403 0.61332 0.63123 0.64473 Alpha virt. eigenvalues -- 0.66835 0.67185 0.73928 0.83565 0.84006 Alpha virt. eigenvalues -- 0.85275 0.86445 0.87429 0.93597 0.93833 Alpha virt. eigenvalues -- 0.94571 0.96258 1.06156 1.07515 1.08889 Alpha virt. eigenvalues -- 1.13820 1.19930 1.30117 1.33875 1.39479 Alpha virt. eigenvalues -- 1.41298 1.51954 1.53474 1.54084 1.57077 Alpha virt. eigenvalues -- 1.77387 1.79428 1.79684 1.86352 1.95930 Alpha virt. eigenvalues -- 1.98538 2.06064 2.07076 2.14548 2.14826 Alpha virt. eigenvalues -- 2.15630 2.16881 2.32330 2.33399 2.34371 Alpha virt. eigenvalues -- 2.52934 2.56021 2.63205 2.69507 2.72480 Alpha virt. eigenvalues -- 2.72849 2.74103 2.75784 3.01280 3.38814 Alpha virt. eigenvalues -- 4.08571 4.12114 4.12916 4.32638 4.33856 Alpha virt. eigenvalues -- 4.64735 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19112 -10.19058 -10.18758 -10.18649 -10.17931 1 1 H 1S -0.00003 -0.00006 -0.00044 0.00006 -0.00001 2 2S 0.00049 -0.00080 0.00090 0.00056 0.00022 3 2 H 1S -0.00005 0.00003 0.00007 -0.00044 -0.00002 4 2S 0.00005 0.00092 0.00058 0.00099 0.00014 5 3 C 1S 0.02849 0.05522 -0.00214 0.99012 -0.02703 6 2S 0.00119 0.00224 -0.00039 0.04958 -0.00169 7 2PX 0.00005 0.00008 0.00004 -0.00024 0.00022 8 2PY 0.00008 0.00012 0.00000 -0.00005 -0.00002 9 2PZ 0.00019 0.00025 0.00003 -0.00007 -0.00013 10 3S 0.00047 0.00787 0.00418 -0.01886 0.00307 11 3PX 0.00034 -0.00316 -0.00217 0.00416 -0.00124 12 3PY -0.00023 -0.00134 -0.00059 0.00099 0.00015 13 3PZ -0.00072 -0.00284 -0.00095 0.00144 0.00067 14 4XX -0.00034 -0.00073 0.00000 -0.00929 0.00013 15 4YY -0.00037 -0.00075 -0.00008 -0.00941 0.00015 16 4ZZ -0.00042 -0.00088 0.00001 -0.00910 0.00003 17 4XY 0.00000 0.00003 0.00000 0.00003 0.00001 18 4XZ 0.00003 -0.00002 -0.00001 -0.00005 0.00006 19 4YZ -0.00004 -0.00010 0.00004 0.00018 -0.00004 20 4 C 1S 0.50157 0.85452 0.00563 -0.06249 0.00085 21 2S 0.02456 0.04301 0.00043 -0.00371 -0.00007 22 2PX 0.00022 -0.00028 0.00002 0.00000 0.00002 23 2PY 0.00002 0.00006 -0.00002 -0.00014 0.00001 24 2PZ 0.00011 0.00008 0.00001 -0.00035 -0.00004 25 3S -0.00238 -0.01992 -0.00471 0.00898 0.00003 26 3PX -0.00157 0.00479 0.00197 -0.00202 -0.00005 27 3PY 0.00000 -0.00169 -0.00075 0.00151 0.00000 28 3PZ -0.00026 -0.00286 -0.00163 0.00340 0.00009 29 4XX -0.00501 -0.00773 0.00006 0.00034 0.00000 30 4YY -0.00496 -0.00802 0.00000 0.00036 -0.00004 31 4ZZ -0.00489 -0.00782 -0.00001 0.00018 0.00005 32 4XY -0.00004 0.00000 0.00000 -0.00007 0.00001 33 4XZ -0.00009 0.00007 0.00001 -0.00008 0.00000 34 4YZ 0.00005 0.00011 0.00000 -0.00012 0.00004 35 5 C 1S 0.00042 0.00147 0.00130 0.03782 0.66872 36 2S -0.00016 0.00019 0.00013 0.00130 0.03324 37 2PX -0.00001 -0.00003 0.00004 -0.00022 0.00020 38 2PY 0.00003 0.00003 -0.00002 0.00006 0.00000 39 2PZ 0.00005 0.00002 0.00003 0.00024 -0.00001 40 3S 0.00128 -0.00429 -0.00403 0.00785 -0.00657 41 3PX -0.00008 0.00095 0.00040 0.00070 -0.00111 42 3PY -0.00022 0.00055 0.00066 -0.00106 0.00008 43 3PZ -0.00072 0.00246 0.00218 -0.00386 0.00039 44 4XX 0.00001 -0.00001 0.00006 -0.00077 -0.00649 45 4YY -0.00006 0.00004 0.00001 -0.00057 -0.00663 46 4ZZ 0.00000 0.00002 0.00004 -0.00060 -0.00648 47 4XY -0.00001 0.00002 0.00002 -0.00001 -0.00001 48 4XZ -0.00002 -0.00003 0.00005 0.00011 -0.00002 49 4YZ 0.00004 0.00002 -0.00001 -0.00002 0.00005 50 6 C 1S 0.85417 -0.50117 -0.07030 0.00329 0.00076 51 2S 0.04232 -0.02551 -0.00410 0.00026 -0.00004 52 2PX -0.00011 -0.00027 0.00022 -0.00002 0.00001 53 2PY 0.00003 -0.00006 -0.00012 -0.00004 0.00001 54 2PZ 0.00006 -0.00022 -0.00026 -0.00001 -0.00004 55 3S -0.01151 0.01611 0.00944 -0.00410 -0.00058 56 3PX 0.00034 0.00226 -0.00065 -0.00036 -0.00005 57 3PY -0.00073 0.00170 0.00158 -0.00065 -0.00013 58 3PZ -0.00175 0.00482 0.00412 -0.00211 -0.00023 59 4XX -0.00812 0.00426 0.00025 0.00005 0.00003 60 4YY -0.00823 0.00458 0.00044 0.00001 -0.00004 61 4ZZ -0.00806 0.00448 0.00039 0.00002 0.00004 62 4XY -0.00002 0.00003 0.00010 0.00001 -0.00003 63 4XZ -0.00002 -0.00006 0.00012 0.00005 -0.00003 64 4YZ 0.00009 -0.00005 -0.00004 0.00002 0.00002 65 7 H 1S -0.00023 -0.00044 -0.00007 0.00005 0.00000 66 2S 0.00120 0.00047 -0.00052 0.00069 0.00011 67 8 C 1S 0.00128 -0.00128 0.03506 0.00180 0.73243 68 2S -0.00002 -0.00025 0.00112 0.00014 0.03653 69 2PX -0.00002 -0.00002 0.00001 -0.00005 -0.00012 70 2PY 0.00004 -0.00001 0.00008 -0.00003 -0.00002 71 2PZ 0.00006 -0.00003 0.00033 0.00001 -0.00015 72 3S -0.00106 0.00453 0.00830 -0.00383 -0.00857 73 3PX -0.00067 0.00229 0.00211 -0.00163 0.00002 74 3PY 0.00006 -0.00043 -0.00105 0.00054 0.00029 75 3PZ 0.00027 -0.00146 -0.00359 0.00141 0.00131 76 4XX -0.00001 0.00001 -0.00059 0.00008 -0.00709 77 4YY -0.00004 -0.00006 -0.00055 0.00000 -0.00724 78 4ZZ 0.00003 -0.00002 -0.00073 0.00000 -0.00704 79 4XY -0.00002 0.00003 0.00001 0.00001 -0.00001 80 4XZ 0.00000 0.00002 -0.00011 0.00000 0.00000 81 4YZ 0.00003 0.00002 -0.00003 -0.00001 0.00006 82 9 H 1S 0.00001 -0.00008 -0.00006 0.00002 -0.00029 83 2S 0.00026 -0.00059 -0.00042 0.00082 0.00126 84 10 C 1S 0.05750 -0.04001 0.98971 0.00249 -0.02717 85 2S 0.00242 -0.00163 0.04952 -0.00015 -0.00176 86 2PX -0.00025 0.00012 0.00024 -0.00006 -0.00009 87 2PY 0.00010 -0.00004 -0.00002 -0.00001 -0.00005 88 2PZ 0.00015 -0.00006 0.00012 0.00000 -0.00026 89 3S 0.00408 -0.00660 -0.01922 0.00377 0.00408 90 3PX 0.00225 -0.00376 -0.00449 0.00215 0.00095 91 3PY -0.00057 0.00052 0.00044 -0.00021 0.00026 92 3PZ -0.00062 -0.00039 -0.00165 0.00069 0.00153 93 4XX -0.00077 0.00059 -0.00923 -0.00005 0.00013 94 4YY -0.00074 0.00054 -0.00940 -0.00013 0.00013 95 4ZZ -0.00081 0.00055 -0.00910 -0.00003 -0.00001 96 4XY 0.00004 -0.00003 -0.00008 -0.00002 0.00001 97 4XZ 0.00010 -0.00007 -0.00007 0.00000 0.00004 98 4YZ -0.00006 0.00005 0.00012 0.00004 -0.00004 99 11 H 1S -0.00041 0.00027 0.00006 -0.00006 -0.00001 100 2S 0.00130 0.00013 0.00073 -0.00038 0.00003 101 12 H 1S -0.00003 0.00008 0.00002 -0.00006 -0.00033 102 2S -0.00007 0.00065 0.00087 -0.00041 0.00124 6 7 8 9 10 O O O O O Eigenvalues -- -10.17864 -0.84803 -0.74324 -0.73742 -0.60000 1 1 H 1S -0.00005 0.03389 -0.02312 0.07263 0.00220 2 2S -0.00063 0.00405 -0.00463 0.01296 0.00389 3 2 H 1S 0.00004 0.03549 0.01978 -0.07526 -0.02065 4 2S 0.00065 0.00447 0.00254 -0.01398 -0.01193 5 3 C 1S -0.02717 -0.09452 -0.04338 0.12254 0.00401 6 2S -0.00185 0.17986 0.08579 -0.24199 -0.00723 7 2PX 0.00020 -0.05940 0.02557 0.03203 0.05590 8 2PY -0.00001 -0.00874 -0.03654 -0.00848 -0.06763 9 2PZ -0.00011 -0.01215 -0.09897 -0.03550 -0.18394 10 3S 0.00895 0.11666 0.06270 -0.17920 -0.01269 11 3PX -0.00411 -0.00851 0.00865 -0.00695 0.02022 12 3PY -0.00047 -0.00095 -0.00444 -0.00562 -0.01590 13 3PZ -0.00038 -0.00206 -0.01377 -0.01157 -0.04430 14 4XX -0.00003 0.00266 -0.00607 -0.00169 -0.00595 15 4YY 0.00011 -0.00870 -0.00218 0.00947 0.00183 16 4ZZ -0.00005 0.00151 0.00484 0.00033 0.00387 17 4XY 0.00004 0.00145 0.00291 -0.00174 0.00097 18 4XZ 0.00011 -0.00064 0.00703 0.00319 0.00563 19 4YZ -0.00002 0.00558 0.00481 -0.00544 0.00276 20 4 C 1S 0.00050 -0.08824 -0.13097 0.02498 -0.09670 21 2S 0.00023 0.16928 0.25888 -0.04910 0.19964 22 2PX -0.00002 -0.04254 -0.03324 -0.06480 0.11333 23 2PY 0.00001 0.01903 0.00527 -0.02715 0.00534 24 2PZ -0.00002 0.03566 -0.00258 -0.07933 0.03096 25 3S -0.00495 0.10470 0.19484 -0.04440 0.16686 26 3PX 0.00219 -0.00501 0.00143 -0.00822 0.04695 27 3PY -0.00092 0.00164 -0.00264 -0.00406 -0.00641 28 3PZ -0.00166 0.00298 -0.00739 -0.01350 -0.00760 29 4XX 0.00002 0.00258 0.00387 0.00823 -0.00481 30 4YY 0.00007 -0.00801 -0.01066 0.00075 -0.00585 31 4ZZ 0.00007 0.00112 -0.00186 -0.00705 -0.00041 32 4XY 0.00003 -0.00130 -0.00151 -0.00002 -0.00284 33 4XZ -0.00004 -0.00002 0.00111 0.00179 -0.00622 34 4YZ 0.00000 0.00540 0.00556 -0.00483 0.00472 35 5 C 1S 0.73277 -0.10100 0.08442 0.09712 0.07942 36 2S 0.03738 0.19168 -0.16537 -0.19080 -0.16388 37 2PX -0.00025 -0.01552 0.08934 -0.07926 -0.11751 38 2PY -0.00005 -0.01324 -0.00552 0.00551 -0.01058 39 2PZ -0.00026 -0.05923 -0.00372 0.02451 -0.03646 40 3S -0.01979 0.12014 -0.12290 -0.13822 -0.10821 41 3PX 0.00213 -0.00094 0.01209 -0.01760 -0.04337 42 3PY 0.00122 -0.00111 -0.00333 -0.00182 -0.01227 43 3PZ 0.00543 -0.00564 -0.00886 -0.00793 -0.04529 44 4XX -0.00646 0.00326 -0.00402 0.00083 0.00726 45 4YY -0.00698 -0.01056 0.00804 0.00861 0.00586 46 4ZZ -0.00676 0.00220 0.00206 -0.00252 -0.00331 47 4XY 0.00000 -0.00019 -0.00140 0.00160 -0.00008 48 4XZ 0.00000 0.00041 -0.00715 0.00700 0.00244 49 4YZ 0.00007 0.00375 -0.00122 -0.00330 -0.00231 50 6 C 1S -0.00033 -0.08686 -0.09279 -0.09521 0.09168 51 2S -0.00023 0.16622 0.18367 0.18824 -0.18928 52 2PX -0.00002 0.01087 0.08097 -0.06798 0.12162 53 2PY 0.00000 0.01946 -0.00471 0.01672 0.00189 54 2PZ 0.00000 0.05245 0.00273 0.02450 0.04193 55 3S 0.00485 0.10614 0.13560 0.14826 -0.15921 56 3PX 0.00057 0.00221 0.01089 -0.00988 0.03447 57 3PY 0.00097 0.00303 -0.00297 0.00079 0.00803 58 3PZ 0.00259 0.00882 -0.00696 0.00081 0.03158 59 4XX -0.00001 0.00264 0.00425 -0.00072 0.00808 60 4YY -0.00008 -0.00820 -0.00821 -0.00724 0.00557 61 4ZZ -0.00008 0.00163 -0.00194 0.00170 -0.00311 62 4XY 0.00002 -0.00123 0.00121 -0.00333 0.00126 63 4XZ 0.00001 0.00050 0.00696 -0.00566 0.00246 64 4YZ 0.00001 0.00515 0.00286 0.00558 -0.00534 65 7 H 1S -0.00008 0.03390 0.07903 -0.01548 0.11011 66 2S -0.00063 0.00361 0.01498 -0.00401 0.03955 67 8 C 1S -0.66924 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0.05876 67 8 C 1S -0.00107 -0.03254 0.01215 0.06416 0.00635 68 2S -0.12993 -0.47537 0.19303 1.04184 -0.16156 69 2PX -0.13395 -0.07800 -0.13302 0.04949 0.04277 70 2PY -0.08882 0.00453 -0.04122 -0.00250 -0.01440 71 2PZ -0.01961 0.07501 -0.15573 0.01085 -0.00234 72 3S -0.14286 2.40603 -2.14390 -9.90507 0.17695 73 3PX -0.01709 1.19224 -0.87395 -5.21805 0.15436 74 3PY -0.04854 -0.30063 0.31419 1.19217 -0.01847 75 3PZ -0.37992 -0.86659 0.98549 3.59701 -0.20747 76 4XX -0.01147 0.13526 0.28358 -0.08149 -0.11592 77 4YY -0.00138 -0.34712 -0.07096 -0.06232 0.01676 78 4ZZ 0.03319 0.12966 -0.25698 0.02653 0.05903 79 4XY 0.20669 0.02456 0.04897 0.06907 0.09081 80 4XZ -0.07823 -0.03688 0.08346 -0.00314 0.32441 81 4YZ -0.12966 0.21620 -0.08085 0.09186 -0.04284 82 9 H 1S 0.25288 -0.22096 0.12974 0.34556 0.31846 83 2S 0.38807 -0.36326 0.29846 1.39603 0.01147 84 10 C 1S 0.01396 0.00289 -0.01409 -0.07138 0.01088 85 2S 0.18838 0.04783 -0.28430 -1.13371 -0.16200 86 2PX -0.03242 -0.03898 -0.10878 -0.07211 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3 C 1S 1.99186 6 2S 0.71015 7 2PX 0.74548 8 2PY 0.59252 9 2PZ 0.73446 10 3S 0.51275 11 3PX 0.25167 12 3PY 0.37929 13 3PZ 0.20183 14 4XX 0.00657 15 4YY -0.01893 16 4ZZ -0.00081 17 4XY 0.00532 18 4XZ 0.01178 19 4YZ 0.00570 20 4 C 1S 1.99186 21 2S 0.71037 22 2PX 0.75111 23 2PY 0.59628 24 2PZ 0.72317 25 3S 0.52505 26 3PX 0.19757 27 3PY 0.38994 28 3PZ 0.24179 29 4XX 0.00684 30 4YY -0.01962 31 4ZZ -0.00065 32 4XY 0.00560 33 4XZ 0.01223 34 4YZ 0.00501 35 5 C 1S 1.99187 36 2S 0.71361 37 2PX 0.77404 38 2PY 0.57636 39 2PZ 0.74709 40 3S 0.49247 41 3PX 0.17399 42 3PY 0.42026 43 3PZ 0.22355 44 4XX 0.00009 45 4YY -0.02296 46 4ZZ 0.01192 47 4XY 0.00658 48 4XZ 0.01126 49 4YZ 0.00302 50 6 C 1S 1.99186 51 2S 0.71033 52 2PX 0.74481 53 2PY 0.58993 54 2PZ 0.72857 55 3S 0.53048 56 3PX 0.18098 57 3PY 0.40106 58 3PZ 0.25398 59 4XX 0.00019 60 4YY -0.02014 61 4ZZ 0.00830 62 4XY 0.00648 63 4XZ 0.00996 64 4YZ 0.00419 65 7 H 1S 0.53739 66 2S 0.32771 67 8 C 1S 1.99187 68 2S 0.71387 69 2PX 0.76816 70 2PY 0.57601 71 2PZ 0.75702 72 3S 0.48920 73 3PX 0.20061 74 3PY 0.41449 75 3PZ 0.19556 76 4XX 0.00644 77 4YY -0.02305 78 4ZZ 0.00247 79 4XY 0.00460 80 4XZ 0.01481 81 4YZ 0.00478 82 9 H 1S 0.54031 83 2S 0.33253 84 10 C 1S 1.99187 85 2S 0.70969 86 2PX 0.73418 87 2PY 0.58347 88 2PZ 0.74898 89 3S 0.51477 90 3PX 0.23797 91 3PY 0.39946 92 3PZ 0.20025 93 4XX 0.01132 94 4YY -0.02127 95 4ZZ -0.00071 96 4XY 0.00324 97 4XZ 0.01078 98 4YZ 0.00597 99 11 H 1S 0.53793 100 2S 0.32922 101 12 H 1S 0.54010 102 2S 0.33237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.604833 0.000019 0.000626 0.003932 0.005657 -0.040520 2 H 0.000019 0.604883 0.355796 -0.040671 -0.046237 0.003969 3 C 0.000626 0.355796 4.868080 0.542409 0.553021 -0.030500 4 C 0.003932 -0.040671 0.542409 4.871829 -0.032573 0.536725 5 C 0.005657 -0.046237 0.553021 -0.032573 4.833091 -0.041052 6 C -0.040520 0.003969 -0.030500 0.536725 -0.041052 4.876475 7 H -0.000139 -0.004286 -0.042836 0.363045 0.004186 -0.042553 8 C -0.045567 0.005769 -0.034661 -0.039089 0.569181 -0.031674 9 H -0.000255 -0.007436 -0.045882 0.005115 0.359822 0.000550 10 C 0.356211 0.000765 -0.047022 -0.030971 -0.035905 0.542348 11 H -0.004526 -0.000156 0.004446 -0.043683 0.000689 0.362112 12 H -0.007040 -0.000270 0.006152 0.000484 -0.046741 0.005077 7 8 9 10 11 12 1 H -0.000139 -0.045567 -0.000255 0.356211 -0.004526 -0.007040 2 H -0.004286 0.005769 -0.007436 0.000765 -0.000156 -0.000270 3 C -0.042836 -0.034661 -0.045882 -0.047022 0.004446 0.006152 4 C 0.363045 -0.039089 0.005115 -0.030971 -0.043683 0.000484 5 C 0.004186 0.569181 0.359822 -0.035905 0.000689 -0.046741 6 C -0.042553 -0.031674 0.000550 0.542348 0.362112 0.005077 7 H 0.588109 0.000648 -0.000189 0.004176 -0.005083 0.000018 8 C 0.000648 4.816381 -0.046147 0.557778 0.004334 0.359889 9 H -0.000189 -0.046147 0.608292 0.006054 0.000017 -0.007106 10 C 0.004176 0.557778 0.006054 4.865163 -0.042089 -0.046546 11 H -0.005083 0.004334 0.000017 -0.042089 0.591274 -0.000187 12 H 0.000018 0.359889 -0.007106 -0.046546 -0.000187 0.608735 Mulliken atomic charges: 1 1 H 0.126769 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.127855 29 H 0.000000 30 H 0.000000 31 C -0.129629 32 C -0.136551 33 C -0.123138 34 C -0.140957 35 H 0.134903 36 C -0.116841 37 H 0.127165 38 C -0.129963 39 H 0.132852 40 H 0.127535 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C -0.001774 32 C -0.001648 33 C 0.004027 34 C -0.008105 35 H 0.000000 36 C 0.010694 37 H 0.000000 38 C -0.003194 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 715.8426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0140 Y= 0.0978 Z= 0.0440 Tot= 0.1081 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7663 YY= -37.8459 ZZ= -31.9983 XY= -0.3629 XZ= -0.0988 YZ= 2.1213 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1039 YY= -3.9757 ZZ= 1.8718 XY= -0.3629 XZ= -0.0988 YZ= 2.1213 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.9770 YYY= 146.4700 ZZZ= -17.9960 XYY= 7.0722 XXY= 42.9513 XXZ= -6.2176 XZZ= 4.4558 YZZ= 41.4845 YYZ= -13.4530 XYZ= 0.9553 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -273.5773 YYYY= -447.0179 ZZZZ= -256.9115 XXXY= -13.1291 XXXZ= 0.6361 YYYX= -18.4000 YYYZ= 2.5438 ZZZX= 2.1748 ZZZY= -4.2096 XXYY= -120.2589 XXZZ= -88.2886 YYZZ= -111.0438 XXYZ= -0.0875 YYXZ= -1.6139 ZZXY= -3.4085 N-N= 2.037789686947D+02 E-N=-9.449646091522D+02 KE= 2.300229605962D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.191122 15.876500 2 O -10.190580 15.884699 3 O -10.187582 15.881293 4 O -10.186486 15.880717 5 O -10.179309 15.872468 6 O -10.178638 15.884709 7 O -0.848034 1.490700 8 O -0.743245 1.604108 9 O -0.737417 1.597641 10 O -0.600004 1.459950 11 O -0.596741 1.461496 12 O -0.519884 0.947152 13 O -0.461982 1.306249 14 O -0.437257 1.436883 15 O -0.423115 1.227466 16 O -0.412348 1.216659 17 O -0.367815 1.028999 18 O -0.343892 1.404762 19 O -0.328671 1.293628 20 O -0.246761 1.123152 21 O -0.240518 1.132250 22 V -0.000492 1.342926 23 V 0.004320 1.355930 24 V 0.095994 0.919259 25 V 0.137045 1.146942 26 V 0.148802 0.945586 27 V 0.162305 1.438679 28 V 0.178739 1.179369 29 V 0.179550 1.200036 30 V 0.198695 1.137308 31 V 0.299007 1.492590 32 V 0.304139 1.471076 33 V 0.317058 1.504453 34 V 0.331629 1.566415 35 V 0.474687 1.465479 36 V 0.528219 2.023603 37 V 0.539145 2.447156 38 V 0.548930 2.151084 39 V 0.558520 1.771072 40 V 0.592125 1.712433 41 V 0.597568 2.012394 42 V 0.599374 2.038095 43 V 0.604027 2.251145 44 V 0.613324 2.542921 45 V 0.631232 2.032893 46 V 0.644731 2.029486 47 V 0.668353 2.189108 48 V 0.671850 2.207747 49 V 0.739277 2.242085 50 V 0.835646 2.736749 51 V 0.840056 2.862303 52 V 0.852748 2.776205 53 V 0.864447 2.607782 54 V 0.874289 2.478232 55 V 0.935969 2.614923 56 V 0.938331 2.511415 57 V 0.945715 2.610394 58 V 0.962576 2.776251 59 V 1.061556 2.100310 60 V 1.075149 2.091364 61 V 1.088892 2.236235 62 V 1.138195 2.265649 63 V 1.199303 2.387448 64 V 1.301171 2.424242 65 V 1.338752 2.430206 66 V 1.394789 2.492129 67 V 1.412983 2.545666 68 V 1.519542 2.699828 69 V 1.534737 2.695677 70 V 1.540839 2.697604 71 V 1.570774 2.748594 72 V 1.773872 2.947244 73 V 1.794282 3.148718 74 V 1.796839 2.918791 75 V 1.863518 3.220751 76 V 1.959296 3.443976 77 V 1.985378 3.504545 78 V 2.060635 3.629581 79 V 2.070756 3.633529 80 V 2.145481 3.488778 81 V 2.148264 3.455329 82 V 2.156297 3.460686 83 V 2.168807 3.378375 84 V 2.323296 3.583115 85 V 2.333985 3.598491 86 V 2.343712 3.599542 87 V 2.529335 4.021496 88 V 2.560212 4.120996 89 V 2.632048 3.991540 90 V 2.695072 4.445076 91 V 2.724796 4.442813 92 V 2.728488 4.550539 93 V 2.741029 4.315800 94 V 2.757844 4.359097 95 V 3.012801 4.950761 96 V 3.388140 5.185466 97 V 4.085708 10.176864 98 V 4.121141 10.208438 99 V 4.129164 10.216717 100 V 4.326382 10.110205 101 V 4.338557 10.142513 102 V 4.647348 10.321750 Total kinetic energy from orbitals= 2.300229605962D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Sep 25 14:44:38 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Sep 25 14:44:38 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Sep 25 14:44:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri Sep 25 14:44:45 2009, MaxMem= 157286400 cpu: 6.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.50022688D-03 3.84720567D-02 1.73168035D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.025388482 RMS 0.005456290 Leave Link 716 at Fri Sep 25 14:44:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: generating point 1 -- low level on model system. Generating MM parameters for model system. Include all MM classes MM sanity checks: All charges sum to: 0.00000000 Charges of atoms sum to: 0.00000000 MMInit generated parameter data with length LenPar= 2602. Leave Link 120 at Fri Sep 25 14:44:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.1840992385 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:44:46 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 436.980608111 Non-bonded pair -436.970931565 Harmonic stretch I 0.002270471 Harmonic bend I 0.002902353 Amber torsion 0.009001992 Improper torsion 0.000018949 Energy per function class: Coulomb 0.003695650 Vanderwaals 0.005980896 Stretching 0.002270471 Bending 0.002902353 Torsion 0.009001992 Out-of-plane 0.000018949 Energy= 0.023870311666 NIter= 0. Dipole moment= -0.029339 0.066718 0.078098 Leave Link 402 at Fri Sep 25 14:44:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.93385637D-02 6.67180470D-02 7.80984174D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.019743208 RMS 0.005387108 Leave Link 716 at Fri Sep 25 14:44:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.023870311666 ONIOM: gridpoint 2 method: high system: model energy: -232.234663928131 ONIOM: gridpoint 3 method: low system: real energy: 0.806920827308 ONIOM: extrapolated energy = -231.451613412489 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.73842415D-02 6.13869161D-02-6.51446672D-02 ONIOM: Dipole moment (Debye): X= 0.0442 Y= 0.1560 Z= -0.1656 Tot= 0.2318 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri Sep 25 14:44:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Rotating derivatives to standard orientation. Dipole =-1.27838956D-02 8.67906188D-02 2.48667144D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008164960 0.019306641 0.001470128 2 1 0.005241761 -0.008069755 -0.007147566 3 1 -0.009952949 -0.002802215 0.005610428 4 6 0.015436057 -0.025684445 -0.027023974 5 1 -0.088954188 -0.017794211 -0.130553583 6 1 -0.008642219 -0.002393165 -0.007611382 7 6 -0.006937995 -0.004032200 0.022237387 8 1 0.002961261 -0.007602785 -0.009073496 9 1 -0.002241827 0.009755169 -0.006343408 10 6 0.100340411 0.083563015 -0.265641818 11 1 -0.084218270 0.159982131 -0.544321420 12 1 0.133366691 0.194139984 -0.251955449 13 6 -0.007507224 -0.003738255 0.025254796 14 1 -0.001065258 0.011346389 -0.003352663 15 1 0.002562029 -0.005989894 -0.011021142 16 6 -0.010134186 -0.003898160 -0.015077849 17 1 0.010374713 -0.001491974 -0.006624861 18 1 -0.001225429 0.010006068 -0.021107901 19 6 0.090314755 0.004636322 -0.028149302 20 1 0.570152873 -0.017969424 -0.272249521 21 1 -0.000915970 -0.011016570 -0.007682555 22 6 0.014662093 0.030784527 -0.007327516 23 1 0.065042327 -0.008602189 -0.028247967 24 1 0.009209215 -0.003497435 -0.008162879 25 6 -0.014926053 -0.002500570 -0.015065241 26 1 0.001304335 -0.001116198 0.014527873 27 1 0.013288272 0.003719818 -0.004777297 28 6 0.013260291 -0.036073452 0.006003521 29 1 -0.005254811 0.002320812 0.011222775 30 1 0.003773189 0.014295453 0.025487250 31 6 -0.129467548 0.114387112 0.408335074 32 6 -0.131704210 -0.121035053 0.207962586 33 6 -0.003670013 -0.013525937 0.091387962 34 6 -0.017243993 -0.002716370 0.020172337 35 1 -0.033048867 -0.017951478 0.031838859 36 6 -0.263483283 -0.175081985 0.420594265 37 1 0.000276251 0.013412916 0.001103662 38 6 -0.299228899 -0.208109886 0.248190113 39 1 0.000909247 -0.011077100 -0.003406418 40 1 0.059182463 0.042114348 0.140526189 ------------------------------------------------------------------- Cartesian Forces: Max 0.570152873 RMS 0.121280421 Leave Link 716 at Fri Sep 25 14:44:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.215332937 RMS 0.080190277 Search for a local minimum. Step number 1 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .80190D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.01878 0.01963 0.01980 0.02096 0.02152 Eigenvalues --- 0.02264 0.02362 0.02386 0.02432 0.09847 Eigenvalues --- 0.15993 0.15995 0.15998 0.21172 0.22487 Eigenvalues --- 0.23816 0.24955 0.24997 0.27893 0.29756 Eigenvalues --- 0.30694 0.37230 0.37230 0.37230 0.40249 Eigenvalues --- 0.41204 0.43977 0.44933 0.46516 0.48166 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.63408789D-01 EMin= 1.87766926D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.04138578 RMS(Int)= 0.00193725 Iteration 2 RMS(Cart)= 0.00185228 RMS(Int)= 0.00087637 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00087637 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88453 0.02792 0.00000 0.01015 0.01015 2.89468 R2 2.86601 0.01945 0.00000 0.00699 0.00699 2.87300 R3 2.64721 0.11398 0.00000 0.03507 0.03509 2.68230 R4 2.62460 -0.04571 0.00000 -0.01378 -0.01391 2.61070 R5 2.67641 0.07837 0.00000 0.02463 0.02451 2.70092 R6 2.02201 -0.02635 0.00000 -0.00881 -0.00881 2.01319 R7 2.58606 0.08373 0.00000 0.02518 0.02595 2.61201 R8 2.02201 0.00656 0.00000 0.00219 0.00219 2.02420 R9 4.00502 -0.05177 0.00000 -0.02860 -0.02942 3.97560 R10 2.67521 -0.01378 0.00000 -0.00441 -0.00445 2.67076 R11 2.02201 -0.00127 0.00000 -0.00043 -0.00043 2.02158 R12 2.60980 0.08551 0.00000 0.02548 0.02570 2.63551 R13 2.02201 -0.01389 0.00000 -0.00383 -0.00316 2.01885 A1 2.21132 -0.01504 0.00000 -0.00625 -0.00728 2.20403 A2 1.95826 0.05559 0.00000 0.02088 0.01952 1.97778 A3 2.11206 -0.04887 0.00000 -0.01908 -0.01992 2.09214 A4 2.05069 0.03653 0.00000 0.01457 0.01420 2.06489 A5 2.11646 -0.01878 0.00000 -0.00770 -0.00879 2.10767 A6 2.11570 -0.02115 0.00000 -0.00870 -0.00967 2.10603 A7 2.09848 0.00793 0.00000 0.00330 0.00356 2.10204 A8 2.09256 0.01607 0.00000 0.00696 0.00665 2.09922 A9 2.09188 -0.02534 0.00000 -0.01098 -0.01139 2.08048 A10 2.07594 0.01799 0.00000 0.00710 0.00737 2.08330 A11 2.10338 0.00108 0.00000 0.00076 0.00042 2.10379 A12 2.10376 -0.01980 0.00000 -0.00826 -0.00855 2.09522 A13 2.08608 0.05967 0.00000 0.02354 0.02264 2.10872 A14 2.09826 -0.10246 0.00000 -0.04261 -0.04352 2.05474 A15 2.09870 0.03977 0.00000 0.01747 0.01514 2.11383 A16 2.17190 0.03657 0.00000 0.01390 0.01190 2.18379 A17 2.00654 0.02751 0.00000 0.01042 0.00865 2.01520 A18 2.10463 -0.06674 0.00000 -0.02574 -0.02635 2.07828 D1 -2.84245 0.19404 0.00000 0.10358 0.10258 -2.73987 D2 0.27164 0.05445 0.00000 0.02869 0.02782 0.29945 D3 0.23457 0.02242 0.00000 0.01157 0.01140 0.24597 D4 -2.93453 -0.11717 0.00000 -0.06332 -0.06336 -2.99789 D5 2.85705 -0.06161 0.00000 -0.03336 -0.03435 2.82270 D6 -0.25955 0.00082 0.00000 -0.00008 -0.00106 -0.26061 D7 -0.22863 0.08883 0.00000 0.04701 0.04633 -0.18231 D8 2.93796 0.15126 0.00000 0.08030 0.07962 3.01758 D9 -0.03133 -0.09346 0.00000 -0.05062 -0.05085 -0.08218 D10 3.09458 -0.14731 0.00000 -0.07953 -0.08000 3.01458 D11 3.13775 0.04602 0.00000 0.02421 0.02383 -3.12161 D12 -0.01952 -0.00783 0.00000 -0.00469 -0.00533 -0.02485 D13 0.00856 -0.11197 0.00000 -0.06007 -0.06041 -0.05186 D14 -3.11423 0.07177 0.00000 0.03793 0.03595 -3.07828 D15 3.12516 -0.17378 0.00000 -0.09309 -0.09310 3.03207 D16 0.00238 0.00995 0.00000 0.00492 0.00327 0.00565 D17 2.94192 -0.12144 0.00000 -0.06545 -0.06626 2.87566 D18 -0.18227 0.07376 0.00000 0.03906 0.03855 -0.14372 D19 -0.18399 -0.06777 0.00000 -0.03662 -0.03733 -0.22132 D20 2.97501 0.12742 0.00000 0.06789 0.06748 3.04248 D21 -2.93026 0.21533 0.00000 0.11457 0.11443 -2.81583 D22 0.19550 0.03796 0.00000 0.01957 0.01960 0.21510 D23 0.19252 0.02999 0.00000 0.01589 0.01415 0.20667 D24 -2.96490 -0.14738 0.00000 -0.07911 -0.08068 -3.04559 Item Value Threshold Converged? Maximum Force 0.215333 0.000450 NO RMS Force 0.080190 0.000300 NO Maximum Displacement 0.106829 0.001800 NO RMS Displacement 0.041012 0.001200 NO Maximum MM Force 0.570153 0.000450 NO RMS MM Force 0.108169 0.000300 NO Predicted change in Energy=-1.739258D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NRF= 0 NRA= 0 NVA= 28 HaveQM=F NVQ= 0 Convergence limit is 0.300E-04 MaxStp= 5000 StMxLn= 1.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00004500 0.00003000 0.00018000 0.00012000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.52543451 0.09174914 0.52543451 0.09174914 0.6655990 ---- 2 0 0 F F 1.19D+00 0.52543451 0.09174914 0.62429895 0.10901243 0.3657025 ---- 3 0 0 T F 2.99D-01 0.52543451 0.09174914 0.18662292 0.03258730 0.4165083 ---- 4 0 0 F F -1.53D-02 0.52543451 0.09174914 0.00286262 0.00049986 0.3518760 ---- 5 0 0 F T 3.33D+00 0.18920358 0.03476739 0.67013671 0.12383658 0.3518729 ---- 6 0 0 F F -3.23D-01 0.18920358 0.03476739 0.21666715 0.04003857 0.2642406 ---- 7 0 0 F F -9.12D-03 0.18920358 0.03476739 0.00197623 0.00036519 0.2429889 ---- 8 0 0 F T 3.96D+00 0.07533374 0.01777653 0.34076529 0.08416320 0.2429870 ---- 9 0 0 F F -1.23D-02 0.07533374 0.01777653 0.00417590 0.00103138 0.1942264 ---- 10 0 0 F F -2.52D-02 0.07533374 0.01777653 0.00010515 0.00002597 0.1942200 --++ 11 0 0 F T 4.01D+00 0.04550984 0.01427611 0.27226094 0.08315779 0.1942200 ---- 12 0 0 F F -2.09D-01 0.04550984 0.01427611 0.05685999 0.01736698 0.1690072 ---- 13 0 0 F T 3.04D+00 0.04141775 0.01251969 0.18010309 0.06579081 0.1671349 ---- 14 0 0 F F 1.63D-01 0.04141775 0.01251969 0.02943677 0.01075311 0.1442390 ---- 15 0 0 F T 3.39D+00 0.03174351 0.01179181 0.24194366 0.07654392 0.1437760 ---- 16 0 0 F F 1.00D-02 0.03174351 0.01179181 0.00241927 0.00076539 0.1238818 ---- 17 0 0 F T 4.30D+00 0.03300887 0.00971003 0.24466911 0.07730931 0.1238799 ---- 18 0 0 F F -3.48D-01 0.03300887 0.00971003 0.08515119 0.02690564 0.1159438 ---- 19 0 0 F T 3.63D+00 0.02079750 0.00765334 0.15357691 0.05040367 0.1128214 ---- 20 0 0 F F 7.12D-02 0.02079750 0.00765334 0.01093371 0.00358842 0.1033449 ---- 21 0 0 F T 4.18D+00 0.02153183 0.00671060 0.16858308 0.05399209 0.1033034 ---- 22 0 0 F F -4.50D-01 0.02153183 0.00671060 0.07589679 0.02430746 0.1018345 ---- 23 0 0 F T 3.23D+00 0.02001232 0.00508777 0.10479802 0.02968463 0.0989724 ---- 24 0 0 F F 2.39D-01 0.02001232 0.00508777 0.02502727 0.00708912 0.0947911 ---- 25 0 0 F T 3.41D+00 0.01685316 0.00511952 0.13589376 0.03677375 0.0946304 ---- 26 0 0 F F -1.85D-01 0.01685316 0.00511952 0.02518155 0.00681429 0.0917406 ---- 27 0 0 F T 3.75D+00 0.01271031 0.00405241 0.11269630 0.02995945 0.0915844 ---- 28 0 0 F F -4.76D-02 0.01271031 0.00405241 0.00536567 0.00142642 0.0891273 ---- 29 0 0 F T 3.57D+00 0.01060238 0.00377450 0.10700390 0.02853303 0.0891211 ---- 30 0 0 F F -3.85D-02 0.01060238 0.00377450 0.00411893 0.00109833 0.0870482 ---- 31 0 0 F T 3.24D+00 0.01034905 0.00372774 0.08820168 0.02743470 0.0870448 ---- 32 0 0 F F -9.33D-02 0.01034905 0.00372774 0.00822704 0.00255898 0.0853473 ---- 33 0 0 F T 3.37D+00 0.00944937 0.00334305 0.07311855 0.02487572 0.0853291 ---- 34 0 0 F F -2.92D-03 0.00944937 0.00334305 0.00021326 0.00007255 0.0837637 ---+ 35 0 0 F T 3.92D+00 0.01018717 0.00289679 0.07385244 0.02480317 0.0837637 ---- 36 0 0 F F -3.29D-01 0.01018717 0.00289679 0.02433079 0.00817144 0.0830614 ---- 37 0 0 F T 4.08D+00 0.00614848 0.00212488 0.04099300 0.01663173 0.0828380 ---- 38 0 0 F F -2.79D-02 0.00614848 0.00212488 0.00114347 0.00046393 0.0820880 ---- 39 0 0 F T 2.76D+00 0.00710719 0.00242499 0.03903500 0.01616780 0.0820873 ---- 40 0 0 F F 3.67D-01 0.00710719 0.00242499 0.01431818 0.00593041 0.0812227 ---- 41 0 0 F T 3.84D+00 0.00629642 0.00229125 0.05501156 0.02209821 0.0811557 ---- 42 0 0 F F -1.33D-01 0.00629642 0.00229125 0.00733190 0.00294523 0.0804392 ---- 43 0 0 F T 2.70D+00 0.00757360 0.00246634 0.04873417 0.01915297 0.0804218 ---- 44 0 0 F F 4.16D-01 0.00757360 0.00246634 0.02029095 0.00797453 0.0795292 ---- 45 0 0 F T 3.62D+00 0.00712674 0.00246906 0.07030440 0.02712750 0.0794445 ---- 46 0 0 F F -9.36D-02 0.00712674 0.00246906 0.00658378 0.00254040 0.0786141 ---- 47 0 0 F T 4.53D+00 0.00661566 0.00203605 0.06477761 0.02458710 0.0786051 ---- 48 0 0 F F -3.49D-01 0.00661566 0.00203605 0.02263122 0.00858995 0.0782396 ---- 49 0 0 F T 3.01D+00 0.00813948 0.00193970 0.04316578 0.01599716 0.0780926 ---- 50 0 0 F F 5.06D-01 0.00813948 0.00193970 0.02183032 0.00809028 0.0774600 ---- 51 0 0 F T 3.45D+00 0.00684765 0.00215243 0.07212025 0.02408743 0.0773802 ---- 52 0 0 F F -1.04D-01 0.00684765 0.00215243 0.00752068 0.00251183 0.0767864 ---- 53 0 0 F T 3.17D+00 0.00811272 0.00206180 0.07765198 0.02157560 0.0767782 ---- 54 0 0 F F 1.04D-01 0.00811272 0.00206180 0.00803828 0.00223344 0.0761575 ---- 55 0 0 F T 3.97D+00 0.00526994 0.00189593 0.08297449 0.02380904 0.0761520 ---- 56 0 0 F F -1.71D-01 0.00526994 0.00189593 0.01421835 0.00407987 0.0756771 ---- 57 0 0 F T 3.73D+00 0.00482216 0.00173444 0.07074419 0.01972917 0.0756559 ---- 58 0 0 F F -6.02D-02 0.00482216 0.00173444 0.00426010 0.00118806 0.0752143 ---- 59 0 0 F T 2.95D+00 0.00631070 0.00185078 0.06300997 0.01854111 0.0752125 ---- 60 0 0 F F 4.35D-01 0.00631070 0.00185078 0.02743112 0.00807179 0.0746573 ---- 61 0 0 F T 3.10D+00 0.00669007 0.00213861 0.08493416 0.02661290 0.0746009 ---- 62 0 0 F F 2.30D-02 0.00669007 0.00213861 0.00195707 0.00061322 0.0739924 ---- 63 0 0 F T 3.96D+00 0.00518841 0.00187486 0.09343220 0.02722612 0.0739921 ---- 64 0 0 F F 4.51D-02 0.00518841 0.00187486 0.00421355 0.00122783 0.0733866 ---- 65 0 0 F T 3.18D+00 0.00551614 0.00209185 0.10022164 0.02845395 0.0733855 ---- 66 0 0 F F -3.17D-02 0.00551614 0.00209185 0.00317995 0.00090282 0.0728204 ---- 67 0 0 F T 3.88D+00 0.00531487 0.00180031 0.09295940 0.02755113 0.0728198 ---- 68 0 0 F F -2.18D-02 0.00531487 0.00180031 0.00202613 0.00060050 0.0723029 ---- 69 0 0 F T 3.37D+00 0.00755132 0.00188220 0.09569503 0.02695063 0.0723026 ---- 70 0 0 F F -1.73D-01 0.00755132 0.00188220 0.01659493 0.00467364 0.0719058 ---- 71 0 0 F T 4.10D+00 0.00427928 0.00152385 0.07746348 0.02227699 0.0718875 ---- 72 0 0 F F -2.22D-01 0.00427928 0.00152385 0.01720287 0.00494721 0.0716015 ---- 73 0 0 F T 4.70D+00 0.00385514 0.00123034 0.05983785 0.01732978 0.0715760 ---- 74 0 0 F F -3.24D-01 0.00385514 0.00123034 0.01940966 0.00562128 0.0714208 ---- 75 0 0 F T 2.71D+00 0.00457774 0.00130355 0.04475249 0.01170850 0.0713740 ---- 76 0 0 F F 3.76D-01 0.00457774 0.00130355 0.01681970 0.00440050 0.0711273 ---- 77 0 0 F T 4.54D+00 0.00364920 0.00115633 0.06288138 0.01610901 0.0711074 ---- 78 0 0 F F -4.32D-01 0.00364920 0.00115633 0.02716829 0.00696000 0.0710459 ---- 79 0 0 F T 3.56D+00 0.00304466 0.00094481 0.03083876 0.00914901 0.0709630 ---- 80 0 0 F F 2.23D-01 0.00304466 0.00094481 0.00688168 0.00204161 0.0708058 ---- 81 0 0 F T 3.21D+00 0.00268548 0.00106745 0.03536311 0.01119062 0.0708004 ---- 82 0 0 F F 1.97D-01 0.00268548 0.00106745 0.00696413 0.00220379 0.0706215 ---- 83 0 0 F T 3.33D+00 0.00342293 0.00112091 0.04112892 0.01339441 0.0706165 ---- 84 0 0 F F -1.82D-01 0.00342293 0.00112091 0.00749970 0.00244242 0.0704801 ---- 85 0 0 F T 3.61D+00 0.00284686 0.00094963 0.03062716 0.01095199 0.0704729 ---- 86 0 0 F F 1.12D-01 0.00284686 0.00094963 0.00342504 0.00122476 0.0703218 ---- 87 0 0 F T 3.95D+00 0.00278172 0.00093958 0.03804149 0.01217675 0.0703203 ---- 88 0 0 F F -3.36D-01 0.00278172 0.00093958 0.01276847 0.00408708 0.0702478 ---- 89 0 0 F T 4.39D+00 0.00207983 0.00070263 0.02493436 0.00808968 0.0702229 ---- 90 0 0 F F -3.62D-02 0.00207983 0.00070263 0.00090346 0.00029312 0.0701353 ---- 91 0 0 F T 2.34D+00 0.00368231 0.00092682 0.02500742 0.00779656 0.0701352 ---- 92 0 0 F F 6.33D-01 0.00368231 0.00092682 0.01582126 0.00493259 0.0700182 ---- 93 0 0 F T 3.97D+00 0.00250387 0.00089128 0.04305516 0.01272915 0.0699975 ---- 94 0 0 F F -2.73D-01 0.00250387 0.00089128 0.01175224 0.00347452 0.0699148 ---- 95 0 0 F T 3.48D+00 0.00290500 0.00079165 0.02620488 0.00925463 0.0699013 ---- 96 0 0 F F 5.24D-01 0.00290500 0.00079165 0.01372647 0.00484770 0.0697784 ---- 97 0 0 F T 3.05D+00 0.00382698 0.00102892 0.03819385 0.01410233 0.0697620 ---- 98 0 0 F F 6.42D-02 0.00382698 0.00102892 0.00245136 0.00090512 0.0696184 ---- 99 0 0 F T 4.06D+00 0.00246452 0.00090179 0.03997346 0.01500745 0.0696178 ---- 100 0 0 F F -3.29D-01 0.00246452 0.00090179 0.01317070 0.00494475 0.0695472 ---- 101 0 0 F T 2.95D+00 0.00224410 0.00085384 0.02427641 0.01006270 0.0695247 ---- 102 0 0 F F 9.47D-01 0.00224410 0.00085384 0.02299609 0.00953200 0.0693899 ---- 103 0 0 F T 3.46D+00 0.00399703 0.00109673 0.04998165 0.01959470 0.0693479 ---- 104 0 0 F F -1.06D-01 0.00399703 0.00109673 0.00529515 0.00207590 0.0691930 ---- 105 0 0 F T 3.13D+00 0.00324583 0.00109533 0.04822074 0.01751880 0.0691908 ---- 106 0 0 F F 6.11D-01 0.00324583 0.00109533 0.02945072 0.01069957 0.0689743 ---- 107 0 0 F T 2.62D+00 0.00529336 0.00151774 0.07749723 0.02821837 0.0689385 ---- 108 0 0 F F 7.27D-01 0.00529336 0.00151774 0.05633896 0.02051420 0.0685808 ---- 109 0 0 F F -1.68D-02 0.00529336 0.00151774 0.00094879 0.00034547 0.0685052 ---- 110 0 0 F T 3.15D+00 0.00564874 0.00177029 0.13668818 0.04838710 0.0685052 ---- 111 0 0 F F 4.69D-02 0.00564874 0.00177029 0.00641387 0.00227049 0.0680659 ---- 112 0 0 F T 3.21D+00 0.00477990 0.00182105 0.14776727 0.05065759 0.0680650 ---- 113 0 0 F F 4.26D-01 0.00477990 0.00182105 0.06291253 0.02156768 0.0674797 ---- 114 0 0 F F -4.68D-02 0.00477990 0.00182105 0.00294284 0.00100887 0.0674239 ---- 115 0 0 F T 3.54D+00 0.00629223 0.00214129 0.21195751 0.07121640 0.0674238 ---- 116 0 0 F F -2.48D-01 0.00629223 0.00214129 0.05250032 0.01763978 0.0669495 ---- 117 0 0 F F -5.87D-03 0.00629223 0.00214129 0.00030840 0.00010362 0.0668824 ---+ 118 0 0 F T 5.14D+00 0.00462642 0.00181306 0.17079758 0.05368024 0.0668824 ---- 119 0 0 F F -1.49D-01 0.00462642 0.00181306 0.02548219 0.00800884 0.0662942 ---- 120 0 0 F F -6.45D-03 0.00462642 0.00181306 0.00016432 0.00005165 0.0662754 --++ 121 0 0 F T 2.60D+00 0.00612331 0.00241638 0.14473046 0.04572305 0.0662754 ---- 122 0 0 F F 6.49D-01 0.00612331 0.00241638 0.09386237 0.02965287 0.0654060 ---- 123 0 0 F F -4.52D-02 0.00612331 0.00241638 0.00424609 0.00134142 0.0652584 ---- 124 0 0 F T 4.63D+00 0.00864332 0.00228878 0.22282818 0.07403450 0.0652581 ---- 125 0 0 F F -2.88D-01 0.00864332 0.00228878 0.06415875 0.02131670 0.0646453 ---- 126 0 0 F F -7.45D-03 0.00864332 0.00228878 0.00047822 0.00015889 0.0645183 ---- 127 0 0 F T 3.30D+00 0.00794572 0.00229479 0.14882710 0.05287669 0.0645183 ---- 128 0 0 F F 4.51D-01 0.00794572 0.00229479 0.06717151 0.02386533 0.0635500 ---- 129 0 0 F F -4.83D-02 0.00794572 0.00229479 0.00324104 0.00115151 0.0634487 ---- 130 0 0 F T 3.73D+00 0.00759458 0.00271379 0.19763767 0.07559051 0.0634484 ---- 131 0 0 F F 2.81D-03 0.00759458 0.00271379 0.00055562 0.00021251 0.0622558 ---- 132 0 0 F T 5.80D+00 0.00759615 0.00243020 0.19741060 0.07580302 0.0622558 ---- 133 0 0 F F -3.67D-01 0.00759615 0.00243020 0.07243255 0.02781313 0.0616509 ---- 134 0 0 F F -3.18D-03 0.00759615 0.00243020 0.00023027 0.00008842 0.0613455 ---+ 135 0 0 F T 3.33D+00 0.00937522 0.00256455 0.12596947 0.04807831 0.0613455 ---- 136 0 0 F F 1.27D-01 0.00937522 0.00256455 0.01602297 0.00611543 0.0603245 ---- 137 0 0 F F -1.06D-02 0.00937522 0.00256455 0.00017057 0.00006510 0.0603115 --++ 138 0 0 F T 4.93D+00 0.00693590 0.00219567 0.14097242 0.05412864 0.0603115 ---- 139 0 0 F F -3.90D-01 0.00693590 0.00219567 0.05496266 0.02110380 0.0599522 ---- 140 0 0 F T 4.24D+00 0.00581118 0.00183843 0.08741172 0.03302484 0.0597010 ---- 141 0 0 F F -2.39D-01 0.00581118 0.00183843 0.02088984 0.00789235 0.0592892 ---- 142 0 0 F T 5.10D+00 0.00422185 0.00141346 0.06723268 0.02513249 0.0592447 ---- 143 0 0 F F -3.01D-01 0.00422185 0.00141346 0.02025308 0.00757088 0.0590017 ---- 144 0 0 F T 4.36D+00 0.00419473 0.00122223 0.05035445 0.01756162 0.0589475 ---- 145 0 0 F F -1.56D-01 0.00419473 0.00122223 0.00785060 0.00273798 0.0587242 ---- 146 0 0 F T 3.79D+00 0.00347273 0.00116743 0.04271531 0.01482364 0.0587163 ---- 147 0 0 F F 2.37D-01 0.00347273 0.00116743 0.01011702 0.00351094 0.0584582 ---- 148 0 0 F T 4.27D+00 0.00295069 0.00119892 0.05974824 0.01833458 0.0584484 ---- 149 0 0 F F -1.46D-01 0.00295069 0.00119892 0.00870809 0.00267220 0.0582340 ---- 150 0 0 F T 3.05D+00 0.00368532 0.00129224 0.05410545 0.01566239 0.0582276 ---- 151 0 0 F F 5.52D-01 0.00368532 0.00129224 0.02984026 0.00863813 0.0579373 ---- 152 0 0 F T 4.00D+00 0.00439913 0.00139121 0.08476569 0.02430051 0.0578954 ---- 153 0 0 F F -9.82D-02 0.00439913 0.00139121 0.00832423 0.00238638 0.0576052 ---- 154 0 0 F T 3.11D+00 0.00428123 0.00148303 0.07239504 0.02191413 0.0576018 ---- 155 0 0 F F 3.54D-01 0.00428123 0.00148303 0.02561167 0.00775271 0.0572386 ---- 156 0 0 F T 3.83D+00 0.00465420 0.00154744 0.10416335 0.02966684 0.0572119 ---- 157 0 0 F F 3.33D-01 0.00465420 0.00154744 0.03468376 0.00987831 0.0567356 ---- 158 0 0 F F -4.35D-03 0.00465420 0.00154744 0.00015092 0.00004298 0.0567046 --++ 159 0 0 F T 5.18D+00 0.00490876 0.00150710 0.14216129 0.03950217 0.0567046 ---- 160 0 0 F F -4.82D-01 0.00490876 0.00150710 0.06848998 0.01903122 0.0566690 ---- 161 0 0 F T 4.14D+00 0.00284800 0.00117539 0.06973631 0.02047095 0.0564489 ---- 162 0 0 F F 9.76D-02 0.00284800 0.00117539 0.00680789 0.00199844 0.0561870 ---- 163 0 0 F T 5.55D+00 0.00354303 0.00104102 0.07224058 0.02246939 0.0561849 ---- 164 0 0 F F -4.24D-01 0.00354303 0.00104102 0.03064929 0.00953302 0.0561187 ---- 165 0 0 F T 4.56D+00 0.00226341 0.00085409 0.04034568 0.01293637 0.0560394 ---- 166 0 0 F F -2.58D-01 0.00226341 0.00085409 0.01041567 0.00333966 0.0559482 ---- 167 0 0 F T 3.03D+00 0.00357819 0.00088512 0.03080006 0.00959671 0.0559357 ---- 168 0 0 F F 4.15D-01 0.00357819 0.00088512 0.01278343 0.00398307 0.0558067 ---- 169 0 0 F T 4.98D+00 0.00225120 0.00080260 0.04465855 0.01357978 0.0557946 ---- 170 0 0 F F -3.88D-01 0.00225120 0.00080260 0.01734010 0.00527278 0.0557453 ---- 171 0 0 F T 3.14D+00 0.00228275 0.00077263 0.02606700 0.00830700 0.0557121 ---- 172 0 0 F F 6.67D-01 0.00228275 0.00077263 0.01739945 0.00554484 0.0556020 ---- 173 0 0 F T 6.10D+00 0.00199942 0.00069833 0.04306845 0.01385184 0.0555810 ---- 174 0 0 T F 4.98D-01 0.00199942 0.00069833 0.02146827 0.00690471 0.0555819 ---- 175 0 0 F T 3.45D+00 0.00169016 0.00063829 0.02012015 0.00690471 0.0555187 ---- 176 0 0 F F 6.98D-01 0.00169016 0.00063829 0.01404030 0.00481826 0.0554355 ---- 177 0 0 F T 2.98D+00 0.00424611 0.00088273 0.03544782 0.01172297 0.0554187 ---- 178 0 0 F F 9.74D-02 0.00424611 0.00088273 0.00345408 0.00114230 0.0553123 ---- 179 0 0 F T 4.73D+00 0.00207055 0.00072198 0.04253950 0.01286527 0.0553114 ---- 180 0 0 F F -1.13D-01 0.00207055 0.00072198 0.00481226 0.00145538 0.0552211 ---- 181 0 0 F T 2.89D+00 0.00277129 0.00086034 0.03856254 0.01140989 0.0552196 ---- 182 0 0 F F 6.67D-01 0.00277129 0.00086034 0.02572248 0.00761077 0.0550938 ---- 183 0 0 F T 5.75D+00 0.00281886 0.00077669 0.07111375 0.01902066 0.0550699 ---- 184 0 0 F F -3.07D-01 0.00281886 0.00077669 0.02183929 0.00584131 0.0549888 ---- 185 0 0 F T 2.83D+00 0.00316159 0.00091122 0.05077442 0.01317935 0.0549692 ---- 186 0 0 F F 1.24D+00 0.00316159 0.00091122 0.06317941 0.01639927 0.0548160 ---- 187 0 0 F F -4.57D-03 0.00316159 0.00091122 0.00028904 0.00007502 0.0547483 ---+ 188 0 0 F T 4.13D+00 0.00344418 0.00111181 0.11222992 0.02950359 0.0547483 ---- 189 0 0 F F -3.23D-01 0.00344418 0.00111181 0.03623697 0.00952617 0.0546361 ---- 190 0 0 F T 3.83D+00 0.00260142 0.00095137 0.07404464 0.01997743 0.0546028 ---- 191 0 0 F F 2.85D-01 0.00260142 0.00095137 0.02108159 0.00568787 0.0544242 ---- 192 0 0 F T 3.68D+00 0.00319967 0.00110176 0.08993763 0.02566529 0.0544149 ---- 193 0 0 F F -9.31D-03 0.00319967 0.00110176 0.00083691 0.00023883 0.0542286 ---- 194 0 0 F T 3.79D+00 0.00314221 0.00108963 0.08985065 0.02542647 0.0542286 ---- 195 0 0 F F 8.44D-02 0.00314221 0.00108963 0.00757922 0.00214481 0.0540234 ---- 196 0 0 F T 4.30D+00 0.00299723 0.00107621 0.09948556 0.02757128 0.0540221 ---- 197 0 0 F F 9.75D-02 0.00299723 0.00107621 0.00969781 0.00268764 0.0537933 ---- 198 0 0 F T 4.67D+00 0.00467802 0.00109048 0.11117910 0.03025891 0.0537914 ---- 199 0 0 F F -2.63D-01 0.00467802 0.00109048 0.02928996 0.00797166 0.0536419 ---- 200 0 0 F T 3.34D+00 0.00304257 0.00109628 0.08047714 0.02228725 0.0536202 ---- 201 0 0 F F 4.87D-01 0.00304257 0.00109628 0.03921799 0.01086099 0.0533951 ---- 202 0 0 F F -5.02D-03 0.00304257 0.00109628 0.00019707 0.00005458 0.0533679 ---+ 203 0 0 F T 4.91D+00 0.00279813 0.00109375 0.12360677 0.03309366 0.0533679 ---- 204 0 0 F F -3.95D-01 0.00279813 0.00109375 0.04880782 0.01306748 0.0532823 ---- 205 0 0 F T 3.57D+00 0.00308630 0.00099514 0.07865864 0.02002618 0.0532186 ---- 206 0 0 F F 4.82D-01 0.00308630 0.00099514 0.03787552 0.00964296 0.0530220 ---- 207 0 0 F F -3.33D-03 0.00308630 0.00099514 0.00012615 0.00003212 0.0529989 --++ 208 0 0 F T 3.61D+00 0.00348552 0.00119910 0.11693107 0.02963702 0.0529989 ---- 209 0 0 F F -1.27D-01 0.00348552 0.00119910 0.01481652 0.00375535 0.0528121 ---- 210 0 0 F T 4.67D+00 0.00239103 0.00098185 0.09866545 0.02588166 0.0528081 ---- 211 0 0 F F -8.29D-03 0.00239103 0.00098185 0.00081827 0.00021465 0.0526197 ---- 212 0 0 F T 3.05D+00 0.00309455 0.00120916 0.09333757 0.02566702 0.0526197 ---- 213 0 0 F F 4.38D-01 0.00309455 0.00120916 0.04086383 0.01123720 0.0523736 ---- 214 0 0 F F -5.33D-03 0.00309455 0.00120916 0.00021789 0.00005992 0.0523482 ---+ 215 0 0 F T 6.06D+00 0.00230981 0.00105350 0.12655834 0.03684430 0.0523482 ---- 216 0 0 F F -4.78D-01 0.00230981 0.00105350 0.06045980 0.01760136 0.0523241 ---- 217 0 0 F T 3.46D+00 0.00283340 0.00100394 0.06281098 0.01924294 0.0522007 ---- 218 0 0 F F 6.18D-01 0.00283340 0.00100394 0.03880297 0.01188778 0.0519968 ---- 219 0 0 F F -3.53D-03 0.00283340 0.00100394 0.00013688 0.00004194 0.0519617 --++ 220 0 0 F T 3.63D+00 0.00365705 0.00124768 0.10049166 0.03108878 0.0519617 ---- 221 0 0 F F -2.39D-01 0.00365705 0.00124768 0.02404370 0.00743832 0.0517984 ---- 222 0 0 F T 5.19D+00 0.00268354 0.00093042 0.07698421 0.02365046 0.0517802 ---- 223 0 0 F F 1.16D-01 0.00268354 0.00093042 0.00894572 0.00274823 0.0515730 ---- 224 0 0 F T 3.16D+00 0.00390881 0.00125173 0.08450299 0.02639869 0.0515708 ---- 225 0 0 F F 1.61D-01 0.00390881 0.00125173 0.01361115 0.00425211 0.0513339 ---- 226 0 0 F T 4.44D+00 0.00357573 0.00111535 0.09352240 0.03065081 0.0513292 ---- 227 0 0 F F 1.00D-01 0.00357573 0.00111535 0.00936485 0.00306921 0.0510750 ---- 228 0 0 F T 3.92D+00 0.00376166 0.00124586 0.09675345 0.03372002 0.0510729 ---- 229 0 0 F F 2.99D-01 0.00376166 0.00124586 0.02890599 0.01007417 0.0507577 ---- 230 0 0 F F -5.69D-03 0.00376166 0.00124586 0.00016457 0.00005736 0.0507401 --++ 231 0 0 F T 3.39D+00 0.00424233 0.00153702 0.11819360 0.04373683 0.0507401 ---- 232 0 0 F F -8.77D-03 0.00424233 0.00153702 0.00103710 0.00038377 0.0504048 ---- 233 0 0 F T 4.96D+00 0.00457464 0.00128288 0.11755505 0.04335306 0.0504048 ---- 234 0 0 F F -2.20D-01 0.00457464 0.00128288 0.02582663 0.00952459 0.0501584 ---- 235 0 0 F T 3.56D+00 0.00432594 0.00133638 0.09238671 0.03382847 0.0501371 ---- 236 0 0 F F 4.20D-02 0.00432594 0.00133638 0.00388279 0.00142173 0.0498581 ---- 237 0 0 F T 4.03D+00 0.00380817 0.00128688 0.09508337 0.03525020 0.0498577 ---- 238 0 0 F F -2.29D-01 0.00380817 0.00128688 0.02179034 0.00807832 0.0496612 ---- 239 0 0 F T 5.75D+00 0.00248079 0.00093195 0.07182192 0.02717188 0.0496424 ---- 240 0 0 F F -2.15D-01 0.00248079 0.00093195 0.01542007 0.00583377 0.0494901 ---- 241 0 0 F T 3.31D+00 0.00319081 0.00107536 0.05537190 0.02133811 0.0494778 ---- 242 0 0 F F 1.88D-01 0.00319081 0.00107536 0.01043568 0.00402149 0.0492912 ---- 243 0 0 F T 4.35D+00 0.00343271 0.00101612 0.06919487 0.02535961 0.0492864 ---- 244 0 0 F F -3.70D-03 0.00343271 0.00101612 0.00025634 0.00009395 0.0490993 ---+ 245 0 0 F T 3.57D+00 0.00376824 0.00110860 0.07188764 0.02526566 0.0490993 ---- 246 0 0 F F 1.06D-01 0.00376824 0.00110860 0.00761019 0.00267468 0.0488973 ---- 247 0 0 F T 4.04D+00 0.00389171 0.00108306 0.08038749 0.02794034 0.0488954 ---- 248 0 0 F F -1.32D-01 0.00389171 0.00108306 0.01057862 0.00367682 0.0487264 ---- 249 0 0 F T 3.94D+00 0.00284539 0.00101465 0.07202604 0.02426352 0.0487224 ---- 250 0 0 F F 1.45D-01 0.00284539 0.00101465 0.01046892 0.00352668 0.0485307 ---- 251 0 0 F T 3.58D+00 0.00370151 0.00113367 0.08006634 0.02779020 0.0485275 ---- 252 0 0 F F 1.38D-01 0.00370151 0.00113367 0.01101598 0.00382353 0.0483113 ---- 253 0 0 F T 4.58D+00 0.00271134 0.00105330 0.08912050 0.03161373 0.0483081 ---- 254 0 0 F F -1.59D-01 0.00271134 0.00105330 0.01418368 0.00503138 0.0481360 ---- 255 0 0 F T 3.63D+00 0.00269392 0.00106695 0.07542467 0.02658235 0.0481297 ---- 256 0 0 F F 6.49D-02 0.00269392 0.00106695 0.00489714 0.00172593 0.0479466 ---- 257 0 0 F T 5.47D+00 0.00244483 0.00086968 0.07880258 0.02830828 0.0479459 ---- 258 0 0 F F -3.49D-01 0.00244483 0.00086968 0.02746875 0.00986761 0.0478651 ---- 259 0 0 F T 2.76D+00 0.00352510 0.00097745 0.05272939 0.01844067 0.0478328 ---- 260 0 0 F F 7.55D-01 0.00352510 0.00097745 0.03980889 0.01392208 0.0476731 ---- 261 0 0 F F -4.36D-03 0.00352510 0.00097745 0.00017349 0.00006067 0.0476366 --++ 262 0 0 F T 5.52D+00 0.00239817 0.00091542 0.09602967 0.03230207 0.0476366 ---- 263 0 0 F F -4.02D-01 0.00239817 0.00091542 0.03857341 0.01297517 0.0475727 ---- 264 0 0 F T 4.05D+00 0.00269850 0.00082796 0.05942209 0.01932690 0.0475203 ---- 265 0 0 F F -6.45D-02 0.00269850 0.00082796 0.00383299 0.00124667 0.0474119 ---- 266 0 0 F T 3.84D+00 0.00287101 0.00081344 0.05868620 0.01808023 0.0474113 ---- 267 0 0 F F -1.10D-01 0.00287101 0.00081344 0.00646107 0.00199055 0.0473176 ---- 268 0 0 F T 5.96D+00 0.00156292 0.00061005 0.05056718 0.01608968 0.0473162 ---- 269 0 0 F F -1.80D-01 0.00156292 0.00061005 0.00908071 0.00288934 0.0472435 ---- 270 0 0 F T 2.67D+00 0.00234274 0.00081973 0.04231140 0.01320034 0.0472398 ---- 271 0 0 F F 6.12D-01 0.00234274 0.00081973 0.02588914 0.00807692 0.0471362 ---- 272 0 0 F T 6.64D+00 0.00204261 0.00064379 0.06967797 0.02127726 0.0471188 ---- 273 0 0 F F -3.41D-01 0.00204261 0.00064379 0.02379199 0.00726526 0.0470632 ---- 274 0 0 F T 2.83D+00 0.00283791 0.00079208 0.04558757 0.01401200 0.0470429 ---- 275 0 0 F F 5.18D-01 0.00283791 0.00079208 0.02363650 0.00726502 0.0469427 ---- 276 0 0 F T 4.60D+00 0.00274359 0.00075739 0.06913441 0.02127702 0.0469295 ---- 277 0 0 F F -3.34D-01 0.00274359 0.00075739 0.02308341 0.00710422 0.0468743 ---- 278 0 0 F T 4.06D+00 0.00181953 0.00065560 0.04437347 0.01417280 0.0468556 ---- 279 0 0 F F -1.83D-02 0.00181953 0.00065560 0.00081409 0.00026002 0.0467838 ---- 280 0 0 F T 3.91D+00 0.00228306 0.00065617 0.04259022 0.01391278 0.0467838 ---- 281 0 0 F T 4.50D+00 0.00162667 0.00060396 0.04217830 0.01391278 0.0467130 ---- 282 0 0 F F -1.36D-01 0.00162667 0.00060396 0.00574739 0.00189581 0.0466550 ---- 283 0 0 F T 4.22D+00 0.00176634 0.00057090 0.03668392 0.01201697 0.0466536 ---- 284 0 0 F F 1.68D-01 0.00176634 0.00057090 0.00616440 0.00201934 0.0465876 ---- 285 0 0 F T 3.25D+00 0.00200533 0.00069651 0.04396245 0.01403631 0.0465862 ---- 286 0 0 F F 3.66D-02 0.00200533 0.00069651 0.00160717 0.00051314 0.0465175 ---- 287 0 0 F T 4.52D+00 0.00157239 0.00059697 0.04874209 0.01454945 0.0465174 ---- 288 0 0 F F -7.51D-02 0.00157239 0.00059697 0.00365907 0.00109223 0.0464550 ---- 289 0 0 F T 3.04D+00 0.00239872 0.00069940 0.04553965 0.01345722 0.0464546 ---- 290 0 0 F F 5.81D-01 0.00239872 0.00069940 0.02646518 0.00782061 0.0463690 ---- 291 0 0 F T 4.95D+00 0.00182358 0.00069094 0.06809100 0.02127783 0.0463557 ---- 292 0 0 F F -4.22D-01 0.00182358 0.00069094 0.02872533 0.00897641 0.0463287 ---- 293 0 0 F T 4.93D+00 0.00134322 0.00051858 0.03828518 0.01230142 0.0462985 ---- 294 0 0 F F 9.88D-02 0.00134322 0.00051858 0.00378397 0.00121583 0.0462379 ---- 295 0 0 F T 4.22D+00 0.00231607 0.00057813 0.04181448 0.01351724 0.0462374 ---- 296 0 0 F F -3.09D-01 0.00231607 0.00057813 0.01290376 0.00417136 0.0462046 ---- 297 0 0 F T 4.77D+00 0.00155259 0.00044365 0.02631823 0.00934588 0.0461965 ---- 298 0 0 F F -9.70D-02 0.00155259 0.00044365 0.00255395 0.00090694 0.0461613 ---- 299 0 0 F T 4.14D+00 0.00144272 0.00044716 0.02180892 0.00843895 0.0461608 ---- 300 0 0 F F -2.79D-01 0.00144272 0.00044716 0.00609130 0.00235703 0.0461395 ---- 301 0 0 F T 4.39D+00 0.00122507 0.00036365 0.01542582 0.00608192 0.0461358 ---- 302 0 0 F F -2.76D-01 0.00122507 0.00036365 0.00425700 0.00167840 0.0461207 ---- 303 0 0 F T 3.79D+00 0.00090815 0.00032656 0.01164847 0.00440352 0.0461181 ---- 304 0 0 F F 2.44D-01 0.00090815 0.00032656 0.00283743 0.00107265 0.0460978 ---- 305 0 0 F T 5.89D+00 0.00083067 0.00028568 0.01537403 0.00547617 0.0460970 ---- 306 0 0 F F -4.76D-01 0.00083067 0.00028568 0.00731124 0.00260423 0.0460951 ---- 307 0 0 F T 4.11D+00 0.00059438 0.00024029 0.00850906 0.00287193 0.0460864 ---- 308 0 0 F F -4.66D-02 0.00059438 0.00024029 0.00039673 0.00013390 0.0460769 ---- 309 0 0 F T 5.38D+00 0.00052848 0.00019669 0.00883784 0.00273803 0.0460769 ---- 310 0 0 F F -3.37D-01 0.00052848 0.00019669 0.00297571 0.00092190 0.0460726 ---- 311 0 0 F T 3.43D+00 0.00055250 0.00019337 0.00614497 0.00181613 0.0460711 ---- 312 0 0 F F 2.01D-01 0.00055250 0.00019337 0.00123257 0.00036428 0.0460648 ---- 313 0 0 F T 3.40D+00 0.00065261 0.00020714 0.00752065 0.00218042 0.0460646 ---- 314 0 0 F F 1.82D-01 0.00065261 0.00020714 0.00136660 0.00039621 0.0460575 ---- 315 0 0 F T 3.83D+00 0.00085336 0.00020693 0.00858870 0.00257662 0.0460574 ---- 316 0 0 F F 8.17D-02 0.00085336 0.00020693 0.00070192 0.00021058 0.0460499 ---- 317 0 0 F T 3.44D+00 0.00054773 0.00022273 0.00877362 0.00278720 0.0460499 ---- 318 0 0 F F 4.13D-01 0.00054773 0.00022273 0.00362654 0.00115208 0.0460406 ---- 319 0 0 F T 3.47D+00 0.00090941 0.00025998 0.01201439 0.00393928 0.0460398 ---- 320 0 0 F F 1.05D-01 0.00090941 0.00025998 0.00126591 0.00041507 0.0460290 ---- 321 0 0 F T 4.59D+00 0.00059793 0.00023355 0.01394912 0.00435435 0.0460289 ---- 322 0 0 F F 1.57D-02 0.00059793 0.00023355 0.00021838 0.00006817 0.0460182 ---+ 323 0 0 F T 3.35D+00 0.00114489 0.00027230 0.01416696 0.00442252 0.0460182 ---- 324 0 0 F F 2.14D-02 0.00114489 0.00027230 0.00030364 0.00009479 0.0460076 ---+ 325 0 0 F T 4.64D+00 0.00068342 0.00023012 0.01353322 0.00451731 0.0460076 ---- 326 0 0 F F -2.00D-01 0.00068342 0.00023012 0.00270300 0.00090224 0.0459998 ---- 327 0 0 F T 3.83D+00 0.00065994 0.00022368 0.01029290 0.00361506 0.0459993 ---- 328 0 0 F F 1.34D-02 0.00065994 0.00022368 0.00013789 0.00004843 0.0459911 --++ 329 0 0 F T 3.76D+00 0.00073136 0.00022449 0.00931620 0.00366349 0.0459911 ---- 330 0 0 F F -2.01D-01 0.00073136 0.00022449 0.00187240 0.00073630 0.0459852 ---- 331 0 0 F T 6.28D+00 0.00039895 0.00015089 0.00789119 0.00292719 0.0459848 ---- 332 0 0 F F -3.17D-01 0.00039895 0.00015089 0.00250147 0.00092790 0.0459816 ---- 333 0 0 F T 3.53D+00 0.00071279 0.00016281 0.00564235 0.00199929 0.0459807 ---- 334 0 0 F F 1.51D-01 0.00071279 0.00016281 0.00085104 0.00030156 0.0459762 ---- 335 0 0 F T 4.67D+00 0.00042617 0.00014816 0.00690829 0.00230084 0.0459761 ---- 336 0 0 F F -1.34D-01 0.00042617 0.00014816 0.00092235 0.00030719 0.0459725 ---- 337 0 0 F T 3.63D+00 0.00051406 0.00015318 0.00645457 0.00199365 0.0459724 ---- 338 0 0 F F 4.18D-01 0.00051406 0.00015318 0.00269714 0.00083308 0.0459678 ---- 339 0 0 F T 3.52D+00 0.00085946 0.00018286 0.00965637 0.00282673 0.0459673 ---- 340 0 0 F F -1.63D-01 0.00085946 0.00018286 0.00157679 0.00046158 0.0459634 ---- 341 0 0 F T 4.56D+00 0.00037447 0.00014415 0.00856562 0.00236515 0.0459632 ---- 342 0 0 F F 2.91D-01 0.00037447 0.00014415 0.00249040 0.00068765 0.0459583 ---- 343 0 0 F T 2.42D+00 0.00082195 0.00022327 0.01097424 0.00305280 0.0459581 ---- 344 0 0 F F 8.42D-01 0.00082195 0.00022327 0.00924569 0.00257196 0.0459507 ---- 345 0 0 F T 4.67D+00 0.00050057 0.00021641 0.01914532 0.00562476 0.0459487 ---- 346 0 0 F F -2.11D-01 0.00050057 0.00021641 0.00404160 0.00118739 0.0459420 ---- 347 0 0 F T 3.68D+00 0.00072218 0.00021480 0.01399403 0.00443736 0.0459415 ---- 348 0 0 F F 5.53D-01 0.00072218 0.00021480 0.00773749 0.00245348 0.0459318 ---- 349 0 0 F T 4.19D+00 0.00092405 0.00024898 0.02026704 0.00689084 0.0459304 ---- 350 0 0 F F -2.41D-01 0.00092405 0.00024898 0.00489306 0.00166365 0.0459230 ---- 351 0 0 F T 3.90D+00 0.00060043 0.00022179 0.01415804 0.00522719 0.0459222 ---- 352 0 0 F F 1.46D-01 0.00060043 0.00022179 0.00207245 0.00076515 0.0459131 ---- 353 0 0 F T 3.91D+00 0.00094738 0.00023517 0.01518133 0.00599234 0.0459129 ---- 354 0 0 F F -1.90D-01 0.00094738 0.00023517 0.00288287 0.00113792 0.0459060 ---- 355 0 0 F T 4.67D+00 0.00061874 0.00019221 0.01226196 0.00485442 0.0459056 ---- 356 0 0 F F -1.80D-01 0.00061874 0.00019221 0.00221231 0.00087584 0.0458999 ---- 357 0 0 F T 3.67D+00 0.00047236 0.00019515 0.00966270 0.00397858 0.0458996 ---- 358 0 0 F F 3.26D-01 0.00047236 0.00019515 0.00315421 0.00129874 0.0458923 ---- 359 0 0 F T 3.63D+00 0.00067087 0.00022517 0.01276523 0.00527732 0.0458918 ---- 360 0 0 F F 3.24D-01 0.00067087 0.00022517 0.00413888 0.00171107 0.0458822 ---- 361 0 0 F T 4.00D+00 0.00077128 0.00024609 0.01764956 0.00698839 0.0458816 ---- 362 0 0 F F 9.01D-03 0.00077128 0.00024609 0.00015898 0.00006295 0.0458713 --++ 363 0 0 F T 3.33D+00 0.00069531 0.00026928 0.01756154 0.00705134 0.0458713 ---- 364 0 0 F F 7.57D-01 0.00069531 0.00026928 0.01329979 0.00534016 0.0458568 ---- 365 0 0 F T 3.83D+00 0.00100204 0.00033064 0.03071636 0.01239150 0.0458535 ---- 366 0 0 F T 2.92D+00 0.00095039 0.00037925 0.03115363 0.01239150 0.0458359 ---- 367 0 0 F F 6.82D-01 0.00095039 0.00037925 0.02126194 0.00845703 0.0458108 ---- 368 0 0 F F -7.70D-03 0.00095039 0.00037925 0.00016367 0.00006510 0.0458058 --++ 369 0 0 F T 4.29D+00 0.00121269 0.00041394 0.05263785 0.02078343 0.0458058 ---- 370 0 0 F F -3.94D-02 0.00121269 0.00041394 0.00207365 0.00081876 0.0457759 ---- 371 0 0 F T 3.16D+00 0.00146720 0.00048543 0.05153004 0.01996467 0.0457759 ---- 372 0 0 F F 5.51D-01 0.00146720 0.00048543 0.02838007 0.01099550 0.0457327 ---- 373 0 0 F F -2.15D-02 0.00146720 0.00048543 0.00061151 0.00023692 0.0457263 ---- 374 0 0 F T 2.99D+00 0.00166278 0.00064066 0.08041561 0.03072325 0.0457263 ---- 375 0 0 F F 3.70D-01 0.00166278 0.00064066 0.02974865 0.01136564 0.0456570 ---- 376 0 0 F F -3.69D-02 0.00166278 0.00064066 0.00109772 0.00041939 0.0456512 ---- 377 0 0 F T 5.54D+00 0.00182346 0.00065895 0.11427270 0.04166951 0.0456512 ---- 378 0 0 F F 3.43D-01 0.00182346 0.00065895 0.03920447 0.01429590 0.0455208 ---- 379 0 0 F F -7.41D-02 0.00182346 0.00065895 0.00290416 0.00105900 0.0455119 ---- 380 0 0 F T 3.22D+00 0.00420326 0.00106753 0.15208145 0.05490641 0.0455118 ---- 381 0 0 F F -1.27D-01 0.00420326 0.00106753 0.01925273 0.00695087 0.0453712 ---- 382 0 0 F F -2.27D-02 0.00420326 0.00106753 0.00043772 0.00015803 0.0453678 ---- 383 0 0 F T 7.05D+00 0.00341189 0.00089597 0.14218617 0.04811357 0.0453678 ---- 384 0 0 F F -3.16D-02 0.00341189 0.00089597 0.00448975 0.00151926 0.0451471 ---- 385 0 0 F T 3.41D+00 0.00446115 0.00125980 0.14119700 0.04659431 0.0451469 ---- 386 0 0 F F 2.68D-02 0.00446115 0.00125980 0.00377924 0.00124713 0.0449061 ---- 387 0 0 F T 5.53D+00 0.00261647 0.00097421 0.14918130 0.04784144 0.0449059 ---- 388 0 0 F F -4.95D-01 0.00261647 0.00097421 0.07391306 0.02370342 0.0449047 ---- 389 0 0 F T 5.55D+00 0.00194254 0.00072511 0.07838497 0.02413802 0.0447943 ---- 390 0 0 F F -3.88D-02 0.00194254 0.00072511 0.00303975 0.00093607 0.0446771 ---- 391 0 0 F T 4.40D+00 0.00261241 0.00079289 0.07757908 0.02320195 0.0446769 ---- 392 0 0 F F -2.53D-01 0.00261241 0.00079289 0.01964343 0.00587485 0.0446002 ---- 393 0 0 F T 5.43D+00 0.00188505 0.00060353 0.05972027 0.01732709 0.0445903 ---- 394 0 0 F F -4.20D-01 0.00188505 0.00060353 0.02507028 0.00727383 0.0445672 ---- 395 0 0 F T 3.88D+00 0.00169653 0.00053330 0.03621689 0.01005326 0.0445422 ---- 396 0 0 F F 1.02D-01 0.00169653 0.00053330 0.00369541 0.00102579 0.0444916 ---- 397 0 0 F T 3.75D+00 0.00173641 0.00056155 0.04153843 0.01107905 0.0444912 ---- 398 0 0 F F -9.18D-02 0.00173641 0.00056155 0.00381525 0.00101760 0.0444464 ---- 399 0 0 F T 4.61D+00 0.00120962 0.00047796 0.04031902 0.01006146 0.0444460 ---- 400 0 0 F F -1.07D-01 0.00120962 0.00047796 0.00431264 0.00107620 0.0444070 ---- 401 0 0 F T 3.12D+00 0.00165845 0.00054496 0.03835589 0.00898526 0.0444065 ---- 402 0 0 F F 5.59D-01 0.00165845 0.00054496 0.02144284 0.00502320 0.0443538 ---- 403 0 0 F T 5.40D+00 0.00140810 0.00050788 0.05984048 0.01400846 0.0443461 ---- 404 0 0 F F -4.46D-01 0.00140810 0.00050788 0.02667379 0.00624425 0.0443348 ---- 405 0 0 F T 3.93D+00 0.00130488 0.00043750 0.03376573 0.00776421 0.0443137 ---- 406 0 0 F F 8.06D-02 0.00130488 0.00043750 0.00272035 0.00062553 0.0442797 ---- 407 0 0 F T 4.67D+00 0.00118295 0.00041247 0.03554920 0.00838974 0.0442795 ---- 408 0 0 F F -3.20D-01 0.00118295 0.00041247 0.01137781 0.00268520 0.0442619 ---- 409 0 0 F T 3.80D+00 0.00109015 0.00037097 0.02279687 0.00570453 0.0442568 ---- 410 0 0 F F -8.09D-02 0.00109015 0.00037097 0.00184454 0.00046157 0.0442368 ---- 411 0 0 F T 3.73D+00 0.00114248 0.00035330 0.01911002 0.00524297 0.0442366 ---- 412 0 0 F F 1.53D-01 0.00114248 0.00035330 0.00292265 0.00080185 0.0442144 ---- 413 0 0 F T 5.20D+00 0.00116402 0.00031543 0.01845016 0.00604482 0.0442140 ---- 414 0 0 F F -4.35D-01 0.00116402 0.00031543 0.00802500 0.00262923 0.0442090 ---- 415 0 0 F T 2.97D+00 0.00085935 0.00030771 0.00901846 0.00341559 0.0442018 ---- 416 0 0 F F 1.29D+00 0.00085935 0.00030771 0.01165280 0.00441331 0.0441833 ---- 417 0 0 F T 5.51D+00 0.00109763 0.00033723 0.01807346 0.00782890 0.0441747 ---- 418 0 0 F F -3.67D-01 0.00109763 0.00033723 0.00663476 0.00287399 0.0441636 ---- 419 0 0 F T 4.67D+00 0.00074990 0.00028601 0.01120310 0.00495491 0.0441580 ---- 420 0 0 F T 3.35D+00 0.00104446 0.00033358 0.01196545 0.00495491 0.0441420 ---- 421 0 0 F F 3.02D-01 0.00104446 0.00033358 0.00361435 0.00149671 0.0441227 ---- 422 0 0 F T 5.02D+00 0.00080131 0.00030603 0.01861265 0.00645162 0.0441216 ---- 423 0 0 F F -2.20D-01 0.00080131 0.00030603 0.00408624 0.00141640 0.0441074 ---- 424 0 0 F T 3.15D+00 0.00104097 0.00033797 0.01523874 0.00503522 0.0441062 ---- 425 0 0 F F 1.63D-01 0.00104097 0.00033797 0.00248853 0.00082227 0.0440889 ---- 426 0 0 F T 4.57D+00 0.00060168 0.00029798 0.01826676 0.00585749 0.0440886 ---- 427 0 0 F F 2.95D-01 0.00060168 0.00029798 0.00538358 0.00172632 0.0440676 ---- 428 0 0 F T 2.72D+00 0.00144272 0.00043750 0.02430741 0.00758381 0.0440665 ---- 429 0 0 F F 2.61D-01 0.00144272 0.00043750 0.00633270 0.00197578 0.0440401 ---- 430 0 0 F T 4.54D+00 0.00108292 0.00037820 0.03004686 0.00955958 0.0440390 ---- 431 0 0 F F -1.63D-01 0.00108292 0.00037820 0.00488994 0.00155576 0.0440170 ---- 432 0 0 F T 3.96D+00 0.00103852 0.00036730 0.02378637 0.00800382 0.0440162 ---- 433 0 0 F F 5.30D-01 0.00103852 0.00036730 0.01261578 0.00424505 0.0439859 ---- 434 0 0 F T 4.10D+00 0.00137078 0.00044364 0.03681341 0.01224888 0.0439817 ---- 435 0 0 F F -2.65D-01 0.00137078 0.00044364 0.00975038 0.00324423 0.0439600 ---- 436 0 0 F T 4.40D+00 0.00139318 0.00036844 0.02895961 0.00900465 0.0439568 ---- 437 0 0 F F -1.01D-01 0.00139318 0.00036844 0.00291652 0.00090686 0.0439345 ---- 438 0 0 F T 3.29D+00 0.00132645 0.00040232 0.02786823 0.00809779 0.0439342 ---- 439 0 0 F F 3.15D-01 0.00132645 0.00040232 0.00877992 0.00255122 0.0439065 ---- 440 0 0 F T 4.21D+00 0.00125958 0.00040467 0.03803730 0.01064901 0.0439048 ---- 441 0 0 F F -3.62D-01 0.00125958 0.00040467 0.01377774 0.00385725 0.0438923 ---- 442 0 0 F T 5.28D+00 0.00097719 0.00028692 0.02444044 0.00679176 0.0438863 ---- 443 0 0 F F -2.67D-01 0.00097719 0.00028692 0.00653231 0.00181526 0.0438747 ---- 444 0 0 F T 3.89D+00 0.00084782 0.00028294 0.01828305 0.00497650 0.0438729 ---- 445 0 0 F F 7.52D-01 0.00084782 0.00028294 0.01374136 0.00374029 0.0438543 ---- 446 0 0 F T 5.09D+00 0.00111178 0.00032368 0.03303915 0.00871678 0.0438501 ---- 447 0 0 T F 4.86D-01 0.00111178 0.00032368 0.01605932 0.00423696 0.0438513 ---- 448 0 0 F T 4.71D+00 0.00064294 0.00023032 0.01627974 0.00423696 0.0438392 ---- 449 0 0 F F 3.37D-01 0.00064294 0.00023032 0.00548401 0.00142727 0.0438260 ---- 450 0 0 F T 3.79D+00 0.00101936 0.00029405 0.02190566 0.00566423 0.0438251 ---- 451 0 0 F T 4.74D+00 0.00075651 0.00026076 0.02203224 0.00566423 0.0438114 ---- 452 0 0 F F -3.02D-01 0.00075651 0.00026076 0.00665412 0.00171070 0.0438037 ---- 453 0 0 F T 3.51D+00 0.00093023 0.00024958 0.01537385 0.00395353 0.0438019 ---- 454 0 0 F F 5.39D-01 0.00093023 0.00024958 0.00828192 0.00212977 0.0437895 ---- 455 0 0 F T 3.70D+00 0.00124103 0.00029910 0.02351889 0.00608331 0.0437878 ---- 456 0 0 F F -2.74D-01 0.00124103 0.00029910 0.00644581 0.00166725 0.0437791 ---- 457 0 0 F T 3.89D+00 0.00088752 0.00024502 0.01636357 0.00441606 0.0437777 ---- 458 0 0 F F 4.15D-01 0.00088752 0.00024502 0.00678787 0.00183185 0.0437650 ---- 459 0 0 F T 4.07D+00 0.00080425 0.00028189 0.02164689 0.00624791 0.0437638 ---- 460 0 0 F F -9.15D-02 0.00080425 0.00028189 0.00198037 0.00057159 0.0437516 ---- 461 0 0 F T 3.85D+00 0.00061633 0.00027374 0.01820372 0.00567632 0.0437515 ---- 462 0 0 F F 1.82D-01 0.00061633 0.00027374 0.00332038 0.00103537 0.0437375 ---- 463 0 0 F T 4.43D+00 0.00075103 0.00027585 0.01890271 0.00671169 0.0437371 ---- 464 0 0 F F -1.14D-01 0.00075103 0.00027585 0.00215065 0.00076362 0.0437248 ---- 465 0 0 F T 4.59D+00 0.00068646 0.00025307 0.01579852 0.00594807 0.0437246 ---- 466 0 0 F F -1.65D-01 0.00068646 0.00025307 0.00260169 0.00097952 0.0437147 ---- 467 0 0 F T 3.48D+00 0.00090059 0.00026340 0.01219242 0.00496854 0.0437143 ---- 468 0 0 F F 3.41D-01 0.00090059 0.00026340 0.00415165 0.00169184 0.0437016 ---- 469 0 0 F T 5.74D+00 0.00083050 0.00023425 0.01663839 0.00666039 0.0437007 ---- 470 0 0 T F 4.96D-01 0.00083050 0.00023425 0.00825577 0.00330480 0.0437009 ---- 471 0 0 F T 3.75D+00 0.00071756 0.00020123 0.00824180 0.00330480 0.0436941 ---- 472 0 0 F F 3.85D-01 0.00071756 0.00020123 0.00317057 0.00127134 0.0436860 ---- 473 0 0 F T 3.03D+00 0.00095083 0.00026124 0.01136513 0.00457614 0.0436853 ---- 474 0 0 F F 7.88D-02 0.00095083 0.00026124 0.00089555 0.00036059 0.0436760 ---- 475 0 0 F T 6.14D+00 0.00056142 0.00018783 0.01304233 0.00493673 0.0436759 ---- 476 0 0 F F -1.86D-01 0.00056142 0.00018783 0.00242054 0.00091621 0.0436689 ---- 477 0 0 F T 3.08D+00 0.00065242 0.00023728 0.01069075 0.00402052 0.0436685 ---- 478 0 0 F F 1.82D-01 0.00065242 0.00023728 0.00194396 0.00073108 0.0436601 ---- 479 0 0 F T 4.58D+00 0.00070191 0.00020900 0.01327502 0.00475160 0.0436599 ---- 480 0 0 F F -6.73D-02 0.00070191 0.00020900 0.00089300 0.00031963 0.0436521 ---- 481 0 0 F T 3.95D+00 0.00065295 0.00021528 0.01277733 0.00443196 0.0436521 ---- 482 0 0 F F 1.46D-01 0.00065295 0.00021528 0.00186564 0.00064712 0.0436434 ---- 483 0 0 F T 4.00D+00 0.00085047 0.00022711 0.01451165 0.00507908 0.0436433 ---- 484 0 0 F F -3.53D-01 0.00085047 0.00022711 0.00512366 0.00179328 0.0436393 ---- 485 0 0 F T 4.24D+00 0.00057737 0.00017494 0.00844951 0.00328580 0.0436377 ---- 486 0 0 F F 4.23D-01 0.00057737 0.00017494 0.00357340 0.00138960 0.0436306 ---- 487 0 0 F T 3.27D+00 0.00088614 0.00023600 0.01170505 0.00467540 0.0436299 ---- 488 0 0 F F -1.23D-01 0.00088614 0.00023600 0.00144046 0.00057537 0.0436233 ---- 489 0 0 F T 6.03D+00 0.00047928 0.00016023 0.01040364 0.00410003 0.0436232 ---- 490 0 0 F F -3.25D-01 0.00047928 0.00016023 0.00337758 0.00133109 0.0436198 ---- 491 0 0 F T 4.15D+00 0.00047885 0.00015646 0.00670415 0.00276894 0.0436188 ---- 492 0 0 F F -3.87D-02 0.00047885 0.00015646 0.00025959 0.00010722 0.0436147 ---+ 493 0 0 F T 4.48D+00 0.00045533 0.00014530 0.00602498 0.00266173 0.0436147 ---- 494 0 0 F F -3.45D-01 0.00045533 0.00014530 0.00207948 0.00091868 0.0436128 ---- 495 0 0 F T 6.01D+00 0.00023849 0.00009836 0.00378854 0.00174305 0.0436121 ---- 496 0 0 F F -2.44D-01 0.00023849 0.00009836 0.00092330 0.00042479 0.0436105 ---- 497 0 0 F T 3.77D+00 0.00040579 0.00010548 0.00302984 0.00131825 0.0436103 ---- 498 0 0 F F 1.36D-01 0.00040579 0.00010548 0.00041103 0.00017884 0.0436083 ---- 499 0 0 F T 4.41D+00 0.00034029 0.00010149 0.00376214 0.00149709 0.0436083 ---- 500 0 0 F F -2.78D-01 0.00034029 0.00010149 0.00104730 0.00041676 0.0436071 ---- 501 0 0 F T 4.72D+00 0.00022658 0.00008063 0.00288510 0.00108033 0.0436069 ---- 502 0 0 F F 3.64D-01 0.00022658 0.00008063 0.00104914 0.00039285 0.0436053 ---- 503 0 0 F T 2.70D+00 0.00037281 0.00012292 0.00404121 0.00147319 0.0436051 ---- 504 0 0 F F 3.13D-01 0.00037281 0.00012292 0.00126429 0.00046089 0.0436030 ---- 505 0 0 F T 5.31D+00 0.00026061 0.00009839 0.00508900 0.00193407 0.0436029 ---- 506 0 0 F F -3.92D-01 0.00026061 0.00009839 0.00199626 0.00075868 0.0436021 ---- 507 0 0 F T 3.01D+00 0.00027574 0.00010013 0.00300189 0.00117539 0.0436016 ---- 508 0 0 F F 6.84D-01 0.00027574 0.00010013 0.00205222 0.00080355 0.0435998 ---- 509 0 0 F T 3.43D+00 0.00028401 0.00012048 0.00515921 0.00197894 0.0435994 ---- 510 0 0 F F 9.08D-02 0.00028401 0.00012048 0.00046847 0.00017969 0.0435972 ---- 511 0 0 F T 4.60D+00 0.00031034 0.00010723 0.00591484 0.00215864 0.0435972 ---- 512 0 0 F F 3.66D-02 0.00031034 0.00010723 0.00021639 0.00007897 0.0435949 ---+ 513 0 0 F T 3.68D+00 0.00039670 0.00012088 0.00666050 0.00223761 0.0435948 ---- 514 0 0 F F 3.30D-01 0.00039670 0.00012088 0.00219662 0.00073796 0.0435920 ---- 515 0 0 F T 3.52D+00 0.00037632 0.00014150 0.00942227 0.00297557 0.0435918 ---- 516 0 0 F F 2.74D-01 0.00037632 0.00014150 0.00257955 0.00081463 0.0435882 ---- 517 0 0 F T 3.94D+00 0.00045169 0.00015011 0.01274184 0.00379020 0.0435881 ---- 518 0 0 F F 1.15D-01 0.00045169 0.00015011 0.00147055 0.00043743 0.0435840 ---- 519 0 0 F T 6.50D+00 0.00035562 0.00012229 0.01525276 0.00422763 0.0435839 ---- 520 0 0 F F -1.62D-01 0.00035562 0.00012229 0.00246707 0.00068380 0.0435806 ---- 521 0 0 F T 2.86D+00 0.00053801 0.00016803 0.01300769 0.00354383 0.0435805 ---- 522 0 0 F F 3.21D-01 0.00053801 0.00016803 0.00418124 0.00113914 0.0435763 ---- 523 0 0 F T 5.32D+00 0.00046411 0.00014118 0.01713964 0.00468297 0.0435760 ---- 524 0 0 F F -3.24D-01 0.00046411 0.00014118 0.00554735 0.00151567 0.0435737 ---- 525 0 0 F T 3.71D+00 0.00040042 0.00013816 0.01133044 0.00316730 0.0435730 ---- 526 0 0 F F 1.87D-01 0.00040042 0.00013816 0.00211361 0.00059084 0.0435696 ---- 527 0 0 F T 2.78D+00 0.00065149 0.00017298 0.01306773 0.00375813 0.0435695 ---- 528 0 0 F F 2.57D-01 0.00065149 0.00017298 0.00335407 0.00096459 0.0435653 ---- 529 0 0 F T 7.66D+00 0.00029435 0.00011602 0.01475468 0.00472272 0.0435651 ---- 530 0 0 F F -3.66D-01 0.00029435 0.00011602 0.00540031 0.00172855 0.0435632 ---- 531 0 0 F T 2.29D+00 0.00044031 0.00016809 0.00889387 0.00299418 0.0435623 ---- 532 0 0 F F 1.11D+00 0.00044031 0.00016809 0.00989637 0.00333167 0.0435582 ---- 533 0 0 F T 5.82D+00 0.00038468 0.00015256 0.01775605 0.00632585 0.0435566 ---- 534 0 0 F F -3.76D-01 0.00038468 0.00015256 0.00667928 0.00237959 0.0435543 ---- 535 0 0 F T 3.83D+00 0.00043607 0.00014786 0.01057837 0.00394626 0.0435530 ---- 536 0 0 F F 2.65D-01 0.00043607 0.00014786 0.00280548 0.00104658 0.0435488 ---- 537 0 0 F T 2.99D+00 0.00061676 0.00018764 0.01295434 0.00499284 0.0435486 ---- 538 0 0 F F 1.96D-01 0.00061676 0.00018764 0.00253766 0.00097806 0.0435434 ---- 539 0 0 F T 4.39D+00 0.00047444 0.00016978 0.01539624 0.00597090 0.0435433 ---- 540 0 0 F F 5.50D-02 0.00047444 0.00016978 0.00084645 0.00032827 0.0435377 ---- 541 0 0 F T 3.60D+00 0.00060039 0.00019260 0.01642289 0.00629916 0.0435377 ---- 542 0 0 F F 6.48D-03 0.00060039 0.00019260 0.00010645 0.00004083 0.0435320 --++ 543 0 0 F T 5.44D+00 0.00069686 0.00015636 0.01682071 0.00633999 0.0435320 ---- 544 0 0 F F -3.27D-01 0.00069686 0.00015636 0.00550822 0.00207614 0.0435292 ---- 545 0 0 F T 3.43D+00 0.00046293 0.00016040 0.01164228 0.00426385 0.0435283 ---- 546 0 0 F F 5.48D-01 0.00046293 0.00016040 0.00638243 0.00233749 0.0435232 ---- 547 0 0 F T 5.11D+00 0.00046850 0.00016254 0.01822192 0.00660135 0.0435225 ---- 548 0 0 F F -3.02D-01 0.00046850 0.00016254 0.00550659 0.00199490 0.0435193 ---- 549 0 0 F T 4.42D+00 0.00035685 0.00014502 0.01309404 0.00460644 0.0435186 ---- 550 0 0 F F -1.12D-01 0.00035685 0.00014502 0.00146799 0.00051643 0.0435152 ---- 551 0 0 F T 4.16D+00 0.00032493 0.00014025 0.01173854 0.00409001 0.0435151 ---- 552 0 0 F F 1.64D-01 0.00032493 0.00014025 0.00192561 0.00067093 0.0435112 ---- 553 0 0 F T 3.74D+00 0.00050116 0.00015910 0.01346641 0.00476094 0.0435111 ---- 554 0 0 F F -1.77D-01 0.00050116 0.00015910 0.00238028 0.00084153 0.0435080 ---- 555 0 0 F T 4.20D+00 0.00039790 0.00013554 0.01086905 0.00391941 0.0435078 ---- 556 0 0 F F 3.76D-01 0.00039790 0.00013554 0.00408892 0.00147448 0.0435037 ---- 557 0 0 F T 3.40D+00 0.00046500 0.00017616 0.01515204 0.00539389 0.0435034 ---- 558 0 0 F F -1.43D-01 0.00046500 0.00017616 0.00216054 0.00076912 0.0434997 ---- 559 0 0 F T 4.11D+00 0.00041393 0.00014745 0.01285435 0.00462477 0.0434996 ---- 560 0 0 F F -6.57D-02 0.00041393 0.00014745 0.00084492 0.00030399 0.0434961 ---- 561 0 0 F T 3.87D+00 0.00060208 0.00014616 0.01183417 0.00432078 0.0434961 ---- 562 0 0 F F 7.89D-01 0.00060208 0.00014616 0.00933292 0.00340755 0.0434911 ---- 563 0 0 F T 3.90D+00 0.00056056 0.00019387 0.02088584 0.00772833 0.0434899 ---- 564 0 0 F F -1.80D-01 0.00056056 0.00019387 0.00374977 0.00138752 0.0434850 ---- 565 0 0 F T 3.95D+00 0.00049052 0.00017363 0.01680933 0.00634081 0.0434848 ---- 566 0 0 F F 2.24D-01 0.00049052 0.00017363 0.00376228 0.00141921 0.0434789 ---- 567 0 0 F T 5.00D+00 0.00049573 0.00017033 0.02073193 0.00776002 0.0434787 ---- 568 0 0 F F -1.78D-01 0.00049573 0.00017033 0.00369521 0.00138313 0.0434739 ---- 569 0 0 F T 3.40D+00 0.00057068 0.00018731 0.01732536 0.00637689 0.0434737 ---- 570 0 0 F F 2.82D-01 0.00057068 0.00018731 0.00488612 0.00179842 0.0434676 ---- 571 0 0 F T 3.87D+00 0.00072156 0.00019777 0.02239228 0.00817531 0.0434673 ---- 572 0 0 F F -1.63D-01 0.00072156 0.00019777 0.00365869 0.00133577 0.0434622 ---- 573 0 0 F T 5.16D+00 0.00041390 0.00015526 0.01867092 0.00683954 0.0434620 ---- 574 0 0 F F -2.09D-01 0.00041390 0.00015526 0.00390070 0.00142890 0.0434581 ---- 575 0 0 F T 2.85D+00 0.00049252 0.00018534 0.01510656 0.00541063 0.0434578 ---- 576 0 0 F F 7.38D-01 0.00049252 0.00018534 0.01115436 0.00399509 0.0434520 ---- 577 0 0 F T 5.86D+00 0.00069083 0.00016936 0.02642148 0.00940573 0.0434507 ---- 578 0 0 F F -4.85D-01 0.00069083 0.00016936 0.01282513 0.00456559 0.0434503 ---- 579 0 0 F T 4.22D+00 0.00035951 0.00014275 0.01354678 0.00484013 0.0434470 ---- 580 0 0 F F 5.11D-01 0.00035951 0.00014275 0.00692213 0.00247321 0.0434422 ---- 581 0 0 F T 3.01D+00 0.00050983 0.00020757 0.02054513 0.00731335 0.0434416 ---- 582 0 0 F F 2.49D-01 0.00050983 0.00020757 0.00511317 0.00182011 0.0434351 ---- 583 0 0 F T 6.45D+00 0.00054672 0.00015736 0.02546698 0.00913345 0.0434348 ---- 584 0 0 F F -1.50D-01 0.00054672 0.00015736 0.00381398 0.00136784 0.0434293 ---- 585 0 0 F T 3.15D+00 0.00063068 0.00020723 0.02242208 0.00776561 0.0434291 ---- 586 0 0 F F 9.80D-01 0.00063068 0.00020723 0.02197487 0.00761073 0.0434206 ---- 587 0 0 F T 3.60D+00 0.00078646 0.00027216 0.04543583 0.01537634 0.0434178 ---- 588 0 0 F F -3.28D-01 0.00078646 0.00027216 0.01489676 0.00504134 0.0434121 ---- 589 0 0 F T 4.58D+00 0.00057584 0.00019895 0.03174567 0.01033499 0.0434103 ---- 590 0 0 F F 7.84D-01 0.00057584 0.00019895 0.02488863 0.00810265 0.0433993 ---- 591 0 0 F T 2.95D+00 0.00106593 0.00033214 0.05701081 0.01843764 0.0433966 ---- 592 0 0 F F -6.72D-03 0.00106593 0.00033214 0.00038299 0.00012386 0.0433830 ---- 593 0 0 F T 4.93D+00 0.00073272 0.00026402 0.05736272 0.01831378 0.0433830 ---- 594 0 0 F F -1.02D-01 0.00073272 0.00026402 0.00584090 0.00186478 0.0433702 ---- 595 0 0 F T 4.39D+00 0.00064747 0.00026504 0.05243327 0.01644899 0.0433700 ---- 596 0 0 F F 6.21D-03 0.00064747 0.00026504 0.00032540 0.00010208 0.0433570 ---+ 597 0 0 F T 3.93D+00 0.00091773 0.00027873 0.05346249 0.01655108 0.0433570 ---- 598 0 0 F F -1.42D-02 0.00091773 0.00027873 0.00075968 0.00023518 0.0433443 ---- 599 0 0 F T 4.32D+00 0.00075712 0.00026491 0.05411897 0.01631589 0.0433443 ---- 600 0 0 F F -9.28D-02 0.00075712 0.00026491 0.00502118 0.00151380 0.0433329 ---- 601 0 0 F T 4.81D+00 0.00074072 0.00024129 0.05076359 0.01480210 0.0433328 ---- 602 0 0 F F -3.09D-01 0.00074072 0.00024129 0.01566334 0.00456726 0.0433262 ---- 603 0 0 F T 3.40D+00 0.00069749 0.00023815 0.03571248 0.01023484 0.0433246 ---- 604 0 0 F F 4.24D-01 0.00069749 0.00023815 0.01513210 0.00433671 0.0433141 ---- 605 0 0 F T 4.26D+00 0.00087366 0.00025424 0.05178284 0.01457155 0.0433131 ---- 606 0 0 F F -2.55D-01 0.00087366 0.00025424 0.01319655 0.00371347 0.0433055 ---- 607 0 0 F T 4.23D+00 0.00081218 0.00022056 0.03917418 0.01085808 0.0433045 ---- 608 0 0 F F 2.69D-02 0.00081218 0.00022056 0.00105194 0.00029157 0.0432956 ---- 609 0 0 F T 4.28D+00 0.00049100 0.00022265 0.04050037 0.01114965 0.0432956 ---- 610 0 0 F F 9.68D-02 0.00049100 0.00022265 0.00391914 0.00107893 0.0432859 ---- 611 0 0 F T 4.62D+00 0.00057439 0.00022407 0.04463321 0.01222858 0.0432858 ---- 612 0 0 F F -1.68D-01 0.00057439 0.00022407 0.00750527 0.00205629 0.0432780 ---- 613 0 0 F T 5.03D+00 0.00055216 0.00019468 0.03746068 0.01017229 0.0432777 ---- 614 0 0 F F -1.81D-01 0.00055216 0.00019468 0.00679552 0.00184529 0.0432715 ---- 615 0 0 F T 2.88D+00 0.00069118 0.00023238 0.03045808 0.00832699 0.0432712 ---- 616 0 0 F F 4.33D-01 0.00069118 0.00023238 0.01320173 0.00360925 0.0432627 ---- 617 0 0 F T 5.88D+00 0.00051151 0.00019437 0.04314121 0.01193624 0.0432618 ---- 618 0 0 F F -3.31D-01 0.00051151 0.00019437 0.01427972 0.00395089 0.0432571 ---- 619 0 0 F T 3.04D+00 0.00075016 0.00022099 0.02862997 0.00798535 0.0432556 ---- 620 0 0 F F 2.61D-01 0.00075016 0.00022099 0.00746795 0.00208293 0.0432480 ---- 621 0 0 F T 3.58D+00 0.00072306 0.00022869 0.03555520 0.01006828 0.0432477 ---- 622 0 0 F F 9.93D-02 0.00072306 0.00022869 0.00353006 0.00099962 0.0432391 ---- 623 0 0 F T 5.01D+00 0.00051073 0.00020176 0.03780592 0.01106790 0.0432391 ---- 624 0 0 F T 3.29D+00 0.00065030 0.00024777 0.03719406 0.01106790 0.0432305 ---- 625 0 0 F F -1.54D-02 0.00065030 0.00024777 0.00057391 0.00017078 0.0432221 ---- 626 0 0 F T 5.98D+00 0.00062193 0.00018092 0.03466881 0.01089712 0.0432221 ---- 627 0 0 F F -1.63D-01 0.00062193 0.00018092 0.00563661 0.00177170 0.0432155 ---- 628 0 0 F T 3.00D+00 0.00091311 0.00023318 0.02772172 0.00912541 0.0432153 ---- 629 0 0 F F 9.20D-02 0.00091311 0.00023318 0.00255156 0.00083992 0.0432078 ---- 630 0 0 F T 5.11D+00 0.00069347 0.00018617 0.02880543 0.00996534 0.0432078 ---- 631 0 0 F F -3.45D-01 0.00069347 0.00018617 0.00993550 0.00343722 0.0432043 ---- 632 0 0 F T 4.03D+00 0.00038682 0.00016947 0.01837119 0.00652812 0.0432029 ---- 633 0 0 F F 6.99D-01 0.00038682 0.00016947 0.01284540 0.00456455 0.0431960 ---- 634 0 0 F T 2.84D+00 0.00110444 0.00026276 0.03173379 0.01109267 0.0431947 ---- 635 0 0 F F 3.38D-01 0.00110444 0.00026276 0.01072967 0.00375060 0.0431844 ---- 636 0 0 F T 6.01D+00 0.00061247 0.00020719 0.04376856 0.01484327 0.0431837 ---- 637 0 0 F F -2.36D-01 0.00061247 0.00020719 0.01031798 0.00349915 0.0431762 ---- 638 0 0 F T 2.93D+00 0.00078238 0.00025929 0.03411073 0.01134413 0.0431754 ---- 639 0 0 F F 9.79D-01 0.00078238 0.00025929 0.03340009 0.01110779 0.0431630 ---- 640 0 0 F T 5.24D+00 0.00089112 0.00027377 0.06814871 0.02245191 0.0431590 ---- 641 0 0 F F -4.34D-01 0.00089112 0.00027377 0.02958488 0.00974688 0.0431551 ---- 642 0 0 F T 4.54D+00 0.00064076 0.00022237 0.03952489 0.01270504 0.0431496 ---- 643 0 0 F F 1.01D-01 0.00064076 0.00022237 0.00399795 0.00128512 0.0431393 ---- 644 0 0 F T 3.34D+00 0.00087426 0.00027181 0.04435810 0.01399015 0.0431392 ---- 645 0 0 F F -2.60D-02 0.00087426 0.00027181 0.00115409 0.00036399 0.0431292 ---- 646 0 0 F T 4.65D+00 0.00081428 0.00022618 0.04440890 0.01362616 0.0431292 ---- 647 0 0 F F -2.19D-01 0.00081428 0.00022618 0.00970853 0.00297891 0.0431220 ---- 648 0 0 F T 3.30D+00 0.00070037 0.00023672 0.03559764 0.01064726 0.0431214 ---- 649 0 0 F F 3.37D-01 0.00070037 0.00023672 0.01198448 0.00358456 0.0431116 ---- 650 0 0 F T 4.22D+00 0.00077754 0.00024136 0.04872536 0.01423182 0.0431110 ---- 651 0 0 F F -4.98D-02 0.00077754 0.00024136 0.00242508 0.00070832 0.0431012 ---- 652 0 0 F T 3.68D+00 0.00081134 0.00025188 0.04721962 0.01352349 0.0431012 ---- 653 0 0 F F 1.45D-01 0.00081134 0.00025188 0.00686844 0.00196709 0.0430901 ---- 654 0 0 F T 7.10D+00 0.00053772 0.00019384 0.05528927 0.01549058 0.0430899 ---- 655 0 0 T F 4.85D-01 0.00053772 0.00019384 0.02683679 0.00751895 0.0430906 ---- 656 0 0 F T 2.86D+00 0.00057633 0.00021272 0.02738125 0.00751895 0.0430845 ---- 657 0 0 F F 4.99D-01 0.00057633 0.00021272 0.01367014 0.00375385 0.0430772 ---- 658 0 0 F T 5.18D+00 0.00062560 0.00019345 0.04112574 0.01127281 0.0430763 ---- 659 0 0 F F -3.25D-01 0.00062560 0.00019345 0.01336626 0.00366377 0.0430721 ---- 660 0 0 F T 5.05D+00 0.00051089 0.00016012 0.02753751 0.00760904 0.0430708 ---- 661 0 0 F F -1.40D-01 0.00051089 0.00016012 0.00385548 0.00106533 0.0430663 ---- 662 0 0 F T 2.47D+00 0.00073163 0.00021166 0.02354797 0.00654371 0.0430662 ---- 663 0 0 F F 1.00D+00 0.00073163 0.00021166 0.02355761 0.00654638 0.0430592 ---- 664 0 0 F T 5.80D+00 0.00064780 0.00019512 0.04679435 0.01309009 0.0430568 ---- 665 0 0 F F -3.66D-01 0.00064780 0.00019512 0.01714969 0.00479740 0.0430529 ---- 666 0 0 F T 4.19D+00 0.00062138 0.00018257 0.02927886 0.00829269 0.0430510 ---- 667 0 0 F F -4.07D-02 0.00062138 0.00018257 0.00119242 0.00033773 0.0430453 ---- 668 0 0 F T 3.51D+00 0.00065662 0.00019541 0.02786195 0.00795496 0.0430453 ---- 669 0 0 F F 3.97D-01 0.00065662 0.00019541 0.01105433 0.00315616 0.0430381 ---- 670 0 0 F T 5.98D+00 0.00060067 0.00017658 0.03861118 0.01111112 0.0430375 ---- 671 0 0 T F 4.58D-01 0.00060067 0.00017658 0.01769655 0.00509253 0.0430389 ---- 672 0 0 F T 4.30D+00 0.00045324 0.00014026 0.01729510 0.00509253 0.0430339 ---- 673 0 0 F F 4.69D-01 0.00045324 0.00014026 0.00811731 0.00239014 0.0430292 ---- 674 0 0 F T 4.13D+00 0.00052861 0.00017268 0.02521462 0.00748267 0.0430287 ---- 675 0 0 F F -3.27D-01 0.00052861 0.00017268 0.00823784 0.00244465 0.0430260 ---- 676 0 0 F T 5.37D+00 0.00033023 0.00012367 0.01655540 0.00503801 0.0430252 ---- 677 0 0 F F -2.99D-01 0.00033023 0.00012367 0.00494551 0.00150498 0.0430232 ---- 678 0 0 F T 2.82D+00 0.00043509 0.00014248 0.01135486 0.00353303 0.0430228 ---- 679 0 0 F F 5.19D-01 0.00043509 0.00014248 0.00589328 0.00183368 0.0430196 ---- 680 0 0 F T 4.72D+00 0.00053680 0.00013517 0.01707488 0.00536672 0.0430191 ---- 681 0 0 F F -2.71D-01 0.00053680 0.00013517 0.00462450 0.00145350 0.0430168 ---- 682 0 0 F T 4.42D+00 0.00035575 0.00011892 0.01214552 0.00391321 0.0430165 ---- 683 0 0 F F -5.77D-02 0.00035575 0.00011892 0.00070098 0.00022585 0.0430140 ---- 684 0 0 F T 3.58D+00 0.00037234 0.00012786 0.01130805 0.00368736 0.0430140 ---- 685 0 0 F F 1.55D-01 0.00037234 0.00012786 0.00174879 0.00057025 0.0430112 ---- 686 0 0 F T 4.41D+00 0.00032247 0.00012318 0.01341483 0.00425761 0.0430112 ---- 687 0 0 F F 1.74D-01 0.00032247 0.00012318 0.00233647 0.00074155 0.0430079 ---- 688 0 0 F T 3.42D+00 0.00056688 0.00015108 0.01562069 0.00499917 0.0430079 ---- 689 0 0 F F -2.00D-01 0.00056688 0.00015108 0.00312664 0.00100063 0.0430054 ---- 690 0 0 F T 5.43D+00 0.00032500 0.00010661 0.01232779 0.00399853 0.0430052 ---- 691 0 0 F F -7.55D-02 0.00032500 0.00010661 0.00093103 0.00030198 0.0430029 ---- 692 0 0 F T 3.14D+00 0.00038241 0.00013442 0.01140086 0.00369655 0.0430029 ---- 693 0 0 F F 2.35D-01 0.00038241 0.00013442 0.00267374 0.00086692 0.0430000 ---- 694 0 0 F T 4.51D+00 0.00038199 0.00012419 0.01368228 0.00456347 0.0429999 ---- 695 0 0 F F -1.86D-01 0.00038199 0.00012419 0.00255008 0.00085053 0.0429977 ---- 696 0 0 F T 4.92D+00 0.00031328 0.00010665 0.01100226 0.00371294 0.0429975 ---- 697 0 0 F F 1.13D-01 0.00031328 0.00010665 0.00124331 0.00041958 0.0429949 ---- 698 0 0 F T 3.96D+00 0.00031628 0.00012476 0.01226312 0.00413252 0.0429949 ---- 699 0 0 F F -2.25D-01 0.00031628 0.00012476 0.00275436 0.00092818 0.0429931 ---- 700 0 0 F T 4.86D+00 0.00032744 0.00009846 0.00955003 0.00320433 0.0429929 ---- 701 0 0 F F 1.50D-01 0.00032744 0.00009846 0.00143566 0.00048171 0.0429907 ---- 702 0 0 F T 4.98D+00 0.00032592 0.00010383 0.01104629 0.00368604 0.0429906 ---- 703 0 0 F F -3.26D-01 0.00032592 0.00010383 0.00360043 0.00120143 0.0429895 ---- 704 0 0 F T 4.54D+00 0.00027219 0.00008873 0.00760001 0.00248461 0.0429891 ---- 705 0 0 F F -1.18D-01 0.00027219 0.00008873 0.00089561 0.00029280 0.0429878 ---- 706 0 0 F T 3.15D+00 0.00029073 0.00009963 0.00679339 0.00219182 0.0429878 ---- 707 0 0 F F 2.06D-01 0.00029073 0.00009963 0.00139654 0.00045058 0.0429862 ---- 708 0 0 F T 5.95D+00 0.00024034 0.00007903 0.00862126 0.00264240 0.0429862 ---- 709 0 0 F F -4.45D-01 0.00024034 0.00007903 0.00383601 0.00117573 0.0429859 ---- 710 0 0 F T 3.04D+00 0.00026878 0.00008180 0.00510087 0.00146667 0.0429853 ---- 711 0 0 F F 8.54D-01 0.00026878 0.00008180 0.00435408 0.00125194 0.0429841 ---- 712 0 0 F T 3.81D+00 0.00030289 0.00009889 0.00969124 0.00271861 0.0429838 ---- 713 0 0 F F -1.77D-01 0.00030289 0.00009889 0.00171527 0.00048117 0.0429825 ---- 714 0 0 F T 5.53D+00 0.00018167 0.00007383 0.00844341 0.00223744 0.0429825 ---- 715 0 0 F F -1.02D-01 0.00018167 0.00007383 0.00086392 0.00022893 0.0429813 ---- 716 0 0 F T 2.75D+00 0.00028106 0.00009870 0.00765446 0.00200851 0.0429813 ---- 717 0 0 F F 4.04D-01 0.00028106 0.00009870 0.00309133 0.00081116 0.0429799 ---- 718 0 0 F T 4.83D+00 0.00026366 0.00008778 0.01075097 0.00281966 0.0429797 ---- 719 0 0 F F -2.29D-01 0.00026366 0.00008778 0.00246431 0.00064632 0.0429786 ---- 720 0 0 F T 3.79D+00 0.00025947 0.00008654 0.00810543 0.00217335 0.0429785 ---- 721 0 0 F T 2.89D+00 0.00031569 0.00009842 0.00792234 0.00217335 0.0429774 ---- 722 0 0 F F 7.18D-01 0.00031569 0.00009842 0.00569015 0.00156099 0.0429757 ---- 723 0 0 F T 6.43D+00 0.00030416 0.00008692 0.01344558 0.00373433 0.0429754 ---- 724 0 0 F F -4.54D-01 0.00030416 0.00008692 0.00610923 0.00169676 0.0429750 ---- 725 0 0 F T 4.59D+00 0.00021128 0.00007517 0.00719200 0.00203757 0.0429742 ---- 726 0 0 F F -7.42D-02 0.00021128 0.00007517 0.00053340 0.00015112 0.0429732 ---- 727 0 0 F T 3.61D+00 0.00028374 0.00008103 0.00669438 0.00188646 0.0429732 ---- 728 0 0 F F 5.19D-02 0.00028374 0.00008103 0.00034776 0.00009800 0.0429722 ---+ 729 0 0 F T 6.49D+00 0.00016265 0.00006138 0.00702743 0.00198445 0.0429722 ---- 730 0 0 F F -3.87D-01 0.00016265 0.00006138 0.00272252 0.00076880 0.0429718 ---- 731 0 0 F T 3.04D+00 0.00023491 0.00006971 0.00419455 0.00121565 0.0429716 ---- 732 0 0 F F 5.31D-01 0.00023491 0.00006971 0.00222865 0.00064590 0.0429707 ---- 733 0 0 F T 4.92D+00 0.00025552 0.00006719 0.00639841 0.00186155 0.0429706 ---- 734 0 0 F F -1.10D-01 0.00025552 0.00006719 0.00070241 0.00020436 0.0429698 ---- 735 0 0 F T 3.38D+00 0.00030590 0.00007605 0.00561195 0.00165720 0.0429698 ---- 736 0 0 F F -6.50D-02 0.00030590 0.00007605 0.00036489 0.00010775 0.0429690 ---+ 737 0 0 F T 4.46D+00 0.00014918 0.00006342 0.00504101 0.00154944 0.0429690 ---- 738 0 0 F F 2.59D-02 0.00014918 0.00006342 0.00013052 0.00004012 0.0429682 --++ 739 0 0 F T 3.36D+00 0.00022077 0.00007362 0.00502721 0.00158956 0.0429682 ---- 740 0 0 F F 4.14D-01 0.00022077 0.00007362 0.00208123 0.00065807 0.0429672 ---- 741 0 0 F T 4.74D+00 0.00023916 0.00007321 0.00685742 0.00224763 0.0429672 ---- 742 0 0 F F -4.31D-01 0.00023916 0.00007321 0.00295705 0.00096922 0.0429669 ---- 743 0 0 F T 5.11D+00 0.00014149 0.00005263 0.00406787 0.00127841 0.0429665 ---- 744 0 0 F F 2.92D-01 0.00014149 0.00005263 0.00118634 0.00037283 0.0429658 ---- 745 0 0 F T 3.05D+00 0.00026223 0.00007702 0.00542532 0.00165124 0.0429658 ---- 746 0 0 F F 2.74D-01 0.00026223 0.00007702 0.00148567 0.00045218 0.0429649 ---- 747 0 0 F T 5.51D+00 0.00020035 0.00006427 0.00736381 0.00210342 0.0429648 ---- 748 0 0 T F 4.93D-01 0.00020035 0.00006427 0.00363111 0.00103720 0.0429648 ---- 749 0 0 F T 2.77D+00 0.00015568 0.00006316 0.00383415 0.00103720 0.0429643 ---- 750 0 0 F F 1.38D+00 0.00015568 0.00006316 0.00530782 0.00143585 0.0429636 ---- 751 0 0 F T 5.94D+00 0.00018427 0.00006622 0.00935364 0.00247305 0.0429632 ---- 752 0 0 T F 4.60D-01 0.00018427 0.00006622 0.00430358 0.00113784 0.0429634 ---- 753 0 0 F T 5.01D+00 0.00014070 0.00004832 0.00439500 0.00113784 0.0429627 ---- 754 0 0 F F -2.46D-01 0.00014070 0.00004832 0.00107998 0.00027960 0.0429624 ---- 755 0 0 F T 3.59D+00 0.00015328 0.00004907 0.00327579 0.00085824 0.0429624 ---- 756 0 0 F F 4.05D-01 0.00015328 0.00004907 0.00132729 0.00034774 0.0429619 ---- 757 0 0 F T 6.95D+00 0.00010203 0.00004121 0.00456450 0.00120598 0.0429619 ---- 758 0 0 T F 3.74D-01 0.00010203 0.00004121 0.00170550 0.00045061 0.0429622 ---- 759 0 0 F T 3.71D+00 0.00010472 0.00003381 0.00160457 0.00045061 0.0429617 ---- 760 0 0 F F 5.38D-01 0.00010472 0.00003381 0.00086405 0.00024265 0.0429614 ---- 761 0 0 F T 4.17D+00 0.00015435 0.00003902 0.00236287 0.00069326 0.0429614 ---- 762 0 0 F T 3.04D+00 0.00021135 0.00004460 0.00228170 0.00069326 0.0429611 ---- 763 0 0 F F 1.25D-01 0.00021135 0.00004460 0.00028541 0.00008672 0.0429609 ---+ 764 0 0 F T 5.43D+00 0.00012681 0.00003727 0.00235716 0.00077998 0.0429609 ---- 765 0 0 F F -2.91D-01 0.00012681 0.00003727 0.00068642 0.00022713 0.0429607 ---- 766 0 0 F T 3.91D+00 0.00007822 0.00003589 0.00163081 0.00055284 0.0429606 ---- 767 0 0 F F 1.69D-01 0.00007822 0.00003589 0.00027634 0.00009368 0.0429604 ---+ 768 0 0 F T 3.49D+00 0.00013443 0.00004059 0.00183219 0.00064652 0.0429604 ---- 769 0 0 F T 5.59D+00 0.00008752 0.00003184 0.00189595 0.00064652 0.0429601 ---- 770 0 0 F F -3.43D-01 0.00008752 0.00003184 0.00065059 0.00022185 0.0429600 ---- 771 0 0 F T 3.86D+00 0.00009428 0.00003005 0.00125335 0.00042467 0.0429600 ---- 772 0 0 F F 9.12D-02 0.00009428 0.00003005 0.00011435 0.00003874 0.0429598 --++ 773 0 0 F T 3.93D+00 0.00010428 0.00003079 0.00123439 0.00046341 0.0429598 ---- 774 0 0 F T 3.50D+00 0.00009616 0.00003100 0.00126980 0.00046341 0.0429597 ---- 775 0 0 F F -1.44D-01 0.00009616 0.00003100 0.00018321 0.00006686 0.0429596 ---+ 776 0 0 F T 5.69D+00 0.00007458 0.00002510 0.00117044 0.00039655 0.0429596 -+-- 777 0 0 F F -3.43D-01 0.00007458 0.00002510 0.00040134 0.00013598 0.0429595 -+-- 778 0 0 F T 3.08D+00 0.00008435 0.00002649 0.00082693 0.00026057 0.0429595 -+-- 779 0 0 F F 3.52D-01 0.00008435 0.00002649 0.00029144 0.00009184 0.0429594 -+-+ 780 0 0 F T 4.33D+00 0.00008891 0.00002530 0.00117454 0.00035241 0.0429594 -+-- 781 0 0 F F -2.13D-01 0.00008891 0.00002530 0.00025036 0.00007512 0.0429593 -+-+ 782 0 0 F T 4.02D+00 0.00005881 0.00002263 0.00100876 0.00027729 0.0429593 -+-- 783 0 0 F T 4.17D+00 0.00006795 0.00002125 0.00109358 0.00027729 0.0429592 -+-- 784 0 0 F F 2.04D-01 0.00006795 0.00002125 0.00022348 0.00005667 0.0429591 -+-+ 785 0 0 F T 4.37D+00 0.00007763 0.00002307 0.00131488 0.00033396 0.0429591 -+-- 786 0 0 F T 3.55D+00 0.00007007 0.00002433 0.00132998 0.00033396 0.0429590 -+-- 787 0 0 F F -1.01D-01 0.00007007 0.00002433 0.00013445 0.00003376 0.0429589 -+++ 788 0 0 F T 3.77D+00 0.00007173 0.00002313 0.00119718 0.00030020 0.0429589 -+-- 789 0 0 F F 4.19D-01 0.00007173 0.00002313 0.00050214 0.00012592 0.0429588 -+-- 790 0 0 F T 3.66D+00 0.00007686 0.00002698 0.00164689 0.00042612 0.0429588 -+-- 791 0 0 F T 3.04D+00 0.00010399 0.00002874 0.00162203 0.00042612 0.0429587 -+-- 792 0 0 F F 3.11D-01 0.00010399 0.00002874 0.00050428 0.00013248 0.0429586 -+-- 793 0 0 F T 5.95D+00 0.00007667 0.00002497 0.00207194 0.00055859 0.0429586 -+-- 794 0 0 F F -3.30D-01 0.00007667 0.00002497 0.00068450 0.00018454 0.0429585 -+-- 795 0 0 F T 2.69D+00 0.00009010 0.00002975 0.00133619 0.00037405 0.0429585 -+-- 796 0 0 F F 1.12D+00 0.00009010 0.00002975 0.00149436 0.00041833 0.0429583 -+-- 797 0 0 F T 4.61D+00 0.00009507 0.00003276 0.00268973 0.00079238 0.0429582 ---- 798 0 0 F F -3.38D-01 0.00009507 0.00003276 0.00090814 0.00026753 0.0429581 ---- 799 0 0 F T 5.30D+00 0.00006495 0.00002449 0.00162911 0.00052484 0.0429581 -+-- 800 0 0 F F -2.73D-01 0.00006495 0.00002449 0.00044470 0.00014327 0.0429580 -+-- 801 0 0 F T 2.73D+00 0.00010835 0.00002878 0.00112141 0.00038158 0.0429580 -+-- 802 0 0 F F 4.84D-01 0.00010835 0.00002878 0.00054233 0.00018454 0.0429579 -+-- 803 0 0 F T 6.34D+00 0.00006238 0.00002261 0.00147168 0.00056611 0.0429579 -+-- 804 0 0 T F 4.92D-01 0.00006238 0.00002261 0.00072369 0.00027838 0.0429579 -+-- 805 0 0 F T 3.59D+00 0.00007002 0.00002068 0.00069566 0.00027838 0.0429578 -+-- 806 0 0 F F 5.84D-01 0.00007002 0.00002068 0.00040657 0.00016269 0.0429577 -+-- 807 0 0 F T 4.23D+00 0.00008339 0.00002368 0.00112681 0.00044108 0.0429577 -+-- 808 0 0 F F -2.50D-01 0.00008339 0.00002368 0.00028138 0.00011014 0.0429576 -+-+ 809 0 0 F T 3.94D+00 0.00005049 0.00002091 0.00088947 0.00033093 0.0429576 -+-- 810 0 0 F F 1.99D-01 0.00005049 0.00002091 0.00017689 0.00006581 0.0429575 -+++ 811 0 0 F T 5.05D+00 0.00006707 0.00001988 0.00109067 0.00039675 0.0429575 -+-- 812 0 0 F F -2.52D-01 0.00006707 0.00001988 0.00027495 0.00010002 0.0429575 -+-+ 813 0 0 F T 3.46D+00 0.00006362 0.00002049 0.00085643 0.00029673 0.0429575 -+-- 814 0 0 F F 4.86D-01 0.00006362 0.00002049 0.00041637 0.00014426 0.0429574 -+-- 815 0 0 F T 3.32D+00 0.00009726 0.00002527 0.00136018 0.00044099 0.0429574 -+-- 816 0 0 F F 2.12D-01 0.00009726 0.00002527 0.00028783 0.00009332 0.0429573 -+-+ 817 0 0 F T 5.56D+00 0.00004918 0.00002122 0.00167281 0.00053431 0.0429573 -+-- 818 0 0 F F -2.26D-01 0.00004918 0.00002122 0.00037880 0.00012099 0.0429572 -+-- 819 0 0 F T 2.91D+00 0.00006923 0.00002557 0.00129313 0.00041332 0.0429572 -+-- 820 0 0 F F 7.25D-01 0.00006923 0.00002557 0.00093780 0.00029975 0.0429571 -+-- 821 0 0 F T 5.92D+00 0.00009424 0.00002333 0.00211030 0.00071306 0.0429571 -+-- 822 0 0 F F -4.84D-01 0.00009424 0.00002333 0.00102126 0.00034508 0.0429570 -+-- 823 0 0 F T 2.81D+00 0.00006523 0.00002412 0.00105280 0.00036799 0.0429570 -+-- 824 0 0 F F 5.88D-01 0.00006523 0.00002412 0.00061898 0.00021635 0.0429569 -+-- 825 0 0 F T 4.24D+00 0.00008143 0.00002454 0.00170201 0.00058434 0.0429569 -+-- 826 0 0 F F -6.90D-02 0.00008143 0.00002454 0.00011739 0.00004030 0.0429568 -+++ 827 0 0 F T 5.03D+00 0.00009328 0.00002153 0.00146049 0.00054404 0.0429568 -+-- 828 0 0 F F -4.01D-01 0.00009328 0.00002153 0.00058610 0.00021832 0.0429567 -+-- 829 0 0 F T 3.81D+00 0.00005154 0.00001889 0.00084367 0.00032571 0.0429567 -+-- 830 0 0 F F 1.85D-01 0.00005154 0.00001889 0.00015629 0.00006034 0.0429567 -+++ 831 0 0 F T 4.76D+00 0.00005138 0.00001817 0.00103868 0.00038605 0.0429567 -+-- 832 0 0 F T 2.80D+00 0.00007905 0.00002288 0.00105185 0.00038605 0.0429566 -+-- 833 0 0 F F 1.97D-01 0.00007905 0.00002288 0.00020744 0.00007613 0.0429565 -+-+ 834 0 0 F T 6.89D+00 0.00005569 0.00001898 0.00124124 0.00046219 0.0429565 -+-- 835 0 0 T F 4.75D-01 0.00005569 0.00001898 0.00058927 0.00021942 0.0429565 -+-- 836 0 0 F T 4.24D+00 0.00004329 0.00001592 0.00059034 0.00021942 0.0429565 ++-- 837 0 0 F T 2.55D+00 0.00009029 0.00001983 0.00060209 0.00021942 0.0429564 -+-- 838 0 0 F F 1.13D+00 0.00009029 0.00001983 0.00068110 0.00024821 0.0429564 -+-- 839 0 0 F T 4.88D+00 0.00008135 0.00002275 0.00128492 0.00046763 0.0429564 -+-- 840 0 0 F F -2.76D-01 0.00008135 0.00002275 0.00035418 0.00012890 0.0429563 -+-- 841 0 0 F T 4.08D+00 0.00005814 0.00002029 0.00094475 0.00033873 0.0429563 -+-- 842 0 0 F F 2.75D-01 0.00005814 0.00002029 0.00025997 0.00009321 0.0429562 -+-+ 843 0 0 F T 2.96D+00 0.00007953 0.00002669 0.00123192 0.00043194 0.0429562 -+-- 844 0 0 F F 6.23D-01 0.00007953 0.00002669 0.00076766 0.00026916 0.0429561 -+-- 845 0 0 F T 4.29D+00 0.00007837 0.00002801 0.00203313 0.00070110 0.0429560 -+-- 846 0 0 F F -1.23D-01 0.00007837 0.00002801 0.00024911 0.00008590 0.0429559 -+-+ 847 0 0 F T 3.92D+00 0.00009477 0.00002727 0.00180495 0.00061520 0.0429559 -+-- 848 0 0 F F 2.36D-01 0.00009477 0.00002727 0.00042556 0.00014505 0.0429558 -+-- 849 0 0 F T 3.86D+00 0.00011885 0.00003037 0.00216731 0.00076025 0.0429558 ---- 850 0 0 F F -1.09D-01 0.00011885 0.00003037 0.00023615 0.00008284 0.0429556 ---+ 851 0 0 F T 4.10D+00 0.00009955 0.00002761 0.00185842 0.00067741 0.0429556 -+-- 852 0 0 F F 1.71D-01 0.00009955 0.00002761 0.00031832 0.00011603 0.0429555 -+-+ 853 0 0 F T 4.64D+00 0.00012356 0.00002790 0.00218911 0.00079344 0.0429555 -+-- 854 0 0 F F -4.46D-01 0.00012356 0.00002790 0.00097684 0.00035406 0.0429554 -+-- 855 0 0 F T 4.02D+00 0.00007487 0.00002208 0.00118139 0.00043938 0.0429554 -+-- 856 0 0 F F 2.68D-01 0.00007487 0.00002208 0.00031607 0.00011755 0.0429553 -+-+ 857 0 0 F T 3.11D+00 0.00009739 0.00002809 0.00150953 0.00055694 0.0429553 -+-- 858 0 0 F F 3.93D-01 0.00009739 0.00002809 0.00059372 0.00021905 0.0429552 -+-- 859 0 0 F T 3.96D+00 0.00009186 0.00002919 0.00212193 0.00077599 0.0429551 -+-- 860 0 0 F F -1.95D-01 0.00009186 0.00002919 0.00041466 0.00015164 0.0429550 -+-- 861 0 0 F T 3.97D+00 0.00009695 0.00002598 0.00172654 0.00062435 0.0429550 -+-- 862 0 0 F F 8.79D-01 0.00009695 0.00002598 0.00151830 0.00054904 0.0429549 -+-- 863 0 0 F T 4.86D+00 0.00012249 0.00003205 0.00330944 0.00117339 0.0429548 ---- 864 0 0 F F -4.01D-01 0.00012249 0.00003205 0.00132813 0.00047090 0.0429548 ---- 865 0 0 F T 3.58D+00 0.00007808 0.00002875 0.00206056 0.00070249 0.0429547 -+-- 866 0 0 F F 5.98D-01 0.00007808 0.00002875 0.00123252 0.00042019 0.0429545 -+-- 867 0 0 F T 4.01D+00 0.00011392 0.00003421 0.00339415 0.00112269 0.0429545 ---- 868 0 0 F T 3.58D+00 0.00010822 0.00003590 0.00348493 0.00112269 0.0429543 ---- 869 0 0 F F 2.82D-01 0.00010822 0.00003590 0.00098304 0.00031669 0.0429541 ---- 870 0 0 F T 4.21D+00 0.00010981 0.00003778 0.00441505 0.00143938 0.0429541 ---- 871 0 0 F T 5.08D+00 0.00009047 0.00003436 0.00427033 0.00143938 0.0429538 ---- 872 0 0 F F -3.04D-01 0.00009047 0.00003436 0.00129748 0.00043733 0.0429537 ---- 873 0 0 F T 2.89D+00 0.00010518 0.00003745 0.00293408 0.00100204 0.0429536 ---- 874 0 0 F F 5.85D-01 0.00010518 0.00003745 0.00171745 0.00058654 0.0429534 ---- 875 0 0 F T 5.52D+00 0.00010614 0.00003457 0.00462132 0.00158858 0.0429534 ---- 876 0 0 F F -3.11D-01 0.00010614 0.00003457 0.00143530 0.00049339 0.0429532 ---- 877 0 0 F T 3.12D+00 0.00013996 0.00003806 0.00318024 0.00109520 0.0429532 ---- 878 0 0 F F 4.12D-01 0.00013996 0.00003806 0.00131175 0.00045174 0.0429529 ---- 879 0 0 F T 3.93D+00 0.00014325 0.00004021 0.00450282 0.00154693 0.0429529 ---- 880 0 0 F T 5.62D+00 0.00008734 0.00003338 0.00457975 0.00154693 0.0429526 ---- 881 0 0 T F 4.58D-01 0.00008734 0.00003338 0.00209936 0.00070912 0.0429527 ---- 882 0 0 F T 3.89D+00 0.00008024 0.00002711 0.00212383 0.00070912 0.0429525 -+-- 883 0 0 F F 5.64D-01 0.00008024 0.00002711 0.00119681 0.00039960 0.0429523 -+-- 884 0 0 F T 3.74D+00 0.00014042 0.00003438 0.00333243 0.00110871 0.0429523 ---- 885 0 0 F F -5.36D-02 0.00014042 0.00003438 0.00017847 0.00005938 0.0429521 --++ 886 0 0 F T 5.02D+00 0.00008285 0.00002875 0.00315880 0.00104933 0.0429521 -+-- 887 0 0 F F -3.97D-01 0.00008285 0.00002875 0.00125489 0.00041687 0.0429521 -+-- 888 0 0 F T 2.93D+00 0.00007918 0.00002908 0.00187415 0.00063247 0.0429520 -+-- 889 0 0 F F 1.37D+00 0.00007918 0.00002908 0.00256881 0.00086690 0.0429519 -+-- 890 0 0 F T 3.76D+00 0.00015136 0.00003941 0.00435474 0.00149936 0.0429518 ---- 891 0 0 F F -1.96D-01 0.00015136 0.00003941 0.00085517 0.00029444 0.0429516 ---- 892 0 0 F T 5.66D+00 0.00007356 0.00002868 0.00349576 0.00120492 0.0429516 -+-- 893 0 0 F F -1.24D-01 0.00007356 0.00002868 0.00043446 0.00014975 0.0429514 -+-- 894 0 0 F T 2.43D+00 0.00012431 0.00004084 0.00301568 0.00105517 0.0429514 ---- 895 0 0 F F 1.23D+00 0.00012431 0.00004084 0.00369536 0.00129299 0.0429512 ---- 896 0 0 F T 5.24D+00 0.00011870 0.00004141 0.00679083 0.00234817 0.0429510 ---- 897 0 0 F F -2.02D-01 0.00011870 0.00004141 0.00137158 0.00047427 0.0429508 ---- 898 0 0 F T 3.65D+00 0.00013541 0.00004425 0.00554488 0.00187390 0.0429507 ---- 899 0 0 F T 4.54D+00 0.00011934 0.00003944 0.00567620 0.00187390 0.0429504 ---- 900 0 0 F F -4.14D-02 0.00011934 0.00003944 0.00023479 0.00007751 0.0429502 ---+ 901 0 0 F T 3.94D+00 0.00013379 0.00004164 0.00555062 0.00179638 0.0429502 ---- 902 0 0 F F 1.61D-01 0.00013379 0.00004164 0.00089417 0.00028939 0.0429498 ---- 903 0 0 F T 4.29D+00 0.00012089 0.00004271 0.00654353 0.00208577 0.0429498 ---- 904 0 0 F F -3.68D-01 0.00012089 0.00004271 0.00240790 0.00076753 0.0429497 ---- 905 0 0 F T 6.06D+00 0.00007770 0.00002841 0.00416591 0.00131825 0.0429496 -+-- 906 0 0 F T 2.90D+00 0.00014879 0.00004097 0.00419561 0.00131825 0.0429494 ---- 907 0 0 F F 1.13D-01 0.00014879 0.00004097 0.00047573 0.00014947 0.0429492 ---- 908 0 0 F T 4.55D+00 0.00010096 0.00003454 0.00480624 0.00146772 0.0429492 ---- 909 0 0 F F -6.52D-02 0.00010096 0.00003454 0.00031343 0.00009571 0.0429490 ---+ 910 0 0 F T 3.91D+00 0.00009425 0.00003593 0.00464744 0.00137200 0.0429490 ---- 911 0 0 F T 3.42D+00 0.00011279 0.00003858 0.00482708 0.00137200 0.0429488 ---- 912 0 0 F F 2.66D-01 0.00011279 0.00003858 0.00128210 0.00036441 0.0429485 ---- 913 0 0 F T 3.57D+00 0.00013677 0.00004174 0.00635534 0.00173642 0.0429485 ---- 914 0 0 F F 3.10D-01 0.00013677 0.00004174 0.00197060 0.00053841 0.0429482 ---- 915 0 0 F T 4.15D+00 0.00012704 0.00004465 0.00846188 0.00227483 0.0429481 ---- 916 0 0 F F -3.48D-01 0.00012704 0.00004465 0.00294293 0.00079115 0.0429480 ---- 917 0 0 F T 5.56D+00 0.00009932 0.00003102 0.00568998 0.00148367 0.0429479 ---- 918 0 0 F F 3.92D-02 0.00009932 0.00003102 0.00022277 0.00005809 0.0429477 ---+ 919 0 0 F T 3.59D+00 0.00011544 0.00003932 0.00604379 0.00154176 0.0429477 ---- 920 0 0 F F -1.82D-01 0.00011544 0.00003932 0.00109985 0.00028057 0.0429475 ---- 921 0 0 F T 3.97D+00 0.00011694 0.00003375 0.00499450 0.00126119 0.0429475 ---- 922 0 0 F T 4.88D+00 0.00011215 0.00003043 0.00507565 0.00126119 0.0429473 ---- 923 0 0 F F 9.62D-02 0.00011215 0.00003043 0.00048830 0.00012133 0.0429471 ---- 924 0 0 F T 3.57D+00 0.00010977 0.00003699 0.00565626 0.00138252 0.0429471 ---- 925 0 0 F F -1.93D-01 0.00010977 0.00003699 0.00108980 0.00026637 0.0429469 ---- 926 0 0 F T 5.38D+00 0.00011086 0.00002703 0.00462585 0.00111615 0.0429469 -+-- 927 0 0 F F -1.59D-01 0.00011086 0.00002703 0.00073412 0.00017713 0.0429468 -+-- 928 0 0 F T 3.64D+00 0.00008582 0.00003004 0.00389332 0.00093902 0.0429468 ---- 929 0 0 F F 1.68D-01 0.00008582 0.00003004 0.00065435 0.00015782 0.0429466 ---- 930 0 0 F T 4.22D+00 0.00010373 0.00003007 0.00445074 0.00109684 0.0429466 ---- 931 0 0 F F -3.28D-01 0.00010373 0.00003007 0.00145845 0.00035942 0.0429465 ---- 932 0 0 F T 6.87D+00 0.00006481 0.00001918 0.00275796 0.00073742 0.0429465 -+-- 933 0 0 F F -4.72D-02 0.00006481 0.00001918 0.00013020 0.00003481 0.0429464 -+++ 934 0 0 F T 2.97D+00 0.00010721 0.00002839 0.00256091 0.00070260 0.0429464 -+-- 935 0 0 F F 2.24D-01 0.00010721 0.00002839 0.00057459 0.00015764 0.0429463 -+-- 936 0 0 F T 5.62D+00 0.00006095 0.00002269 0.00311446 0.00086025 0.0429463 -+-- 937 0 0 F F -4.35D-01 0.00006095 0.00002269 0.00135427 0.00037406 0.0429463 -+-- 938 0 0 F T 3.96D+00 0.00006395 0.00002016 0.00176527 0.00048618 0.0429462 -+-- 939 0 0 F F 4.97D-01 0.00006395 0.00002016 0.00087766 0.00024172 0.0429461 -+-- 940 0 0 F T 3.51D+00 0.00009264 0.00002609 0.00260353 0.00072790 0.0429461 -+-- 941 0 0 F F 2.23D-01 0.00009264 0.00002609 0.00058074 0.00016237 0.0429460 -+-- 942 0 0 F T 3.59D+00 0.00010263 0.00002845 0.00309170 0.00089027 0.0429460 -+-- 943 0 0 F F 1.25D-01 0.00010263 0.00002845 0.00038783 0.00011168 0.0429459 -+-+ 944 0 0 F T 3.66D+00 0.00009419 0.00002983 0.00333675 0.00100195 0.0429459 -+-- 945 0 0 F F 9.41D-02 0.00009419 0.00002983 0.00031382 0.00009423 0.0429457 -+-+ 946 0 0 F T 4.55D+00 0.00010172 0.00002789 0.00362322 0.00109618 0.0429457 -+-- 947 0 0 F F 4.59D-02 0.00010172 0.00002789 0.00016618 0.00005028 0.0429456 -+++ 948 0 0 F T 2.92D+00 0.00015743 0.00003552 0.00375234 0.00114646 0.0429456 ---- 949 0 0 F F 3.09D-02 0.00015743 0.00003552 0.00011587 0.00003540 0.0429454 --++ 950 0 0 F T 8.43D+00 0.00006096 0.00002105 0.00365344 0.00118186 0.0429454 -+-- 951 0 0 T F 4.47D-01 0.00006096 0.00002105 0.00163350 0.00052843 0.0429454 -+-- 952 0 0 F T 3.08D+00 0.00006945 0.00002319 0.00158066 0.00052843 0.0429453 -+-- 953 0 0 F F 3.92D-01 0.00006945 0.00002319 0.00062017 0.00020733 0.0429452 -+-- 954 0 0 F T 4.74D+00 0.00005427 0.00002195 0.00219257 0.00073575 0.0429452 -+-- 955 0 0 F F -4.29D-01 0.00005427 0.00002195 0.00094148 0.00031593 0.0429452 -+-- 956 0 0 F T 6.58D+00 0.00003620 0.00001391 0.00128055 0.00041982 0.0429452 ++-- 957 0 0 F F -4.09D-01 0.00003620 0.00001391 0.00052385 0.00017174 0.0429452 ++-- 958 0 0 F T 2.48D+00 0.00006575 0.00001729 0.00079727 0.00024808 0.0429451 -+-- 959 0 0 F F 9.99D-01 0.00006575 0.00001729 0.00079659 0.00024787 0.0429451 -+-- 960 0 0 F T 6.52D+00 0.00003519 0.00001493 0.00166773 0.00049595 0.0429451 ++-- 961 0 0 F F -4.65D-01 0.00003519 0.00001493 0.00077629 0.00023085 0.0429451 ++-- 962 0 0 F T 3.13D+00 0.00005056 0.00001561 0.00090159 0.00026510 0.0429451 -+-- 963 0 0 F F 1.79D-01 0.00005056 0.00001561 0.00016136 0.00004745 0.0429450 -+++ 964 0 0 F T 5.08D+00 0.00004337 0.00001316 0.00109177 0.00031254 0.0429450 ++-- 965 0 0 F F -2.36D-01 0.00004337 0.00001316 0.00025760 0.00007374 0.0429450 ++-+ 966 0 0 F T 3.75D+00 0.00004438 0.00001323 0.00081985 0.00023880 0.0429450 ++-- 967 0 0 F T 5.15D+00 0.00002975 0.00001164 0.00077103 0.00023880 0.0429450 ++-- 968 0 0 F F -3.02D-01 0.00002975 0.00001164 0.00023258 0.00007203 0.0429449 ++-+ 969 0 0 F T 5.05D+00 0.00002704 0.00000884 0.00054554 0.00016677 0.0429449 ++-- 970 0 0 F T 3.13D+00 0.00003093 0.00001146 0.00056330 0.00016677 0.0429449 ++-- 971 0 0 F T 5.02D+00 0.00002845 0.00000932 0.00056991 0.00016677 0.0429449 ++-- 972 0 0 F T 5.00D+00 0.00003303 0.00000848 0.00056485 0.00016677 0.0429449 ++-- 973 0 0 F T 2.57D+00 0.00003441 0.00001152 0.00057997 0.00016677 0.0429449 ++-- 974 0 0 F F 3.40D-01 0.00003441 0.00001152 0.00019716 0.00005669 0.0429448 ++-+ 975 0 0 F T 8.29D+00 0.00002793 0.00000931 0.00077551 0.00022346 0.0429448 ++-- 976 0 0 T F 4.10D-01 0.00002793 0.00000931 0.00031810 0.00009166 0.0429449 ++-+ 977 0 0 F T 3.64D+00 0.00002832 0.00000864 0.00031200 0.00009166 0.0429448 ++-+ 978 0 0 F T 4.38D+00 0.00002845 0.00000718 0.00034130 0.00009166 0.0429448 ++-+ 979 0 0 F T 2.96D+00 0.00002254 0.00000842 0.00035807 0.00009166 0.0429448 ++-+ 980 0 0 F T 6.97D+00 0.00002964 0.00000794 0.00031026 0.00009166 0.0429448 ++-+ 981 0 0 T F 4.04D-01 0.00002964 0.00000794 0.00012522 0.00003699 0.0429448 ++++ 982 0 0 F T 3.89D+00 0.00001446 0.00000577 0.00012846 0.00003699 0.0429448 ==== Largest displacement in micro-iterations: 7.61D+00 Leave Link 103 at Fri Sep 25 14:44:48 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 -0.006040 1.016625 1.273889 2 1 20001034 0.096150 -0.050768 1.074083 3 1 20001034 -1.029455 1.183006 1.612698 4 6 20001001 0.188181 1.776536 -0.053129 5 1 20001034 0.024573 2.842824 0.106659 6 1 20001034 -0.592187 1.432348 -0.733060 7 6 20001001 1.540975 1.567080 -0.763465 8 1 20001034 1.804278 0.508581 -0.746220 9 1 20001034 1.411518 1.864616 -1.805007 10 6 20001001 2.692889 2.398436 -0.172972 11 1 20001034 2.933780 2.010815 0.812570 12 1 20001034 2.375230 3.438528 -0.087219 13 6 20001001 3.961982 2.335413 -1.037573 14 1 20001034 3.701133 2.620828 -2.057604 15 1 20001034 4.325304 1.306918 -1.060042 16 6 20001001 5.103577 3.262246 -0.568683 17 1 20001034 5.912881 3.161969 -1.293056 18 1 20001034 4.769892 4.300680 -0.596578 19 6 20001001 5.681175 2.934214 0.822422 20 1 20001034 5.566669 1.864997 1.006685 21 1 20001034 6.747896 3.162538 0.822997 22 6 20001001 5.023360 3.742489 1.955673 23 1 20001034 5.346389 4.782558 1.894527 24 1 20001034 3.947464 3.736783 1.814255 25 6 20001001 5.371733 3.185945 3.351260 26 1 20001034 5.624094 2.127321 3.278035 27 1 20001034 6.246766 3.711794 3.735138 28 6 20001001 4.210669 3.326051 4.350038 29 1 20001034 4.553785 2.971720 5.322623 30 1 20001034 3.964788 4.383610 4.457797 31 6 20001003 2.993795 2.504294 3.955920 32 6 20001003 2.947287 1.094321 3.799249 33 6 20001003 1.915317 3.275642 3.567969 34 6 20001003 1.923748 0.537733 2.971375 35 1 20001033 3.710631 0.474992 4.209954 36 6 20001003 0.883787 2.719077 2.835366 37 1 20001033 1.895051 4.324192 3.785953 38 6 20001003 0.938462 1.388505 2.421074 39 1 20001033 1.923602 -0.505484 2.734484 40 1 20001033 0.100552 3.367546 2.507709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090731 0.000000 3 H 1.090804 1.754791 0.000000 4 C 1.541480 2.148981 2.147067 0.000000 5 H 2.167571 3.051870 2.476717 1.090536 0.000000 6 H 2.131722 2.437049 2.399158 1.090755 1.753557 7 C 2.616690 2.842805 3.521474 1.542239 2.164281 8 H 2.759746 2.558140 3.748251 2.167914 3.056704 9 H 3.494017 3.699737 4.254838 2.138548 2.556359 10 C 3.359617 3.781111 4.303688 2.583540 2.719482 11 H 3.137479 3.517195 4.127070 2.888362 3.107095 12 H 3.659054 4.326433 4.423684 2.747100 2.432702 13 C 4.777788 5.009752 5.767706 3.939930 4.131576 14 H 5.235976 5.471819 6.157672 4.131777 4.272050 15 H 4.928696 4.927834 5.986013 4.283714 4.713437 16 C 5.877590 6.224875 6.833429 5.160837 5.140845 17 H 6.798921 7.054033 7.781756 6.019055 6.060794 18 H 6.090418 6.600764 6.945014 5.259155 5.013775 19 C 6.018753 6.337662 6.980245 5.681530 5.702440 20 H 5.643246 5.796661 6.658920 5.482624 5.699213 21 H 7.100979 7.391489 8.064079 6.761543 6.768932 22 C 5.761078 6.280398 6.580665 5.592781 5.405194 23 H 6.573883 7.183257 7.327182 6.279860 5.939762 24 H 4.829229 5.452157 5.597511 4.632699 4.370827 25 C 6.159697 6.594970 6.928894 6.359678 6.263968 26 H 6.078541 6.337164 6.923496 6.385049 6.474891 27 H 7.240115 7.685582 7.990176 7.402880 7.255113 28 C 5.707607 6.250124 6.288447 6.161921 5.980232 29 H 6.403643 6.859740 6.937983 7.027493 6.909172 30 H 6.102568 6.788195 6.578823 6.434908 6.068914 31 C 4.290159 4.819718 4.839735 4.947077 4.873161 32 C 3.886596 4.106914 4.539091 4.787369 5.023420 33 C 3.749343 4.538043 4.107784 4.282833 3.967734 34 C 2.614360 2.699290 3.314180 3.700601 4.138467 35 H 4.767336 4.813999 5.451187 5.681157 6.002557 36 C 2.475550 3.375579 2.741336 3.116994 2.863460 37 H 4.567780 5.452574 4.810699 4.913503 4.385242 38 C 1.531801 2.143684 2.137381 2.614415 2.882144 39 H 2.858964 2.510633 3.581892 3.998760 4.660788 40 H 2.657161 3.706775 2.617284 3.016104 2.458892 6 7 8 9 10 6 H 0.000000 7 C 2.137628 0.000000 8 H 2.568377 1.090892 0.000000 9 H 2.313170 1.090915 1.764687 0.000000 10 C 3.469690 1.538422 2.165593 2.142525 0.000000 11 H 3.893076 2.149580 2.441784 3.031562 1.086081 12 H 3.639702 2.157686 3.056936 2.521256 1.090895 13 C 4.652817 2.554750 2.842162 2.704713 1.536914 14 H 4.647526 2.729737 3.127199 2.424459 2.148919 15 H 4.929946 2.812140 2.662968 3.058783 2.154782 16 C 5.984753 3.950147 4.301112 4.136806 2.591172 17 H 6.754338 4.683770 4.921393 4.712482 3.493697 18 H 6.082586 4.233950 4.816355 4.321272 2.848143 19 C 6.635525 4.639542 4.834736 5.126148 3.194953 20 H 6.414468 4.407766 4.366707 5.017060 3.151946 21 H 7.700110 5.672247 5.826259 6.088345 4.244867 22 C 6.640813 4.924746 5.302912 5.542068 3.430554 23 H 7.307175 5.646716 6.147111 6.138742 4.123064 24 H 5.692773 4.140464 4.644413 4.799489 2.704479 25 C 7.438085 5.850333 6.056761 6.634478 4.496286 26 H 7.430614 5.772301 5.779788 6.606976 4.535958 27 H 8.481270 6.854320 7.076641 7.581880 5.443186 28 C 7.245096 6.030685 6.300849 6.917775 4.860221 29 H 8.094565 6.934732 7.103358 7.867822 5.830365 30 H 7.511389 6.408533 6.838527 7.217148 5.196409 31 C 5.999573 5.026098 5.244802 6.008417 4.141196 32 C 5.760553 4.797873 4.723437 5.861709 4.188553 33 C 5.308875 4.671256 5.126517 5.577963 3.920299 34 C 4.566520 3.892956 3.719629 4.983656 3.733727 35 H 6.623003 5.534887 5.310271 6.587620 4.893412 36 C 4.070360 3.835437 4.308289 4.747806 3.525019 37 H 5.913594 5.331440 5.925177 6.127166 4.474168 38 C 3.506190 3.245951 3.399361 4.279044 3.290448 39 H 4.701941 4.083819 3.627378 5.146512 4.180653 40 H 3.837638 4.002135 4.654506 4.751521 3.852978 11 12 13 14 15 11 H 0.000000 12 H 1.777629 0.000000 13 C 2.141400 2.153559 0.000000 14 H 3.032960 2.511786 1.090856 0.000000 15 H 2.436901 3.048432 1.091013 1.763825 0.000000 16 C 2.860412 2.776105 1.543411 2.143630 2.161122 17 H 3.825422 3.747732 2.134121 2.401915 2.452735 18 H 3.255839 2.595604 2.170132 2.469564 3.061874 19 C 2.898438 3.465697 2.602647 3.509035 2.833752 20 H 2.644059 3.722621 2.641080 3.666248 2.474631 21 H 3.984226 4.474916 3.450678 4.227775 3.585822 22 C 2.944779 3.358332 3.473602 4.371819 3.938759 23 H 3.830649 3.815956 4.062304 4.795757 4.674630 24 H 2.238279 2.485253 3.177574 4.036995 3.782670 25 C 3.710726 4.567928 4.687500 5.689119 4.907682 26 H 3.651011 4.857913 4.629297 5.693011 4.602046 27 H 4.733984 5.447374 5.467489 6.420772 5.698175 28 C 3.984215 4.803201 5.483573 6.466440 5.775726 29 H 4.887569 5.850676 6.419285 7.437600 6.600166 30 H 4.469990 4.906837 5.864658 6.754803 6.327919 31 C 3.182416 4.195521 5.089291 6.056103 5.326022 32 C 3.124163 4.574625 5.095563 6.099282 5.055377 33 C 3.198324 3.687608 5.126781 5.938433 5.576952 34 C 2.801888 4.239510 4.843317 5.726170 4.755150 35 H 3.808473 5.388093 5.573230 6.624726 5.370548 36 C 2.965773 3.359094 4.962070 5.646968 5.386319 37 H 3.907900 4.002055 5.611939 6.349059 6.204333 38 C 2.637394 3.543787 4.690474 5.404584 4.857523 39 H 3.323548 4.870442 5.143356 5.991457 4.842665 40 H 3.569510 3.451500 5.342750 5.862070 5.901150 16 17 18 19 20 16 C 0.000000 17 H 1.090754 0.000000 18 H 1.091087 1.757319 0.000000 19 C 1.541557 2.140282 2.170536 0.000000 20 H 2.156048 2.662856 3.022889 1.091004 0.000000 21 H 2.156503 2.274847 2.687575 1.090883 1.764271 22 C 2.570884 3.417966 2.624844 1.539574 2.172726 23 H 2.904774 3.620484 2.601953 2.162837 3.057605 24 H 2.690758 3.721378 2.608924 2.152580 2.603378 25 C 3.929845 4.675797 4.146115 2.560106 2.698136 26 H 4.044284 4.695611 4.523911 2.585415 2.287169 27 H 4.475696 5.069173 4.614293 3.067318 3.364171 28 C 4.999518 5.896521 5.072636 3.841875 3.892484 29 H 5.924033 6.756518 6.070401 4.639421 4.569255 30 H 5.274448 6.193527 5.118767 4.273486 4.562851 31 C 5.049525 6.041965 5.206415 4.150380 3.965649 32 C 5.331821 6.245116 5.738111 4.440816 3.905575 33 C 5.222745 6.294680 5.151965 4.672931 4.677870 34 C 5.483274 6.401966 5.915285 4.947665 4.346552 35 H 5.704775 6.507908 6.233833 4.626683 3.954482 36 C 5.448780 6.521641 5.420472 5.207030 5.099305 37 H 5.512280 6.579518 5.241359 5.004927 5.220418 38 C 5.458730 6.456374 5.680391 5.238151 4.862905 39 H 5.934555 6.751713 6.503580 5.441219 4.677223 40 H 5.874142 6.947751 5.684195 5.845625 5.864228 21 22 23 24 25 21 H 0.000000 22 C 2.143204 0.000000 23 H 2.395175 1.090794 0.000000 24 H 3.025685 1.085165 1.748451 0.000000 25 C 2.878625 1.542325 2.161454 2.166644 0.000000 26 H 2.891680 2.172162 3.006908 2.746654 1.090749 27 H 3.005557 2.159667 2.311939 2.996198 1.090671 28 C 4.347905 2.562591 3.072590 2.582280 1.537940 29 H 5.009707 3.485819 3.957170 3.641647 2.145042 30 H 4.737982 2.791457 2.939104 2.721580 2.153676 31 C 4.933737 3.106967 3.869693 2.648630 2.546537 32 C 5.251688 3.836879 4.794450 3.452993 3.233191 33 C 5.558910 3.532332 4.104078 2.723561 3.464364 34 C 5.897249 4.572713 5.558112 3.958317 4.364166 35 H 5.283878 4.181097 5.156746 4.053979 3.293309 36 C 6.215630 4.353997 5.005791 3.385928 4.541561 37 H 5.803332 3.670780 3.962238 2.906036 3.684004 38 C 6.280969 4.737533 5.588082 3.864806 4.873390 39 H 6.354682 5.316043 6.354871 4.789537 5.088877 40 H 6.860574 4.967833 5.467820 3.926315 5.341340 26 27 28 29 30 26 H 0.000000 27 H 1.762730 0.000000 28 C 2.141009 2.161618 0.000000 29 H 2.457420 2.435981 1.090505 0.000000 30 H 3.039075 2.486162 1.091100 1.757348 0.000000 31 C 2.742282 3.476869 1.520327 2.126013 2.174059 32 C 2.916170 4.212106 2.622998 2.902780 3.505484 33 C 3.893293 4.356561 2.425451 3.183189 2.493936 34 C 4.038984 5.417240 3.860756 4.285995 4.600659 35 H 2.694440 4.139362 2.897965 2.860523 3.924706 36 C 4.797566 5.527805 3.705508 4.440626 3.859471 37 H 4.357751 4.394888 2.583905 3.355503 2.176859 38 C 4.820309 5.941593 4.264073 4.898583 4.719909 39 H 4.573921 6.121805 4.745667 5.070234 5.571309 40 H 5.713237 6.277025 4.504327 5.283152 4.446071 31 32 33 34 35 31 C 0.000000 32 C 1.419413 0.000000 33 C 1.381520 2.424173 0.000000 34 C 2.445750 1.429265 2.802167 0.000000 35 H 2.167131 1.065336 3.388058 2.175078 0.000000 36 C 2.398731 2.797666 1.382218 2.420388 3.862183 37 H 2.132641 3.396976 1.071161 3.873194 4.276968 38 C 2.797344 2.453832 2.414725 1.413306 3.423378 39 H 3.419940 2.177391 3.871909 1.069775 2.516310 40 H 3.348638 3.865169 2.103799 3.398069 4.929217 36 37 38 39 40 36 C 0.000000 37 H 2.121949 0.000000 38 C 1.394649 3.375828 0.000000 39 H 3.389570 4.942892 2.157759 0.000000 40 H 1.068330 2.401938 2.150861 4.286642 0.000000 Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 3.161998 -0.580360 0.172253 2 1 20001034 3.512623 -0.442414 1.195838 3 1 20001034 3.901282 -1.197893 -0.339573 4 6 20001001 3.130504 0.798205 -0.516753 5 1 20001034 2.846821 0.679693 -1.563055 6 1 20001034 4.151244 1.182504 -0.504460 7 6 20001001 2.230619 1.864748 0.139899 8 1 20001034 2.368907 1.845668 1.221822 9 1 20001034 2.560783 2.838619 -0.224328 10 6 20001001 0.736647 1.715186 -0.195392 11 1 20001034 0.357446 0.821135 0.290871 12 1 20001034 0.621052 1.618574 -1.275835 13 6 20001001 -0.093759 2.914458 0.288629 14 1 20001034 0.349999 3.827348 -0.110968 15 1 20001034 -0.042115 2.965590 1.377219 16 6 20001001 -1.574987 2.884752 -0.144037 17 1 20001034 -2.029775 3.809297 0.213914 18 1 20001034 -1.640760 2.891186 -1.233120 19 6 20001001 -2.397671 1.711373 0.424093 20 1 20001034 -1.973795 1.418871 1.385894 21 1 20001034 -3.420145 2.050019 0.596986 22 6 20001001 -2.454253 0.498788 -0.522861 23 1 20001034 -3.089781 0.734873 -1.377377 24 1 20001034 -1.459259 0.308482 -0.911902 25 6 20001001 -2.994910 -0.765647 0.175465 26 1 20001034 -2.818987 -0.702058 1.250054 27 1 20001034 -4.072278 -0.825982 0.016715 28 6 20001001 -2.328630 -2.053901 -0.336131 29 1 20001034 -2.805849 -2.902249 0.155568 30 1 20001034 -2.520555 -2.148440 -1.406050 31 6 20001003 -0.841389 -2.109798 -0.025673 32 6 20001003 -0.251212 -2.084214 1.264974 33 6 20001003 -0.043967 -2.006358 -1.149069 34 6 20001003 1.105204 -1.649070 1.381523 35 1 20001033 -0.831597 -2.292472 2.133722 36 6 20001003 1.290073 -1.664161 -1.031747 37 1 20001033 -0.465797 -2.138351 -2.124786 38 6 20001003 1.842322 -1.357098 0.211547 39 1 20001033 1.548988 -1.504848 2.344162 40 1 20001033 1.852015 -1.538565 -1.931623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5944170 0.5048928 0.3144758 Leave Link 202 at Fri Sep 25 14:44:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri Sep 25 14:44:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 40 primitive gaussians, 40 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 242.2153300660 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:44:49 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 1551.873261400 Non-bonded pair -1551.861357397 Harmonic stretch I 0.003147399 Harmonic bend I 0.010200578 Amber torsion 0.017471138 Improper torsion 0.000221685 Energy per function class: Coulomb 0.003111534 Vanderwaals 0.008792468 Stretching 0.003147399 Bending 0.010200578 Torsion 0.017471138 Out-of-plane 0.000221685 Energy= 0.042944801202 NIter= 0. Dipole moment= -0.044328 0.179381 -0.128503 Leave Link 402 at Fri Sep 25 14:44:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-4.43276533D-02 1.79380688D-01-1.28502606D-01 ***** Axes restored to original set ***** Cartesian Forces: Max 0.018588509 RMS 0.004202986 Leave Link 716 at Fri Sep 25 14:44:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri Sep 25 14:44:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.7794525512 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 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:44:49 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 744 NPtTot= 93780 NUsed= 99409 NTot= 99441 NSgBfM= 102 102 102 102 102 NAtAll= 12 12. Leave Link 302 at Fri Sep 25 14:44:50 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Sep 25 14:44:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.282546443459 Leave Link 401 at Fri Sep 25 14:44:51 2009, MaxMem= 157286400 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 99036 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=14874583. IEnd= 149836 IEndB= 149836 NGot= 157286400 MDV= 143364052 LenX= 143364052 LenY= 143353207 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -224.617245100767 DIIS: error= 1.49D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -224.617245100767 IErMin= 1 ErrMin= 1.49D-01 ErrMax= 1.49D-01 EMaxC= 1.00D-01 BMatC= 2.46D+00 BMatP= 2.46D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=3.95D-02 MaxDP=4.52D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -232.072141496007 Delta-E= -7.454896395240 Rises=F Damp=F DIIS: error= 4.42D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -232.072141496007 IErMin= 2 ErrMin= 4.42D-02 ErrMax= 4.42D-02 EMaxC= 1.00D-01 BMatC= 1.38D-01 BMatP= 2.46D+00 IDIUse=3 WtCom= 5.58D-01 WtEn= 4.42D-01 Coeff-Com: 0.350D-01 0.965D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.195D-01 0.980D+00 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=8.60D-03 MaxDP=1.29D-01 DE=-7.45D+00 OVMax= 1.60D-01 Cycle 3 Pass 0 IDiag 1: E= -232.062494826722 Delta-E= 0.009646669285 Rises=F Damp=F DIIS: error= 3.79D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -232.072141496007 IErMin= 3 ErrMin= 3.79D-02 ErrMax= 3.79D-02 EMaxC= 1.00D-01 BMatC= 1.57D-01 BMatP= 1.38D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.515D+00 0.485D+00 Coeff: 0.000D+00 0.515D+00 0.485D+00 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=5.17D-03 MaxDP=8.85D-02 DE= 9.65D-03 OVMax= 9.19D-02 Cycle 4 Pass 0 IDiag 1: E= -232.231531637643 Delta-E= -0.169036810921 Rises=F Damp=F DIIS: error= 3.52D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.231531637643 IErMin= 4 ErrMin= 3.52D-03 ErrMax= 3.52D-03 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 1.38D-01 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02 Coeff-Com: -0.102D-04 0.110D+00 0.131D+00 0.759D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.983D-05 0.106D+00 0.127D+00 0.767D+00 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=6.80D-04 MaxDP=8.54D-03 DE=-1.69D-01 OVMax= 2.64D-02 Cycle 5 Pass 0 IDiag 1: E= -232.231991042708 Delta-E= -0.000459405065 Rises=F Damp=F DIIS: error= 3.51D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.231991042708 IErMin= 5 ErrMin= 3.51D-03 ErrMax= 3.51D-03 EMaxC= 1.00D-01 BMatC= 8.39D-04 BMatP= 1.41D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.51D-02 Coeff-Com: -0.446D-03 0.334D-01 0.451D-01 0.456D+00 0.466D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.410D+00 0.590D+00 Coeff: -0.430D-03 0.322D-01 0.436D-01 0.455D+00 0.470D+00 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=3.81D-04 MaxDP=5.70D-03 DE=-4.59D-04 OVMax= 1.79D-02 Cycle 6 Pass 0 IDiag 1: E= -232.232905638379 Delta-E= -0.000914595672 Rises=F Damp=F DIIS: error= 9.68D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -232.232905638379 IErMin= 6 ErrMin= 9.68D-04 ErrMax= 9.68D-04 EMaxC= 1.00D-01 BMatC= 7.14D-05 BMatP= 8.39D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.68D-03 Coeff-Com: 0.467D-05 0.127D-04 0.226D-02 0.110D+00 0.258D+00 0.630D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.665D-01 0.933D+00 Coeff: 0.463D-05 0.126D-04 0.224D-02 0.109D+00 0.256D+00 0.632D+00 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=8.94D-05 MaxDP=1.18D-03 DE=-9.15D-04 OVMax= 3.84D-03 Cycle 7 Pass 0 IDiag 1: E= -232.232987314874 Delta-E= -0.000081676495 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -232.232987314874 IErMin= 7 ErrMin= 2.68D-05 ErrMax= 2.68D-05 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 7.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.540D-06-0.203D-03-0.502D-04 0.187D-01 0.475D-01 0.134D+00 Coeff-Com: 0.800D+00 Coeff: 0.540D-06-0.203D-03-0.502D-04 0.187D-01 0.475D-01 0.134D+00 Coeff: 0.800D+00 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=1.19D-04 DE=-8.17D-05 OVMax= 2.28D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -232.232971667963 Delta-E= 0.000015646911 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.232971667963 IErMin= 1 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 8.63D-08 BMatP= 8.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=1.19D-04 DE= 1.56D-05 OVMax= 2.33D-04 Cycle 9 Pass 1 IDiag 1: E= -232.232971623107 Delta-E= 0.000000044856 Rises=F Damp=F DIIS: error= 2.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -232.232971667963 IErMin= 1 ErrMin= 1.87D-05 ErrMax= 2.90D-05 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 8.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.571D+00 0.429D+00 Coeff: 0.571D+00 0.429D+00 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=8.12D-05 DE= 4.49D-08 OVMax= 1.52D-04 Cycle 10 Pass 1 IDiag 1: E= -232.232971764041 Delta-E= -0.000000140934 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.232971764041 IErMin= 3 ErrMin= 2.95D-06 ErrMax= 2.95D-06 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 8.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-02 0.716D-01 0.932D+00 Coeff: -0.354D-02 0.716D-01 0.932D+00 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=4.92D-07 MaxDP=7.92D-06 DE=-1.41D-07 OVMax= 2.16D-05 Cycle 11 Pass 1 IDiag 1: E= -232.232971764769 Delta-E= -0.000000000728 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.232971764769 IErMin= 4 ErrMin= 2.57D-06 ErrMax= 2.57D-06 EMaxC= 1.00D-01 BMatC= 4.13D-10 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.314D-01 0.545D+00 0.439D+00 Coeff: -0.160D-01 0.314D-01 0.545D+00 0.439D+00 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=3.63D-06 DE=-7.28D-10 OVMax= 1.20D-05 Cycle 12 Pass 1 IDiag 1: E= -232.232971765204 Delta-E= -0.000000000435 Rises=F Damp=F DIIS: error= 6.53D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.232971765204 IErMin= 5 ErrMin= 6.53D-07 ErrMax= 6.53D-07 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 4.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.901D-02 0.111D-01 0.222D+00 0.261D+00 0.514D+00 Coeff: -0.901D-02 0.111D-01 0.222D+00 0.261D+00 0.514D+00 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=6.34D-08 MaxDP=8.92D-07 DE=-4.35D-10 OVMax= 2.72D-06 Cycle 13 Pass 1 IDiag 1: E= -232.232971765239 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 5.74D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -232.232971765239 IErMin= 6 ErrMin= 5.74D-08 ErrMax= 5.74D-08 EMaxC= 1.00D-01 BMatC= 5.37D-13 BMatP= 3.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-02 0.259D-02 0.548D-01 0.763D-01 0.187D+00 0.682D+00 Coeff: -0.248D-02 0.259D-02 0.548D-01 0.763D-01 0.187D+00 0.682D+00 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=9.63D-09 MaxDP=1.56D-07 DE=-3.51D-11 OVMax= 2.59D-07 SCF Done: E(RB3LYP) = -232.232971765 A.U. after 13 cycles Convg = 0.9635D-08 -V/T = 2.0101 KE= 2.299015643894D+02 PE=-9.428633300410D+02 EE= 2.779493413351D+02 Leave Link 502 at Fri Sep 25 14:45:16 2009, MaxMem= 157286400 cpu: 24.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Sep 25 14:45:16 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Sep 25 14:45:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri Sep 25 14:45:22 2009, MaxMem= 157286400 cpu: 6.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-3.15542327D-02 1.09885348D-01-3.18745788D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.027805985 RMS 0.005903364 Leave Link 716 at Fri Sep 25 14:45:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri Sep 25 14:45:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.0440764268 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:45:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 427.912791275 Non-bonded pair -427.903697995 Harmonic stretch I 0.002612886 Harmonic bend I 0.002520598 Amber torsion 0.010650931 Improper torsion 0.000221685 Energy per function class: Coulomb 0.003714262 Vanderwaals 0.005379018 Stretching 0.002612886 Bending 0.002520598 Torsion 0.010650931 Out-of-plane 0.000221685 Energy= 0.025099379018 NIter= 0. Dipole moment= -0.032393 0.124266 -0.105187 Leave Link 402 at Fri Sep 25 14:45:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-3.23927485D-02 1.24265823D-01-1.05187386D-01 ***** Axes restored to original set ***** Cartesian Forces: Max 0.021452112 RMS 0.004983755 Leave Link 716 at Fri Sep 25 14:45:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.025099379018 ONIOM: gridpoint 2 method: high system: model energy: -232.232971765239 ONIOM: gridpoint 3 method: low system: real energy: 0.042944801202 ONIOM: extrapolated energy = -232.215126343056 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 6.81519064D-02 7.96492664D-02-1.45511517D-01 ONIOM: Dipole moment (Debye): X= 0.1732 Y= 0.2024 Z= -0.3699 Tot= 0.4558 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri Sep 25 14:45:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Rotating derivatives to standard orientation. Dipole =-4.34891375D-02 1.65000214D-01-5.51897994D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005486591 -0.015493295 0.005914807 2 1 -0.000000456 0.000004234 -0.000000123 3 1 -0.000001803 0.000001923 -0.000001000 4 6 -0.000001801 0.000002388 0.000004697 5 1 -0.000002531 0.000007437 0.000003075 6 1 -0.000000976 -0.000008129 -0.000007949 7 6 0.000003535 -0.000013293 -0.000008620 8 1 0.000003982 -0.000003907 0.000011783 9 1 -0.000002806 0.000001658 -0.000003546 10 6 -0.000000838 -0.000012951 -0.000001470 11 1 0.000004771 0.000001481 0.000006498 12 1 0.000000205 0.000009949 0.000005381 13 6 -0.000005011 -0.000011712 -0.000010162 14 1 -0.000005717 0.000008364 0.000003579 15 1 -0.000005067 0.000004952 0.000000318 16 6 -0.000005761 0.000001503 0.000003952 17 1 0.000014464 -0.000005679 -0.000007025 18 1 0.000004783 0.000003045 0.000003197 19 6 0.000009641 0.000005309 0.000002686 20 1 -0.000001663 -0.000003594 0.000005508 21 1 -0.000006255 -0.000007426 0.000000493 22 6 0.000006384 -0.000004805 -0.000007006 23 1 0.000011666 0.000010164 0.000000176 24 1 -0.000006067 0.000001415 0.000001293 25 6 -0.000008561 0.000005171 0.000005402 26 1 0.000002927 -0.000000767 -0.000000294 27 1 0.000005571 0.000006778 0.000003861 28 6 0.016653075 -0.018038460 0.009729177 29 1 0.000001125 -0.000001851 -0.000000388 30 1 -0.000000509 0.000000285 -0.000000479 31 6 -0.003627267 -0.000260328 0.004943751 32 6 -0.018466725 0.018899143 -0.023049438 33 6 -0.009527133 -0.009723865 -0.003093172 34 6 0.004449541 0.024923891 0.008128624 35 1 0.011590195 -0.009224925 0.002988725 36 6 0.006050818 -0.004847799 0.000144722 37 1 -0.001408831 0.011722828 0.000284047 38 6 -0.001622019 0.007441213 0.001589818 39 1 0.001836993 -0.011705407 -0.001556844 40 1 -0.011428465 0.006305061 -0.006038055 ------------------------------------------------------------------- Cartesian Forces: Max 0.024923891 RMS 0.005780540 Leave Link 716 at Fri Sep 25 14:45:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038879595 RMS 0.010864995 Search for a local minimum. Step number 2 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10865D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.64D-01 DEPred=-1.74D-01 R= 4.39D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9937D-01 Trust test= 4.39D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Generate structures for explicit line search Point E(MM,Real) E(MM,Model) E(QM,Model) E(Total) 1 -1.000 0.80692207 0.02387031 -232.23466393 -231.45161217 2 -0.900 0.52458826 0.02379823 -232.23469602 -231.73390599 3 -0.800 0.61922960 0.02376950 -232.23468262 -231.63922252 4 -0.700 1.03683740 0.02378414 -232.23462402 -231.22157076 5 -0.600 1.86940841 0.02384214 -232.23452049 -230.38895422 6 -0.500 3.64463110 0.02394350 -232.23437232 -228.61368472 7 -0.400 2.48063177 0.02408819 -232.23417980 -229.77763622 8 -0.300 0.90346002 0.02427617 -232.23394320 -231.35475935 9 -0.200 0.38468774 0.02450741 -232.23366280 -231.87348247 10 -0.100 0.12972023 0.02478183 -232.23333890 -232.12840050 11 0.000 0.04294480 0.02509938 -232.23297177 -232.21512634 12 0.100 0.13594665 0.02545997 -232.23256169 -232.12207501 13 0.200 0.42707504 0.02586352 -232.23210895 -231.83089743 14 0.300 0.93395467 0.02630993 -232.23161383 -231.32396909 15 0.400 1.67251902 0.02679909 -232.23107662 -230.58535668 16 0.500 2.65699191 0.02733088 -232.23049759 -229.60083656 17 0.600 3.89995985 0.02790519 -232.22987703 -228.35782236 18 0.700 5.41245548 0.02852187 -232.22921522 -226.84528160 19 0.800 7.20410443 0.02918078 -232.22851244 -225.05358879 20 0.900 9.28331727 0.02988179 -232.22776898 -222.97433350 21 1.000 11.65748708 0.03062472 -232.22698512 -220.60012276 22 1.100 14.33318240 0.03140943 -232.22616114 -217.92438817 23 1.200 17.31637004 0.03223573 -232.22529733 -214.94116302 24 1.300 20.61276310 0.03310346 -232.22439396 -211.64473433 25 1.400 24.22852496 0.03401244 -232.22345133 -208.02893880 26 1.500 28.17192338 0.03496248 -232.22246970 -204.08550880 27 1.600 32.45748971 0.03595339 -232.22144937 -199.79991305 28 1.700 37.11666970 0.03698498 -232.22039062 -195.14070589 29 1.800 42.22450165 0.03805704 -232.21929373 -190.03284912 30 1.900 47.96151677 0.03916938 -232.21815898 -184.29581159 31 2.000 54.73329506 0.04032180 -232.21698666 -177.52401340 Eigenvalues --- 0.01890 0.01969 0.02003 0.02174 0.02245 Eigenvalues --- 0.02339 0.02380 0.02440 0.08444 0.15193 Eigenvalues --- 0.15912 0.15983 0.17542 0.21277 0.22499 Eigenvalues --- 0.24384 0.24740 0.26280 0.29619 0.30617 Eigenvalues --- 0.34020 0.37195 0.37230 0.37565 0.40367 Eigenvalues --- 0.41556 0.44051 0.45770 0.47815 2.08119 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.30716949D-02 EMin= 1.89007791D-02 QM/MM linear search produced a step of -0.00010. Iteration 1 RMS(Cart)= 0.08375098 RMS(Int)= 0.00515442 Iteration 2 RMS(Cart)= 0.00563663 RMS(Int)= 0.00135418 Iteration 3 RMS(Cart)= 0.00001204 RMS(Int)= 0.00135415 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00135415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89468 -0.00405 0.00000 -0.01015 -0.01015 2.88453 R2 2.87300 0.00610 0.00000 0.01986 0.01986 2.89286 R3 2.68230 -0.01778 0.00000 -0.03074 -0.03084 2.65147 R4 2.61070 0.02071 0.00000 0.04055 0.04039 2.65108 R5 2.70092 -0.02456 0.00000 -0.05236 -0.05237 2.64855 R6 2.01319 0.01482 0.00000 0.03508 0.03508 2.04827 R7 2.61201 0.00529 0.00000 0.02843 0.02824 2.64026 R8 2.02420 0.01156 0.00000 0.02938 0.02938 2.05359 R9 3.97560 0.00943 0.00000 0.04631 0.04650 4.02210 R10 2.67076 -0.01382 0.00000 -0.03350 -0.03338 2.63738 R11 2.02158 0.01176 0.00000 0.02930 0.02930 2.05088 R12 2.63551 0.00367 0.00000 0.01393 0.01410 2.64960 R13 2.01885 0.00639 0.00000 0.02715 0.02700 2.04585 A1 2.20403 -0.03267 0.00000 -0.12549 -0.12437 2.07967 A2 1.97778 0.03888 0.00000 0.14203 0.14147 2.11925 A3 2.09214 -0.00636 0.00000 -0.02299 -0.02461 2.06753 A4 2.06489 0.01005 0.00000 0.03848 0.03781 2.10269 A5 2.10767 -0.00395 0.00000 -0.01284 -0.01258 2.09509 A6 2.10603 -0.00582 0.00000 -0.02404 -0.02366 2.08237 A7 2.10204 -0.00444 0.00000 0.00150 0.00017 2.10220 A8 2.09922 0.00421 0.00000 0.01252 0.01323 2.11244 A9 2.08048 0.00026 0.00000 -0.01368 -0.01313 2.06735 A10 2.08330 0.00677 0.00000 0.02187 0.02116 2.10447 A11 2.10379 -0.00543 0.00000 -0.02081 -0.02040 2.08339 A12 2.09522 -0.00128 0.00000 -0.00101 -0.00066 2.09455 A13 2.10872 -0.00358 0.00000 -0.00147 -0.00269 2.10602 A14 2.05474 -0.00042 0.00000 -0.00100 -0.00058 2.05416 A15 2.11383 0.00424 0.00000 0.00298 0.00362 2.11745 A16 2.18379 -0.02303 0.00000 -0.08342 -0.08296 2.10083 A17 2.01520 0.02421 0.00000 0.08737 0.08713 2.10233 A18 2.07828 -0.00109 0.00000 -0.00756 -0.00839 2.06989 D1 -2.73987 -0.00688 -0.00001 -0.06002 -0.06457 -2.80445 D2 0.29945 -0.00411 0.00000 -0.04365 -0.04648 0.25298 D3 0.24597 -0.00468 0.00000 -0.10142 -0.10157 0.14440 D4 -2.99789 -0.00191 0.00001 -0.08506 -0.08347 -3.08136 D5 2.82270 0.00082 0.00000 0.04423 0.04002 2.86271 D6 -0.26061 0.00014 0.00000 0.03782 0.03478 -0.22582 D7 -0.18231 0.00450 0.00000 0.10155 0.10074 -0.08157 D8 3.01758 0.00381 -0.00001 0.09514 0.09550 3.11308 D9 -0.08218 0.00135 0.00000 0.01721 0.01760 -0.06458 D10 3.01458 0.00265 0.00001 0.01867 0.02020 3.03478 D11 -3.12161 -0.00153 0.00000 0.00018 -0.00100 -3.12261 D12 -0.02485 -0.00024 0.00000 0.00164 0.00160 -0.02325 D13 -0.05186 0.00131 0.00001 -0.00931 -0.01022 -0.06208 D14 -3.07828 -0.00133 0.00000 -0.01450 -0.01386 -3.09213 D15 3.03207 0.00212 0.00001 -0.00210 -0.00426 3.02780 D16 0.00565 -0.00052 0.00000 -0.00730 -0.00789 -0.00225 D17 2.87566 0.00384 0.00001 0.03249 0.03502 2.91068 D18 -0.14372 0.00112 0.00000 0.06327 0.06456 -0.07916 D19 -0.22132 0.00266 0.00000 0.03156 0.03291 -0.18841 D20 3.04248 -0.00006 -0.00001 0.06234 0.06246 3.10494 D21 -2.81583 -0.00364 -0.00001 -0.03433 -0.03158 -2.84740 D22 0.21510 -0.00427 0.00000 -0.07332 -0.07280 0.14230 D23 0.20667 -0.00124 0.00000 -0.02923 -0.02811 0.17856 D24 -3.04559 -0.00186 0.00001 -0.06822 -0.06934 -3.11492 Item Value Threshold Converged? Maximum Force 0.038880 0.000450 NO RMS Force 0.010865 0.000300 NO Maximum Displacement 0.324234 0.001800 NO RMS Displacement 0.084136 0.001200 NO Maximum MM Force 0.000014 0.000450 YES RMS MM Force 0.000006 0.000300 YES Predicted change in Energy=-1.315985D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NRF= 0 NRA= 0 NVA= 28 HaveQM=F NVQ= 0 Convergence limit is 0.300E-04 MaxStp= 5000 StMxLn= 1.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00004500 0.00003000 0.00018000 0.00012000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.09870145 0.02048544 0.09870145 0.02048544 0.1079575 ---- 2 0 0 F F 1.83D+00 0.09870145 0.02048544 0.18054656 0.03747236 0.0788890 ---- 3 0 0 F F 8.27D-04 0.09870145 0.02048544 0.00014925 0.00003098 0.0579151 --++ 4 0 0 F T 5.21D+00 0.03782382 0.01000679 0.19716567 0.05798878 0.0579151 ---- 5 0 0 T F 3.32D-01 0.03782382 0.01000679 0.06551525 0.01926882 0.0793270 ---- 6 0 0 F T 4.01D+00 0.01274354 0.00432029 0.06560771 0.01926882 0.0506538 ---- 7 0 0 F F 3.34D-01 0.01274354 0.00432029 0.02192741 0.00644002 0.0467279 ---- 8 0 0 F T 2.10D+00 0.01904699 0.00636725 0.09221265 0.02570884 0.0464662 ---- 9 0 0 F F 8.09D-01 0.01904699 0.00636725 0.07457911 0.02079262 0.0412855 ---- 10 0 0 F F -2.09D-03 0.01904699 0.00636725 0.00015560 0.00004338 0.0399841 --++ 11 0 0 F T 7.13D+00 0.01229569 0.00413311 0.15129229 0.04645808 0.0399841 ---- 12 0 0 T F 2.94D-01 0.01229569 0.00413311 0.04454069 0.01367733 0.0471153 ---- 13 0 0 F T 3.70D+00 0.00681251 0.00261856 0.05664368 0.01367733 0.0384781 ---- 14 0 0 F F -4.09D-02 0.00681251 0.00261856 0.00231805 0.00055972 0.0374577 ---- 15 0 0 F T 3.03D+00 0.00854407 0.00254609 0.06262093 0.01311761 0.0374559 ---- 16 0 0 F F 3.28D-01 0.00854407 0.00254609 0.02051120 0.00429662 0.0364259 ---- 17 0 0 F T 4.84D+00 0.00609722 0.00209143 0.08512718 0.01741423 0.0363590 ---- 18 0 0 F F -4.67D-01 0.00609722 0.00209143 0.03976336 0.00813428 0.0362513 ---- 19 0 0 F T 3.54D+00 0.00556125 0.00159959 0.04120249 0.00927995 0.0358845 ---- 20 0 0 F F 7.43D-01 0.00556125 0.00159959 0.03060866 0.00689392 0.0353409 ---- 21 0 0 F T 5.75D+00 0.00441797 0.00153460 0.05408298 0.01617387 0.0352195 ---- 22 0 0 T F 4.62D-01 0.00441797 0.00153460 0.02498592 0.00747220 0.0353112 ---- 23 0 0 F T 3.85D+00 0.00283442 0.00114524 0.02412751 0.00747220 0.0349573 ---- 24 0 0 F F -2.14D-01 0.00283442 0.00114524 0.00516728 0.00160029 0.0348032 ---- 25 0 0 F T 3.79D+00 0.00308940 0.00091478 0.01902393 0.00587192 0.0347909 ---- 26 0 0 F F -4.46D-02 0.00308940 0.00091478 0.00084785 0.00026170 0.0346640 ---- 27 0 0 F T 3.42D+00 0.00293489 0.00086649 0.01699166 0.00561022 0.0346637 ---- 28 0 0 F F 3.13D-01 0.00293489 0.00086649 0.00531276 0.00175414 0.0345302 ---- 29 0 0 F T 3.06D+00 0.00398801 0.00100153 0.02152653 0.00736436 0.0345222 ---- 30 0 0 F F 6.72D-02 0.00398801 0.00100153 0.00144553 0.00049453 0.0343853 ---- 31 0 0 F T 6.17D+00 0.00197473 0.00067414 0.02332785 0.00785889 0.0343847 ---- 32 0 0 F F -4.02D-01 0.00197473 0.00067414 0.00938494 0.00316168 0.0343462 ---- 33 0 0 F T 2.47D+00 0.00251187 0.00078629 0.01506170 0.00469721 0.0343144 ---- 34 0 0 F F 1.39D+00 0.00251187 0.00078629 0.02088442 0.00651310 0.0342131 ---- 35 0 0 F T 7.38D+00 0.00187532 0.00066541 0.03637379 0.01121031 0.0341616 ---- 36 0 0 T F 4.58D-01 0.00187532 0.00066541 0.01664720 0.00513062 0.0341869 ---- 37 0 0 F T 2.19D+00 0.00258772 0.00080011 0.01704424 0.00513062 0.0340989 ---- 38 0 0 F F 1.33D+00 0.00258772 0.00080011 0.02261843 0.00680855 0.0340062 ---- 39 0 0 F T 5.71D+00 0.00255171 0.00073147 0.03896558 0.01193917 0.0339615 ---- 40 0 0 T F 4.20D-01 0.00255171 0.00073147 0.01635451 0.00501107 0.0340109 ---- 41 0 0 F T 4.60D+00 0.00155751 0.00049918 0.01562893 0.00501107 0.0339076 ---- 42 0 0 F F 2.28D-02 0.00155751 0.00049918 0.00035666 0.00011436 0.0338584 ---+ 43 0 0 F T 3.97D+00 0.00149917 0.00052062 0.01658691 0.00512543 0.0338583 ---- 44 0 0 F F -1.68D-01 0.00149917 0.00052062 0.00279280 0.00086299 0.0338224 ---- 45 0 0 F T 4.09D+00 0.00124158 0.00044421 0.01442938 0.00426244 0.0338208 ---- 46 0 0 F F 7.93D-03 0.00124158 0.00044421 0.00011440 0.00003379 0.0337867 --++ 47 0 0 F T 4.63D+00 0.00141750 0.00039801 0.01407071 0.00429623 0.0337867 ---- 48 0 0 F F -1.03D-01 0.00141750 0.00039801 0.00144663 0.00044170 0.0337594 ---- 49 0 0 F T 4.50D+00 0.00105578 0.00036422 0.01033144 0.00385453 0.0337590 ---- 50 0 0 F F -2.89D-01 0.00105578 0.00036422 0.00298939 0.00111530 0.0337442 ---- 51 0 0 F T 3.13D+00 0.00173620 0.00035260 0.00624064 0.00273923 0.0337412 ---- 52 0 0 F F 3.58D-01 0.00173620 0.00035260 0.00223109 0.00097930 0.0337206 ---- 53 0 0 F T 4.20D+00 0.00120801 0.00034043 0.00767462 0.00371853 0.0337191 ---- 54 0 0 F F -3.95D-01 0.00120801 0.00034043 0.00303149 0.00146883 0.0337120 ---- 55 0 0 F T 3.80D+00 0.00058557 0.00026327 0.00575718 0.00224970 0.0337067 ---- 56 0 0 F F 7.66D-01 0.00058557 0.00026327 0.00441122 0.00172374 0.0336908 ---- 57 0 0 F T 4.07D+00 0.00097034 0.00032828 0.01017536 0.00397344 0.0336871 ---- 58 0 0 F F -1.84D-01 0.00097034 0.00032828 0.00187461 0.00073203 0.0336729 ---- 59 0 0 F T 4.99D+00 0.00071997 0.00025670 0.00872885 0.00324141 0.0336721 ---- 60 0 0 F F -3.47D-01 0.00071997 0.00025670 0.00302664 0.00112393 0.0336656 ---- 61 0 0 F T 3.42D+00 0.00077550 0.00024033 0.00579099 0.00211749 0.0336631 ---- 62 0 0 F F 1.67D-01 0.00077550 0.00024033 0.00096878 0.00035424 0.0336536 ---- 63 0 0 F T 4.80D+00 0.00058457 0.00020958 0.00673680 0.00247172 0.0336534 ---- 64 0 0 F F 1.04D-01 0.00058457 0.00020958 0.00070260 0.00025778 0.0336437 ---- 65 0 0 F T 2.37D+00 0.00115021 0.00030790 0.00769022 0.00272951 0.0336436 ---- 66 0 0 F F 6.20D-01 0.00115021 0.00030790 0.00477177 0.00169366 0.0336305 ---- 67 0 0 F T 6.26D+00 0.00077810 0.00023469 0.01291002 0.00442316 0.0336283 ---- 68 0 0 F F -4.13D-01 0.00077810 0.00023469 0.00532607 0.00182479 0.0336240 ---- 69 0 0 F T 2.68D+00 0.00069324 0.00026911 0.00766428 0.00259838 0.0336198 ---- 70 0 0 F F 9.96D-01 0.00069324 0.00026911 0.00762997 0.00258674 0.0336076 ---- 71 0 0 F T 4.03D+00 0.00117842 0.00030451 0.01520601 0.00518512 0.0336036 ---- 72 0 0 F F -1.61D-01 0.00117842 0.00030451 0.00244279 0.00083297 0.0335909 ---- 73 0 0 F T 4.54D+00 0.00073664 0.00025739 0.01254579 0.00435215 0.0335904 ---- 74 0 0 F F -2.67D-01 0.00073664 0.00025739 0.00334924 0.00116186 0.0335823 ---- 75 0 0 F T 4.73D+00 0.00059460 0.00021068 0.00938495 0.00319029 0.0335811 ---- 76 0 0 F F -9.08D-02 0.00059460 0.00021068 0.00085172 0.00028953 0.0335732 ---- 77 0 0 F T 4.55D+00 0.00067958 0.00019994 0.00797505 0.00290076 0.0335731 ---- 78 0 0 F F -3.83D-01 0.00067958 0.00019994 0.00305238 0.00111024 0.0335702 ---- 79 0 0 F T 4.23D+00 0.00048077 0.00015725 0.00493540 0.00179052 0.0335684 ---- 80 0 0 F F -1.10D-01 0.00048077 0.00015725 0.00054108 0.00019630 0.0335645 ---- 81 0 0 F T 3.19D+00 0.00044189 0.00016582 0.00480622 0.00159422 0.0335645 ---- 82 0 0 F F 1.28D-01 0.00044189 0.00016582 0.00061732 0.00020477 0.0335604 ---- 83 0 0 F T 5.28D+00 0.00041675 0.00013146 0.00586854 0.00179899 0.0335603 ---- 84 0 0 F F -4.50D-01 0.00041675 0.00013146 0.00263898 0.00080897 0.0335596 ---- 85 0 0 F T 5.37D+00 0.00021991 0.00009021 0.00359471 0.00099001 0.0335582 ---- 86 0 0 F F 1.41D-01 0.00021991 0.00009021 0.00050820 0.00013996 0.0335561 ---- 87 0 0 F T 3.09D+00 0.00030290 0.00012326 0.00430392 0.00112998 0.0335561 ---- 88 0 0 F F 2.53D-01 0.00030290 0.00012326 0.00109014 0.00028621 0.0335537 ---- 89 0 0 F T 4.08D+00 0.00036437 0.00011658 0.00572418 0.00141619 0.0335536 ---- 90 0 0 F F 2.32D-01 0.00036437 0.00011658 0.00133017 0.00032909 0.0335509 ---- 91 0 0 F T 3.55D+00 0.00038410 0.00013618 0.00732722 0.00174528 0.0335508 ---- 92 0 0 F F -1.22D-01 0.00038410 0.00013618 0.00089556 0.00021331 0.0335484 ---- 93 0 0 F T 3.30D+00 0.00031240 0.00012971 0.00630988 0.00153197 0.0335483 ---- 94 0 0 F F 7.99D-01 0.00031240 0.00012971 0.00504177 0.00122408 0.0335450 ---- 95 0 0 F T 4.04D+00 0.00054603 0.00015507 0.01109001 0.00275605 0.0335441 ---- 96 0 0 F F -3.69D-01 0.00054603 0.00015507 0.00408986 0.00101640 0.0335424 ---- 97 0 0 F T 5.15D+00 0.00038468 0.00010640 0.00670200 0.00173965 0.0335416 ---- 98 0 0 F F -4.15D-01 0.00038468 0.00010640 0.00277911 0.00072138 0.0335408 ---- 99 0 0 F T 4.77D+00 0.00023781 0.00008121 0.00333914 0.00101827 0.0335401 ---- 100 0 0 F F 1.30D+00 0.00023781 0.00008121 0.00435358 0.00132763 0.0335381 ---- 101 0 0 F T 4.44D+00 0.00052099 0.00012584 0.00772754 0.00234590 0.0335371 ---- 102 0 0 F F -4.69D-01 0.00052099 0.00012584 0.00362662 0.00110096 0.0335367 ---- 103 0 0 F T 6.02D+00 0.00023950 0.00007601 0.00403047 0.00124494 0.0335355 ---- 104 0 0 F T 2.51D+00 0.00037179 0.00011610 0.00400492 0.00124494 0.0335341 ---- 105 0 0 F F 4.20D-01 0.00037179 0.00011610 0.00168311 0.00052320 0.0335322 ---- 106 0 0 F T 5.22D+00 0.00023114 0.00009374 0.00552924 0.00176815 0.0335320 ---- 107 0 0 F F -2.65D-01 0.00023114 0.00009374 0.00146627 0.00046889 0.0335308 ---- 108 0 0 F T 2.51D+00 0.00030595 0.00011435 0.00387010 0.00129926 0.0335306 ---- 109 0 0 F F 1.04D+00 0.00030595 0.00011435 0.00400999 0.00134622 0.0335285 ---- 110 0 0 F T 5.08D+00 0.00037099 0.00011337 0.00759819 0.00264548 0.0335278 ---- 111 0 0 F F -1.46D-01 0.00037099 0.00011337 0.00110771 0.00038567 0.0335255 ---- 112 0 0 F T 4.28D+00 0.00036091 0.00011298 0.00669275 0.00225981 0.0335255 ---- 113 0 0 F F -3.08D-01 0.00036091 0.00011298 0.00206162 0.00069611 0.0335242 ---- 114 0 0 F T 6.15D+00 0.00020004 0.00007661 0.00511955 0.00156370 0.0335239 ---- 115 0 0 F F -4.30D-01 0.00020004 0.00007661 0.00220278 0.00067281 0.0335235 ---- 116 0 0 F T 3.25D+00 0.00031451 0.00007782 0.00307265 0.00089089 0.0335230 ---- 117 0 0 F F 5.63D-01 0.00031451 0.00007782 0.00173110 0.00050192 0.0335219 ---- 118 0 0 F T 3.58D+00 0.00033655 0.00009138 0.00474010 0.00139281 0.0335217 ---- 119 0 0 F F -3.50D-01 0.00033655 0.00009138 0.00165673 0.00048680 0.0335211 ---- 120 0 0 F T 7.89D+00 0.00012293 0.00004738 0.00265613 0.00090600 0.0335209 ---- 121 0 0 F F -1.60D-01 0.00012293 0.00004738 0.00042412 0.00014467 0.0335203 ---- 122 0 0 F T 2.52D+00 0.00023978 0.00007563 0.00197802 0.00076134 0.0335203 ---- 123 0 0 F F 6.55D-01 0.00023978 0.00007563 0.00129570 0.00049871 0.0335194 ---- 124 0 0 F T 4.17D+00 0.00021623 0.00007448 0.00293428 0.00126005 0.0335193 ---- 125 0 0 F F -3.06D-01 0.00021623 0.00007448 0.00089729 0.00038532 0.0335187 ---- 126 0 0 F T 6.70D+00 0.00014679 0.00004727 0.00200116 0.00087473 0.0335186 ---- 127 0 0 F F -2.37D-01 0.00014679 0.00004727 0.00047451 0.00020741 0.0335182 ---- 128 0 0 F T 2.86D+00 0.00018809 0.00006205 0.00144909 0.00066732 0.0335181 ---- 129 0 0 F F 3.85D-01 0.00018809 0.00006205 0.00055721 0.00025660 0.0335175 ---- 130 0 0 F T 5.00D+00 0.00018112 0.00005397 0.00222634 0.00092392 0.0335175 ---- 131 0 0 F F -3.77D-01 0.00018112 0.00005397 0.00083932 0.00034831 0.0335172 ---- 132 0 0 F T 3.63D+00 0.00015551 0.00004881 0.00128095 0.00057560 0.0335171 ---- 133 0 0 F F -1.24D-01 0.00015551 0.00004881 0.00015931 0.00007159 0.0335168 --++ 134 0 0 F T 4.34D+00 0.00011489 0.00004041 0.00108708 0.00050402 0.0335168 ---- 135 0 0 F F 2.38D-01 0.00011489 0.00004041 0.00025925 0.00012020 0.0335164 ---- 136 0 0 F T 2.69D+00 0.00016322 0.00005622 0.00140429 0.00062421 0.0335164 ---- 137 0 0 F F 1.14D+00 0.00016322 0.00005622 0.00159847 0.00071053 0.0335159 ---- 138 0 0 F T 4.43D+00 0.00024799 0.00006338 0.00307485 0.00133474 0.0335156 ---- 139 0 0 F F -1.77D-01 0.00024799 0.00006338 0.00054463 0.00023642 0.0335151 ---- 140 0 0 F T 3.73D+00 0.00020317 0.00006195 0.00258838 0.00109833 0.0335150 ---- 141 0 0 F F 2.68D-01 0.00020317 0.00006195 0.00069391 0.00029445 0.0335143 ---- 142 0 0 F T 3.66D+00 0.00026422 0.00006978 0.00342400 0.00139278 0.0335143 ---- 143 0 0 F F 2.17D-01 0.00026422 0.00006978 0.00074434 0.00030277 0.0335134 ---- 144 0 0 F T 4.24D+00 0.00020289 0.00007102 0.00452316 0.00169555 0.0335134 ---- 145 0 0 F T 3.63D+00 0.00022033 0.00007623 0.00463732 0.00169555 0.0335125 ---- 146 0 0 F F -1.09D-01 0.00022033 0.00007623 0.00050752 0.00018556 0.0335117 ---- 147 0 0 F T 3.60D+00 0.00028759 0.00007189 0.00425108 0.00150999 0.0335117 ---- 148 0 0 F F 4.17D-02 0.00028759 0.00007189 0.00017713 0.00006292 0.0335109 --++ 149 0 0 F T 5.95D+00 0.00018094 0.00005621 0.00459487 0.00157290 0.0335109 ---- 150 0 0 F F -4.28D-01 0.00018094 0.00005621 0.00196547 0.00067281 0.0335107 ---- 151 0 0 F T 2.95D+00 0.00017990 0.00005980 0.00262554 0.00090009 0.0335104 ---- 152 0 0 F F 1.06D+00 0.00017990 0.00005980 0.00279003 0.00095648 0.0335097 ---- 153 0 0 F T 5.17D+00 0.00018172 0.00006435 0.00569557 0.00185657 0.0335095 ---- 154 0 0 F F -3.56D-01 0.00018172 0.00006435 0.00202517 0.00066014 0.0335091 ---- 155 0 0 F T 2.90D+00 0.00018023 0.00006850 0.00385028 0.00119643 0.0335089 ---- 156 0 0 F F 1.04D+00 0.00018023 0.00006850 0.00402126 0.00124956 0.0335081 ---- 157 0 0 F T 6.60D+00 0.00016821 0.00006448 0.00855272 0.00244599 0.0335077 ---- 158 0 0 F F -3.16D-01 0.00016821 0.00006448 0.00270228 0.00077283 0.0335071 ---- 159 0 0 F T 2.57D+00 0.00034365 0.00008508 0.00602744 0.00167317 0.0335070 ---- 160 0 0 F F 6.70D-01 0.00034365 0.00008508 0.00404108 0.00112177 0.0335059 ---- 161 0 0 F T 3.79D+00 0.00028083 0.00009019 0.01018929 0.00279494 0.0335057 ---- 162 0 0 F F -5.99D-02 0.00028083 0.00009019 0.00061036 0.00016742 0.0335044 ---- 163 0 0 F T 5.13D+00 0.00017881 0.00007463 0.00933001 0.00262751 0.0335044 ---- 164 0 0 F F -1.68D-01 0.00017881 0.00007463 0.00156355 0.00044033 0.0335035 ---- 165 0 0 F T 2.86D+00 0.00036778 0.00009079 0.00746173 0.00218719 0.0335034 ---- 166 0 0 F F 4.83D-01 0.00036778 0.00009079 0.00360334 0.00105621 0.0335021 ---- 167 0 0 F T 5.49D+00 0.00024198 0.00007958 0.01081196 0.00324340 0.0335020 ---- 168 0 0 F F -3.66D-01 0.00024198 0.00007958 0.00395589 0.00118670 0.0335013 ---- 169 0 0 F T 3.41D+00 0.00024833 0.00008011 0.00679091 0.00205670 0.0335010 ---- 170 0 0 F F 5.86D-01 0.00024833 0.00008011 0.00398283 0.00120624 0.0334998 ---- 171 0 0 F T 4.53D+00 0.00036954 0.00008736 0.01073858 0.00326294 0.0334996 ---- 172 0 0 F F -3.22D-01 0.00036954 0.00008736 0.00346290 0.00105221 0.0334988 ---- 173 0 0 F T 4.27D+00 0.00024883 0.00007363 0.00725479 0.00221073 0.0334986 ---- 174 0 0 F F -2.36D-01 0.00024883 0.00007363 0.00171180 0.00052163 0.0334979 ---- 175 0 0 F T 4.60D+00 0.00022443 0.00006148 0.00545547 0.00168910 0.0334979 ---- 176 0 0 F F -2.34D-01 0.00022443 0.00006148 0.00127394 0.00039443 0.0334973 ---- 177 0 0 F T 3.27D+00 0.00017649 0.00006346 0.00402049 0.00129467 0.0334973 ---- 178 0 0 F F 7.94D-01 0.00017649 0.00006346 0.00319344 0.00102834 0.0334965 ---- 179 0 0 F T 3.22D+00 0.00025204 0.00008532 0.00714715 0.00232301 0.0334963 ---- 180 0 0 F F 6.63D-01 0.00025204 0.00008532 0.00473619 0.00153939 0.0334949 ---- 181 0 0 F T 1.01D+01 0.00018197 0.00006161 0.01141438 0.00386240 0.0334947 ---- 182 0 0 T F 3.67D-01 0.00018197 0.00006161 0.00418722 0.00141687 0.0334958 ---- 183 0 0 F T 2.37D+00 0.00026022 0.00007691 0.00404532 0.00141687 0.0334941 ---- 184 0 0 F F 1.36D+00 0.00026022 0.00007691 0.00548550 0.00192129 0.0334932 ---- 185 0 0 F T 6.50D+00 0.00024977 0.00007092 0.00941175 0.00333817 0.0334927 ---- 186 0 0 T F 3.56D-01 0.00024977 0.00007092 0.00335053 0.00118837 0.0334938 ---- 187 0 0 F T 3.28D+00 0.00014136 0.00005918 0.00331325 0.00118837 0.0334922 ---- 188 0 0 F F 1.13D+00 0.00014136 0.00005918 0.00372949 0.00133767 0.0334915 ---- 189 0 0 F T 4.61D+00 0.00022532 0.00007248 0.00723110 0.00252603 0.0334912 ---- 190 0 0 F F -4.17D-01 0.00022532 0.00007248 0.00301455 0.00105307 0.0334909 ---- 191 0 0 F T 4.13D+00 0.00016600 0.00005808 0.00435160 0.00147297 0.0334906 ---- 192 0 0 F F 4.59D-01 0.00016600 0.00005808 0.00199901 0.00067664 0.0334898 ---- 193 0 0 F T 5.11D+00 0.00017392 0.00006275 0.00631886 0.00214961 0.0334897 ---- 194 0 0 F F -1.23D-01 0.00017392 0.00006275 0.00077994 0.00026533 0.0334890 ---- 195 0 0 F T 3.56D+00 0.00021332 0.00007008 0.00559828 0.00188428 0.0334890 ---- 196 0 0 F F 1.18D-01 0.00021332 0.00007008 0.00066194 0.00022280 0.0334882 ---- 197 0 0 F T 4.03D+00 0.00018157 0.00006937 0.00632005 0.00210708 0.0334882 ---- 198 0 0 F F -8.38D-02 0.00018157 0.00006937 0.00052973 0.00017661 0.0334874 ---- 199 0 0 F T 3.52D+00 0.00022553 0.00007067 0.00589031 0.00193047 0.0334874 ---- 200 0 0 F F 2.49D-01 0.00022553 0.00007067 0.00146938 0.00048157 0.0334865 ---- 201 0 0 F T 3.88D+00 0.00025525 0.00007501 0.00741279 0.00241204 0.0334865 ---- 202 0 0 F F -1.25D-01 0.00025525 0.00007501 0.00092537 0.00030110 0.0334857 ---- 203 0 0 F T 5.79D+00 0.00017890 0.00005705 0.00646699 0.00211093 0.0334857 ---- 204 0 0 T F 4.03D-01 0.00017890 0.00005705 0.00260398 0.00084998 0.0334861 ---- 205 0 0 F T 4.57D+00 0.00010116 0.00004029 0.00259875 0.00084998 0.0334854 ---- 206 0 0 F F 5.71D-01 0.00010116 0.00004029 0.00148435 0.00048549 0.0334850 ---- 207 0 0 F T 3.01D+00 0.00019307 0.00006197 0.00402335 0.00133547 0.0334849 ---- 208 0 0 F F 3.12D-01 0.00019307 0.00006197 0.00125418 0.00041630 0.0334843 ---- 209 0 0 F T 5.46D+00 0.00012467 0.00005231 0.00508142 0.00175177 0.0334843 ---- 210 0 0 F F -3.64D-01 0.00012467 0.00005231 0.00184735 0.00063686 0.0334840 ---- 211 0 0 F T 3.73D+00 0.00016103 0.00005013 0.00310407 0.00111491 0.0334839 ---- 212 0 0 F F 5.05D-01 0.00016103 0.00005013 0.00156694 0.00056281 0.0334833 ---- 213 0 0 F T 2.58D+00 0.00030709 0.00007370 0.00472768 0.00167773 0.0334833 ---- 214 0 0 F F 7.51D-01 0.00030709 0.00007370 0.00355194 0.00126049 0.0334824 ---- 215 0 0 F T 4.12D+00 0.00033896 0.00007697 0.00816097 0.00293822 0.0334822 ---- 216 0 0 F F -6.12D-02 0.00033896 0.00007697 0.00049929 0.00017976 0.0334813 ---- 217 0 0 F T 4.57D+00 0.00024449 0.00007057 0.00764493 0.00275846 0.0334813 ---- 218 0 0 F F -2.20D-02 0.00024449 0.00007057 0.00016802 0.00006062 0.0334803 --++ 219 0 0 F T 2.71D+00 0.00021683 0.00009039 0.00751393 0.00269783 0.0334803 ---- 220 0 0 F F 2.11D-01 0.00021683 0.00009039 0.00158800 0.00057016 0.0334792 ---- 221 0 0 F T 9.60D+00 0.00016390 0.00005253 0.00885399 0.00326799 0.0334792 ---- 222 0 0 T F 4.61D-01 0.00016390 0.00005253 0.00408275 0.00150694 0.0334794 ---- 223 0 0 F T 4.68D+00 0.00014974 0.00005079 0.00425651 0.00150694 0.0334787 ---- 224 0 0 F F -3.61D-01 0.00014974 0.00005079 0.00153611 0.00054383 0.0334785 ---- 225 0 0 F T 3.67D+00 0.00014743 0.00004550 0.00274073 0.00096311 0.0334784 ---- 226 0 0 F F 6.64D-01 0.00014743 0.00004550 0.00181930 0.00063931 0.0334779 ---- 227 0 0 F T 2.88D+00 0.00026939 0.00006598 0.00450023 0.00160242 0.0334778 ---- 228 0 0 F F -3.18D-02 0.00026939 0.00006598 0.00014301 0.00005092 0.0334773 --++ 229 0 0 F T 6.88D+00 0.00016502 0.00004164 0.00425196 0.00155150 0.0334773 ---- 230 0 0 F F -4.73D-01 0.00016502 0.00004164 0.00201300 0.00073452 0.0334773 ---- 231 0 0 F T 3.38D+00 0.00011244 0.00004279 0.00227891 0.00081697 0.0334771 ---- 232 0 0 F F 7.53D-01 0.00011244 0.00004279 0.00171633 0.00061529 0.0334767 ---- 233 0 0 F T 4.21D+00 0.00019636 0.00005045 0.00398663 0.00143226 0.0334766 ---- 234 0 0 F F 3.53D-02 0.00019636 0.00005045 0.00014073 0.00005056 0.0334761 --++ 235 0 0 F T 3.88D+00 0.00017264 0.00005325 0.00409515 0.00148282 0.0334761 ---- 236 0 0 F F 1.72D-01 0.00017264 0.00005325 0.00070414 0.00025497 0.0334756 ---- 237 0 0 F T 4.36D+00 0.00018292 0.00005409 0.00484080 0.00173779 0.0334756 ---- 238 0 0 F F -3.36D-01 0.00018292 0.00005409 0.00162542 0.00058351 0.0334753 ---- 239 0 0 F T 4.55D+00 0.00010769 0.00004286 0.00321714 0.00115428 0.0334752 ---- 240 0 0 F F 3.67D-01 0.00010769 0.00004286 0.00118088 0.00042369 0.0334748 ---- 241 0 0 F T 2.47D+00 0.00024886 0.00006783 0.00446050 0.00157798 0.0334748 ---- 242 0 0 F F 3.28D-01 0.00024886 0.00006783 0.00146320 0.00051763 0.0334742 ---- 243 0 0 F T 4.83D+00 0.00014001 0.00005554 0.00614209 0.00209561 0.0334741 ---- 244 0 0 F F 2.21D-01 0.00014001 0.00005554 0.00135745 0.00046315 0.0334734 ---- 245 0 0 F T 3.40D+00 0.00021298 0.00007306 0.00778835 0.00255875 0.0334734 ---- 246 0 0 F F 2.20D-01 0.00021298 0.00007306 0.00171423 0.00056319 0.0334725 ---- 247 0 0 F T 4.72D+00 0.00019351 0.00006843 0.01001106 0.00312194 0.0334724 ---- 248 0 0 F F -2.97D-01 0.00019351 0.00006843 0.00296900 0.00092588 0.0334719 ---- 249 0 0 F T 5.01D+00 0.00015299 0.00005549 0.00750249 0.00219606 0.0334718 ---- 250 0 0 F F -8.09D-02 0.00015299 0.00005549 0.00060670 0.00017759 0.0334712 ---- 251 0 0 F T 3.70D+00 0.00018059 0.00006163 0.00690267 0.00201847 0.0334712 ---- 252 0 0 F F -2.88D-01 0.00018059 0.00006163 0.00198652 0.00058090 0.0334708 ---- 253 0 0 F T 8.47D+00 0.00011752 0.00003395 0.00485625 0.00143758 0.0334708 ---- 254 0 0 F F -4.57D-01 0.00011752 0.00003395 0.00221930 0.00065697 0.0334707 ---- 255 0 0 F T 3.07D+00 0.00012752 0.00004130 0.00258875 0.00078061 0.0334705 ---- 256 0 0 F F -7.72D-02 0.00012752 0.00004130 0.00019996 0.00006029 0.0334703 ---+ 257 0 0 F T 5.33D+00 0.00010639 0.00002975 0.00236695 0.00072031 0.0334703 -+-- 258 0 0 F F -2.74D-01 0.00010639 0.00002975 0.00064828 0.00019728 0.0334702 -+-- 259 0 0 F T 3.98D+00 0.00008321 0.00002898 0.00180520 0.00052303 0.0334702 -+-- 260 0 0 F T 3.46D+00 0.00007245 0.00003021 0.00190744 0.00052303 0.0334701 ---- 261 0 0 F F 6.84D-01 0.00007245 0.00003021 0.00130442 0.00035768 0.0334699 ---- 262 0 0 F T 2.47D+00 0.00014533 0.00004733 0.00330943 0.00088070 0.0334699 ---- 263 0 0 F F 2.46D+00 0.00014533 0.00004733 0.00813692 0.00216539 0.0334695 ---- 264 0 0 F T 3.79D+00 0.00023308 0.00006856 0.01161687 0.00304609 0.0334690 ---- 265 0 0 F F -2.13D-01 0.00023308 0.00006856 0.00247116 0.00064797 0.0334685 ---- 266 0 0 F T 4.18D+00 0.00013779 0.00005774 0.00908886 0.00239812 0.0334685 ---- 267 0 0 F F 5.09D-01 0.00013779 0.00005774 0.00462371 0.00121998 0.0334677 ---- 268 0 0 F T 2.10D+00 0.00038249 0.00009985 0.01372207 0.00361811 0.0334676 ---- 269 0 0 F F 1.42D+00 0.00038249 0.00009985 0.01942389 0.00512151 0.0334662 ---- 270 0 0 F T 6.24D+00 0.00025693 0.00008993 0.03306633 0.00873961 0.0334654 ---- 271 0 0 F F -4.57D-01 0.00025693 0.00008993 0.01510143 0.00399139 0.0334651 ---- 272 0 0 F T 3.32D+00 0.00038441 0.00009109 0.01776561 0.00474822 0.0334643 ---- 273 0 0 F F 2.79D-01 0.00038441 0.00009109 0.00495694 0.00132484 0.0334629 ---- 274 0 0 F T 6.26D+00 0.00019752 0.00007512 0.02262731 0.00607307 0.0334628 ---- 275 0 0 F F -3.78D-01 0.00019752 0.00007512 0.00854745 0.00229410 0.0334622 ---- 276 0 0 F T 5.92D+00 0.00024293 0.00006098 0.01402157 0.00377897 0.0334619 ---- 277 0 0 T F 4.30D-01 0.00024293 0.00006098 0.00603543 0.00162662 0.0334622 ---- 278 0 0 F T 3.86D+00 0.00013775 0.00004941 0.00602231 0.00162662 0.0334615 ---- 279 0 0 F F 5.15D-01 0.00013775 0.00004941 0.00310253 0.00083799 0.0334610 ---- 280 0 0 F T 4.31D+00 0.00023221 0.00005734 0.00907360 0.00246461 0.0334609 ---- 281 0 0 F F -1.64D-01 0.00023221 0.00005734 0.00148987 0.00040468 0.0334604 ---- 282 0 0 F T 4.06D+00 0.00021066 0.00005375 0.00747438 0.00205992 0.0334604 ---- 283 0 0 F F -3.49D-01 0.00021066 0.00005375 0.00260835 0.00071885 0.0334602 ---- 284 0 0 F T 4.91D+00 0.00012879 0.00003925 0.00478691 0.00134107 0.0334601 ---- 285 0 0 F F -1.96D-01 0.00012879 0.00003925 0.00093826 0.00026286 0.0334598 ---- 286 0 0 F T 4.05D+00 0.00010449 0.00003854 0.00379666 0.00107821 0.0334598 ---- 287 0 0 F F 2.40D-01 0.00010449 0.00003854 0.00091186 0.00025896 0.0334595 ---- 288 0 0 F T 3.26D+00 0.00014068 0.00004772 0.00476562 0.00133717 0.0334595 ---- 289 0 0 F F 2.80D-01 0.00014068 0.00004772 0.00133626 0.00037494 0.0334591 ---- 290 0 0 F T 6.34D+00 0.00012184 0.00003854 0.00617790 0.00171211 0.0334591 ---- 291 0 0 T F 4.66D-01 0.00012184 0.00003854 0.00288083 0.00079837 0.0334592 ---- 292 0 0 F T 3.24D+00 0.00008860 0.00003662 0.00290420 0.00079837 0.0334589 ---- 293 0 0 F F 6.40D-01 0.00008860 0.00003662 0.00186011 0.00051135 0.0334587 ---- 294 0 0 F T 5.37D+00 0.00009195 0.00003621 0.00464627 0.00130973 0.0334586 ---- 295 0 0 T F 4.99D-01 0.00009195 0.00003621 0.00231932 0.00065379 0.0334586 ---- 296 0 0 F T 4.16D+00 0.00006849 0.00002880 0.00221533 0.00065379 0.0334585 -+-- 297 0 0 F F 3.03D-01 0.00006849 0.00002880 0.00067117 0.00019808 0.0334583 -+-- 298 0 0 F T 3.46D+00 0.00012165 0.00003588 0.00281421 0.00085186 0.0334583 ---- 299 0 0 F F -1.50D-01 0.00012165 0.00003588 0.00042245 0.00012788 0.0334581 ---- 300 0 0 F T 4.96D+00 0.00010618 0.00002737 0.00231817 0.00072399 0.0334581 -+-- 301 0 0 F F -3.11D-01 0.00010618 0.00002737 0.00072188 0.00022545 0.0334580 -+-- 302 0 0 F T 4.55D+00 0.00009072 0.00002344 0.00154794 0.00049854 0.0334580 -+-- 303 0 0 F F 2.74D-01 0.00009072 0.00002344 0.00042461 0.00013675 0.0334579 -+-- 304 0 0 F T 5.54D+00 0.00005853 0.00002372 0.00189787 0.00063529 0.0334579 -+-- 305 0 0 F F -4.66D-01 0.00005853 0.00002372 0.00088483 0.00029619 0.0334579 -+-- 306 0 0 F T 3.86D+00 0.00006072 0.00002047 0.00098382 0.00033910 0.0334578 -+-- 307 0 0 F F 1.40D-01 0.00006072 0.00002047 0.00013749 0.00004739 0.0334577 -+++ 308 0 0 F T 3.87D+00 0.00007710 0.00002157 0.00110816 0.00038649 0.0334577 -+-- 309 0 0 F F -2.20D-01 0.00007710 0.00002157 0.00024397 0.00008509 0.0334577 -+-+ 310 0 0 F T 4.22D+00 0.00005092 0.00001795 0.00081999 0.00030141 0.0334577 -+-- 311 0 0 F F -2.03D-01 0.00005092 0.00001795 0.00016687 0.00006133 0.0334576 -+++ 312 0 0 F T 4.97D+00 0.00004486 0.00001441 0.00065202 0.00024007 0.0334576 ++-- 313 0 0 F F -4.08D-01 0.00004486 0.00001441 0.00026623 0.00009802 0.0334576 ++-+ 314 0 0 F T 5.06D+00 0.00003208 0.00001058 0.00038315 0.00014205 0.0334576 ++-- 315 0 0 F T 2.40D+00 0.00003758 0.00001460 0.00040872 0.00014205 0.0334576 ++-- 316 0 0 F F 1.12D+00 0.00003758 0.00001460 0.00045828 0.00015927 0.0334576 ++-- 317 0 0 F T 1.73D+01 0.00003818 0.00001251 0.00100352 0.00030132 0.0334575 ++-- 318 0 0 T F 1.47D-01 0.00003818 0.00001251 0.00014703 0.00004415 0.0334581 ++++ 319 0 0 F T 3.02D+00 0.00002520 0.00000982 0.00016829 0.00004415 0.0334575 ==== Largest displacement in micro-iterations: 6.55D-01 Leave Link 103 at Fri Sep 25 14:45:24 2009, MaxMem= 157286400 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 -0.007101 0.865482 1.340824 2 1 20001034 0.130403 -0.211768 1.238207 3 1 20001034 -1.040357 1.035601 1.645650 4 6 20001001 0.205829 1.521239 -0.038566 5 1 20001034 -0.012274 2.587688 0.030051 6 1 20001034 -0.530019 1.085820 -0.715844 7 6 20001001 1.597662 1.329056 -0.681313 8 1 20001034 1.904238 0.287353 -0.576682 9 1 20001034 1.493005 1.539879 -1.746527 10 6 20001001 2.703650 2.250002 -0.127491 11 1 20001034 2.935495 1.951061 0.888418 12 1 20001034 2.349432 3.281708 -0.127455 13 6 20001001 3.998835 2.165724 -0.951404 14 1 20001034 3.768440 2.438796 -1.982093 15 1 20001034 4.354708 1.134364 -0.950599 16 6 20001001 5.136754 3.087309 -0.460667 17 1 20001034 5.947632 3.003190 -1.185440 18 1 20001034 4.800950 4.125405 -0.469845 19 6 20001001 5.715909 2.730925 0.924655 20 1 20001034 5.552356 1.668383 1.110439 21 1 20001034 6.792555 2.906129 0.912018 22 6 20001001 5.113671 3.567615 2.068685 23 1 20001034 5.496212 4.587564 2.012294 24 1 20001034 4.039636 3.625213 1.921774 25 6 20001001 5.436042 2.982443 3.463123 26 1 20001034 5.644138 1.915668 3.374550 27 1 20001034 6.335653 3.461488 3.851259 28 6 20001001 4.287739 3.154474 4.476076 29 1 20001034 4.577201 2.692349 5.420582 30 1 20001034 4.132274 4.219260 4.654986 31 6 20001003 2.979036 2.522567 3.994984 32 6 20001003 2.932748 1.139703 3.762129 33 6 20001003 1.903626 3.310456 3.558136 34 6 20001003 1.924753 0.587253 2.960201 35 1 20001033 3.722559 0.499469 4.137811 36 6 20001003 0.861675 2.740786 2.822012 37 1 20001033 1.883768 4.381680 3.739865 38 6 20001003 0.907721 1.391451 2.443748 39 1 20001033 1.962275 -0.468077 2.709799 40 1 20001033 0.078060 3.398250 2.467397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090828 0.000000 3 H 1.090631 1.758584 0.000000 4 C 1.542100 2.153869 2.150675 0.000000 5 H 2.164289 3.052368 2.464972 1.090683 0.000000 6 H 2.133512 2.436844 2.416530 1.090764 1.755000 7 C 2.622824 2.865580 3.529875 1.545076 2.163813 8 H 2.768443 2.586394 3.764209 2.167173 3.054944 9 H 3.498123 3.719353 4.263693 2.138761 2.553428 10 C 3.379500 3.814059 4.316988 2.603482 2.741367 11 H 3.168915 3.559315 4.149561 2.914640 3.135511 12 H 3.680658 4.358154 4.436165 2.775282 2.466602 13 C 4.795046 5.040995 5.780598 3.954179 4.150940 14 H 5.269896 5.534541 6.184982 4.160698 4.285404 15 H 4.934399 4.944461 5.988069 4.265521 4.705778 16 C 5.885672 6.231664 6.841255 5.190835 5.196433 17 H 6.812536 7.074615 7.792204 6.039851 6.096764 18 H 6.084651 6.598676 6.938520 5.299323 5.077558 19 C 6.033732 6.321047 7.002934 5.722947 5.799389 20 H 5.621858 5.740110 6.644601 5.470577 5.742601 21 H 7.112204 7.362877 8.086507 6.797536 6.869132 22 C 5.835547 6.309230 6.667991 5.719709 5.602820 23 H 6.677667 7.240491 7.448329 6.449538 6.186454 24 H 4.932516 5.520127 5.708648 4.792465 4.590540 25 C 6.213976 6.580505 7.002653 6.461585 6.451819 26 H 6.097167 6.284204 6.960322 6.432740 6.605473 27 H 7.298772 7.669810 8.071874 7.514656 7.460652 28 C 5.789209 6.252905 6.394492 6.301701 6.211159 29 H 6.402945 6.760190 6.967918 7.091030 7.080400 30 H 6.274228 6.879198 6.778488 6.687730 6.421008 31 C 4.325219 4.815716 4.887326 4.996285 4.967179 32 C 3.818460 4.006220 4.502875 4.693287 4.969731 33 C 3.813825 4.575200 4.183253 4.361202 4.079271 34 C 2.536111 2.612162 3.274284 3.580452 4.042226 35 H 4.676267 4.670883 5.402191 5.554595 5.931553 36 C 2.542727 3.429399 2.812332 3.178103 2.929551 37 H 4.657729 5.516552 4.912483 5.027340 4.536089 38 C 1.526430 2.151247 2.135087 2.582902 2.846631 39 H 2.744251 2.363690 3.522678 3.820470 4.518583 40 H 2.773326 3.813906 2.740116 3.133584 2.570180 6 7 8 9 10 6 H 0.000000 7 C 2.141818 0.000000 8 H 2.565643 1.090908 0.000000 9 H 2.315406 1.090908 1.762518 0.000000 10 C 3.486846 1.542099 2.166293 2.142712 0.000000 11 H 3.915621 2.154238 2.444981 3.031960 1.084062 12 H 3.668701 2.164432 3.060419 2.527613 1.090820 13 C 4.661781 2.557067 2.838315 2.702423 1.537348 14 H 4.680885 2.763300 3.174766 2.457875 2.146851 15 H 4.890606 2.776998 2.619550 2.997880 2.155956 16 C 6.015263 3.957942 4.278127 4.162317 2.594626 17 H 6.771764 4.688187 4.908705 4.722266 3.494276 18 H 6.141565 4.257386 4.809677 4.388321 2.834256 19 C 6.664025 4.637276 4.770104 5.136801 3.226763 20 H 6.377301 4.354896 4.249986 4.965591 3.160043 21 H 7.719039 5.657983 5.741939 6.084384 4.269687 22 C 6.764920 4.993591 5.297031 5.637089 3.516744 23 H 7.484679 5.750834 6.172268 6.280350 4.223894 24 H 5.855536 4.244012 4.684391 4.928527 2.806342 25 C 7.526941 5.885847 6.004763 6.690963 4.571099 26 H 7.452529 5.759175 5.678952 6.602920 4.585034 27 H 8.581357 6.894928 7.022765 7.647158 5.521738 28 C 7.378764 6.096501 6.279476 7.009867 4.951791 29 H 8.143732 6.925991 6.992562 7.887199 5.872562 30 H 7.771824 6.576749 6.913349 7.424567 5.365728 31 C 6.047281 5.020002 5.201106 6.011565 4.140644 32 C 5.660910 4.643543 4.539782 5.707739 4.051468 33 C 5.398013 4.689615 5.122097 5.607406 3.917709 34 C 4.448346 3.730669 3.549634 4.821534 3.592389 35 H 6.479675 5.331731 5.057443 6.377993 4.721794 36 C 4.146342 3.848109 4.319420 4.765742 3.511881 37 H 6.045031 5.380258 5.949496 6.191043 4.491403 38 C 3.484757 3.200925 3.366761 4.233556 3.251729 39 H 4.512334 3.855161 3.372684 4.910289 3.998475 40 H 3.981220 4.062650 4.720066 4.817963 3.865959 11 12 13 14 15 11 H 0.000000 12 H 1.773723 0.000000 13 C 2.135818 2.155191 0.000000 14 H 3.028452 2.482694 1.090858 0.000000 15 H 2.462345 3.051194 1.091031 1.763302 0.000000 16 C 2.820750 2.813891 1.544344 2.146529 2.160005 17 H 3.805369 3.760844 2.133994 2.387901 2.466793 18 H 3.170580 2.615147 2.171552 2.489502 3.062120 19 C 2.887941 3.569799 2.605262 3.511005 2.813974 20 H 2.641432 3.793932 2.629062 3.652348 2.442828 21 H 3.973616 4.578527 3.438810 4.211835 3.542823 22 C 2.958163 3.542004 3.511281 4.415051 3.951304 23 H 3.843374 4.023185 4.109861 4.853610 4.691094 24 H 2.256045 2.678456 3.222876 4.089170 3.814987 25 C 3.734380 4.744362 4.713877 5.720736 4.905672 26 H 3.676799 4.998519 4.635021 5.699608 4.580390 27 H 4.756142 5.634931 5.495934 6.454802 5.691879 28 C 4.018464 4.996570 5.524366 6.518421 5.790865 29 H 4.877009 6.007580 6.419817 7.451039 6.562680 30 H 4.556758 5.189343 5.972138 6.881370 6.402238 31 C 3.158998 4.238773 5.063011 6.029563 5.317741 32 C 2.986055 4.478539 4.940309 5.948286 4.922581 33 C 3.168612 3.712566 5.102574 5.910284 5.574214 34 C 2.678406 4.119960 4.700430 5.590498 4.636633 35 H 3.644879 5.274355 5.362167 6.419993 5.166683 36 C 2.943328 3.347442 4.940763 5.623158 5.386507 37 H 3.891630 4.047585 5.602854 6.329896 6.216997 38 C 2.616120 3.501812 4.656345 5.372962 4.844523 39 H 3.180693 4.718134 4.948625 5.807408 4.657259 40 H 3.571059 3.450502 5.346008 5.859814 5.924322 16 17 18 19 20 16 C 0.000000 17 H 1.090823 0.000000 18 H 1.091097 1.756793 0.000000 19 C 1.543226 2.140169 2.174018 0.000000 20 H 2.157417 2.684960 3.016433 1.090991 0.000000 21 H 2.158418 2.263326 2.713424 1.090882 1.763372 22 C 2.574655 3.406375 2.617835 1.539982 2.172041 23 H 2.914707 3.597155 2.618778 2.162946 3.055833 24 H 2.677505 3.698937 2.559225 2.145667 2.603031 25 C 3.936584 4.676675 4.144628 2.566204 2.697296 26 H 4.042162 4.697693 4.513677 2.582979 2.279424 27 H 4.491111 5.072369 4.633361 3.079418 3.367622 28 C 5.009667 5.901770 5.066382 3.851188 3.890403 29 H 5.920996 6.753831 6.066371 4.638050 4.536163 30 H 5.334811 6.235778 5.169123 4.317223 4.592105 31 C 4.982721 5.990021 5.081649 4.118350 3.958814 32 C 5.146146 6.086094 5.505833 4.281265 3.764745 33 C 5.162721 6.240986 5.028246 4.669537 4.690507 34 C 5.316914 6.261521 5.705809 4.807457 4.213071 35 H 5.462862 6.289400 5.961613 4.390582 3.725520 36 C 5.401144 6.480392 5.317083 5.211875 5.107056 37 H 5.468252 6.532522 5.128088 5.033458 5.266346 38 C 5.403358 6.416339 5.578599 5.217328 4.840149 39 H 5.724503 6.565489 6.266441 5.245009 4.473376 40 H 5.853258 6.924677 5.609085 5.883087 5.899296 21 22 23 24 25 21 H 0.000000 22 C 2.143384 0.000000 23 H 2.391304 1.090786 0.000000 24 H 3.019147 1.085564 1.748121 0.000000 25 C 2.890343 1.546223 2.164471 2.176892 0.000000 26 H 2.892047 2.171545 3.002774 2.758175 1.090486 27 H 3.025941 2.163810 2.313979 3.003566 1.090611 28 C 4.363288 2.578445 3.095864 2.609139 1.540866 29 H 5.027986 3.505582 4.006601 3.660720 2.157177 30 H 4.776109 2.841960 2.996631 2.798557 2.156401 31 C 4.918813 3.059317 3.812014 2.576606 2.555630 32 C 5.112876 3.676810 4.639075 3.284793 3.122751 33 C 5.573782 3.548095 4.114280 2.709113 3.548885 34 C 5.767820 4.454948 5.445764 3.844512 4.280073 35 H 5.061880 3.953478 4.937225 3.844689 3.091341 36 C 6.233037 4.396659 5.054222 3.419368 4.625393 37 H 5.854072 3.726636 4.009568 2.919840 3.827937 38 C 6.266715 4.750408 5.608524 3.882145 4.906738 39 H 6.160267 5.160342 6.207635 4.657407 4.953852 40 H 6.909836 5.054209 5.565785 4.005409 5.465559 26 27 28 29 30 26 H 0.000000 27 H 1.759263 0.000000 28 C 2.141919 2.163009 0.000000 29 H 2.434715 2.479215 1.090615 0.000000 30 H 3.038386 2.464767 1.090848 1.765094 0.000000 31 C 2.802862 3.488425 1.530836 2.148322 2.155071 32 C 2.846748 4.120484 2.530814 2.804532 3.423409 33 C 3.996319 4.444276 2.559480 3.316439 2.644972 34 C 3.971171 5.339593 3.804235 4.185736 4.575689 35 H 2.506123 3.960294 2.735490 2.680418 3.777855 36 C 4.884472 5.616333 3.826876 4.534319 4.030199 37 H 4.511657 4.547355 2.797699 3.596281 2.433025 38 C 4.855393 5.977339 4.320084 4.900915 4.825332 39 H 4.436242 5.989227 4.652998 4.916755 5.519401 40 H 5.831140 6.409098 4.670719 5.427879 4.679344 31 32 33 34 35 31 C 0.000000 32 C 1.403096 0.000000 33 C 1.402894 2.410990 0.000000 34 C 2.434693 1.401551 2.788156 0.000000 35 H 2.160128 1.083899 3.397968 2.150948 0.000000 36 C 2.430370 2.781480 1.397163 2.405606 3.865163 37 H 2.172786 3.407531 1.086711 3.873917 4.314056 38 C 2.824199 2.429453 2.432338 1.395641 3.404232 39 H 3.410199 2.152713 3.873039 1.085279 2.464541 40 H 3.393524 3.863497 2.128406 3.399241 4.947281 36 37 38 39 40 36 C 0.000000 37 H 2.140014 0.000000 38 C 1.402109 3.402066 0.000000 39 H 3.394218 4.958563 2.154231 0.000000 40 H 1.082619 2.418034 2.171667 4.307843 0.000000 Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 3.151411 -0.769790 0.260827 2 1 20001034 3.437856 -0.678179 1.309380 3 1 20001034 3.878449 -1.424816 -0.220662 4 6 20001001 3.242689 0.622204 -0.396513 5 1 20001034 3.042139 0.531920 -1.464791 6 1 20001034 4.275107 0.957907 -0.290759 7 6 20001001 2.334865 1.721905 0.198274 8 1 20001034 2.387434 1.685201 1.287297 9 1 20001034 2.739725 2.682825 -0.122351 10 6 20001001 0.860269 1.661633 -0.248944 11 1 20001034 0.393163 0.788894 0.193016 12 1 20001034 0.814470 1.583120 -1.335970 13 6 20001001 0.065015 2.899349 0.197231 14 1 20001034 0.545070 3.785039 -0.221184 15 1 20001034 0.108956 2.977708 1.284557 16 6 20001001 -1.414607 2.909434 -0.245056 17 1 20001034 -1.826007 3.876716 0.046508 18 1 20001034 -1.475214 2.846580 -1.332653 19 6 20001001 -2.297102 1.818812 0.397823 20 1 20001034 -1.859266 1.532537 1.355220 21 1 20001034 -3.285809 2.235988 0.593897 22 6 20001001 -2.475989 0.577124 -0.495348 23 1 20001034 -3.136019 0.821806 -1.328599 24 1 20001034 -1.511319 0.320755 -0.922123 25 6 20001001 -3.060928 -0.628086 0.276739 26 1 20001034 -2.844355 -0.522980 1.340322 27 1 20001034 -4.145396 -0.632851 0.161243 28 6 20001001 -2.491566 -1.982758 -0.186900 29 1 20001034 -2.926919 -2.776214 0.421652 30 1 20001034 -2.785841 -2.152438 -1.223510 31 6 20001003 -0.966461 -2.050108 -0.072982 32 6 20001003 -0.368934 -1.920706 1.189909 33 6 20001003 -0.145245 -2.001020 -1.209338 34 6 20001003 0.984638 -1.575442 1.303839 35 1 20001033 -0.970882 -2.010778 2.086783 36 6 20001003 1.219794 -1.730219 -1.085237 37 1 20001033 -0.560303 -2.123037 -2.206223 38 6 20001003 1.778531 -1.430130 0.165230 39 1 20001033 1.403847 -1.382367 2.286089 40 1 20001033 1.802839 -1.656552 -1.994464 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6104704 0.4970448 0.3144579 Leave Link 202 at Fri Sep 25 14:45:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri Sep 25 14:45:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 40 primitive gaussians, 40 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 242.2422610674 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:45:24 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 1517.468838165 Non-bonded pair -1517.457496344 Harmonic stretch I 0.001706478 Harmonic bend I 0.005939239 Amber torsion 0.014168357 Improper torsion 0.000301637 Energy per function class: Coulomb 0.003118922 Vanderwaals 0.008222899 Stretching 0.001706478 Bending 0.005939239 Torsion 0.014168357 Out-of-plane 0.000301637 Energy= 0.033457531879 NIter= 0. Dipole moment= -0.044864 0.183850 -0.043615 Leave Link 402 at Fri Sep 25 14:45:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-4.48642665D-02 1.83849853D-01-4.36153429D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.013557638 RMS 0.002619627 Leave Link 716 at Fri Sep 25 14:45:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri Sep 25 14:45:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.6920047109 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 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:45:25 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 744 NPtTot= 93780 NUsed= 99409 NTot= 99441 NSgBfM= 102 102 102 102 102 NAtAll= 12 12. Leave Link 302 at Fri Sep 25 14:45:25 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Sep 25 14:45:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.288137045032 Leave Link 401 at Fri Sep 25 14:45:26 2009, MaxMem= 157286400 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 99036 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=14874583. IEnd= 149836 IEndB= 149836 NGot= 157286400 MDV= 143364052 LenX= 143364052 LenY= 143353207 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -232.225983644054 DIIS: error= 9.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.225983644054 IErMin= 1 ErrMin= 9.39D-03 ErrMax= 9.39D-03 EMaxC= 1.00D-01 BMatC= 6.67D-03 BMatP= 6.67D-03 IDIUse=3 WtCom= 9.06D-01 WtEn= 9.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.321 Goal= None Shift= 0.000 GapD= 0.321 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.46D-03 MaxDP=1.91D-02 OVMax= 3.95D-02 Cycle 2 Pass 0 IDiag 1: E= -232.241195779261 Delta-E= -0.015212135207 Rises=F Damp=F DIIS: error= 2.01D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -232.241195779261 IErMin= 2 ErrMin= 2.01D-03 ErrMax= 2.01D-03 EMaxC= 1.00D-01 BMatC= 2.76D-04 BMatP= 6.67D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.01D-02 Coeff-Com: -0.169D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.166D-01 0.102D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=4.24D-04 MaxDP=6.98D-03 DE=-1.52D-02 OVMax= 1.78D-02 Cycle 3 Pass 0 IDiag 1: E= -232.240927932799 Delta-E= 0.000267846462 Rises=F Damp=F DIIS: error= 3.40D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -232.241195779261 IErMin= 2 ErrMin= 2.01D-03 ErrMax= 3.40D-03 EMaxC= 1.00D-01 BMatC= 6.18D-04 BMatP= 2.76D-04 IDIUse=3 WtCom= 1.46D-01 WtEn= 8.54D-01 Coeff-Com: -0.506D-01 0.645D+00 0.406D+00 Coeff-En: 0.000D+00 0.627D+00 0.373D+00 Coeff: -0.740D-02 0.630D+00 0.377D+00 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=2.81D-04 MaxDP=5.16D-03 DE= 2.68D-04 OVMax= 1.29D-02 Cycle 4 Pass 0 IDiag 1: E= -232.241634958973 Delta-E= -0.000707026174 Rises=F Damp=F DIIS: error= 4.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.241634958973 IErMin= 4 ErrMin= 4.64D-04 ErrMax= 4.64D-04 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 2.76D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.64D-03 Coeff-Com: -0.163D-01 0.121D+00 0.150D+00 0.745D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.162D-01 0.121D+00 0.149D+00 0.746D+00 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=4.61D-05 MaxDP=7.73D-04 DE=-7.07D-04 OVMax= 1.79D-03 Cycle 5 Pass 0 IDiag 1: E= -232.241648065634 Delta-E= -0.000013106661 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.241648065634 IErMin= 5 ErrMin= 1.07D-04 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 1.05D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.469D-02 0.197D-01 0.443D-01 0.329D+00 0.612D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.469D-02 0.197D-01 0.443D-01 0.328D+00 0.612D+00 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=2.59D-04 DE=-1.31D-05 OVMax= 4.21D-04 Cycle 6 Pass 0 IDiag 1: E= -232.241648955931 Delta-E= -0.000000890298 Rises=F Damp=F DIIS: error= 4.51D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -232.241648955931 IErMin= 6 ErrMin= 4.51D-05 ErrMax= 4.51D-05 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.581D-03-0.131D-01-0.521D-02 0.349D-01 0.327D+00 0.656D+00 Coeff: 0.581D-03-0.131D-01-0.521D-02 0.349D-01 0.327D+00 0.656D+00 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=4.64D-06 MaxDP=1.04D-04 DE=-8.90D-07 OVMax= 1.52D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -232.241613900065 Delta-E= 0.000035055866 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.241613900065 IErMin= 1 ErrMin= 1.93D-05 ErrMax= 1.93D-05 EMaxC= 1.00D-01 BMatC= 2.71D-08 BMatP= 2.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=4.64D-06 MaxDP=1.04D-04 DE= 3.51D-05 OVMax= 1.18D-04 Cycle 8 Pass 1 IDiag 1: E= -232.241613918163 Delta-E= -0.000000018097 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -232.241613918163 IErMin= 2 ErrMin= 1.79D-05 ErrMax= 1.79D-05 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 2.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D+00 0.580D+00 Coeff: 0.420D+00 0.580D+00 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=3.98D-05 DE=-1.81D-08 OVMax= 1.10D-04 Cycle 9 Pass 1 IDiag 1: E= -232.241613927895 Delta-E= -0.000000009732 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.241613927895 IErMin= 3 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 9.30D-09 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-01 0.425D+00 0.603D+00 Coeff: -0.272D-01 0.425D+00 0.603D+00 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.59D-05 DE=-9.73D-09 OVMax= 4.70D-05 Cycle 10 Pass 1 IDiag 1: E= -232.241613938914 Delta-E= -0.000000011019 Rises=F Damp=F DIIS: error= 4.47D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.241613938914 IErMin= 4 ErrMin= 4.47D-07 ErrMax= 4.47D-07 EMaxC= 1.00D-01 BMatC= 3.58D-11 BMatP= 9.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-01 0.164D+00 0.241D+00 0.609D+00 Coeff: -0.142D-01 0.164D+00 0.241D+00 0.609D+00 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=8.13D-08 MaxDP=1.20D-06 DE=-1.10D-08 OVMax= 1.99D-06 Cycle 11 Pass 1 IDiag 1: E= -232.241613938946 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.241613938946 IErMin= 5 ErrMin= 1.73D-07 ErrMax= 1.73D-07 EMaxC= 1.00D-01 BMatC= 4.62D-12 BMatP= 3.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-02 0.431D-01 0.647D-01 0.298D+00 0.599D+00 Coeff: -0.460D-02 0.431D-01 0.647D-01 0.298D+00 0.599D+00 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=2.61D-08 MaxDP=4.87D-07 DE=-3.19D-11 OVMax= 8.85D-07 Cycle 12 Pass 1 IDiag 1: E= -232.241613938951 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 7.88D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -232.241613938951 IErMin= 6 ErrMin= 7.88D-08 ErrMax= 7.88D-08 EMaxC= 1.00D-01 BMatC= 5.10D-13 BMatP= 4.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.790D-02 0.122D-01 0.105D+00 0.317D+00 0.559D+00 Coeff: -0.108D-02 0.790D-02 0.122D-01 0.105D+00 0.317D+00 0.559D+00 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=9.70D-09 MaxDP=1.95D-07 DE=-5.34D-12 OVMax= 4.48D-07 SCF Done: E(RB3LYP) = -232.241613939 A.U. after 12 cycles Convg = 0.9696D-08 -V/T = 2.0105 KE= 2.298371083374D+02 PE=-9.426424184731D+02 EE= 2.778716914858D+02 Leave Link 502 at Fri Sep 25 14:45:50 2009, MaxMem= 157286400 cpu: 23.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Sep 25 14:45:51 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Sep 25 14:45:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri Sep 25 14:45:58 2009, MaxMem= 157286400 cpu: 7.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.33742060D-02 1.23966418D-01-7.27678492D-03 ***** Axes restored to original set ***** Cartesian Forces: Max 0.016041635 RMS 0.002648652 Leave Link 716 at Fri Sep 25 14:45:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri Sep 25 14:45:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 35.9616464400 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:45:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 392.346476623 Non-bonded pair -392.337354144 Harmonic stretch I 0.000922137 Harmonic bend I 0.000415668 Amber torsion 0.006896229 Improper torsion 0.000301637 Energy per function class: Coulomb 0.003717566 Vanderwaals 0.005404913 Stretching 0.000922137 Bending 0.000415668 Torsion 0.006896229 Out-of-plane 0.000301637 Energy= 0.017658150020 NIter= 0. Dipole moment= -0.033922 0.135671 -0.042338 Leave Link 402 at Fri Sep 25 14:45:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-3.39224656D-02 1.35671046D-01-4.23382529D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.019844987 RMS 0.004200165 Leave Link 716 at Fri Sep 25 14:45:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.017658150020 ONIOM: gridpoint 2 method: high system: model energy: -232.241613938951 ONIOM: gridpoint 3 method: low system: real energy: 0.033457531879 ONIOM: extrapolated energy = -232.225814557093 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 9.02916561D-02 2.84407908D-02-1.48065100D-01 ONIOM: Dipole moment (Debye): X= 0.2295 Y= 0.0723 Z= -0.3763 Tot= 0.4467 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri Sep 25 14:45:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Rotating derivatives to standard orientation. Dipole =-3.43160069D-02 1.72145225D-01-8.55387488D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001463569 0.001764681 0.002392273 2 1 0.000014294 0.000002970 0.000010342 3 1 0.000004876 0.000002525 0.000001484 4 6 -0.000011390 -0.000010852 0.000022327 5 1 0.000000919 0.000007633 -0.000007120 6 1 0.000005294 0.000009797 0.000003611 7 6 0.000022030 0.000010956 -0.000016041 8 1 -0.000005179 0.000003428 0.000006579 9 1 0.000004766 -0.000007579 -0.000010046 10 6 -0.000010803 0.000014806 0.000020606 11 1 0.000000532 0.000012217 -0.000011183 12 1 -0.000002892 0.000007344 0.000004703 13 6 0.000006548 -0.000009151 -0.000000183 14 1 0.000006254 -0.000019657 -0.000006076 15 1 0.000000807 0.000001508 0.000003017 16 6 0.000001576 0.000001538 -0.000000795 17 1 -0.000008874 0.000002494 0.000013285 18 1 0.000001654 -0.000008721 -0.000009751 19 6 0.000014889 0.000008462 -0.000007915 20 1 -0.000005635 0.000017233 0.000002413 21 1 -0.000003638 -0.000010557 -0.000005508 22 6 0.000000688 0.000005365 0.000015968 23 1 0.000006976 -0.000002859 -0.000013088 24 1 -0.000004892 0.000006518 -0.000006741 25 6 -0.000010467 0.000025198 0.000005481 26 1 0.000004907 -0.000014397 -0.000009353 27 1 0.000017010 0.000006055 0.000005299 28 6 -0.004791595 0.001286628 -0.001156075 29 1 0.000002882 -0.000012848 -0.000006991 30 1 -0.000004557 -0.000007385 0.000015841 31 6 -0.002030282 -0.005287082 -0.001321933 32 6 -0.002928937 0.002981228 -0.004467341 33 6 0.001802852 -0.001946429 0.002536349 34 6 0.001382928 -0.000537663 0.005351116 35 1 0.002176096 -0.001424429 -0.000617883 36 6 0.004259494 0.000139962 -0.002592885 37 1 0.001252840 0.000137752 0.000749303 38 6 0.000135707 0.004467042 0.000897875 39 1 0.000873391 -0.001392918 0.000358326 40 1 -0.003644636 -0.000230814 -0.002149289 ------------------------------------------------------------------- Cartesian Forces: Max 0.005351116 RMS 0.001379135 Leave Link 716 at Fri Sep 25 14:45:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006532575 RMS 0.002140439 Search for a local minimum. Step number 3 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21404D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.07D-02 DEPred=-1.32D-02 R= 8.12D-01 SS= 1.41D+00 RLast= 3.70D-01 DXNew= 8.4853D-01 1.1098D+00 Trust test= 8.12D-01 RLast= 3.70D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Generate structures for explicit line search Point E(MM,Real) E(MM,Model) E(QM,Model) E(Total) 1 -1.000 0.04294482 0.02509938 -232.23297177 -232.21512632 2 -0.900 0.04096045 0.02378913 -232.23446900 -232.21729768 3 -0.800 0.03922085 0.02260490 -232.23582422 -232.21920827 4 -0.700 0.03771773 0.02154665 -232.23703793 -232.22086685 5 -0.600 0.03644446 0.02061434 -232.23811064 -232.22228052 6 -0.500 0.03539598 0.01980787 -232.23904284 -232.22345473 7 -0.400 0.03456883 0.01912714 -232.23983504 -232.22439336 8 -0.300 0.03396108 0.01857201 -232.24048775 -232.22509869 9 -0.200 0.03357231 0.01814229 -232.24100147 -232.22557145 10 -0.100 0.03340361 0.01783776 -232.24137670 -232.22581084 11 0.000 0.03345753 0.01765815 -232.24161394 -232.22581456 12 0.100 0.03373809 0.01760316 -232.24171370 -232.22557877 13 0.200 0.03425075 0.01767244 -232.24167648 -232.22509816 14 0.300 0.03500243 0.01786558 -232.24150278 -232.22436593 15 0.400 0.03600146 0.01818212 -232.24119311 -232.22337376 16 0.500 0.03725764 0.01862156 -232.24074797 -232.22211189 17 0.600 0.03878216 0.01918334 -232.24016786 -232.22056904 18 0.700 0.04058768 0.01986684 -232.23945329 -232.21873246 19 0.800 0.04268829 0.02067141 -232.23860476 -232.21658788 20 0.900 0.04509953 0.02159630 -232.23762277 -232.21411954 21 1.000 0.04783839 0.02264076 -232.23650783 -232.21131020 22 1.100 0.05092332 0.02380393 -232.23526044 -232.20814106 23 1.200 0.05437422 0.02508495 -232.23388110 -232.20459183 24 1.300 0.05821250 0.02648287 -232.23237032 -232.20064070 25 1.400 0.06246103 0.02799671 -232.23072860 -232.19626428 26 1.500 0.06714419 0.02962544 -232.22895644 -232.19143769 27 1.600 0.07228786 0.03136799 -232.22705434 -232.18613448 28 1.700 0.07791941 0.03322322 -232.22502282 -232.18032664 29 1.800 0.08406775 0.03519000 -232.22286237 -232.17398462 30 1.900 0.09076332 0.03726714 -232.22057349 -232.16707731 31 2.000 0.09803808 0.03945341 -232.21815669 -232.15957202 Eigenvalues --- 0.01890 0.01948 0.02006 0.02236 0.02326 Eigenvalues --- 0.02357 0.02414 0.02442 0.08249 0.15341 Eigenvalues --- 0.15938 0.15983 0.17765 0.21397 0.22601 Eigenvalues --- 0.24557 0.25956 0.27378 0.29395 0.30746 Eigenvalues --- 0.33740 0.37006 0.37236 0.37578 0.40545 Eigenvalues --- 0.41739 0.44192 0.46252 0.48410 2.06157 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.63184423D-03 EMin= 1.89046883D-02 QM/MM linear search produced a step of -0.04836. Iteration 1 RMS(Cart)= 0.02731516 RMS(Int)= 0.00064590 Iteration 2 RMS(Cart)= 0.00074742 RMS(Int)= 0.00021854 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00021854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88453 -0.00322 0.00049 -0.01528 -0.01479 2.86974 R2 2.89286 -0.00393 -0.00096 -0.01410 -0.01506 2.87780 R3 2.65147 -0.00322 0.00149 -0.02088 -0.01943 2.63204 R4 2.65108 -0.00398 -0.00195 -0.00051 -0.00249 2.64859 R5 2.64855 -0.00555 0.00253 -0.02476 -0.02225 2.62629 R6 2.04827 0.00221 -0.00170 0.01135 0.00966 2.05793 R7 2.64026 -0.00345 -0.00137 -0.01138 -0.01264 2.62762 R8 2.05359 0.00024 -0.00142 0.00260 0.00118 2.05476 R9 4.02210 0.00173 -0.00225 0.02962 0.02729 4.04939 R10 2.63738 0.00191 0.00161 0.00263 0.00426 2.64164 R11 2.05088 0.00130 -0.00142 0.00597 0.00455 2.05543 R12 2.64960 -0.00360 -0.00068 -0.01373 -0.01436 2.63524 R13 2.04585 0.00179 -0.00131 0.00921 0.00797 2.05383 A1 2.07967 0.00285 0.00601 -0.00315 0.00268 2.08235 A2 2.11925 -0.00653 -0.00684 -0.02195 -0.02883 2.09041 A3 2.06753 0.00368 0.00119 0.01755 0.01831 2.08584 A4 2.10269 -0.00125 -0.00183 -0.00351 -0.00555 2.09714 A5 2.09509 0.00111 0.00061 0.00436 0.00507 2.10016 A6 2.08237 0.00017 0.00114 -0.00095 0.00030 2.08267 A7 2.10220 -0.00095 -0.00001 -0.00383 -0.00419 2.09801 A8 2.11244 -0.00106 -0.00064 -0.00902 -0.00980 2.10264 A9 2.06735 0.00198 0.00063 0.01107 0.01153 2.07888 A10 2.10447 -0.00214 -0.00102 -0.00643 -0.00813 2.09633 A11 2.08339 -0.00001 0.00099 -0.00627 -0.00574 2.07766 A12 2.09455 0.00211 0.00003 0.01047 0.01002 2.10457 A13 2.10602 -0.00197 0.00013 -0.01349 -0.01346 2.09256 A14 2.05416 0.00281 0.00003 0.02715 0.02727 2.08143 A15 2.11745 -0.00072 -0.00018 -0.01225 -0.01248 2.10497 A16 2.10083 -0.00033 0.00401 -0.01611 -0.01230 2.08854 A17 2.10233 -0.00252 -0.00421 -0.00854 -0.01289 2.08944 A18 2.06989 0.00286 0.00041 0.01944 0.01962 2.08952 D1 -2.80445 -0.00061 0.00312 -0.01826 -0.01488 -2.81932 D2 0.25298 -0.00008 0.00225 -0.01974 -0.01725 0.23572 D3 0.14440 -0.00136 0.00491 -0.06369 -0.05900 0.08540 D4 -3.08136 -0.00083 0.00404 -0.06516 -0.06138 3.14045 D5 2.86271 -0.00001 -0.00194 -0.03182 -0.03334 2.82937 D6 -0.22582 0.00057 -0.00168 0.00773 0.00615 -0.21967 D7 -0.08157 -0.00036 -0.00487 0.01238 0.00733 -0.07424 D8 3.11308 0.00022 -0.00462 0.05193 0.04682 -3.12328 D9 -0.06458 0.00200 -0.00085 0.06286 0.06187 -0.00271 D10 3.03478 0.00085 -0.00098 0.00245 0.00157 3.03635 D11 -3.12261 0.00143 0.00005 0.06406 0.06399 -3.05862 D12 -0.02325 0.00027 -0.00008 0.00366 0.00369 -0.01956 D13 -0.06208 0.00165 0.00049 0.04164 0.04219 -0.01989 D14 -3.09213 0.00049 0.00067 0.02814 0.02870 -3.06343 D15 3.02780 0.00100 0.00021 0.00250 0.00260 3.03041 D16 -0.00225 -0.00017 0.00038 -0.01100 -0.01089 -0.01314 D17 2.91068 -0.00079 -0.00169 -0.04876 -0.05076 2.85992 D18 -0.07916 -0.00063 -0.00312 -0.00930 -0.01260 -0.09176 D19 -0.18841 0.00042 -0.00159 0.01244 0.01086 -0.17754 D20 3.10494 0.00058 -0.00302 0.05190 0.04902 -3.12922 D21 -2.84740 -0.00119 0.00153 -0.00288 -0.00145 -2.84885 D22 0.14230 -0.00115 0.00352 -0.04305 -0.03957 0.10272 D23 0.17856 0.00025 0.00136 0.01365 0.01479 0.19335 D24 -3.11492 0.00028 0.00335 -0.02653 -0.02333 -3.13826 Item Value Threshold Converged? Maximum Force 0.006533 0.000450 NO RMS Force 0.002140 0.000300 NO Maximum Displacement 0.093827 0.001800 NO RMS Displacement 0.027405 0.001200 NO Maximum MM Force 0.000025 0.000450 YES RMS MM Force 0.000010 0.000300 YES Predicted change in Energy=-8.201974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NRF= 0 NRA= 0 NVA= 28 HaveQM=F NVQ= 0 Convergence limit is 0.300E-04 MaxStp= 5000 StMxLn= 1.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00004500 0.00003000 0.00018000 0.00012000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.01062262 0.00208415 0.01062262 0.00208415 0.0345301 ---- 2 0 0 F F 1.56D+00 0.01062262 0.00208415 0.01657741 0.00325248 0.0342364 ---- 3 0 0 F T 3.17D+00 0.00642319 0.00139920 0.02206558 0.00533663 0.0340629 ---- 4 0 0 F F -1.66D-02 0.00642319 0.00139920 0.00036693 0.00008874 0.0338071 ---+ 5 0 0 F T 4.19D+00 0.00342925 0.00096301 0.02197445 0.00524788 0.0338070 ---- 6 0 0 F F -1.00D-01 0.00342925 0.00096301 0.00220145 0.00052574 0.0336621 ---- 7 0 0 F T 3.10D+00 0.00333920 0.00094077 0.01927607 0.00472214 0.0336603 ---- 8 0 0 F F -1.58D-01 0.00333920 0.00094077 0.00304797 0.00074667 0.0335668 ---- 9 0 0 F T 9.17D+00 0.00125195 0.00036681 0.01115349 0.00397547 0.0335633 ---- 10 0 0 T F 2.18D-01 0.00125195 0.00036681 0.00242727 0.00086516 0.0336978 ---- 11 0 0 F T 2.44D+00 0.00072952 0.00026809 0.00310457 0.00086516 0.0335521 ---- 12 0 0 F F 9.75D-01 0.00072952 0.00026809 0.00302725 0.00084361 0.0335411 ---- 13 0 0 F T 4.19D+00 0.00074498 0.00025448 0.00602140 0.00170877 0.0335375 ---- 14 0 0 F F -3.49D-01 0.00074498 0.00025448 0.00210215 0.00059655 0.0335322 ---- 15 0 0 F T 3.98D+00 0.00051235 0.00018320 0.00313947 0.00111222 0.0335301 ---- 16 0 0 F T 3.27D+00 0.00065167 0.00018419 0.00329293 0.00111222 0.0335246 ---- 17 0 0 F F 6.74D-01 0.00065167 0.00018419 0.00221888 0.00074944 0.0335182 ---- 18 0 0 F T 4.60D+00 0.00066250 0.00019348 0.00513395 0.00186166 0.0335170 ---- 19 0 0 T F 4.54D-01 0.00066250 0.00019348 0.00232834 0.00084430 0.0335185 ---- 20 0 0 F T 3.74D+00 0.00042111 0.00012952 0.00214778 0.00084430 0.0335137 ---- 21 0 0 F F 4.19D-01 0.00042111 0.00012952 0.00090038 0.00035394 0.0335103 ---- 22 0 0 F T 3.49D+00 0.00052684 0.00015125 0.00332214 0.00119824 0.0335100 ---- 23 0 0 F F 3.41D-01 0.00052684 0.00015125 0.00113356 0.00040886 0.0335058 ---- 24 0 0 F T 4.21D+00 0.00047641 0.00015285 0.00495173 0.00160709 0.0335055 ---- 25 0 0 F F -2.80D-01 0.00047641 0.00015285 0.00138704 0.00045016 0.0335030 ---- 26 0 0 F T 4.54D+00 0.00029464 0.00011766 0.00434461 0.00115693 0.0335025 ---- 27 0 0 F T 4.40D+00 0.00035051 0.00011380 0.00454781 0.00115693 0.0334999 ---- 28 0 0 F F -3.24D-01 0.00035051 0.00011380 0.00147399 0.00037497 0.0334986 ---- 29 0 0 F T 4.21D+00 0.00023066 0.00008887 0.00283807 0.00078196 0.0334982 ---- 30 0 0 F T 4.00D+00 0.00028523 0.00008583 0.00241165 0.00078196 0.0334969 ---- 31 0 0 F F 8.70D-02 0.00028523 0.00008583 0.00020991 0.00006806 0.0334956 ---+ 32 0 0 F T 3.31D+00 0.00037356 0.00009652 0.00259828 0.00085002 0.0334956 ---- 33 0 0 F F -1.91D-01 0.00037356 0.00009652 0.00049507 0.00016196 0.0334946 ---- 34 0 0 F T 4.35D+00 0.00028186 0.00007053 0.00200129 0.00068806 0.0334945 ---- 35 0 0 F F 2.70D-01 0.00028186 0.00007053 0.00054107 0.00018602 0.0334934 ---- 36 0 0 F T 3.79D+00 0.00026382 0.00008232 0.00271907 0.00087408 0.0334934 ---- 37 0 0 F F -2.63D-01 0.00026382 0.00008232 0.00071480 0.00022978 0.0334927 ---- 38 0 0 F T 3.99D+00 0.00020196 0.00006590 0.00189670 0.00064430 0.0334926 ---- 39 0 0 F F 6.65D-01 0.00020196 0.00006590 0.00126079 0.00042828 0.0334915 ---- 40 0 0 F T 3.77D+00 0.00037503 0.00008537 0.00312291 0.00107258 0.0334913 ---- 41 0 0 F F -2.67D-01 0.00037503 0.00008537 0.00083446 0.00028660 0.0334906 ---- 42 0 0 F T 4.68D+00 0.00021899 0.00006317 0.00218989 0.00078598 0.0334905 ---- 43 0 0 F F -3.09D-01 0.00021899 0.00006317 0.00067771 0.00024324 0.0334901 ---- 44 0 0 F T 3.47D+00 0.00017296 0.00005863 0.00147839 0.00054274 0.0334900 ---- 45 0 0 F F 5.77D-01 0.00017296 0.00005863 0.00085260 0.00031300 0.0334893 ---- 46 0 0 F T 4.33D+00 0.00019698 0.00006414 0.00267478 0.00085574 0.0334892 ---- 47 0 0 F F -1.82D-01 0.00019698 0.00006414 0.00048722 0.00015588 0.0334886 ---- 48 0 0 F T 3.05D+00 0.00018575 0.00006762 0.00246638 0.00069987 0.0334886 ---- 49 0 0 F F 7.91D-01 0.00018575 0.00006762 0.00195042 0.00055346 0.0334877 ---- 50 0 0 F T 3.77D+00 0.00026992 0.00008015 0.00484683 0.00125333 0.0334875 ---- 51 0 0 F F 7.49D-02 0.00026992 0.00008015 0.00036323 0.00009393 0.0334864 ---+ 52 0 0 F T 3.78D+00 0.00033594 0.00008197 0.00548984 0.00134725 0.0334864 ---- 53 0 0 F F 3.56D-01 0.00033594 0.00008197 0.00195537 0.00047987 0.0334851 ---- 54 0 0 F T 4.17D+00 0.00030628 0.00008988 0.00745611 0.00182712 0.0334850 ---- 55 0 0 F F -3.63D-01 0.00030628 0.00008988 0.00270952 0.00066397 0.0334844 ---- 56 0 0 F T 4.53D+00 0.00022011 0.00006753 0.00456106 0.00116315 0.0334841 ---- 57 0 0 F F 1.38D-01 0.00022011 0.00006753 0.00062791 0.00016013 0.0334831 ---- 58 0 0 F T 3.74D+00 0.00032738 0.00007825 0.00491087 0.00132328 0.0334831 ---- 59 0 0 F F -8.21D-02 0.00032738 0.00007825 0.00040325 0.00010866 0.0334822 ---+ 60 0 0 F T 4.72D+00 0.00023760 0.00006565 0.00412044 0.00121462 0.0334822 ---- 61 0 0 T F 4.87D-01 0.00023760 0.00006565 0.00200708 0.00059165 0.0334822 ---- 62 0 0 F T 5.14D+00 0.00011617 0.00004235 0.00179754 0.00059165 0.0334818 ---- 63 0 0 F F 1.84D-01 0.00011617 0.00004235 0.00033128 0.00010904 0.0334813 ---+ 64 0 0 F T 3.58D+00 0.00012818 0.00005415 0.00216044 0.00070068 0.0334813 ---- 65 0 0 F F -7.35D-02 0.00012818 0.00005415 0.00015886 0.00005152 0.0334809 --++ 66 0 0 F T 5.93D+00 0.00013156 0.00003912 0.00211278 0.00064916 0.0334809 ---- 67 0 0 F F -3.53D-01 0.00013156 0.00003912 0.00074521 0.00022897 0.0334807 ---- 68 0 0 F T 3.11D+00 0.00015326 0.00004234 0.00144251 0.00042019 0.0334807 ---- 69 0 0 F F 1.93D-01 0.00015326 0.00004234 0.00027842 0.00008110 0.0334804 ---+ 70 0 0 F T 3.40D+00 0.00014066 0.00004329 0.00176666 0.00050130 0.0334804 ---- 71 0 0 F F 6.14D-02 0.00014066 0.00004329 0.00010849 0.00003079 0.0334801 --++ 72 0 0 F T 7.50D+00 0.00008362 0.00002873 0.00185183 0.00053208 0.0334801 -+-- 73 0 0 F F -4.41D-01 0.00008362 0.00002873 0.00081620 0.00023452 0.0334801 -+-- 74 0 0 F T 3.74D+00 0.00010238 0.00002933 0.00099490 0.00029757 0.0334800 -+-- 75 0 0 F F 1.40D-01 0.00010238 0.00002933 0.00013927 0.00004165 0.0334798 -+++ 76 0 0 F T 3.10D+00 0.00010230 0.00003354 0.00107364 0.00033922 0.0334798 ---- 77 0 0 F F 1.16D-01 0.00010230 0.00003354 0.00012508 0.00003952 0.0334796 --++ 78 0 0 F T 5.13D+00 0.00008904 0.00002660 0.00121373 0.00037874 0.0334796 -+-- 79 0 0 F T 3.23D+00 0.00012999 0.00003299 0.00124154 0.00037874 0.0334795 ---- 80 0 0 F F -1.32D-01 0.00012999 0.00003299 0.00016419 0.00005009 0.0334794 --++ 81 0 0 F T 4.68D+00 0.00007256 0.00002411 0.00102087 0.00032865 0.0334794 -+-- 82 0 0 F T 4.17D+00 0.00007648 0.00002574 0.00095003 0.00032865 0.0334792 -+-- 83 0 0 F F -3.09D-01 0.00007648 0.00002574 0.00029375 0.00010162 0.0334792 -+-+ 84 0 0 F T 3.10D+00 0.00006088 0.00002265 0.00069880 0.00022703 0.0334792 -+-- 85 0 0 F F 1.03D+00 0.00006088 0.00002265 0.00072013 0.00023396 0.0334791 -+-- 86 0 0 F T 4.66D+00 0.00008331 0.00002724 0.00136974 0.00046099 0.0334790 -+-- 87 0 0 F F -2.87D-01 0.00008331 0.00002724 0.00039333 0.00013238 0.0334789 -+-- 88 0 0 F T 5.13D+00 0.00007424 0.00002129 0.00087462 0.00032861 0.0334789 -+-- 89 0 0 F F -4.16D-01 0.00007424 0.00002129 0.00036364 0.00013663 0.0334789 -+-- 90 0 0 F T 3.63D+00 0.00005555 0.00001871 0.00056061 0.00019199 0.0334789 -+-- 91 0 0 F F 6.72D-01 0.00005555 0.00001871 0.00037666 0.00012899 0.0334788 -+-- 92 0 0 F T 3.89D+00 0.00009621 0.00002289 0.00096470 0.00032098 0.0334788 -+-- 93 0 0 F F -3.71D-01 0.00009621 0.00002289 0.00035762 0.00011899 0.0334787 -+-+ 94 0 0 F T 6.04D+00 0.00006626 0.00001391 0.00056623 0.00020199 0.0334787 -+-- 95 0 0 F F -4.84D-01 0.00006626 0.00001391 0.00027420 0.00009782 0.0334787 -+-+ 96 0 0 F T 3.98D+00 0.00003577 0.00001165 0.00028561 0.00010418 0.0334787 ++-+ 97 0 0 F T 4.25D+00 0.00003245 0.00001096 0.00029100 0.00010418 0.0334787 ++-+ 98 0 0 F F 5.52D-01 0.00003245 0.00001096 0.00016050 0.00005746 0.0334786 ++++ 99 0 0 F T 2.66D+00 0.00006707 0.00001646 0.00047993 0.00016163 0.0334786 -+-- 100 0 0 F F 4.10D-01 0.00006707 0.00001646 0.00019672 0.00006625 0.0334786 -+-+ 101 0 0 F T 4.55D+00 0.00004799 0.00001531 0.00073079 0.00022788 0.0334786 -+-- 102 0 0 F F -2.41D-01 0.00004799 0.00001531 0.00017630 0.00005498 0.0334786 -+++ 103 0 0 F T 3.15D+00 0.00004738 0.00001570 0.00058907 0.00017291 0.0334786 -+-- 104 0 0 F F 8.23D-01 0.00004738 0.00001570 0.00048509 0.00014239 0.0334785 -+-- 105 0 0 F T 2.93D+00 0.00006869 0.00002172 0.00112167 0.00031529 0.0334785 -+-- 106 0 0 F F 5.30D-01 0.00006869 0.00002172 0.00059495 0.00016724 0.0334784 -+-- 107 0 0 F T 3.66D+00 0.00006856 0.00002385 0.00173696 0.00048253 0.0334784 -+-- 108 0 0 F F 1.81D-01 0.00006856 0.00002385 0.00031434 0.00008732 0.0334783 -+-+ 109 0 0 F T 4.25D+00 0.00006403 0.00002388 0.00200072 0.00056985 0.0334783 -+-- 110 0 0 F F -2.47D-01 0.00006403 0.00002388 0.00049436 0.00014081 0.0334782 -+-- 111 0 0 F T 3.97D+00 0.00006080 0.00002122 0.00146943 0.00042905 0.0334782 -+-- 112 0 0 F F 4.03D-01 0.00006080 0.00002122 0.00059274 0.00017307 0.0334781 -+-- 113 0 0 F T 4.93D+00 0.00010074 0.00002237 0.00201773 0.00060212 0.0334781 -+-- 114 0 0 F F -4.49D-01 0.00010074 0.00002237 0.00090543 0.00027019 0.0334781 -+-- 115 0 0 F T 4.63D+00 0.00005430 0.00001691 0.00108072 0.00033193 0.0334781 -+-- 116 0 0 F F -3.36D-01 0.00005430 0.00001691 0.00036261 0.00011137 0.0334780 -+-+ 117 0 0 F T 4.70D+00 0.00003686 0.00001338 0.00071874 0.00022055 0.0334780 ++-- 118 0 0 F T 3.07D+00 0.00004680 0.00001640 0.00074892 0.00022055 0.0334780 -+-- 119 0 0 F F 2.72D-01 0.00004680 0.00001640 0.00020349 0.00005993 0.0334779 -+-+ 120 0 0 F T 6.09D+00 0.00004138 0.00001265 0.00098016 0.00028048 0.0334779 ++-- 121 0 0 F F -3.76D-01 0.00004138 0.00001265 0.00036858 0.00010547 0.0334779 ++-+ 122 0 0 F T 3.10D+00 0.00005897 0.00001383 0.00062675 0.00017501 0.0334779 -+-- 123 0 0 F F 5.65D-01 0.00005897 0.00001383 0.00035410 0.00009888 0.0334779 -+-+ 124 0 0 F T 3.30D+00 0.00005358 0.00001660 0.00095503 0.00027389 0.0334779 -+-- 125 0 0 F T 4.50D+00 0.00004544 0.00001318 0.00090783 0.00027389 0.0334778 -+-- 126 0 0 F T 3.22D+00 0.00006172 0.00001631 0.00087270 0.00027389 0.0334778 -+-- 127 0 0 F F 4.26D-01 0.00006172 0.00001631 0.00037194 0.00011673 0.0334778 -+-+ 128 0 0 F T 3.87D+00 0.00007517 0.00001738 0.00121626 0.00039062 0.0334778 -+-- 129 0 0 F T 4.32D+00 0.00005294 0.00001597 0.00121588 0.00039062 0.0334777 -+-- 130 0 0 F T 3.44D+00 0.00008098 0.00001745 0.00125166 0.00039062 0.0334777 -+-- 131 0 0 F T 4.34D+00 0.00005314 0.00001575 0.00135473 0.00039062 0.0334776 -+-- 132 0 0 F F 9.96D-02 0.00005314 0.00001575 0.00013496 0.00003891 0.0334776 -+++ 133 0 0 F T 3.74D+00 0.00006391 0.00001819 0.00159949 0.00042953 0.0334776 -+-- 134 0 0 F F 4.08D-01 0.00006391 0.00001819 0.00065281 0.00017531 0.0334775 -+-- 135 0 0 F T 3.82D+00 0.00006087 0.00002065 0.00233086 0.00060484 0.0334775 -+-- 136 0 0 F F -2.46D-01 0.00006087 0.00002065 0.00057284 0.00014865 0.0334775 -+-- 137 0 0 F T 3.87D+00 0.00005724 0.00001773 0.00185370 0.00045619 0.0334775 -+-- 138 0 0 F F 2.17D-01 0.00005724 0.00001773 0.00040237 0.00009902 0.0334774 -+-+ 139 0 0 F T 5.63D+00 0.00005309 0.00001609 0.00236319 0.00055522 0.0334774 -+-- 140 0 0 F F -3.87D-01 0.00005309 0.00001609 0.00091394 0.00021472 0.0334774 -+-- 141 0 0 F T 3.22D+00 0.00005613 0.00001655 0.00149928 0.00034049 0.0334774 -+-- 142 0 0 F F 2.92D-01 0.00005613 0.00001655 0.00043808 0.00009949 0.0334773 -+-+ 143 0 0 F T 5.45D+00 0.00005045 0.00001436 0.00196847 0.00043998 0.0334773 -+-- 144 0 0 F F -4.21D-01 0.00005045 0.00001436 0.00082815 0.00018510 0.0334773 -+-- 145 0 0 F T 4.32D+00 0.00004673 0.00001213 0.00114179 0.00025488 0.0334773 -+-- 146 0 0 F F -2.41D-01 0.00004673 0.00001213 0.00027538 0.00006147 0.0334773 -+-+ 147 0 0 F T 3.54D+00 0.00003903 0.00001154 0.00085460 0.00019341 0.0334773 ++-- 148 0 0 F F 1.28D-01 0.00003903 0.00001154 0.00010973 0.00002483 0.0334772 ++++ 149 0 0 F T 4.53D+00 0.00003291 0.00001070 0.00094861 0.00021824 0.0334772 ++-- 150 0 0 F T 3.64D+00 0.00005681 0.00001214 0.00092903 0.00021824 0.0334772 -+-- 151 0 0 F F 1.32D-01 0.00005681 0.00001214 0.00012305 0.00002891 0.0334772 -+++ 152 0 0 F T 3.70D+00 0.00004212 0.00001187 0.00104873 0.00024715 0.0334772 ++-- 153 0 0 F T 4.44D+00 0.00002984 0.00001153 0.00104343 0.00024715 0.0334772 ++-- 154 0 0 F T 3.08D+00 0.00004840 0.00001325 0.00104417 0.00024715 0.0334771 -+-- 155 0 0 F F 4.61D-01 0.00004840 0.00001325 0.00048103 0.00011386 0.0334771 -+-+ 156 0 0 F T 5.83D+00 0.00003507 0.00001218 0.00146607 0.00036100 0.0334771 ++-- 157 0 0 F F -4.28D-01 0.00003507 0.00001218 0.00062781 0.00015459 0.0334771 ++-- 158 0 0 F T 3.47D+00 0.00003953 0.00001180 0.00080581 0.00020641 0.0334771 ++-- 159 0 0 F F 5.35D-01 0.00003953 0.00001180 0.00043087 0.00011037 0.0334771 ++-+ 160 0 0 F T 3.71D+00 0.00004315 0.00001404 0.00119792 0.00031678 0.0334771 ++-- 161 0 0 F F -1.77D-01 0.00004315 0.00001404 0.00021245 0.00005618 0.0334770 ++-+ 162 0 0 F T 5.13D+00 0.00003950 0.00001072 0.00095924 0.00026060 0.0334770 ++-- 163 0 0 F F -2.23D-01 0.00003950 0.00001072 0.00021419 0.00005819 0.0334770 ++-+ 164 0 0 F T 3.24D+00 0.00003640 0.00001178 0.00073681 0.00020241 0.0334770 ++-- 165 0 0 F F 1.75D-01 0.00003640 0.00001178 0.00012875 0.00003537 0.0334770 ++++ 166 0 0 F T 3.76D+00 0.00004447 0.00001175 0.00085135 0.00023778 0.0334770 ++-- 167 0 0 F F 3.74D-01 0.00004447 0.00001175 0.00031835 0.00008891 0.0334770 ++-+ 168 0 0 F T 4.13D+00 0.00005728 0.00001304 0.00114258 0.00032669 0.0334770 -+-- 169 0 0 F F -2.59D-01 0.00005728 0.00001304 0.00029556 0.00008451 0.0334769 -+-+ 170 0 0 F T 3.62D+00 0.00004773 0.00001190 0.00084623 0.00024218 0.0334769 -+-- 171 0 0 F F 1.66D-01 0.00004773 0.00001190 0.00014053 0.00004022 0.0334769 -+++ 172 0 0 F T 4.78D+00 0.00002939 0.00001108 0.00102435 0.00028240 0.0334769 ++-- 173 0 0 F T 3.41D+00 0.00004816 0.00001294 0.00104840 0.00028240 0.0334769 -+-- 174 0 0 F F 1.57D-01 0.00004816 0.00001294 0.00016441 0.00004429 0.0334769 -+++ 175 0 0 F T 4.51D+00 0.00003582 0.00001237 0.00123075 0.00032668 0.0334769 ++-- 176 0 0 F F -2.93D-01 0.00003582 0.00001237 0.00036061 0.00009572 0.0334768 ++-+ 177 0 0 F T 4.11D+00 0.00003979 0.00001067 0.00085707 0.00023097 0.0334768 ++-- 178 0 0 F F 2.05D-01 0.00003979 0.00001067 0.00017606 0.00004744 0.0334768 ++++ 179 0 0 F T 3.99D+00 0.00003782 0.00001181 0.00100223 0.00027841 0.0334768 ++-- 180 0 0 F F -1.48D-01 0.00003782 0.00001181 0.00014819 0.00004116 0.0334768 ++++ 181 0 0 F T 3.86D+00 0.00004196 0.00001099 0.00084784 0.00023725 0.0334768 ++-- 182 0 0 F F 1.36D-01 0.00004196 0.00001099 0.00011522 0.00003224 0.0334768 ++++ 183 0 0 F T 4.31D+00 0.00002944 0.00001100 0.00098974 0.00026949 0.0334768 ++-- 184 0 0 F F -2.00D-01 0.00002944 0.00001100 0.00019747 0.00005377 0.0334768 ++-+ 185 0 0 F T 3.79D+00 0.00002907 0.00001041 0.00079616 0.00021572 0.0334768 ++-- 186 0 0 F F 1.30D-01 0.00002907 0.00001041 0.00010335 0.00002800 0.0334767 ++++ 187 0 0 F T 3.10D+00 0.00004604 0.00001215 0.00086905 0.00024372 0.0334767 -+-- 188 0 0 F F 6.68D-01 0.00004604 0.00001215 0.00058016 0.00016270 0.0334767 -+-- 189 0 0 F T 4.92D+00 0.00004294 0.00001240 0.00136205 0.00040642 0.0334767 ++-- 190 0 0 F F -3.43D-01 0.00004294 0.00001240 0.00046712 0.00013938 0.0334767 ++-- 191 0 0 F T 3.73D+00 0.00002910 0.00001146 0.00086440 0.00026704 0.0334767 ++-- 192 0 0 F T 3.38D+00 0.00003567 0.00001239 0.00087296 0.00026704 0.0334767 ++-- 193 0 0 F F 6.38D-01 0.00003567 0.00001239 0.00055658 0.00017026 0.0334766 ++-- 194 0 0 F T 4.73D+00 0.00004030 0.00001218 0.00141163 0.00043730 0.0334766 ++-- 195 0 0 F F -4.41D-01 0.00004030 0.00001218 0.00062247 0.00019283 0.0334766 ++-- 196 0 0 F T 3.59D+00 0.00002723 0.00001072 0.00075156 0.00024447 0.0334766 ++-- 197 0 0 F F 5.21D-01 0.00002723 0.00001072 0.00039155 0.00012736 0.0334766 ++-- 198 0 0 F T 6.74D+00 0.00002818 0.00000958 0.00112858 0.00037183 0.0334766 ++-- 199 0 0 T F 4.41D-01 0.00002818 0.00000958 0.00049752 0.00016392 0.0334766 ++-- 200 0 0 F T 3.25D+00 0.00003411 0.00000909 0.00050068 0.00016392 0.0334766 ++-- 201 0 0 F F 4.26D-01 0.00003411 0.00000909 0.00021333 0.00006984 0.0334766 ++-+ 202 0 0 F T 3.67D+00 0.00003205 0.00001015 0.00071241 0.00023376 0.0334766 ++-- 203 0 0 F F 3.06D-01 0.00003205 0.00001015 0.00021770 0.00007143 0.0334765 ++-+ 204 0 0 F T 5.12D+00 0.00004155 0.00000976 0.00091342 0.00030519 0.0334765 ++-- 205 0 0 F F -2.74D-01 0.00004155 0.00000976 0.00025031 0.00008363 0.0334765 ++-+ 206 0 0 F T 4.30D+00 0.00002407 0.00000899 0.00066495 0.00022156 0.0334765 ++-- 207 0 0 F F 1.69D-01 0.00002407 0.00000899 0.00011242 0.00003746 0.0334765 ++++ 208 0 0 F T 4.13D+00 0.00002903 0.00000986 0.00078204 0.00025901 0.0334765 ++-- 209 0 0 F F -2.55D-01 0.00002903 0.00000986 0.00019922 0.00006598 0.0334765 ++-+ 210 0 0 F T 5.67D+00 0.00001764 0.00000719 0.00056633 0.00019303 0.0334765 ++-- 211 0 0 F T 2.39D+00 0.00003397 0.00001062 0.00056176 0.00019303 0.0334765 ++-- 212 0 0 F F 2.12D-01 0.00003397 0.00001062 0.00011889 0.00004085 0.0334765 ++++ 213 0 0 F T 1.11D+01 0.00002277 0.00000863 0.00068638 0.00023388 0.0334765 ++-- 214 0 0 T F 2.49D-01 0.00002277 0.00000863 0.00017073 0.00005818 0.0334765 ++++ 215 0 0 F T 4.84D+00 0.00001319 0.00000597 0.00018969 0.00005818 0.0334765 ++-+ 216 0 0 F T 2.29D+00 0.00002609 0.00000813 0.00019945 0.00005818 0.0334765 ++-+ 217 0 0 F T 7.01D+00 0.00002335 0.00000712 0.00015409 0.00005818 0.0334765 ==== Largest displacement in micro-iterations: 1.34D-01 Leave Link 103 at Fri Sep 25 14:45:59 2009, MaxMem= 157286400 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 0.016599 0.881967 1.353986 2 1 20001034 0.163432 -0.193217 1.242967 3 1 20001034 -1.021322 1.036439 1.651284 4 6 20001001 0.224721 1.546679 -0.021900 5 1 20001034 0.012051 2.613695 0.053215 6 1 20001034 -0.517984 1.119550 -0.696925 7 6 20001001 1.608812 1.349295 -0.676956 8 1 20001034 1.906294 0.303309 -0.590536 9 1 20001034 1.500480 1.579402 -1.737819 10 6 20001001 2.721906 2.250875 -0.110250 11 1 20001034 2.958442 1.922482 0.895987 12 1 20001034 2.370608 3.283202 -0.081151 13 6 20001001 4.009765 2.185017 -0.946991 14 1 20001034 3.767149 2.459062 -1.974612 15 1 20001034 4.377630 1.157919 -0.952939 16 6 20001001 5.140179 3.119434 -0.463983 17 1 20001034 5.950710 3.038259 -1.189408 18 1 20001034 4.795143 4.154433 -0.477796 19 6 20001001 5.723371 2.776248 0.922168 20 1 20001034 5.596270 1.707409 1.099980 21 1 20001034 6.793186 2.989361 0.916943 22 6 20001001 5.085183 3.584842 2.066840 23 1 20001034 5.441426 4.615003 2.026241 24 1 20001034 4.011571 3.616042 1.911713 25 6 20001001 5.406044 2.991817 3.456528 26 1 20001034 5.619028 1.926554 3.362463 27 1 20001034 6.302631 3.472532 3.849683 28 6 20001001 4.254065 3.155824 4.466252 29 1 20001034 4.553819 2.706804 5.413870 30 1 20001034 4.088685 4.219994 4.639944 31 6 20001003 2.956124 2.504145 4.008235 32 6 20001003 2.932766 1.134535 3.756139 33 6 20001003 1.891591 3.304673 3.571956 34 6 20001003 1.912994 0.582963 2.989780 35 1 20001033 3.753312 0.500179 4.088160 36 6 20001003 0.863922 2.751147 2.816357 37 1 20001033 1.901707 4.378045 3.745353 38 6 20001003 0.904531 1.400567 2.471478 39 1 20001033 1.964745 -0.469735 2.721060 40 1 20001033 0.084503 3.399186 2.424225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090827 0.000000 3 H 1.090655 1.755681 0.000000 4 C 1.542148 2.151949 2.147676 0.000000 5 H 2.165851 3.052406 2.471724 1.090593 0.000000 6 H 2.132712 2.439440 2.402986 1.090737 1.753886 7 C 2.622644 2.855621 3.526497 1.543945 2.163679 8 H 2.772536 2.577952 3.759544 2.167257 3.056216 9 H 3.499654 3.716848 4.259145 2.138460 2.548135 10 C 3.366984 3.788215 4.311567 2.596080 2.738918 11 H 3.153866 3.522593 4.146572 2.908088 3.141538 12 H 3.656078 4.325552 4.422042 2.761132 2.455419 13 C 4.789343 5.024559 5.777724 3.948396 4.143175 14 H 5.256750 5.511278 6.172555 4.146604 4.270452 15 H 4.941320 4.940348 5.995449 4.273713 4.710617 16 C 5.878974 6.217343 6.839394 5.179838 5.178896 17 H 6.806770 7.060558 7.790125 6.031156 6.082108 18 H 6.074450 6.581477 6.934416 5.281759 5.053100 19 C 6.028434 6.311383 7.003530 5.712990 5.779333 20 H 5.646114 5.757478 6.674328 5.489808 5.753310 21 H 7.110150 7.361300 8.088244 6.790249 6.846235 22 C 5.788284 6.259084 6.629966 5.669307 5.543869 23 H 6.619383 7.182598 7.396879 6.389327 6.113605 24 H 4.872989 5.455809 5.661465 4.728779 4.522706 25 C 6.157781 6.521448 6.956540 6.405778 6.389106 26 H 6.042544 6.224887 6.914816 6.379401 6.546867 27 H 7.242494 7.610680 8.025446 7.459159 7.397443 28 C 5.728240 6.191843 6.343937 6.242473 6.145200 29 H 6.356025 6.714317 6.930322 7.045181 7.026589 30 H 6.206595 6.813478 6.721553 6.618883 6.343281 31 C 4.279872 4.766717 4.850716 4.961783 4.931708 32 C 3.786576 3.968397 4.480496 4.666578 4.942685 33 C 3.782128 4.543782 4.161602 4.334143 4.048661 34 C 2.522209 2.591289 3.256904 3.584583 4.044858 35 H 4.645911 4.632835 5.387306 5.517129 5.894469 36 C 2.519984 3.411088 2.802100 3.148813 2.894742 37 H 4.636252 5.493630 4.908722 5.002110 4.507284 38 C 1.518603 2.144438 2.124668 2.588518 2.848894 39 H 2.737016 2.346476 3.511349 3.823276 4.520835 40 H 2.736131 3.782454 2.720820 3.071640 2.498787 6 7 8 9 10 6 H 0.000000 7 C 2.139262 0.000000 8 H 2.560213 1.090894 0.000000 9 H 2.317136 1.090925 1.763337 0.000000 10 C 3.481518 1.540448 2.165390 2.142834 0.000000 11 H 3.907378 2.150393 2.436901 3.029900 1.084576 12 H 3.661219 2.162247 3.058565 2.530732 1.090850 13 C 4.658139 2.556546 2.844728 2.699757 1.537223 14 H 4.667884 2.752075 3.166342 2.442880 2.147492 15 H 4.902453 2.789111 2.639924 3.011922 2.155481 16 C 6.005714 3.955920 4.290057 4.152321 2.593755 17 H 6.765204 4.686927 4.918934 4.715248 3.494243 18 H 6.122732 4.249843 4.815529 4.367293 2.838474 19 C 6.657373 4.639287 4.793097 5.132327 3.217250 20 H 6.399886 4.380133 4.294795 4.984474 3.165752 21 H 7.717121 5.666397 5.776598 6.086746 4.263309 22 C 6.716512 4.960972 5.285399 5.598868 3.479119 23 H 7.426195 5.714984 6.159171 6.238115 4.189210 24 H 5.792610 4.196736 4.654852 4.875712 2.759575 25 C 7.473330 5.848294 5.987909 6.650533 4.524987 26 H 7.402215 5.721185 5.660876 6.564741 4.534119 27 H 8.528127 6.857881 7.006233 7.606890 5.476779 28 C 7.319648 6.059166 6.262585 6.968345 4.910276 29 H 8.098418 6.900294 6.988495 7.857517 5.837781 30 H 7.701708 6.531470 6.889206 7.372068 5.320700 31 C 6.010412 5.009983 5.205239 5.999265 4.132907 32 C 5.633620 4.631555 4.542925 5.694991 4.029844 33 C 5.366950 4.685800 5.131739 5.596717 3.918999 34 C 4.448525 3.758290 3.591227 4.849047 3.611988 35 H 6.443960 5.293978 5.033927 6.338928 4.664267 36 C 4.112775 3.837093 4.322658 4.745389 3.502485 37 H 6.017186 5.368047 5.950078 6.169162 4.479202 38 C 3.484436 3.226651 3.403444 4.255035 3.269740 39 H 4.513578 3.870667 3.401129 4.929108 3.998916 40 H 3.911689 4.017822 4.689580 4.758069 3.833807 11 12 13 14 15 11 H 0.000000 12 H 1.775361 0.000000 13 C 2.137937 2.154652 0.000000 14 H 3.030225 2.492935 1.090856 0.000000 15 H 2.452994 3.050406 1.091004 1.763371 0.000000 16 C 2.835876 2.800697 1.544107 2.145530 2.160578 17 H 3.814119 3.755711 2.134023 2.391642 2.462961 18 H 3.200368 2.606673 2.171534 2.484252 3.062543 19 C 2.893862 3.536195 2.603797 3.509807 2.818871 20 H 2.654432 3.779298 2.633476 3.655650 2.449795 21 H 3.980444 4.543317 3.445090 4.218910 3.561677 22 C 2.942340 3.474734 3.492737 4.397491 3.938230 23 H 3.833060 3.955340 4.098121 4.843356 4.686000 24 H 2.238063 2.602893 3.196877 4.062248 3.792440 25 C 3.700082 4.670541 4.689510 5.697989 4.885101 26 H 3.627980 4.924551 4.607377 5.674274 4.555717 27 H 4.723407 5.563102 5.470193 6.432588 5.668177 28 C 3.993314 4.923668 5.505029 6.496713 5.777068 29 H 4.855065 5.940867 6.405374 7.434372 6.554871 30 H 4.535771 5.110588 5.946528 6.852489 6.382799 31 C 3.166137 4.203907 5.076048 6.037735 5.333502 32 C 2.966815 4.433688 4.937902 5.940713 4.925809 33 C 3.195220 3.684442 5.114799 5.915842 5.591387 34 C 2.696524 4.114768 4.739324 5.621639 4.685086 35 H 3.583954 5.200023 5.315749 6.371390 5.122018 36 C 2.959986 3.308887 4.937572 5.609583 5.393710 37 H 3.907091 4.007578 5.592081 6.315090 6.210745 38 C 2.640666 3.494226 4.684419 5.392839 4.883434 39 H 3.168758 4.701239 4.968342 5.820296 4.687167 40 H 3.574310 3.393618 5.314790 5.813389 5.904190 16 17 18 19 20 16 C 0.000000 17 H 1.090776 0.000000 18 H 1.091083 1.757148 0.000000 19 C 1.542499 2.139880 2.172763 0.000000 20 H 2.155879 2.671720 3.019786 1.090958 0.000000 21 H 2.157847 2.269112 2.700900 1.090847 1.763381 22 C 2.573848 3.413363 2.623687 1.539930 2.172737 23 H 2.920392 3.617442 2.626786 2.163213 3.055493 24 H 2.676622 3.702843 2.571693 2.148189 2.610185 25 C 3.931587 4.677985 4.147744 2.563230 2.690578 26 H 4.036576 4.697386 4.515509 2.586099 2.273186 27 H 4.481483 5.069998 4.632989 3.064424 3.342974 28 C 5.009365 5.905837 5.072829 3.855317 3.902718 29 H 5.921422 6.757548 6.071705 4.641989 4.549191 30 H 5.326062 6.232574 5.166686 4.310273 4.595350 31 C 5.014918 6.022318 5.121515 4.153975 4.007881 32 C 5.159644 6.098409 5.523987 4.302800 3.804947 33 C 5.184249 6.262428 5.055017 4.688619 4.731444 34 C 5.364409 6.308506 5.752066 4.858445 4.289784 35 H 5.431933 6.254849 5.940280 4.368652 3.712562 36 C 5.402095 6.481049 5.317438 5.215633 5.141056 37 H 5.458050 6.522370 5.124155 5.014105 5.270682 38 C 5.432509 6.445778 5.605253 5.245387 4.897712 39 H 5.754130 6.594370 6.294979 5.282016 4.533854 40 H 5.829226 6.899348 5.584108 5.868651 5.915684 21 22 23 24 25 21 H 0.000000 22 C 2.143393 0.000000 23 H 2.387574 1.090774 0.000000 24 H 3.019881 1.085210 1.748006 0.000000 25 C 2.893728 1.544624 2.163725 2.172710 0.000000 26 H 2.913550 2.171071 3.007456 2.746446 1.090411 27 H 3.012485 2.161786 2.317726 3.004210 1.090653 28 C 4.367200 2.575265 3.081020 2.606966 1.540616 29 H 5.031596 3.500844 3.988120 3.658668 2.153766 30 H 4.763351 2.831481 2.969408 2.795344 2.155070 31 C 4.951218 3.077306 3.815854 2.597246 2.558186 32 C 5.138507 3.672960 4.625968 3.274692 3.107470 33 C 5.583381 3.541595 4.087484 2.710659 3.530238 34 C 5.822686 4.463841 5.443857 3.842632 4.268704 35 H 5.049106 3.921066 4.902347 3.809491 3.055936 36 C 6.230625 4.367592 5.005175 3.387346 4.593323 37 H 5.818497 3.685254 3.942220 2.897310 3.779607 38 C 6.294212 4.734200 5.578015 3.856860 4.875041 39 H 6.207579 5.157978 6.198762 4.640918 4.936173 40 H 6.888126 5.016871 5.507561 3.966303 5.436028 26 27 28 29 30 26 H 0.000000 27 H 1.759189 0.000000 28 C 2.143030 2.162656 0.000000 29 H 2.439617 2.468068 1.090620 0.000000 30 H 3.038712 2.466732 1.090861 1.762117 0.000000 31 C 2.800301 3.487409 1.522864 2.137642 2.150788 32 C 2.828122 4.102556 2.517081 2.801413 3.411351 33 C 3.979558 4.422960 2.530455 3.292044 2.608760 34 C 3.959648 5.325218 3.778914 4.166637 4.548039 35 H 2.458063 3.923108 2.728764 2.695832 3.775442 36 C 4.856873 5.582805 3.791963 4.512691 3.985232 37 H 4.469327 4.494326 2.747200 3.551154 2.368152 38 C 4.826696 5.944070 4.275445 4.866337 4.773913 39 H 4.416717 5.969298 4.629402 4.903563 5.494251 40 H 5.803439 6.379845 4.649123 5.421454 4.649366 31 32 33 34 35 31 C 0.000000 32 C 1.392813 0.000000 33 C 1.401576 2.414015 0.000000 34 C 2.411702 1.389774 2.783360 0.000000 35 H 2.158188 1.089009 3.405533 2.144775 0.000000 36 C 2.420515 2.788681 1.390476 2.414881 3.877230 37 H 2.166196 3.403462 1.087335 3.869582 4.310893 38 C 2.790796 2.415547 2.410593 1.397895 3.397045 39 H 3.388748 2.140593 3.869823 1.087687 2.451259 40 H 3.399469 3.874951 2.142846 3.405047 4.963172 36 37 38 39 40 36 C 0.000000 37 H 2.141688 0.000000 38 C 1.394510 3.388583 0.000000 39 H 3.405140 4.955212 2.164342 0.000000 40 H 1.086838 2.450668 2.160823 4.311841 0.000000 Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 3.143713 -0.690740 0.253217 2 1 20001034 3.424749 -0.586270 1.302030 3 1 20001034 3.897546 -1.320167 -0.221214 4 6 20001001 3.198254 0.701978 -0.406770 5 1 20001034 2.989817 0.608082 -1.473134 6 1 20001034 4.224634 1.058722 -0.311986 7 6 20001001 2.277707 1.784174 0.197558 8 1 20001034 2.349899 1.756862 1.285718 9 1 20001034 2.652603 2.752119 -0.138077 10 6 20001001 0.799916 1.678881 -0.224377 11 1 20001034 0.365370 0.801765 0.242682 12 1 20001034 0.740363 1.578697 -1.308983 13 6 20001001 -0.020325 2.904366 0.209728 14 1 20001034 0.445587 3.796891 -0.210144 15 1 20001034 0.015076 2.988803 1.296883 16 6 20001001 -1.496246 2.885046 -0.243648 17 1 20001034 -1.931326 3.840848 0.051205 18 1 20001034 -1.547652 2.827376 -1.331993 19 6 20001001 -2.357775 1.770619 0.384942 20 1 20001034 -1.937206 1.510141 1.357290 21 1 20001034 -3.365672 2.154408 0.548639 22 6 20001001 -2.467206 0.515203 -0.500123 23 1 20001034 -3.121394 0.724259 -1.347544 24 1 20001034 -1.486113 0.291852 -0.906633 25 6 20001001 -3.014018 -0.704680 0.273661 26 1 20001034 -2.800037 -0.592829 1.337004 27 1 20001034 -4.097988 -0.741603 0.158898 28 6 20001001 -2.405254 -2.040890 -0.192651 29 1 20001034 -2.833514 -2.846886 0.404354 30 1 20001034 -2.687503 -2.211025 -1.232538 31 6 20001003 -0.889024 -2.089558 -0.059249 32 6 20001003 -0.309431 -1.925281 1.196543 33 6 20001003 -0.086619 -2.010249 -1.205665 34 6 20001003 1.033359 -1.584275 1.306562 35 1 20001033 -0.920497 -1.983223 2.096088 36 6 20001003 1.260107 -1.682145 -1.095657 37 1 20001033 -0.525490 -2.119158 -2.194517 38 6 20001003 1.808616 -1.407937 0.156783 39 1 20001033 1.443274 -1.363701 2.289608 40 1 20001033 1.850841 -1.553028 -1.998750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6079064 0.5027062 0.3161337 Leave Link 202 at Fri Sep 25 14:45:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri Sep 25 14:45:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 40 primitive gaussians, 40 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 242.7322485107 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:45:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 1520.121976819 Non-bonded pair -1520.109949539 Harmonic stretch I 0.001631318 Harmonic bend I 0.005554289 Amber torsion 0.013816584 Improper torsion 0.000446981 Energy per function class: Coulomb 0.003166622 Vanderwaals 0.008860658 Stretching 0.001631318 Bending 0.005554289 Torsion 0.013816584 Out-of-plane 0.000446981 Energy= 0.033476452639 NIter= 0. Dipole moment= -0.060408 0.225625 -0.044075 Leave Link 402 at Fri Sep 25 14:45:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-6.04080623D-02 2.25625366D-01-4.40747957D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.014811191 RMS 0.003486587 Leave Link 716 at Fri Sep 25 14:45:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri Sep 25 14:46:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.3997837294 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 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:46:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 744 NPtTot= 93780 NUsed= 99409 NTot= 99441 NSgBfM= 102 102 102 102 102 NAtAll= 12 12. Leave Link 302 at Fri Sep 25 14:46:01 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Sep 25 14:46:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.291506730579 Leave Link 401 at Fri Sep 25 14:46:02 2009, MaxMem= 157286400 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 99036 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=14874583. IEnd= 149836 IEndB= 149836 NGot= 157286400 MDV= 143364052 LenX= 143364052 LenY= 143353207 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -232.239451818818 DIIS: error= 2.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.239451818818 IErMin= 1 ErrMin= 2.43D-03 ErrMax= 2.43D-03 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.265 Goal= None Shift= 0.000 GapD= 0.265 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.53D-04 MaxDP=9.21D-03 OVMax= 1.71D-02 Cycle 2 Pass 0 IDiag 1: E= -232.241850752423 Delta-E= -0.002398933605 Rises=F Damp=F DIIS: error= 4.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -232.241850752423 IErMin= 2 ErrMin= 4.67D-04 ErrMax= 4.67D-04 EMaxC= 1.00D-01 BMatC= 3.29D-05 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.67D-03 Coeff-Com: -0.278D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.277D-01 0.103D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=1.31D-03 DE=-2.40D-03 OVMax= 3.02D-03 Cycle 3 Pass 0 IDiag 1: E= -232.241877462247 Delta-E= -0.000026709824 Rises=F Damp=F DIIS: error= 4.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.241877462247 IErMin= 2 ErrMin= 4.67D-04 ErrMax= 4.74D-04 EMaxC= 1.00D-01 BMatC= 2.85D-05 BMatP= 3.29D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.74D-03 Coeff-Com: -0.419D-01 0.511D+00 0.531D+00 Coeff-En: 0.000D+00 0.217D+00 0.783D+00 Coeff: -0.417D-01 0.510D+00 0.532D+00 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=6.69D-05 MaxDP=1.14D-03 DE=-2.67D-05 OVMax= 2.39D-03 Cycle 4 Pass 0 IDiag 1: E= -232.241904233930 Delta-E= -0.000026771683 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.241904233930 IErMin= 4 ErrMin= 2.08D-04 ErrMax= 2.08D-04 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 2.85D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03 Coeff-Com: -0.210D-01 0.208D+00 0.302D+00 0.511D+00 Coeff-En: 0.000D+00 0.000D+00 0.166D-01 0.983D+00 Coeff: -0.209D-01 0.208D+00 0.301D+00 0.512D+00 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=3.29D-04 DE=-2.68D-05 OVMax= 1.01D-03 Cycle 5 Pass 0 IDiag 1: E= -232.241907366885 Delta-E= -0.000003132955 Rises=F Damp=F DIIS: error= 6.57D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.241907366885 IErMin= 5 ErrMin= 6.57D-05 ErrMax= 6.57D-05 EMaxC= 1.00D-01 BMatC= 2.89D-07 BMatP= 2.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-02 0.332D-01 0.827D-01 0.272D+00 0.617D+00 Coeff: -0.466D-02 0.332D-01 0.827D-01 0.272D+00 0.617D+00 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=7.28D-06 MaxDP=1.16D-04 DE=-3.13D-06 OVMax= 2.77D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -232.241874252937 Delta-E= 0.000033113948 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.241874252937 IErMin= 1 ErrMin= 2.15D-05 ErrMax= 2.15D-05 EMaxC= 1.00D-01 BMatC= 5.75D-08 BMatP= 5.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=7.28D-06 MaxDP=1.16D-04 DE= 3.31D-05 OVMax= 1.83D-04 Cycle 7 Pass 1 IDiag 1: E= -232.241874235335 Delta-E= 0.000000017603 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -232.241874252937 IErMin= 1 ErrMin= 2.15D-05 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 7.81D-08 BMatP= 5.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D+00 0.456D+00 Coeff: 0.544D+00 0.456D+00 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=6.86D-05 DE= 1.76D-08 OVMax= 1.48D-04 Cycle 8 Pass 1 IDiag 1: E= -232.241874313204 Delta-E= -0.000000077869 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.241874313204 IErMin= 3 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 6.11D-09 BMatP= 5.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.877D-01 0.226D+00 0.686D+00 Coeff: 0.877D-01 0.226D+00 0.686D+00 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=1.82D-05 DE=-7.79D-08 OVMax= 4.97D-05 Cycle 9 Pass 1 IDiag 1: E= -232.241874318927 Delta-E= -0.000000005723 Rises=F Damp=F DIIS: error= 4.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.241874318927 IErMin= 4 ErrMin= 4.03D-06 ErrMax= 4.03D-06 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 6.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.851D-01 0.416D+00 0.509D+00 Coeff: -0.101D-01 0.851D-01 0.416D+00 0.509D+00 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=3.92D-07 MaxDP=6.98D-06 DE=-5.72D-09 OVMax= 1.60D-05 Cycle 10 Pass 1 IDiag 1: E= -232.241874320348 Delta-E= -0.000000001421 Rises=F Damp=F DIIS: error= 5.57D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.241874320348 IErMin= 5 ErrMin= 5.57D-07 ErrMax= 5.57D-07 EMaxC= 1.00D-01 BMatC= 4.39D-11 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.911D-02 0.310D-01 0.174D+00 0.255D+00 0.550D+00 Coeff: -0.911D-02 0.310D-01 0.174D+00 0.255D+00 0.550D+00 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=6.67D-08 MaxDP=8.56D-07 DE=-1.42D-09 OVMax= 1.73D-06 Cycle 11 Pass 1 IDiag 1: E= -232.241874320390 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 9.40D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -232.241874320390 IErMin= 6 ErrMin= 9.40D-08 ErrMax= 9.40D-08 EMaxC= 1.00D-01 BMatC= 8.61D-13 BMatP= 4.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-02 0.900D-02 0.537D-01 0.828D-01 0.210D+00 0.647D+00 Coeff: -0.326D-02 0.900D-02 0.537D-01 0.828D-01 0.210D+00 0.647D+00 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.64D-07 DE=-4.21D-11 OVMax= 2.93D-07 Cycle 12 Pass 1 IDiag 1: E= -232.241874320393 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -232.241874320393 IErMin= 7 ErrMin= 2.44D-08 ErrMax= 2.44D-08 EMaxC= 1.00D-01 BMatC= 8.92D-14 BMatP= 8.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-03-0.314D-03-0.266D-03 0.161D-02 0.118D-01 0.249D+00 Coeff-Com: 0.739D+00 Coeff: -0.136D-03-0.314D-03-0.266D-03 0.161D-02 0.118D-01 0.249D+00 Coeff: 0.739D+00 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=4.11D-09 MaxDP=6.98D-08 DE=-2.56D-12 OVMax= 1.46D-07 SCF Done: E(RB3LYP) = -232.241874320 A.U. after 12 cycles Convg = 0.4107D-08 -V/T = 2.0101 KE= 2.299232622927D+02 PE=-9.441254311455D+02 EE= 2.785605108030D+02 Leave Link 502 at Fri Sep 25 14:46:27 2009, MaxMem= 157286400 cpu: 25.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Sep 25 14:46:27 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Sep 25 14:46:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri Sep 25 14:46:34 2009, MaxMem= 157286400 cpu: 6.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-3.23009718D-02 1.55167879D-01-8.85258133D-03 ***** Axes restored to original set ***** Cartesian Forces: Max 0.012501734 RMS 0.002780556 Leave Link 716 at Fri Sep 25 14:46:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri Sep 25 14:46:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.0690253233 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:46:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 398.008846096 Non-bonded pair -397.999388346 Harmonic stretch I 0.000863753 Harmonic bend I 0.000088554 Amber torsion 0.006872124 Improper torsion 0.000446981 Energy per function class: Coulomb 0.003748054 Vanderwaals 0.005709695 Stretching 0.000863753 Bending 0.000088554 Torsion 0.006872124 Out-of-plane 0.000446981 Energy= 0.017729162196 NIter= 0. Dipole moment= -0.047559 0.174932 -0.041553 Leave Link 402 at Fri Sep 25 14:46:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-4.75589978D-02 1.74931770D-01-4.15529575D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.019839603 RMS 0.004910189 Leave Link 716 at Fri Sep 25 14:46:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.017729162196 ONIOM: gridpoint 2 method: high system: model energy: -232.241874320393 ONIOM: gridpoint 3 method: low system: real energy: 0.033476452639 ONIOM: extrapolated energy = -232.226127029950 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.06625196D-01 3.58948619D-02-1.78576248D-01 ONIOM: Dipole moment (Debye): X= 0.2710 Y= 0.0912 Z= -0.4539 Tot= 0.5365 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri Sep 25 14:46:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Rotating derivatives to standard orientation. Dipole =-4.51500362D-02 2.05861475D-01-1.13744195D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003773402 -0.001564095 -0.000178751 2 1 0.000000623 -0.000020263 -0.000001495 3 1 -0.000007512 0.000001799 0.000001566 4 6 0.000008877 -0.000003626 0.000003134 5 1 -0.000006127 0.000011758 0.000001170 6 1 -0.000007578 -0.000009672 -0.000006435 7 6 0.000003665 0.000002126 -0.000009690 8 1 -0.000003515 -0.000001081 -0.000000723 9 1 -0.000000973 0.000005657 0.000004793 10 6 -0.000014047 0.000005269 0.000007724 11 1 0.000005163 -0.000003683 0.000008101 12 1 -0.000000853 0.000009024 -0.000000083 13 6 -0.000018530 0.000005165 -0.000013799 14 1 -0.000001705 0.000008978 0.000003161 15 1 0.000007912 -0.000005990 -0.000009182 16 6 -0.000006590 -0.000005447 0.000005537 17 1 0.000004383 0.000007502 -0.000007313 18 1 -0.000001325 -0.000000962 0.000001625 19 6 -0.000009892 -0.000012045 0.000008737 20 1 -0.000003963 0.000001822 -0.000007510 21 1 0.000010602 -0.000000144 0.000000429 22 6 -0.000011646 0.000000204 -0.000001636 23 1 -0.000001480 0.000007671 -0.000007542 24 1 -0.000004874 -0.000005111 -0.000002258 25 6 -0.000000494 -0.000000895 0.000005667 26 1 0.000001873 -0.000001347 -0.000000388 27 1 -0.000001325 0.000006814 -0.000003409 28 6 0.000807019 0.001177943 0.003087003 29 1 0.000003736 -0.000001203 0.000008380 30 1 -0.000005386 0.000023351 0.000003039 31 6 0.000898477 0.006393497 -0.002501547 32 6 0.003147177 -0.002941912 0.002329589 33 6 0.003808725 0.000961821 0.003135167 34 6 -0.002453150 -0.002606642 -0.002854157 35 1 -0.001052430 0.000632429 -0.000047876 36 6 -0.000978088 0.001361810 -0.001269907 37 1 -0.000089829 -0.000282363 0.001059973 38 6 0.001422858 -0.002943035 -0.003623964 39 1 -0.001066120 0.000159270 0.000724435 40 1 -0.000610258 -0.000374396 0.000148437 ------------------------------------------------------------------- Cartesian Forces: Max 0.006393497 RMS 0.001223462 Leave Link 716 at Fri Sep 25 14:46:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006318795 RMS 0.001888872 Search for a local minimum. Step number 4 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18889D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.12D-04 DEPred=-8.20D-04 R= 3.81D-01 Trust test= 3.81D-01 RLast= 1.88D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Generate structures for explicit line search Point E(MM,Real) E(MM,Model) E(QM,Model) E(Total) 1 -1.000 0.03345753 0.01765815 -232.24161394 -232.22581456 2 -0.900 0.03334646 0.01757700 -232.24173447 -232.22596501 3 -0.800 0.03326035 0.01751544 -232.24183404 -232.22608913 4 -0.700 0.03319925 0.01747348 -232.24191262 -232.22618686 5 -0.600 0.03316319 0.01745113 -232.24197022 -232.22625816 6 -0.500 0.03315225 0.01744838 -232.24200682 -232.22630296 7 -0.400 0.03316647 0.01746527 -232.24202240 -232.22632120 8 -0.300 0.03320593 0.01750178 -232.24201696 -232.22631281 9 -0.200 0.03327070 0.01755793 -232.24199047 -232.22627770 10 -0.100 0.03336084 0.01763372 -232.24194293 -232.22621581 11 0.000 0.03347645 0.01772916 -232.24187432 -232.22612703 12 0.100 0.03361761 0.01784426 -232.24178463 -232.22601128 13 0.200 0.03378442 0.01797902 -232.24167385 -232.22586845 14 0.300 0.03397696 0.01813344 -232.24154196 -232.22569844 15 0.400 0.03419535 0.01830754 -232.24138895 -232.22550114 16 0.500 0.03443969 0.01850130 -232.24121481 -232.22527643 17 0.600 0.03471010 0.01871474 -232.24101953 -232.22502417 18 0.700 0.03500670 0.01894786 -232.24080309 -232.22474425 19 0.800 0.03532962 0.01920066 -232.24056548 -232.22443651 20 0.900 0.03567899 0.01947314 -232.24030668 -232.22410083 21 1.000 0.03605495 0.01976530 -232.24002669 -232.22373704 22 1.100 0.03645765 0.02007715 -232.23972549 -232.22334499 23 1.200 0.03688723 0.02040867 -232.23940306 -232.22292451 24 1.300 0.03734386 0.02075988 -232.23905940 -232.22247543 25 1.400 0.03782770 0.02113077 -232.23869449 -232.22199757 26 1.500 0.03833892 0.02152134 -232.23830832 -232.22149074 27 1.600 0.03887770 0.02193158 -232.23790088 -232.22095476 28 1.700 0.03944423 0.02236150 -232.23747215 -232.22038942 29 1.800 0.04003869 0.02281108 -232.23702212 -232.21979451 30 1.900 0.04066130 0.02328034 -232.23655077 -232.21916981 31 2.000 0.04131224 0.02376925 -232.23605810 -232.21851511 Eigenvalues --- 0.01795 0.01905 0.02046 0.02181 0.02279 Eigenvalues --- 0.02381 0.02443 0.02627 0.08900 0.15707 Eigenvalues --- 0.15921 0.15958 0.21308 0.22565 0.23657 Eigenvalues --- 0.24496 0.25782 0.27162 0.30071 0.31541 Eigenvalues --- 0.36508 0.36901 0.37236 0.39207 0.40764 Eigenvalues --- 0.41613 0.44227 0.46254 0.48601 2.07992 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.88490504D-04 EMin= 1.79493020D-02 QM/MM linear search produced a step of -0.38148. Iteration 1 RMS(Cart)= 0.01489548 RMS(Int)= 0.00014496 Iteration 2 RMS(Cart)= 0.00013234 RMS(Int)= 0.00007081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86974 0.00287 0.00564 0.00106 0.00670 2.87644 R2 2.87780 0.00212 0.00575 -0.00190 0.00385 2.88165 R3 2.63204 0.00574 0.00741 0.00717 0.01460 2.64663 R4 2.64859 -0.00165 0.00095 -0.00794 -0.00698 2.64161 R5 2.62629 0.00632 0.00849 0.00461 0.01311 2.63941 R6 2.05793 -0.00118 -0.00368 0.00016 -0.00352 2.05441 R7 2.62762 0.00422 0.00482 0.00552 0.01032 2.63794 R8 2.05476 -0.00011 -0.00045 0.00044 -0.00001 2.05475 R9 4.04939 0.00134 -0.01041 0.00886 -0.00154 4.04785 R10 2.64164 0.00051 -0.00163 0.00252 0.00089 2.64253 R11 2.05543 -0.00038 -0.00174 0.00109 -0.00065 2.05478 R12 2.63524 0.00410 0.00548 0.00402 0.00948 2.64472 R13 2.05383 -0.00094 -0.00304 0.00266 -0.00039 2.05343 A1 2.08235 0.00190 -0.00102 0.00894 0.00795 2.09030 A2 2.09041 0.00046 0.01100 -0.00957 0.00142 2.09183 A3 2.08584 -0.00191 -0.00699 0.00047 -0.00636 2.07948 A4 2.09714 0.00124 0.00212 0.00314 0.00534 2.10249 A5 2.10016 -0.00061 -0.00193 -0.00037 -0.00235 2.09781 A6 2.08267 -0.00055 -0.00012 -0.00305 -0.00321 2.07946 A7 2.09801 0.00056 0.00160 -0.00077 0.00097 2.09898 A8 2.10264 -0.00075 0.00374 -0.00523 -0.00145 2.10119 A9 2.07888 0.00027 -0.00440 0.00527 0.00093 2.07981 A10 2.09633 0.00005 0.00310 -0.00238 0.00096 2.09729 A11 2.07766 0.00062 0.00219 0.00034 0.00267 2.08032 A12 2.10457 -0.00056 -0.00382 0.00131 -0.00237 2.10221 A13 2.09256 0.00249 0.00513 0.00417 0.00936 2.10192 A14 2.08143 -0.00144 -0.01040 0.00147 -0.00896 2.07247 A15 2.10497 -0.00092 0.00476 -0.00539 -0.00063 2.10434 A16 2.08854 0.00175 0.00469 0.00331 0.00804 2.09657 A17 2.08944 0.00105 0.00492 -0.00196 0.00300 2.09244 A18 2.08952 -0.00244 -0.00749 -0.00174 -0.00914 2.08038 D1 -2.81932 -0.00214 0.00567 -0.02406 -0.01845 -2.83777 D2 0.23572 -0.00106 0.00658 -0.02800 -0.02150 0.21423 D3 0.08540 0.00006 0.02251 -0.02610 -0.00352 0.08188 D4 3.14045 0.00114 0.02341 -0.03004 -0.00657 3.13388 D5 2.82937 0.00211 0.01272 0.01641 0.02901 2.85838 D6 -0.21967 0.00102 -0.00235 0.02552 0.02315 -0.19651 D7 -0.07424 -0.00029 -0.00279 0.01591 0.01318 -0.06107 D8 -3.12328 -0.00138 -0.01786 0.02502 0.00732 -3.11596 D9 -0.00271 0.00017 -0.02360 0.01344 -0.01015 -0.01286 D10 3.03635 0.00141 -0.00060 0.00545 0.00477 3.04112 D11 -3.05862 -0.00090 -0.02441 0.01721 -0.00717 -3.06579 D12 -0.01956 0.00035 -0.00141 0.00922 0.00776 -0.01181 D13 -0.01989 0.00043 -0.01610 0.00729 -0.00883 -0.02872 D14 -3.06343 -0.00100 -0.01095 0.00477 -0.00618 -3.06961 D15 3.03041 0.00145 -0.00099 -0.00224 -0.00318 3.02723 D16 -0.01314 0.00002 0.00415 -0.00476 -0.00052 -0.01366 D17 2.85992 0.00235 0.01936 0.00764 0.02705 2.88697 D18 -0.09176 0.00010 0.00481 0.01017 0.01498 -0.07678 D19 -0.17754 0.00101 -0.00414 0.01582 0.01164 -0.16591 D20 -3.12922 -0.00123 -0.01870 0.01835 -0.00043 -3.12965 D21 -2.84885 -0.00256 0.00055 -0.01818 -0.01765 -2.86650 D22 0.10272 -0.00023 0.01510 -0.02013 -0.00505 0.09767 D23 0.19335 -0.00114 -0.00564 -0.01522 -0.02081 0.17254 D24 -3.13826 0.00119 0.00890 -0.01717 -0.00822 3.13671 Item Value Threshold Converged? Maximum Force 0.006319 0.000450 NO RMS Force 0.001889 0.000300 NO Maximum Displacement 0.065201 0.001800 NO RMS Displacement 0.014883 0.001200 NO Maximum MM Force 0.000023 0.000450 YES RMS MM Force 0.000007 0.000300 YES Predicted change in Energy=-3.475048D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NRF= 0 NRA= 0 NVA= 28 HaveQM=F NVQ= 0 Convergence limit is 0.300E-04 MaxStp= 5000 StMxLn= 1.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00004500 0.00003000 0.00018000 0.00012000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.01309577 0.00328185 0.01309577 0.00328185 0.0347038 ---- 2 0 0 F F 1.29D+00 0.01309577 0.00328185 0.01686424 0.00422625 0.0339957 ---- 3 0 0 F T 3.94D+00 0.00596289 0.00169335 0.02883749 0.00750810 0.0336661 ---- 4 0 0 F F -3.95D-01 0.00596289 0.00169335 0.01140465 0.00296930 0.0335021 ---- 5 0 0 F T 3.83D+00 0.00318814 0.00098867 0.01345044 0.00453880 0.0333792 ---- 6 0 0 F F -1.90D-01 0.00318814 0.00098867 0.00255016 0.00086054 0.0332586 ---- 7 0 0 F T 2.30D+00 0.00324827 0.00101225 0.01120275 0.00367825 0.0332517 ---- 8 0 0 F F 9.86D-01 0.00324827 0.00101225 0.01104406 0.00362615 0.0331037 ---- 9 0 0 F T 6.21D+00 0.00299533 0.00075895 0.01807162 0.00730440 0.0330553 ---- 10 0 0 T F 3.37D-01 0.00299533 0.00075895 0.00609577 0.00246386 0.0331999 ---- 11 0 0 F T 4.17D+00 0.00118100 0.00043978 0.00625005 0.00246386 0.0330046 ---- 12 0 0 F F -3.40D-01 0.00118100 0.00043978 0.00212727 0.00083860 0.0329882 ---- 13 0 0 F T 3.04D+00 0.00111331 0.00035955 0.00515496 0.00162526 0.0329823 ---- 14 0 0 F F 8.38D-01 0.00111331 0.00035955 0.00432175 0.00136257 0.0329582 ---- 15 0 0 F T 3.81D+00 0.00156703 0.00040336 0.00864603 0.00298783 0.0329519 ---- 16 0 0 F F -2.55D-01 0.00156703 0.00040336 0.00220139 0.00076074 0.0329348 ---- 17 0 0 F T 3.88D+00 0.00124217 0.00031573 0.00579431 0.00222709 0.0329325 ---- 18 0 0 F F 1.38D+00 0.00124217 0.00031573 0.00799702 0.00307372 0.0329068 ---- 19 0 0 F T 4.46D+00 0.00135635 0.00043833 0.01263435 0.00530081 0.0328939 ---- 20 0 0 F F -4.75D-01 0.00135635 0.00043833 0.00600450 0.00251922 0.0328905 ---- 21 0 0 F T 4.63D+00 0.00079705 0.00029108 0.00751596 0.00278159 0.0328750 ---- 22 0 0 F F -2.84D-01 0.00079705 0.00029108 0.00213654 0.00079071 0.0328651 ---- 23 0 0 F T 3.12D+00 0.00121438 0.00028362 0.00543245 0.00199088 0.0328632 ---- 24 0 0 F F 6.26D-01 0.00121438 0.00028362 0.00339897 0.00124565 0.0328486 ---- 25 0 0 F T 4.76D+00 0.00069656 0.00027971 0.00885867 0.00323653 0.0328460 ---- 26 0 0 F F -3.78D-01 0.00069656 0.00027971 0.00334657 0.00122267 0.0328399 ---- 27 0 0 F T 3.76D+00 0.00087775 0.00023555 0.00522632 0.00201385 0.0328363 ---- 28 0 0 F F 4.46D-01 0.00087775 0.00023555 0.00233310 0.00089901 0.0328248 ---- 29 0 0 F T 5.83D+00 0.00071112 0.00021597 0.00858283 0.00291286 0.0328236 ---- 30 0 0 T F 4.99D-01 0.00071112 0.00021597 0.00428143 0.00145304 0.0328237 ---- 31 0 0 F T 3.29D+00 0.00051187 0.00019278 0.00424926 0.00145304 0.0328179 ---- 32 0 0 F F 3.21D-01 0.00051187 0.00019278 0.00136509 0.00046680 0.0328116 ---- 33 0 0 F T 6.10D+00 0.00040015 0.00015205 0.00581612 0.00191984 0.0328112 ---- 34 0 0 F F -3.81D-02 0.00040015 0.00015205 0.00022169 0.00007318 0.0328055 ---+ 35 0 0 F T 3.66D+00 0.00051645 0.00018559 0.00491938 0.00184666 0.0328054 ---- 36 0 0 F F -9.96D-02 0.00051645 0.00018559 0.00048986 0.00018389 0.0328007 ---- 37 0 0 F T 4.65D+00 0.00048525 0.00014901 0.00438309 0.00166278 0.0328007 ---- 38 0 0 F F -7.03D-02 0.00048525 0.00014901 0.00030813 0.00011689 0.0327967 ---+ 39 0 0 F T 5.88D+00 0.00044709 0.00012053 0.00426677 0.00154588 0.0327966 ---- 40 0 0 T F 4.36D-01 0.00044709 0.00012053 0.00186224 0.00067470 0.0327977 ---- 41 0 0 F T 2.90D+00 0.00041967 0.00010697 0.00198083 0.00067470 0.0327951 ---- 42 0 0 F F 7.91D-01 0.00041967 0.00010697 0.00156615 0.00053346 0.0327931 ---- 43 0 0 F T 4.38D+00 0.00045427 0.00011126 0.00377116 0.00120816 0.0327926 ---- 44 0 0 F F -3.53D-01 0.00045427 0.00011126 0.00133164 0.00042661 0.0327916 ---- 45 0 0 F T 3.77D+00 0.00024318 0.00009136 0.00239099 0.00078155 0.0327911 ---- 46 0 0 F F 3.16D-01 0.00024318 0.00009136 0.00075573 0.00024703 0.0327895 ---- 47 0 0 F T 3.09D+00 0.00039418 0.00011233 0.00331190 0.00102857 0.0327894 ---- 48 0 0 F F 7.11D-02 0.00039418 0.00011233 0.00023561 0.00007317 0.0327876 ---+ 49 0 0 F T 4.46D+00 0.00028142 0.00009317 0.00340474 0.00110175 0.0327876 ---- 50 0 0 F F 2.65D-01 0.00028142 0.00009317 0.00090287 0.00029216 0.0327857 ---- 51 0 0 F T 3.74D+00 0.00043351 0.00011170 0.00398790 0.00139391 0.0327856 ---- 52 0 0 F F -2.22D-01 0.00043351 0.00011170 0.00088703 0.00031005 0.0327842 ---- 53 0 0 F T 4.31D+00 0.00026270 0.00008879 0.00313812 0.00108386 0.0327840 ---- 54 0 0 F F -6.45D-02 0.00026270 0.00008879 0.00020252 0.00006995 0.0327827 ---+ 55 0 0 F T 3.30D+00 0.00025200 0.00009565 0.00276758 0.00101391 0.0327827 ---- 56 0 0 F F 4.85D-01 0.00025200 0.00009565 0.00134160 0.00049150 0.0327810 ---- 57 0 0 F T 6.30D+00 0.00035447 0.00008177 0.00397794 0.00150541 0.0327808 ---- 58 0 0 T F 3.05D-01 0.00035447 0.00008177 0.00121481 0.00045973 0.0327831 ---- 59 0 0 F T 4.09D+00 0.00016110 0.00005273 0.00151270 0.00045973 0.0327803 ---- 60 0 0 F F 1.01D+00 0.00016110 0.00005273 0.00152896 0.00046467 0.0327796 ---- 61 0 0 F T 5.48D+00 0.00018723 0.00006228 0.00335960 0.00092441 0.0327793 ---- 62 0 0 T F 4.82D-01 0.00018723 0.00006228 0.00161807 0.00044522 0.0327794 ---- 63 0 0 F T 4.13D+00 0.00011340 0.00004716 0.00173890 0.00044522 0.0327789 ---- 64 0 0 F F 7.28D-01 0.00011340 0.00004716 0.00126576 0.00032408 0.0327783 ---- 65 0 0 F T 3.38D+00 0.00019765 0.00006698 0.00299590 0.00076930 0.0327782 ---- 66 0 0 F F 5.67D-01 0.00019765 0.00006698 0.00169840 0.00043612 0.0327773 ---- 67 0 0 F T 4.30D+00 0.00020881 0.00007303 0.00455686 0.00120542 0.0327772 ---- 68 0 0 F F 3.37D-02 0.00020881 0.00007303 0.00015337 0.00004057 0.0327762 --++ 69 0 0 F T 4.38D+00 0.00021515 0.00007238 0.00451813 0.00124599 0.0327762 ---- 70 0 0 F F -3.14D-01 0.00021515 0.00007238 0.00141830 0.00039113 0.0327757 ---- 71 0 0 F T 5.18D+00 0.00012137 0.00005360 0.00288566 0.00085486 0.0327756 ---- 72 0 0 F F 1.89D-01 0.00012137 0.00005360 0.00054518 0.00016150 0.0327748 ---- 73 0 0 F T 3.61D+00 0.00019154 0.00006898 0.00351175 0.00101636 0.0327748 ---- 74 0 0 F F -2.24D-01 0.00019154 0.00006898 0.00078836 0.00022817 0.0327743 ---- 75 0 0 F T 5.92D+00 0.00010953 0.00004593 0.00284027 0.00078820 0.0327743 ---- 76 0 0 F F -3.07D-01 0.00010953 0.00004593 0.00087070 0.00024163 0.0327740 ---- 77 0 0 F T 3.00D+00 0.00024040 0.00005261 0.00203453 0.00054657 0.0327739 ---- 78 0 0 F F 2.04D-01 0.00024040 0.00005261 0.00041513 0.00011152 0.0327735 ---+ 79 0 0 F T 4.14D+00 0.00014375 0.00004792 0.00252099 0.00065809 0.0327735 ---- 80 0 0 F F -2.51D-01 0.00014375 0.00004792 0.00063239 0.00016508 0.0327732 ---- 81 0 0 F T 6.39D+00 0.00008297 0.00003186 0.00192946 0.00049301 0.0327732 ---- 82 0 0 F F -2.16D-01 0.00008297 0.00003186 0.00041589 0.00010627 0.0327730 ---+ 83 0 0 F T 2.30D+00 0.00014864 0.00004609 0.00146976 0.00038674 0.0327730 ---- 84 0 0 F F 6.47D-01 0.00014864 0.00004609 0.00095061 0.00025014 0.0327727 ---- 85 0 0 F T 7.38D+00 0.00009474 0.00003187 0.00238799 0.00063688 0.0327726 ---- 86 0 0 T F 5.00D-01 0.00009474 0.00003187 0.00119326 0.00031825 0.0327726 ---- 87 0 0 F T 2.50D+00 0.00012619 0.00003787 0.00127741 0.00031825 0.0327725 ---- 88 0 0 F F 2.65D+00 0.00012619 0.00003787 0.00338875 0.00084425 0.0327722 ---- 89 0 0 F T 3.61D+00 0.00025274 0.00005963 0.00467520 0.00116250 0.0327719 ---- 90 0 0 F F -4.41D-01 0.00025274 0.00005963 0.00206019 0.00051227 0.0327718 ---- 91 0 0 F T 6.29D+00 0.00010222 0.00003288 0.00275306 0.00065023 0.0327716 ---- 92 0 0 F F 1.33D-01 0.00010222 0.00003288 0.00036681 0.00008663 0.0327713 ---+ 93 0 0 F T 4.54D+00 0.00012978 0.00004052 0.00321667 0.00073686 0.0327713 ---- 94 0 0 F F -2.80D-01 0.00012978 0.00004052 0.00089992 0.00020615 0.0327711 ---- 95 0 0 F T 3.93D+00 0.00011333 0.00003627 0.00229292 0.00053071 0.0327711 ---- 96 0 0 F F -6.22D-02 0.00011333 0.00003627 0.00014254 0.00003299 0.0327709 --++ 97 0 0 F T 5.58D+00 0.00009611 0.00002869 0.00192303 0.00049772 0.0327709 -+-- 98 0 0 F F -2.71D-01 0.00009611 0.00002869 0.00052115 0.00013488 0.0327707 -+-- 99 0 0 F T 4.13D+00 0.00007034 0.00002774 0.00127208 0.00036283 0.0327707 -+-- 100 0 0 F F 6.82D-01 0.00007034 0.00002774 0.00086740 0.00024741 0.0327705 -+-- 101 0 0 F T 3.22D+00 0.00013759 0.00004031 0.00227643 0.00061024 0.0327705 ---- 102 0 0 F F -1.36D-01 0.00013759 0.00004031 0.00030878 0.00008278 0.0327703 ---+ 103 0 0 F T 1.03D+01 0.00005459 0.00002010 0.00237087 0.00052747 0.0327703 -+-- 104 0 0 F F -3.17D-01 0.00005459 0.00002010 0.00075191 0.00016728 0.0327702 -+-- 105 0 0 F T 2.45D+00 0.00010519 0.00003356 0.00166376 0.00036018 0.0327702 ---- 106 0 0 F F 3.21D-01 0.00010519 0.00003356 0.00053340 0.00011547 0.0327700 ---+ 107 0 0 F T 7.38D+00 0.00008029 0.00002156 0.00212424 0.00047566 0.0327700 -+-- 108 0 0 F F -4.52D-01 0.00008029 0.00002156 0.00095939 0.00021483 0.0327700 -+-- 109 0 0 F T 4.53D+00 0.00006402 0.00001975 0.00106077 0.00026083 0.0327700 -+-- 110 0 0 F F -3.79D-01 0.00006402 0.00001975 0.00040173 0.00009878 0.0327699 -+-+ 111 0 0 F T 3.15D+00 0.00005679 0.00001806 0.00060906 0.00016205 0.0327699 -+-- 112 0 0 F F 2.01D-01 0.00005679 0.00001806 0.00012252 0.00003260 0.0327699 -+++ 113 0 0 F T 7.70D+00 0.00003191 0.00001190 0.00064931 0.00019465 0.0327699 ++-- 114 0 0 T F 3.62D-01 0.00003191 0.00001190 0.00023503 0.00007046 0.0327699 ++-+ 115 0 0 F T 3.83D+00 0.00002748 0.00000941 0.00021868 0.00007046 0.0327698 ++-+ 116 0 0 F F 5.88D-01 0.00002748 0.00000941 0.00012866 0.00004145 0.0327698 ++++ 117 0 0 F T 3.73D+00 0.00003480 0.00001155 0.00033161 0.00011191 0.0327698 ++-+ 118 0 0 F T 1.95D+00 0.00004758 0.00001439 0.00032664 0.00011191 0.0327698 -+-+ 119 0 0 F T 6.57D+00 0.00004353 0.00001498 0.00029965 0.00011191 0.0327698 ++-+ 120 0 0 T T 1.00D+00 0.00018424 0.00005395 0.00018424 0.00005395 0.0327699 ---+ 121 0 0 T F 5.00D-01 0.00018424 0.00005395 0.00009212 0.00002698 0.0327700 --++ 122 0 0 T F 5.00D-01 0.00018424 0.00005395 0.00004606 0.00001349 0.0327698 --++ 123 0 0 T F 5.00D-01 0.00018424 0.00005395 0.00002303 0.00000674 0.0327698 --++ 124 0 0 T F 5.00D-01 0.00018424 0.00005395 0.00001152 0.00000337 0.0327698 --++ 125 0 0 T F 5.00D-01 0.00018424 0.00005395 0.00000576 0.00000169 0.0327698 --++ 126 0 0 T F 5.00D-01 0.00018424 0.00005395 0.00000288 0.00000084 0.0327698 --++ 127 0 0 T F 5.00D-01 0.00018424 0.00005395 0.00000144 0.00000042 0.0327698 --++ 128 0 0 T F 5.00D-01 0.00018424 0.00005395 0.00000072 0.00000021 0.0327698 --++ 129 0 0 T T 1.00D+00 0.00004400 0.00001512 0.00003269 0.00000980 0.0327698 ++++ 130 0 0 F F 4.46D+00 0.00004400 0.00001512 0.00014578 0.00004369 0.0327698 ++++ 131 0 0 F T 3.46D+00 0.00005722 0.00001593 0.00017305 0.00005348 0.0327698 -+++ 132 0 0 T T 1.00D+00 0.00009887 0.00002854 0.00009887 0.00002854 0.0327698 -+++ 133 0 0 T F 5.00D-01 0.00009887 0.00002854 0.00004944 0.00001427 0.0327698 -+++ 134 0 0 T F 5.00D-01 0.00009887 0.00002854 0.00002472 0.00000714 0.0327698 -+++ 135 0 0 T F 5.00D-01 0.00009887 0.00002854 0.00001236 0.00000357 0.0327698 -+++ 136 0 0 T F 5.00D-01 0.00009887 0.00002854 0.00000618 0.00000178 0.0327698 -+++ 137 0 0 T F 5.00D-01 0.00009887 0.00002854 0.00000309 0.00000089 0.0327698 -+++ 138 0 0 F T -1.54D-04 0.00005967 0.00001675 0.00005967 0.00001675 0.0327698 -+++ 139 0 0 F T -4.24D-05 0.00001334 0.00000463 0.00001334 0.00000463 0.0327698 ==== Largest displacement in micro-iterations: 9.95D-02 Leave Link 103 at Fri Sep 25 14:46:35 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 -0.013966 0.870954 1.365067 2 1 20001034 0.116367 -0.207620 1.266974 3 1 20001034 -1.046694 1.048282 1.667609 4 6 20001001 0.203874 1.518215 -0.018027 5 1 20001034 -0.018722 2.584256 0.041412 6 1 20001034 -0.527214 1.075664 -0.695814 7 6 20001001 1.599380 1.327266 -0.653196 8 1 20001034 1.911601 0.288536 -0.536426 9 1 20001034 1.498319 1.526714 -1.720942 10 6 20001001 2.696987 2.260668 -0.103714 11 1 20001034 2.926752 1.972445 0.915634 12 1 20001034 2.336022 3.290003 -0.114185 13 6 20001001 3.996131 2.178087 -0.921222 14 1 20001034 3.769576 2.445230 -1.954325 15 1 20001034 4.356924 1.148474 -0.913566 16 6 20001001 5.126501 3.107400 -0.427878 17 1 20001034 5.941951 3.024705 -1.147621 18 1 20001034 4.785443 4.143702 -0.442706 19 6 20001001 5.698900 2.758281 0.962099 20 1 20001034 5.534227 1.696758 1.152531 21 1 20001034 6.775652 2.932936 0.953435 22 6 20001001 5.091955 3.600417 2.099829 23 1 20001034 5.474839 4.620020 2.039569 24 1 20001034 4.018521 3.657753 1.948744 25 6 20001001 5.409954 3.022014 3.498326 26 1 20001034 5.644562 1.960557 3.412185 27 1 20001034 6.294211 3.520997 3.896599 28 6 20001001 4.248284 3.166758 4.500754 29 1 20001034 4.539645 2.706025 5.445352 30 1 20001034 4.073361 4.227572 4.685396 31 6 20001003 2.960924 2.512052 4.011478 32 6 20001003 2.935437 1.135778 3.753166 33 6 20001003 1.900573 3.307724 3.568041 34 6 20001003 1.915266 0.579526 2.978154 35 1 20001033 3.754531 0.502100 4.083953 36 6 20001003 0.867923 2.747392 2.814181 37 1 20001033 1.910946 4.381856 3.736618 38 6 20001003 0.899665 1.392449 2.465184 39 1 20001033 1.965804 -0.473412 2.711536 40 1 20001033 0.091472 3.400318 2.424851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090839 0.000000 3 H 1.090645 1.757984 0.000000 4 C 1.542514 2.153460 2.150843 0.000000 5 H 2.165061 3.052019 2.461800 1.090654 0.000000 6 H 2.133673 2.431779 2.419996 1.090750 1.754399 7 C 2.623831 2.870932 3.530677 1.545102 2.163506 8 H 2.768156 2.592544 3.766496 2.167298 3.054566 9 H 3.498640 3.720934 4.264771 2.139061 2.554545 10 C 3.381995 3.825027 4.315393 2.602728 2.738768 11 H 3.172238 3.574127 4.148231 2.914123 3.132793 12 H 3.682720 4.366673 4.432028 2.773902 2.463150 13 C 4.797561 5.052956 5.780017 3.953784 4.148576 14 H 5.273698 5.546198 6.185978 4.162072 4.284098 15 H 4.936989 4.957425 5.989290 4.264566 4.703162 16 C 5.885639 6.242061 6.836620 5.189003 5.192999 17 H 6.813603 7.086298 7.789283 6.039124 6.094048 18 H 6.083851 6.607365 6.931729 5.297576 5.074075 19 C 6.030026 6.328838 6.994632 5.717842 5.793889 20 H 5.613338 5.743949 6.632824 5.460288 5.732145 21 H 7.107751 7.369360 8.077813 6.792161 6.864174 22 C 5.836118 6.320701 6.662074 5.719635 5.602561 23 H 6.681125 7.253704 7.444868 6.452749 6.190006 24 H 4.936383 5.534684 5.704803 4.795555 4.592347 25 C 6.212629 6.590260 6.995388 6.459831 6.450768 26 H 6.115297 6.313782 6.974861 6.446945 6.619962 27 H 7.295511 7.680056 8.060497 7.511833 7.456077 28 C 5.768017 6.238308 6.368001 6.284451 6.199386 29 H 6.383697 6.746373 6.944540 7.075190 7.070793 30 H 6.244815 6.856700 6.740169 6.666013 6.404078 31 C 4.306584 4.797960 4.867992 4.982564 4.964366 32 C 3.804225 3.991619 4.496062 4.672215 4.960067 33 C 3.802158 4.564640 4.171703 4.352127 4.079732 34 C 2.531584 2.604567 3.272685 3.575906 4.047679 35 H 4.661541 4.655675 5.402666 5.519592 5.908888 36 C 2.529561 3.419178 2.804881 3.158043 2.915648 37 H 4.653598 5.512072 4.913364 5.021144 4.539772 38 C 1.522148 2.146970 2.131405 2.581913 2.852807 39 H 2.745867 2.361741 3.532773 3.810707 4.518544 40 H 2.744438 3.789262 2.720461 3.085870 2.521682 6 7 8 9 10 6 H 0.000000 7 C 2.141850 0.000000 8 H 2.567643 1.090906 0.000000 9 H 2.314545 1.090906 1.762659 0.000000 10 C 3.485726 1.542048 2.166420 2.142643 0.000000 11 H 3.915464 2.153926 2.444291 3.031605 1.083944 12 H 3.666021 2.164604 3.060592 2.528359 1.090842 13 C 4.661201 2.557372 2.839672 2.702388 1.537177 14 H 4.682089 2.766321 3.180226 2.461046 2.146921 15 H 4.889531 2.775573 2.619414 2.994418 2.155974 16 C 6.013670 3.957301 4.277074 4.163446 2.593179 17 H 6.771483 4.688675 4.909572 4.724250 3.493320 18 H 6.140133 4.257653 4.809372 4.391775 2.832380 19 C 6.659157 4.632822 4.763282 5.134233 3.224137 20 H 6.367354 4.345135 4.237816 4.957249 3.153740 21 H 7.713711 5.652719 5.733370 6.081118 4.266734 22 C 6.764988 4.994441 5.294625 5.640280 3.519432 23 H 7.487951 5.754337 6.172047 6.286707 4.228080 24 H 5.858718 4.248942 4.686876 4.935519 2.812630 25 C 7.525228 5.884537 5.999133 6.691604 4.573241 26 H 7.466559 5.769911 5.685260 6.612756 4.597805 27 H 8.579146 6.895979 7.021950 7.650785 5.525483 28 C 7.360868 6.079772 6.254393 6.997253 4.942535 29 H 8.126811 6.909300 6.966530 7.873768 5.863947 30 H 7.749660 6.559948 6.888877 7.413949 5.357116 31 C 6.032322 5.001670 5.169964 5.997562 4.131303 32 C 5.637995 4.608442 4.490730 5.673095 4.024644 33 C 5.390427 4.672448 5.095318 5.595279 3.900306 34 C 4.439584 3.720968 3.526608 4.811707 3.596560 35 H 6.442708 5.269360 4.978946 6.311666 4.663423 36 C 4.130514 3.817655 4.285067 4.738649 3.478001 37 H 6.043342 5.357057 5.917277 6.173091 4.457067 38 C 3.482563 3.196583 3.354445 4.230847 3.253215 39 H 4.497200 3.833813 3.336579 4.885275 3.991924 40 H 3.940221 4.005709 4.665320 4.762059 3.805411 11 12 13 14 15 11 H 0.000000 12 H 1.773541 0.000000 13 C 2.135392 2.154908 0.000000 14 H 3.028290 2.480893 1.090868 0.000000 15 H 2.463797 3.051099 1.091024 1.763444 0.000000 16 C 2.816389 2.813987 1.544263 2.147034 2.159985 17 H 3.802065 3.760465 2.134065 2.388677 2.467253 18 H 3.164518 2.614649 2.171551 2.490338 3.062145 19 C 2.881753 3.570723 2.604409 3.510815 2.812561 20 H 2.632689 3.790979 2.626380 3.650583 2.440372 21 H 3.967116 4.580134 3.436550 4.210632 3.538396 22 C 2.956470 3.548716 3.514343 4.418066 3.953840 23 H 3.842607 4.032341 4.112894 4.856832 4.692800 24 H 2.258216 2.687326 3.229028 4.094647 3.821495 25 C 3.733388 4.750907 4.716303 5.723191 4.907527 26 H 3.690447 5.014893 4.641450 5.705252 4.585805 27 H 4.756464 5.639771 5.504179 6.462536 5.702599 28 C 4.003238 4.996959 5.517144 6.512896 5.779285 29 H 4.863940 6.008781 6.411505 7.444209 6.549443 30 H 4.539979 5.189736 5.969968 6.881491 6.396064 31 C 3.142705 4.244621 5.051209 6.020730 5.297568 32 C 2.958323 4.467258 4.905240 5.914888 4.878440 33 C 3.141858 3.707926 5.081429 5.893521 5.548047 34 C 2.686507 4.133556 4.700057 5.590051 4.629350 35 H 3.589621 5.235354 5.283851 6.343246 5.075024 36 C 2.905821 3.320402 4.905408 5.590129 5.350305 37 H 3.846436 4.025111 5.558783 6.292206 6.169423 38 C 2.616597 3.509555 4.655435 5.373713 4.840260 39 H 3.182908 4.720705 4.934532 5.791573 4.635659 40 H 3.515020 3.390705 5.285491 5.798088 5.865996 16 17 18 19 20 16 C 0.000000 17 H 1.090792 0.000000 18 H 1.091083 1.756864 0.000000 19 C 1.543231 2.140321 2.174229 0.000000 20 H 2.157278 2.687077 3.015459 1.090969 0.000000 21 H 2.158278 2.262281 2.715897 1.090860 1.763211 22 C 2.575571 3.405858 2.617937 1.540131 2.171842 23 H 2.915073 3.594635 2.619892 2.162687 3.055458 24 H 2.679337 3.699704 2.557997 2.146204 2.603233 25 C 3.937349 4.676307 4.144867 2.566221 2.697128 26 H 4.041005 4.691767 4.512692 2.577254 2.277674 27 H 4.498413 5.080802 4.636131 3.089890 3.381617 28 C 5.006617 5.898545 5.067618 3.846196 3.876229 29 H 5.916109 6.747986 6.066017 4.631000 4.520633 30 H 5.339425 6.242003 5.177984 4.320200 4.584788 31 C 4.975143 5.980438 5.082411 4.105588 3.931942 32 C 5.115583 6.051849 5.484110 4.249623 3.719100 33 C 5.139466 6.216936 5.010730 4.638977 4.651165 34 C 5.320079 6.262197 5.713453 4.809089 4.204520 35 H 5.387625 6.206263 5.900396 4.314729 3.631495 36 C 5.364330 6.443488 5.282419 5.173844 5.063527 37 H 5.413599 6.476623 5.078011 4.968153 5.197636 38 C 5.401575 6.414146 5.578932 5.211278 4.826472 39 H 5.715605 6.552835 6.262375 5.238356 4.458001 40 H 5.794427 6.865256 5.550573 5.830532 5.843329 21 22 23 24 25 21 H 0.000000 22 C 2.143499 0.000000 23 H 2.391245 1.090789 0.000000 24 H 3.019565 1.085530 1.747875 0.000000 25 C 2.889556 1.546436 2.164672 2.177488 0.000000 26 H 2.875820 2.171818 2.997603 2.768780 1.090483 27 H 3.039707 2.163356 2.308200 2.998601 1.090649 28 C 4.361851 2.581527 3.110280 2.608950 1.541198 29 H 5.022802 3.506780 4.017129 3.661096 2.155968 30 H 4.786021 2.848861 3.019695 2.795883 2.156151 31 C 4.907232 3.062717 3.827757 2.585732 2.553652 32 C 5.080897 3.668588 4.639495 3.284717 3.121868 33 C 5.544639 3.525086 4.102892 2.688930 3.521682 34 C 5.767268 4.470860 5.465994 3.867667 4.295250 35 H 4.983600 3.914718 4.908791 3.819287 3.071376 36 C 6.196617 4.368112 5.032935 3.391756 4.601469 37 H 5.788855 3.661768 3.954495 2.857042 3.761517 38 C 6.259849 4.752253 5.615210 3.889161 4.905668 39 H 6.150509 5.171372 6.221568 4.675684 4.969830 40 H 6.860159 5.015028 5.533241 3.964172 5.438907 26 27 28 29 30 26 H 0.000000 27 H 1.758316 0.000000 28 C 2.142311 2.162477 0.000000 29 H 2.431118 2.478168 1.090611 0.000000 30 H 3.037943 2.460412 1.090879 1.763537 0.000000 31 C 2.804499 3.484533 1.524902 2.141491 2.152833 32 C 2.852347 4.122038 2.531271 2.811165 3.423903 33 C 3.982035 4.411065 2.530133 3.294092 2.610672 34 C 4.000409 5.354526 3.801980 4.182873 4.569495 35 H 2.480037 3.949533 2.741882 2.706861 3.787153 36 C 4.877806 5.587012 3.800952 4.517335 3.995899 37 H 4.461819 4.469864 2.742902 3.555030 2.366436 38 C 4.871715 5.973340 4.301740 4.884295 4.799959 39 H 4.466360 6.007893 4.654229 4.920084 5.516989 40 H 5.821043 6.376094 4.652205 5.421412 4.652940 31 32 33 34 35 31 C 0.000000 32 C 1.400537 0.000000 33 C 1.397882 2.412999 0.000000 34 C 2.428130 1.396714 2.791281 0.000000 35 H 2.162169 1.087144 3.402184 2.147483 0.000000 36 C 2.422717 2.784530 1.395938 2.413184 3.871197 37 H 2.161982 3.403950 1.087329 3.877241 4.309519 38 C 2.809506 2.422633 2.426188 1.398367 3.400500 39 H 3.404865 2.148180 3.877480 1.087345 2.456562 40 H 3.397080 3.870491 2.142032 3.404296 4.956842 36 37 38 39 40 36 C 0.000000 37 H 2.147152 0.000000 38 C 1.399527 3.402321 0.000000 39 H 3.404329 4.962603 2.163049 0.000000 40 H 1.086631 2.448394 2.164795 4.312898 0.000000 Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 3.149308 -0.779451 0.242762 2 1 20001034 3.447954 -0.698267 1.288778 3 1 20001034 3.869569 -1.431994 -0.252129 4 6 20001001 3.239253 0.618948 -0.402015 5 1 20001034 3.038743 0.538879 -1.471084 6 1 20001034 4.271630 0.954002 -0.293978 7 6 20001001 2.331429 1.713328 0.202575 8 1 20001034 2.380861 1.664484 1.291266 9 1 20001034 2.737980 2.677332 -0.106437 10 6 20001001 0.858236 1.659039 -0.249824 11 1 20001034 0.389029 0.782697 0.182385 12 1 20001034 0.815487 1.590757 -1.337687 13 6 20001001 0.062302 2.892821 0.205352 14 1 20001034 0.541082 3.781976 -0.207160 15 1 20001034 0.106321 2.963636 1.293185 16 6 20001001 -1.417335 2.902494 -0.236609 17 1 20001034 -1.830973 3.866940 0.061004 18 1 20001034 -1.478120 2.845980 -1.324530 19 6 20001001 -2.296248 1.805560 0.400423 20 1 20001034 -1.853724 1.511036 1.353125 21 1 20001034 -3.284070 2.220625 0.605126 22 6 20001001 -2.479305 0.571129 -0.502170 23 1 20001034 -3.143124 0.823219 -1.330189 24 1 20001034 -1.516968 0.317963 -0.935979 25 6 20001001 -3.061723 -0.639977 0.262995 26 1 20001034 -2.863465 -0.530452 1.329696 27 1 20001034 -4.144314 -0.656113 0.131652 28 6 20001001 -2.473507 -1.991212 -0.188070 29 1 20001034 -2.908651 -2.784725 0.420550 30 1 20001034 -2.758957 -2.170114 -1.225629 31 6 20001003 -0.955343 -2.047879 -0.056558 32 6 20001003 -0.360115 -1.891589 1.201528 33 6 20001003 -0.154952 -1.985310 -1.200906 34 6 20001003 0.996971 -1.579202 1.308954 35 1 20001033 -0.967488 -1.930037 2.102362 36 6 20001003 1.206635 -1.697374 -1.092199 37 1 20001033 -0.599261 -2.080164 -2.188771 38 6 20001003 1.778012 -1.434670 0.158078 39 1 20001033 1.416973 -1.369757 2.289795 40 1 20001033 1.791780 -1.587830 -2.001249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6143017 0.4978411 0.3159436 Leave Link 202 at Fri Sep 25 14:46:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri Sep 25 14:46:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 40 primitive gaussians, 40 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 242.5987990919 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:46:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 1515.920693545 Non-bonded pair -1515.908910820 Harmonic stretch I 0.001603140 Harmonic bend I 0.005637010 Amber torsion 0.013349574 Improper torsion 0.000397314 Energy per function class: Coulomb 0.003160694 Vanderwaals 0.008622031 Stretching 0.001603140 Bending 0.005637010 Torsion 0.013349574 Out-of-plane 0.000397314 Energy= 0.032769762129 NIter= 0. Dipole moment= -0.051863 0.213264 -0.047819 Leave Link 402 at Fri Sep 25 14:46:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.18630608D-02 2.13263717D-01-4.78190729D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.012782832 RMS 0.002776362 Leave Link 716 at Fri Sep 25 14:46:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri Sep 25 14:46:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.9293689715 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 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:46:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 744 NPtTot= 93780 NUsed= 99409 NTot= 99441 NSgBfM= 102 102 102 102 102 NAtAll= 12 12. Leave Link 302 at Fri Sep 25 14:46:36 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Sep 25 14:46:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.290322089528 Leave Link 401 at Fri Sep 25 14:46:37 2009, MaxMem= 157286400 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 99036 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=14874583. IEnd= 149836 IEndB= 149836 NGot= 157286400 MDV= 143364052 LenX= 143364052 LenY= 143353207 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -232.241440660955 DIIS: error= 3.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.241440660955 IErMin= 1 ErrMin= 3.09D-03 ErrMax= 3.09D-03 EMaxC= 1.00D-01 BMatC= 5.90D-04 BMatP= 5.90D-04 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.268 Goal= None Shift= 0.000 GapD= 0.268 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.24D-04 MaxDP=6.67D-03 OVMax= 1.41D-02 Cycle 2 Pass 0 IDiag 1: E= -232.242812197873 Delta-E= -0.001371536919 Rises=F Damp=F DIIS: error= 3.00D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -232.242812197873 IErMin= 2 ErrMin= 3.00D-04 ErrMax= 3.00D-04 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 5.90D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: -0.479D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.478D-01 0.105D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=8.50D-05 MaxDP=1.17D-03 DE=-1.37D-03 OVMax= 2.23D-03 Cycle 3 Pass 0 IDiag 1: E= -232.242826366540 Delta-E= -0.000014168667 Rises=F Damp=F DIIS: error= 3.56D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.242826366540 IErMin= 2 ErrMin= 3.00D-04 ErrMax= 3.56D-04 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 1.65D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.56D-03 Coeff-Com: -0.477D-01 0.544D+00 0.504D+00 Coeff-En: 0.000D+00 0.203D+00 0.797D+00 Coeff: -0.476D-01 0.543D+00 0.505D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=4.39D-05 MaxDP=7.72D-04 DE=-1.42D-05 OVMax= 1.35D-03 Cycle 4 Pass 0 IDiag 1: E= -232.242841852197 Delta-E= -0.000015485657 Rises=F Damp=F DIIS: error= 8.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.242841852197 IErMin= 4 ErrMin= 8.17D-05 ErrMax= 8.17D-05 EMaxC= 1.00D-01 BMatC= 7.43D-07 BMatP= 1.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.152D+00 0.225D+00 0.638D+00 Coeff: -0.159D-01 0.152D+00 0.225D+00 0.638D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=2.51D-04 DE=-1.55D-05 OVMax= 5.00D-04 Cycle 5 Pass 0 IDiag 1: E= -232.242842502490 Delta-E= -0.000000650293 Rises=F Damp=F DIIS: error= 4.48D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.242842502490 IErMin= 5 ErrMin= 4.48D-05 ErrMax= 4.48D-05 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 7.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-02 0.220D-01 0.687D-01 0.359D+00 0.553D+00 Coeff: -0.338D-02 0.220D-01 0.687D-01 0.359D+00 0.553D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=5.19D-06 MaxDP=8.03D-05 DE=-6.50D-07 OVMax= 2.18D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -232.242807486527 Delta-E= 0.000035015963 Rises=F Damp=F DIIS: error= 2.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.242807486527 IErMin= 1 ErrMin= 2.16D-05 ErrMax= 2.16D-05 EMaxC= 1.00D-01 BMatC= 4.07D-08 BMatP= 4.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=5.19D-06 MaxDP=8.03D-05 DE= 3.50D-05 OVMax= 1.73D-04 Cycle 7 Pass 1 IDiag 1: E= -232.242807473329 Delta-E= 0.000000013198 Rises=F Damp=F DIIS: error= 2.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -232.242807486527 IErMin= 1 ErrMin= 2.16D-05 ErrMax= 2.90D-05 EMaxC= 1.00D-01 BMatC= 5.92D-08 BMatP= 4.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.557D+00 0.443D+00 Coeff: 0.557D+00 0.443D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=3.13D-06 MaxDP=5.57D-05 DE= 1.32D-08 OVMax= 1.44D-04 Cycle 8 Pass 1 IDiag 1: E= -232.242807535393 Delta-E= -0.000000062064 Rises=F Damp=F DIIS: error= 9.28D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.242807535393 IErMin= 3 ErrMin= 9.28D-06 ErrMax= 9.28D-06 EMaxC= 1.00D-01 BMatC= 5.06D-09 BMatP= 4.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-02 0.221D+00 0.775D+00 Coeff: 0.394D-02 0.221D+00 0.775D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=8.89D-07 MaxDP=1.51D-05 DE=-6.21D-08 OVMax= 3.87D-05 Cycle 9 Pass 1 IDiag 1: E= -232.242807540877 Delta-E= -0.000000005484 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.242807540877 IErMin= 4 ErrMin= 2.13D-06 ErrMax= 2.13D-06 EMaxC= 1.00D-01 BMatC= 5.15D-10 BMatP= 5.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.111D+00 0.441D+00 0.464D+00 Coeff: -0.154D-01 0.111D+00 0.441D+00 0.464D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.27D-07 MaxDP=4.81D-06 DE=-5.48D-09 OVMax= 8.75D-06 Cycle 10 Pass 1 IDiag 1: E= -232.242807541392 Delta-E= -0.000000000516 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.242807541392 IErMin= 5 ErrMin= 3.31D-07 ErrMax= 3.31D-07 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 5.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.709D-02 0.311D-01 0.132D+00 0.192D+00 0.652D+00 Coeff: -0.709D-02 0.311D-01 0.132D+00 0.192D+00 0.652D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=3.81D-08 MaxDP=6.55D-07 DE=-5.16D-10 OVMax= 1.15D-06 Cycle 11 Pass 1 IDiag 1: E= -232.242807541403 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 6.14D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -232.242807541403 IErMin= 6 ErrMin= 6.14D-08 ErrMax= 6.14D-08 EMaxC= 1.00D-01 BMatC= 3.82D-13 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-02 0.695D-02 0.296D-01 0.492D-01 0.232D+00 0.684D+00 Coeff: -0.186D-02 0.695D-02 0.296D-01 0.492D-01 0.232D+00 0.684D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.59D-07 DE=-1.04D-11 OVMax= 4.92D-07 Cycle 12 Pass 1 IDiag 1: E= -232.242807541403 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.48D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -232.242807541403 IErMin= 6 ErrMin= 6.14D-08 ErrMax= 6.48D-08 EMaxC= 1.00D-01 BMatC= 2.37D-13 BMatP= 3.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-03-0.458D-04-0.388D-03 0.349D-02 0.590D-01 0.466D+00 Coeff-Com: 0.473D+00 Coeff: -0.157D-03-0.458D-04-0.388D-03 0.349D-02 0.590D-01 0.466D+00 Coeff: 0.473D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=5.58D-09 MaxDP=8.13D-08 DE= 1.14D-13 OVMax= 2.55D-07 SCF Done: E(RB3LYP) = -232.242807541 A.U. after 12 cycles Convg = 0.5580D-08 -V/T = 2.0103 KE= 2.298652163082D+02 PE=-9.431383424737D+02 EE= 2.781009496526D+02 Leave Link 502 at Fri Sep 25 14:47:02 2009, MaxMem= 157286400 cpu: 24.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Sep 25 14:47:02 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Sep 25 14:47:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri Sep 25 14:47:09 2009, MaxMem= 157286400 cpu: 7.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.76653740D-02 1.48193605D-01-9.48650351D-03 ***** Axes restored to original set ***** Cartesian Forces: Max 0.013293872 RMS 0.002370291 Leave Link 716 at Fri Sep 25 14:47:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri Sep 25 14:47:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 35.9971855221 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:47:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 392.948484589 Non-bonded pair -392.939258001 Harmonic stretch I 0.000756996 Harmonic bend I 0.000133382 Amber torsion 0.005856292 Improper torsion 0.000397314 Energy per function class: Coulomb 0.003750021 Vanderwaals 0.005476566 Stretching 0.000756996 Bending 0.000133382 Torsion 0.005856292 Out-of-plane 0.000397314 Energy= 0.016370570702 NIter= 0. Dipole moment= -0.041280 0.166137 -0.044646 Leave Link 402 at Fri Sep 25 14:47:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-4.12796431D-02 1.66136528D-01-4.46461301D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.018996812 RMS 0.004325237 Leave Link 716 at Fri Sep 25 14:47:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.016370570702 ONIOM: gridpoint 2 method: high system: model energy: -232.242807541403 ONIOM: gridpoint 3 method: low system: real energy: 0.032769762129 ONIOM: extrapolated energy = -232.226408349975 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.00836399D-01 3.56597585D-02-1.68326606D-01 ONIOM: Dipole moment (Debye): X= 0.2563 Y= 0.0906 Z= -0.4278 Tot= 0.5069 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri Sep 25 14:47:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Rotating derivatives to standard orientation. Dipole =-3.82487917D-02 1.95320794D-01-1.26594462D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165243 0.000157994 0.000632747 2 1 0.000005763 -0.000000756 0.000005401 3 1 0.000000160 0.000000101 -0.000000428 4 6 0.000001304 0.000001276 0.000003183 5 1 -0.000006089 -0.000001400 -0.000003872 6 1 0.000002435 -0.000006260 0.000003974 7 6 0.000002274 0.000000793 -0.000004592 8 1 -0.000002185 0.000001886 -0.000003589 9 1 -0.000011221 -0.000006380 -0.000008916 10 6 -0.000002501 0.000002264 -0.000004213 11 1 0.000004039 -0.000007425 -0.000008179 12 1 -0.000003158 -0.000005753 0.000001238 13 6 -0.000001499 -0.000010351 0.000003415 14 1 0.000013340 -0.000009534 0.000003289 15 1 0.000000430 -0.000004646 0.000001723 16 6 -0.000002867 -0.000004025 0.000000506 17 1 0.000002429 0.000002204 -0.000000395 18 1 0.000003924 -0.000000249 0.000001455 19 6 0.000004902 -0.000001298 0.000003046 20 1 0.000005839 -0.000004961 0.000004966 21 1 0.000010219 -0.000005299 0.000001912 22 6 0.000005620 0.000000514 0.000000884 23 1 0.000010266 -0.000005533 0.000006632 24 1 0.000006227 0.000001667 -0.000003887 25 6 0.000002060 -0.000003390 0.000001226 26 1 -0.000004046 -0.000002374 0.000000915 27 1 0.000001085 -0.000004656 0.000004695 28 6 0.000089044 -0.000298779 0.000394026 29 1 -0.000001816 -0.000002199 0.000000642 30 1 0.000000495 0.000001458 -0.000001289 31 6 0.000592145 -0.001373819 -0.002565156 32 6 0.000258728 0.000563567 -0.000260208 33 6 -0.000988901 -0.000506284 0.000609247 34 6 0.000459634 0.000025444 0.000620245 35 1 -0.000224508 -0.000078104 0.000470932 36 6 0.000733113 0.000649618 -0.001359099 37 1 -0.000733161 -0.000285138 0.000929216 38 6 0.001414932 0.001866736 -0.000311508 39 1 -0.000441065 -0.000016185 0.000877005 40 1 -0.001042147 -0.000630724 -0.000047191 ------------------------------------------------------------------- Cartesian Forces: Max 0.002565156 RMS 0.000454425 Leave Link 716 at Fri Sep 25 14:47:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001425674 RMS 0.000632177 Search for a local minimum. Step number 5 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .63218D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.81D-04 DEPred=-3.48D-04 R= 8.10D-01 SS= 1.41D+00 RLast= 7.72D-02 DXNew= 1.4270D+00 2.3151D-01 Trust test= 8.10D-01 RLast= 7.72D-02 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Generate structures for explicit line search Point E(MM,Real) E(MM,Model) E(QM,Model) E(Total) 1 -1.000 0.03347645 0.01772916 -232.24187432 -232.22612703 2 -0.900 0.03337256 0.01757161 -232.24199254 -232.22619158 3 -0.800 0.03327616 0.01741887 -232.24210526 -232.22624797 4 -0.700 0.03318719 0.01727095 -232.24221247 -232.22629623 5 -0.600 0.03310561 0.01712786 -232.24231416 -232.22633641 6 -0.500 0.03303138 0.01698958 -232.24241031 -232.22636851 7 -0.400 0.03296448 0.01685613 -232.24250091 -232.22639257 8 -0.300 0.03290488 0.01672751 -232.24258595 -232.22640858 9 -0.200 0.03285256 0.01660370 -232.24266541 -232.22641656 10 -0.100 0.03280752 0.01648472 -232.24273928 -232.22641648 11 0.000 0.03276976 0.01637057 -232.24280754 -232.22640835 12 0.100 0.03273929 0.01626124 -232.24287018 -232.22639214 13 0.200 0.03271612 0.01615674 -232.24292719 -232.22636781 14 0.300 0.03270028 0.01605707 -232.24297855 -232.22633535 15 0.400 0.03269179 0.01596223 -232.24302425 -232.22629469 16 0.500 0.03269070 0.01587221 -232.24306428 -232.22624579 17 0.600 0.03269704 0.01578703 -232.24309861 -232.22618860 18 0.700 0.03271088 0.01570667 -232.24312725 -232.22612304 19 0.800 0.03273226 0.01563115 -232.24315016 -232.22604905 20 0.900 0.03276127 0.01556045 -232.24316735 -232.22596653 21 1.000 0.03279796 0.01549459 -232.24317879 -232.22587542 22 1.100 0.03284243 0.01543356 -232.24318448 -232.22577560 23 1.200 0.03289477 0.01537736 -232.24318439 -232.22566698 24 1.300 0.03295506 0.01532600 -232.24317851 -232.22554945 25 1.400 0.03302342 0.01527947 -232.24316684 -232.22542289 26 1.500 0.03309995 0.01523777 -232.24314935 -232.22528717 27 1.600 0.03318477 0.01520091 -232.24312604 -232.22514217 28 1.700 0.03327801 0.01516888 -232.24309688 -232.22498775 29 1.800 0.03337980 0.01514169 -232.24306188 -232.22482376 30 1.900 0.03349028 0.01511933 -232.24302100 -232.22465005 31 2.000 0.03360959 0.01510181 -232.24297424 -232.22446646 Eigenvalues --- 0.01883 0.01968 0.02056 0.02238 0.02299 Eigenvalues --- 0.02433 0.02580 0.03044 0.08831 0.15753 Eigenvalues --- 0.15919 0.15979 0.21364 0.22592 0.23725 Eigenvalues --- 0.24988 0.26440 0.27545 0.30195 0.31434 Eigenvalues --- 0.36438 0.37045 0.37237 0.39646 0.40766 Eigenvalues --- 0.41533 0.44335 0.46256 0.48655 2.11199 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.80972648D-05 EMin= 1.88302849D-02 QM/MM linear search produced a step of -0.15090. Iteration 1 RMS(Cart)= 0.00636125 RMS(Int)= 0.00002194 Iteration 2 RMS(Cart)= 0.00002789 RMS(Int)= 0.00001023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87644 -0.00041 -0.00101 0.00088 -0.00013 2.87631 R2 2.88165 0.00007 -0.00058 0.00145 0.00086 2.88251 R3 2.64663 -0.00141 -0.00220 0.00116 -0.00105 2.64558 R4 2.64161 0.00091 0.00105 0.00007 0.00112 2.64274 R5 2.63941 -0.00121 -0.00198 0.00124 -0.00074 2.63867 R6 2.05441 0.00002 0.00053 -0.00088 -0.00035 2.05406 R7 2.63794 -0.00097 -0.00156 0.00111 -0.00045 2.63750 R8 2.05475 -0.00015 0.00000 -0.00029 -0.00029 2.05446 R9 4.04785 0.00046 0.00023 0.00203 0.00227 4.05012 R10 2.64253 0.00026 -0.00013 0.00054 0.00041 2.64294 R11 2.05478 -0.00021 0.00010 -0.00062 -0.00052 2.05426 R12 2.64472 -0.00143 -0.00143 0.00018 -0.00125 2.64347 R13 2.05343 0.00000 0.00006 -0.00017 -0.00012 2.05332 A1 2.09030 -0.00066 -0.00120 0.00017 -0.00103 2.08926 A2 2.09183 0.00026 -0.00021 0.00260 0.00238 2.09422 A3 2.07948 0.00062 0.00096 -0.00013 0.00079 2.08026 A4 2.10249 -0.00060 -0.00081 -0.00086 -0.00169 2.10079 A5 2.09781 0.00031 0.00035 0.00022 0.00059 2.09840 A6 2.07946 0.00034 0.00048 0.00024 0.00073 2.08020 A7 2.09898 -0.00011 -0.00015 -0.00019 -0.00036 2.09862 A8 2.10119 0.00021 0.00022 0.00088 0.00111 2.10230 A9 2.07981 -0.00009 -0.00014 -0.00089 -0.00102 2.07879 A10 2.09729 -0.00009 -0.00014 -0.00001 -0.00017 2.09712 A11 2.08032 -0.00005 -0.00040 0.00067 0.00028 2.08061 A12 2.10221 0.00016 0.00036 -0.00014 0.00023 2.10243 A13 2.10192 -0.00083 -0.00141 -0.00026 -0.00169 2.10023 A14 2.07247 0.00113 0.00135 0.00101 0.00236 2.07482 A15 2.10434 -0.00023 0.00009 -0.00125 -0.00115 2.10319 A16 2.09657 -0.00018 -0.00121 0.00156 0.00036 2.09693 A17 2.09244 -0.00060 -0.00045 -0.00073 -0.00118 2.09126 A18 2.08038 0.00095 0.00138 -0.00017 0.00120 2.08158 D1 -2.83777 -0.00077 0.00278 0.00364 0.00644 -2.83133 D2 0.21423 -0.00018 0.00324 -0.00153 0.00172 0.21595 D3 0.08188 0.00042 0.00053 0.01732 0.01785 0.09973 D4 3.13388 0.00101 0.00099 0.01215 0.01314 -3.13617 D5 2.85838 0.00011 -0.00438 0.00049 -0.00387 2.85451 D6 -0.19651 -0.00006 -0.00349 0.00330 -0.00018 -0.19670 D7 -0.06107 -0.00096 -0.00199 -0.01289 -0.01487 -0.07594 D8 -3.11596 -0.00113 -0.00110 -0.01008 -0.01118 -3.12715 D9 -0.01286 0.00036 0.00153 -0.00836 -0.00682 -0.01968 D10 3.04112 0.00067 -0.00072 -0.00158 -0.00230 3.03882 D11 -3.06579 -0.00022 0.00108 -0.00324 -0.00215 -3.06794 D12 -0.01181 0.00009 -0.00117 0.00354 0.00237 -0.00944 D13 -0.02872 0.00068 0.00133 -0.00052 0.00082 -0.02790 D14 -3.06961 -0.00012 0.00093 0.00524 0.00618 -3.06343 D15 3.02723 0.00086 0.00048 -0.00320 -0.00272 3.02452 D16 -0.01366 0.00006 0.00008 0.00256 0.00264 -0.01101 D17 2.88697 0.00032 -0.00408 -0.00100 -0.00508 2.88189 D18 -0.07678 -0.00069 -0.00226 -0.00513 -0.00739 -0.08416 D19 -0.16591 0.00002 -0.00176 -0.00790 -0.00966 -0.17556 D20 -3.12965 -0.00099 0.00007 -0.01203 -0.01196 3.14157 D21 -2.86650 -0.00092 0.00266 0.00521 0.00788 -2.85862 D22 0.09767 0.00013 0.00076 0.00957 0.01033 0.10800 D23 0.17254 -0.00003 0.00314 -0.00052 0.00263 0.17517 D24 3.13671 0.00102 0.00124 0.00384 0.00509 -3.14139 Item Value Threshold Converged? Maximum Force 0.001426 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.021903 0.001800 NO RMS Displacement 0.006363 0.001200 NO Maximum MM Force 0.000013 0.000450 YES RMS MM Force 0.000005 0.000300 YES Predicted change in Energy=-3.369639D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NRF= 0 NRA= 0 NVA= 28 HaveQM=F NVQ= 0 Convergence limit is 0.300E-04 MaxStp= 5000 StMxLn= 1.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00004500 0.00003000 0.00018000 0.00012000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00392282 0.00083589 0.00392282 0.00083589 0.0329112 ---- 2 0 0 F F 1.15D+00 0.00392282 0.00083589 0.00451459 0.00096198 0.0328662 ---- 3 0 0 F T 3.76D+00 0.00122858 0.00042584 0.00630290 0.00179787 0.0328481 ---- 4 0 0 F F -2.57D-01 0.00122858 0.00042584 0.00161883 0.00046176 0.0328294 ---- 5 0 0 F T 3.59D+00 0.00091151 0.00029396 0.00396053 0.00133610 0.0328269 ---- 6 0 0 F F -1.39D-01 0.00091151 0.00029396 0.00055115 0.00018593 0.0328159 ---- 7 0 0 F T 2.57D+00 0.00082720 0.00028338 0.00377703 0.00115017 0.0328156 ---- 8 0 0 F F 5.93D-01 0.00082720 0.00028338 0.00224009 0.00068215 0.0328037 ---- 9 0 0 F T 5.84D+00 0.00074855 0.00020613 0.00543377 0.00183232 0.0328018 ---- 10 0 0 T F 3.59D-01 0.00074855 0.00020613 0.00194996 0.00065755 0.0328100 ---- 11 0 0 F T 4.03D+00 0.00037087 0.00012140 0.00196831 0.00065755 0.0327981 ---- 12 0 0 F F -2.98D-01 0.00037087 0.00012140 0.00058624 0.00019584 0.0327966 ---- 13 0 0 F T 3.28D+00 0.00029071 0.00009641 0.00141213 0.00046170 0.0327963 ---- 14 0 0 F F 4.22D-01 0.00029071 0.00009641 0.00059567 0.00019476 0.0327947 ---- 15 0 0 F T 3.82D+00 0.00026610 0.00009676 0.00179721 0.00065646 0.0327945 ---- 16 0 0 F F -2.91D-01 0.00026610 0.00009676 0.00052383 0.00019134 0.0327936 ---- 17 0 0 F T 3.85D+00 0.00021275 0.00007252 0.00096960 0.00046512 0.0327934 ---- 18 0 0 F F 1.44D+00 0.00021275 0.00007252 0.00139734 0.00067030 0.0327921 ---- 19 0 0 F T 4.78D+00 0.00038207 0.00009712 0.00234589 0.00113542 0.0327914 ---- 20 0 0 F F -4.36D-01 0.00038207 0.00009712 0.00102321 0.00049524 0.0327909 ---- 21 0 0 F T 5.20D+00 0.00021395 0.00006453 0.00154015 0.00064018 0.0327903 ---- 22 0 0 F F -2.02D-01 0.00021395 0.00006453 0.00031045 0.00012904 0.0327896 ---- 23 0 0 F T 2.73D+00 0.00026140 0.00007607 0.00124928 0.00051114 0.0327896 ---- 24 0 0 F F 7.79D-01 0.00026140 0.00007607 0.00097279 0.00039802 0.0327886 ---- 25 0 0 F T 5.01D+00 0.00025140 0.00007177 0.00221987 0.00090916 0.0327884 ---- 26 0 0 T F 4.96D-01 0.00025140 0.00007177 0.00110121 0.00045101 0.0327884 ---- 27 0 0 F T 3.49D+00 0.00014917 0.00005735 0.00102274 0.00045101 0.0327878 ---- 28 0 0 F F 7.10D-01 0.00014917 0.00005735 0.00072595 0.00032013 0.0327872 ---- 29 0 0 F T 5.40D+00 0.00024022 0.00005763 0.00173992 0.00077113 0.0327870 ---- 30 0 0 T F 4.07D-01 0.00024022 0.00005763 0.00070797 0.00031377 0.0327874 ---- 31 0 0 F T 4.29D+00 0.00013548 0.00003813 0.00062904 0.00031377 0.0327867 ---- 32 0 0 F F 2.10D-01 0.00013548 0.00003813 0.00013187 0.00006578 0.0327864 --++ 33 0 0 F T 6.47D+00 0.00009210 0.00003137 0.00085802 0.00037955 0.0327864 ---- 34 0 0 F F -2.35D-01 0.00009210 0.00003137 0.00020133 0.00008906 0.0327862 ---+ 35 0 0 F T 2.85D+00 0.00015718 0.00003966 0.00070547 0.00029049 0.0327862 ---- 36 0 0 F T 7.60D+00 0.00006511 0.00002372 0.00065251 0.00029049 0.0327860 -+-- 37 0 0 F F -3.36D-01 0.00006511 0.00002372 0.00021952 0.00009773 0.0327859 -+-+ 38 0 0 F T 3.53D+00 0.00006078 0.00002567 0.00043313 0.00019276 0.0327859 -+-- 39 0 0 F T 3.38D+00 0.00009131 0.00002608 0.00046836 0.00019276 0.0327858 -+-- 40 0 0 F F 3.57D-01 0.00009131 0.00002608 0.00016698 0.00006873 0.0327856 -+++ 41 0 0 F T 5.10D+00 0.00006216 0.00002179 0.00071019 0.00026149 0.0327856 -+-- 42 0 0 F F -4.92D-01 0.00006216 0.00002179 0.00034931 0.00012862 0.0327856 -+-- 43 0 0 F T 2.84D+00 0.00008414 0.00002012 0.00038803 0.00013287 0.0327856 -+-- 44 0 0 F F 7.02D-01 0.00008414 0.00002012 0.00027238 0.00009327 0.0327855 -+-+ 45 0 0 F T 3.81D+00 0.00007073 0.00002184 0.00063139 0.00022615 0.0327855 -+-- 46 0 0 F T 5.38D+00 0.00005099 0.00001798 0.00062269 0.00022615 0.0327854 -+-- 47 0 0 F F -3.06D-01 0.00005099 0.00001798 0.00019059 0.00006922 0.0327854 -+-+ 48 0 0 F T 2.36D+00 0.00006259 0.00002151 0.00042829 0.00015693 0.0327853 -+-- 49 0 0 F F 1.27D+00 0.00006259 0.00002151 0.00054584 0.00020000 0.0327853 -+-- 50 0 0 F T 4.59D+00 0.00007642 0.00002360 0.00095285 0.00035693 0.0327852 -+-- 51 0 0 F T 4.02D+00 0.00006851 0.00002376 0.00101166 0.00035693 0.0327851 -+-- 52 0 0 F F -2.74D-01 0.00006851 0.00002376 0.00027760 0.00009794 0.0327851 -+-+ 53 0 0 F T 6.05D+00 0.00005837 0.00001862 0.00077852 0.00025899 0.0327851 -+-- 54 0 0 T F 4.95D-01 0.00005837 0.00001862 0.00038564 0.00012829 0.0327851 -+-- 55 0 0 F T 2.96D+00 0.00004963 0.00001758 0.00041597 0.00012829 0.0327850 -+-- 56 0 0 F F 3.96D-01 0.00004963 0.00001758 0.00016460 0.00005076 0.0327850 -+++ 57 0 0 F T 4.35D+00 0.00006602 0.00001641 0.00055372 0.00017905 0.0327850 -+-- 58 0 0 F F -2.41D-01 0.00006602 0.00001641 0.00013349 0.00004317 0.0327850 -+++ 59 0 0 F T 3.78D+00 0.00004348 0.00001466 0.00041830 0.00013588 0.0327850 ++-- 60 0 0 F T 4.19D+00 0.00004571 0.00001292 0.00044170 0.00013588 0.0327849 -+-- 61 0 0 F T 3.69D+00 0.00004069 0.00001443 0.00042458 0.00013588 0.0327849 ++-- 62 0 0 F F 2.55D-01 0.00004069 0.00001443 0.00010838 0.00003469 0.0327848 ++++ 63 0 0 F T 3.53D+00 0.00004474 0.00001463 0.00053178 0.00017057 0.0327848 ++-- 64 0 0 F T 3.22D+00 0.00004521 0.00001517 0.00050145 0.00017057 0.0327848 -+-- 65 0 0 F F 3.80D-01 0.00004521 0.00001517 0.00019036 0.00006475 0.0327848 -+-+ 66 0 0 F T 4.18D+00 0.00005315 0.00001641 0.00067978 0.00023532 0.0327848 -+-- 67 0 0 F F -2.01D-01 0.00005315 0.00001641 0.00013693 0.00004740 0.0327847 -+++ 68 0 0 F T 4.05D+00 0.00004336 0.00001414 0.00056791 0.00018792 0.0327847 ++-- 69 0 0 F F 2.43D-01 0.00004336 0.00001414 0.00013795 0.00004565 0.0327847 ++++ 70 0 0 F T 4.19D+00 0.00004850 0.00001520 0.00074987 0.00023357 0.0327847 -+-- 71 0 0 F F -3.92D-01 0.00004850 0.00001520 0.00029419 0.00009164 0.0327847 -+-+ 72 0 0 F T 4.55D+00 0.00003079 0.00001100 0.00049843 0.00014194 0.0327847 ++-- 73 0 0 F F 3.52D-01 0.00003079 0.00001100 0.00017536 0.00004994 0.0327846 ++++ 74 0 0 F T 4.41D+00 0.00004917 0.00001271 0.00068082 0.00019187 0.0327846 -+-- 75 0 0 F F -4.72D-01 0.00004917 0.00001271 0.00032121 0.00009053 0.0327846 -+-+ 76 0 0 F T 5.47D+00 0.00002522 0.00000789 0.00035692 0.00010135 0.0327846 ++-+ 77 0 0 F T 4.65D+00 0.00002266 0.00000809 0.00032534 0.00010135 0.0327846 ++-+ 78 0 0 F F -3.78D-01 0.00002266 0.00000809 0.00012293 0.00003829 0.0327846 ++++ 79 0 0 F T 3.80D+00 0.00002359 0.00000710 0.00019695 0.00006305 0.0327846 ++-+ 80 0 0 F T 4.13D+00 0.00001838 0.00000663 0.00021496 0.00006305 0.0327846 ++-+ 81 0 0 F T 4.44D+00 0.00002100 0.00000603 0.00020893 0.00006305 0.0327846 ++-+ 82 0 0 F T 1.63D+00 0.00003585 0.00000882 0.00021306 0.00006305 0.0327846 ++-+ 83 0 0 F T 4.37D+00 0.00004290 0.00001006 0.00022254 0.00006305 0.0327846 ++-+ 84 0 0 T T 1.00D+00 0.00008006 0.00002249 0.00008006 0.00002249 0.0327846 -+++ 85 0 0 T F 5.00D-01 0.00008006 0.00002249 0.00004003 0.00001125 0.0327846 -+++ 86 0 0 T F 5.00D-01 0.00008006 0.00002249 0.00002001 0.00000562 0.0327846 -+++ 87 0 0 T F 5.00D-01 0.00008006 0.00002249 0.00001001 0.00000281 0.0327846 -+++ 88 0 0 T F 5.00D-01 0.00008006 0.00002249 0.00000500 0.00000141 0.0327846 -+++ 89 0 0 T F 5.00D-01 0.00008006 0.00002249 0.00000250 0.00000070 0.0327846 -+++ 90 0 0 T F 5.00D-01 0.00008006 0.00002249 0.00000125 0.00000035 0.0327846 -+++ 91 0 0 T F 5.00D-01 0.00008006 0.00002249 0.00000063 0.00000018 0.0327846 -+++ 92 0 0 T T 1.00D+00 0.00004346 0.00001018 0.00001998 0.00000684 0.0327846 ++++ 93 0 0 F T 1.00D+00 0.00003883 0.00000889 0.00003834 0.00000889 0.0327846 ==== Largest displacement in micro-iterations: 2.19D-02 Leave Link 103 at Fri Sep 25 14:47:10 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 -0.005356 0.876379 1.356498 2 1 20001034 0.128293 -0.201326 1.253393 3 1 20001034 -1.039431 1.048501 1.657478 4 6 20001001 0.211786 1.530397 -0.023311 5 1 20001034 -0.006881 2.596917 0.041978 6 1 20001034 -0.522335 1.093883 -0.701751 7 6 20001001 1.604642 1.336754 -0.662643 8 1 20001034 1.912052 0.295738 -0.553748 9 1 20001034 1.502494 1.544444 -1.728709 10 6 20001001 2.706835 2.260794 -0.107684 11 1 20001034 2.936791 1.962503 0.908926 12 1 20001034 2.349949 3.291618 -0.109107 13 6 20001001 4.003667 2.179545 -0.929154 14 1 20001034 3.774189 2.447937 -1.961285 15 1 20001034 4.364307 1.149859 -0.923958 16 6 20001001 5.135659 3.108299 -0.438759 17 1 20001034 5.949656 3.024401 -1.160002 18 1 20001034 4.795376 4.144859 -0.453682 19 6 20001001 5.710313 2.760137 0.950300 20 1 20001034 5.553433 1.696932 1.137864 21 1 20001034 6.785744 2.942870 0.942439 22 6 20001001 5.096461 3.595272 2.089328 23 1 20001034 5.474143 4.617062 2.033619 24 1 20001034 4.022936 3.647449 1.937019 25 6 20001001 5.414113 3.013424 3.485986 26 1 20001034 5.641103 1.950432 3.398569 27 1 20001034 6.302177 3.506504 3.883116 28 6 20001001 4.254427 3.165710 4.489164 29 1 20001034 4.545973 2.708176 5.435268 30 1 20001034 4.082727 4.227778 4.669603 31 6 20001003 2.963792 2.512420 4.005226 32 6 20001003 2.934508 1.135136 3.755867 33 6 20001003 1.898537 3.307151 3.570059 34 6 20001003 1.915733 0.579938 2.978967 35 1 20001033 3.751090 0.500829 4.091028 36 6 20001003 0.865332 2.747012 2.817253 37 1 20001033 1.906367 4.380792 3.740893 38 6 20001003 0.902421 1.394237 2.463065 39 1 20001033 1.963030 -0.473933 2.716603 40 1 20001033 0.086978 3.397825 2.428359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090844 0.000000 3 H 1.090655 1.757536 0.000000 4 C 1.542324 2.153093 2.150075 0.000000 5 H 2.165229 3.052206 2.464466 1.090661 0.000000 6 H 2.133299 2.433818 2.415660 1.090760 1.754405 7 C 2.623159 2.866441 3.529472 1.544763 2.163680 8 H 2.768147 2.587398 3.763965 2.167176 3.054934 9 H 3.498345 3.718746 4.263051 2.138810 2.553673 10 C 3.378818 3.816208 4.315086 2.601129 2.738546 11 H 3.167998 3.562088 4.148021 2.912290 3.133574 12 H 3.678157 4.358075 4.431738 2.771462 2.461724 13 C 4.795279 5.044856 5.779513 3.952253 4.147504 14 H 5.269007 5.535820 6.182622 4.157925 4.281559 15 H 4.936519 4.950795 5.989531 4.266077 4.704710 16 C 5.885104 6.236241 6.838766 5.187186 5.190216 17 H 6.812410 7.079410 7.790360 6.037157 6.091620 18 H 6.083316 6.601900 6.934653 5.294330 5.069860 19 C 6.031783 6.326221 6.999204 5.717865 5.791200 20 H 5.623276 5.748815 6.645022 5.468935 5.738295 21 H 7.110617 7.369146 8.082901 6.792988 6.860778 22 C 5.827345 6.308378 6.657456 5.708503 5.588601 23 H 6.669041 7.239041 7.436582 6.438234 6.171648 24 H 4.923715 5.518031 5.697389 4.780133 4.575394 25 C 6.202606 6.577156 6.989464 6.448158 6.435981 26 H 6.099684 6.294674 6.962358 6.431422 6.601846 27 H 7.286037 7.666831 8.055710 7.500536 7.442171 28 C 5.761977 6.231543 6.366000 6.275319 6.185445 29 H 6.380160 6.743084 6.944276 7.068835 7.058926 30 H 6.238666 6.850182 6.739229 6.654584 6.387449 31 C 4.302119 4.793439 4.866290 4.976647 4.953722 32 C 3.803515 3.990407 4.494768 4.674574 4.957978 33 C 3.799120 4.561811 4.170267 4.349057 4.072150 34 C 2.531969 2.604405 3.270915 3.580571 4.048525 35 H 4.661500 4.655089 5.401037 5.523991 5.908531 36 C 2.528077 3.417833 2.803238 3.158493 2.912977 37 H 4.649832 5.508631 4.911468 5.016532 4.530420 38 C 1.522079 2.146718 2.130561 2.584102 2.852180 39 H 2.747321 2.362532 3.529069 3.819860 4.523747 40 H 2.741368 3.786309 2.717053 3.084404 2.518943 6 7 8 9 10 6 H 0.000000 7 C 2.141155 0.000000 8 H 2.566160 1.090904 0.000000 9 H 2.314644 1.090902 1.762821 0.000000 10 C 3.484556 1.541642 2.166125 2.142736 0.000000 11 H 3.913353 2.153140 2.442869 3.031352 1.084136 12 H 3.664871 2.164112 3.060189 2.528617 1.090857 13 C 4.659942 2.556686 2.839808 2.701575 1.537266 14 H 4.677607 2.761908 3.175008 2.455807 2.147115 15 H 4.892012 2.778303 2.623001 2.998883 2.155851 16 C 6.011649 3.956840 4.279645 4.160469 2.593658 17 H 6.769310 4.687714 4.910742 4.721329 3.493759 18 H 6.135800 4.255573 4.810333 4.385307 2.833976 19 C 6.659698 4.635099 4.770976 5.134271 3.223283 20 H 6.376739 4.354825 4.252593 4.964937 3.157918 21 H 7.715577 5.656829 5.744455 6.083038 4.266789 22 C 6.754105 4.986687 5.292753 5.630266 3.509702 23 H 7.473472 5.744849 6.169019 6.274558 4.218432 24 H 5.843227 4.236237 4.679073 4.920652 2.799240 25 C 7.514199 5.876599 5.997474 6.682193 4.561827 26 H 7.452132 5.758738 5.680198 6.601658 4.582582 27 H 8.568297 6.887567 7.019115 7.640629 5.514051 28 C 7.352245 6.075159 6.257349 6.990248 4.934057 29 H 8.121372 6.907731 6.973214 7.870171 5.857208 30 H 7.738174 6.552234 6.888843 7.402451 5.346454 31 C 6.026687 5.001848 5.177266 5.995863 4.128604 32 C 5.641083 4.618704 4.508080 5.683201 4.030628 33 C 5.385865 4.678099 5.106327 5.598297 3.908197 34 C 4.444772 3.732408 3.544130 4.823199 3.602573 35 H 6.448612 5.282367 4.999807 6.325714 4.670880 36 C 4.128177 3.826889 4.297443 4.745304 3.490386 37 H 6.036510 5.361748 5.927195 6.174506 4.466172 38 C 3.483705 3.204133 3.365593 4.237171 3.258156 39 H 4.507796 3.850497 3.360087 4.903747 4.001071 40 H 3.934082 4.013179 4.674056 4.766541 3.819424 11 12 13 14 15 11 H 0.000000 12 H 1.774069 0.000000 13 C 2.136321 2.154986 0.000000 14 H 3.029025 2.484113 1.090866 0.000000 15 H 2.461230 3.051025 1.091028 1.763320 0.000000 16 C 2.822078 2.811131 1.544175 2.146571 2.160067 17 H 3.805974 3.759477 2.133998 2.388937 2.466365 18 H 3.173912 2.612827 2.171483 2.489023 3.062190 19 C 2.886236 3.563266 2.604242 3.510466 2.813817 20 H 2.640029 3.789494 2.628165 3.651635 2.442215 21 H 3.971987 4.572051 3.438820 4.212605 3.544246 22 C 2.953550 3.531098 3.508521 4.412737 3.949175 23 H 3.840543 4.013560 4.108748 4.853267 4.690468 24 H 2.252938 2.666858 3.220258 4.086255 3.813093 25 C 3.725963 4.731933 4.709371 5.716807 4.901282 26 H 3.675837 4.993422 4.632805 5.697448 4.577703 27 H 4.749271 5.621755 5.495627 6.455100 5.693599 28 C 4.000247 4.978653 5.513036 6.508004 5.777336 29 H 4.861406 5.991913 6.409322 7.441261 6.549893 30 H 4.537327 5.168654 5.962180 6.872533 6.390680 31 C 3.144871 4.232220 5.053736 6.021641 5.302346 32 C 2.964729 4.464320 4.917653 5.925736 4.893394 33 C 3.157164 3.706789 5.093720 5.903566 5.561486 34 C 2.690561 4.132548 4.710798 5.599051 4.642536 35 H 3.595184 5.233816 5.299444 6.357850 5.093855 36 C 2.923715 3.326299 4.920033 5.602260 5.365667 37 H 3.863928 4.025614 5.572566 6.303929 6.183950 38 C 2.622392 3.508770 4.662787 5.378867 4.849361 39 H 3.186241 4.723740 4.949413 5.805192 4.653656 40 H 3.534156 3.401625 5.300712 5.810919 5.881065 16 17 18 19 20 16 C 0.000000 17 H 1.090789 0.000000 18 H 1.091088 1.756894 0.000000 19 C 1.543026 2.140209 2.173875 0.000000 20 H 2.156903 2.683161 3.016623 1.090961 0.000000 21 H 2.158206 2.264056 2.712102 1.090874 1.763276 22 C 2.574860 3.407636 2.619084 1.540016 2.172050 23 H 2.916091 3.600263 2.621138 2.162759 3.055457 24 H 2.678275 3.700267 2.561158 2.146667 2.604915 25 C 3.935754 4.676765 4.145355 2.565461 2.695596 26 H 4.039952 4.693526 4.513381 2.579619 2.276562 27 H 4.494211 5.078359 4.635274 3.083631 3.372177 28 C 5.006424 5.899732 5.067848 3.848071 3.882774 29 H 5.917095 6.750400 6.066794 4.633932 4.528274 30 H 5.334535 6.238416 5.173277 4.316970 4.587084 31 C 4.982076 5.988079 5.089344 4.115497 3.948801 32 C 5.131601 6.068460 5.499233 4.268130 3.745440 33 C 5.156464 6.234179 5.028313 4.657468 4.676178 34 C 5.333046 6.275268 5.725739 4.823649 4.227315 35 H 5.406931 6.226992 5.918098 4.336727 3.660640 36 C 5.382177 6.461102 5.300777 5.192256 5.089332 37 H 5.432960 6.496672 5.098676 4.988381 5.223022 38 C 5.410998 6.423288 5.588241 5.222066 4.845585 39 H 5.731864 6.569596 6.277430 5.255584 4.482863 40 H 5.813206 6.883805 5.570748 5.849205 5.868606 21 22 23 24 25 21 H 0.000000 22 C 2.143516 0.000000 23 H 2.390375 1.090780 0.000000 24 H 3.019724 1.085530 1.747993 0.000000 25 C 2.890671 1.545996 2.164400 2.176387 0.000000 26 H 2.885777 2.171691 3.000313 2.763053 1.090466 27 H 3.033002 2.163170 2.310761 3.000349 1.090641 28 C 4.363082 2.579294 3.102230 2.607509 1.540918 29 H 5.025651 3.505037 4.009558 3.659719 2.155584 30 H 4.780068 2.843509 3.005993 2.794167 2.155967 31 C 4.916632 3.064557 3.823430 2.586031 2.554347 32 C 5.100520 3.674733 4.641087 3.287036 3.122378 33 C 5.560745 3.535859 4.106273 2.701055 3.528827 34 C 5.783416 4.472217 5.463912 3.864659 4.291571 35 H 5.008623 3.923315 4.913778 3.822940 3.073248 36 C 6.213257 4.376285 5.035107 3.399421 4.605387 37 H 5.805798 3.677147 3.962276 2.876042 3.773454 38 C 6.270890 4.751233 5.609962 3.884754 4.901378 39 H 6.170962 5.174002 6.221946 4.672982 4.966244 40 H 6.876657 5.024823 5.537500 3.974355 5.444695 26 27 28 29 30 26 H 0.000000 27 H 1.758740 0.000000 28 C 2.142234 2.162571 0.000000 29 H 2.433439 2.476036 1.090619 0.000000 30 H 3.038152 2.462673 1.090884 1.763527 0.000000 31 C 2.802117 3.485388 1.525360 2.141644 2.153106 32 C 2.849215 4.120774 2.530443 2.809210 3.423120 33 C 3.984583 4.419253 2.532780 3.293432 2.612898 34 C 3.991579 5.350062 3.799526 4.181025 4.567367 35 H 2.480524 3.947829 2.741067 2.703923 3.786143 36 C 4.876521 5.592153 3.802178 4.516927 3.996936 37 H 4.469014 4.484167 2.747675 3.554725 2.371172 38 C 4.862061 5.969555 4.298737 4.882203 4.797094 39 H 4.457673 6.002735 4.651825 4.918186 5.514836 40 H 5.821045 6.384108 4.654935 5.422154 4.655964 31 32 33 34 35 31 C 0.000000 32 C 1.399982 0.000000 33 C 1.398476 2.413589 0.000000 34 C 2.426133 1.396324 2.790587 0.000000 35 H 2.161874 1.086961 3.402764 2.147434 0.000000 36 C 2.422776 2.785791 1.395702 2.413650 3.872394 37 H 2.163061 3.404642 1.087176 3.876482 4.310419 38 C 2.806750 2.422365 2.424237 1.398585 3.400494 39 H 3.402996 2.147776 3.876744 1.087068 2.456901 40 H 3.398015 3.871752 2.143233 3.404115 4.958101 36 37 38 39 40 36 C 0.000000 37 H 2.146183 0.000000 38 C 1.398866 3.400040 0.000000 39 H 3.404345 4.961930 2.163154 0.000000 40 H 1.086568 2.449316 2.163450 4.311980 0.000000 Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 3.151015 -0.750717 0.245922 2 1 20001034 3.445533 -0.661526 1.292462 3 1 20001034 3.880920 -1.396738 -0.243388 4 6 20001001 3.228307 0.645543 -0.404651 5 1 20001034 3.024910 0.560161 -1.472772 6 1 20001034 4.258562 0.988520 -0.301214 7 6 20001001 2.315391 1.735355 0.199655 8 1 20001034 2.370807 1.692104 1.288292 9 1 20001034 2.712428 2.701076 -0.116275 10 6 20001001 0.840892 1.665645 -0.244926 11 1 20001034 0.382051 0.787626 0.195414 12 1 20001034 0.793574 1.590431 -1.332158 13 6 20001001 0.037301 2.895917 0.206582 14 1 20001034 0.511632 3.787023 -0.206853 15 1 20001034 0.079621 2.969039 1.294334 16 6 20001001 -1.441641 2.897332 -0.237498 17 1 20001034 -1.861254 3.859221 0.060018 18 1 20001034 -1.500531 2.840991 -1.325538 19 6 20001001 -2.315106 1.795065 0.397320 20 1 20001034 -1.877331 1.509212 1.354836 21 1 20001034 -3.308520 2.201463 0.592190 22 6 20001001 -2.478661 0.555381 -0.501614 23 1 20001034 -3.140661 0.796422 -1.334354 24 1 20001034 -1.511188 0.310761 -0.928854 25 6 20001001 -3.050884 -0.659061 0.265064 26 1 20001034 -2.848034 -0.549890 1.330921 27 1 20001034 -4.133898 -0.681561 0.138285 28 6 20001001 -2.455732 -2.005095 -0.191460 29 1 20001034 -2.887625 -2.803336 0.413294 30 1 20001034 -2.739418 -2.180845 -1.230047 31 6 20001003 -0.936989 -2.055902 -0.058935 32 6 20001003 -0.345079 -1.904991 1.200755 33 6 20001003 -0.133201 -1.996263 -1.201783 34 6 20001003 1.008381 -1.579619 1.310303 35 1 20001033 -0.953092 -1.953464 2.100451 36 6 20001003 1.225890 -1.698795 -1.090570 37 1 20001033 -0.573204 -2.097422 -2.190781 38 6 20001003 1.789140 -1.425021 0.160279 39 1 20001033 1.426373 -1.372290 2.292145 40 1 20001033 1.814196 -1.585619 -1.997057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6121748 0.4986443 0.3157079 Leave Link 202 at Fri Sep 25 14:47:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri Sep 25 14:47:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 40 primitive gaussians, 40 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 242.5552874674 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:47:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 1516.425782912 Non-bonded pair -1516.414064480 Harmonic stretch I 0.001570010 Harmonic bend I 0.005591218 Amber torsion 0.013520389 Improper torsion 0.000384521 Energy per function class: Coulomb 0.003154835 Vanderwaals 0.008563597 Stretching 0.001570010 Bending 0.005591218 Torsion 0.013520389 Out-of-plane 0.000384521 Energy= 0.032784569459 NIter= 0. Dipole moment= -0.052926 0.212597 -0.047525 Leave Link 402 at Fri Sep 25 14:47:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.29257038D-02 2.12597473D-01-4.75250979D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.012755856 RMS 0.002763046 Leave Link 716 at Fri Sep 25 14:47:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri Sep 25 14:47:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.9590592316 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 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:47:11 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 744 NPtTot= 93780 NUsed= 99409 NTot= 99441 NSgBfM= 102 102 102 102 102 NAtAll= 12 12. Leave Link 302 at Fri Sep 25 14:47:11 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Sep 25 14:47:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.290195619183 Leave Link 401 at Fri Sep 25 14:47:13 2009, MaxMem= 157286400 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 99036 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=14874583. IEnd= 149836 IEndB= 149836 NGot= 157286400 MDV= 143364052 LenX= 143364052 LenY= 143353207 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -232.242428910372 DIIS: error= 8.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.242428910372 IErMin= 1 ErrMin= 8.88D-04 ErrMax= 8.88D-04 EMaxC= 1.00D-01 BMatC= 6.86D-05 BMatP= 6.86D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.50D-04 MaxDP=1.97D-03 OVMax= 4.50D-03 Cycle 2 Pass 0 IDiag 1: E= -232.242588315805 Delta-E= -0.000159405433 Rises=F Damp=F DIIS: error= 8.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -232.242588315805 IErMin= 2 ErrMin= 8.38D-05 ErrMax= 8.38D-05 EMaxC= 1.00D-01 BMatC= 9.96D-07 BMatP= 6.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-01 0.108D+01 Coeff: -0.848D-01 0.108D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=3.07D-04 DE=-1.59D-04 OVMax= 6.96D-04 Cycle 3 Pass 0 IDiag 1: E= -232.242590636328 Delta-E= -0.000002320523 Rises=F Damp=F DIIS: error= 5.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.242590636328 IErMin= 3 ErrMin= 5.48D-05 ErrMax= 5.48D-05 EMaxC= 1.00D-01 BMatC= 3.32D-07 BMatP= 9.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-01 0.453D+00 0.588D+00 Coeff: -0.408D-01 0.453D+00 0.588D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=7.59D-06 MaxDP=1.47D-04 DE=-2.32D-06 OVMax= 2.29D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -232.242555107457 Delta-E= 0.000035528871 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.242555107457 IErMin= 1 ErrMin= 2.34D-05 ErrMax= 2.34D-05 EMaxC= 1.00D-01 BMatC= 8.86D-08 BMatP= 8.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=7.59D-06 MaxDP=1.47D-04 DE= 3.55D-05 OVMax= 2.39D-04 Cycle 5 Pass 1 IDiag 1: E= -232.242555024167 Delta-E= 0.000000083291 Rises=F Damp=F DIIS: error= 3.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -232.242555107457 IErMin= 1 ErrMin= 2.34D-05 ErrMax= 3.72D-05 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 8.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.595D+00 0.405D+00 Coeff: 0.595D+00 0.405D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=4.40D-06 MaxDP=7.74D-05 DE= 8.33D-08 OVMax= 1.74D-04 Cycle 6 Pass 1 IDiag 1: E= -232.242555210357 Delta-E= -0.000000186190 Rises=F Damp=F DIIS: error= 6.83D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.242555210357 IErMin= 3 ErrMin= 6.83D-06 ErrMax= 6.83D-06 EMaxC= 1.00D-01 BMatC= 3.38D-09 BMatP= 8.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.989D-01 0.133D+00 0.768D+00 Coeff: 0.989D-01 0.133D+00 0.768D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.73D-05 DE=-1.86D-07 OVMax= 4.70D-05 Cycle 7 Pass 1 IDiag 1: E= -232.242555211493 Delta-E= -0.000000001137 Rises=F Damp=F DIIS: error= 4.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.242555211493 IErMin= 4 ErrMin= 4.54D-06 ErrMax= 4.54D-06 EMaxC= 1.00D-01 BMatC= 2.62D-09 BMatP= 3.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.312D-01 0.522D+00 0.465D+00 Coeff: -0.176D-01 0.312D-01 0.522D+00 0.465D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=5.12D-07 MaxDP=8.96D-06 DE=-1.14D-09 OVMax= 2.06D-05 Cycle 8 Pass 1 IDiag 1: E= -232.242555214384 Delta-E= -0.000000002891 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.242555214384 IErMin= 5 ErrMin= 2.12D-07 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 6.53D-12 BMatP= 2.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.737D-02 0.696D-02 0.142D+00 0.138D+00 0.720D+00 Coeff: -0.737D-02 0.696D-02 0.142D+00 0.138D+00 0.720D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=4.27D-08 MaxDP=5.03D-07 DE=-2.89D-09 OVMax= 1.01D-06 Cycle 9 Pass 1 IDiag 1: E= -232.242555214390 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 9.32D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -232.242555214390 IErMin= 6 ErrMin= 9.32D-08 ErrMax= 9.32D-08 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 6.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-02 0.183D-02 0.409D-01 0.408D-01 0.337D+00 0.582D+00 Coeff: -0.252D-02 0.183D-02 0.409D-01 0.408D-01 0.337D+00 0.582D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=2.33D-07 DE=-5.63D-12 OVMax= 5.82D-07 Cycle 10 Pass 1 IDiag 1: E= -232.242555214392 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.39D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -232.242555214392 IErMin= 7 ErrMin= 5.39D-08 ErrMax= 5.39D-08 EMaxC= 1.00D-01 BMatC= 2.24D-13 BMatP= 1.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-03-0.362D-04 0.102D-02 0.120D-02 0.843D-01 0.336D+00 Coeff-Com: 0.578D+00 Coeff: -0.283D-03-0.362D-04 0.102D-02 0.120D-02 0.843D-01 0.336D+00 Coeff: 0.578D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=6.39D-09 MaxDP=9.61D-08 DE=-2.16D-12 OVMax= 2.98D-07 SCF Done: E(RB3LYP) = -232.242555214 A.U. after 10 cycles Convg = 0.6393D-08 -V/T = 2.0103 KE= 2.298684346214D+02 PE=-9.432008789262D+02 EE= 2.781308298588D+02 Leave Link 502 at Fri Sep 25 14:47:37 2009, MaxMem= 157286400 cpu: 23.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Sep 25 14:47:37 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Sep 25 14:47:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri Sep 25 14:47:43 2009, MaxMem= 157286400 cpu: 6.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.91308754D-02 1.46913248D-01-9.33590798D-03 ***** Axes restored to original set ***** Cartesian Forces: Max 0.013392216 RMS 0.002353603 Leave Link 716 at Fri Sep 25 14:47:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri Sep 25 14:47:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.0014305988 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:47:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 393.373860374 Non-bonded pair -393.364620568 Harmonic stretch I 0.000761364 Harmonic bend I 0.000118092 Amber torsion 0.006168765 Improper torsion 0.000384521 Energy per function class: Coulomb 0.003743833 Vanderwaals 0.005495974 Stretching 0.000761364 Bending 0.000118092 Torsion 0.006168765 Out-of-plane 0.000384521 Energy= 0.016672547938 NIter= 0. Dipole moment= -0.041680 0.164599 -0.044348 Leave Link 402 at Fri Sep 25 14:47:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-4.16804546D-02 1.64598805D-01-4.43478771D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.018628102 RMS 0.004318030 Leave Link 716 at Fri Sep 25 14:47:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.016672547938 ONIOM: gridpoint 2 method: high system: model energy: -232.242555214392 ONIOM: gridpoint 3 method: low system: real energy: 0.032784569459 ONIOM: extrapolated energy = -232.226443192872 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.01391246D-01 3.57004783D-02-1.67996297D-01 ONIOM: Dipole moment (Debye): X= 0.2577 Y= 0.0907 Z= -0.4270 Tot= 0.5069 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri Sep 25 14:47:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Rotating derivatives to standard orientation. Dipole =-4.03761246D-02 1.94911916D-01-1.25131288D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000621317 -0.000336906 0.000863945 2 1 0.000002628 0.000001717 -0.000001063 3 1 0.000001737 -0.000001326 -0.000002307 4 6 -0.000007331 0.000002474 -0.000001306 5 1 0.000005141 -0.000007116 -0.000002414 6 1 0.000000998 0.000005505 0.000003528 7 6 -0.000015223 -0.000004039 0.000006315 8 1 -0.000001742 -0.000000135 -0.000010406 9 1 0.000002057 0.000002729 -0.000011824 10 6 0.000027172 0.000004270 -0.000009828 11 1 0.000001604 -0.000001179 0.000001396 12 1 -0.000004785 -0.000011393 0.000004869 13 6 -0.000027223 -0.000038829 0.000009105 14 1 0.000005737 0.000006142 0.000006350 15 1 0.000006990 0.000001592 -0.000000224 16 6 0.000000611 0.000023033 -0.000007109 17 1 0.000006355 -0.000003304 0.000003623 18 1 0.000006089 -0.000001976 0.000002601 19 6 0.000004113 -0.000012967 -0.000017652 20 1 0.000001904 -0.000005036 0.000006444 21 1 -0.000000556 0.000001486 0.000005405 22 6 -0.000009171 0.000007005 0.000021611 23 1 0.000003549 0.000002565 0.000000626 24 1 0.000007830 0.000003713 -0.000000446 25 6 -0.000008375 0.000010628 0.000008415 26 1 0.000003164 -0.000006157 -0.000001803 27 1 0.000005373 0.000001419 0.000000123 28 6 -0.000304810 -0.000129575 0.000613811 29 1 0.000000848 0.000001454 -0.000002027 30 1 0.000002749 0.000000074 -0.000002489 31 6 0.000153257 -0.000887251 -0.001332121 32 6 0.000426510 0.000626139 -0.000994215 33 6 -0.000109363 -0.000324240 0.000324207 34 6 -0.000107845 0.000013041 0.000668163 35 1 -0.000061465 -0.000114127 0.000365449 36 6 0.001173100 0.000647100 -0.001645550 37 1 -0.000493998 -0.000189987 0.000960871 38 6 0.001283562 0.001302726 -0.000607284 39 1 -0.000359201 -0.000144451 0.000645546 40 1 -0.001000670 -0.000444818 0.000127668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645550 RMS 0.000386428 Leave Link 716 at Fri Sep 25 14:47:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001375820 RMS 0.000500469 Search for a local minimum. Step number 6 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .50047D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.48D-05 DEPred=-3.37D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 3.96D-02 DXNew= 1.4270D+00 1.1880D-01 Trust test= 1.03D+00 RLast= 3.96D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01876 0.01931 0.02045 0.02241 0.02299 Eigenvalues --- 0.02433 0.02569 0.03405 0.08550 0.15681 Eigenvalues --- 0.15912 0.15989 0.21358 0.22553 0.23708 Eigenvalues --- 0.24848 0.26430 0.27538 0.30251 0.31487 Eigenvalues --- 0.36166 0.37013 0.37236 0.39695 0.40687 Eigenvalues --- 0.41473 0.44424 0.46261 0.48460 1.80951 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.06776303D-05. DIIS coeffs: 1.05414 -0.05414 Iteration 1 RMS(Cart)= 0.00084051 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87631 -0.00014 -0.00001 0.00018 0.00017 2.87649 R2 2.88251 -0.00012 0.00005 -0.00007 -0.00002 2.88249 R3 2.64558 -0.00086 -0.00006 -0.00028 -0.00034 2.64525 R4 2.64274 0.00022 0.00006 -0.00036 -0.00030 2.64243 R5 2.63867 -0.00069 -0.00004 -0.00025 -0.00029 2.63838 R6 2.05406 0.00014 -0.00002 -0.00033 -0.00035 2.05371 R7 2.63750 -0.00045 -0.00002 0.00011 0.00008 2.63758 R8 2.05446 -0.00004 -0.00002 -0.00025 -0.00027 2.05420 R9 4.05012 0.00045 0.00012 0.00139 0.00152 4.05164 R10 2.64294 0.00000 0.00002 0.00014 0.00016 2.64310 R11 2.05426 -0.00003 -0.00003 -0.00036 -0.00039 2.05387 R12 2.64347 -0.00067 -0.00007 -0.00058 -0.00065 2.64283 R13 2.05332 0.00004 -0.00001 -0.00007 -0.00007 2.05324 A1 2.08926 -0.00009 -0.00006 -0.00013 -0.00019 2.08907 A2 2.09422 -0.00008 0.00013 -0.00040 -0.00027 2.09395 A3 2.08026 0.00034 0.00004 0.00037 0.00041 2.08067 A4 2.10079 -0.00022 -0.00009 -0.00034 -0.00044 2.10036 A5 2.09840 0.00012 0.00003 0.00003 0.00006 2.09846 A6 2.08020 0.00017 0.00004 0.00039 0.00043 2.08062 A7 2.09862 -0.00009 -0.00002 0.00000 -0.00002 2.09860 A8 2.10230 -0.00001 0.00006 0.00031 0.00037 2.10267 A9 2.07879 0.00014 -0.00006 -0.00015 -0.00021 2.07858 A10 2.09712 -0.00006 -0.00001 0.00005 0.00004 2.09716 A11 2.08061 0.00000 0.00002 0.00029 0.00030 2.08091 A12 2.10243 0.00009 0.00001 -0.00014 -0.00013 2.10231 A13 2.10023 -0.00038 -0.00009 -0.00027 -0.00036 2.09987 A14 2.07482 0.00070 0.00013 0.00115 0.00128 2.07610 A15 2.10319 -0.00021 -0.00006 -0.00082 -0.00088 2.10231 A16 2.09693 -0.00027 0.00002 0.00022 0.00024 2.09717 A17 2.09126 0.00002 -0.00006 -0.00030 -0.00036 2.09090 A18 2.08158 0.00042 0.00006 0.00024 0.00031 2.08189 D1 -2.83133 -0.00109 0.00035 0.00092 0.00127 -2.83006 D2 0.21595 -0.00022 0.00009 0.00182 0.00191 0.21787 D3 0.09973 -0.00019 0.00097 0.00003 0.00100 0.10073 D4 -3.13617 0.00068 0.00071 0.00093 0.00164 -3.13453 D5 2.85451 0.00046 -0.00021 0.00028 0.00007 2.85458 D6 -0.19670 0.00001 -0.00001 -0.00177 -0.00178 -0.19848 D7 -0.07594 -0.00044 -0.00081 0.00114 0.00033 -0.07561 D8 -3.12715 -0.00089 -0.00061 -0.00091 -0.00152 -3.12867 D9 -0.01968 0.00059 -0.00037 -0.00118 -0.00155 -0.02123 D10 3.03882 0.00094 -0.00012 0.00160 0.00148 3.04030 D11 -3.06794 -0.00027 -0.00012 -0.00205 -0.00217 -3.07011 D12 -0.00944 0.00008 0.00013 0.00073 0.00086 -0.00858 D13 -0.02790 0.00066 0.00004 -0.00119 -0.00115 -0.02905 D14 -3.06343 -0.00047 0.00033 -0.00186 -0.00153 -3.06496 D15 3.02452 0.00110 -0.00015 0.00085 0.00071 3.02522 D16 -0.01101 -0.00003 0.00014 0.00018 0.00032 -0.01069 D17 2.88189 0.00077 -0.00028 0.00216 0.00188 2.88377 D18 -0.08416 -0.00038 -0.00040 0.00114 0.00074 -0.08342 D19 -0.17556 0.00041 -0.00052 -0.00069 -0.00121 -0.17677 D20 3.14157 -0.00073 -0.00065 -0.00170 -0.00235 3.13922 D21 -2.85862 -0.00138 0.00043 -0.00104 -0.00061 -2.85923 D22 0.10800 -0.00026 0.00056 0.00003 0.00059 0.10860 D23 0.17517 -0.00018 0.00014 -0.00023 -0.00009 0.17508 D24 -3.14139 0.00094 0.00028 0.00084 0.00111 -3.14028 Item Value Threshold Converged? Maximum Force 0.001376 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.003060 0.001800 NO RMS Displacement 0.000841 0.001200 YES Maximum MM Force 0.000039 0.000450 YES RMS MM Force 0.000009 0.000300 YES Predicted change in Energy=-4.673152D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NRF= 0 NRA= 0 NVA= 28 HaveQM=F NVQ= 0 Convergence limit is 0.300E-04 MaxStp= 5000 StMxLn= 1.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00004500 0.00003000 0.00018000 0.00012000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00053682 0.00008521 0.00053682 0.00008521 0.0327932 ---+ 2 0 0 F F 1.82D+00 0.00053682 0.00008521 0.00097820 0.00015526 0.0327927 ---- 3 0 0 F T 5.40D+00 0.00018690 0.00004028 0.00094377 0.00024047 0.0327923 ---- 4 0 0 T F 3.10D-01 0.00018690 0.00004028 0.00029254 0.00007454 0.0327927 ---+ 5 0 0 F T 3.71D+00 0.00006159 0.00001800 0.00029450 0.00007454 0.0327922 -+-+ 6 0 0 F T 2.80D+00 0.00007423 0.00001826 0.00028557 0.00007454 0.0327921 -+-+ 7 0 0 F F 1.04D+00 0.00007423 0.00001826 0.00029648 0.00007738 0.0327921 -+-+ 8 0 0 F T 2.69D+00 0.00007051 0.00002265 0.00062750 0.00015192 0.0327920 -+-- 9 0 0 F T 6.48D+00 0.00006456 0.00001553 0.00063202 0.00015192 0.0327920 -+-- 10 0 0 T F 3.63D-01 0.00006456 0.00001553 0.00022911 0.00005507 0.0327920 -+-+ 11 0 0 F T 4.00D+00 0.00003106 0.00001033 0.00026048 0.00005507 0.0327919 ++-+ 12 0 0 F T 3.94D+00 0.00002955 0.00000916 0.00025298 0.00005507 0.0327919 ++-+ 13 0 0 F T 2.24D+00 0.00003173 0.00001070 0.00025519 0.00005507 0.0327919 ++-+ 14 0 0 F T 6.79D+00 0.00003270 0.00000818 0.00022773 0.00005507 0.0327919 ++-+ 15 0 0 T T 1.00D+00 0.00012116 0.00002841 0.00012116 0.00002841 0.0327919 -+++ 16 0 0 T F 5.00D-01 0.00012116 0.00002841 0.00006058 0.00001420 0.0327919 -+++ 17 0 0 T F 5.00D-01 0.00012116 0.00002841 0.00003029 0.00000710 0.0327919 -+++ 18 0 0 T F 5.00D-01 0.00012116 0.00002841 0.00001515 0.00000355 0.0327919 -+++ 19 0 0 T F 5.00D-01 0.00012116 0.00002841 0.00000757 0.00000178 0.0327919 -+++ 20 0 0 T F 5.00D-01 0.00012116 0.00002841 0.00000379 0.00000089 0.0327919 -+++ 21 0 0 T F 5.00D-01 0.00012116 0.00002841 0.00000189 0.00000044 0.0327919 -+++ 22 0 0 T F 5.00D-01 0.00012116 0.00002841 0.00000095 0.00000022 0.0327919 -+++ 23 0 0 T T 1.00D+00 0.00003323 0.00000832 0.00001116 0.00000441 0.0327919 ++++ 24 0 0 F T 1.00D+00 0.00002981 0.00000793 0.00002978 0.00000793 0.0327919 ==== Largest displacement in micro-iterations: 2.73D-03 Leave Link 103 at Fri Sep 25 14:47:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 -0.005733 0.877088 1.356672 2 1 20001034 0.127494 -0.200657 1.253612 3 1 20001034 -1.039616 1.049766 1.658067 4 6 20001001 0.211627 1.530954 -0.023237 5 1 20001034 -0.006698 2.597529 0.042096 6 1 20001034 -0.522701 1.094757 -0.701656 7 6 20001001 1.604476 1.337177 -0.662803 8 1 20001034 1.911552 0.296004 -0.554482 9 1 20001034 1.502208 1.545380 -1.728834 10 6 20001001 2.707290 2.260617 -0.107851 11 1 20001034 2.937517 1.961924 0.908562 12 1 20001034 2.350685 3.291514 -0.108755 13 6 20001001 4.003997 2.179455 -0.929575 14 1 20001034 3.774400 2.448011 -1.961618 15 1 20001034 4.364744 1.149834 -0.924552 16 6 20001001 5.136124 3.108269 -0.439345 17 1 20001034 5.950097 3.024291 -1.160615 18 1 20001034 4.795932 4.144859 -0.454287 19 6 20001001 5.710905 2.760189 0.949687 20 1 20001034 5.554489 1.696906 1.137141 21 1 20001034 6.786278 2.943398 0.941881 22 6 20001001 5.096724 3.595024 2.088791 23 1 20001034 5.474242 4.616890 2.033352 24 1 20001034 4.023223 3.647053 1.936354 25 6 20001001 5.414272 3.012949 3.485348 26 1 20001034 5.640913 1.949874 3.397824 27 1 20001034 6.302501 3.505740 3.882492 28 6 20001001 4.254614 3.165550 4.488458 29 1 20001034 4.546196 2.708279 5.434673 30 1 20001034 4.083052 4.227683 4.668633 31 6 20001003 2.963872 2.512229 4.004886 32 6 20001003 2.934729 1.135047 3.755942 33 6 20001003 1.898995 3.307130 3.569624 34 6 20001003 1.916629 0.580330 2.978085 35 1 20001033 3.750417 0.500726 4.092648 36 6 20001003 0.865467 2.747086 2.817107 37 1 20001033 1.906098 4.380483 3.741404 38 6 20001003 0.903128 1.394777 2.462554 39 1 20001033 1.962711 -0.473672 2.716882 40 1 20001033 0.085933 3.396723 2.428718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090827 0.000000 3 H 1.090674 1.757637 0.000000 4 C 1.542380 2.153114 2.150333 0.000000 5 H 2.165185 3.052150 2.464518 1.090649 0.000000 6 H 2.133389 2.433911 2.416095 1.090760 1.754351 7 C 2.623496 2.866889 3.529909 1.544869 2.163620 8 H 2.768781 2.588192 3.764694 2.167272 3.054931 9 H 3.498691 3.719336 4.263519 2.138894 2.553430 10 C 3.379271 3.816647 4.315545 2.601519 2.738928 11 H 3.168658 3.562589 4.148660 2.912810 3.134192 12 H 3.678265 4.358196 4.431843 2.771723 2.462037 13 C 4.795938 5.045643 5.780148 3.952729 4.147843 14 H 5.269559 5.536522 6.183200 4.158325 4.281814 15 H 4.937554 4.952020 5.990579 4.266849 4.705288 16 C 5.885791 6.237104 6.839323 5.187653 5.190497 17 H 6.813158 7.080359 7.791008 6.037691 6.091966 18 H 6.083904 6.602631 6.935074 5.294729 5.070097 19 C 6.032549 6.327199 6.999776 5.718361 5.791473 20 H 5.624621 5.750355 6.646230 5.469935 5.739081 21 H 7.111477 7.370323 8.083525 6.793562 6.861032 22 C 5.827370 6.308562 6.657216 5.708346 5.588279 23 H 6.668893 7.239093 7.436098 6.437986 6.171193 24 H 4.923538 5.517944 5.696988 4.779763 4.574929 25 C 6.202388 6.577076 6.988970 6.447790 6.435485 26 H 6.099326 6.294459 6.961782 6.430886 6.601202 27 H 7.285835 7.666752 8.055219 7.500216 7.441739 28 C 5.761571 6.231267 6.365259 6.274794 6.184785 29 H 6.379923 6.743004 6.943681 7.068477 7.058399 30 H 6.238088 6.849744 6.738278 6.653865 6.386572 31 C 4.301776 4.793151 4.865621 4.976296 4.953308 32 C 3.803861 3.990780 4.494860 4.674850 4.958175 33 C 3.798717 4.561435 4.169553 4.348639 4.071689 34 C 2.532296 2.604755 3.271422 3.580315 4.048248 35 H 4.662175 4.655924 5.401207 5.524936 5.909269 36 C 2.527598 3.417354 2.802429 3.158170 2.912684 37 H 4.649282 5.508120 4.910316 5.016330 4.530187 38 C 1.522171 2.146755 2.130841 2.583772 2.851844 39 H 2.747635 2.362989 3.529295 3.820089 4.523862 40 H 2.739753 3.784672 2.714584 3.083662 2.518582 6 7 8 9 10 6 H 0.000000 7 C 2.141298 0.000000 8 H 2.566175 1.090904 0.000000 9 H 2.314824 1.090976 1.762840 0.000000 10 C 3.484921 1.541723 2.166191 2.142748 0.000000 11 H 3.913808 2.153252 2.443029 3.031415 1.084121 12 H 3.665190 2.164076 3.060162 2.528547 1.090832 13 C 4.660419 2.557010 2.840143 2.701817 1.537292 14 H 4.678021 2.762145 3.175118 2.455970 2.147159 15 H 4.892835 2.778973 2.623763 2.999573 2.155920 16 C 6.012100 3.957176 4.280183 4.160619 2.593769 17 H 6.769849 4.688133 4.911293 4.721628 3.493896 18 H 6.136136 4.255813 4.810756 4.385246 2.834221 19 C 6.660213 4.635498 4.771773 5.134526 3.223299 20 H 6.377774 4.355663 4.253834 4.965657 3.158214 21 H 7.716208 5.657387 5.745499 6.083467 4.266881 22 C 6.753951 4.986475 5.292990 5.629906 3.509312 23 H 7.473220 5.744637 6.169255 6.274175 4.218151 24 H 5.842836 4.235738 4.678990 4.919974 2.798689 25 C 7.513861 5.876216 5.997589 6.681744 4.561232 26 H 7.451650 5.758203 5.680153 6.601145 4.581753 27 H 8.568000 6.887220 7.019229 7.640209 5.513502 28 C 7.351748 6.074674 6.257434 6.989664 4.933475 29 H 8.121065 6.907449 6.973550 7.869818 5.856753 30 H 7.737454 6.551532 6.888719 7.401560 5.345734 31 C 6.026355 5.001602 5.177535 5.995565 4.128408 32 C 5.641420 4.619062 4.508951 5.683595 4.030823 33 C 5.385447 4.677701 5.106397 5.597755 3.907986 34 C 4.444712 3.731798 3.543994 4.822670 3.601599 35 H 6.449633 5.283845 5.001915 6.327353 4.672207 36 C 4.127820 3.826715 4.297640 4.745009 3.490608 37 H 6.036211 5.361877 5.927701 6.174499 4.466823 38 C 3.483565 3.203602 3.365521 4.236663 3.257555 39 H 4.508176 3.850945 3.361077 4.904388 4.001232 40 H 3.933030 4.013128 4.674059 4.766397 3.820528 11 12 13 14 15 11 H 0.000000 12 H 1.774011 0.000000 13 C 2.136222 2.154961 0.000000 14 H 3.028958 2.484263 1.090848 0.000000 15 H 2.461051 3.051024 1.091002 1.763315 0.000000 16 C 2.822203 2.810968 1.544259 2.146520 2.160075 17 H 3.806015 3.759466 2.134112 2.389008 2.466305 18 H 3.174314 2.612819 2.171606 2.488949 3.062229 19 C 2.886277 3.562819 2.604307 3.510442 2.813923 20 H 2.640269 3.789379 2.628345 3.651737 2.442408 21 H 3.972072 4.571598 3.439048 4.212734 3.544612 22 C 2.953325 3.530163 3.508336 4.412481 3.949048 23 H 3.840439 4.012711 4.108728 4.853172 4.690486 24 H 2.252726 2.665757 3.219901 4.085805 3.812810 25 C 3.725425 4.730829 4.709049 5.716448 4.901013 26 H 3.674904 4.992163 4.632341 5.696984 4.577292 27 H 4.748762 5.620747 5.495283 6.454743 5.693229 28 C 3.999890 4.977468 5.512738 6.507607 5.777189 29 H 4.861129 5.990829 6.409157 7.441004 6.549917 30 H 4.536965 5.167296 5.961663 6.871880 6.390323 31 C 3.144957 4.231468 5.053860 6.021648 5.302633 32 C 2.965014 4.464005 4.918149 5.926164 4.894096 33 C 3.157430 3.706042 5.093671 5.903378 5.561606 34 C 2.689598 4.131284 4.710001 5.598233 4.642001 35 H 3.596430 5.234456 5.301430 6.359767 5.096178 36 C 2.924452 3.326101 4.920386 5.602460 5.366206 37 H 3.865003 4.025822 5.573487 6.304718 6.184915 38 C 2.622077 3.507801 4.662366 5.378365 4.849255 39 H 3.186282 4.723492 4.950008 5.805757 4.654629 40 H 3.535683 3.402784 5.301990 5.812047 5.882274 16 17 18 19 20 16 C 0.000000 17 H 1.090796 0.000000 18 H 1.091088 1.756892 0.000000 19 C 1.543030 2.140173 2.173851 0.000000 20 H 2.156915 2.682935 3.016708 1.090952 0.000000 21 H 2.158234 2.264119 2.711876 1.090896 1.763285 22 C 2.574869 3.407730 2.619167 1.540041 2.172105 23 H 2.916245 3.600589 2.621309 2.162794 3.055478 24 H 2.678205 3.700256 2.561260 2.146697 2.605108 25 C 3.935691 4.676774 4.145393 2.565435 2.695498 26 H 4.039870 4.693542 4.513392 2.579706 2.276433 27 H 4.494072 5.078278 4.635285 3.083371 3.371699 28 C 5.006354 5.899716 5.067820 3.848117 3.883029 29 H 5.917102 6.750455 6.066793 4.634042 4.528611 30 H 5.334181 6.238121 5.172946 4.316712 4.587090 31 C 4.982482 5.988501 5.089808 4.116055 3.949684 32 C 5.132268 6.069120 5.499916 4.268876 3.746591 33 C 5.156587 6.234308 5.028508 4.657668 4.676798 34 C 5.332396 6.274603 5.725157 4.823143 4.227273 35 H 5.409105 6.229265 5.920086 4.338996 3.663406 36 C 5.382699 6.461624 5.301353 5.192850 5.090392 37 H 5.434175 6.497921 5.100047 4.989548 5.224417 38 C 5.410669 6.422972 5.587919 5.221861 4.845943 39 H 5.732593 6.570386 6.278079 5.256404 4.484178 40 H 5.814931 6.885524 5.572747 5.850898 5.870490 21 22 23 24 25 21 H 0.000000 22 C 2.143505 0.000000 23 H 2.390256 1.090782 0.000000 24 H 3.019698 1.085517 1.747984 0.000000 25 C 2.890755 1.545969 2.164375 2.176347 0.000000 26 H 2.886279 2.171688 3.000423 2.762830 1.090484 27 H 3.032731 2.163154 2.310841 3.000421 1.090650 28 C 4.363128 2.579148 3.101843 2.607417 1.540884 29 H 5.025776 3.504901 4.009122 3.659650 2.155516 30 H 4.779697 2.843128 3.005262 2.793933 2.155896 31 C 4.917183 3.064788 3.823415 2.586286 2.554427 32 C 5.101323 3.674929 4.641086 3.287232 3.122158 33 C 5.560834 3.535707 4.105849 2.701012 3.528572 34 C 5.783052 4.471267 5.462870 3.863642 4.290508 35 H 5.011030 3.924623 4.914782 3.824055 3.073840 36 C 6.213776 4.376411 5.035002 3.399572 4.605307 37 H 5.806780 3.678066 3.962951 2.877211 3.773989 38 C 6.270736 4.750477 5.609039 3.883894 4.900511 39 H 6.172017 5.174052 6.221888 4.672826 4.965918 40 H 6.878285 5.026221 5.538862 3.975845 5.445635 26 27 28 29 30 26 H 0.000000 27 H 1.758784 0.000000 28 C 2.142236 2.162584 0.000000 29 H 2.433586 2.475848 1.090614 0.000000 30 H 3.038141 2.462758 1.090882 1.763494 0.000000 31 C 2.802020 3.485468 1.525347 2.141606 2.153116 32 C 2.848793 4.120448 2.530142 2.808919 3.422872 33 C 3.984170 4.419072 2.532438 3.293130 2.612536 34 C 3.990253 5.349004 3.798784 4.180623 4.566676 35 H 2.481287 3.948089 2.740833 2.703255 3.785844 36 C 4.876234 5.592132 3.801952 4.516738 3.996644 37 H 4.469312 4.484801 2.747668 3.554369 2.371124 38 C 4.861015 5.968720 4.297951 4.881672 4.796255 39 H 4.457176 6.002344 4.651369 4.917885 5.514337 40 H 5.821541 6.385222 4.655520 5.422515 4.656681 31 32 33 34 35 31 C 0.000000 32 C 1.399805 0.000000 33 C 1.398315 2.413588 0.000000 34 C 2.425545 1.396173 2.790281 0.000000 35 H 2.161597 1.086776 3.402532 2.147409 0.000000 36 C 2.422659 2.786023 1.395747 2.413646 3.872476 37 H 2.163026 3.404578 1.087035 3.876071 4.310151 38 C 2.806092 2.422336 2.423726 1.398671 3.400528 39 H 3.402481 2.147659 3.876299 1.086863 2.457249 40 H 3.398407 3.871994 2.144035 3.403722 4.958216 36 37 38 39 40 36 C 0.000000 37 H 2.145979 0.000000 38 C 1.398523 3.399389 0.000000 39 H 3.404008 4.961418 2.162984 0.000000 40 H 1.086530 2.450292 2.162577 4.311066 0.000000 Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 3.151493 -0.749695 0.245734 2 1 20001034 3.446138 -0.660535 1.292223 3 1 20001034 3.881320 -1.395621 -0.243860 4 6 20001001 3.228058 0.646764 -0.404630 5 1 20001034 3.024567 0.561350 -1.472718 6 1 20001034 4.258176 0.990210 -0.301378 7 6 20001001 2.314592 1.736306 0.199606 8 1 20001034 2.370385 1.693499 1.288241 9 1 20001034 2.711088 2.702184 -0.116780 10 6 20001001 0.839882 1.666011 -0.244466 11 1 20001034 0.381403 0.788013 0.196254 12 1 20001034 0.792345 1.590382 -1.331635 13 6 20001001 0.035727 2.896056 0.206743 14 1 20001034 0.509674 3.787292 -0.206804 15 1 20001034 0.077759 2.969413 1.294463 16 6 20001001 -1.443216 2.896886 -0.237626 17 1 20001034 -1.863334 3.858569 0.059870 18 1 20001034 -1.501964 2.840556 -1.325674 19 6 20001001 -2.316338 1.794237 0.397010 20 1 20001034 -1.878920 1.508893 1.354830 21 1 20001034 -3.310137 2.200062 0.591237 22 6 20001001 -2.478711 0.554254 -0.501767 23 1 20001034 -3.140671 0.794629 -1.334733 24 1 20001034 -1.510956 0.310264 -0.928693 25 6 20001001 -3.050223 -0.660440 0.264989 26 1 20001034 -2.847252 -0.551181 1.330832 27 1 20001034 -4.133250 -0.683483 0.138346 28 6 20001001 -2.454385 -2.006073 -0.191705 29 1 20001034 -2.886125 -2.804615 0.412754 30 1 20001034 -2.737840 -2.181684 -1.230377 31 6 20001003 -0.935666 -2.056453 -0.058884 32 6 20001003 -0.344366 -1.905547 1.200895 33 6 20001003 -0.132058 -1.996165 -1.201628 34 6 20001003 1.008489 -1.578296 1.310384 35 1 20001033 -0.952286 -1.956095 2.100317 36 6 20001003 1.226999 -1.698357 -1.090350 37 1 20001033 -0.571436 -2.098725 -2.190604 38 6 20001003 1.789352 -1.423701 0.160326 39 1 20001033 1.426880 -1.372264 2.292102 40 1 20001033 1.816660 -1.585834 -1.995992 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6121728 0.4986757 0.3157146 Leave Link 202 at Fri Sep 25 14:47:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri Sep 25 14:47:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 40 primitive gaussians, 40 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 242.5563755605 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:47:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 1516.813771004 Non-bonded pair -1516.802042005 Harmonic stretch I 0.001573295 Harmonic bend I 0.005590382 Amber torsion 0.013519419 Improper torsion 0.000379809 Energy per function class: Coulomb 0.003153596 Vanderwaals 0.008575403 Stretching 0.001573295 Bending 0.005590382 Torsion 0.013519419 Out-of-plane 0.000379809 Energy= 0.032791903265 NIter= 0. Dipole moment= -0.052234 0.211059 -0.047542 Leave Link 402 at Fri Sep 25 14:47:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.22340578D-02 2.11059042D-01-4.75416997D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.012720646 RMS 0.002766365 Leave Link 716 at Fri Sep 25 14:47:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri Sep 25 14:47:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.9754452233 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 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:47:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 744 NPtTot= 93780 NUsed= 99409 NTot= 99441 NSgBfM= 102 102 102 102 102 NAtAll= 12 12. Leave Link 302 at Fri Sep 25 14:47:45 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Sep 25 14:47:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri Sep 25 14:47:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 99036 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=14874583. IEnd= 149836 IEndB= 149836 NGot= 157286400 MDV= 143364052 LenX= 143364052 LenY= 143353207 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -232.242569204418 DIIS: error= 1.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.242569204418 IErMin= 1 ErrMin= 1.02D-04 ErrMax= 1.02D-04 EMaxC= 1.00D-01 BMatC= 9.49D-07 BMatP= 9.49D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.33D-05 MaxDP=2.86D-04 OVMax= 4.84D-04 Cycle 2 Pass 1 IDiag 1: E= -232.242571228940 Delta-E= -0.000002024523 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -232.242571228940 IErMin= 2 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 3.00D-08 BMatP= 9.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-01 0.101D+01 Coeff: -0.147D-01 0.101D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=4.77D-05 DE=-2.02D-06 OVMax= 9.37D-05 Cycle 3 Pass 1 IDiag 1: E= -232.242571250831 Delta-E= -0.000000021891 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.242571250831 IErMin= 3 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 2.61D-08 BMatP= 3.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-01 0.503D+00 0.534D+00 Coeff: -0.370D-01 0.503D+00 0.534D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=4.32D-05 DE=-2.19D-08 OVMax= 7.54D-05 Cycle 4 Pass 1 IDiag 1: E= -232.242571275408 Delta-E= -0.000000024576 Rises=F Damp=F DIIS: error= 7.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.242571275408 IErMin= 4 ErrMin= 7.07D-06 ErrMax= 7.07D-06 EMaxC= 1.00D-01 BMatC= 3.21D-09 BMatP= 2.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-01 0.203D+00 0.310D+00 0.507D+00 Coeff: -0.200D-01 0.203D+00 0.310D+00 0.507D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=7.11D-07 MaxDP=1.10D-05 DE=-2.46D-08 OVMax= 3.29D-05 Cycle 5 Pass 1 IDiag 1: E= -232.242571278844 Delta-E= -0.000000003436 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.242571278844 IErMin= 5 ErrMin= 1.92D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 2.60D-10 BMatP= 3.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-02 0.438D-01 0.980D-01 0.265D+00 0.599D+00 Coeff: -0.575D-02 0.438D-01 0.980D-01 0.265D+00 0.599D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=3.88D-06 DE=-3.44D-09 OVMax= 8.81D-06 Cycle 6 Pass 1 IDiag 1: E= -232.242571279123 Delta-E= -0.000000000279 Rises=F Damp=F DIIS: error= 4.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -232.242571279123 IErMin= 6 ErrMin= 4.05D-07 ErrMax= 4.05D-07 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 2.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-04-0.737D-02 0.531D-02 0.610D-01 0.296D+00 0.645D+00 Coeff: 0.125D-04-0.737D-02 0.531D-02 0.610D-01 0.296D+00 0.645D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=6.15D-08 MaxDP=1.33D-06 DE=-2.79D-10 OVMax= 2.06D-06 Cycle 7 Pass 1 IDiag 1: E= -232.242571279150 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -232.242571279150 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 2.39D-12 BMatP= 2.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-03-0.710D-02-0.495D-02 0.104D-01 0.101D+00 0.317D+00 Coeff-Com: 0.583D+00 Coeff: 0.441D-03-0.710D-02-0.495D-02 0.104D-01 0.101D+00 0.317D+00 Coeff: 0.583D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=2.63D-07 DE=-2.73D-11 OVMax= 4.83D-07 Cycle 8 Pass 1 IDiag 1: E= -232.242571279153 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.94D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -232.242571279153 IErMin= 8 ErrMin= 2.94D-08 ErrMax= 2.94D-08 EMaxC= 1.00D-01 BMatC= 1.26D-13 BMatP= 2.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-03-0.247D-02-0.265D-02-0.382D-03 0.199D-01 0.826D-01 Coeff-Com: 0.247D+00 0.656D+00 Coeff: 0.188D-03-0.247D-02-0.265D-02-0.382D-03 0.199D-01 0.826D-01 Coeff: 0.247D+00 0.656D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=4.65D-09 MaxDP=7.30D-08 DE=-2.39D-12 OVMax= 1.94D-07 SCF Done: E(RB3LYP) = -232.242571279 A.U. after 8 cycles Convg = 0.4645D-08 -V/T = 2.0103 KE= 2.298708767832D+02 PE=-9.432357372410D+02 EE= 2.781468439553D+02 Leave Link 502 at Fri Sep 25 14:48:07 2009, MaxMem= 157286400 cpu: 22.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Sep 25 14:48:08 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Sep 25 14:48:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri Sep 25 14:48:14 2009, MaxMem= 157286400 cpu: 6.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.86850768D-02 1.45595500D-01-9.22927583D-03 ***** Axes restored to original set ***** Cartesian Forces: Max 0.013400792 RMS 0.002360309 Leave Link 716 at Fri Sep 25 14:48:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri Sep 25 14:48:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.0041249912 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:48:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 393.770715215 Non-bonded pair -393.761469427 Harmonic stretch I 0.000759669 Harmonic bend I 0.000111503 Amber torsion 0.006175198 Improper torsion 0.000379809 Energy per function class: Coulomb 0.003742758 Vanderwaals 0.005503030 Stretching 0.000759669 Bending 0.000111503 Torsion 0.006175198 Out-of-plane 0.000379809 Energy= 0.016671966279 NIter= 0. Dipole moment= -0.041008 0.163109 -0.044329 Leave Link 402 at Fri Sep 25 14:48:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-4.10079629D-02 1.63108550D-01-4.43292389D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.018850402 RMS 0.004327541 Leave Link 716 at Fri Sep 25 14:48:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.016671966279 ONIOM: gridpoint 2 method: high system: model energy: -232.242571279153 ONIOM: gridpoint 3 method: low system: real energy: 0.032791903265 ONIOM: extrapolated energy = -232.226451342167 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.00440916D-01 3.53602856D-02-1.66940174D-01 ONIOM: Dipole moment (Debye): X= 0.2553 Y= 0.0899 Z= -0.4243 Tot= 0.5033 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri Sep 25 14:48:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Rotating derivatives to standard orientation. Dipole =-3.99111717D-02 1.93545991D-01-1.24417367D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000460882 -0.000336252 0.000842463 2 1 -0.000002838 -0.000007891 0.000000964 3 1 0.000011544 0.000002972 -0.000008982 4 6 -0.000001210 0.000005905 -0.000007769 5 1 -0.000001739 -0.000001545 -0.000002548 6 1 0.000005323 -0.000001823 0.000004589 7 6 -0.000017748 0.000002719 -0.000029128 8 1 -0.000002706 0.000001140 -0.000003789 9 1 0.000003630 -0.000011303 0.000029815 10 6 0.000004949 -0.000010178 -0.000018148 11 1 -0.000005106 -0.000006613 0.000003244 12 1 -0.000006905 0.000002316 0.000005819 13 6 0.000003148 0.000013698 0.000016478 14 1 -0.000007658 -0.000001596 -0.000003066 15 1 -0.000001660 -0.000016939 0.000000118 16 6 -0.000014646 -0.000005983 -0.000001187 17 1 -0.000001851 -0.000004705 0.000000380 18 1 -0.000000174 -0.000004055 -0.000000180 19 6 0.000014207 0.000010434 -0.000009140 20 1 -0.000002651 -0.000009146 0.000005466 21 1 -0.000012930 -0.000003651 0.000001269 22 6 0.000002354 -0.000002509 0.000006583 23 1 0.000002812 0.000002014 -0.000001338 24 1 0.000001829 0.000002356 0.000001534 25 6 -0.000001404 -0.000003852 -0.000006352 26 1 0.000001057 0.000003383 0.000001793 27 1 0.000000445 -0.000000329 0.000000521 28 6 -0.000298204 -0.000115422 0.000689162 29 1 0.000000332 -0.000000368 0.000000691 30 1 -0.000000372 0.000001141 -0.000000148 31 6 0.000342441 -0.000679061 -0.001269186 32 6 0.000332331 0.000611070 -0.001087087 33 6 -0.000346636 -0.000322554 0.000320353 34 6 -0.000339531 0.000009986 0.000785881 35 1 0.000049432 -0.000187109 0.000347054 36 6 0.001225884 0.000720274 -0.001604654 37 1 -0.000427611 -0.000092431 0.000950257 38 6 0.001195661 0.001015394 -0.000679059 39 1 -0.000302737 -0.000263359 0.000554170 40 1 -0.000940177 -0.000316125 0.000163157 ------------------------------------------------------------------- Cartesian Forces: Max 0.001604654 RMS 0.000373959 Leave Link 716 at Fri Sep 25 14:48:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001294750 RMS 0.000469895 Search for a local minimum. Step number 7 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46990D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.15D-06 DEPred=-4.67D-06 R= 1.74D+00 SS= 1.41D+00 RLast= 7.01D-03 DXNew= 1.4270D+00 2.1022D-02 Trust test= 1.74D+00 RLast= 7.01D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01683 0.01886 0.02191 0.02209 0.02378 Eigenvalues --- 0.02430 0.03009 0.03661 0.07595 0.14583 Eigenvalues --- 0.15915 0.15978 0.20512 0.21356 0.23053 Eigenvalues --- 0.24285 0.26216 0.27677 0.29512 0.30592 Eigenvalues --- 0.31573 0.37186 0.37238 0.39839 0.40689 Eigenvalues --- 0.42228 0.44404 0.46428 0.48926 0.61669 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.39798243D-05. DIIS coeffs: 3.73561 -2.49237 -0.24323 Iteration 1 RMS(Cart)= 0.00451064 RMS(Int)= 0.00002116 Iteration 2 RMS(Cart)= 0.00002033 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000697 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87649 -0.00022 0.00045 0.00003 0.00048 2.87697 R2 2.88249 -0.00009 0.00015 0.00022 0.00037 2.88286 R3 2.64525 -0.00063 -0.00117 0.00111 -0.00006 2.64518 R4 2.64243 0.00031 -0.00056 -0.00132 -0.00188 2.64055 R5 2.63838 -0.00059 -0.00096 0.00000 -0.00096 2.63743 R6 2.05371 0.00025 -0.00104 -0.00054 -0.00158 2.05213 R7 2.63758 -0.00040 0.00012 0.00141 0.00153 2.63911 R8 2.05420 0.00005 -0.00080 -0.00018 -0.00097 2.05322 R9 4.05164 0.00039 0.00470 0.00402 0.00871 4.06035 R10 2.64310 -0.00006 0.00054 0.00006 0.00060 2.64371 R11 2.05387 0.00011 -0.00119 -0.00030 -0.00149 2.05238 R12 2.64283 -0.00037 -0.00208 -0.00001 -0.00209 2.64074 R13 2.05324 0.00011 -0.00022 0.00031 0.00009 2.05333 A1 2.08907 -0.00004 -0.00077 0.00013 -0.00064 2.08844 A2 2.09395 -0.00004 -0.00015 -0.00012 -0.00028 2.09368 A3 2.08067 0.00025 0.00131 0.00048 0.00178 2.08246 A4 2.10036 -0.00012 -0.00160 0.00007 -0.00154 2.09882 A5 2.09846 0.00009 0.00030 -0.00016 0.00014 2.09859 A6 2.08062 0.00010 0.00134 0.00057 0.00191 2.08253 A7 2.09860 -0.00010 -0.00015 -0.00038 -0.00054 2.09806 A8 2.10267 -0.00005 0.00129 0.00058 0.00187 2.10454 A9 2.07858 0.00018 -0.00082 -0.00004 -0.00087 2.07771 A10 2.09716 -0.00010 0.00007 -0.00044 -0.00039 2.09677 A11 2.08091 0.00001 0.00090 0.00102 0.00190 2.08281 A12 2.10231 0.00011 -0.00029 -0.00068 -0.00098 2.10132 A13 2.09987 -0.00033 -0.00140 -0.00008 -0.00149 2.09838 A14 2.07610 0.00056 0.00408 0.00214 0.00622 2.08233 A15 2.10231 -0.00013 -0.00268 -0.00157 -0.00426 2.09806 A16 2.09717 -0.00035 0.00074 -0.00037 0.00036 2.09753 A17 2.09090 0.00012 -0.00128 0.00003 -0.00126 2.08964 A18 2.08189 0.00040 0.00114 0.00036 0.00150 2.08338 D1 -2.83006 -0.00112 0.00504 -0.00598 -0.00094 -2.83100 D2 0.21787 -0.00026 0.00566 0.00003 0.00569 0.22355 D3 0.10073 -0.00021 0.00708 -0.00336 0.00372 0.10445 D4 -3.13453 0.00064 0.00769 0.00265 0.01035 -3.12418 D5 2.85458 0.00045 -0.00075 0.00105 0.00030 2.85488 D6 -0.19848 0.00005 -0.00491 -0.00110 -0.00602 -0.20449 D7 -0.07561 -0.00045 -0.00272 -0.00161 -0.00433 -0.07994 D8 -3.12867 -0.00085 -0.00688 -0.00376 -0.01065 -3.13931 D9 -0.02123 0.00064 -0.00590 0.00674 0.00084 -0.02039 D10 3.04030 0.00090 0.00349 0.00524 0.00873 3.04903 D11 -3.07011 -0.00021 -0.00646 0.00083 -0.00563 -3.07574 D12 -0.00858 0.00005 0.00293 -0.00067 0.00226 -0.00632 D13 -0.02905 0.00070 -0.00294 0.00328 0.00035 -0.02870 D14 -3.06496 -0.00042 -0.00268 -0.00201 -0.00471 -3.06967 D15 3.02522 0.00108 0.00127 0.00543 0.00670 3.03193 D16 -0.01069 -0.00003 0.00153 0.00014 0.00165 -0.00904 D17 2.88377 0.00067 0.00391 -0.00490 -0.00100 2.88277 D18 -0.08342 -0.00042 0.00022 -0.00504 -0.00482 -0.08825 D19 -0.17677 0.00041 -0.00565 -0.00346 -0.00911 -0.18588 D20 3.13922 -0.00067 -0.00934 -0.00359 -0.01293 3.12629 D21 -2.85923 -0.00129 0.00025 -0.00002 0.00024 -2.85900 D22 0.10860 -0.00027 0.00413 0.00008 0.00421 0.11280 D23 0.17508 -0.00012 0.00040 0.00558 0.00598 0.18106 D24 -3.14028 0.00091 0.00428 0.00568 0.00995 -3.13033 Item Value Threshold Converged? Maximum Force 0.001295 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.011451 0.001800 NO RMS Displacement 0.004513 0.001200 NO Maximum MM Force 0.000030 0.000450 YES RMS MM Force 0.000008 0.000300 YES Predicted change in Energy=-3.107694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NRF= 0 NRA= 0 NVA= 28 HaveQM=F NVQ= 0 Convergence limit is 0.300E-04 MaxStp= 5000 StMxLn= 1.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00004500 0.00003000 0.00018000 0.00012000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00124576 0.00021250 0.00124576 0.00021250 0.0328292 ---- 2 0 0 F F 1.45D+00 0.00124576 0.00021250 0.00180752 0.00030833 0.0328262 ---- 3 0 0 F T 4.41D+00 0.00041666 0.00010571 0.00268480 0.00052083 0.0328246 ---- 4 0 0 T F 4.53D-01 0.00041666 0.00010571 0.00121662 0.00023602 0.0328250 ---- 5 0 0 F T 3.80D+00 0.00018936 0.00005397 0.00077898 0.00023602 0.0328236 ---- 6 0 0 F F -1.64D-01 0.00018936 0.00005397 0.00012782 0.00003873 0.0328233 --++ 7 0 0 F T 2.42D+00 0.00018660 0.00005363 0.00072079 0.00019729 0.0328233 ---- 8 0 0 F F 1.19D+00 0.00018660 0.00005363 0.00085987 0.00023536 0.0328228 ---- 9 0 0 F T 5.26D+00 0.00018797 0.00004842 0.00140137 0.00043265 0.0328226 ---- 10 0 0 T F 3.92D-01 0.00018797 0.00004842 0.00054932 0.00016959 0.0328229 ---- 11 0 0 F T 5.35D+00 0.00010451 0.00002419 0.00070221 0.00016959 0.0328224 -+-- 12 0 0 T F 4.96D-01 0.00010451 0.00002419 0.00034804 0.00008406 0.0328224 -+-+ 13 0 0 F T 3.03D+00 0.00006370 0.00001922 0.00028598 0.00008406 0.0328223 -+-+ 14 0 0 F F 1.00D+00 0.00006370 0.00001922 0.00028621 0.00008412 0.0328223 -+-+ 15 0 0 F T 3.97D+00 0.00006518 0.00002196 0.00064068 0.00016818 0.0328223 -+-- 16 0 0 F F -2.71D-01 0.00006518 0.00002196 0.00017333 0.00004550 0.0328222 -+++ 17 0 0 F T 3.63D+00 0.00005351 0.00001803 0.00045402 0.00012268 0.0328222 -+-- 18 0 0 F T 4.33D+00 0.00006282 0.00001501 0.00037652 0.00012268 0.0328221 -+-- 19 0 0 F T 3.33D+00 0.00006071 0.00001598 0.00038230 0.00012268 0.0328221 -+-- 20 0 0 F F -2.91D-01 0.00006071 0.00001598 0.00011111 0.00003566 0.0328221 -+++ 21 0 0 F T 5.14D+00 0.00003723 0.00001162 0.00032576 0.00008703 0.0328221 ++-+ 22 0 0 F T 2.58D+00 0.00004825 0.00001509 0.00034794 0.00008703 0.0328221 -+-+ 23 0 0 F T 5.99D+00 0.00003740 0.00001132 0.00030869 0.00008703 0.0328220 ++-+ 24 0 0 F T 2.36D+00 0.00005145 0.00001596 0.00035249 0.00008703 0.0328220 -+-+ 25 0 0 F F -3.27D-01 0.00005145 0.00001596 0.00011539 0.00002849 0.0328220 -+++ 26 0 0 F T 2.98D+00 0.00005086 0.00001775 0.00014493 0.00005854 0.0328220 -+++ 27 0 0 F T 3.87D+00 0.00003534 0.00001174 0.00018852 0.00005854 0.0328220 ++-+ 28 0 0 F T 2.52D+00 0.00006064 0.00001575 0.00020115 0.00005854 0.0328220 -+-+ 29 0 0 F T 4.99D+00 0.00004241 0.00001137 0.00021623 0.00005854 0.0328219 ++-+ 30 0 0 T T 1.00D+00 0.00006598 0.00002151 0.00006598 0.00002151 0.0328220 -+++ 31 0 0 T F 5.00D-01 0.00006598 0.00002151 0.00003299 0.00001075 0.0328220 -+++ 32 0 0 T F 5.00D-01 0.00006598 0.00002151 0.00001649 0.00000538 0.0328220 -+++ 33 0 0 T F 5.00D-01 0.00006598 0.00002151 0.00000825 0.00000269 0.0328220 -+++ 34 0 0 T F 5.00D-01 0.00006598 0.00002151 0.00000412 0.00000134 0.0328220 -+++ 35 0 0 T F 5.00D-01 0.00006598 0.00002151 0.00000206 0.00000067 0.0328219 -+++ 36 0 0 T F 5.00D-01 0.00006598 0.00002151 0.00000103 0.00000034 0.0328219 -+++ 37 0 0 T F 5.00D-01 0.00006598 0.00002151 0.00000052 0.00000017 0.0328219 -+++ 38 0 0 T T 1.00D+00 0.00004266 0.00001146 0.00002285 0.00000746 0.0328219 ++++ 39 0 0 F F 4.50D+00 0.00004266 0.00001146 0.00010287 0.00003358 0.0328219 ++++ 40 0 0 F T 4.35D+00 0.00003064 0.00001030 0.00011522 0.00004104 0.0328219 ==== Largest displacement in micro-iterations: 4.29D-03 Leave Link 103 at Fri Sep 25 14:48:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 -0.002752 0.880594 1.353348 2 1 20001034 0.130483 -0.197045 1.249080 3 1 20001034 -1.036600 1.052833 1.655084 4 6 20001001 0.214088 1.535762 -0.025989 5 1 20001034 -0.002679 2.602563 0.040762 6 1 20001034 -0.521455 1.101321 -0.704190 7 6 20001001 1.606011 1.340638 -0.666994 8 1 20001034 1.910960 0.298548 -0.561710 9 1 20001034 1.503512 1.551986 -1.732317 10 6 20001001 2.710885 2.260274 -0.109942 11 1 20001034 2.941407 1.957748 0.905289 12 1 20001034 2.355916 3.291756 -0.107172 13 6 20001001 4.006820 2.179634 -0.932829 14 1 20001034 3.776233 2.448928 -1.964504 15 1 20001034 4.367416 1.149968 -0.928849 16 6 20001001 5.139427 3.108192 -0.443211 17 1 20001034 5.952970 3.023726 -1.164885 18 1 20001034 4.799521 4.144870 -0.458378 19 6 20001001 5.715018 2.760769 0.945664 20 1 20001034 5.561125 1.696970 1.132486 21 1 20001034 6.789896 2.946550 0.937904 22 6 20001001 5.098979 3.593674 2.085249 23 1 20001034 5.474989 4.616108 2.030973 24 1 20001034 4.025506 3.644313 1.932133 25 6 20001001 5.416089 3.010958 3.481642 26 1 20001034 5.640695 1.947462 3.393892 27 1 20001034 6.305294 3.502116 3.878594 28 6 20001001 4.256622 3.165575 4.484713 29 1 20001034 4.547617 2.708835 5.431365 30 1 20001034 4.085799 4.228020 4.663775 31 6 20001003 2.965726 2.512430 4.000703 32 6 20001003 2.936603 1.134841 3.754209 33 6 20001003 1.900777 3.307383 3.568919 34 6 20001003 1.918218 0.580931 2.977060 35 1 20001033 3.748514 0.500555 4.097358 36 6 20001003 0.866339 2.747744 2.815845 37 1 20001033 1.903109 4.379130 3.747464 38 6 20001003 0.906378 1.396995 2.459960 39 1 20001033 1.956910 -0.474264 2.722848 40 1 20001033 0.080417 3.391581 2.430555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090838 0.000000 3 H 1.090667 1.757588 0.000000 4 C 1.542347 2.153000 2.150220 0.000000 5 H 2.165193 3.052142 2.465095 1.090646 0.000000 6 H 2.133363 2.434346 2.415347 1.090743 1.754369 7 C 2.623269 2.865832 3.529628 1.544802 2.163622 8 H 2.769209 2.587407 3.764470 2.167273 3.055074 9 H 3.498703 3.719281 4.263310 2.138793 2.552671 10 C 3.377655 3.813637 4.314727 2.601146 2.739215 11 H 3.166873 3.558457 4.147964 2.912666 3.135416 12 H 3.675613 4.354734 4.430292 2.770837 2.461675 13 C 4.794869 5.043344 5.779538 3.952436 4.147629 14 H 5.267688 5.533515 6.181736 4.156993 4.280755 15 H 4.937545 4.950700 5.990788 4.267802 4.706157 16 C 5.884880 6.235219 6.838907 5.187058 5.189522 17 H 6.812131 7.078273 7.790426 6.037043 6.091035 18 H 6.082736 6.600573 6.934532 5.293449 5.068429 19 C 6.032757 6.326750 7.000334 5.718828 5.791022 20 H 5.627786 5.752631 6.649662 5.473469 5.741766 21 H 7.112020 7.370672 8.084216 6.794164 6.860194 22 C 5.824443 6.305131 6.654791 5.705654 5.584723 23 H 6.664750 7.234746 7.432296 6.434027 6.166048 24 H 4.919349 5.513057 5.693632 4.775682 4.570426 25 C 6.199348 6.573678 6.986255 6.445191 6.431911 26 H 6.095123 6.289799 6.957736 6.427530 6.596992 27 H 7.282904 7.663317 8.052726 7.497673 7.438324 28 C 5.759241 6.229090 6.363072 6.272543 6.181207 29 H 6.377974 6.741418 6.941623 7.066702 7.055146 30 H 6.235418 6.847325 6.735949 6.650735 6.382007 31 C 4.299214 4.790750 4.863226 4.973896 4.949817 32 C 3.803759 3.990476 4.494374 4.675759 4.958152 33 C 3.797563 4.560330 4.168206 4.348209 4.070357 34 C 2.533054 2.605217 3.271279 3.582466 4.049529 35 H 4.663262 4.657196 5.400651 5.528635 5.911502 36 C 2.525959 3.415848 2.800226 3.157586 2.911590 37 H 4.647994 5.506859 4.907565 5.017617 4.530768 38 C 1.522425 2.146906 2.131065 2.584272 2.851719 39 H 2.747989 2.363192 3.526081 3.825406 4.527741 40 H 2.733559 3.778441 2.705332 3.081645 2.518048 6 7 8 9 10 6 H 0.000000 7 C 2.141207 0.000000 8 H 2.565422 1.090885 0.000000 9 H 2.315304 1.090912 1.762794 0.000000 10 C 3.484870 1.541682 2.166182 2.142784 0.000000 11 H 3.913477 2.153179 2.442714 3.031361 1.084139 12 H 3.665201 2.163936 3.060047 2.528733 1.090855 13 C 4.660505 2.557042 2.840571 2.701791 1.537236 14 H 4.677024 2.760743 3.173516 2.454317 2.147081 15 H 4.894272 2.780338 2.625621 3.001521 2.155803 16 C 6.011757 3.957190 4.281488 4.159741 2.593810 17 H 6.769494 4.687935 4.912053 4.720771 3.493835 18 H 6.134851 4.255084 4.811305 4.382881 2.834698 19 C 6.661035 4.636958 4.775518 5.135127 3.223293 20 H 6.381689 4.359819 4.260234 4.969139 3.159875 21 H 7.717331 5.659268 5.750198 6.084468 4.267000 22 C 6.751449 4.985161 5.294120 5.627582 3.507109 23 H 7.469417 5.742536 6.169736 6.270872 4.215892 24 H 5.838823 4.232769 4.678109 4.915941 2.795329 25 C 7.511480 5.875188 5.999316 6.679987 4.558632 26 H 7.448646 5.756536 5.681253 6.599296 4.578045 27 H 8.565642 6.886045 7.020635 7.638222 5.510932 28 C 7.349550 6.074225 6.260061 6.988186 4.931503 29 H 8.119398 6.907603 6.976990 7.869130 5.854987 30 H 7.734215 6.550070 6.890310 7.398605 5.343294 31 C 6.023926 5.000931 5.179712 5.994001 4.126249 32 C 5.642394 4.621673 4.514254 5.685924 4.031031 33 C 5.384550 4.679523 5.110312 5.598423 3.909825 34 C 4.446843 3.735472 3.550026 4.826299 3.602512 35 H 6.453558 5.291040 5.012417 6.334876 4.677035 36 C 4.126419 3.828476 4.300892 4.745693 3.492879 37 H 6.036536 5.367322 5.934661 6.179031 4.474554 38 C 3.483960 3.204762 3.368421 4.237426 3.256668 39 H 4.513242 3.861091 3.374562 4.915257 4.008849 40 H 3.928634 4.016045 4.676686 4.768523 3.827968 11 12 13 14 15 11 H 0.000000 12 H 1.774107 0.000000 13 C 2.136122 2.154996 0.000000 14 H 3.028845 2.485426 1.090891 0.000000 15 H 2.459690 3.050990 1.090989 1.763342 0.000000 16 C 2.823697 2.809724 1.544262 2.146453 2.160205 17 H 3.806763 3.758908 2.133973 2.389136 2.465900 18 H 3.177370 2.611964 2.171551 2.488324 3.062270 19 C 2.887801 3.560053 2.604688 3.510729 2.815051 20 H 2.642451 3.788596 2.629517 3.652757 2.444025 21 H 3.973621 4.568536 3.439959 4.213522 3.546954 22 C 2.953587 3.524522 3.507294 4.411417 3.948629 23 H 3.840974 4.006768 4.108048 4.852451 4.690565 24 H 2.252594 2.659058 3.217708 4.083487 3.811021 25 C 3.724365 4.724731 4.707939 5.715375 4.900554 26 H 3.671431 4.985414 4.630764 5.695621 4.576389 27 H 4.747773 5.614995 5.493791 6.453461 5.692054 28 C 4.000114 4.971318 5.512190 6.506670 5.777681 29 H 4.861009 5.984876 6.409016 7.440528 6.550944 30 H 4.537619 5.160525 5.960210 6.869868 6.389926 31 C 3.144814 4.225382 5.053155 6.020353 5.302974 32 C 2.965391 4.460913 4.919886 5.927519 4.896784 33 C 3.162175 3.704192 5.096369 5.905341 5.564951 34 C 2.689753 4.129484 4.712254 5.600061 4.645266 35 H 3.600574 5.235284 5.309313 6.367346 5.105638 36 C 2.929202 3.325480 4.923203 5.604330 5.369652 37 H 3.875450 4.030588 5.582878 6.313546 6.194208 38 C 2.621600 3.504489 4.662218 5.377593 4.850138 39 H 3.191776 4.727697 4.960774 5.816034 4.667287 40 H 3.545078 3.409974 5.310161 5.819295 5.889719 16 17 18 19 20 16 C 0.000000 17 H 1.090780 0.000000 18 H 1.091086 1.756861 0.000000 19 C 1.543043 2.140137 2.173754 0.000000 20 H 2.156895 2.681742 3.017136 1.090988 0.000000 21 H 2.158160 2.264536 2.710566 1.090842 1.763290 22 C 2.574963 3.408447 2.619834 1.540093 2.172285 23 H 2.916847 3.602451 2.622059 2.162820 3.055498 24 H 2.677779 3.700238 2.562070 2.146677 2.605707 25 C 3.935793 4.677458 4.146043 2.565762 2.695577 26 H 4.040040 4.694498 4.513997 2.580855 2.276628 27 H 4.493597 5.078353 4.635711 3.082223 3.369488 28 C 5.006702 5.900480 5.068324 3.849110 3.885351 29 H 5.917800 6.751643 6.067514 4.635411 4.531162 30 H 5.333427 6.237782 5.172308 4.316425 4.588333 31 C 4.982798 5.989019 5.090292 4.117468 3.953194 32 C 5.134674 6.071560 5.502420 4.272137 3.752004 33 C 5.160011 6.237759 5.032219 4.661405 4.682712 34 C 5.334930 6.277115 5.727635 4.826381 4.233056 35 H 5.417672 6.238367 5.927933 4.348435 3.675246 36 C 5.386153 6.464997 5.304943 5.196868 5.096944 37 H 5.445254 6.509199 5.112063 4.999983 5.235760 38 C 5.410665 6.422915 5.587851 5.222642 4.849623 39 H 5.743372 6.581709 6.287848 5.267561 4.498208 40 H 5.825154 6.895606 5.584203 5.861021 5.881739 21 22 23 24 25 21 H 0.000000 22 C 2.143448 0.000000 23 H 2.389813 1.090734 0.000000 24 H 3.019473 1.085520 1.747901 0.000000 25 C 2.891729 1.545973 2.164351 2.176198 0.000000 26 H 2.889761 2.171640 3.001113 2.761319 1.090491 27 H 3.031691 2.163254 2.311728 3.001060 1.090639 28 C 4.364092 2.578810 3.099887 2.607349 1.540915 29 H 5.027476 3.504773 4.007539 3.659555 2.155676 30 H 4.778747 2.842134 3.002017 2.793961 2.156003 31 C 4.918686 3.064119 3.821217 2.585203 2.553866 32 C 5.105069 3.675208 4.640277 3.286810 3.121211 33 C 5.563805 3.537194 4.105245 2.703158 3.528867 34 C 5.786843 4.470927 5.461534 3.862233 4.288908 35 H 5.021459 3.929342 4.918175 3.827289 3.076042 36 C 6.217291 4.377740 5.034527 3.400752 4.605734 37 H 5.816064 3.686935 3.969991 2.887898 3.779363 38 C 6.271647 4.748021 5.605259 3.880464 4.897571 39 H 6.184315 5.179503 6.226352 4.676216 4.968748 40 H 6.887901 5.034486 5.546219 3.984473 5.451518 26 27 28 29 30 26 H 0.000000 27 H 1.758857 0.000000 28 C 2.142276 2.162798 0.000000 29 H 2.434297 2.475847 1.090614 0.000000 30 H 3.038297 2.463656 1.090886 1.763630 0.000000 31 C 2.800512 3.485269 1.525542 2.141903 2.153480 32 C 2.846453 4.119168 2.529816 2.808145 3.422823 33 C 3.983341 4.419682 2.531560 3.291311 2.611629 34 C 3.987228 5.347197 3.797570 4.179154 4.565597 35 H 2.483698 3.948969 2.740539 2.700860 3.785312 36 C 4.875353 5.592919 3.801805 4.516001 3.996371 37 H 4.472983 4.490610 2.748686 3.552299 2.372045 38 C 4.856851 5.965932 4.295537 4.879426 4.793769 39 H 4.459297 6.004647 4.652018 4.917311 5.514602 40 H 5.824963 6.392037 4.659542 5.424655 4.661544 31 32 33 34 35 31 C 0.000000 32 C 1.399771 0.000000 33 C 1.397321 2.413961 0.000000 34 C 2.424007 1.395667 2.790008 0.000000 35 H 2.160958 1.085941 3.401715 2.147443 0.000000 36 C 2.422124 2.787109 1.396559 2.414026 3.872863 37 H 2.162835 3.404933 1.086520 3.875574 4.309442 38 C 2.803390 2.421904 2.422437 1.398990 3.400355 39 H 3.401612 2.147725 3.875544 1.086073 2.459551 40 H 3.400482 3.873336 2.148644 3.402343 4.958951 36 37 38 39 40 36 C 0.000000 37 H 2.145746 0.000000 38 C 1.397419 3.397686 0.000000 39 H 3.402841 4.960662 2.162021 0.000000 40 H 1.086576 2.455954 2.159039 4.307135 0.000000 Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 3.150930 -0.744227 0.245910 2 1 20001034 3.444981 -0.653513 1.292443 3 1 20001034 3.882077 -1.389439 -0.242638 4 6 20001001 3.225831 0.651685 -0.405744 5 1 20001034 3.021397 0.565234 -1.473565 6 1 20001034 4.255743 0.996048 -0.303694 7 6 20001001 2.312101 1.740861 0.198576 8 1 20001034 2.370310 1.700150 1.287146 9 1 20001034 2.706338 2.706720 -0.120456 10 6 20001001 0.836636 1.667056 -0.242263 11 1 20001034 0.380540 0.789419 0.201681 12 1 20001034 0.787164 1.588558 -1.329165 13 6 20001001 0.031262 2.896784 0.207443 14 1 20001034 0.504748 3.788034 -0.206717 15 1 20001034 0.072820 2.971118 1.295103 16 6 20001001 -1.447428 2.896235 -0.237778 17 1 20001034 -1.868475 3.857513 0.059652 18 1 20001034 -1.505409 2.840138 -1.325877 19 6 20001001 -2.320370 1.792814 0.395796 20 1 20001034 -1.885113 1.509566 1.355263 21 1 20001034 -3.315380 2.197129 0.586637 22 6 20001001 -2.478130 0.551384 -0.501896 23 1 20001034 -3.139054 0.789215 -1.336353 24 1 20001034 -1.508983 0.309346 -0.926777 25 6 20001001 -3.047873 -0.664161 0.264835 26 1 20001034 -2.843933 -0.555158 1.330526 27 1 20001034 -4.130977 -0.688302 0.139154 28 6 20001001 -2.450593 -2.008735 -0.193200 29 1 20001034 -2.881515 -2.808484 0.410247 30 1 20001034 -2.733305 -2.183433 -1.232232 31 6 20001003 -0.931684 -2.056589 -0.059394 32 6 20001003 -0.342374 -1.907133 1.201453 33 6 20001003 -0.128422 -1.998416 -1.201275 34 6 20001003 1.009641 -1.578674 1.311249 35 1 20001033 -0.949973 -1.965910 2.099584 36 6 20001003 1.230966 -1.698458 -1.089624 37 1 20001033 -0.564550 -2.109706 -2.190179 38 6 20001003 1.789774 -1.420823 0.160749 39 1 20001033 1.431287 -1.381281 2.292476 40 1 20001033 1.827657 -1.590579 -1.991272 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6117402 0.4989259 0.3156944 Leave Link 202 at Fri Sep 25 14:48:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri Sep 25 14:48:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 40 primitive gaussians, 40 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 242.5464734201 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:48:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 1518.192317886 Non-bonded pair -1518.180564017 Harmonic stretch I 0.001566265 Harmonic bend I 0.005570290 Amber torsion 0.013579130 Improper torsion 0.000352381 Energy per function class: Coulomb 0.003145836 Vanderwaals 0.008608033 Stretching 0.001566265 Bending 0.005570290 Torsion 0.013579130 Out-of-plane 0.000352381 Energy= 0.032821934733 NIter= 0. Dipole moment= -0.049073 0.203560 -0.047310 Leave Link 402 at Fri Sep 25 14:48:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-4.90729182D-02 2.03559542D-01-4.73102796D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.012361627 RMS 0.002763241 Leave Link 716 at Fri Sep 25 14:48:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri Sep 25 14:48:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.0139636214 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 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:48:15 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 744 NPtTot= 93780 NUsed= 99409 NTot= 99441 NSgBfM= 102 102 102 102 102 NAtAll= 12 12. Leave Link 302 at Fri Sep 25 14:48:16 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Sep 25 14:48:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri Sep 25 14:48:16 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 99036 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=14874583. IEnd= 149836 IEndB= 149836 NGot= 157286400 MDV= 143364052 LenX= 143364052 LenY= 143353207 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -232.242548253209 DIIS: error= 5.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.242548253209 IErMin= 1 ErrMin= 5.13D-04 ErrMax= 5.13D-04 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 1.54D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=7.65D-05 MaxDP=9.73D-04 OVMax= 2.84D-03 Cycle 2 Pass 1 IDiag 1: E= -232.242581980851 Delta-E= -0.000033727641 Rises=F Damp=F DIIS: error= 8.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -232.242581980851 IErMin= 2 ErrMin= 8.29D-05 ErrMax= 8.29D-05 EMaxC= 1.00D-01 BMatC= 5.32D-07 BMatP= 1.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-02 0.101D+01 Coeff: -0.560D-02 0.101D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=1.76D-04 DE=-3.37D-05 OVMax= 5.12D-04 Cycle 3 Pass 1 IDiag 1: E= -232.242582460690 Delta-E= -0.000000479839 Rises=F Damp=F DIIS: error= 5.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.242582460690 IErMin= 3 ErrMin= 5.57D-05 ErrMax= 5.57D-05 EMaxC= 1.00D-01 BMatC= 3.64D-07 BMatP= 5.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-01 0.462D+00 0.573D+00 Coeff: -0.344D-01 0.462D+00 0.573D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=8.76D-06 MaxDP=1.63D-04 DE=-4.80D-07 OVMax= 3.99D-04 Cycle 4 Pass 1 IDiag 1: E= -232.242582763732 Delta-E= -0.000000303042 Rises=F Damp=F DIIS: error= 3.53D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.242582763732 IErMin= 4 ErrMin= 3.53D-05 ErrMax= 3.53D-05 EMaxC= 1.00D-01 BMatC= 8.98D-08 BMatP= 3.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-01 0.195D+00 0.366D+00 0.460D+00 Coeff: -0.209D-01 0.195D+00 0.366D+00 0.460D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=5.52D-05 DE=-3.03D-07 OVMax= 1.62D-04 Cycle 5 Pass 1 IDiag 1: E= -232.242582867947 Delta-E= -0.000000104214 Rises=F Damp=F DIIS: error= 4.51D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.242582867947 IErMin= 5 ErrMin= 4.51D-06 ErrMax= 4.51D-06 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 8.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-02 0.263D-01 0.847D-01 0.183D+00 0.710D+00 Coeff: -0.422D-02 0.263D-01 0.847D-01 0.183D+00 0.710D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=6.81D-07 MaxDP=9.39D-06 DE=-1.04D-07 OVMax= 2.26D-05 Cycle 6 Pass 1 IDiag 1: E= -232.242582870579 Delta-E= -0.000000002633 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -232.242582870579 IErMin= 6 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 3.09D-10 BMatP= 2.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-03-0.817D-02 0.205D-02 0.384D-01 0.323D+00 0.644D+00 Coeff: 0.196D-03-0.817D-02 0.205D-02 0.384D-01 0.323D+00 0.644D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=2.89D-06 DE=-2.63D-09 OVMax= 7.45D-06 Cycle 7 Pass 1 IDiag 1: E= -232.242582870894 Delta-E= -0.000000000315 Rises=F Damp=F DIIS: error= 3.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -232.242582870894 IErMin= 7 ErrMin= 3.53D-07 ErrMax= 3.53D-07 EMaxC= 1.00D-01 BMatC= 2.13D-11 BMatP= 3.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D-03-0.565D-02-0.519D-02 0.462D-02 0.955D-01 0.286D+00 Coeff-Com: 0.624D+00 Coeff: 0.362D-03-0.565D-02-0.519D-02 0.462D-02 0.955D-01 0.286D+00 Coeff: 0.624D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=6.08D-08 MaxDP=1.38D-06 DE=-3.15D-10 OVMax= 3.22D-06 Cycle 8 Pass 1 IDiag 1: E= -232.242582870912 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -232.242582870912 IErMin= 8 ErrMin= 2.29D-07 ErrMax= 2.29D-07 EMaxC= 1.00D-01 BMatC= 3.93D-12 BMatP= 2.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-03-0.256D-02-0.319D-02-0.619D-03 0.270D-01 0.107D+00 Coeff-Com: 0.355D+00 0.517D+00 Coeff: 0.191D-03-0.256D-02-0.319D-02-0.619D-03 0.270D-01 0.107D+00 Coeff: 0.355D+00 0.517D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=4.68D-07 DE=-1.73D-11 OVMax= 1.04D-06 Cycle 9 Pass 1 IDiag 1: E= -232.242582870918 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 7.90D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -232.242582870918 IErMin= 9 ErrMin= 7.90D-08 ErrMax= 7.90D-08 EMaxC= 1.00D-01 BMatC= 2.71D-13 BMatP= 3.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.528D-04-0.621D-03-0.927D-03-0.619D-03 0.374D-02 0.214D-01 Coeff-Com: 0.995D-01 0.247D+00 0.631D+00 Coeff: 0.528D-04-0.621D-03-0.927D-03-0.619D-03 0.374D-02 0.214D-01 Coeff: 0.995D-01 0.247D+00 0.631D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=7.77D-09 MaxDP=1.41D-07 DE=-5.80D-12 OVMax= 4.17D-07 SCF Done: E(RB3LYP) = -232.242582871 A.U. after 9 cycles Convg = 0.7770D-08 -V/T = 2.0103 KE= 2.298770606596D+02 PE=-9.433183908039D+02 EE= 2.781847836519D+02 Leave Link 502 at Fri Sep 25 14:48:42 2009, MaxMem= 157286400 cpu: 25.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Sep 25 14:48:43 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Sep 25 14:48:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri Sep 25 14:48:49 2009, MaxMem= 157286400 cpu: 6.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.67455093D-02 1.38932077D-01-8.64047085D-03 ***** Axes restored to original set ***** Cartesian Forces: Max 0.013532905 RMS 0.002381097 Leave Link 716 at Fri Sep 25 14:48:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri Sep 25 14:48:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.0104061218 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:48:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 394.978352153 Non-bonded pair -394.969096908 Harmonic stretch I 0.000756922 Harmonic bend I 0.000084926 Amber torsion 0.006277625 Improper torsion 0.000352381 Energy per function class: Coulomb 0.003735713 Vanderwaals 0.005519532 Stretching 0.000756922 Bending 0.000084926 Torsion 0.006277625 Out-of-plane 0.000352381 Energy= 0.016727099061 NIter= 0. Dipole moment= -0.037769 0.155606 -0.044016 Leave Link 402 at Fri Sep 25 14:48:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-3.77689207D-02 1.55606298D-01-4.40156684D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.019960315 RMS 0.004348317 Leave Link 716 at Fri Sep 25 14:48:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.016727099061 ONIOM: gridpoint 2 method: high system: model energy: -232.242582870918 ONIOM: gridpoint 3 method: low system: real energy: 0.032821934733 ONIOM: extrapolated energy = -232.226488035246 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 9.63947524D-02 3.37852974D-02-1.61502136D-01 ONIOM: Dipole moment (Debye): X= 0.2450 Y= 0.0859 Z= -0.4105 Tot= 0.4857 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri Sep 25 14:48:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Rotating derivatives to standard orientation. Dipole =-3.80495068D-02 1.86885321D-01-1.19350821D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000415442 -0.000552732 0.000973607 2 1 -0.000006453 -0.000001216 0.000002921 3 1 0.000006200 0.000002687 -0.000000456 4 6 0.000004864 -0.000006502 0.000006992 5 1 -0.000001896 0.000000371 -0.000005019 6 1 -0.000000753 -0.000003427 -0.000004170 7 6 -0.000000929 0.000016367 0.000009954 8 1 0.000001876 -0.000007820 0.000002466 9 1 0.000001845 -0.000002492 -0.000005717 10 6 -0.000018115 0.000002171 -0.000015757 11 1 0.000003136 -0.000000109 0.000009927 12 1 0.000006355 -0.000005636 -0.000002583 13 6 -0.000011386 0.000030644 -0.000019313 14 1 0.000009299 -0.000006135 0.000017717 15 1 0.000009938 -0.000019272 0.000002673 16 6 -0.000006707 0.000001495 0.000005882 17 1 0.000009425 0.000001141 -0.000001324 18 1 0.000002171 -0.000002503 0.000002313 19 6 -0.000027466 -0.000017897 0.000012485 20 1 -0.000006555 0.000014631 0.000004095 21 1 0.000018081 -0.000005588 0.000003770 22 6 -0.000017270 -0.000030486 -0.000009446 23 1 0.000012895 0.000026646 -0.000002724 24 1 0.000010973 0.000008369 0.000002743 25 6 0.000007169 0.000012182 -0.000006159 26 1 0.000007603 0.000008334 0.000001942 27 1 -0.000002461 0.000012044 0.000005839 28 6 -0.000347868 -0.000178061 0.000599743 29 1 0.000001666 -0.000002460 -0.000000207 30 1 -0.000002850 0.000000958 0.000002174 31 6 0.001138483 -0.000534203 -0.000568548 32 6 -0.000333911 0.000922123 -0.001132966 33 6 -0.001710897 -0.000305948 -0.000223028 34 6 -0.000780200 0.000293138 0.000878508 35 1 0.000546555 -0.000506120 0.000279494 36 6 0.001545324 0.000851977 -0.001205950 37 1 -0.000113844 0.000269802 0.000837108 38 6 0.000915426 0.000200681 -0.000967858 39 1 0.000021835 -0.000714887 0.000197578 40 1 -0.000476117 0.000227734 0.000311293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001710897 RMS 0.000401697 Leave Link 716 at Fri Sep 25 14:48:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001230997 RMS 0.000459263 Search for a local minimum. Step number 8 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .45926D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.67D-05 DEPred=-3.11D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 3.33D-02 DXNew= 1.4270D+00 9.9882D-02 Trust test= 1.18D+00 RLast= 3.33D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01858 0.01916 0.02103 0.02213 0.02357 Eigenvalues --- 0.02444 0.03016 0.03755 0.07345 0.11623 Eigenvalues --- 0.15929 0.15989 0.16543 0.21307 0.22939 Eigenvalues --- 0.24304 0.24648 0.27506 0.28276 0.30485 Eigenvalues --- 0.31559 0.37111 0.37238 0.39204 0.39799 Eigenvalues --- 0.41905 0.44391 0.46116 0.48614 0.57675 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.34012944D-05. DIIS coeffs: 1.43623 0.19812 -0.77486 0.14051 Iteration 1 RMS(Cart)= 0.00350668 RMS(Int)= 0.00001638 Iteration 2 RMS(Cart)= 0.00001572 RMS(Int)= 0.00000997 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000997 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87697 -0.00027 0.00034 -0.00019 0.00014 2.87711 R2 2.88286 -0.00018 0.00002 -0.00021 -0.00019 2.88267 R3 2.64518 -0.00037 -0.00009 0.00002 -0.00007 2.64511 R4 2.64055 0.00085 -0.00117 0.00078 -0.00039 2.64016 R5 2.63743 -0.00033 -0.00049 -0.00014 -0.00064 2.63679 R6 2.05213 0.00079 -0.00086 0.00105 0.00019 2.05232 R7 2.63911 -0.00047 0.00079 -0.00039 0.00040 2.63951 R8 2.05322 0.00041 -0.00055 0.00053 -0.00002 2.05321 R9 4.06035 -0.00006 0.00444 0.00009 0.00453 4.06488 R10 2.64371 -0.00013 0.00031 0.00064 0.00095 2.64466 R11 2.05238 0.00065 -0.00082 0.00089 0.00007 2.05245 R12 2.64074 0.00062 -0.00115 0.00075 -0.00039 2.64035 R13 2.05333 0.00042 0.00001 0.00055 0.00057 2.05390 A1 2.08844 0.00006 -0.00025 0.00064 0.00039 2.08883 A2 2.09368 0.00011 -0.00062 0.00026 -0.00037 2.09331 A3 2.08246 -0.00005 0.00093 0.00029 0.00121 2.08367 A4 2.09882 0.00021 -0.00071 -0.00002 -0.00072 2.09809 A5 2.09859 -0.00004 0.00001 -0.00001 0.00000 2.09859 A6 2.08253 -0.00012 0.00100 -0.00009 0.00090 2.08343 A7 2.09806 -0.00007 -0.00020 -0.00042 -0.00062 2.09743 A8 2.10454 -0.00026 0.00090 -0.00095 -0.00006 2.10448 A9 2.07771 0.00035 -0.00037 0.00108 0.00070 2.07841 A10 2.09677 -0.00006 -0.00012 -0.00063 -0.00074 2.09603 A11 2.08281 -0.00015 0.00098 -0.00042 0.00055 2.08336 A12 2.10132 0.00021 -0.00054 0.00091 0.00036 2.10168 A13 2.09838 -0.00015 -0.00064 -0.00023 -0.00088 2.09751 A14 2.08233 0.00002 0.00320 -0.00001 0.00318 2.08551 A15 2.09806 0.00022 -0.00225 0.00067 -0.00160 2.09646 A16 2.09753 -0.00055 0.00026 -0.00003 0.00021 2.09774 A17 2.08964 0.00056 -0.00062 0.00071 0.00007 2.08970 A18 2.08338 0.00013 0.00068 0.00054 0.00122 2.08460 D1 -2.83100 -0.00101 -0.00051 -0.00239 -0.00290 -2.83390 D2 0.22355 -0.00031 0.00345 -0.00394 -0.00050 0.22306 D3 0.10445 -0.00031 -0.00025 0.00418 0.00393 0.10838 D4 -3.12418 0.00038 0.00371 0.00262 0.00634 -3.11785 D5 2.85488 0.00035 0.00072 -0.00292 -0.00221 2.85267 D6 -0.20449 0.00010 -0.00373 0.00127 -0.00247 -0.20696 D7 -0.07994 -0.00034 0.00041 -0.00955 -0.00915 -0.08909 D8 -3.13931 -0.00060 -0.00404 -0.00536 -0.00941 3.13446 D9 -0.02039 0.00062 0.00034 0.00239 0.00274 -0.01765 D10 3.04903 0.00072 0.00507 0.00030 0.00538 3.05441 D11 -3.07574 -0.00007 -0.00353 0.00393 0.00040 -3.07534 D12 -0.00632 0.00003 0.00120 0.00184 0.00304 -0.00328 D13 -0.02870 0.00071 -0.00069 0.00843 0.00774 -0.02096 D14 -3.06967 -0.00032 -0.00389 0.00338 -0.00053 -3.07020 D15 3.03193 0.00093 0.00375 0.00421 0.00797 3.03989 D16 -0.00904 -0.00009 0.00055 -0.00084 -0.00030 -0.00934 D17 2.88277 0.00067 0.00147 0.00468 0.00614 2.88891 D18 -0.08825 -0.00029 -0.00060 -0.00359 -0.00419 -0.09244 D19 -0.18588 0.00059 -0.00338 0.00685 0.00346 -0.18241 D20 3.12629 -0.00037 -0.00545 -0.00142 -0.00687 3.11942 D21 -2.85900 -0.00123 -0.00139 -0.00995 -0.01133 -2.87033 D22 0.11280 -0.00038 0.00076 -0.00179 -0.00103 0.11177 D23 0.18106 -0.00021 0.00218 -0.00490 -0.00274 0.17832 D24 -3.13033 0.00064 0.00433 0.00326 0.00757 -3.12276 Item Value Threshold Converged? Maximum Force 0.001231 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.014672 0.001800 NO RMS Displacement 0.003507 0.001200 NO Maximum MM Force 0.000031 0.000450 YES RMS MM Force 0.000010 0.000300 YES Predicted change in Energy=-2.933566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NRF= 0 NRA= 0 NVA= 28 HaveQM=F NVQ= 0 Convergence limit is 0.300E-04 MaxStp= 5000 StMxLn= 1.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00004500 0.00003000 0.00018000 0.00012000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00149553 0.00029289 0.00149553 0.00029289 0.0327894 ---- 2 0 0 F F 1.28D+00 0.00149553 0.00029289 0.00191064 0.00037419 0.0327838 ---- 3 0 0 F T 3.73D+00 0.00055852 0.00015753 0.00292613 0.00066708 0.0327812 ---- 4 0 0 F F -3.69D-01 0.00055852 0.00015753 0.00108112 0.00024647 0.0327796 ---- 5 0 0 F T 3.62D+00 0.00034013 0.00009572 0.00163801 0.00042061 0.0327787 ---- 6 0 0 F T 2.28D+00 0.00037605 0.00010789 0.00167501 0.00042061 0.0327774 ---- 7 0 0 F F 8.22D-01 0.00037605 0.00010789 0.00137633 0.00034561 0.0327759 ---- 8 0 0 F T 6.28D+00 0.00037192 0.00008353 0.00278514 0.00076622 0.0327755 ---- 9 0 0 T F 3.28D-01 0.00037192 0.00008353 0.00091216 0.00025094 0.0327774 ---- 10 0 0 F T 4.43D+00 0.00020181 0.00004424 0.00112186 0.00025094 0.0327749 ---- 11 0 0 F F -3.19D-01 0.00020181 0.00004424 0.00035800 0.00008008 0.0327747 ---+ 12 0 0 F T 3.00D+00 0.00013089 0.00003824 0.00079227 0.00017087 0.0327746 ---- 13 0 0 F F 8.61D-01 0.00013089 0.00003824 0.00068215 0.00014712 0.0327743 ---- 14 0 0 F T 3.13D+00 0.00019754 0.00004789 0.00144595 0.00031798 0.0327743 ---- 15 0 0 F T 4.33D+00 0.00014247 0.00003893 0.00103817 0.00031798 0.0327739 ---- 16 0 0 F F 1.79D-01 0.00014247 0.00003893 0.00018560 0.00005685 0.0327736 ---+ 17 0 0 F T 3.05D+00 0.00015394 0.00004673 0.00125510 0.00037483 0.0327736 ---- 18 0 0 F T 4.80D+00 0.00011090 0.00003812 0.00124047 0.00037483 0.0327733 ---- 19 0 0 F F -3.11D-01 0.00011090 0.00003812 0.00038629 0.00011672 0.0327731 ---+ 20 0 0 F T 3.77D+00 0.00009439 0.00003163 0.00080951 0.00025811 0.0327731 ---- 21 0 0 F F 2.90D-01 0.00009439 0.00003163 0.00023510 0.00007496 0.0327729 ---+ 22 0 0 F T 2.75D+00 0.00012377 0.00004167 0.00110662 0.00033307 0.0327729 ---- 23 0 0 F F 5.62D-01 0.00012377 0.00004167 0.00062175 0.00018713 0.0327726 ---- 24 0 0 F T 4.31D+00 0.00010627 0.00004037 0.00179779 0.00052020 0.0327726 ---- 25 0 0 F F 1.11D-01 0.00010627 0.00004037 0.00019912 0.00005762 0.0327722 ---+ 26 0 0 F T 4.64D+00 0.00013222 0.00003992 0.00191896 0.00057781 0.0327722 ---- 27 0 0 F F -3.19D-01 0.00013222 0.00003992 0.00061132 0.00018407 0.0327721 ---- 28 0 0 F T 4.03D+00 0.00009078 0.00003423 0.00129558 0.00039374 0.0327720 ---- 29 0 0 F T 4.13D+00 0.00011228 0.00003230 0.00125767 0.00039374 0.0327718 ---- 30 0 0 F F -1.91D-01 0.00011228 0.00003230 0.00024071 0.00007536 0.0327717 ---+ 31 0 0 F T 3.04D+00 0.00009953 0.00003382 0.00096992 0.00031838 0.0327717 ---- 32 0 0 F F 1.51D-01 0.00009953 0.00003382 0.00014608 0.00004795 0.0327715 --++ 33 0 0 F T 5.56D+00 0.00008775 0.00002504 0.00101372 0.00036633 0.0327715 -+-- 34 0 0 F F -1.59D-01 0.00008775 0.00002504 0.00016160 0.00005840 0.0327714 -+++ 35 0 0 F T 3.83D+00 0.00009672 0.00002686 0.00083625 0.00030793 0.0327714 -+-- 36 0 0 F T 4.22D+00 0.00005799 0.00002342 0.00091315 0.00030793 0.0327713 -+-- 37 0 0 F F -2.03D-01 0.00005799 0.00002342 0.00018522 0.00006246 0.0327712 -+-+ 38 0 0 F T 4.51D+00 0.00007295 0.00002234 0.00077820 0.00024547 0.0327712 -+-- 39 0 0 F T 3.14D+00 0.00007462 0.00002410 0.00084126 0.00024547 0.0327712 -+-- 40 0 0 F T 4.60D+00 0.00007632 0.00002276 0.00089100 0.00024547 0.0327711 -+-- 41 0 0 F T 3.15D+00 0.00007825 0.00002535 0.00095068 0.00024547 0.0327710 -+-- 42 0 0 F F 1.12D-01 0.00007825 0.00002535 0.00010637 0.00002746 0.0327709 -+++ 43 0 0 F T 4.57D+00 0.00010343 0.00002465 0.00108935 0.00027294 0.0327709 -+-- 44 0 0 F T 3.10D+00 0.00010990 0.00002740 0.00110880 0.00027294 0.0327708 -+-- 45 0 0 F F 2.05D-01 0.00010990 0.00002740 0.00022761 0.00005603 0.0327707 -+-+ 46 0 0 F T 5.33D+00 0.00009241 0.00002527 0.00127932 0.00032897 0.0327707 -+-- 47 0 0 F F -3.46D-01 0.00009241 0.00002527 0.00044261 0.00011381 0.0327706 -+-+ 48 0 0 F T 4.18D+00 0.00007874 0.00002136 0.00082161 0.00021515 0.0327706 -+-- 49 0 0 F T 3.10D+00 0.00009971 0.00002376 0.00079569 0.00021515 0.0327705 -+-- 50 0 0 F T 6.28D+00 0.00005220 0.00001667 0.00074701 0.00021515 0.0327705 -+-- 51 0 0 F F -4.84D-01 0.00005220 0.00001667 0.00036165 0.00010416 0.0327705 -+-+ 52 0 0 F T 3.32D+00 0.00004513 0.00001550 0.00041888 0.00011099 0.0327704 -+-+ 53 0 0 F T 5.04D+00 0.00003432 0.00001225 0.00041687 0.00011099 0.0327704 ++-+ 54 0 0 F F -3.15D-01 0.00003432 0.00001225 0.00013148 0.00003501 0.0327704 ++++ 55 0 0 F T 3.44D+00 0.00002769 0.00001055 0.00029988 0.00007598 0.0327704 ++-+ 56 0 0 F T 4.14D+00 0.00002721 0.00001009 0.00028197 0.00007598 0.0327704 ++-+ 57 0 0 F T 3.52D+00 0.00004496 0.00000956 0.00027447 0.00007598 0.0327703 ++-+ 58 0 0 F T 3.26D+00 0.00003883 0.00000983 0.00028013 0.00007598 0.0327703 ++-+ 59 0 0 F F 3.97D-01 0.00003883 0.00000983 0.00011123 0.00003017 0.0327703 ++++ 60 0 0 F T 3.15D+00 0.00003684 0.00001060 0.00042397 0.00010615 0.0327703 ++-+ 61 0 0 F F 2.83D-01 0.00003684 0.00001060 0.00011979 0.00002999 0.0327703 ++++ 62 0 0 F T 3.15D+00 0.00003567 0.00001264 0.00057406 0.00013614 0.0327703 ++-- 63 0 0 F F 2.83D-01 0.00003567 0.00001264 0.00016219 0.00003847 0.0327703 ++++ 64 0 0 F T 4.69D+00 0.00003772 0.00001144 0.00074992 0.00017461 0.0327703 ++-- 65 0 0 F F -1.47D-01 0.00003772 0.00001144 0.00011042 0.00002571 0.0327702 ++++ 66 0 0 F T 5.03D+00 0.00003516 0.00000991 0.00065562 0.00014890 0.0327702 ++-- 67 0 0 F F -4.03D-01 0.00003516 0.00000991 0.00026417 0.00006000 0.0327702 ++-+ 68 0 0 F T 4.41D+00 0.00002750 0.00000785 0.00039476 0.00008890 0.0327702 ++-+ 69 0 0 F T 4.76D+00 0.00003342 0.00000734 0.00037098 0.00008890 0.0327702 ++-+ 70 0 0 F F -3.55D-01 0.00003342 0.00000734 0.00013185 0.00003160 0.0327702 ++++ 71 0 0 F T 4.17D+00 0.00002466 0.00000580 0.00022278 0.00005730 0.0327702 ++-+ 72 0 0 F T 4.15D+00 0.00002051 0.00000578 0.00021161 0.00005730 0.0327702 ++-+ 73 0 0 F T 2.49D+00 0.00003410 0.00000677 0.00021166 0.00005730 0.0327702 ++-+ 74 0 0 F T 5.93D+00 0.00002892 0.00000640 0.00015722 0.00005730 0.0327702 ==== Largest displacement in micro-iterations: 2.19D-02 Leave Link 103 at Fri Sep 25 14:48:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 -0.005368 0.879743 1.355681 2 1 20001034 0.125025 -0.198636 1.255411 3 1 20001034 -1.037834 1.056252 1.659745 4 6 20001001 0.210582 1.529234 -0.026615 5 1 20001034 -0.008257 2.595894 0.035734 6 1 20001034 -0.523929 1.090593 -0.703220 7 6 20001001 1.603468 1.334756 -0.666240 8 1 20001034 1.910573 0.293729 -0.556635 9 1 20001034 1.500912 1.541424 -1.732468 10 6 20001001 2.706672 2.258994 -0.112925 11 1 20001034 2.938125 1.961375 0.903482 12 1 20001034 2.349775 3.289763 -0.114226 13 6 20001001 4.003186 2.177924 -0.934826 14 1 20001034 3.773520 2.446857 -1.966770 15 1 20001034 4.363906 1.148263 -0.930136 16 6 20001001 5.135285 3.106544 -0.444013 17 1 20001034 5.949421 3.022747 -1.165135 18 1 20001034 4.795091 4.143128 -0.458896 19 6 20001001 5.709895 2.758350 0.945170 20 1 20001034 5.550972 1.695631 1.133812 21 1 20001034 6.785697 2.938872 0.936613 22 6 20001001 5.098521 3.595722 2.084014 23 1 20001034 5.477840 4.616841 2.026792 24 1 20001034 4.024913 3.649526 1.932407 25 6 20001001 5.416681 3.015038 3.481234 26 1 20001034 5.645001 1.952260 3.394337 27 1 20001034 6.304054 3.509407 3.878340 28 6 20001001 4.256593 3.166058 4.484170 29 1 20001034 4.547560 2.707592 5.429998 30 1 20001034 4.084389 4.227926 4.665352 31 6 20001003 2.967025 2.512542 3.997439 32 6 20001003 2.937785 1.134684 3.752680 33 6 20001003 1.900819 3.307592 3.569617 34 6 20001003 1.919149 0.580927 2.976357 35 1 20001033 3.748664 0.500387 4.098553 36 6 20001003 0.868767 2.749457 2.811777 37 1 20001033 1.900360 4.378129 3.755228 38 6 20001003 0.909657 1.398853 2.456256 39 1 20001033 1.953960 -0.475585 2.726954 40 1 20001033 0.079450 3.390708 2.428268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090852 0.000000 3 H 1.090686 1.757974 0.000000 4 C 1.542471 2.153240 2.150829 0.000000 5 H 2.165050 3.052011 2.463318 1.090661 0.000000 6 H 2.133644 2.432999 2.418446 1.090736 1.754395 7 C 2.623653 2.868767 3.530474 1.545015 2.163537 8 H 2.769692 2.591161 3.766548 2.167340 3.054959 9 H 3.499053 3.721330 4.264708 2.138933 2.552653 10 C 3.378505 3.818009 4.313962 2.602012 2.739788 11 H 3.168369 3.564132 4.147220 2.913987 3.136362 12 H 3.676346 4.358250 4.428480 2.771874 2.462571 13 C 4.795852 5.048297 5.779431 3.953415 4.148296 14 H 5.270154 5.540090 6.183407 4.159418 4.281830 15 H 4.938382 4.955690 5.991223 4.267504 4.705778 16 C 5.884203 6.238186 6.836438 5.187950 5.191044 17 H 6.812231 7.082368 7.789017 6.038301 6.092472 18 H 6.081675 6.602975 6.931122 5.295001 5.070576 19 C 6.030084 6.326989 6.995685 5.718177 5.792299 20 H 5.620304 5.748386 6.640616 5.467545 5.737707 21 H 7.108740 7.369541 8.079283 6.793160 6.861998 22 C 5.827237 6.310262 6.654605 5.711137 5.592342 23 H 6.669472 7.241303 7.434145 6.441569 6.176228 24 H 4.924173 5.520490 5.694806 4.783569 4.579735 25 C 6.202909 6.579029 6.986804 6.451054 6.440272 26 H 6.101891 6.298531 6.962178 6.435431 6.607102 27 H 7.286134 7.668751 8.052543 7.503344 7.446166 28 C 5.760120 6.230241 6.360787 6.276670 6.188910 29 H 6.377322 6.740338 6.938181 7.069125 7.061588 30 H 6.236214 6.848264 6.732782 6.656116 6.391138 31 C 4.298841 4.790216 4.860503 4.975730 4.955235 32 C 3.804306 3.990704 4.493559 4.677219 4.962860 33 C 3.798619 4.560990 4.165552 4.353429 4.079144 34 C 2.533702 2.605428 3.271566 3.582783 4.052437 35 H 4.664763 4.658632 5.400679 5.531145 5.917103 36 C 2.525897 3.415652 2.798079 3.158896 2.915332 37 H 4.650627 5.508873 4.904987 5.027315 4.544647 38 C 1.522501 2.147009 2.131789 2.582703 2.852087 39 H 2.748866 2.363714 3.526512 3.826331 4.530666 40 H 2.731772 3.776382 2.699746 3.083623 2.522625 6 7 8 9 10 6 H 0.000000 7 C 2.141681 0.000000 8 H 2.565790 1.090901 0.000000 9 H 2.315725 1.090905 1.762711 0.000000 10 C 3.485741 1.541893 2.166315 2.142822 0.000000 11 H 3.914789 2.153599 2.443123 3.031530 1.084080 12 H 3.666257 2.164196 3.060204 2.529025 1.090807 13 C 4.661620 2.557678 2.841171 2.702358 1.537219 14 H 4.680179 2.763562 3.177265 2.457530 2.147137 15 H 4.893439 2.779288 2.624610 2.999175 2.155918 16 C 6.013148 3.957569 4.280582 4.161536 2.593477 17 H 6.771325 4.688872 4.912241 4.722861 3.493693 18 H 6.137559 4.256337 4.811224 4.386623 2.833928 19 C 6.660268 4.635301 4.771230 5.134803 3.223085 20 H 6.375357 4.353528 4.251523 4.964104 3.156228 21 H 7.715945 5.656662 5.743989 6.083240 4.266404 22 C 6.756944 4.989115 5.295206 5.632803 3.512026 23 H 7.477207 5.747631 6.171612 6.277434 4.221043 24 H 5.846934 4.239637 4.682643 4.924021 2.802628 25 C 7.516914 5.879242 6.000226 6.684870 4.564398 26 H 7.455745 5.762256 5.683913 6.605028 4.585712 27 H 8.571039 6.890415 7.022270 7.643579 5.516782 28 C 7.353228 6.076139 6.258099 6.991409 4.935413 29 H 8.121025 6.907711 6.972820 7.870383 5.857824 30 H 7.739575 6.553722 6.890032 7.404306 5.348526 31 C 6.025354 4.999637 5.174826 5.993696 4.126398 32 C 5.642734 4.620312 4.509165 5.684795 4.032417 33 C 5.389956 4.682198 5.109738 5.602801 3.912808 34 C 4.446085 3.733152 3.544657 4.823952 3.602744 35 H 6.454488 5.291625 5.009198 6.335374 4.681345 36 C 4.128757 3.825933 4.296762 4.744377 3.488886 37 H 6.046721 5.375839 5.939243 6.190417 4.483691 38 C 3.483171 3.199291 3.361644 4.232650 3.251122 39 H 4.512088 3.861857 3.372785 4.915285 4.013653 40 H 3.932024 4.015663 4.674819 4.769919 3.826321 11 12 13 14 15 11 H 0.000000 12 H 1.773837 0.000000 13 C 2.135561 2.154840 0.000000 14 H 3.028518 2.483840 1.090862 0.000000 15 H 2.460926 3.050976 1.091028 1.763381 0.000000 16 C 2.820401 2.810941 1.544306 2.146714 2.160140 17 H 3.804417 3.759409 2.134151 2.389312 2.466328 18 H 3.172450 2.612776 2.171554 2.488900 3.062221 19 C 2.884374 3.563022 2.604638 3.510836 2.814399 20 H 2.636407 3.787680 2.628215 3.652025 2.443076 21 H 3.969937 4.572175 3.438560 4.212472 3.543459 22 C 2.955006 3.532913 3.510457 4.414110 3.951559 23 H 3.842327 4.016202 4.110244 4.854078 4.692047 24 H 2.256025 2.669124 3.222904 4.088177 3.816462 25 C 3.728036 4.733785 4.711721 5.718702 4.904423 26 H 3.678535 4.995742 4.635530 5.699871 4.581341 27 H 4.751385 5.623624 5.498491 6.457393 5.697421 28 C 4.001368 4.979608 5.514176 6.508858 5.779076 29 H 4.861735 5.992295 6.409982 7.441726 6.551071 30 H 4.539036 5.170435 5.964151 6.874146 6.393116 31 C 3.142800 4.229758 5.051023 6.018848 5.300333 32 C 2.966707 4.465767 4.918957 5.927255 4.895178 33 C 3.161737 3.711142 5.097656 5.907575 5.565723 34 C 2.690867 4.132183 4.710729 5.599544 4.643210 35 H 3.605543 5.242615 5.311668 6.370047 5.107444 36 C 2.923167 3.323673 4.918156 5.600327 5.364861 37 H 3.879448 4.044650 5.591010 6.322958 6.201107 38 C 2.615765 3.500980 4.655783 5.372447 4.843788 39 H 3.198813 4.733583 4.964782 5.820868 4.671084 40 H 3.541185 3.410109 5.308196 5.818364 5.887614 16 17 18 19 20 16 C 0.000000 17 H 1.090806 0.000000 18 H 1.091081 1.756844 0.000000 19 C 1.543129 2.140249 2.173909 0.000000 20 H 2.157082 2.684242 3.016342 1.090970 0.000000 21 H 2.158263 2.263567 2.712966 1.090876 1.763259 22 C 2.575183 3.407242 2.618800 1.540109 2.172083 23 H 2.916028 3.598878 2.620915 2.162809 3.055525 24 H 2.678642 3.700182 2.560302 2.146624 2.604672 25 C 3.936384 4.676817 4.145309 2.565830 2.696157 26 H 4.040435 4.693336 4.513276 2.579227 2.276988 27 H 4.495670 5.079295 4.635751 3.085546 3.374811 28 C 5.006258 5.899224 5.067400 3.847445 3.881040 29 H 5.916805 6.749838 6.066392 4.633279 4.526379 30 H 5.335493 6.239020 5.173994 4.317601 4.586410 31 C 4.978020 5.983909 5.085229 4.110973 3.942650 32 C 5.131225 6.067919 5.498881 4.266497 3.741908 33 C 5.158625 6.236199 5.030293 4.658159 4.674952 34 C 5.331154 6.273559 5.723747 4.820441 4.222284 35 H 5.417534 6.237952 5.927471 4.346107 3.669688 36 C 5.378741 6.457829 5.296758 5.188528 5.084207 37 H 5.451174 6.514747 5.117963 5.003266 5.233984 38 C 5.402194 6.414883 5.579046 5.212859 4.835157 39 H 5.745216 6.584101 6.289211 5.266891 4.493414 40 H 5.821702 6.892351 5.580244 5.856737 5.872517 21 22 23 24 25 21 H 0.000000 22 C 2.143488 0.000000 23 H 2.390514 1.090798 0.000000 24 H 3.019695 1.085594 1.748028 0.000000 25 C 2.890519 1.546171 2.164466 2.176800 0.000000 26 H 2.883574 2.171763 2.999685 2.764532 1.090495 27 H 3.035003 2.163415 2.310253 3.000129 1.090653 28 C 4.362699 2.579574 3.104017 2.607472 1.540939 29 H 5.025262 3.505416 4.011541 3.659719 2.155823 30 H 4.781445 2.844548 3.009146 2.794114 2.155976 31 C 4.912501 3.062311 3.823050 2.583838 2.553387 32 C 5.098211 3.675587 4.642842 3.289327 3.123194 33 C 5.561536 3.537702 4.109686 2.703544 3.529119 34 C 5.779598 4.471429 5.463932 3.865278 4.290983 35 H 5.016736 3.932122 4.922137 3.832177 3.080071 36 C 6.209845 4.374543 5.034568 3.397746 4.604589 37 H 5.820874 3.692338 3.980306 2.892623 3.781218 38 C 6.261695 4.744617 5.604300 3.878759 4.896520 39 H 6.181385 5.184321 6.232235 4.683662 4.974317 40 H 6.884979 5.035039 5.550423 3.984915 5.453064 26 27 28 29 30 26 H 0.000000 27 H 1.758783 0.000000 28 C 2.142129 2.162641 0.000000 29 H 2.432862 2.477059 1.090616 0.000000 30 H 3.038033 2.462229 1.090892 1.763697 0.000000 31 C 2.801643 3.484779 1.525442 2.142046 2.153405 32 C 2.850589 4.121513 2.529983 2.806922 3.422838 33 C 3.985792 4.418655 2.531029 3.290327 2.610676 34 C 3.992147 5.349483 3.797374 4.177511 4.565257 35 H 2.489970 3.953823 2.740893 2.698654 3.785303 36 C 4.877224 5.590835 3.801029 4.515568 3.995227 37 H 4.476318 4.490252 2.748146 3.550101 2.370838 38 C 4.858985 5.964586 4.293883 4.877528 4.791940 39 H 4.468066 6.010755 4.653116 4.915875 5.515354 40 H 5.829046 6.392378 4.661086 5.425959 4.663155 31 32 33 34 35 31 C 0.000000 32 C 1.399734 0.000000 33 C 1.397115 2.414609 0.000000 34 C 2.423178 1.395329 2.790518 0.000000 35 H 2.161008 1.086042 3.402161 2.147775 0.000000 36 C 2.421696 2.788123 1.396771 2.415142 3.874006 37 H 2.162604 3.405319 1.086510 3.876305 4.309407 38 C 2.801484 2.421529 2.421830 1.399493 3.400639 39 H 3.401373 2.147788 3.876252 1.086109 2.460644 40 H 3.401700 3.874763 2.151040 3.402904 4.960538 36 37 38 39 40 36 C 0.000000 37 H 2.146359 0.000000 38 C 1.397211 3.397780 0.000000 39 H 3.403783 4.961730 2.162721 0.000000 40 H 1.086877 2.459987 2.158127 4.307112 0.000000 Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 3.148662 -0.757951 0.243735 2 1 20001034 3.445075 -0.672636 1.290070 3 1 20001034 3.873814 -1.407168 -0.248473 4 6 20001001 3.231462 0.639625 -0.403678 5 1 20001034 3.029375 0.556816 -1.472250 6 1 20001034 4.262562 0.979314 -0.298091 7 6 20001001 2.320207 1.731099 0.200781 8 1 20001034 2.375304 1.687386 1.289412 9 1 20001034 2.719370 2.696132 -0.114583 10 6 20001001 0.845373 1.665094 -0.244125 11 1 20001034 0.383799 0.788607 0.196272 12 1 20001034 0.798215 1.589439 -1.331283 13 6 20001001 0.043667 2.896883 0.206436 14 1 20001034 0.519192 3.786999 -0.207748 15 1 20001034 0.085911 2.970834 1.294136 16 6 20001001 -1.435355 2.899745 -0.237824 17 1 20001034 -1.853968 3.862237 0.059210 18 1 20001034 -1.494145 2.843096 -1.325846 19 6 20001001 -2.310437 1.798727 0.397186 20 1 20001034 -1.872067 1.510911 1.353851 21 1 20001034 -3.302667 2.207179 0.593801 22 6 20001001 -2.478265 0.560132 -0.502621 23 1 20001034 -3.140379 0.803725 -1.334550 24 1 20001034 -1.511751 0.313481 -0.931023 25 6 20001001 -3.053337 -0.653558 0.263468 26 1 20001034 -2.852024 -0.544270 1.329633 27 1 20001034 -4.136185 -0.674830 0.134978 28 6 20001001 -2.458979 -2.000527 -0.191402 29 1 20001034 -2.891160 -2.797984 0.414177 30 1 20001034 -2.742396 -2.177151 -1.229922 31 6 20001003 -0.940186 -2.050326 -0.058126 32 6 20001003 -0.349881 -1.904048 1.202588 33 6 20001003 -0.137947 -1.999315 -1.200815 34 6 20001003 1.003155 -1.580845 1.311109 35 1 20001033 -0.957082 -1.963435 2.101068 36 6 20001003 1.221619 -1.698406 -1.091257 37 1 20001033 -0.574861 -2.117158 -2.188601 38 6 20001003 1.781343 -1.422205 0.158791 39 1 20001033 1.428272 -1.390455 2.292261 40 1 20001033 1.821193 -1.595816 -1.991973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6121844 0.4986727 0.3157252 Leave Link 202 at Fri Sep 25 14:48:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri Sep 25 14:48:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 40 primitive gaussians, 40 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 242.5308949907 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:48:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 1517.845141997 Non-bonded pair -1517.833369849 Harmonic stretch I 0.001587243 Harmonic bend I 0.005554344 Amber torsion 0.013534146 Improper torsion 0.000322302 Energy per function class: Coulomb 0.003141197 Vanderwaals 0.008630951 Stretching 0.001587243 Bending 0.005554344 Torsion 0.013534146 Out-of-plane 0.000322302 Energy= 0.032770182257 NIter= 0. Dipole moment= -0.046148 0.196315 -0.046693 Leave Link 402 at Fri Sep 25 14:48:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-4.61481266D-02 1.96315411D-01-4.66934994D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.012122114 RMS 0.002761122 Leave Link 716 at Fri Sep 25 14:48:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri Sep 25 14:48:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.0118259024 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 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:48:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 744 NPtTot= 93780 NUsed= 99409 NTot= 99441 NSgBfM= 102 102 102 102 102 NAtAll= 12 12. Leave Link 302 at Fri Sep 25 14:48:51 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Sep 25 14:48:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri Sep 25 14:48:51 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 99036 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=14874583. IEnd= 149836 IEndB= 149836 NGot= 157286400 MDV= 143364052 LenX= 143364052 LenY= 143353207 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -232.242701365560 DIIS: error= 4.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.242701365560 IErMin= 1 ErrMin= 4.07D-04 ErrMax= 4.07D-04 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 1.71D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=8.11D-05 MaxDP=9.27D-04 OVMax= 2.32D-03 Cycle 2 Pass 1 IDiag 1: E= -232.242739874079 Delta-E= -0.000038508519 Rises=F Damp=F DIIS: error= 6.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -232.242739874079 IErMin= 2 ErrMin= 6.30D-05 ErrMax= 6.30D-05 EMaxC= 1.00D-01 BMatC= 3.85D-07 BMatP= 1.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-01 0.104D+01 Coeff: -0.447D-01 0.104D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=1.84D-04 DE=-3.85D-05 OVMax= 4.46D-04 Cycle 3 Pass 1 IDiag 1: E= -232.242740499260 Delta-E= -0.000000625181 Rises=F Damp=F DIIS: error= 4.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.242740499260 IErMin= 3 ErrMin= 4.39D-05 ErrMax= 4.39D-05 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 3.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-01 0.416D+00 0.622D+00 Coeff: -0.378D-01 0.416D+00 0.622D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=5.53D-06 MaxDP=8.26D-05 DE=-6.25D-07 OVMax= 2.43D-04 Cycle 4 Pass 1 IDiag 1: E= -232.242740628069 Delta-E= -0.000000128809 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.242740628069 IErMin= 4 ErrMin= 2.81D-05 ErrMax= 2.81D-05 EMaxC= 1.00D-01 BMatC= 3.76D-08 BMatP= 1.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-01 0.191D+00 0.379D+00 0.450D+00 Coeff: -0.201D-01 0.191D+00 0.379D+00 0.450D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=3.67D-05 DE=-1.29D-07 OVMax= 1.17D-04 Cycle 5 Pass 1 IDiag 1: E= -232.242740670525 Delta-E= -0.000000042457 Rises=F Damp=F DIIS: error= 5.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.242740670525 IErMin= 5 ErrMin= 5.43D-06 ErrMax= 5.43D-06 EMaxC= 1.00D-01 BMatC= 1.94D-09 BMatP= 3.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-03-0.656D-02 0.308D-01 0.194D+00 0.782D+00 Coeff: -0.433D-03-0.656D-02 0.308D-01 0.194D+00 0.782D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=5.57D-07 MaxDP=9.47D-06 DE=-4.25D-08 OVMax= 2.59D-05 Cycle 6 Pass 1 IDiag 1: E= -232.242740672698 Delta-E= -0.000000002173 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -232.242740672698 IErMin= 6 ErrMin= 1.54D-06 ErrMax= 1.54D-06 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 1.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.858D-03-0.140D-01-0.489D-02 0.786D-01 0.411D+00 0.529D+00 Coeff: 0.858D-03-0.140D-01-0.489D-02 0.786D-01 0.411D+00 0.529D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=3.45D-06 DE=-2.17D-09 OVMax= 7.82D-06 Cycle 7 Pass 1 IDiag 1: E= -232.242740672928 Delta-E= -0.000000000230 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -232.242740672928 IErMin= 7 ErrMin= 3.31D-07 ErrMax= 3.31D-07 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-03-0.603D-02-0.542D-02 0.196D-01 0.122D+00 0.248D+00 Coeff-Com: 0.621D+00 Coeff: 0.425D-03-0.603D-02-0.542D-02 0.196D-01 0.122D+00 0.248D+00 Coeff: 0.621D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=3.93D-08 MaxDP=6.87D-07 DE=-2.30D-10 OVMax= 1.61D-06 Cycle 8 Pass 1 IDiag 1: E= -232.242740672940 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 5.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -232.242740672940 IErMin= 8 ErrMin= 5.37D-08 ErrMax= 5.37D-08 EMaxC= 1.00D-01 BMatC= 2.48D-13 BMatP= 1.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.975D-04-0.130D-02-0.158D-02 0.288D-02 0.214D-01 0.558D-01 Coeff-Com: 0.187D+00 0.736D+00 Coeff: 0.975D-04-0.130D-02-0.158D-02 0.288D-02 0.214D-01 0.558D-01 Coeff: 0.187D+00 0.736D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=8.68D-09 MaxDP=1.15D-07 DE=-1.23D-11 OVMax= 3.56D-07 SCF Done: E(RB3LYP) = -232.242740673 A.U. after 8 cycles Convg = 0.8683D-08 -V/T = 2.0103 KE= 2.298764833383D+02 PE=-9.433143030287D+02 EE= 2.781832531150D+02 Leave Link 502 at Fri Sep 25 14:49:13 2009, MaxMem= 157286400 cpu: 22.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Sep 25 14:49:14 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Sep 25 14:49:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri Sep 25 14:49:20 2009, MaxMem= 157286400 cpu: 6.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.48594185D-02 1.33104396D-01-8.14758822D-03 ***** Axes restored to original set ***** Cartesian Forces: Max 0.013338766 RMS 0.002351362 Leave Link 716 at Fri Sep 25 14:49:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri Sep 25 14:49:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.0086058868 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:49:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 394.790943757 Non-bonded pair -394.781691955 Harmonic stretch I 0.000761900 Harmonic bend I 0.000070383 Amber torsion 0.006157860 Improper torsion 0.000322302 Energy per function class: Coulomb 0.003730679 Vanderwaals 0.005521124 Stretching 0.000761900 Bending 0.000070383 Torsion 0.006157860 Out-of-plane 0.000322302 Energy= 0.016564246087 NIter= 0. Dipole moment= -0.035260 0.149049 -0.043420 Leave Link 402 at Fri Sep 25 14:49:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-3.52596082D-02 1.49048823D-01-4.34199066D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.020081036 RMS 0.004338460 Leave Link 716 at Fri Sep 25 14:49:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.016564246087 ONIOM: gridpoint 2 method: high system: model energy: -232.242740672940 ONIOM: gridpoint 3 method: low system: real energy: 0.032770182257 ONIOM: extrapolated energy = -232.226534736770 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 9.26982534D-02 3.23421368D-02-1.55894420D-01 ONIOM: Dipole moment (Debye): X= 0.2356 Y= 0.0822 Z= -0.3962 Tot= 0.4683 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri Sep 25 14:49:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Rotating derivatives to standard orientation. Dipole =-3.57479370D-02 1.80370984D-01-1.14211810D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065502 -0.000332182 0.000727524 2 1 -0.000008289 0.000008347 -0.000000331 3 1 0.000014456 -0.000003094 -0.000006517 4 6 -0.000007657 -0.000008924 0.000028918 5 1 0.000002469 -0.000002939 -0.000001560 6 1 0.000000448 -0.000009268 -0.000004639 7 6 -0.000009293 -0.000004566 0.000007142 8 1 0.000002453 0.000002646 0.000003723 9 1 0.000001853 0.000000080 -0.000008238 10 6 0.000013133 0.000002475 -0.000007288 11 1 -0.000003132 -0.000001618 0.000008637 12 1 -0.000012567 0.000015221 -0.000001448 13 6 0.000017414 -0.000004731 -0.000010675 14 1 -0.000005498 -0.000003604 0.000005182 15 1 -0.000007619 -0.000002119 0.000004887 16 6 -0.000004118 -0.000006111 -0.000002228 17 1 -0.000007397 -0.000004634 0.000002500 18 1 0.000000947 -0.000000043 0.000000121 19 6 -0.000002574 -0.000000185 -0.000000432 20 1 -0.000002556 -0.000000506 0.000000132 21 1 -0.000000153 -0.000005938 -0.000000728 22 6 -0.000000906 -0.000001794 0.000006561 23 1 -0.000000384 -0.000007187 -0.000004606 24 1 0.000004510 0.000000865 0.000000824 25 6 -0.000002847 0.000003601 -0.000002933 26 1 0.000001460 -0.000000293 0.000000971 27 1 -0.000001622 -0.000000964 -0.000000832 28 6 -0.000298868 -0.000179806 0.000486512 29 1 0.000000390 -0.000000330 0.000001697 30 1 -0.000000734 -0.000002338 -0.000001573 31 6 0.001095706 -0.000481317 0.000148521 32 6 -0.000146205 0.001041099 -0.001199044 33 6 -0.001798872 -0.000179596 -0.000802199 34 6 -0.001116306 0.000479544 0.000621170 35 1 0.000522091 -0.000458416 0.000178398 36 6 0.001270691 0.000614684 -0.000754133 37 1 -0.000019214 0.000303433 0.000627284 38 6 0.000498968 -0.000461451 -0.000528337 39 1 0.000060391 -0.000642449 0.000072159 40 1 -0.000116070 0.000334411 0.000404880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798872 RMS 0.000362747 Leave Link 716 at Fri Sep 25 14:49:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000906664 RMS 0.000383958 Search for a local minimum. Step number 9 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .38396D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.67D-05 DEPred=-2.93D-05 R= 1.59D+00 SS= 1.41D+00 RLast= 2.77D-02 DXNew= 1.4270D+00 8.3173D-02 Trust test= 1.59D+00 RLast= 2.77D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01716 0.01947 0.02183 0.02242 0.02419 Eigenvalues --- 0.02501 0.03059 0.03408 0.05637 0.09528 Eigenvalues --- 0.15744 0.15946 0.16005 0.21309 0.22909 Eigenvalues --- 0.24084 0.24448 0.27123 0.28127 0.30588 Eigenvalues --- 0.31737 0.37074 0.37236 0.38088 0.39489 Eigenvalues --- 0.42364 0.44625 0.46061 0.48331 0.54469 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.10907313D-05. DIIS coeffs: 2.27071 -0.79378 -3.44116 2.48760 0.47664 Iteration 1 RMS(Cart)= 0.00639976 RMS(Int)= 0.00003724 Iteration 2 RMS(Cart)= 0.00004016 RMS(Int)= 0.00001986 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001986 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87711 -0.00045 -0.00004 -0.00130 -0.00134 2.87577 R2 2.88267 -0.00018 -0.00041 -0.00043 -0.00083 2.88184 R3 2.64511 -0.00033 0.00138 -0.00255 -0.00118 2.64394 R4 2.64016 0.00091 -0.00103 0.00263 0.00161 2.64178 R5 2.63679 -0.00008 -0.00007 -0.00002 -0.00010 2.63669 R6 2.05232 0.00072 0.00069 0.00083 0.00152 2.05384 R7 2.63951 -0.00044 0.00120 -0.00258 -0.00136 2.63815 R8 2.05321 0.00040 0.00044 0.00023 0.00066 2.05387 R9 4.06488 -0.00030 0.00433 -0.00472 -0.00040 4.06447 R10 2.64466 -0.00055 0.00082 -0.00126 -0.00044 2.64422 R11 2.05245 0.00061 0.00077 0.00034 0.00111 2.05356 R12 2.64035 0.00069 0.00102 -0.00069 0.00034 2.64069 R13 2.05390 0.00038 0.00103 -0.00055 0.00050 2.05440 A1 2.08883 0.00008 0.00124 -0.00006 0.00118 2.09001 A2 2.09331 0.00023 -0.00094 0.00091 -0.00004 2.09326 A3 2.08367 -0.00025 0.00080 -0.00061 0.00019 2.08386 A4 2.09809 0.00030 0.00044 -0.00005 0.00036 2.09845 A5 2.09859 -0.00007 -0.00039 0.00059 0.00017 2.09876 A6 2.08343 -0.00019 0.00044 -0.00014 0.00028 2.08370 A7 2.09743 -0.00002 -0.00081 0.00064 -0.00015 2.09729 A8 2.10448 -0.00027 -0.00082 -0.00102 -0.00184 2.10264 A9 2.07841 0.00030 0.00158 0.00067 0.00225 2.08066 A10 2.09603 0.00001 -0.00117 0.00053 -0.00062 2.09541 A11 2.08336 -0.00015 0.00057 -0.00103 -0.00042 2.08294 A12 2.10168 0.00013 0.00025 0.00067 0.00097 2.10265 A13 2.09751 -0.00006 0.00005 -0.00032 -0.00032 2.09718 A14 2.08551 -0.00019 0.00209 -0.00169 0.00035 2.08586 A15 2.09646 0.00030 -0.00091 0.00210 0.00112 2.09757 A16 2.09774 -0.00054 -0.00044 -0.00006 -0.00052 2.09722 A17 2.08970 0.00055 0.00113 -0.00043 0.00069 2.09039 A18 2.08460 0.00005 0.00078 0.00018 0.00094 2.08555 D1 -2.83390 -0.00081 -0.01097 -0.00485 -0.01583 -2.84973 D2 0.22306 -0.00024 -0.00442 0.00057 -0.00386 0.21920 D3 0.10838 -0.00041 -0.00470 -0.00343 -0.00813 0.10025 D4 -3.11785 0.00015 0.00185 0.00199 0.00384 -3.11401 D5 2.85267 0.00028 -0.00102 0.00285 0.00181 2.85448 D6 -0.20696 0.00007 -0.00065 -0.00143 -0.00209 -0.20905 D7 -0.08909 -0.00010 -0.00758 0.00154 -0.00604 -0.09513 D8 3.13446 -0.00031 -0.00721 -0.00274 -0.00994 3.12452 D9 -0.01765 0.00056 0.01173 0.00244 0.01416 -0.00349 D10 3.05441 0.00053 0.00771 0.00533 0.01302 3.06743 D11 -3.07534 -0.00001 0.00528 -0.00297 0.00230 -3.07304 D12 -0.00328 -0.00004 0.00126 -0.00008 0.00116 -0.00211 D13 -0.02096 0.00050 0.01301 0.00122 0.01422 -0.00674 D14 -3.07020 -0.00022 -0.00133 -0.00003 -0.00138 -3.07157 D15 3.03989 0.00068 0.01252 0.00536 0.01788 3.05778 D16 -0.00934 -0.00004 -0.00182 0.00411 0.00228 -0.00706 D17 2.88891 0.00030 0.00418 -0.00196 0.00221 2.89112 D18 -0.09244 -0.00020 -0.00629 0.00025 -0.00605 -0.09850 D19 -0.18241 0.00034 0.00824 -0.00480 0.00342 -0.17900 D20 3.11942 -0.00015 -0.00223 -0.00260 -0.00484 3.11457 D21 -2.87033 -0.00073 -0.01624 0.00002 -0.01624 -2.88657 D22 0.11177 -0.00034 -0.00598 -0.00214 -0.00812 0.10365 D23 0.17832 -0.00003 -0.00162 0.00107 -0.00057 0.17775 D24 -3.12276 0.00036 0.00863 -0.00109 0.00754 -3.11522 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.020220 0.001800 NO RMS Displacement 0.006398 0.001200 NO Maximum MM Force 0.000029 0.000450 YES RMS MM Force 0.000006 0.000300 YES Predicted change in Energy=-3.453496D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NRF= 0 NRA= 0 NVA= 28 HaveQM=F NVQ= 0 Convergence limit is 0.300E-04 MaxStp= 5000 StMxLn= 1.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00004500 0.00003000 0.00018000 0.00012000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00113372 0.00020563 0.00113372 0.00020563 0.0327332 ---- 2 0 0 F F 1.38D+00 0.00113372 0.00020563 0.00156258 0.00028341 0.0327304 ---- 3 0 0 F T 4.03D+00 0.00045929 0.00010749 0.00261941 0.00048904 0.0327289 ---- 4 0 0 F F -4.63D-01 0.00045929 0.00010749 0.00121215 0.00022630 0.0327287 ---- 5 0 0 F T 3.68D+00 0.00018291 0.00006031 0.00091375 0.00026273 0.0327279 ---- 6 0 0 F T 2.23D+00 0.00022783 0.00006893 0.00108854 0.00026273 0.0327274 ---- 7 0 0 F F 9.96D-01 0.00022783 0.00006893 0.00108436 0.00026172 0.0327268 ---- 8 0 0 F T 8.41D+00 0.00018078 0.00005281 0.00148974 0.00052446 0.0327266 ---- 9 0 0 T F 2.63D-01 0.00018078 0.00005281 0.00039109 0.00013768 0.0327284 ---- 10 0 0 F T 3.74D+00 0.00009007 0.00003029 0.00039764 0.00013768 0.0327263 ---- 11 0 0 F F -2.81D-01 0.00009007 0.00003029 0.00011177 0.00003870 0.0327263 --++ 12 0 0 F T 2.76D+00 0.00009724 0.00002518 0.00030641 0.00009898 0.0327262 -+-+ 13 0 0 F F 1.03D+00 0.00009724 0.00002518 0.00031608 0.00010210 0.0327261 -+-+ 14 0 0 F T 3.91D+00 0.00008871 0.00002769 0.00064804 0.00020109 0.0327261 -+-- 15 0 0 F T 3.10D+00 0.00009240 0.00002859 0.00063785 0.00020109 0.0327260 -+-- 16 0 0 F F 4.65D-01 0.00009240 0.00002859 0.00029671 0.00009354 0.0327259 -+-+ 17 0 0 F T 4.87D+00 0.00009362 0.00002932 0.00093037 0.00029463 0.0327258 -+-- 18 0 0 F F -4.06D-01 0.00009362 0.00002932 0.00037805 0.00011972 0.0327258 -+-+ 19 0 0 F T 3.73D+00 0.00009018 0.00002331 0.00045122 0.00017491 0.0327257 -+-- 20 0 0 F T 3.80D+00 0.00008886 0.00002200 0.00050342 0.00017491 0.0327256 -+-- 21 0 0 F T 2.53D+00 0.00008805 0.00002476 0.00048642 0.00017491 0.0327256 -+-- 22 0 0 F F 9.30D-01 0.00008805 0.00002476 0.00045237 0.00016266 0.0327255 -+-- 23 0 0 F T 4.26D+00 0.00007717 0.00002949 0.00089702 0.00033757 0.0327255 -+-- 24 0 0 F F -1.81D-01 0.00007717 0.00002949 0.00016240 0.00006111 0.0327253 -+++ 25 0 0 F T 4.24D+00 0.00008471 0.00002474 0.00066626 0.00027645 0.0327253 -+-- 26 0 0 F T 2.81D+00 0.00010655 0.00002923 0.00063650 0.00027645 0.0327252 -+-- 27 0 0 F F 5.92D-01 0.00010655 0.00002923 0.00037711 0.00016379 0.0327251 -+-- 28 0 0 F T 5.48D+00 0.00011657 0.00002778 0.00105880 0.00044025 0.0327251 -+-- 29 0 0 F F -4.26D-01 0.00011657 0.00002778 0.00045139 0.00018769 0.0327250 -+-- 30 0 0 F T 3.29D+00 0.00008412 0.00002596 0.00063851 0.00025256 0.0327250 -+-- 31 0 0 F F 3.90D-01 0.00008412 0.00002596 0.00024880 0.00009841 0.0327249 -+-+ 32 0 0 F T 4.08D+00 0.00008184 0.00002682 0.00091899 0.00035097 0.0327248 -+-- 33 0 0 F F -2.60D-01 0.00008184 0.00002682 0.00023898 0.00009127 0.0327248 -+-+ 34 0 0 F T 4.01D+00 0.00007606 0.00002252 0.00066270 0.00025970 0.0327248 -+-- 35 0 0 F F -2.24D-01 0.00007606 0.00002252 0.00014850 0.00005819 0.0327247 -+++ 36 0 0 F T 4.78D+00 0.00004170 0.00001735 0.00052532 0.00020151 0.0327247 ++-- 37 0 0 F F -2.09D-01 0.00004170 0.00001735 0.00010999 0.00004219 0.0327246 ++++ 38 0 0 F T 3.03D+00 0.00005355 0.00001872 0.00043808 0.00015932 0.0327246 -+-- 39 0 0 F F 3.97D-01 0.00005355 0.00001872 0.00017387 0.00006323 0.0327246 -+++ 40 0 0 F T 4.60D+00 0.00005632 0.00001735 0.00062497 0.00022255 0.0327246 -+-- 41 0 0 F F -1.73D-01 0.00005632 0.00001735 0.00010835 0.00003858 0.0327245 -+++ 42 0 0 F T 3.36D+00 0.00005443 0.00001794 0.00049064 0.00018397 0.0327245 -+-- 43 0 0 F T 3.94D+00 0.00004949 0.00001608 0.00048648 0.00018397 0.0327245 -+-- 44 0 0 F T 4.92D+00 0.00005628 0.00001488 0.00050216 0.00018397 0.0327244 -+-- 45 0 0 F T 2.08D+00 0.00006726 0.00002064 0.00053593 0.00018397 0.0327244 -+-- 46 0 0 F F 2.37D-01 0.00006726 0.00002064 0.00012711 0.00004363 0.0327244 -+++ 47 0 0 F T 7.51D+00 0.00007070 0.00001967 0.00064382 0.00022760 0.0327244 -+-- 48 0 0 T F 3.07D-01 0.00007070 0.00001967 0.00019773 0.00006990 0.0327245 -+-+ 49 0 0 F T 3.21D+00 0.00003709 0.00001430 0.00021100 0.00006990 0.0327243 ++-+ 50 0 0 F T 4.35D+00 0.00003076 0.00001087 0.00020582 0.00006990 0.0327243 ++-+ 51 0 0 F T 1.52D+00 0.00005686 0.00001628 0.00021381 0.00006990 0.0327243 -+-+ 52 0 0 T T 1.00D+00 0.00008105 0.00002326 0.00008105 0.00002326 0.0327243 -+++ 53 0 0 F T 3.72D+00 0.00001482 0.00000605 0.00006315 0.00002326 0.0327243 ==== Largest displacement in micro-iterations: 1.14D-02 Leave Link 103 at Fri Sep 25 14:49:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 -0.009983 0.875656 1.361760 2 1 20001034 0.116969 -0.203706 1.267994 3 1 20001034 -1.040735 1.057831 1.668183 4 6 20001001 0.205186 1.516117 -0.024945 5 1 20001034 -0.018667 2.582166 0.029836 6 1 20001034 -0.526070 1.069289 -0.699725 7 6 20001001 1.600700 1.324605 -0.660486 8 1 20001034 1.913108 0.286120 -0.542099 9 1 20001034 1.498893 1.522092 -1.728537 10 6 20001001 2.698910 2.259152 -0.113452 11 1 20001034 2.929607 1.973459 0.906372 12 1 20001034 2.337999 3.288462 -0.125888 13 6 20001001 3.998281 2.174937 -0.930294 14 1 20001034 3.772704 2.441803 -1.963647 15 1 20001034 4.358313 1.145077 -0.921831 16 6 20001001 5.128777 3.103588 -0.435867 17 1 20001034 5.944672 3.021034 -1.155097 18 1 20001034 4.788080 4.140016 -0.450551 19 6 20001001 5.700096 2.753662 0.954507 20 1 20001034 5.529294 1.693521 1.147313 21 1 20001034 6.777899 2.921811 0.944739 22 6 20001001 5.099103 3.601504 2.091281 23 1 20001034 5.486849 4.619064 2.027656 24 1 20001034 4.025547 3.663719 1.941478 25 6 20001001 5.417176 3.025454 3.491085 26 1 20001034 5.655500 1.964684 3.406226 27 1 20001034 6.299000 3.527866 3.890467 28 6 20001001 4.253415 3.166623 4.491557 29 1 20001034 4.542112 2.703077 5.435578 30 1 20001034 4.077043 4.226831 4.678323 31 6 20001003 2.968726 2.512626 3.994071 32 6 20001003 2.941531 1.135957 3.745967 33 6 20001003 1.900629 3.307815 3.568446 34 6 20001003 1.918337 0.580806 2.976757 35 1 20001033 3.752276 0.500895 4.093268 36 6 20001003 0.873332 2.751971 2.803819 37 1 20001033 1.896220 4.376575 3.765928 38 6 20001003 0.911746 1.399791 2.453341 39 1 20001033 1.948616 -0.478181 2.734804 40 1 20001033 0.082016 3.392961 2.423261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090840 0.000000 3 H 1.090657 1.758382 0.000000 4 C 1.542543 2.153431 2.151518 0.000000 5 H 2.164780 3.051641 2.460163 1.090674 0.000000 6 H 2.133907 2.430213 2.423222 1.090742 1.754569 7 C 2.623992 2.873365 3.531437 1.545331 2.163412 8 H 2.769569 2.596628 3.769094 2.167335 3.054618 9 H 3.499218 3.723882 4.266493 2.139145 2.553159 10 C 3.380594 3.826289 4.313044 2.603574 2.740456 11 H 3.170764 3.575158 4.145160 2.915302 3.135468 12 H 3.680727 4.367049 4.428346 2.774939 2.465154 13 C 4.796647 5.055195 5.778554 3.954905 4.150127 14 H 5.274455 5.550371 6.186661 4.164450 4.285811 15 H 4.936535 4.960196 5.988781 4.265037 4.704131 16 C 5.882347 6.241759 6.831913 5.189477 5.194704 17 H 6.811398 7.087485 7.785949 6.040176 6.095744 18 H 6.079632 6.606103 6.925603 5.298009 5.075676 19 C 6.024762 6.325789 6.987416 5.717069 5.795574 20 H 5.603435 5.736489 6.621231 5.454520 5.728728 21 H 7.101831 7.364872 8.070244 6.790937 6.866274 22 C 5.836541 6.322902 6.659347 5.725179 5.610720 23 H 6.683688 7.257535 7.444526 6.460450 6.200883 24 H 4.939117 5.539634 5.703732 4.803559 4.602152 25 C 6.213671 6.592556 6.992791 6.465710 6.459500 26 H 6.120746 6.320545 6.977302 6.456011 6.631551 27 H 7.296016 7.682416 8.056757 7.517457 7.464030 28 C 5.763743 6.233833 6.359754 6.285788 6.204775 29 H 6.376287 6.737955 6.933130 7.073550 7.073710 30 H 6.239691 6.851438 6.730168 6.667832 6.410008 31 C 4.299005 4.789831 4.858185 4.978220 4.964324 32 C 3.803108 3.989135 4.492408 4.674600 4.966278 33 C 3.799381 4.561174 4.162337 4.358574 4.090480 34 C 2.532503 2.603893 3.270478 3.580490 4.054845 35 H 4.664352 4.657692 5.400387 5.529214 5.921417 36 C 2.525933 3.415680 2.797040 3.158427 2.918815 37 H 4.655112 5.512203 4.903091 5.041085 4.565642 38 C 1.521792 2.146607 2.132040 2.579663 2.852553 39 H 2.748497 2.362583 3.526079 3.825309 4.533517 40 H 2.733509 3.777814 2.698804 3.087301 2.529034 6 7 8 9 10 6 H 0.000000 7 C 2.142400 0.000000 8 H 2.566669 1.090902 0.000000 9 H 2.316022 1.090917 1.762623 0.000000 10 C 3.487118 1.542300 2.166583 2.142849 0.000000 11 H 3.916475 2.154541 2.445087 3.032065 1.083920 12 H 3.668366 2.164749 3.060690 2.528368 1.090820 13 C 4.663193 2.558174 2.840119 2.703764 1.537103 14 H 4.686230 2.768386 3.182117 2.464013 2.147002 15 H 4.890017 2.775781 2.619357 2.994862 2.155982 16 C 6.015421 3.957595 4.276674 4.165115 2.592542 17 H 6.774007 4.689627 4.910095 4.726586 3.492915 18 H 6.142608 4.257933 4.808987 4.393805 2.831238 19 C 6.658734 4.632003 4.761289 5.134744 3.223692 20 H 6.361497 4.340286 4.232221 4.954194 3.149689 21 H 7.712591 5.650770 5.729202 6.080586 4.265798 22 C 6.770849 4.999531 5.298776 5.645925 3.524724 23 H 7.496313 5.760358 6.176542 6.293172 4.233926 24 H 5.867217 4.256942 4.694543 4.943638 2.820551 25 C 7.530713 5.890154 6.004083 6.697573 4.579178 26 H 7.474783 5.778343 5.693184 6.621108 4.606112 27 H 8.584640 6.902141 7.027988 7.657504 5.531876 28 C 7.361502 6.080582 6.253961 6.998675 4.944300 29 H 8.123896 6.907538 6.963186 7.872767 5.863974 30 H 7.751266 6.561865 6.889458 7.416895 5.360235 31 C 6.027317 4.994776 5.162218 5.990811 4.124172 32 C 5.638517 4.609798 4.490811 5.674548 4.026853 33 C 5.396031 4.680485 5.101703 5.604304 3.910667 34 C 4.441876 3.726079 3.531178 4.816819 3.602157 35 H 6.449814 5.282609 4.991522 6.325662 4.679481 36 C 4.130928 3.816785 4.284475 4.737740 3.476504 37 H 6.061987 5.384700 5.940640 6.204441 4.491924 38 C 3.481146 3.190020 3.348977 4.224666 3.243591 39 H 4.507186 3.859932 3.365042 4.911696 4.021007 40 H 3.939831 4.011732 4.668910 4.769185 3.816880 11 12 13 14 15 11 H 0.000000 12 H 1.773356 0.000000 13 C 2.134478 2.154888 0.000000 14 H 3.027733 2.480437 1.090835 0.000000 15 H 2.463684 3.051113 1.091012 1.763467 0.000000 16 C 2.813387 2.814019 1.544303 2.147325 2.159987 17 H 3.799695 3.760170 2.134211 2.388871 2.467826 18 H 3.160558 2.614086 2.171513 2.490858 3.062101 19 C 2.878652 3.571688 2.604529 3.511085 2.812218 20 H 2.625793 3.788039 2.625302 3.650151 2.439947 21 H 3.963609 4.581854 3.435091 4.209551 3.534864 22 C 2.959941 3.554929 3.518070 4.421163 3.957480 23 H 3.846556 4.040236 4.115709 4.858936 4.694854 24 H 2.264842 2.694928 3.234855 4.099636 3.827901 25 C 3.738373 4.757414 4.720724 5.727044 4.912314 26 H 3.698627 5.023348 4.647148 5.710350 4.592007 27 H 4.761703 5.646056 5.510305 6.467794 5.709830 28 C 4.003707 5.000446 5.517699 6.513533 5.779483 29 H 4.862738 6.010881 6.410851 7.443708 6.548113 30 H 4.541136 5.194733 5.972693 6.884382 6.398284 31 C 3.134664 4.239552 5.042161 6.012138 5.288406 32 C 2.960550 4.470882 4.905468 5.915723 4.878083 33 C 3.150546 3.720184 5.091386 5.904125 5.556998 34 C 2.692331 4.139314 4.704516 5.595497 4.633667 35 H 3.605764 5.250903 5.300859 6.360327 5.092491 36 C 2.904248 3.319075 4.903252 5.588497 5.348614 37 H 3.875554 4.065143 5.596461 6.331870 6.203190 38 C 2.606525 3.500528 4.645054 5.364760 4.830681 39 H 3.211860 4.745816 4.967203 5.824865 4.670394 40 H 3.524871 3.405663 5.297834 5.811269 5.876167 16 17 18 19 20 16 C 0.000000 17 H 1.090776 0.000000 18 H 1.091088 1.756762 0.000000 19 C 1.543370 2.140499 2.174382 0.000000 20 H 2.157582 2.689967 3.014615 1.090984 0.000000 21 H 2.158407 2.261289 2.718499 1.090885 1.763164 22 C 2.575904 3.404542 2.616799 1.540222 2.171761 23 H 2.914418 3.590713 2.619022 2.162602 3.055423 24 H 2.680044 3.699306 2.555409 2.146259 2.602621 25 C 3.938303 4.676033 4.144213 2.566738 2.698126 26 H 4.041809 4.690966 4.512119 2.575928 2.278628 27 H 4.501844 5.083320 4.637029 3.094825 3.388535 28 C 5.004972 5.896292 5.065352 3.843716 3.870642 29 H 5.914258 6.745759 6.063976 4.628551 4.514748 30 H 5.340671 6.242658 5.178654 4.321034 4.582001 31 C 4.963810 5.968976 5.070809 4.093584 3.915543 32 C 5.113057 6.049199 5.481320 4.244868 3.709502 33 C 5.147540 6.224820 5.018193 4.644966 4.651349 34 C 5.321406 6.264049 5.714004 4.807546 4.198097 35 H 5.402021 6.221177 5.912899 4.326752 3.641264 36 C 5.359852 6.439248 5.276632 5.168908 5.053941 37 H 5.452064 6.514902 5.118350 5.000741 5.220647 38 C 5.388302 6.401531 5.564834 5.196899 4.807675 39 H 5.744184 6.583639 6.287828 5.261926 4.478580 40 H 5.807594 6.878497 5.564524 5.841983 5.847135 21 22 23 24 25 21 H 0.000000 22 C 2.143572 0.000000 23 H 2.391691 1.090790 0.000000 24 H 3.019828 1.085741 1.748003 0.000000 25 C 2.888977 1.546757 2.164734 2.178370 0.000000 26 H 2.869632 2.172059 2.995769 2.772897 1.090519 27 H 3.045317 2.163850 2.306592 2.997600 1.090660 28 C 4.360375 2.581789 3.114764 2.608052 1.541172 29 H 5.021376 3.507382 4.022122 3.660383 2.156552 30 H 4.789295 2.851040 3.027777 2.794650 2.156107 31 C 4.896494 3.056922 3.826854 2.579733 2.551645 32 C 5.074827 3.670426 4.643627 3.289507 3.124737 33 C 5.551630 3.535322 4.117570 2.699809 3.528712 34 C 5.764091 4.475037 5.471983 3.875112 4.299152 35 H 4.992841 3.928826 4.922886 3.835145 3.083490 36 C 6.192652 4.368817 5.037163 3.392842 4.603656 37 H 5.822906 3.696435 3.996625 2.893236 3.781296 38 C 6.245332 4.744743 5.610391 3.883701 4.900876 39 H 6.171406 5.194567 6.245083 4.700888 4.987817 40 H 6.873344 5.032381 5.556263 3.982068 5.453369 26 27 28 29 30 26 H 0.000000 27 H 1.758443 0.000000 28 C 2.142066 2.162458 0.000000 29 H 2.429635 2.480786 1.090594 0.000000 30 H 3.037609 2.458935 1.090884 1.763958 0.000000 31 C 2.804382 3.483127 1.525002 2.142372 2.152920 32 C 2.857944 4.124890 2.529931 2.805800 3.422306 33 C 3.991162 4.415630 2.531338 3.290794 2.610210 34 C 4.008236 5.358194 3.799166 4.175408 4.566053 35 H 2.497392 3.960996 2.741511 2.697266 3.785547 36 C 4.883836 5.587548 3.800705 4.515362 3.994089 37 H 4.480937 4.485565 2.747160 3.548108 2.368729 38 C 4.871375 5.967960 4.294505 4.875638 4.791848 39 H 4.489921 6.025763 4.656488 4.913329 5.517663 40 H 5.836945 6.389193 4.661507 5.426090 4.662712 31 32 33 34 35 31 C 0.000000 32 C 1.399112 0.000000 33 C 1.397967 2.414944 0.000000 34 C 2.422844 1.395278 2.790517 0.000000 35 H 2.161216 1.086844 3.403357 2.148562 0.000000 36 C 2.421706 2.788654 1.396050 2.415761 3.875351 37 H 2.162550 3.405096 1.086861 3.877001 4.309639 38 C 2.800610 2.420850 2.421137 1.399259 3.400880 39 H 3.401662 2.147969 3.876986 1.086697 2.461139 40 H 3.402282 3.875621 2.150826 3.403916 4.962235 36 37 38 39 40 36 C 0.000000 37 H 2.147392 0.000000 38 C 1.397391 3.399017 0.000000 39 H 3.405125 4.963327 2.163584 0.000000 40 H 1.087139 2.462029 2.159186 4.308943 0.000000 Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 3.144929 -0.785925 0.240996 2 1 20001034 3.444777 -0.709462 1.287025 3 1 20001034 3.859847 -1.442375 -0.256498 4 6 20001001 3.242841 0.613784 -0.399839 5 1 20001034 3.045542 0.536846 -1.469756 6 1 20001034 4.276098 0.944628 -0.287403 7 6 20001001 2.336350 1.710102 0.203823 8 1 20001034 2.384356 1.660761 1.292551 9 1 20001034 2.745635 2.673246 -0.104299 10 6 20001001 0.863288 1.659713 -0.250315 11 1 20001034 0.390971 0.784358 0.180442 12 1 20001034 0.821669 1.592345 -1.338257 13 6 20001001 0.068730 2.894228 0.205027 14 1 20001034 0.548112 3.783023 -0.207475 15 1 20001034 0.112751 2.964924 1.292855 16 6 20001001 -1.410952 2.904271 -0.236913 17 1 20001034 -1.824209 3.869173 0.059694 18 1 20001034 -1.471682 2.846859 -1.324795 19 6 20001001 -2.290412 1.808145 0.401093 20 1 20001034 -1.844758 1.509551 1.351084 21 1 20001034 -3.276083 2.225633 0.611298 22 6 20001001 -2.481271 0.576518 -0.503867 23 1 20001034 -3.146647 0.833466 -1.329141 24 1 20001034 -1.521084 0.320845 -0.941480 25 6 20001001 -3.066861 -0.634266 0.260032 26 1 20001034 -2.872911 -0.523793 1.327464 27 1 20001034 -4.148904 -0.650979 0.124224 28 6 20001001 -2.476272 -1.985755 -0.187063 29 1 20001034 -2.909166 -2.778806 0.423731 30 1 20001034 -2.760742 -2.167789 -1.224352 31 6 20001003 -0.957796 -2.035470 -0.055189 32 6 20001003 -0.365109 -1.888877 1.203678 33 6 20001003 -0.156419 -1.994293 -1.199922 34 6 20001003 0.992404 -1.584449 1.309903 35 1 20001033 -0.971306 -1.944274 2.104060 36 6 20001003 1.203205 -1.695672 -1.094071 37 1 20001033 -0.596281 -2.122073 -2.185548 38 6 20001003 1.768102 -1.428531 0.155820 39 1 20001033 1.422767 -1.405324 2.291541 40 1 20001033 1.802706 -1.601920 -1.996114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6142365 0.4977813 0.3159256 Leave Link 202 at Fri Sep 25 14:49:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri Sep 25 14:49:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 40 primitive gaussians, 40 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 242.5391787059 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:49:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 1516.963367429 Non-bonded pair -1516.951523167 Harmonic stretch I 0.001621912 Harmonic bend I 0.005560847 Amber torsion 0.013411526 Improper torsion 0.000285718 Energy per function class: Coulomb 0.003137875 Vanderwaals 0.008706387 Stretching 0.001621912 Bending 0.005560847 Torsion 0.013411526 Out-of-plane 0.000285718 Energy= 0.032724265739 NIter= 0. Dipole moment= -0.043108 0.184870 -0.045521 Leave Link 402 at Fri Sep 25 14:49:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-4.31081990D-02 1.84869942D-01-4.55205401D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.012392255 RMS 0.002793986 Leave Link 716 at Fri Sep 25 14:49:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri Sep 25 14:49:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.0119218936 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 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:49:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 744 NPtTot= 93780 NUsed= 99409 NTot= 99441 NSgBfM= 102 102 102 102 102 NAtAll= 12 12. Leave Link 302 at Fri Sep 25 14:49:22 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Sep 25 14:49:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.290951584294 Leave Link 401 at Fri Sep 25 14:49:23 2009, MaxMem= 157286400 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 99036 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=14874583. IEnd= 149836 IEndB= 149836 NGot= 157286400 MDV= 143364052 LenX= 143364052 LenY= 143353207 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -232.242973127324 DIIS: error= 8.73D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.242973127324 IErMin= 1 ErrMin= 8.73D-04 ErrMax= 8.73D-04 EMaxC= 1.00D-01 BMatC= 7.52D-05 BMatP= 7.52D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.73D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=2.79D-03 OVMax= 4.79D-03 Cycle 2 Pass 0 IDiag 1: E= -232.243148361266 Delta-E= -0.000175233942 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -232.243148361266 IErMin= 2 ErrMin= 1.09D-04 ErrMax= 1.09D-04 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 7.52D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: -0.707D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.706D-01 0.107D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=3.35D-04 DE=-1.75D-04 OVMax= 7.53D-04 Cycle 3 Pass 0 IDiag 1: E= -232.243151093579 Delta-E= -0.000002732313 Rises=F Damp=F DIIS: error= 5.42D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.243151093579 IErMin= 3 ErrMin= 5.42D-05 ErrMax= 5.42D-05 EMaxC= 1.00D-01 BMatC= 4.47D-07 BMatP= 1.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-01 0.419D+00 0.620D+00 Coeff: -0.389D-01 0.419D+00 0.620D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=9.47D-06 MaxDP=1.42D-04 DE=-2.73D-06 OVMax= 3.60D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -232.243115631016 Delta-E= 0.000035462563 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.243115631016 IErMin= 1 ErrMin= 3.70D-05 ErrMax= 3.70D-05 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=9.47D-06 MaxDP=1.42D-04 DE= 3.55D-05 OVMax= 4.50D-04 Cycle 5 Pass 1 IDiag 1: E= -232.243115370582 Delta-E= 0.000000260434 Rises=F Damp=F DIIS: error= 7.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -232.243115631016 IErMin= 1 ErrMin= 3.70D-05 ErrMax= 7.42D-05 EMaxC= 1.00D-01 BMatC= 3.58D-07 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.636D+00 0.364D+00 Coeff: 0.636D+00 0.364D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=6.45D-06 MaxDP=1.20D-04 DE= 2.60D-07 OVMax= 3.11D-04 Cycle 6 Pass 1 IDiag 1: E= -232.243115780770 Delta-E= -0.000000410188 Rises=F Damp=F DIIS: error= 7.04D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.243115780770 IErMin= 3 ErrMin= 7.04D-06 ErrMax= 7.04D-06 EMaxC= 1.00D-01 BMatC= 2.98D-09 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.878D-01 0.984D-01 0.814D+00 Coeff: 0.878D-01 0.984D-01 0.814D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=8.82D-07 MaxDP=1.63D-05 DE=-4.10D-07 OVMax= 3.80D-05 Cycle 7 Pass 1 IDiag 1: E= -232.243115782265 Delta-E= -0.000000001495 Rises=F Damp=F DIIS: error= 3.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.243115782265 IErMin= 4 ErrMin= 3.27D-06 ErrMax= 3.27D-06 EMaxC= 1.00D-01 BMatC= 1.94D-09 BMatP= 2.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-01 0.181D-01 0.512D+00 0.491D+00 Coeff: -0.209D-01 0.181D-01 0.512D+00 0.491D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=8.71D-06 DE=-1.50D-09 OVMax= 1.50D-05 Cycle 8 Pass 1 IDiag 1: E= -232.243115784209 Delta-E= -0.000000001944 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.243115784209 IErMin= 5 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 3.53D-12 BMatP= 1.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-02 0.309D-02 0.115D+00 0.124D+00 0.764D+00 Coeff: -0.635D-02 0.309D-02 0.115D+00 0.124D+00 0.764D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=4.09D-07 DE=-1.94D-09 OVMax= 9.55D-07 Cycle 9 Pass 1 IDiag 1: E= -232.243115784213 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 8.50D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -232.243115784213 IErMin= 6 ErrMin= 8.50D-08 ErrMax= 8.50D-08 EMaxC= 1.00D-01 BMatC= 5.67D-13 BMatP= 3.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-02 0.313D-03 0.199D-01 0.242D-01 0.305D+00 0.652D+00 Coeff: -0.148D-02 0.313D-03 0.199D-01 0.242D-01 0.305D+00 0.652D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.80D-07 DE=-4.32D-12 OVMax= 6.00D-07 Cycle 10 Pass 1 IDiag 1: E= -232.243115784212 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 6.62D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -232.243115784213 IErMin= 7 ErrMin= 6.62D-08 ErrMax= 6.62D-08 EMaxC= 1.00D-01 BMatC= 2.53D-13 BMatP= 5.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-03-0.335D-03-0.719D-02-0.633D-02 0.632D-01 0.421D+00 Coeff-Com: 0.529D+00 Coeff: 0.155D-03-0.335D-03-0.719D-02-0.633D-02 0.632D-01 0.421D+00 Coeff: 0.529D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=6.17D-09 MaxDP=8.93D-08 DE= 5.12D-13 OVMax= 3.16D-07 SCF Done: E(RB3LYP) = -232.243115784 A.U. after 10 cycles Convg = 0.6171D-08 -V/T = 2.0103 KE= 2.298759559210D+02 PE=-9.433147061264D+02 EE= 2.781837125276D+02 Leave Link 502 at Fri Sep 25 14:49:46 2009, MaxMem= 157286400 cpu: 22.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Sep 25 14:49:46 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Sep 25 14:49:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri Sep 25 14:49:52 2009, MaxMem= 157286400 cpu: 6.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.22849171D-02 1.24338878D-01-7.66896272D-03 ***** Axes restored to original set ***** Cartesian Forces: Max 0.012910224 RMS 0.002283365 Leave Link 716 at Fri Sep 25 14:49:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri Sep 25 14:49:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.0061456762 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:49:53 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 394.256870075 Non-bonded pair -394.247620358 Harmonic stretch I 0.000756270 Harmonic bend I 0.000062354 Amber torsion 0.005839945 Improper torsion 0.000285718 Energy per function class: Coulomb 0.003726286 Vanderwaals 0.005523431 Stretching 0.000756270 Bending 0.000062354 Torsion 0.005839945 Out-of-plane 0.000285718 Energy= 0.016194003965 NIter= 0. Dipole moment= -0.032870 0.139041 -0.042356 Leave Link 402 at Fri Sep 25 14:49:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-3.28698834D-02 1.39041117D-01-4.23558871D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.019399843 RMS 0.004338026 Leave Link 716 at Fri Sep 25 14:49:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.016194003965 ONIOM: gridpoint 2 method: high system: model energy: -232.243115784212 ONIOM: gridpoint 3 method: low system: real energy: 0.032724265739 ONIOM: extrapolated energy = -232.226585522438 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 8.74531822D-02 3.05188037D-02-1.46808441D-01 ONIOM: Dipole moment (Debye): X= 0.2223 Y= 0.0776 Z= -0.3731 Tot= 0.4412 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri Sep 25 14:49:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Rotating derivatives to standard orientation. Dipole =-3.25232327D-02 1.70167702D-01-1.08336157D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309698 -0.000047393 0.000168954 2 1 -0.000000927 0.000001227 -0.000000614 3 1 -0.000001190 -0.000001638 -0.000001794 4 6 0.000004648 0.000004404 0.000008892 5 1 0.000000072 -0.000003814 -0.000006824 6 1 0.000002373 0.000001710 -0.000005128 7 6 -0.000012785 0.000000586 0.000005540 8 1 0.000006169 0.000003655 0.000004914 9 1 0.000008308 -0.000010285 -0.000002819 10 6 0.000006397 0.000000637 0.000004317 11 1 0.000001246 0.000002877 0.000003248 12 1 -0.000000823 0.000007573 -0.000004733 13 6 0.000011799 -0.000000768 -0.000001369 14 1 -0.000000994 0.000002310 -0.000008962 15 1 -0.000002679 -0.000013031 -0.000001821 16 6 0.000005315 -0.000001279 0.000014819 17 1 0.000007204 -0.000011204 -0.000006984 18 1 0.000004385 -0.000002843 -0.000003191 19 6 0.000012337 -0.000000407 0.000012790 20 1 0.000003619 0.000001580 0.000001021 21 1 -0.000003228 -0.000006788 -0.000002679 22 6 0.000004850 -0.000003179 -0.000000746 23 1 0.000006737 -0.000004816 -0.000002309 24 1 0.000012510 0.000004580 0.000003170 25 6 -0.000005161 -0.000000168 0.000007949 26 1 -0.000006098 -0.000002143 -0.000002639 27 1 0.000000997 -0.000014508 -0.000000648 28 6 -0.000081318 -0.000122770 -0.000114416 29 1 0.000005394 -0.000009705 0.000011244 30 1 0.000004002 -0.000002825 -0.000000403 31 6 0.000337574 -0.000096488 0.000387278 32 6 0.000038162 0.000439076 -0.000295245 33 6 -0.000826991 0.000034000 -0.000528692 34 6 -0.000669794 0.000236933 0.000089360 35 1 0.000166892 -0.000121999 -0.000073048 36 6 0.000439408 0.000339128 -0.000014478 37 1 -0.000000571 0.000136961 0.000177133 38 6 0.000055612 -0.000723704 -0.000031333 39 1 0.000053390 -0.000192719 -0.000040228 40 1 0.000103462 0.000177235 0.000250472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826991 RMS 0.000165261 Leave Link 716 at Fri Sep 25 14:49:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000554105 RMS 0.000166446 Search for a local minimum. Step number 10 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16645D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -5.08D-05 DEPred=-3.45D-05 R= 1.47D+00 SS= 1.41D+00 RLast= 4.34D-02 DXNew= 1.4270D+00 1.3030D-01 Trust test= 1.47D+00 RLast= 4.34D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01484 0.02002 0.02166 0.02189 0.02386 Eigenvalues --- 0.02498 0.02743 0.03397 0.05498 0.10756 Eigenvalues --- 0.15523 0.15958 0.16019 0.21325 0.22832 Eigenvalues --- 0.23785 0.24429 0.26328 0.28226 0.30535 Eigenvalues --- 0.31879 0.36757 0.37187 0.37294 0.39149 Eigenvalues --- 0.42394 0.43940 0.45123 0.46467 0.53350 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.01510120D-06. DIIS coeffs: 1.21249 -0.28868 0.12471 -1.13778 1.08926 Iteration 1 RMS(Cart)= 0.00222994 RMS(Int)= 0.00000981 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000938 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000938 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87577 -0.00029 -0.00046 -0.00024 -0.00071 2.87506 R2 2.88184 -0.00016 -0.00012 -0.00044 -0.00056 2.88127 R3 2.64394 -0.00010 0.00012 -0.00032 -0.00020 2.64374 R4 2.64178 0.00035 0.00061 0.00005 0.00067 2.64244 R5 2.63669 0.00006 0.00029 0.00011 0.00040 2.63710 R6 2.05384 0.00018 0.00061 -0.00017 0.00044 2.05428 R7 2.63815 -0.00021 -0.00034 -0.00009 -0.00043 2.63772 R8 2.05387 0.00016 0.00038 0.00007 0.00045 2.05432 R9 4.06447 -0.00026 -0.00166 -0.00034 -0.00199 4.06248 R10 2.64422 -0.00051 -0.00031 -0.00081 -0.00113 2.64309 R11 2.05356 0.00020 0.00058 -0.00007 0.00051 2.05407 R12 2.64069 0.00055 0.00071 0.00054 0.00125 2.64194 R13 2.05440 0.00015 0.00014 -0.00004 0.00011 2.05450 A1 2.09001 -0.00008 0.00040 -0.00099 -0.00060 2.08941 A2 2.09326 0.00016 0.00030 0.00031 0.00060 2.09387 A3 2.08386 -0.00008 -0.00041 0.00001 -0.00042 2.08345 A4 2.09845 0.00015 0.00053 0.00025 0.00076 2.09921 A5 2.09876 0.00000 -0.00002 0.00015 0.00014 2.09890 A6 2.08370 -0.00015 -0.00038 -0.00041 -0.00078 2.08292 A7 2.09729 -0.00008 0.00001 -0.00029 -0.00028 2.09700 A8 2.10264 -0.00006 -0.00070 0.00003 -0.00066 2.10198 A9 2.08066 0.00014 0.00061 0.00035 0.00098 2.08163 A10 2.09541 -0.00001 -0.00014 -0.00001 -0.00015 2.09526 A11 2.08294 -0.00003 -0.00037 0.00000 -0.00035 2.08258 A12 2.10265 0.00004 0.00027 0.00001 0.00030 2.10295 A13 2.09718 0.00001 0.00032 0.00024 0.00055 2.09773 A14 2.08586 -0.00017 -0.00126 -0.00019 -0.00145 2.08441 A15 2.09757 0.00017 0.00111 0.00009 0.00120 2.09877 A16 2.09722 -0.00028 -0.00037 -0.00031 -0.00065 2.09657 A17 2.09039 0.00025 0.00048 0.00048 0.00098 2.09137 A18 2.08555 0.00002 -0.00016 -0.00016 -0.00033 2.08522 D1 -2.84973 -0.00007 -0.00457 0.00268 -0.00189 -2.85162 D2 0.21920 0.00000 -0.00259 0.00252 -0.00007 0.21913 D3 0.10025 -0.00012 -0.00294 -0.00130 -0.00424 0.09602 D4 -3.11401 -0.00006 -0.00096 -0.00145 -0.00241 -3.11642 D5 2.85448 -0.00009 0.00049 -0.00437 -0.00388 2.85060 D6 -0.20905 -0.00009 0.00139 -0.00576 -0.00437 -0.21342 D7 -0.09513 -0.00001 -0.00116 -0.00025 -0.00140 -0.09653 D8 3.12452 -0.00001 -0.00026 -0.00164 -0.00188 3.12264 D9 -0.00349 0.00018 0.00453 0.00192 0.00644 0.00295 D10 3.06743 0.00005 0.00117 0.00202 0.00319 3.07062 D11 -3.07304 0.00011 0.00255 0.00205 0.00460 -3.06844 D12 -0.00211 -0.00002 -0.00081 0.00215 0.00134 -0.00077 D13 -0.00674 0.00012 0.00370 0.00123 0.00493 -0.00181 D14 -3.07157 0.00001 0.00119 -0.00083 0.00037 -3.07120 D15 3.05778 0.00011 0.00275 0.00259 0.00533 3.06311 D16 -0.00706 0.00000 0.00024 0.00052 0.00078 -0.00628 D17 2.89112 -0.00013 -0.00210 -0.00077 -0.00286 2.88826 D18 -0.09850 -0.00008 -0.00200 -0.00092 -0.00292 -0.10141 D19 -0.17900 0.00001 0.00134 -0.00088 0.00046 -0.17854 D20 3.11457 0.00005 0.00143 -0.00103 0.00040 3.11498 D21 -2.88657 0.00003 -0.00191 -0.00072 -0.00264 -2.88921 D22 0.10365 -0.00006 -0.00209 -0.00064 -0.00273 0.10092 D23 0.17775 0.00012 0.00047 0.00135 0.00184 0.17958 D24 -3.11522 0.00003 0.00030 0.00143 0.00175 -3.11347 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.007310 0.001800 NO RMS Displacement 0.002230 0.001200 NO Maximum MM Force 0.000015 0.000450 YES RMS MM Force 0.000006 0.000300 YES Predicted change in Energy=-3.968944D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NRF= 0 NRA= 0 NVA= 28 HaveQM=F NVQ= 0 Convergence limit is 0.300E-04 MaxStp= 5000 StMxLn= 1.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00004500 0.00003000 0.00018000 0.00012000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00107668 0.00025141 0.00107668 0.00025141 0.0327436 ---- 2 0 0 F F 1.45D+00 0.00107668 0.00025141 0.00156335 0.00036505 0.0327394 ---- 3 0 0 F T 4.18D+00 0.00054936 0.00013074 0.00266970 0.00061646 0.0327371 ---- 4 0 0 F F -4.98D-01 0.00054936 0.00013074 0.00132973 0.00030705 0.0327371 ---- 5 0 0 F T 3.77D+00 0.00023223 0.00007023 0.00113154 0.00030941 0.0327356 ---- 6 0 0 F F -1.60D-01 0.00023223 0.00007023 0.00018086 0.00004946 0.0327349 ---+ 7 0 0 F T 2.22D+00 0.00027211 0.00007381 0.00100941 0.00025996 0.0327349 ---- 8 0 0 F F 1.23D+00 0.00027211 0.00007381 0.00124382 0.00032033 0.0327341 ---- 9 0 0 F T 5.91D+00 0.00027547 0.00006014 0.00182403 0.00058028 0.0327338 ---- 10 0 0 T F 3.48D-01 0.00027547 0.00006014 0.00063436 0.00020181 0.0327346 ---- 11 0 0 F T 4.33D+00 0.00011278 0.00003418 0.00058520 0.00020181 0.0327335 ---- 12 0 0 F F -2.83D-01 0.00011278 0.00003418 0.00016546 0.00005706 0.0327333 --++ 13 0 0 F T 2.91D+00 0.00009025 0.00003120 0.00046337 0.00014475 0.0327333 ---- 14 0 0 F F 1.24D+00 0.00009025 0.00003120 0.00057547 0.00017977 0.0327331 ---- 15 0 0 F T 3.50D+00 0.00016800 0.00004036 0.00097284 0.00032452 0.0327331 ---- 16 0 0 F F -1.62D-01 0.00016800 0.00004036 0.00015720 0.00005244 0.0327329 --++ 17 0 0 F T 4.37D+00 0.00014314 0.00003082 0.00065731 0.00027208 0.0327329 ---- 18 0 0 F F 4.91D-01 0.00014314 0.00003082 0.00032245 0.00013347 0.0327326 ---- 19 0 0 F T 3.70D+00 0.00011939 0.00003950 0.00107392 0.00040556 0.0327326 ---- 20 0 0 F F -3.54D-01 0.00011939 0.00003950 0.00038001 0.00014351 0.0327325 ---- 21 0 0 F T 4.66D+00 0.00007523 0.00002657 0.00087335 0.00026205 0.0327324 -+-- 22 0 0 F F -2.29D-01 0.00007523 0.00002657 0.00020039 0.00006013 0.0327323 -+-+ 23 0 0 F T 3.80D+00 0.00009795 0.00002436 0.00070602 0.00020192 0.0327323 -+-- 24 0 0 F F 3.67D-01 0.00009795 0.00002436 0.00025917 0.00007412 0.0327322 -+-+ 25 0 0 F T 3.71D+00 0.00009086 0.00002775 0.00096256 0.00027605 0.0327322 -+-- 26 0 0 F F -1.24D-01 0.00009086 0.00002775 0.00011978 0.00003435 0.0327321 -+++ 27 0 0 F T 4.01D+00 0.00008640 0.00002392 0.00086411 0.00024170 0.0327321 -+-- 28 0 0 F F 2.66D-01 0.00008640 0.00002392 0.00022967 0.00006424 0.0327320 -+-+ 29 0 0 F T 4.86D+00 0.00008093 0.00002354 0.00119004 0.00030594 0.0327320 -+-- 30 0 0 F F -2.49D-01 0.00008093 0.00002354 0.00029673 0.00007628 0.0327319 -+-+ 31 0 0 F T 3.73D+00 0.00005657 0.00002246 0.00085674 0.00022965 0.0327319 -+-- 32 0 0 F T 5.35D+00 0.00005026 0.00001824 0.00084376 0.00022965 0.0327318 -+-- 33 0 0 F F 1.62D-01 0.00005026 0.00001824 0.00013696 0.00003728 0.0327317 -+++ 34 0 0 F T 4.33D+00 0.00005746 0.00002071 0.00092117 0.00026693 0.0327317 -+-- 35 0 0 F F -3.75D-01 0.00005746 0.00002071 0.00034569 0.00010017 0.0327317 -+-+ 36 0 0 F T 4.21D+00 0.00005206 0.00001613 0.00056277 0.00016676 0.0327317 -+-- 37 0 0 F F 3.97D-01 0.00005206 0.00001613 0.00022368 0.00006628 0.0327316 -+-+ 38 0 0 F T 7.43D+00 0.00005449 0.00001362 0.00078812 0.00023304 0.0327316 -+-- 39 0 0 T F 4.12D-01 0.00005449 0.00001362 0.00032441 0.00009592 0.0327316 -+-+ 40 0 0 F T 3.68D+00 0.00004106 0.00001173 0.00035053 0.00009592 0.0327316 ++-+ 41 0 0 F F 5.01D-01 0.00004106 0.00001173 0.00017564 0.00004806 0.0327316 ++++ 42 0 0 F T 3.67D+00 0.00004690 0.00001391 0.00050868 0.00014399 0.0327315 -+-- 43 0 0 F T 8.46D+00 0.00002718 0.00000968 0.00040603 0.00014399 0.0327315 ++-- 44 0 0 F T 1.87D+00 0.00006742 0.00001938 0.00043007 0.00014399 0.0327315 -+-- 45 0 0 F T 6.17D+00 0.00006026 0.00001869 0.00040963 0.00014399 0.0327315 -+-- 46 0 0 T F 4.08D-01 0.00006026 0.00001869 0.00016730 0.00005881 0.0327315 -+++ 47 0 0 F T 3.08D+00 0.00003850 0.00001393 0.00015176 0.00005881 0.0327314 ==== Largest displacement in micro-iterations: 1.30D-02 Leave Link 103 at Fri Sep 25 14:49:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 -0.008786 0.873612 1.361664 2 1 20001034 0.118869 -0.205727 1.268600 3 1 20001034 -1.039762 1.055348 1.667623 4 6 20001001 0.206266 1.513430 -0.025393 5 1 20001034 -0.018366 2.579355 0.028658 6 1 20001034 -0.524535 1.065677 -0.700154 7 6 20001001 1.602043 1.322504 -0.660418 8 1 20001034 1.915570 0.284573 -0.540192 9 1 20001034 1.500285 1.518031 -1.728830 10 6 20001001 2.699269 2.259045 -0.114743 11 1 20001034 2.929532 1.975532 0.905792 12 1 20001034 2.337660 3.288082 -0.129522 13 6 20001001 3.998908 2.173870 -0.931125 14 1 20001034 3.773797 2.440572 -1.964649 15 1 20001034 4.358377 1.143852 -0.922277 16 6 20001001 5.129635 3.102044 -0.436407 17 1 20001034 5.945700 3.018997 -1.155348 18 1 20001034 4.789448 4.138636 -0.451329 19 6 20001001 5.700069 2.751744 0.954166 20 1 20001034 5.527653 1.691912 1.147093 21 1 20001034 6.778135 2.918147 0.944505 22 6 20001001 5.100178 3.600614 2.090807 23 1 20001034 5.489763 4.617484 2.027282 24 1 20001034 4.026626 3.664580 1.941180 25 6 20001001 5.417291 3.023862 3.490466 26 1 20001034 5.654482 1.962827 3.405411 27 1 20001034 6.299744 3.525037 3.889991 28 6 20001001 4.253600 3.166153 4.490934 29 1 20001034 4.542217 2.702781 5.435113 30 1 20001034 4.077901 4.226534 4.677350 31 6 20001003 2.968401 2.512897 3.994705 32 6 20001003 2.941780 1.136671 3.744683 33 6 20001003 1.899832 3.308097 3.569126 34 6 20001003 1.916767 0.580537 2.978225 35 1 20001033 3.753671 0.501439 4.089719 36 6 20001003 0.874666 2.752622 2.801794 37 1 20001033 1.894385 4.376502 3.769796 38 6 20001003 0.911808 1.399304 2.452934 39 1 20001033 1.946788 -0.479058 2.737699 40 1 20001033 0.083949 3.394720 2.421702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090838 0.000000 3 H 1.090666 1.758395 0.000000 4 C 1.542576 2.153499 2.151448 0.000000 5 H 2.164845 3.051716 2.460092 1.090678 0.000000 6 H 2.134005 2.430315 2.423207 1.090804 1.754593 7 C 2.623945 2.873396 3.531329 1.545285 2.163384 8 H 2.768965 2.596201 3.768624 2.167216 3.054460 9 H 3.499103 3.723472 4.266358 2.139207 2.553719 10 C 3.381236 3.827166 4.313475 2.603649 2.740201 11 H 3.171081 3.576220 4.145169 2.914931 3.134337 12 H 3.682270 4.368579 4.429652 2.775442 2.465396 13 C 4.796786 5.055292 5.778648 3.954828 4.150192 14 H 5.275192 5.551153 6.187293 4.165043 4.286378 15 H 4.935740 4.959308 5.987932 4.263921 4.703279 16 C 5.882375 6.241488 6.832084 5.189623 5.195326 17 H 6.811309 7.087054 7.785998 6.040252 6.096331 18 H 6.080327 6.606509 6.926494 5.298933 5.077088 19 C 6.023659 6.324184 6.986567 5.716191 5.795411 20 H 5.600697 5.733301 6.618694 5.451948 5.726847 21 H 7.100453 7.362707 8.069228 6.789948 6.866293 22 C 5.836926 6.322792 6.660055 5.725820 5.612034 23 H 6.685332 7.258475 7.446668 6.462505 6.203866 24 H 4.940636 5.540957 5.705367 4.805206 4.604065 25 C 6.212703 6.590919 6.992234 6.465095 6.459727 26 H 6.118488 6.317563 6.975409 6.454102 6.630518 27 H 7.295207 7.680723 8.056466 7.517132 7.464765 28 C 5.763334 6.232898 6.359738 6.285668 6.205315 29 H 6.375772 6.736858 6.933001 7.073341 7.074172 30 H 6.239942 6.851164 6.730925 6.668304 6.411157 31 C 4.299279 4.789822 4.858512 4.978907 4.965352 32 C 3.801818 3.987712 4.491489 4.673164 4.965143 33 C 3.800320 4.561930 4.163149 4.359997 4.092122 34 C 2.531188 2.602588 3.268668 3.580199 4.054622 35 H 4.662283 4.655167 5.399108 5.526514 5.919309 36 C 2.526884 3.416686 2.798593 3.158377 2.918529 37 H 4.657403 5.514097 4.904938 5.044838 4.569953 38 C 1.521419 2.146514 2.131583 2.579325 2.852167 39 H 2.747263 2.360984 3.524052 3.825454 4.533720 40 H 2.736470 3.780751 2.702596 3.089092 2.530206 6 7 8 9 10 6 H 0.000000 7 C 2.142400 0.000000 8 H 2.567066 1.090895 0.000000 9 H 2.315750 1.090913 1.762595 0.000000 10 C 3.487083 1.542328 2.166502 2.142882 0.000000 11 H 3.916309 2.154457 2.445062 3.032043 1.083924 12 H 3.668361 2.164828 3.060699 2.528254 1.090823 13 C 4.662937 2.557942 2.839466 2.703623 1.537139 14 H 4.686677 2.769045 3.182832 2.464863 2.147025 15 H 4.888588 2.774502 2.617567 2.993197 2.156018 16 C 6.015480 3.957379 4.275409 4.165529 2.592450 17 H 6.773966 4.689392 4.908914 4.726891 3.492808 18 H 6.143567 4.258388 4.808417 4.395245 2.831078 19 C 6.657725 4.630705 4.758411 5.134073 3.223372 20 H 6.358732 4.337507 4.227845 4.951854 3.148591 21 H 7.711390 5.649228 5.725782 6.079699 4.265392 22 C 6.771467 4.999597 5.297170 5.646770 3.525425 23 H 7.498401 5.761509 6.175832 6.295310 4.235252 24 H 5.868902 4.258196 4.694487 4.945609 2.822096 25 C 7.530012 5.889021 6.000996 6.697128 4.579315 26 H 7.472670 5.776092 5.688917 6.619337 4.605704 27 H 8.584210 6.901142 7.024821 7.657286 5.532093 28 C 7.361384 6.079986 6.251569 6.998752 4.944801 29 H 8.123644 6.906901 6.960695 7.872679 5.864662 30 H 7.751837 6.561633 6.887487 7.417495 5.360577 31 C 6.027997 4.995411 5.161314 5.991993 4.126067 32 C 5.637105 4.608074 4.487687 5.672979 4.026625 33 C 5.397477 4.681912 5.101808 5.606454 3.912863 34 C 4.441372 3.726833 3.530843 4.817543 3.605017 35 H 6.447038 5.278963 4.986153 6.321924 4.677440 36 C 4.131245 3.815918 4.282945 4.737317 3.475483 37 H 6.065739 5.388800 5.943091 6.209756 4.496788 38 C 3.480855 3.189872 3.347979 4.224636 3.244555 39 H 4.506936 3.861563 3.365809 4.913004 4.024905 40 H 3.942166 4.012250 4.669118 4.770208 3.816177 11 12 13 14 15 11 H 0.000000 12 H 1.773408 0.000000 13 C 2.134752 2.154943 0.000000 14 H 3.027949 2.479607 1.090861 0.000000 15 H 2.464778 3.051145 1.090979 1.763450 0.000000 16 C 2.812646 2.814944 1.544278 2.147409 2.159959 17 H 3.799261 3.760675 2.134131 2.388871 2.467810 18 H 3.159127 2.615007 2.171512 2.491005 3.062083 19 C 2.877625 3.573211 2.604268 3.510959 2.811850 20 H 2.624671 3.788609 2.624563 3.649580 2.439235 21 H 3.962545 4.583470 3.434536 4.209192 3.533869 22 C 2.959199 3.557954 3.518588 4.421731 3.957856 23 H 3.846093 4.044115 4.116560 4.859938 4.695323 24 H 2.264625 2.698548 3.236220 4.100929 3.829298 25 C 3.737443 4.760068 4.720674 5.727092 4.912031 26 H 3.697784 5.025272 4.646612 5.709882 4.591241 27 H 4.760750 5.648959 5.510232 6.467865 5.709367 28 C 4.002997 5.003430 5.517990 6.513926 5.779580 29 H 4.862550 6.013968 6.411234 7.444172 6.548318 30 H 4.539869 5.197610 5.972826 6.884641 6.398236 31 C 3.135547 4.243582 5.043875 6.013966 5.289899 32 C 2.960261 4.472471 4.904741 5.915140 4.877225 33 C 3.151089 3.724526 5.093609 5.906523 5.558877 34 C 2.695679 4.143193 4.707126 5.598240 4.636022 35 H 3.604101 5.250948 5.297738 6.357358 5.089054 36 C 2.901925 3.319591 4.902094 5.587604 5.347251 37 H 3.877978 4.072571 5.601720 6.337498 6.207805 38 C 2.607086 3.502802 4.645642 5.365655 4.830750 39 H 3.216626 4.750272 4.970864 5.828746 4.673866 40 H 3.522701 3.405779 5.297058 5.810805 5.875317 16 17 18 19 20 16 C 0.000000 17 H 1.090750 0.000000 18 H 1.091088 1.756745 0.000000 19 C 1.543308 2.140516 2.174424 0.000000 20 H 2.157397 2.690196 3.014359 1.090960 0.000000 21 H 2.158307 2.261084 2.718974 1.090875 1.763066 22 C 2.576092 3.404512 2.616959 1.540260 2.171745 23 H 2.914793 3.590568 2.619780 2.162589 3.055347 24 H 2.680671 3.699745 2.555529 2.146597 2.602898 25 C 3.938171 4.675771 4.144232 2.566482 2.697716 26 H 4.041391 4.690503 4.511859 2.575474 2.278043 27 H 4.501755 5.082998 4.637301 3.094617 3.388210 28 C 5.005022 5.896216 5.065454 3.843532 3.870126 29 H 5.914324 6.745661 6.064075 4.628381 4.514428 30 H 5.340518 6.242370 5.178549 4.320709 4.581354 31 C 4.965156 5.970217 5.072125 4.094378 3.915697 32 C 5.111841 6.047892 5.480163 4.243066 3.707089 33 C 5.149600 6.226820 5.020332 4.646434 4.651815 34 C 5.323554 6.266165 5.716136 4.808777 4.198416 35 H 5.398355 6.217219 5.909581 4.322502 3.636383 36 C 5.358433 6.437804 5.275354 5.167035 5.051082 37 H 5.457402 6.520201 5.124048 5.005082 5.223623 38 C 5.388662 6.401811 5.565499 5.196427 4.805920 39 H 5.747152 6.586616 6.290764 5.263668 4.479479 40 H 5.806324 6.877251 5.563222 5.840196 5.844493 21 22 23 24 25 21 H 0.000000 22 C 2.143666 0.000000 23 H 2.391663 1.090796 0.000000 24 H 3.020153 1.085815 1.748202 0.000000 25 C 2.888770 1.546690 2.164669 2.178246 0.000000 26 H 2.869022 2.172046 2.995593 2.773058 1.090546 27 H 3.045170 2.163732 2.306338 2.997399 1.090651 28 C 4.360269 2.581873 3.115131 2.607910 1.541220 29 H 5.021083 3.507394 4.022095 3.660391 2.156502 30 H 4.789286 2.850795 3.028044 2.793751 2.156172 31 C 4.897143 3.058174 3.828486 2.581313 2.551941 32 C 5.072699 3.669470 4.643032 3.289352 3.123183 33 C 5.553245 3.537402 4.120604 2.701951 3.529800 34 C 5.764836 4.476884 5.474261 3.877923 4.299523 35 H 4.988008 3.926018 4.920314 3.833560 3.080479 36 C 6.190950 4.368014 5.037529 3.392222 4.602530 37 H 5.827528 3.701097 4.002645 2.897779 3.783983 38 C 6.244681 4.745456 5.612088 3.885288 4.900514 39 H 6.172395 5.196737 6.247568 4.704243 4.988136 40 H 6.871780 5.031346 5.556397 3.981008 5.452002 26 27 28 29 30 26 H 0.000000 27 H 1.758318 0.000000 28 C 2.142155 2.162553 0.000000 29 H 2.429889 2.480405 1.090636 0.000000 30 H 3.037731 2.459394 1.090884 1.763979 0.000000 31 C 2.804438 3.483280 1.524704 2.141898 2.152567 32 C 2.855940 4.123267 2.529142 2.805646 3.421680 33 C 3.991735 4.416927 2.531818 3.290974 2.610684 34 C 4.007958 5.358348 3.799275 4.175309 4.566270 35 H 2.493394 3.957843 2.740731 2.697739 3.785072 36 C 4.882087 5.586794 3.800184 4.515283 3.993850 37 H 4.482961 4.488500 2.747887 3.547624 2.369364 38 C 4.870085 5.967724 4.294506 4.875686 4.792223 39 H 4.489503 6.025677 4.656478 4.912881 5.517834 40 H 5.835138 6.388190 4.660467 5.425457 4.661707 31 32 33 34 35 31 C 0.000000 32 C 1.399006 0.000000 33 C 1.398320 2.414864 0.000000 34 C 2.423465 1.395491 2.790885 0.000000 35 H 2.161398 1.087077 3.403684 2.148463 0.000000 36 C 2.421617 2.788063 1.395821 2.415586 3.874951 37 H 2.162665 3.405022 1.087101 3.877685 4.309920 38 C 2.801201 2.420409 2.421894 1.398661 3.400208 39 H 3.402287 2.148164 3.877631 1.086966 2.460521 40 H 3.401766 3.875082 2.149772 3.404198 4.961876 36 37 38 39 40 36 C 0.000000 37 H 2.147986 0.000000 38 C 1.398053 3.400485 0.000000 39 H 3.405482 4.964317 2.163450 0.000000 40 H 1.087195 2.461490 2.160558 4.310009 0.000000 Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 3.144587 -0.785850 0.242046 2 1 20001034 3.443762 -0.709374 1.288265 3 1 20001034 3.859928 -1.442165 -0.255036 4 6 20001001 3.242824 0.613861 -0.398813 5 1 20001034 3.046303 0.536892 -1.468875 6 1 20001034 4.276023 0.944854 -0.285679 7 6 20001001 2.335824 1.710058 0.204185 8 1 20001034 2.382207 1.659874 1.292938 9 1 20001034 2.745818 2.673333 -0.102564 10 6 20001001 0.863329 1.660488 -0.251970 11 1 20001034 0.390454 0.784592 0.177083 12 1 20001034 0.823055 1.594602 -1.340057 13 6 20001001 0.068786 2.894797 0.204077 14 1 20001034 0.547803 3.783758 -0.208560 15 1 20001034 0.113415 2.965339 1.291857 16 6 20001001 -1.411120 2.904455 -0.237035 17 1 20001034 -1.824405 3.869238 0.059823 18 1 20001034 -1.472468 2.847043 -1.324883 19 6 20001001 -2.289633 1.808038 0.401624 20 1 20001034 -1.842553 1.509117 1.350813 21 1 20001034 -3.274923 2.225509 0.613588 22 6 20001001 -2.481919 0.576650 -0.503423 23 1 20001034 -3.148837 0.833829 -1.327387 24 1 20001034 -1.522491 0.320742 -0.942744 25 6 20001001 -3.066233 -0.634103 0.261369 26 1 20001034 -2.870937 -0.523470 1.328566 27 1 20001034 -4.148466 -0.650837 0.127159 28 6 20001001 -2.476171 -1.985672 -0.186345 29 1 20001034 -2.908994 -2.778657 0.424660 30 1 20001034 -2.761352 -2.167522 -1.223471 31 6 20001003 -0.957947 -2.036644 -0.055504 32 6 20001003 -0.364971 -1.887551 1.202815 33 6 20001003 -0.156402 -1.996123 -1.200573 34 6 20001003 0.993469 -1.586354 1.309192 35 1 20001033 -0.971099 -1.940088 2.103696 36 6 20001003 1.202261 -1.694137 -1.094938 37 1 20001033 -0.596595 -2.127643 -2.185824 38 6 20001003 1.768299 -1.428545 0.155508 39 1 20001033 1.423932 -1.408301 2.291279 40 1 20001033 1.800518 -1.600880 -1.997925 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6140858 0.4978343 0.3159117 Leave Link 202 at Fri Sep 25 14:49:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri Sep 25 14:49:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 40 primitive gaussians, 40 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 242.5328295652 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:49:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 1516.470852427 Non-bonded pair -1516.459028561 Harmonic stretch I 0.001615800 Harmonic bend I 0.005554554 Amber torsion 0.013450057 Improper torsion 0.000287157 Energy per function class: Coulomb 0.003138118 Vanderwaals 0.008685748 Stretching 0.001615800 Bending 0.005554554 Torsion 0.013450057 Out-of-plane 0.000287157 Energy= 0.032731433315 NIter= 0. Dipole moment= -0.043550 0.184684 -0.044848 Leave Link 402 at Fri Sep 25 14:49:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-4.35503109D-02 1.84683775D-01-4.48482438D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.012616283 RMS 0.002798951 Leave Link 716 at Fri Sep 25 14:49:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri Sep 25 14:49:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.0040797294 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 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:49:54 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 744 NPtTot= 93780 NUsed= 99409 NTot= 99441 NSgBfM= 102 102 102 102 102 NAtAll= 12 12. Leave Link 302 at Fri Sep 25 14:49:54 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Sep 25 14:49:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri Sep 25 14:49:55 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 99036 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=14874583. IEnd= 149836 IEndB= 149836 NGot= 157286400 MDV= 143364052 LenX= 143364052 LenY= 143353207 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -232.243099679628 DIIS: error= 2.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.243099679628 IErMin= 1 ErrMin= 2.54D-04 ErrMax= 2.54D-04 EMaxC= 1.00D-01 BMatC= 4.30D-06 BMatP= 4.30D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=4.70D-05 MaxDP=4.98D-04 OVMax= 1.20D-03 Cycle 2 Pass 1 IDiag 1: E= -232.243109350738 Delta-E= -0.000009671110 Rises=F Damp=F DIIS: error= 2.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -232.243109350738 IErMin= 2 ErrMin= 2.16D-05 ErrMax= 2.16D-05 EMaxC= 1.00D-01 BMatC= 9.59D-08 BMatP= 4.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-01 0.105D+01 Coeff: -0.539D-01 0.105D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=7.07D-06 MaxDP=6.50D-05 DE=-9.67D-06 OVMax= 2.09D-04 Cycle 3 Pass 1 IDiag 1: E= -232.243109458203 Delta-E= -0.000000107464 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.243109458203 IErMin= 2 ErrMin= 2.16D-05 ErrMax= 2.20D-05 EMaxC= 1.00D-01 BMatC= 8.25D-08 BMatP= 9.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-01 0.532D+00 0.511D+00 Coeff: -0.428D-01 0.532D+00 0.511D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=5.83D-05 DE=-1.07D-07 OVMax= 1.38D-04 Cycle 4 Pass 1 IDiag 1: E= -232.243109533434 Delta-E= -0.000000075231 Rises=F Damp=F DIIS: error= 9.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.243109533434 IErMin= 4 ErrMin= 9.93D-06 ErrMax= 9.93D-06 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 8.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.145D+00 0.286D+00 0.584D+00 Coeff: -0.150D-01 0.145D+00 0.286D+00 0.584D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.93D-05 DE=-7.52D-08 OVMax= 6.10D-05 Cycle 5 Pass 1 IDiag 1: E= -232.243109544480 Delta-E= -0.000000011047 Rises=F Damp=F DIIS: error= 3.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.243109544480 IErMin= 5 ErrMin= 3.00D-06 ErrMax= 3.00D-06 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 1.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-02 0.356D-01 0.117D+00 0.324D+00 0.528D+00 Coeff: -0.471D-02 0.356D-01 0.117D+00 0.324D+00 0.528D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=4.08D-07 MaxDP=7.96D-06 DE=-1.10D-08 OVMax= 1.89D-05 Cycle 6 Pass 1 IDiag 1: E= -232.243109545569 Delta-E= -0.000000001089 Rises=F Damp=F DIIS: error= 7.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -232.243109545569 IErMin= 6 ErrMin= 7.52D-07 ErrMax= 7.52D-07 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.979D-03-0.155D-01-0.155D-02 0.466D-01 0.272D+00 0.698D+00 Coeff: 0.979D-03-0.155D-01-0.155D-02 0.466D-01 0.272D+00 0.698D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.33D-06 DE=-1.09D-09 OVMax= 3.97D-06 Cycle 7 Pass 1 IDiag 1: E= -232.243109545690 Delta-E= -0.000000000121 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -232.243109545690 IErMin= 7 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 1.81D-12 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-03-0.633D-02-0.334D-02 0.878D-02 0.782D-01 0.234D+00 Coeff-Com: 0.688D+00 Coeff: 0.449D-03-0.633D-02-0.334D-02 0.878D-02 0.782D-01 0.234D+00 Coeff: 0.688D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=2.83D-07 DE=-1.21D-10 OVMax= 7.83D-07 Cycle 8 Pass 1 IDiag 1: E= -232.243109545692 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.99D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -232.243109545692 IErMin= 8 ErrMin= 5.99D-08 ErrMax= 5.99D-08 EMaxC= 1.00D-01 BMatC= 3.79D-13 BMatP= 1.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-03-0.132D-02-0.118D-02 0.363D-05 0.820D-02 0.341D-01 Coeff-Com: 0.328D+00 0.632D+00 Coeff: 0.103D-03-0.132D-02-0.118D-02 0.363D-05 0.820D-02 0.341D-01 Coeff: 0.328D+00 0.632D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=8.64D-09 MaxDP=1.18D-07 DE=-1.59D-12 OVMax= 4.63D-07 SCF Done: E(RB3LYP) = -232.243109546 A.U. after 8 cycles Convg = 0.8637D-08 -V/T = 2.0103 KE= 2.298747966628D+02 PE=-9.432980252809D+02 EE= 2.781760393429D+02 Leave Link 502 at Fri Sep 25 14:50:17 2009, MaxMem= 157286400 cpu: 22.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Sep 25 14:50:18 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Sep 25 14:50:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri Sep 25 14:50:24 2009, MaxMem= 157286400 cpu: 6.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.21690175D-02 1.24175606D-01-7.47569417D-03 ***** Axes restored to original set ***** Cartesian Forces: Max 0.012791548 RMS 0.002267787 Leave Link 716 at Fri Sep 25 14:50:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri Sep 25 14:50:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.0047343094 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:50:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 394.001751378 Non-bonded pair -393.992505402 Harmonic stretch I 0.000747711 Harmonic bend I 0.000066119 Amber torsion 0.005865614 Improper torsion 0.000287157 Energy per function class: Coulomb 0.003726114 Vanderwaals 0.005519862 Stretching 0.000747711 Bending 0.000066119 Torsion 0.005865614 Out-of-plane 0.000287157 Energy= 0.016212577015 NIter= 0. Dipole moment= -0.033293 0.138765 -0.041843 Leave Link 402 at Fri Sep 25 14:50:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-3.32930839D-02 1.38765135D-01-4.18426597D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.019115311 RMS 0.004335505 Leave Link 716 at Fri Sep 25 14:50:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.016212577015 ONIOM: gridpoint 2 method: high system: model energy: -232.243109545692 ONIOM: gridpoint 3 method: low system: real energy: 0.032731433315 ONIOM: extrapolated energy = -232.226590689392 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 8.74821009D-02 3.00951959D-02-1.46746489D-01 ONIOM: Dipole moment (Debye): X= 0.2224 Y= 0.0765 Z= -0.3730 Tot= 0.4409 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri Sep 25 14:50:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Rotating derivatives to standard orientation. Dipole =-3.24262446D-02 1.70094246D-01-1.04812783D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070443 0.000103188 0.000002527 2 1 0.000005549 -0.000000889 0.000001358 3 1 0.000003759 -0.000011015 -0.000003414 4 6 -0.000037971 -0.000001693 -0.000002622 5 1 0.000000041 -0.000005601 -0.000004162 6 1 0.000025853 0.000010569 0.000020982 7 6 0.000025172 -0.000004041 0.000008894 8 1 0.000001415 -0.000003487 -0.000003194 9 1 0.000001012 -0.000002362 -0.000003864 10 6 -0.000026185 -0.000038500 -0.000016622 11 1 0.000005922 -0.000004905 0.000016398 12 1 0.000002768 0.000006421 0.000005859 13 6 -0.000022490 0.000027222 0.000012324 14 1 0.000005567 -0.000002326 0.000003542 15 1 0.000011019 -0.000029224 0.000004432 16 6 -0.000031173 0.000014048 -0.000013827 17 1 0.000026414 -0.000010090 -0.000008430 18 1 0.000004631 -0.000003473 0.000007967 19 6 0.000015150 -0.000006024 0.000019195 20 1 0.000006234 -0.000011837 0.000012013 21 1 0.000001745 0.000002094 0.000005354 22 6 -0.000023546 -0.000014313 -0.000009992 23 1 -0.000008683 -0.000002941 -0.000003908 24 1 0.000027533 -0.000007652 -0.000002999 25 6 -0.000006563 -0.000029116 0.000020008 26 1 -0.000007165 0.000017420 0.000002112 27 1 -0.000005410 -0.000000398 0.000010289 28 6 0.000011501 0.000017751 0.000060151 29 1 0.000006882 0.000014753 -0.000004721 30 1 0.000012094 -0.000001956 -0.000002247 31 6 0.000242424 -0.000274220 -0.000028311 32 6 -0.000013249 0.000209760 -0.000015403 33 6 -0.000455254 0.000044162 -0.000397968 34 6 -0.000104732 0.000065998 -0.000017047 35 1 0.000030188 -0.000019856 -0.000031548 36 6 0.000099130 0.000102150 0.000147440 37 1 -0.000028443 -0.000004318 0.000005844 38 6 -0.000005854 -0.000148763 0.000101400 39 1 0.000049558 -0.000013302 -0.000019603 40 1 0.000084713 0.000016767 0.000121794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455254 RMS 0.000076446 Leave Link 716 at Fri Sep 25 14:50:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000269084 RMS 0.000066893 Search for a local minimum. Step number 11 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .66893D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -5.17D-06 DEPred=-3.97D-06 R= 1.30D+00 SS= 1.41D+00 RLast= 1.59D-02 DXNew= 1.4270D+00 4.7555D-02 Trust test= 1.30D+00 RLast= 1.59D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01739 0.01963 0.02117 0.02249 0.02410 Eigenvalues --- 0.02601 0.03026 0.03373 0.03806 0.09050 Eigenvalues --- 0.15261 0.15955 0.16043 0.21398 0.22728 Eigenvalues --- 0.23287 0.24563 0.27636 0.28312 0.30398 Eigenvalues --- 0.31518 0.35015 0.37219 0.37255 0.39411 Eigenvalues --- 0.41407 0.42336 0.45119 0.46524 0.49788 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.34444606D-07. DIIS coeffs: 0.79818 0.38208 -0.43122 0.23578 0.01517 Iteration 1 RMS(Cart)= 0.00057935 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000478 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87506 -0.00008 -0.00014 -0.00015 -0.00029 2.87478 R2 2.88127 0.00003 0.00001 -0.00003 -0.00002 2.88125 R3 2.64374 -0.00016 -0.00015 -0.00044 -0.00059 2.64314 R4 2.64244 0.00027 0.00028 0.00050 0.00079 2.64323 R5 2.63710 0.00000 0.00008 -0.00003 0.00004 2.63714 R6 2.05428 0.00003 0.00016 0.00002 0.00019 2.05446 R7 2.63772 -0.00023 -0.00028 -0.00071 -0.00099 2.63673 R8 2.05432 -0.00001 0.00005 -0.00003 0.00002 2.05434 R9 4.06248 -0.00017 -0.00094 -0.00107 -0.00201 4.06047 R10 2.64309 -0.00007 -0.00010 -0.00018 -0.00028 2.64280 R11 2.05407 0.00002 0.00010 0.00002 0.00012 2.05419 R12 2.64194 0.00001 -0.00006 0.00015 0.00009 2.64203 R13 2.05450 0.00004 -0.00008 -0.00013 -0.00021 2.05429 A1 2.08941 0.00002 0.00025 0.00003 0.00028 2.08969 A2 2.09387 0.00004 -0.00003 0.00012 0.00010 2.09396 A3 2.08345 -0.00005 -0.00021 0.00006 -0.00015 2.08330 A4 2.09921 0.00001 0.00012 -0.00003 0.00008 2.09929 A5 2.09890 0.00001 0.00000 0.00020 0.00020 2.09911 A6 2.08292 -0.00003 -0.00005 -0.00024 -0.00028 2.08264 A7 2.09700 0.00003 0.00019 -0.00012 0.00007 2.09707 A8 2.10198 0.00000 -0.00021 0.00008 -0.00013 2.10185 A9 2.08163 -0.00003 0.00005 0.00010 0.00014 2.08178 A10 2.09526 0.00000 0.00011 -0.00013 -0.00002 2.09524 A11 2.08258 -0.00004 -0.00017 -0.00018 -0.00035 2.08223 A12 2.10295 0.00004 0.00004 0.00028 0.00032 2.10327 A13 2.09773 -0.00003 0.00007 -0.00003 0.00005 2.09779 A14 2.08441 0.00001 -0.00054 -0.00028 -0.00081 2.08360 A15 2.09877 0.00002 0.00043 0.00032 0.00076 2.09953 A16 2.09657 0.00005 -0.00002 0.00008 0.00008 2.09664 A17 2.09137 -0.00010 -0.00007 -0.00018 -0.00024 2.09113 A18 2.08522 0.00004 -0.00009 0.00011 0.00002 2.08524 D1 -2.85162 -0.00005 -0.00173 0.00005 -0.00168 -2.85330 D2 0.21913 -0.00005 -0.00064 -0.00109 -0.00173 0.21740 D3 0.09602 0.00000 -0.00165 0.00132 -0.00033 0.09568 D4 -3.11642 0.00000 -0.00057 0.00018 -0.00039 -3.11681 D5 2.85060 0.00006 0.00166 0.00046 0.00212 2.85273 D6 -0.21342 0.00003 0.00122 -0.00039 0.00083 -0.21259 D7 -0.09653 0.00002 0.00155 -0.00081 0.00075 -0.09578 D8 3.12264 -0.00001 0.00111 -0.00166 -0.00054 3.12210 D9 0.00295 -0.00002 0.00055 -0.00075 -0.00020 0.00276 D10 3.07062 -0.00003 0.00022 -0.00114 -0.00091 3.06971 D11 -3.06844 -0.00002 -0.00053 0.00036 -0.00016 -3.06860 D12 -0.00077 -0.00003 -0.00086 -0.00002 -0.00088 -0.00165 D13 -0.00181 -0.00003 -0.00038 -0.00029 -0.00067 -0.00248 D14 -3.07120 -0.00002 -0.00012 -0.00055 -0.00066 -3.07186 D15 3.06311 0.00001 0.00005 0.00055 0.00060 3.06371 D16 -0.00628 0.00002 0.00031 0.00029 0.00061 -0.00567 D17 2.88826 -0.00006 -0.00055 -0.00028 -0.00082 2.88743 D18 -0.10141 0.00000 0.00062 -0.00035 0.00027 -0.10114 D19 -0.17854 -0.00004 -0.00021 0.00013 -0.00007 -0.17861 D20 3.11498 0.00002 0.00097 0.00006 0.00103 3.11601 D21 -2.88921 0.00006 0.00045 0.00077 0.00122 -2.88799 D22 0.10092 0.00002 -0.00072 0.00087 0.00015 0.10107 D23 0.17958 0.00005 0.00012 0.00101 0.00114 0.18073 D24 -3.11347 0.00000 -0.00104 0.00111 0.00008 -3.11340 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.002212 0.001800 NO RMS Displacement 0.000579 0.001200 YES Maximum MM Force 0.000039 0.000450 YES RMS MM Force 0.000014 0.000300 YES Predicted change in Energy=-9.751859D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NRF= 0 NRA= 0 NVA= 28 HaveQM=F NVQ= 0 Convergence limit is 0.300E-04 MaxStp= 5000 StMxLn= 1.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00004500 0.00003000 0.00018000 0.00012000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00034453 0.00007053 0.00034453 0.00007053 0.0327356 ---+ 2 0 0 F F 1.36D+00 0.00034453 0.00007053 0.00046833 0.00009588 0.0327353 ---+ 3 0 0 F T 4.16D+00 0.00012399 0.00003573 0.00076807 0.00016641 0.0327351 ---- 4 0 0 F F -4.43D-01 0.00012399 0.00003573 0.00034052 0.00007378 0.0327351 ---+ 5 0 0 F T 4.06D+00 0.00007050 0.00001948 0.00029377 0.00009263 0.0327350 -+-+ 6 0 0 F T 2.20D+00 0.00007387 0.00002379 0.00033079 0.00009263 0.0327349 -+-+ 7 0 0 F F 7.33D-01 0.00007387 0.00002379 0.00024247 0.00006790 0.0327348 -+-+ 8 0 0 F T 8.50D+00 0.00006404 0.00001701 0.00061558 0.00016053 0.0327348 -+-- 9 0 0 T F 2.63D-01 0.00006404 0.00001701 0.00016171 0.00004217 0.0327350 -+++ 10 0 0 F T 3.74D+00 0.00003710 0.00000952 0.00013004 0.00004217 0.0327348 ==== Largest displacement in micro-iterations: 1.23D-03 Leave Link 103 at Fri Sep 25 14:50:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 -0.008639 0.873774 1.361811 2 1 20001034 0.119009 -0.205562 1.268697 3 1 20001034 -1.039627 1.055458 1.667685 4 6 20001001 0.206125 1.513529 -0.025179 5 1 20001034 -0.018838 2.579399 0.028683 6 1 20001034 -0.524430 1.065300 -0.699804 7 6 20001001 1.602040 1.322549 -0.659801 8 1 20001034 1.915672 0.284663 -0.539186 9 1 20001034 1.500537 1.517860 -1.728255 10 6 20001001 2.698848 2.259373 -0.113810 11 1 20001034 2.928802 1.976366 0.906961 12 1 20001034 2.337141 3.288374 -0.129113 13 6 20001001 3.998797 2.173961 -0.929560 14 1 20001034 3.774141 2.440414 -1.963248 15 1 20001034 4.358236 1.143889 -0.920276 16 6 20001001 5.129346 3.102223 -0.434583 17 1 20001034 5.945603 3.019264 -1.153370 18 1 20001034 4.789030 4.138784 -0.449432 19 6 20001001 5.699638 2.751805 0.956073 20 1 20001034 5.526608 1.692105 1.149380 21 1 20001034 6.777783 2.917669 0.946418 22 6 20001001 5.100316 3.601284 2.092463 23 1 20001034 5.490108 4.618030 2.028486 24 1 20001034 4.026832 3.665648 1.942739 25 6 20001001 5.417490 3.024872 3.492320 26 1 20001034 5.655783 1.964087 3.407418 27 1 20001034 6.299106 3.527114 3.892389 28 6 20001001 4.253179 3.165983 4.492105 29 1 20001034 4.541355 2.702045 5.436118 30 1 20001034 4.077012 4.226180 4.679038 31 6 20001003 2.968624 2.512761 3.994199 32 6 20001003 2.941800 1.136796 3.744526 33 6 20001003 1.899821 3.308123 3.568142 34 6 20001003 1.916578 0.580509 2.978416 35 1 20001033 3.753697 0.501320 4.089408 36 6 20001003 0.874609 2.752564 2.801886 37 1 20001033 1.894279 4.376499 3.769015 38 6 20001003 0.911532 1.399094 2.453404 39 1 20001033 1.947269 -0.479068 2.737604 40 1 20001033 0.084112 3.395140 2.422465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090839 0.000000 3 H 1.090643 1.758351 0.000000 4 C 1.542450 2.153364 2.151166 0.000000 5 H 2.164830 3.051662 2.459823 1.090682 0.000000 6 H 2.133771 2.429836 2.422917 1.090752 1.754654 7 C 2.623471 2.872909 3.530854 1.545250 2.163545 8 H 2.768360 2.595527 3.768049 2.167226 3.054606 9 H 3.498709 3.722972 4.265987 2.139156 2.553859 10 C 3.380507 3.826591 4.312694 2.603422 2.740171 11 H 3.170356 3.575835 4.144297 2.914802 3.134262 12 H 3.681825 4.368246 4.429103 2.775267 2.465397 13 C 4.795875 5.054426 5.777754 3.954547 4.150181 14 H 5.274448 5.550373 6.186609 4.164848 4.286466 15 H 4.934620 4.958191 5.986842 4.263550 4.703189 16 C 5.881488 6.240679 6.831178 5.189380 5.195359 17 H 6.810452 7.086261 7.785134 6.040005 6.096334 18 H 6.079352 6.605634 6.925483 5.298582 5.076994 19 C 6.022961 6.323541 6.985820 5.716194 5.795752 20 H 5.599442 5.732146 6.617356 5.451515 5.726711 21 H 7.099689 7.361909 8.068454 6.789867 6.866638 22 C 5.837344 6.323296 6.660372 5.726800 5.613303 23 H 6.685815 7.258995 7.447115 6.463431 6.205136 24 H 4.941363 5.541812 5.705940 4.806467 4.605540 25 C 6.213627 6.591972 6.993014 6.466474 6.461338 26 H 6.120373 6.319602 6.977162 6.456353 6.632932 27 H 7.296005 7.681811 8.057009 7.518396 7.466110 28 C 5.763337 6.232899 6.359674 6.286104 6.206154 29 H 6.375343 6.736373 6.932510 7.073370 7.074656 30 H 6.239805 6.851025 6.730655 6.668725 6.411995 31 C 4.298819 4.789357 4.858238 4.978481 4.965349 32 C 3.801526 3.987455 4.491285 4.672956 4.965276 33 C 3.799496 4.561218 4.162522 4.359028 4.091462 34 C 2.530983 2.602364 3.268446 3.580190 4.054913 35 H 4.661939 4.654788 5.398867 5.526270 5.919453 36 C 2.526617 3.416446 2.798371 3.158224 2.918714 37 H 4.656695 5.513479 4.904355 5.044043 4.569428 38 C 1.521266 2.146286 2.131305 2.579549 2.852715 39 H 2.747465 2.361150 3.524351 3.825572 4.534099 40 H 2.736946 3.781197 2.703071 3.089710 2.531052 6 7 8 9 10 6 H 0.000000 7 C 2.142347 0.000000 8 H 2.566962 1.090926 0.000000 9 H 2.315818 1.090890 1.762667 0.000000 10 C 3.486936 1.542315 2.166516 2.142948 0.000000 11 H 3.916190 2.154650 2.445328 3.032248 1.083948 12 H 3.668288 2.164827 3.060732 2.528218 1.090830 13 C 4.662779 2.557757 2.839234 2.703644 1.537078 14 H 4.686677 2.768866 3.182628 2.464874 2.146963 15 H 4.888273 2.774236 2.617177 2.993180 2.155982 16 C 6.015362 3.957253 4.275194 4.165579 2.592414 17 H 6.773849 4.689242 4.908727 4.726872 3.492783 18 H 6.143440 4.258209 4.808169 4.395318 2.830845 19 C 6.657722 4.630782 4.758255 5.134266 3.223644 20 H 6.358257 4.337274 4.227411 4.951807 3.148597 21 H 7.711267 5.649130 5.725370 6.079693 4.265577 22 C 6.772425 5.000553 5.297877 5.647739 3.526388 23 H 7.499342 5.762305 6.176374 6.296097 4.236015 24 H 5.870165 4.259454 4.695531 4.946854 2.823215 25 C 7.531284 5.890304 6.002042 6.698359 4.580521 26 H 7.474766 5.778121 5.690745 6.621203 4.607570 27 H 8.585419 6.902534 7.026153 7.658656 5.533412 28 C 7.361680 6.080208 6.251386 6.999016 4.944930 29 H 8.123463 6.906723 6.960043 7.872554 5.864511 30 H 7.752185 6.561994 6.887438 7.417993 5.360882 31 C 6.027457 4.994385 5.159914 5.990959 4.124648 32 C 5.636659 4.607338 4.486564 5.672193 4.025662 33 C 5.396537 4.680457 5.100167 5.605023 3.910894 34 C 4.441041 3.726417 3.530021 4.817102 3.604496 35 H 6.446472 5.278166 4.984893 6.321019 4.676590 36 C 4.131102 3.815413 4.282185 4.736925 3.474532 37 H 6.065026 5.387618 5.941732 6.208609 4.495095 38 C 3.480823 3.189782 3.347514 4.224607 3.244251 39 H 4.506678 3.861007 3.364764 4.912350 4.024238 40 H 3.942973 4.012493 4.669160 4.770630 3.815692 11 12 13 14 15 11 H 0.000000 12 H 1.773380 0.000000 13 C 2.134652 2.154932 0.000000 14 H 3.027876 2.479527 1.090862 0.000000 15 H 2.464770 3.051160 1.091023 1.763501 0.000000 16 C 2.812417 2.815026 1.544283 2.147414 2.159995 17 H 3.799169 3.760654 2.134169 2.388769 2.468015 18 H 3.158528 2.614873 2.171524 2.491205 3.062135 19 C 2.877717 3.573783 2.604299 3.510974 2.811661 20 H 2.624532 3.788841 2.624572 3.649597 2.439079 21 H 3.962608 4.584047 3.434407 4.209013 3.533419 22 C 2.959940 3.559276 3.518979 4.422120 3.958038 23 H 3.846622 4.045296 4.116736 4.860092 4.695315 24 H 2.265432 2.699993 3.236667 4.101437 3.829615 25 C 3.738585 4.761592 4.721203 5.727601 4.912343 26 H 3.699847 5.027343 4.647475 5.710650 4.591872 27 H 4.761990 5.650366 5.511227 6.468759 5.710383 28 C 4.002802 5.004182 5.517542 6.513640 5.778734 29 H 4.862120 6.014494 6.410546 7.443634 6.547146 30 H 4.539671 5.198552 5.972779 6.884813 6.397805 31 C 3.133743 4.242882 5.041770 6.012093 5.287428 32 C 2.959193 4.472134 4.903063 5.913619 4.875112 33 C 3.148692 3.723081 5.091301 5.904428 5.556402 34 C 2.695170 4.143205 4.706060 5.597306 4.634532 35 H 3.603357 5.250735 5.296021 6.355718 5.086776 36 C 2.900506 3.319164 4.900920 5.586701 5.345837 37 H 3.875852 4.071308 5.599712 6.335704 6.205667 38 C 2.606551 3.503018 4.645005 5.365230 4.829763 39 H 3.216181 4.750125 4.969449 5.827422 4.671920 40 H 3.521638 3.405597 5.296424 5.810533 5.874536 16 17 18 19 20 16 C 0.000000 17 H 1.090785 0.000000 18 H 1.091098 1.756848 0.000000 19 C 1.543357 2.140510 2.174479 0.000000 20 H 2.157589 2.690644 3.014375 1.090996 0.000000 21 H 2.158372 2.260963 2.719312 1.090871 1.763134 22 C 2.576017 3.404216 2.616684 1.540189 2.171657 23 H 2.914538 3.589950 2.619402 2.162584 3.055356 24 H 2.680419 3.699376 2.554855 2.146369 2.602618 25 C 3.938220 4.675615 4.144052 2.566461 2.697693 26 H 4.041468 4.690222 4.511747 2.575173 2.278025 27 H 4.502395 5.083558 4.637443 3.095548 3.389411 28 C 5.004397 5.895525 5.064806 3.842826 3.868818 29 H 5.913629 6.744917 6.063437 4.627624 4.512962 30 H 5.340394 6.242216 5.178398 4.320551 4.580540 31 C 4.962892 5.967949 5.069880 4.092162 3.912768 32 C 5.110109 6.046148 5.478455 4.241391 3.704644 33 C 5.147235 6.224505 5.017811 4.644459 4.649248 34 C 5.322545 6.265160 5.715107 4.807904 4.196825 35 H 5.396629 6.215402 5.907971 4.320782 3.633861 36 C 5.357218 6.436627 5.274028 5.166037 5.049401 37 H 5.455243 6.518067 5.121659 5.003302 5.221329 38 C 5.388049 6.401222 5.564831 5.195939 4.804712 39 H 5.745783 6.585186 6.289464 5.262382 4.477512 40 H 5.805421 6.876406 5.562109 5.839377 5.843102 21 22 23 24 25 21 H 0.000000 22 C 2.143512 0.000000 23 H 2.391695 1.090781 0.000000 24 H 3.019910 1.085784 1.748016 0.000000 25 C 2.888513 1.546754 2.164771 2.178468 0.000000 26 H 2.867878 2.172111 2.995382 2.773820 1.090531 27 H 3.046194 2.163870 2.306232 2.997258 1.090664 28 C 4.359723 2.581746 3.115742 2.607713 1.541137 29 H 5.020509 3.507292 4.022821 3.660187 2.156428 30 H 4.789448 2.850968 3.029160 2.793572 2.155996 31 C 4.895162 3.057056 3.828062 2.580202 2.551683 32 C 5.071063 3.669088 4.643022 3.289198 3.123697 33 C 5.551613 3.536487 4.120262 2.700729 3.529869 34 C 5.763909 4.477296 5.474857 3.878645 4.300627 35 H 4.986204 3.925678 4.920347 3.833505 3.081077 36 C 6.190112 4.368090 5.037950 3.392399 4.603110 37 H 5.826135 3.700062 4.002220 2.896270 3.783711 38 C 6.244195 4.746138 5.612972 3.886276 4.901648 39 H 6.170902 5.196843 6.247797 4.704792 4.988950 40 H 6.871094 5.031273 5.556570 3.981000 5.452212 26 27 28 29 30 26 H 0.000000 27 H 1.758441 0.000000 28 C 2.142055 2.162382 0.000000 29 H 2.429435 2.480631 1.090617 0.000000 30 H 3.037531 2.458701 1.090869 1.764022 0.000000 31 C 2.804671 3.483014 1.524693 2.142065 2.152517 32 C 2.857229 4.123953 2.529069 2.805364 3.421449 33 C 3.992432 4.416651 2.532233 3.291560 2.610954 34 C 4.009986 5.359513 3.799426 4.175005 4.566236 35 H 2.494540 3.958958 2.740817 2.697632 3.785073 36 C 4.883440 5.586976 3.800328 4.515170 3.993824 37 H 4.483235 4.487670 2.748202 3.548245 2.369612 38 C 4.872091 5.968676 4.294741 4.875436 4.792298 39 H 4.491184 6.026733 4.656382 4.912305 5.517638 40 H 5.836229 6.387821 4.660155 5.424897 4.661116 31 32 33 34 35 31 C 0.000000 32 C 1.398691 0.000000 33 C 1.398737 2.414848 0.000000 34 C 2.423265 1.395514 2.790687 0.000000 35 H 2.161319 1.087175 3.403926 2.148390 0.000000 36 C 2.421573 2.787930 1.395297 2.415509 3.874914 37 H 2.162971 3.404934 1.087110 3.877510 4.310116 38 C 2.801059 2.420285 2.421517 1.398511 3.400060 39 H 3.401947 2.148022 3.877481 1.087031 2.460024 40 H 3.401375 3.874835 2.148709 3.404285 4.961728 36 37 38 39 40 36 C 0.000000 37 H 2.147610 0.000000 38 C 1.398100 3.400230 0.000000 39 H 3.405610 4.964187 2.163565 0.000000 40 H 1.087083 2.460278 2.160968 4.310471 0.000000 Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 3.144120 -0.787124 0.241897 2 1 20001034 3.443411 -0.710831 1.288096 3 1 20001034 3.859097 -1.443780 -0.255208 4 6 20001001 3.243429 0.612383 -0.398939 5 1 20001034 3.047187 0.535630 -1.469073 6 1 20001034 4.276738 0.942681 -0.285297 7 6 20001001 2.336878 1.708782 0.204277 8 1 20001034 2.383030 1.658204 1.293053 9 1 20001034 2.747317 2.671942 -0.102162 10 6 20001001 0.864479 1.659698 -0.252195 11 1 20001034 0.391093 0.783766 0.176282 12 1 20001034 0.824405 1.594331 -1.340327 13 6 20001001 0.070294 2.893989 0.204322 14 1 20001034 0.549589 3.782982 -0.207923 15 1 20001034 0.114899 2.964037 1.292179 16 6 20001001 -1.409597 2.904267 -0.236845 17 1 20001034 -1.822532 3.869223 0.060070 18 1 20001034 -1.470933 2.846823 -1.324702 19 6 20001001 -2.288617 1.808223 0.401874 20 1 20001034 -1.841333 1.508415 1.350729 21 1 20001034 -3.273526 2.226282 0.614433 22 6 20001001 -2.482307 0.577468 -0.503613 23 1 20001034 -3.149075 0.835580 -1.327387 24 1 20001034 -1.523217 0.321131 -0.943346 25 6 20001001 -3.067569 -0.633103 0.260871 26 1 20001034 -2.873252 -0.522357 1.328220 27 1 20001034 -4.149665 -0.649929 0.125470 28 6 20001001 -2.477157 -1.984673 -0.186092 29 1 20001034 -2.909799 -2.777460 0.425263 30 1 20001034 -2.762216 -2.166967 -1.223158 31 6 20001003 -0.958913 -2.034782 -0.055273 32 6 20001003 -0.365832 -1.886490 1.202742 33 6 20001003 -0.157073 -1.994335 -1.200647 34 6 20001003 0.992902 -1.586536 1.309172 35 1 20001033 -0.971817 -1.938566 2.103864 36 6 20001003 1.201453 -1.694203 -1.094908 37 1 20001033 -0.597373 -2.125769 -2.185873 38 6 20001003 1.767812 -1.429451 0.155624 39 1 20001033 1.423037 -1.408273 2.291436 40 1 20001033 1.799125 -1.601787 -1.998234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6143984 0.4977480 0.3159618 Leave Link 202 at Fri Sep 25 14:50:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri Sep 25 14:50:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 40 primitive gaussians, 40 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 242.5438014522 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:50:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 1516.571097852 Non-bonded pair -1516.559252391 Harmonic stretch I 0.001613958 Harmonic bend I 0.005548731 Amber torsion 0.013440385 Improper torsion 0.000286273 Energy per function class: Coulomb 0.003138603 Vanderwaals 0.008706858 Stretching 0.001613958 Bending 0.005548731 Torsion 0.013440385 Out-of-plane 0.000286273 Energy= 0.032734808340 NIter= 0. Dipole moment= -0.043767 0.184386 -0.044877 Leave Link 402 at Fri Sep 25 14:50:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-4.37666002D-02 1.84386359D-01-4.48766215D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.012709013 RMS 0.002812796 Leave Link 716 at Fri Sep 25 14:50:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri Sep 25 14:50:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.0143711142 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 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:50:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 744 NPtTot= 93780 NUsed= 99409 NTot= 99441 NSgBfM= 102 102 102 102 102 NAtAll= 12 12. Leave Link 302 at Fri Sep 25 14:50:26 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Sep 25 14:50:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri Sep 25 14:50:26 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 99036 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=14874583. IEnd= 149836 IEndB= 149836 NGot= 157286400 MDV= 143364052 LenX= 143364052 LenY= 143353207 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -232.243128432818 DIIS: error= 1.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.243128432818 IErMin= 1 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 7.45D-07 BMatP= 7.45D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=2.26D-04 OVMax= 5.03D-04 Cycle 2 Pass 1 IDiag 1: E= -232.243130101280 Delta-E= -0.000001668462 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -232.243130101280 IErMin= 2 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 7.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-01 0.101D+01 Coeff: -0.131D-01 0.101D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=3.72D-06 MaxDP=7.98D-05 DE=-1.67D-06 OVMax= 1.33D-04 Cycle 3 Pass 1 IDiag 1: E= -232.243130101668 Delta-E= -0.000000000388 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.243130101668 IErMin= 2 ErrMin= 1.20D-05 ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 4.07D-08 BMatP= 2.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-01 0.574D+00 0.467D+00 Coeff: -0.409D-01 0.574D+00 0.467D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=5.30D-05 DE=-3.88D-10 OVMax= 1.05D-04 Cycle 4 Pass 1 IDiag 1: E= -232.243130142828 Delta-E= -0.000000041160 Rises=F Damp=F DIIS: error= 6.18D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.243130142828 IErMin= 4 ErrMin= 6.18D-06 ErrMax= 6.18D-06 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 2.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.183D+00 0.252D+00 0.583D+00 Coeff: -0.183D-01 0.183D+00 0.252D+00 0.583D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=7.12D-07 MaxDP=9.95D-06 DE=-4.12D-08 OVMax= 3.53D-05 Cycle 5 Pass 1 IDiag 1: E= -232.243130145954 Delta-E= -0.000000003125 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.243130145954 IErMin= 5 ErrMin= 1.74D-06 ErrMax= 1.74D-06 EMaxC= 1.00D-01 BMatC= 3.37D-10 BMatP= 2.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-02 0.491D-01 0.102D+00 0.333D+00 0.523D+00 Coeff: -0.632D-02 0.491D-01 0.102D+00 0.333D+00 0.523D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=4.83D-06 DE=-3.13D-09 OVMax= 8.78D-06 Cycle 6 Pass 1 IDiag 1: E= -232.243130146317 Delta-E= -0.000000000364 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -232.243130146317 IErMin= 6 ErrMin= 2.89D-07 ErrMax= 2.89D-07 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 3.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-03-0.128D-01 0.242D-03 0.447D-01 0.205D+00 0.762D+00 Coeff: 0.569D-03-0.128D-01 0.242D-03 0.447D-01 0.205D+00 0.762D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=5.70D-08 MaxDP=8.59D-07 DE=-3.64D-10 OVMax= 1.99D-06 Cycle 7 Pass 1 IDiag 1: E= -232.243130146336 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -232.243130146336 IErMin= 7 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 1.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.662D-03-0.938D-02-0.593D-02 0.352D-02 0.702D-01 0.364D+00 Coeff-Com: 0.577D+00 Coeff: 0.662D-03-0.938D-02-0.593D-02 0.352D-02 0.702D-01 0.364D+00 Coeff: 0.577D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=2.26D-07 DE=-1.81D-11 OVMax= 5.52D-07 Cycle 8 Pass 1 IDiag 1: E= -232.243130146336 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.27D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -232.243130146336 IErMin= 8 ErrMin= 4.27D-08 ErrMax= 4.27D-08 EMaxC= 1.00D-01 BMatC= 7.79D-14 BMatP= 1.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-03-0.195D-02-0.174D-02-0.112D-02 0.762D-02 0.515D-01 Coeff-Com: 0.191D+00 0.754D+00 Coeff: 0.161D-03-0.195D-02-0.174D-02-0.112D-02 0.762D-02 0.515D-01 Coeff: 0.191D+00 0.754D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=5.21D-09 MaxDP=7.93D-08 DE=-9.66D-13 OVMax= 3.34D-07 SCF Done: E(RB3LYP) = -232.243130146 A.U. after 8 cycles Convg = 0.5208D-08 -V/T = 2.0103 KE= 2.298761072597D+02 PE=-9.433196906207D+02 EE= 2.781860821004D+02 Leave Link 502 at Fri Sep 25 14:50:48 2009, MaxMem= 157286400 cpu: 22.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Sep 25 14:50:49 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Sep 25 14:50:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri Sep 25 14:50:56 2009, MaxMem= 157286400 cpu: 6.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.23000378D-02 1.23978222D-01-7.53518542D-03 ***** Axes restored to original set ***** Cartesian Forces: Max 0.012772116 RMS 0.002267604 Leave Link 716 at Fri Sep 25 14:50:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri Sep 25 14:50:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.0062688757 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:50:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy and first derivatives. Energy per function type: Direct non-bonded 394.124040910 Non-bonded pair -394.114789476 Harmonic stretch I 0.000748376 Harmonic bend I 0.000068794 Amber torsion 0.005841341 Improper torsion 0.000286273 Energy per function class: Coulomb 0.003726377 Vanderwaals 0.005525057 Stretching 0.000748376 Bending 0.000068794 Torsion 0.005841341 Out-of-plane 0.000286273 Energy= 0.016196217814 NIter= 0. Dipole moment= -0.033509 0.138550 -0.041855 Leave Link 402 at Fri Sep 25 14:50:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-3.35093958D-02 1.38549622D-01-4.18549425D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.018826903 RMS 0.004343309 Leave Link 716 at Fri Sep 25 14:50:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.016196217814 ONIOM: gridpoint 2 method: high system: model energy: -232.243130146336 ONIOM: gridpoint 3 method: low system: real energy: 0.032734808340 ONIOM: extrapolated energy = -232.226591555811 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 8.75443654D-02 3.02397919D-02-1.46390166D-01 ONIOM: Dipole moment (Debye): X= 0.2225 Y= 0.0769 Z= -0.3721 Tot= 0.4403 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri Sep 25 14:50:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Rotating derivatives to standard orientation. Dipole =-3.25572422D-02 1.69814959D-01-1.05568644D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067945 -0.000006787 0.000047620 2 1 0.000000493 -0.000002031 -0.000002527 3 1 -0.000010247 -0.000020468 0.000002905 4 6 0.000021415 -0.000005122 0.000001243 5 1 0.000010853 -0.000005042 -0.000006416 6 1 0.000004558 0.000013807 -0.000008027 7 6 0.000021427 0.000001355 0.000037102 8 1 -0.000003772 0.000011883 -0.000011335 9 1 0.000009247 0.000000130 -0.000017383 10 6 -0.000009707 -0.000016727 -0.000004643 11 1 -0.000001008 -0.000006398 -0.000009840 12 1 0.000007452 0.000004093 0.000000720 13 6 0.000014499 0.000009055 -0.000003510 14 1 0.000006281 -0.000002902 0.000003525 15 1 0.000005422 -0.000004846 0.000000269 16 6 -0.000002455 -0.000008897 -0.000000456 17 1 0.000005639 -0.000001517 -0.000001964 18 1 0.000010203 -0.000006984 -0.000000431 19 6 0.000019704 -0.000012538 0.000003358 20 1 0.000008345 0.000005207 -0.000006790 21 1 0.000005401 -0.000006655 -0.000004440 22 6 -0.000014586 -0.000004294 -0.000000845 23 1 0.000013967 -0.000002244 -0.000001380 24 1 0.000013840 -0.000008366 0.000001372 25 6 -0.000016467 0.000001155 -0.000000500 26 1 0.000002616 0.000008552 0.000003932 27 1 0.000000613 -0.000014402 -0.000005726 28 6 0.000004037 0.000030122 -0.000029099 29 1 -0.000004014 0.000006842 0.000007933 30 1 0.000002361 0.000003123 0.000008848 31 6 -0.000006268 0.000012292 0.000016612 32 6 0.000096575 0.000021851 0.000021934 33 6 -0.000007281 0.000017273 0.000002331 34 6 -0.000063628 -0.000010621 -0.000067580 35 1 -0.000007439 0.000033854 -0.000038021 36 6 -0.000027349 0.000055336 0.000035089 37 1 -0.000011673 -0.000008262 -0.000006619 38 6 -0.000014391 -0.000087728 0.000008939 39 1 -0.000001706 0.000028346 -0.000006650 40 1 -0.000015013 -0.000021448 0.000030451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096575 RMS 0.000021319 Leave Link 716 at Fri Sep 25 14:50:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000093651 RMS 0.000019330 Search for a local minimum. Step number 12 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19330D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -8.66D-07 DEPred=-9.75D-07 R= 8.88D-01 Trust test= 8.88D-01 RLast= 5.30D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01679 0.02016 0.02099 0.02250 0.02397 Eigenvalues --- 0.02674 0.02964 0.03549 0.04497 0.07947 Eigenvalues --- 0.15431 0.15959 0.16077 0.21397 0.22875 Eigenvalues --- 0.23611 0.24314 0.26950 0.28331 0.30385 Eigenvalues --- 0.31424 0.36409 0.37224 0.37235 0.38603 Eigenvalues --- 0.41138 0.42454 0.46443 0.47070 0.50276 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.28685817D-08. DIIS coeffs: 0.83673 0.09766 0.11808 -0.13527 0.08279 Iteration 1 RMS(Cart)= 0.00024446 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87478 0.00001 0.00001 -0.00002 -0.00001 2.87477 R2 2.88125 0.00001 0.00001 -0.00001 0.00000 2.88126 R3 2.64314 0.00001 0.00005 -0.00007 -0.00001 2.64313 R4 2.64323 0.00000 -0.00006 0.00011 0.00006 2.64329 R5 2.63714 0.00009 0.00001 0.00016 0.00018 2.63732 R6 2.05446 -0.00003 0.00000 -0.00006 -0.00006 2.05441 R7 2.63673 0.00001 0.00009 -0.00017 -0.00008 2.63665 R8 2.05434 -0.00001 0.00000 -0.00004 -0.00003 2.05431 R9 4.06047 0.00000 0.00006 -0.00033 -0.00027 4.06021 R10 2.64280 -0.00002 0.00002 -0.00009 -0.00007 2.64274 R11 2.05419 -0.00002 0.00000 -0.00004 -0.00004 2.05415 R12 2.64203 0.00005 -0.00005 0.00013 0.00009 2.64212 R13 2.05429 -0.00002 0.00001 -0.00008 -0.00007 2.05422 A1 2.08969 0.00002 0.00002 0.00002 0.00005 2.08973 A2 2.09396 -0.00001 -0.00003 -0.00004 -0.00007 2.09390 A3 2.08330 -0.00001 -0.00004 0.00000 -0.00004 2.08326 A4 2.09929 0.00000 0.00002 -0.00002 0.00000 2.09929 A5 2.09911 0.00000 -0.00003 0.00006 0.00003 2.09913 A6 2.08264 0.00000 0.00004 -0.00006 -0.00002 2.08262 A7 2.09707 0.00001 0.00005 0.00000 0.00005 2.09713 A8 2.10185 -0.00001 -0.00003 0.00000 -0.00003 2.10182 A9 2.08178 -0.00001 -0.00003 -0.00001 -0.00003 2.08174 A10 2.09524 0.00001 0.00004 0.00001 0.00005 2.09529 A11 2.08223 0.00000 0.00001 -0.00003 -0.00002 2.08221 A12 2.10327 -0.00001 -0.00005 0.00002 -0.00003 2.10324 A13 2.09779 0.00002 0.00001 0.00005 0.00006 2.09784 A14 2.08360 0.00000 -0.00002 -0.00010 -0.00012 2.08348 A15 2.09953 -0.00002 -0.00001 0.00006 0.00005 2.09958 A16 2.09664 0.00003 -0.00001 0.00010 0.00009 2.09673 A17 2.09113 -0.00001 0.00001 -0.00006 -0.00005 2.09108 A18 2.08524 -0.00002 -0.00003 -0.00003 -0.00006 2.08518 D1 -2.85330 -0.00001 -0.00019 0.00024 0.00005 -2.85325 D2 0.21740 0.00000 0.00013 0.00002 0.00014 0.21754 D3 0.09568 -0.00002 -0.00042 0.00012 -0.00030 0.09538 D4 -3.11681 -0.00001 -0.00010 -0.00011 -0.00021 -3.11702 D5 2.85273 0.00001 0.00019 -0.00011 0.00008 2.85281 D6 -0.21259 0.00001 0.00025 -0.00006 0.00019 -0.21240 D7 -0.09578 0.00002 0.00041 0.00001 0.00042 -0.09536 D8 3.12210 0.00001 0.00047 0.00005 0.00053 3.12262 D9 0.00276 0.00000 0.00013 -0.00028 -0.00016 0.00260 D10 3.06971 0.00001 0.00018 -0.00030 -0.00012 3.06959 D11 -3.06860 -0.00001 -0.00019 -0.00006 -0.00025 -3.06885 D12 -0.00165 0.00000 -0.00014 -0.00008 -0.00022 -0.00187 D13 -0.00248 0.00000 -0.00011 0.00002 -0.00008 -0.00256 D14 -3.07186 -0.00001 0.00006 -0.00001 0.00005 -3.07182 D15 3.06371 0.00000 -0.00017 -0.00002 -0.00019 3.06352 D16 -0.00567 0.00000 0.00000 -0.00006 -0.00006 -0.00573 D17 2.88743 0.00002 -0.00007 0.00044 0.00037 2.88781 D18 -0.10114 0.00002 0.00018 0.00032 0.00050 -0.10064 D19 -0.17861 0.00001 -0.00013 0.00046 0.00034 -0.17827 D20 3.11601 0.00001 0.00012 0.00034 0.00046 3.11647 D21 -2.88799 -0.00002 0.00006 -0.00033 -0.00027 -2.88826 D22 0.10107 -0.00002 -0.00019 -0.00019 -0.00037 0.10070 D23 0.18073 -0.00002 -0.00011 -0.00030 -0.00040 0.18033 D24 -3.11340 -0.00001 -0.00036 -0.00016 -0.00051 -3.11391 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000777 0.001800 YES RMS Displacement 0.000244 0.001200 YES Maximum MM Force 0.000037 0.000450 YES RMS MM Force 0.000010 0.000300 YES Predicted change in Energy=-6.173300D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,38) 1.5213 -DE/DX = 0.0 ! ! R2 R(28,31) 1.5247 -DE/DX = 0.0 ! ! R3 R(31,32) 1.3987 -DE/DX = 0.0 ! ! R4 R(31,33) 1.3987 -DE/DX = 0.0 ! ! R5 R(32,34) 1.3955 -DE/DX = 0.0001 ! ! R6 R(32,35) 1.0872 -DE/DX = 0.0 ! ! R7 R(33,36) 1.3953 -DE/DX = 0.0 ! ! R8 R(33,37) 1.0871 -DE/DX = 0.0 ! ! R9 R(33,40) 2.1487 -DE/DX = 0.0 ! ! R10 R(34,38) 1.3985 -DE/DX = 0.0 ! ! R11 R(34,39) 1.087 -DE/DX = 0.0 ! ! R12 R(36,38) 1.3981 -DE/DX = 0.0 ! ! R13 R(36,40) 1.0871 -DE/DX = 0.0 ! ! A1 A(28,31,32) 119.7303 -DE/DX = 0.0 ! ! A2 A(28,31,33) 119.9753 -DE/DX = 0.0 ! ! A3 A(32,31,33) 119.3644 -DE/DX = 0.0 ! ! A4 A(31,32,34) 120.2805 -DE/DX = 0.0 ! ! A5 A(31,32,35) 120.2699 -DE/DX = 0.0 ! ! A6 A(34,32,35) 119.3264 -DE/DX = 0.0 ! ! A7 A(31,33,36) 120.1534 -DE/DX = 0.0 ! ! A8 A(31,33,37) 120.4271 -DE/DX = 0.0 ! ! A9 A(36,33,37) 119.277 -DE/DX = 0.0 ! ! A10 A(32,34,38) 120.0482 -DE/DX = 0.0 ! ! A11 A(32,34,39) 119.3032 -DE/DX = 0.0 ! ! A12 A(38,34,39) 120.5087 -DE/DX = 0.0 ! ! A13 A(33,36,38) 120.1942 -DE/DX = 0.0 ! ! A14 A(33,36,40) 119.3813 -DE/DX = 0.0 ! ! A15 A(38,36,40) 120.2942 -DE/DX = 0.0 ! ! A16 A(1,38,34) 120.1288 -DE/DX = 0.0 ! ! A17 A(1,38,36) 119.8131 -DE/DX = 0.0 ! ! A18 A(34,38,36) 119.4753 -DE/DX = 0.0 ! ! D1 D(28,31,32,34) -163.4819 -DE/DX = 0.0 ! ! D2 D(28,31,32,35) 12.4559 -DE/DX = 0.0 ! ! D3 D(33,31,32,34) 5.4823 -DE/DX = 0.0 ! ! D4 D(33,31,32,35) -178.5799 -DE/DX = 0.0 ! ! D5 D(28,31,33,36) 163.4491 -DE/DX = 0.0 ! ! D6 D(28,31,33,37) -12.1804 -DE/DX = 0.0 ! ! D7 D(32,31,33,36) -5.4876 -DE/DX = 0.0 ! ! D8 D(32,31,33,37) 178.8829 -DE/DX = 0.0 ! ! D9 D(31,32,34,38) 0.158 -DE/DX = 0.0 ! ! D10 D(31,32,34,39) 175.8814 -DE/DX = 0.0 ! ! D11 D(35,32,34,38) -175.818 -DE/DX = 0.0 ! ! D12 D(35,32,34,39) -0.0946 -DE/DX = 0.0 ! ! D13 D(31,33,36,38) -0.1421 -DE/DX = 0.0 ! ! D14 D(31,33,36,40) -176.0047 -DE/DX = 0.0 ! ! D15 D(37,33,36,38) 175.5376 -DE/DX = 0.0 ! ! D16 D(37,33,36,40) -0.3251 -DE/DX = 0.0 ! ! D17 D(32,34,38,1) 165.4378 -DE/DX = 0.0 ! ! D18 D(32,34,38,36) -5.7948 -DE/DX = 0.0 ! ! D19 D(39,34,38,1) -10.2335 -DE/DX = 0.0 ! ! D20 D(39,34,38,36) 178.534 -DE/DX = 0.0 ! ! D21 D(33,36,38,1) -165.4696 -DE/DX = 0.0 ! ! D22 D(33,36,38,34) 5.791 -DE/DX = 0.0 ! ! D23 D(40,36,38,1) 10.355 -DE/DX = 0.0 ! ! D24 D(40,36,38,34) -178.3844 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 6 5.385 Angstoms. Leave Link 103 at Fri Sep 25 14:50:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 -0.008639 0.873774 1.361811 2 1 20001034 0.119009 -0.205562 1.268697 3 1 20001034 -1.039627 1.055458 1.667685 4 6 20001001 0.206125 1.513529 -0.025179 5 1 20001034 -0.018838 2.579399 0.028683 6 1 20001034 -0.524430 1.065300 -0.699804 7 6 20001001 1.602040 1.322549 -0.659801 8 1 20001034 1.915672 0.284663 -0.539186 9 1 20001034 1.500537 1.517860 -1.728255 10 6 20001001 2.698848 2.259373 -0.113810 11 1 20001034 2.928802 1.976366 0.906961 12 1 20001034 2.337141 3.288374 -0.129113 13 6 20001001 3.998797 2.173961 -0.929560 14 1 20001034 3.774141 2.440414 -1.963248 15 1 20001034 4.358236 1.143889 -0.920276 16 6 20001001 5.129346 3.102223 -0.434583 17 1 20001034 5.945603 3.019264 -1.153370 18 1 20001034 4.789030 4.138784 -0.449432 19 6 20001001 5.699638 2.751805 0.956073 20 1 20001034 5.526608 1.692105 1.149380 21 1 20001034 6.777783 2.917669 0.946418 22 6 20001001 5.100316 3.601284 2.092463 23 1 20001034 5.490108 4.618030 2.028486 24 1 20001034 4.026832 3.665648 1.942739 25 6 20001001 5.417490 3.024872 3.492320 26 1 20001034 5.655783 1.964087 3.407418 27 1 20001034 6.299106 3.527114 3.892389 28 6 20001001 4.253179 3.165983 4.492105 29 1 20001034 4.541355 2.702045 5.436118 30 1 20001034 4.077012 4.226180 4.679038 31 6 20001003 2.968624 2.512761 3.994199 32 6 20001003 2.941800 1.136796 3.744526 33 6 20001003 1.899821 3.308123 3.568142 34 6 20001003 1.916578 0.580509 2.978416 35 1 20001033 3.753697 0.501320 4.089408 36 6 20001003 0.874609 2.752564 2.801886 37 1 20001033 1.894279 4.376499 3.769015 38 6 20001003 0.911532 1.399094 2.453404 39 1 20001033 1.947269 -0.479068 2.737604 40 1 20001033 0.084112 3.395140 2.422465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090839 0.000000 3 H 1.090643 1.758351 0.000000 4 C 1.542450 2.153364 2.151166 0.000000 5 H 2.164830 3.051662 2.459823 1.090682 0.000000 6 H 2.133771 2.429836 2.422917 1.090752 1.754654 7 C 2.623471 2.872909 3.530854 1.545250 2.163545 8 H 2.768360 2.595527 3.768049 2.167226 3.054606 9 H 3.498709 3.722972 4.265987 2.139156 2.553859 10 C 3.380507 3.826591 4.312694 2.603422 2.740171 11 H 3.170356 3.575835 4.144297 2.914802 3.134262 12 H 3.681825 4.368246 4.429103 2.775267 2.465397 13 C 4.795875 5.054426 5.777754 3.954547 4.150181 14 H 5.274448 5.550373 6.186609 4.164848 4.286466 15 H 4.934620 4.958191 5.986842 4.263550 4.703189 16 C 5.881488 6.240679 6.831178 5.189380 5.195359 17 H 6.810452 7.086261 7.785134 6.040005 6.096334 18 H 6.079352 6.605634 6.925483 5.298582 5.076994 19 C 6.022961 6.323541 6.985820 5.716194 5.795752 20 H 5.599442 5.732146 6.617356 5.451515 5.726711 21 H 7.099689 7.361909 8.068454 6.789867 6.866638 22 C 5.837344 6.323296 6.660372 5.726800 5.613303 23 H 6.685815 7.258995 7.447115 6.463431 6.205136 24 H 4.941363 5.541812 5.705940 4.806467 4.605540 25 C 6.213627 6.591972 6.993014 6.466474 6.461338 26 H 6.120373 6.319602 6.977162 6.456353 6.632932 27 H 7.296005 7.681811 8.057009 7.518396 7.466110 28 C 5.763337 6.232899 6.359674 6.286104 6.206154 29 H 6.375343 6.736373 6.932510 7.073370 7.074656 30 H 6.239805 6.851025 6.730655 6.668725 6.411995 31 C 4.298819 4.789357 4.858238 4.978481 4.965349 32 C 3.801526 3.987455 4.491285 4.672956 4.965276 33 C 3.799496 4.561218 4.162522 4.359028 4.091462 34 C 2.530983 2.602364 3.268446 3.580190 4.054913 35 H 4.661939 4.654788 5.398867 5.526270 5.919453 36 C 2.526617 3.416446 2.798371 3.158224 2.918714 37 H 4.656695 5.513479 4.904355 5.044043 4.569428 38 C 1.521266 2.146286 2.131305 2.579549 2.852715 39 H 2.747465 2.361150 3.524351 3.825572 4.534099 40 H 2.736946 3.781197 2.703071 3.089710 2.531052 6 7 8 9 10 6 H 0.000000 7 C 2.142347 0.000000 8 H 2.566962 1.090926 0.000000 9 H 2.315818 1.090890 1.762667 0.000000 10 C 3.486936 1.542315 2.166516 2.142948 0.000000 11 H 3.916190 2.154650 2.445328 3.032248 1.083948 12 H 3.668288 2.164827 3.060732 2.528218 1.090830 13 C 4.662779 2.557757 2.839234 2.703644 1.537078 14 H 4.686677 2.768866 3.182628 2.464874 2.146963 15 H 4.888273 2.774236 2.617177 2.993180 2.155982 16 C 6.015362 3.957253 4.275194 4.165579 2.592414 17 H 6.773849 4.689242 4.908727 4.726872 3.492783 18 H 6.143440 4.258209 4.808169 4.395318 2.830845 19 C 6.657722 4.630782 4.758255 5.134266 3.223644 20 H 6.358257 4.337274 4.227411 4.951807 3.148597 21 H 7.711267 5.649130 5.725370 6.079693 4.265577 22 C 6.772425 5.000553 5.297877 5.647739 3.526388 23 H 7.499342 5.762305 6.176374 6.296097 4.236015 24 H 5.870165 4.259454 4.695531 4.946854 2.823215 25 C 7.531284 5.890304 6.002042 6.698359 4.580521 26 H 7.474766 5.778121 5.690745 6.621203 4.607570 27 H 8.585419 6.902534 7.026153 7.658656 5.533412 28 C 7.361680 6.080208 6.251386 6.999016 4.944930 29 H 8.123463 6.906723 6.960043 7.872554 5.864511 30 H 7.752185 6.561994 6.887438 7.417993 5.360882 31 C 6.027457 4.994385 5.159914 5.990959 4.124648 32 C 5.636659 4.607338 4.486564 5.672193 4.025662 33 C 5.396537 4.680457 5.100167 5.605023 3.910894 34 C 4.441041 3.726417 3.530021 4.817102 3.604496 35 H 6.446472 5.278166 4.984893 6.321019 4.676590 36 C 4.131102 3.815413 4.282185 4.736925 3.474532 37 H 6.065026 5.387618 5.941732 6.208609 4.495095 38 C 3.480823 3.189782 3.347514 4.224607 3.244251 39 H 4.506678 3.861007 3.364764 4.912350 4.024238 40 H 3.942973 4.012493 4.669160 4.770630 3.815692 11 12 13 14 15 11 H 0.000000 12 H 1.773380 0.000000 13 C 2.134652 2.154932 0.000000 14 H 3.027876 2.479527 1.090862 0.000000 15 H 2.464770 3.051160 1.091023 1.763501 0.000000 16 C 2.812417 2.815026 1.544283 2.147414 2.159995 17 H 3.799169 3.760654 2.134169 2.388769 2.468015 18 H 3.158528 2.614873 2.171524 2.491205 3.062135 19 C 2.877717 3.573783 2.604299 3.510974 2.811661 20 H 2.624532 3.788841 2.624572 3.649597 2.439079 21 H 3.962608 4.584047 3.434407 4.209013 3.533419 22 C 2.959940 3.559276 3.518979 4.422120 3.958038 23 H 3.846622 4.045296 4.116736 4.860092 4.695315 24 H 2.265432 2.699993 3.236667 4.101437 3.829615 25 C 3.738585 4.761592 4.721203 5.727601 4.912343 26 H 3.699847 5.027343 4.647475 5.710650 4.591872 27 H 4.761990 5.650366 5.511227 6.468759 5.710383 28 C 4.002802 5.004182 5.517542 6.513640 5.778734 29 H 4.862120 6.014494 6.410546 7.443634 6.547146 30 H 4.539671 5.198552 5.972779 6.884813 6.397805 31 C 3.133743 4.242882 5.041770 6.012093 5.287428 32 C 2.959193 4.472134 4.903063 5.913619 4.875112 33 C 3.148692 3.723081 5.091301 5.904428 5.556402 34 C 2.695170 4.143205 4.706060 5.597306 4.634532 35 H 3.603357 5.250735 5.296021 6.355718 5.086776 36 C 2.900506 3.319164 4.900920 5.586701 5.345837 37 H 3.875852 4.071308 5.599712 6.335704 6.205667 38 C 2.606551 3.503018 4.645005 5.365230 4.829763 39 H 3.216181 4.750125 4.969449 5.827422 4.671920 40 H 3.521638 3.405597 5.296424 5.810533 5.874536 16 17 18 19 20 16 C 0.000000 17 H 1.090785 0.000000 18 H 1.091098 1.756848 0.000000 19 C 1.543357 2.140510 2.174479 0.000000 20 H 2.157589 2.690644 3.014375 1.090996 0.000000 21 H 2.158372 2.260963 2.719312 1.090871 1.763134 22 C 2.576017 3.404216 2.616684 1.540189 2.171657 23 H 2.914538 3.589950 2.619402 2.162584 3.055356 24 H 2.680419 3.699376 2.554855 2.146369 2.602618 25 C 3.938220 4.675615 4.144052 2.566461 2.697693 26 H 4.041468 4.690222 4.511747 2.575173 2.278025 27 H 4.502395 5.083558 4.637443 3.095548 3.389411 28 C 5.004397 5.895525 5.064806 3.842826 3.868818 29 H 5.913629 6.744917 6.063437 4.627624 4.512962 30 H 5.340394 6.242216 5.178398 4.320551 4.580540 31 C 4.962892 5.967949 5.069880 4.092162 3.912768 32 C 5.110109 6.046148 5.478455 4.241391 3.704644 33 C 5.147235 6.224505 5.017811 4.644459 4.649248 34 C 5.322545 6.265160 5.715107 4.807904 4.196825 35 H 5.396629 6.215402 5.907971 4.320782 3.633861 36 C 5.357218 6.436627 5.274028 5.166037 5.049401 37 H 5.455243 6.518067 5.121659 5.003302 5.221329 38 C 5.388049 6.401222 5.564831 5.195939 4.804712 39 H 5.745783 6.585186 6.289464 5.262382 4.477512 40 H 5.805421 6.876406 5.562109 5.839377 5.843102 21 22 23 24 25 21 H 0.000000 22 C 2.143512 0.000000 23 H 2.391695 1.090781 0.000000 24 H 3.019910 1.085784 1.748016 0.000000 25 C 2.888513 1.546754 2.164771 2.178468 0.000000 26 H 2.867878 2.172111 2.995382 2.773820 1.090531 27 H 3.046194 2.163870 2.306232 2.997258 1.090664 28 C 4.359723 2.581746 3.115742 2.607713 1.541137 29 H 5.020509 3.507292 4.022821 3.660187 2.156428 30 H 4.789448 2.850968 3.029160 2.793572 2.155996 31 C 4.895162 3.057056 3.828062 2.580202 2.551683 32 C 5.071063 3.669088 4.643022 3.289198 3.123697 33 C 5.551613 3.536487 4.120262 2.700729 3.529869 34 C 5.763909 4.477296 5.474857 3.878645 4.300627 35 H 4.986204 3.925678 4.920347 3.833505 3.081077 36 C 6.190112 4.368090 5.037950 3.392399 4.603110 37 H 5.826135 3.700062 4.002220 2.896270 3.783711 38 C 6.244195 4.746138 5.612972 3.886276 4.901648 39 H 6.170902 5.196843 6.247797 4.704792 4.988950 40 H 6.871094 5.031273 5.556570 3.981000 5.452212 26 27 28 29 30 26 H 0.000000 27 H 1.758441 0.000000 28 C 2.142055 2.162382 0.000000 29 H 2.429435 2.480631 1.090617 0.000000 30 H 3.037531 2.458701 1.090869 1.764022 0.000000 31 C 2.804671 3.483014 1.524693 2.142065 2.152517 32 C 2.857229 4.123953 2.529069 2.805364 3.421449 33 C 3.992432 4.416651 2.532233 3.291560 2.610954 34 C 4.009986 5.359513 3.799426 4.175005 4.566236 35 H 2.494540 3.958958 2.740817 2.697632 3.785073 36 C 4.883440 5.586976 3.800328 4.515170 3.993824 37 H 4.483235 4.487670 2.748202 3.548245 2.369612 38 C 4.872091 5.968676 4.294741 4.875436 4.792298 39 H 4.491184 6.026733 4.656382 4.912305 5.517638 40 H 5.836229 6.387821 4.660155 5.424897 4.661116 31 32 33 34 35 31 C 0.000000 32 C 1.398691 0.000000 33 C 1.398737 2.414848 0.000000 34 C 2.423265 1.395514 2.790687 0.000000 35 H 2.161319 1.087175 3.403926 2.148390 0.000000 36 C 2.421573 2.787930 1.395297 2.415509 3.874914 37 H 2.162971 3.404934 1.087110 3.877510 4.310116 38 C 2.801059 2.420285 2.421517 1.398511 3.400060 39 H 3.401947 2.148022 3.877481 1.087031 2.460024 40 H 3.401375 3.874835 2.148709 3.404285 4.961728 36 37 38 39 40 36 C 0.000000 37 H 2.147610 0.000000 38 C 1.398100 3.400230 0.000000 39 H 3.405610 4.964187 2.163565 0.000000 40 H 1.087083 2.460278 2.160968 4.310471 0.000000 Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 3.144120 -0.787124 0.241897 2 1 20001034 3.443411 -0.710831 1.288096 3 1 20001034 3.859097 -1.443780 -0.255208 4 6 20001001 3.243429 0.612383 -0.398939 5 1 20001034 3.047187 0.535630 -1.469073 6 1 20001034 4.276738 0.942681 -0.285297 7 6 20001001 2.336878 1.708782 0.204277 8 1 20001034 2.383030 1.658204 1.293053 9 1 20001034 2.747317 2.671942 -0.102162 10 6 20001001 0.864479 1.659698 -0.252195 11 1 20001034 0.391093 0.783766 0.176282 12 1 20001034 0.824405 1.594331 -1.340327 13 6 20001001 0.070294 2.893989 0.204322 14 1 20001034 0.549589 3.782982 -0.207923 15 1 20001034 0.114899 2.964037 1.292179 16 6 20001001 -1.409597 2.904267 -0.236845 17 1 20001034 -1.822532 3.869223 0.060070 18 1 20001034 -1.470933 2.846823 -1.324702 19 6 20001001 -2.288617 1.808223 0.401874 20 1 20001034 -1.841333 1.508415 1.350729 21 1 20001034 -3.273526 2.226282 0.614433 22 6 20001001 -2.482307 0.577468 -0.503613 23 1 20001034 -3.149075 0.835580 -1.327387 24 1 20001034 -1.523217 0.321131 -0.943346 25 6 20001001 -3.067569 -0.633103 0.260871 26 1 20001034 -2.873252 -0.522357 1.328220 27 1 20001034 -4.149665 -0.649929 0.125470 28 6 20001001 -2.477157 -1.984673 -0.186092 29 1 20001034 -2.909799 -2.777460 0.425263 30 1 20001034 -2.762216 -2.166967 -1.223158 31 6 20001003 -0.958913 -2.034782 -0.055273 32 6 20001003 -0.365832 -1.886490 1.202742 33 6 20001003 -0.157073 -1.994335 -1.200647 34 6 20001003 0.992902 -1.586536 1.309172 35 1 20001033 -0.971817 -1.938566 2.103864 36 6 20001003 1.201453 -1.694203 -1.094908 37 1 20001033 -0.597373 -2.125769 -2.185873 38 6 20001003 1.767812 -1.429451 0.155624 39 1 20001033 1.423037 -1.408273 2.291436 40 1 20001033 1.799125 -1.601787 -1.998234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6143984 0.4977480 0.3159618 Leave Link 202 at Fri Sep 25 14:50:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\FOpt\ONIOM(B3LYP/6-31G(d):AMBER)\Mixed\C16H24\CSY0 7\25-Sep-2009\0\\#p oniom(b3lyp/6-31g(d):amber) opt freq geom=connecti vity pop=full\\charges assigned, ready to go\\0,1\C,-0.0086388926,0.87 37739602,1.361811087\H,0.1190093858,-0.2055616256,1.2686970303\H,-1.03 96265552,1.0554581196,1.6676845066\C,0.2061250737,1.513529114,-0.02517 93156\H,-0.0188377041,2.5793987542,0.0286827752\H,-0.524430169,1.06530 00455,-0.6998041463\C,1.6020396352,1.3225488282,-0.6598014794\H,1.9156 724192,0.284663101,-0.5391859167\H,1.50053682,1.5178595789,-1.72825484 21\C,2.6988484508,2.2593732138,-0.1138098383\H,2.9288017901,1.97636595 74,0.9069606199\H,2.3371412769,3.2883744639,-0.1291130146\C,3.99879747 24,2.173961309,-0.9295595854\H,3.7741408606,2.4404136758,-1.9632478858 \H,4.3582358494,1.1438891712,-0.9202755425\C,5.1293457937,3.1022229253 ,-0.4345831149\H,5.9456029585,3.0192635896,-1.1533701852\H,4.789030133 4,4.1387838734,-0.4494318429\C,5.6996382878,2.7518052861,0.9560731455\ H,5.526607998,1.6921047035,1.1493798695\H,6.777782866,2.9176693028,0.9 464180684\C,5.1003160579,3.6012836651,2.0924628876\H,5.4901079243,4.61 80298952,2.0284864913\H,4.0268323061,3.665648326,1.9427387909\C,5.4174 898259,3.0248724331,3.4923201263\H,5.6557828874,1.9640870322,3.4074183 65\H,6.2991061921,3.5271137415,3.8923888002\C,4.2531786515,3.165983381 8,4.4921050342\H,4.5413549123,2.7020447237,5.4361183215\H,4.0770121158 ,4.2261799889,4.6790377431\C,2.9686240911,2.5127613375,3.9941990601\C, 2.9417996664,1.1367961405,3.7445257515\C,1.8998209879,3.3081226961,3.5 681418712\C,1.9165777168,0.5805091007,2.9784161233\H,3.7536969073,0.50 13204275,4.0894083124\C,0.8746088193,2.7525639349,2.801885975\H,1.8942 786007,4.3764989859,3.7690150621\C,0.9115324038,1.3990935794,2.4534041 257\H,1.9472694473,-0.4790682492,2.7376040797\H,0.0841116006,3.3951397 046,2.4224645177\\Version=EM64L-GDVRevH.01\HF=0.0161962\RMSD=5.208e-09 \RMSF=2.132e-05\Dipole=0.0875444,0.0302398,-0.1463902\PG=C01 [X(C16H24 )]\\@ The archive entry for this job was punched. IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Leave Link 9999 at Fri Sep 25 14:50:56 2009, MaxMem= 157286400 cpu: 0.0 Job cpu time: 0 days 0 hours 6 minutes 35.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian DV at Fri Sep 25 14:50:56 2009. (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe) Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk ONIOM(B3LYP/6-31G(d):A MBER) Freq ---------------------------------------------------------------------- 1/10=4,18=1000020,29=7,30=1,38=1,40=1,46=1,52=2,56=2,64=3/1,3; 2/9=110,12=2,40=1/2; 1/10=4,18=1000020,30=1,38=1,46=1,52=2,53=3172,64=3/20; 3/5=30,11=9,14=-4,16=1,25=1,30=1,41=10300000,43=2,70=40000002,71=2,116=-2/1; 4/20=11,22=2,24=3/2; 7/7=1,25=1,33=-1,44=-1/16; 1/10=4,18=1000020,30=1,46=1,52=2,53=2032/20; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=-2/1,2,3; 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=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/7=1,10=1,25=1,33=-1/1,2,3,16; 1/10=4,18=1000020,30=1,46=1,52=2,53=1022,64=3/20; 3/5=30,11=9,14=-4,16=1,25=1,30=1,41=10300000,43=2,70=40000002,71=2,116=-2/1; 4/20=11,22=2,24=3/2; 7/7=1,25=1,33=-1,44=-1/16; 1/10=4,18=1000020,30=1,46=1,52=2,53=3016,64=3/20; 7/8=1,9=1,25=1,44=-1/16; 1/10=4,18=1000020,30=1,46=1,52=2,64=3/3; 99//99; Leave Link 1 at Fri Sep 25 14:50:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. ----------------------------- charges assigned, ready to go ----------------------------- Redundant internal coordinates taken from checkpoint file: /work/csy07/small/2_optfreq.chk Charge = 0 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 1 for high level calculation on model system. Charge = 0 Multiplicity = 1 for low level calculation on model system. C,0,-0.0086388926,0.8737739602,1.361811087 H,0,0.1190093858,-0.2055616256,1.2686970303 H,0,-1.0396265552,1.0554581196,1.6676845066 C,0,0.2061250737,1.513529114,-0.0251793156 H,0,-0.0188377041,2.5793987542,0.0286827752 H,0,-0.524430169,1.0653000455,-0.6998041463 C,0,1.6020396352,1.3225488282,-0.6598014794 H,0,1.9156724192,0.284663101,-0.5391859167 H,0,1.50053682,1.5178595789,-1.7282548421 C,0,2.6988484508,2.2593732138,-0.1138098383 H,0,2.9288017901,1.9763659574,0.9069606199 H,0,2.3371412769,3.2883744639,-0.1291130146 C,0,3.9987974724,2.173961309,-0.9295595854 H,0,3.7741408606,2.4404136758,-1.9632478858 H,0,4.3582358494,1.1438891712,-0.9202755425 C,0,5.1293457937,3.1022229253,-0.4345831149 H,0,5.9456029585,3.0192635896,-1.1533701852 H,0,4.7890301334,4.1387838734,-0.4494318429 C,0,5.6996382878,2.7518052861,0.9560731455 H,0,5.526607998,1.6921047035,1.1493798695 H,0,6.777782866,2.9176693028,0.9464180684 C,0,5.1003160579,3.6012836651,2.0924628876 H,0,5.4901079243,4.6180298952,2.0284864913 H,0,4.0268323061,3.665648326,1.9427387909 C,0,5.4174898259,3.0248724331,3.4923201263 H,0,5.6557828874,1.9640870322,3.407418365 H,0,6.2991061921,3.5271137415,3.8923888002 C,0,4.2531786515,3.1659833818,4.4921050342 H,0,4.5413549123,2.7020447237,5.4361183215 H,0,4.0770121158,4.2261799889,4.6790377431 C,0,2.9686240911,2.5127613375,3.9941990601 C,0,2.9417996664,1.1367961405,3.7445257515 C,0,1.8998209879,3.3081226961,3.5681418712 C,0,1.9165777168,0.5805091007,2.9784161233 H,0,3.7536969073,0.5013204275,4.0894083124 C,0,0.8746088193,2.7525639349,2.801885975 H,0,1.8942786007,4.3764989859,3.7690150621 C,0,0.9115324038,1.3990935794,2.4534041257 H,0,1.9472694473,-0.4790682492,2.7376040797 H,0,0.0841116006,3.3951397046,2.4224645177 Recover connectivity data from disk. 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 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 AtZEff= -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -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 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 12 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 0 1 1 0 1 1 AtZEff= -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -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 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 12 1 12 1 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 0 1 0 1 1 AtZEff= -3.9000000 -3.9000000 -3.9000000 -3.9000000 -1.0000000 -3.9000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Recovering MM parameters from chk file. Leave Link 101 at Fri Sep 25 14:50:57 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,38) 1.5213 calculate D2E/DX2 analytically ! ! R2 R(28,31) 1.5247 calculate D2E/DX2 analytically ! ! R3 R(31,32) 1.3987 calculate D2E/DX2 analytically ! ! R4 R(31,33) 1.3987 calculate D2E/DX2 analytically ! ! R5 R(32,34) 1.3955 calculate D2E/DX2 analytically ! ! R6 R(32,35) 1.0872 calculate D2E/DX2 analytically ! ! R7 R(33,36) 1.3953 calculate D2E/DX2 analytically ! ! R8 R(33,37) 1.0871 calculate D2E/DX2 analytically ! ! R9 R(33,40) 2.1487 calculate D2E/DX2 analytically ! ! R10 R(34,38) 1.3985 calculate D2E/DX2 analytically ! ! R11 R(34,39) 1.087 calculate D2E/DX2 analytically ! ! R12 R(36,38) 1.3981 calculate D2E/DX2 analytically ! ! R13 R(36,40) 1.0871 calculate D2E/DX2 analytically ! ! A1 A(28,31,32) 119.7303 calculate D2E/DX2 analytically ! ! A2 A(28,31,33) 119.9753 calculate D2E/DX2 analytically ! ! A3 A(32,31,33) 119.3644 calculate D2E/DX2 analytically ! ! A4 A(31,32,34) 120.2805 calculate D2E/DX2 analytically ! ! A5 A(31,32,35) 120.2699 calculate D2E/DX2 analytically ! ! A6 A(34,32,35) 119.3264 calculate D2E/DX2 analytically ! ! A7 A(31,33,36) 120.1534 calculate D2E/DX2 analytically ! ! A8 A(31,33,37) 120.4271 calculate D2E/DX2 analytically ! ! A9 A(36,33,37) 119.277 calculate D2E/DX2 analytically ! ! A10 A(32,34,38) 120.0482 calculate D2E/DX2 analytically ! ! A11 A(32,34,39) 119.3032 calculate D2E/DX2 analytically ! ! A12 A(38,34,39) 120.5087 calculate D2E/DX2 analytically ! ! A13 A(33,36,38) 120.1942 calculate D2E/DX2 analytically ! ! A14 A(33,36,40) 119.3813 calculate D2E/DX2 analytically ! ! A15 A(38,36,40) 120.2942 calculate D2E/DX2 analytically ! ! A16 A(1,38,34) 120.1288 calculate D2E/DX2 analytically ! ! A17 A(1,38,36) 119.8131 calculate D2E/DX2 analytically ! ! A18 A(34,38,36) 119.4753 calculate D2E/DX2 analytically ! ! D1 D(28,31,32,34) -163.4819 calculate D2E/DX2 analytically ! ! D2 D(28,31,32,35) 12.4559 calculate D2E/DX2 analytically ! ! D3 D(33,31,32,34) 5.4823 calculate D2E/DX2 analytically ! ! D4 D(33,31,32,35) -178.5799 calculate D2E/DX2 analytically ! ! D5 D(28,31,33,36) 163.4491 calculate D2E/DX2 analytically ! ! D6 D(28,31,33,37) -12.1804 calculate D2E/DX2 analytically ! ! D7 D(32,31,33,36) -5.4876 calculate D2E/DX2 analytically ! ! D8 D(32,31,33,37) 178.8829 calculate D2E/DX2 analytically ! ! D9 D(31,32,34,38) 0.158 calculate D2E/DX2 analytically ! ! D10 D(31,32,34,39) 175.8814 calculate D2E/DX2 analytically ! ! D11 D(35,32,34,38) -175.818 calculate D2E/DX2 analytically ! ! D12 D(35,32,34,39) -0.0946 calculate D2E/DX2 analytically ! ! D13 D(31,33,36,38) -0.1421 calculate D2E/DX2 analytically ! ! D14 D(31,33,36,40) -176.0047 calculate D2E/DX2 analytically ! ! D15 D(37,33,36,38) 175.5376 calculate D2E/DX2 analytically ! ! D16 D(37,33,36,40) -0.3251 calculate D2E/DX2 analytically ! ! D17 D(32,34,38,1) 165.4378 calculate D2E/DX2 analytically ! ! D18 D(32,34,38,36) -5.7948 calculate D2E/DX2 analytically ! ! D19 D(39,34,38,1) -10.2335 calculate D2E/DX2 analytically ! ! D20 D(39,34,38,36) 178.534 calculate D2E/DX2 analytically ! ! D21 D(33,36,38,1) -165.4696 calculate D2E/DX2 analytically ! ! D22 D(33,36,38,34) 5.791 calculate D2E/DX2 analytically ! ! D23 D(40,36,38,1) 10.355 calculate D2E/DX2 analytically ! ! D24 D(40,36,38,34) -178.3844 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 Fri Sep 25 14:50:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 -0.008639 0.873774 1.361811 2 1 20001034 0.119009 -0.205562 1.268697 3 1 20001034 -1.039627 1.055458 1.667685 4 6 20001001 0.206125 1.513529 -0.025179 5 1 20001034 -0.018838 2.579399 0.028683 6 1 20001034 -0.524430 1.065300 -0.699804 7 6 20001001 1.602040 1.322549 -0.659801 8 1 20001034 1.915672 0.284663 -0.539186 9 1 20001034 1.500537 1.517860 -1.728255 10 6 20001001 2.698848 2.259373 -0.113810 11 1 20001034 2.928802 1.976366 0.906961 12 1 20001034 2.337141 3.288374 -0.129113 13 6 20001001 3.998797 2.173961 -0.929560 14 1 20001034 3.774141 2.440414 -1.963248 15 1 20001034 4.358236 1.143889 -0.920276 16 6 20001001 5.129346 3.102223 -0.434583 17 1 20001034 5.945603 3.019264 -1.153370 18 1 20001034 4.789030 4.138784 -0.449432 19 6 20001001 5.699638 2.751805 0.956073 20 1 20001034 5.526608 1.692105 1.149380 21 1 20001034 6.777783 2.917669 0.946418 22 6 20001001 5.100316 3.601284 2.092463 23 1 20001034 5.490108 4.618030 2.028486 24 1 20001034 4.026832 3.665648 1.942739 25 6 20001001 5.417490 3.024872 3.492320 26 1 20001034 5.655783 1.964087 3.407418 27 1 20001034 6.299106 3.527114 3.892389 28 6 20001001 4.253179 3.165983 4.492105 29 1 20001034 4.541355 2.702045 5.436118 30 1 20001034 4.077012 4.226180 4.679038 31 6 20001003 2.968624 2.512761 3.994199 32 6 20001003 2.941800 1.136796 3.744526 33 6 20001003 1.899821 3.308123 3.568142 34 6 20001003 1.916578 0.580509 2.978416 35 1 20001033 3.753697 0.501320 4.089408 36 6 20001003 0.874609 2.752564 2.801886 37 1 20001033 1.894279 4.376499 3.769015 38 6 20001003 0.911532 1.399094 2.453404 39 1 20001033 1.947269 -0.479068 2.737604 40 1 20001033 0.084112 3.395140 2.422465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090839 0.000000 3 H 1.090643 1.758351 0.000000 4 C 1.542450 2.153364 2.151166 0.000000 5 H 2.164830 3.051662 2.459823 1.090682 0.000000 6 H 2.133771 2.429836 2.422917 1.090752 1.754654 7 C 2.623471 2.872909 3.530854 1.545250 2.163545 8 H 2.768360 2.595527 3.768049 2.167226 3.054606 9 H 3.498709 3.722972 4.265987 2.139156 2.553859 10 C 3.380507 3.826591 4.312694 2.603422 2.740171 11 H 3.170356 3.575835 4.144297 2.914802 3.134262 12 H 3.681825 4.368246 4.429103 2.775267 2.465397 13 C 4.795875 5.054426 5.777754 3.954547 4.150181 14 H 5.274448 5.550373 6.186609 4.164848 4.286466 15 H 4.934620 4.958191 5.986842 4.263550 4.703189 16 C 5.881488 6.240679 6.831178 5.189380 5.195359 17 H 6.810452 7.086261 7.785134 6.040005 6.096334 18 H 6.079352 6.605634 6.925483 5.298582 5.076994 19 C 6.022961 6.323541 6.985820 5.716194 5.795752 20 H 5.599442 5.732146 6.617356 5.451515 5.726711 21 H 7.099689 7.361909 8.068454 6.789867 6.866638 22 C 5.837344 6.323296 6.660372 5.726800 5.613303 23 H 6.685815 7.258995 7.447115 6.463431 6.205136 24 H 4.941363 5.541812 5.705940 4.806467 4.605540 25 C 6.213627 6.591972 6.993014 6.466474 6.461338 26 H 6.120373 6.319602 6.977162 6.456353 6.632932 27 H 7.296005 7.681811 8.057009 7.518396 7.466110 28 C 5.763337 6.232899 6.359674 6.286104 6.206154 29 H 6.375343 6.736373 6.932510 7.073370 7.074656 30 H 6.239805 6.851025 6.730655 6.668725 6.411995 31 C 4.298819 4.789357 4.858238 4.978481 4.965349 32 C 3.801526 3.987455 4.491285 4.672956 4.965276 33 C 3.799496 4.561218 4.162522 4.359028 4.091462 34 C 2.530983 2.602364 3.268446 3.580190 4.054913 35 H 4.661939 4.654788 5.398867 5.526270 5.919453 36 C 2.526617 3.416446 2.798371 3.158224 2.918714 37 H 4.656695 5.513479 4.904355 5.044043 4.569428 38 C 1.521266 2.146286 2.131305 2.579549 2.852715 39 H 2.747465 2.361150 3.524351 3.825572 4.534099 40 H 2.736946 3.781197 2.703071 3.089710 2.531052 6 7 8 9 10 6 H 0.000000 7 C 2.142347 0.000000 8 H 2.566962 1.090926 0.000000 9 H 2.315818 1.090890 1.762667 0.000000 10 C 3.486936 1.542315 2.166516 2.142948 0.000000 11 H 3.916190 2.154650 2.445328 3.032248 1.083948 12 H 3.668288 2.164827 3.060732 2.528218 1.090830 13 C 4.662779 2.557757 2.839234 2.703644 1.537078 14 H 4.686677 2.768866 3.182628 2.464874 2.146963 15 H 4.888273 2.774236 2.617177 2.993180 2.155982 16 C 6.015362 3.957253 4.275194 4.165579 2.592414 17 H 6.773849 4.689242 4.908727 4.726872 3.492783 18 H 6.143440 4.258209 4.808169 4.395318 2.830845 19 C 6.657722 4.630782 4.758255 5.134266 3.223644 20 H 6.358257 4.337274 4.227411 4.951807 3.148597 21 H 7.711267 5.649130 5.725370 6.079693 4.265577 22 C 6.772425 5.000553 5.297877 5.647739 3.526388 23 H 7.499342 5.762305 6.176374 6.296097 4.236015 24 H 5.870165 4.259454 4.695531 4.946854 2.823215 25 C 7.531284 5.890304 6.002042 6.698359 4.580521 26 H 7.474766 5.778121 5.690745 6.621203 4.607570 27 H 8.585419 6.902534 7.026153 7.658656 5.533412 28 C 7.361680 6.080208 6.251386 6.999016 4.944930 29 H 8.123463 6.906723 6.960043 7.872554 5.864511 30 H 7.752185 6.561994 6.887438 7.417993 5.360882 31 C 6.027457 4.994385 5.159914 5.990959 4.124648 32 C 5.636659 4.607338 4.486564 5.672193 4.025662 33 C 5.396537 4.680457 5.100167 5.605023 3.910894 34 C 4.441041 3.726417 3.530021 4.817102 3.604496 35 H 6.446472 5.278166 4.984893 6.321019 4.676590 36 C 4.131102 3.815413 4.282185 4.736925 3.474532 37 H 6.065026 5.387618 5.941732 6.208609 4.495095 38 C 3.480823 3.189782 3.347514 4.224607 3.244251 39 H 4.506678 3.861007 3.364764 4.912350 4.024238 40 H 3.942973 4.012493 4.669160 4.770630 3.815692 11 12 13 14 15 11 H 0.000000 12 H 1.773380 0.000000 13 C 2.134652 2.154932 0.000000 14 H 3.027876 2.479527 1.090862 0.000000 15 H 2.464770 3.051160 1.091023 1.763501 0.000000 16 C 2.812417 2.815026 1.544283 2.147414 2.159995 17 H 3.799169 3.760654 2.134169 2.388769 2.468015 18 H 3.158528 2.614873 2.171524 2.491205 3.062135 19 C 2.877717 3.573783 2.604299 3.510974 2.811661 20 H 2.624532 3.788841 2.624572 3.649597 2.439079 21 H 3.962608 4.584047 3.434407 4.209013 3.533419 22 C 2.959940 3.559276 3.518979 4.422120 3.958038 23 H 3.846622 4.045296 4.116736 4.860092 4.695315 24 H 2.265432 2.699993 3.236667 4.101437 3.829615 25 C 3.738585 4.761592 4.721203 5.727601 4.912343 26 H 3.699847 5.027343 4.647475 5.710650 4.591872 27 H 4.761990 5.650366 5.511227 6.468759 5.710383 28 C 4.002802 5.004182 5.517542 6.513640 5.778734 29 H 4.862120 6.014494 6.410546 7.443634 6.547146 30 H 4.539671 5.198552 5.972779 6.884813 6.397805 31 C 3.133743 4.242882 5.041770 6.012093 5.287428 32 C 2.959193 4.472134 4.903063 5.913619 4.875112 33 C 3.148692 3.723081 5.091301 5.904428 5.556402 34 C 2.695170 4.143205 4.706060 5.597306 4.634532 35 H 3.603357 5.250735 5.296021 6.355718 5.086776 36 C 2.900506 3.319164 4.900920 5.586701 5.345837 37 H 3.875852 4.071308 5.599712 6.335704 6.205667 38 C 2.606551 3.503018 4.645005 5.365230 4.829763 39 H 3.216181 4.750125 4.969449 5.827422 4.671920 40 H 3.521638 3.405597 5.296424 5.810533 5.874536 16 17 18 19 20 16 C 0.000000 17 H 1.090785 0.000000 18 H 1.091098 1.756848 0.000000 19 C 1.543357 2.140510 2.174479 0.000000 20 H 2.157589 2.690644 3.014375 1.090996 0.000000 21 H 2.158372 2.260963 2.719312 1.090871 1.763134 22 C 2.576017 3.404216 2.616684 1.540189 2.171657 23 H 2.914538 3.589950 2.619402 2.162584 3.055356 24 H 2.680419 3.699376 2.554855 2.146369 2.602618 25 C 3.938220 4.675615 4.144052 2.566461 2.697693 26 H 4.041468 4.690222 4.511747 2.575173 2.278025 27 H 4.502395 5.083558 4.637443 3.095548 3.389411 28 C 5.004397 5.895525 5.064806 3.842826 3.868818 29 H 5.913629 6.744917 6.063437 4.627624 4.512962 30 H 5.340394 6.242216 5.178398 4.320551 4.580540 31 C 4.962892 5.967949 5.069880 4.092162 3.912768 32 C 5.110109 6.046148 5.478455 4.241391 3.704644 33 C 5.147235 6.224505 5.017811 4.644459 4.649248 34 C 5.322545 6.265160 5.715107 4.807904 4.196825 35 H 5.396629 6.215402 5.907971 4.320782 3.633861 36 C 5.357218 6.436627 5.274028 5.166037 5.049401 37 H 5.455243 6.518067 5.121659 5.003302 5.221329 38 C 5.388049 6.401222 5.564831 5.195939 4.804712 39 H 5.745783 6.585186 6.289464 5.262382 4.477512 40 H 5.805421 6.876406 5.562109 5.839377 5.843102 21 22 23 24 25 21 H 0.000000 22 C 2.143512 0.000000 23 H 2.391695 1.090781 0.000000 24 H 3.019910 1.085784 1.748016 0.000000 25 C 2.888513 1.546754 2.164771 2.178468 0.000000 26 H 2.867878 2.172111 2.995382 2.773820 1.090531 27 H 3.046194 2.163870 2.306232 2.997258 1.090664 28 C 4.359723 2.581746 3.115742 2.607713 1.541137 29 H 5.020509 3.507292 4.022821 3.660187 2.156428 30 H 4.789448 2.850968 3.029160 2.793572 2.155996 31 C 4.895162 3.057056 3.828062 2.580202 2.551683 32 C 5.071063 3.669088 4.643022 3.289198 3.123697 33 C 5.551613 3.536487 4.120262 2.700729 3.529869 34 C 5.763909 4.477296 5.474857 3.878645 4.300627 35 H 4.986204 3.925678 4.920347 3.833505 3.081077 36 C 6.190112 4.368090 5.037950 3.392399 4.603110 37 H 5.826135 3.700062 4.002220 2.896270 3.783711 38 C 6.244195 4.746138 5.612972 3.886276 4.901648 39 H 6.170902 5.196843 6.247797 4.704792 4.988950 40 H 6.871094 5.031273 5.556570 3.981000 5.452212 26 27 28 29 30 26 H 0.000000 27 H 1.758441 0.000000 28 C 2.142055 2.162382 0.000000 29 H 2.429435 2.480631 1.090617 0.000000 30 H 3.037531 2.458701 1.090869 1.764022 0.000000 31 C 2.804671 3.483014 1.524693 2.142065 2.152517 32 C 2.857229 4.123953 2.529069 2.805364 3.421449 33 C 3.992432 4.416651 2.532233 3.291560 2.610954 34 C 4.009986 5.359513 3.799426 4.175005 4.566236 35 H 2.494540 3.958958 2.740817 2.697632 3.785073 36 C 4.883440 5.586976 3.800328 4.515170 3.993824 37 H 4.483235 4.487670 2.748202 3.548245 2.369612 38 C 4.872091 5.968676 4.294741 4.875436 4.792298 39 H 4.491184 6.026733 4.656382 4.912305 5.517638 40 H 5.836229 6.387821 4.660155 5.424897 4.661116 31 32 33 34 35 31 C 0.000000 32 C 1.398691 0.000000 33 C 1.398737 2.414848 0.000000 34 C 2.423265 1.395514 2.790687 0.000000 35 H 2.161319 1.087175 3.403926 2.148390 0.000000 36 C 2.421573 2.787930 1.395297 2.415509 3.874914 37 H 2.162971 3.404934 1.087110 3.877510 4.310116 38 C 2.801059 2.420285 2.421517 1.398511 3.400060 39 H 3.401947 2.148022 3.877481 1.087031 2.460024 40 H 3.401375 3.874835 2.148709 3.404285 4.961728 36 37 38 39 40 36 C 0.000000 37 H 2.147610 0.000000 38 C 1.398100 3.400230 0.000000 39 H 3.405610 4.964187 2.163565 0.000000 40 H 1.087083 2.460278 2.160968 4.310471 0.000000 Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 20001001 3.144120 -0.787124 0.241897 2 1 20001034 3.443411 -0.710831 1.288096 3 1 20001034 3.859097 -1.443780 -0.255208 4 6 20001001 3.243429 0.612383 -0.398939 5 1 20001034 3.047187 0.535630 -1.469073 6 1 20001034 4.276738 0.942681 -0.285297 7 6 20001001 2.336878 1.708782 0.204277 8 1 20001034 2.383030 1.658204 1.293053 9 1 20001034 2.747317 2.671942 -0.102162 10 6 20001001 0.864479 1.659698 -0.252195 11 1 20001034 0.391093 0.783766 0.176282 12 1 20001034 0.824405 1.594331 -1.340327 13 6 20001001 0.070294 2.893989 0.204322 14 1 20001034 0.549589 3.782982 -0.207923 15 1 20001034 0.114899 2.964037 1.292179 16 6 20001001 -1.409597 2.904267 -0.236845 17 1 20001034 -1.822532 3.869223 0.060070 18 1 20001034 -1.470933 2.846823 -1.324702 19 6 20001001 -2.288617 1.808223 0.401874 20 1 20001034 -1.841333 1.508415 1.350729 21 1 20001034 -3.273526 2.226282 0.614433 22 6 20001001 -2.482307 0.577468 -0.503613 23 1 20001034 -3.149075 0.835580 -1.327387 24 1 20001034 -1.523217 0.321131 -0.943346 25 6 20001001 -3.067569 -0.633103 0.260871 26 1 20001034 -2.873252 -0.522357 1.328220 27 1 20001034 -4.149665 -0.649929 0.125470 28 6 20001001 -2.477157 -1.984673 -0.186092 29 1 20001034 -2.909799 -2.777460 0.425263 30 1 20001034 -2.762216 -2.166967 -1.223158 31 6 20001003 -0.958913 -2.034782 -0.055273 32 6 20001003 -0.365832 -1.886490 1.202742 33 6 20001003 -0.157073 -1.994335 -1.200647 34 6 20001003 0.992902 -1.586536 1.309172 35 1 20001033 -0.971817 -1.938566 2.103864 36 6 20001003 1.201453 -1.694203 -1.094908 37 1 20001033 -0.597373 -2.125769 -2.185873 38 6 20001003 1.767812 -1.429451 0.155624 39 1 20001033 1.423037 -1.408273 2.291436 40 1 20001033 1.799125 -1.601787 -1.998234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6143984 0.4977480 0.3159618 Leave Link 202 at Fri Sep 25 14:50:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: Cut between C /H 1 and C 38 factor= 0.723886 0.723886 ONIOM: Cut between C /H 28 and C 31 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri Sep 25 14:50:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 40 primitive gaussians, 40 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 242.5438014522 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:50:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy, first and second derivatives. Energy per function type: Direct non-bonded 1516.571097852 Non-bonded pair -1516.559252391 Harmonic stretch I 0.001613958 Harmonic bend I 0.005548731 Amber torsion 0.013440385 Improper torsion 0.000286273 Energy per function class: Coulomb 0.003138603 Vanderwaals 0.008706858 Stretching 0.001613958 Bending 0.005548731 Torsion 0.013440385 Out-of-plane 0.000286273 Energy= 0.032734808342 NIter= 0. Dipole moment= -0.043767 0.184386 -0.044877 Leave Link 402 at Fri Sep 25 14:50:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-4.37666002D-02 1.84386359D-01-4.48766215D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.012709013 RMS 0.002812796 Leave Link 716 at Fri Sep 25 14:50:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri Sep 25 14:50:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.0143711142 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 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:50:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 744 NPtTot= 93780 NUsed= 99409 NTot= 99441 NSgBfM= 102 102 102 102 102 NAtAll= 12 12. Leave Link 302 at Fri Sep 25 14:50:57 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Sep 25 14:50:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) SCF restart from the checkpoint file: /work/csy07/small/2_optfreq.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri Sep 25 14:50:58 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 99036 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=14874583. IEnd= 149836 IEndB= 149836 NGot= 157286400 MDV= 143364052 LenX= 143364052 LenY= 143353207 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -232.243130146337 DIIS: error= 3.03D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.243130146337 IErMin= 1 ErrMin= 3.03D-08 ErrMax= 3.03D-08 EMaxC= 1.00D-01 BMatC= 4.95D-14 BMatP= 4.95D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=6.76D-09 MaxDP=1.18D-07 OVMax= 3.35D-07 SCF Done: E(RB3LYP) = -232.243130146 A.U. after 1 cycles Convg = 0.6762D-08 -V/T = 2.0103 KE= 2.298761068001D+02 PE=-9.433196886204D+02 EE= 2.781860805598D+02 Leave Link 502 at Fri Sep 25 14:51:03 2009, MaxMem= 157286400 cpu: 4.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 **** Warning!!: The largest alpha MO coefficient is 0.10111348D+02 Leave Link 801 at Fri Sep 25 14:51:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Leave Link 1101 at Fri Sep 25 14:51:03 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Sep 25 14:51:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 12. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286273. G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Leave Link 1110 at Fri Sep 25 14:51:56 2009, MaxMem= 157286400 cpu: 52.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1000000000000000000000000001001111111111 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=F MapXYZ=T SortEE=F KeepMc=T. MDV= 157285996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=14624048. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 4.36D-15 2.56D-09 XBig12= 8.62D+01 5.70D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.36D-15 2.56D-09 XBig12= 1.14D+01 8.54D-01. 36 vectors produced by pass 2 Test12= 4.36D-15 2.56D-09 XBig12= 9.26D-02 8.57D-02. 36 vectors produced by pass 3 Test12= 4.36D-15 2.56D-09 XBig12= 1.38D-04 2.41D-03. 36 vectors produced by pass 4 Test12= 4.36D-15 2.56D-09 XBig12= 6.62D-08 5.43D-05. 22 vectors produced by pass 5 Test12= 4.36D-15 2.56D-09 XBig12= 3.01D-11 1.08D-06. 3 vectors produced by pass 6 Test12= 4.36D-15 2.56D-09 XBig12= 2.22D-14 4.07D-08. Inverted reduced A of dimension 205 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 54.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Leave Link 1002 at Fri Sep 25 14:52:45 2009, MaxMem= 157286400 cpu: 49.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18928 -10.18919 -10.18795 -10.18783 -10.18739 Alpha occ. eigenvalues -- -10.18730 -0.84630 -0.74028 -0.73867 -0.59713 Alpha occ. eigenvalues -- -0.59631 -0.51703 -0.45838 -0.43794 -0.41687 Alpha occ. eigenvalues -- -0.41624 -0.36474 -0.33995 -0.33431 -0.24665 Alpha occ. eigenvalues -- -0.24434 Alpha virt. eigenvalues -- -0.00027 0.00344 0.09077 0.13686 0.14421 Alpha virt. eigenvalues -- 0.16002 0.17835 0.18319 0.19219 0.30029 Alpha virt. eigenvalues -- 0.30246 0.31847 0.32217 0.47518 0.52700 Alpha virt. eigenvalues -- 0.54451 0.55307 0.56101 0.59383 0.59971 Alpha virt. eigenvalues -- 0.60130 0.60188 0.60271 0.62652 0.63464 Alpha virt. eigenvalues -- 0.66634 0.66771 0.73639 0.83295 0.83989 Alpha virt. eigenvalues -- 0.84035 0.86238 0.86297 0.93545 0.93662 Alpha virt. eigenvalues -- 0.94531 0.95530 1.07271 1.08478 1.09901 Alpha virt. eigenvalues -- 1.12696 1.20053 1.27464 1.28722 1.41271 Alpha virt. eigenvalues -- 1.43499 1.49220 1.51538 1.55101 1.57681 Alpha virt. eigenvalues -- 1.75695 1.79017 1.80553 1.85400 1.95817 Alpha virt. eigenvalues -- 1.97386 2.05758 2.06558 2.14732 2.15064 Alpha virt. eigenvalues -- 2.15585 2.16590 2.30737 2.32111 2.33528 Alpha virt. eigenvalues -- 2.53110 2.54487 2.64241 2.69464 2.71342 Alpha virt. eigenvalues -- 2.72092 2.72168 2.73769 3.01487 3.38192 Alpha virt. eigenvalues -- 4.08358 4.11743 4.11849 4.32671 4.33112 Alpha virt. eigenvalues -- 4.65355 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18928 -10.18919 -10.18795 -10.18783 -10.18739 1 1 H 1S -0.00002 -0.00042 0.00002 0.00003 -0.00004 2 2S 0.00053 0.00114 0.00008 -0.00003 -0.00031 3 2 H 1S -0.00040 0.00009 -0.00001 0.00003 0.00004 4 2S 0.00126 0.00018 -0.00008 0.00003 0.00033 5 3 C 1S 0.95476 -0.13647 -0.01981 -0.18995 -0.05994 6 2S 0.04751 -0.00703 -0.00101 -0.00996 -0.00328 7 2PX 0.00014 -0.00007 0.00000 -0.00028 -0.00008 8 2PY 0.00005 -0.00002 -0.00002 -0.00003 -0.00001 9 2PZ 0.00001 -0.00001 -0.00029 0.00006 -0.00023 10 3S -0.01533 0.00485 -0.00005 0.00744 0.00543 11 3PX -0.00297 0.00188 -0.00037 0.00211 0.00218 12 3PY -0.00052 0.00022 0.00005 0.00031 0.00036 13 3PZ -0.00025 0.00016 0.00147 -0.00027 0.00158 14 4XX -0.00899 0.00127 0.00019 0.00160 0.00047 15 4YY -0.00919 0.00122 0.00018 0.00166 0.00048 16 4ZZ -0.00888 0.00127 0.00015 0.00137 0.00034 17 4XY -0.00003 0.00003 0.00000 0.00002 0.00000 18 4XZ -0.00001 0.00000 -0.00004 0.00005 -0.00011 19 4YZ 0.00001 0.00000 0.00000 -0.00002 0.00000 20 4 C 1S 0.16368 0.00723 0.52754 0.33535 0.67793 21 2S 0.00759 0.00038 0.02609 0.01656 0.03423 22 2PX 0.00009 -0.00011 -0.00014 -0.00012 0.00026 23 2PY 0.00003 -0.00004 -0.00004 -0.00002 0.00004 24 2PZ 0.00030 -0.00003 -0.00011 -0.00007 -0.00016 25 3S 0.00437 -0.00286 -0.00438 -0.00432 -0.01589 26 3PX 0.00027 -0.00044 0.00089 0.00044 -0.00292 27 3PY -0.00008 0.00005 0.00017 0.00008 -0.00053 28 3PZ -0.00294 0.00165 0.00038 0.00092 0.00308 29 4XX -0.00182 -0.00002 -0.00516 -0.00323 -0.00601 30 4YY -0.00177 -0.00006 -0.00516 -0.00330 -0.00639 31 4ZZ -0.00187 -0.00003 -0.00508 -0.00310 -0.00617 32 4XY 0.00000 0.00001 0.00000 0.00001 0.00009 33 4XZ -0.00012 -0.00001 -0.00001 0.00004 0.00011 34 4YZ -0.00004 -0.00001 0.00000 0.00003 0.00004 35 5 C 1S 0.16942 0.00434 -0.43690 0.62621 -0.27583 36 2S 0.00788 0.00024 -0.02174 0.03108 -0.01382 37 2PX 0.00014 -0.00011 0.00008 -0.00012 -0.00014 38 2PY 0.00001 -0.00004 0.00002 -0.00001 -0.00004 39 2PZ -0.00028 0.00002 -0.00009 0.00012 -0.00008 40 3S 0.00425 -0.00291 0.00539 -0.00845 0.00309 41 3PX -0.00025 -0.00018 -0.00018 0.00043 0.00045 42 3PY 0.00018 -0.00010 0.00005 -0.00010 0.00010 43 3PZ 0.00292 -0.00172 0.00094 -0.00141 -0.00053 44 4XX -0.00191 0.00001 0.00422 -0.00593 0.00242 45 4YY -0.00182 -0.00003 0.00423 -0.00610 0.00264 46 4ZZ -0.00189 0.00000 0.00420 -0.00586 0.00258 47 4XY 0.00001 0.00001 0.00000 0.00002 -0.00006 48 4XZ 0.00012 0.00001 0.00000 -0.00007 0.00002 49 4YZ 0.00003 0.00001 0.00000 -0.00001 0.00000 50 6 C 1S 0.04896 0.17706 0.61322 0.42248 -0.55829 51 2S 0.00232 0.00827 0.03048 0.02094 -0.02832 52 2PX 0.00008 -0.00016 0.00012 0.00009 0.00026 53 2PY 0.00000 -0.00002 0.00002 0.00003 0.00007 54 2PZ 0.00006 0.00027 -0.00012 -0.00008 0.00019 55 3S -0.00178 0.00461 -0.00773 -0.00568 0.01448 56 3PX 0.00024 0.00018 -0.00034 -0.00038 -0.00253 57 3PY 0.00016 -0.00014 -0.00006 -0.00011 -0.00067 58 3PZ 0.00094 -0.00323 0.00135 0.00091 -0.00330 59 4XX -0.00049 -0.00197 -0.00589 -0.00399 0.00484 60 4YY -0.00051 -0.00190 -0.00594 -0.00412 0.00521 61 4ZZ -0.00050 -0.00196 -0.00584 -0.00392 0.00507 62 4XY 0.00001 -0.00003 0.00002 0.00004 -0.00011 63 4XZ 0.00004 0.00012 -0.00002 -0.00007 0.00007 64 4YZ 0.00000 0.00002 0.00000 0.00001 0.00000 65 7 H 1S -0.00006 -0.00005 -0.00022 -0.00014 -0.00029 66 2S 0.00082 -0.00024 0.00097 0.00062 0.00051 67 8 C 1S 0.04544 0.15967 -0.36936 0.47923 0.36633 68 2S 0.00214 0.00741 -0.01826 0.02366 0.01829 69 2PX 0.00009 -0.00011 -0.00009 0.00016 -0.00013 70 2PY 0.00000 -0.00004 -0.00002 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0.00200 65 7 H 1S 0.11037 -0.10678 -0.14148 -0.00314 0.12324 66 2S 0.03756 -0.06658 -0.09843 -0.00290 0.11692 67 8 C 1S -0.09817 0.00667 -0.05866 0.00090 -0.01774 68 2S 0.20308 -0.01402 0.12054 -0.00195 0.04104 69 2PX 0.08480 -0.11408 0.07646 -0.21274 -0.18009 70 2PY 0.01954 -0.02179 0.00349 -0.06844 -0.02882 71 2PZ -0.02529 0.16136 -0.11352 -0.15693 0.15174 72 3S 0.15587 -0.02690 0.15726 -0.00371 0.07095 73 3PX 0.04251 -0.03848 0.02478 -0.07279 -0.03242 74 3PY 0.00814 -0.00786 0.00101 -0.02414 -0.00099 75 3PZ -0.03685 0.05538 -0.03334 -0.05324 0.06462 76 4XX -0.00618 -0.00193 -0.00587 0.00284 0.00590 77 4YY -0.00765 -0.00033 -0.00544 -0.00003 0.00000 78 4ZZ 0.00208 -0.00168 0.00377 -0.00250 -0.01283 79 4XY 0.00061 -0.00094 -0.00185 0.00052 0.00202 80 4XZ -0.00451 -0.00177 -0.01465 -0.00123 0.00251 81 4YZ -0.00041 -0.00054 -0.00371 -0.00101 0.00038 82 9 H 1S -0.08223 -0.10736 -0.14204 0.00462 -0.15687 83 2S -0.02760 -0.06701 -0.09890 0.00419 -0.14942 84 10 C 1S 0.02392 0.01175 0.05965 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-0.30934 -0.08914 0.26030 34 4YZ 0.21904 0.06703 -0.08231 0.04802 0.05853 35 5 C 1S 0.03202 0.01527 -0.04283 -0.08807 0.00096 36 2S -0.04854 -0.19483 -0.02788 -0.55948 0.00184 37 2PX -0.20959 0.13722 0.33443 -0.04756 0.36150 38 2PY -0.04017 0.00126 0.08449 0.01263 0.05960 39 2PZ 0.03006 -0.26889 0.06008 0.12701 -0.17213 40 3S -0.63295 -0.34370 2.57797 6.38341 0.00396 41 3PX -0.26559 0.81905 1.23415 1.12608 1.57440 42 3PY -0.07025 0.13696 0.30315 0.44707 0.21180 43 3PZ -0.34159 -0.16032 0.54825 3.35273 -0.75106 44 4XX -0.34605 0.19526 0.54259 -0.00184 0.44108 45 4YY 0.14266 0.11225 -0.20047 -0.46561 0.03315 46 4ZZ 0.29757 -0.38908 -0.24947 0.49269 -0.47110 47 4XY -0.27894 0.05671 0.24384 0.11766 0.15220 48 4XZ 0.42466 0.45872 0.37041 -0.03788 0.45653 49 4YZ 0.17910 0.04228 0.08653 0.06770 0.02529 50 6 C 1S 0.03621 -0.00648 0.04111 0.08968 0.00095 51 2S -0.09367 0.17678 0.03385 0.56428 0.00234 52 2PX 0.17728 0.18394 0.34294 -0.05590 -0.35758 53 2PY 0.04107 0.03514 0.07033 -0.01827 -0.07418 54 2PZ 0.04156 -0.27086 0.05210 0.13601 0.17309 55 3S -0.79126 0.16331 -2.54568 -6.42724 -0.00171 56 3PX 0.08837 0.85238 1.23181 1.13737 -1.53715 57 3PY 0.04450 0.21277 0.29482 0.45885 -0.36596 58 3PZ 0.39533 -0.06676 0.53686 3.39590 0.76331 59 4XX -0.41659 -0.31004 -0.53271 -0.00314 0.45100 60 4YY 0.27300 -0.05083 0.20603 0.47521 0.03120 61 4ZZ 0.21032 0.46321 0.22953 -0.49523 -0.47980 62 4XY 0.03224 -0.04912 -0.20016 -0.12604 0.12515 63 4XZ 0.52637 -0.32380 -0.40327 0.04281 0.44161 64 4YZ 0.03663 -0.07197 -0.08065 -0.05125 0.09975 65 7 H 1S 0.25454 -0.06409 -0.06100 -0.11183 -0.00113 66 2S -0.02724 0.13231 0.23079 0.79506 0.00175 67 8 C 1S -0.03768 0.02895 0.03277 0.08774 -0.00077 68 2S 0.08753 -0.10372 0.09409 0.57587 -0.00234 69 2PX -0.19400 0.01088 0.36854 -0.02868 0.32302 70 2PY -0.04151 -0.03098 0.08650 -0.02692 0.09200 71 2PZ 0.01027 -0.27985 0.12277 -0.11810 0.22514 72 3S 0.89440 -1.65685 -2.14238 -6.34225 -0.00234 73 3PX -0.19926 -0.10425 1.49990 1.74963 1.38837 74 3PY -0.01755 -0.09026 0.32145 0.17855 0.44502 75 3PZ 0.40487 -0.55580 -0.17134 -3.13398 0.98182 76 4XX 0.25319 0.09718 -0.72599 -0.02472 -0.55611 77 4YY -0.27559 0.15456 0.17018 0.46276 -0.01228 78 4ZZ -0.04231 -0.38702 0.50652 -0.45258 0.56629 79 4XY 0.01575 -0.04188 -0.18227 -0.12363 -0.11544 80 4XZ 0.60894 -0.03729 0.30104 0.08033 0.24269 81 4YZ 0.04632 -0.09344 0.10035 -0.06146 0.13555 82 9 H 1S -0.25462 0.02298 -0.08510 -0.11790 0.00131 83 2S 0.01526 0.03300 0.25166 0.80119 -0.00137 84 10 C 1S 0.00022 -0.00392 0.00060 -0.10103 -0.00016 85 2S 0.00512 -0.08582 -0.31486 -0.49202 -0.00002 86 2PX -0.03545 0.06151 0.18806 -0.20621 -0.03473 87 2PY 0.01750 -0.00438 0.06440 -0.03959 0.01821 88 2PZ 0.39760 -0.33993 0.09014 -0.00056 0.40429 89 3S -0.03157 0.41607 0.63715 6.96524 -0.00003 90 3PX -0.00070 -0.20625 -0.84856 -3.44417 -0.15189 91 3PY 0.01647 -0.14980 -0.22090 -1.15349 0.07764 92 3PZ 0.23533 -1.23938 0.19721 -0.18969 1.74154 93 4XX -0.00449 -0.10005 0.07007 0.33798 0.10156 94 4YY 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-0.00946 0.76211 1.75555 11 3PX -1.87814 -0.05116 -0.01155 0.03242 0.32412 12 3PY -0.18140 0.00124 0.00547 0.01657 0.06972 13 3PZ -0.15111 -0.00410 0.12813 0.00407 0.02208 14 4XX 0.47049 -0.75251 0.03378 -1.06380 -1.10853 15 4YY 0.31752 -0.75003 0.01089 -1.09144 -1.04257 16 4ZZ -0.64454 -0.68339 -0.00853 -1.05780 -1.33801 17 4XY 0.00656 0.00161 -0.00518 0.01764 -0.00103 18 4XZ 0.11093 -0.00667 -0.14335 -0.00313 0.02577 19 4YZ -0.05003 0.00370 -0.01863 0.00305 -0.01539 20 4 C 1S -0.07110 -0.18858 0.24449 -0.13758 0.13883 21 2S -0.01119 1.29562 -1.50115 0.83112 -0.82092 22 2PX 0.06411 0.02968 -0.05699 -0.14080 -0.09396 23 2PY 0.02780 0.00309 -0.01378 -0.03655 -0.01906 24 2PZ -0.07950 -0.04613 -0.07668 -0.07753 -0.15522 25 3S 3.50923 0.35074 -0.71384 0.48038 -0.85759 26 3PX 1.03195 -0.03308 0.00507 0.15020 0.05175 27 3PY 0.09111 -0.00177 0.00367 0.04531 0.00685 28 3PZ -1.61480 0.05718 0.10294 -0.01190 0.22475 29 4XX 0.27418 -0.68771 0.86435 -0.60844 0.52692 30 4YY -0.27748 -0.72770 0.94691 -0.53656 0.51908 31 4ZZ -0.12737 -0.71429 0.97707 -0.41139 0.69092 32 4XY 0.15859 0.01067 -0.02065 -0.01724 -0.00169 33 4XZ 0.61396 0.04321 0.02188 0.05044 0.10397 34 4YZ 0.11257 0.00882 0.00363 0.01192 0.03084 35 5 C 1S -0.07092 -0.18796 -0.24184 -0.14359 0.14634 36 2S -0.01298 1.29126 1.48598 0.86819 -0.86515 37 2PX 0.05079 0.02093 0.07349 -0.15057 -0.11544 38 2PY 0.03569 0.00722 0.00808 -0.03052 -0.00470 39 2PZ 0.08621 0.05045 -0.06767 0.05328 0.14025 40 3S 3.51590 0.35278 0.70397 0.49806 -0.90486 41 3PX 0.73624 -0.02132 -0.02669 0.14534 0.08389 42 3PY 0.24028 -0.00623 0.00459 0.04753 -0.01507 43 3PZ 1.75761 -0.06044 0.09900 0.03592 -0.21853 44 4XX 0.44699 -0.67359 -0.86159 -0.60934 0.59807 45 4YY -0.29083 -0.72633 -0.93582 -0.56092 0.54399 46 4ZZ -0.28510 -0.72250 -0.96093 -0.45470 0.68876 47 4XY 0.12505 0.00840 0.02355 -0.02146 -0.00648 48 4XZ -0.51094 -0.03634 0.04243 -0.08392 -0.13116 49 4YZ -0.07884 -0.00606 0.00484 -0.00305 -0.01543 50 6 C 1S 0.07115 -0.18909 0.24107 0.14354 0.14628 51 2S 0.01475 1.29890 -1.48055 -0.86865 -0.86308 52 2PX 0.05459 -0.02108 0.07189 -0.15073 0.11074 53 2PY -0.00175 -0.00806 0.01477 -0.02803 0.02662 54 2PZ 0.08992 -0.05023 -0.06830 0.05323 -0.14185 55 3S -3.52429 0.35236 -0.70343 -0.49649 -0.91644 56 3PX 0.73360 0.02185 -0.02551 0.14975 -0.07041 57 3PY 0.29461 0.01244 -0.00332 0.02000 -0.01924 58 3PZ 1.77363 0.06204 0.10024 0.03537 0.22662 59 4XX -0.42576 -0.68020 0.85758 0.61162 0.58816 60 4YY 0.27552 -0.72929 0.93304 0.56032 0.55071 61 4ZZ 0.27824 -0.72674 0.95881 0.45304 0.68934 62 4XY -0.18212 0.01312 -0.02141 0.01548 0.01316 63 4XZ 0.50298 -0.03509 -0.04111 0.08111 -0.13037 64 4YZ 0.13856 -0.00933 -0.01054 0.01831 -0.02146 65 7 H 1S 0.25228 0.08792 -0.09883 0.05809 -0.04348 66 2S 0.28919 -0.17327 0.15449 -0.07423 0.09183 67 8 C 1S 0.07135 -0.18772 -0.24526 0.13743 0.13881 68 2S 0.01180 1.29127 1.50622 -0.83089 -0.81887 69 2PX 0.06832 -0.02942 -0.05577 -0.14101 0.08957 70 2PY -0.00947 -0.00365 -0.02046 -0.03443 0.04073 71 2PZ -0.07937 0.04665 -0.07616 -0.07786 0.15424 72 3S -3.51955 0.34460 0.71641 -0.47819 -0.86989 73 3PX 1.03662 0.03423 0.00414 0.15414 -0.03786 74 3PY 0.14371 0.00706 0.01173 0.01836 -0.04052 75 3PZ -1.63359 -0.05998 0.10290 -0.00776 -0.22747 76 4XX -0.25663 -0.68708 -0.86666 0.60923 0.51808 77 4YY 0.25250 -0.72231 -0.95080 0.53307 0.52705 78 4ZZ 0.13419 -0.71153 -0.97930 0.41277 0.68957 79 4XY -0.20476 0.01470 0.02003 0.01417 0.01653 80 4XZ -0.59863 0.04141 -0.01998 -0.04678 0.09972 81 4YZ -0.17795 0.01239 -0.00947 -0.02777 0.03941 82 9 H 1S 0.25231 0.08772 0.09800 0.06061 -0.04597 83 2S 0.28976 -0.17247 -0.15379 -0.07831 0.09701 84 10 C 1S -0.07300 -0.19341 -0.00397 0.28095 -0.27860 85 2S -0.01166 1.32033 0.02477 -1.73220 1.63629 86 2PX -0.09904 -0.04827 0.01630 -0.03712 0.15218 87 2PY -0.02938 -0.01762 -0.00830 -0.00425 0.04428 88 2PZ -0.00894 -0.00291 -0.18504 -0.00538 0.00853 89 3S 3.62878 0.39654 0.01080 -0.76312 1.76240 90 3PX -1.81960 0.04456 -0.01149 0.04190 -0.33021 91 3PY -0.63218 0.01743 0.00592 0.00509 -0.08072 92 3PZ -0.12287 0.00219 0.12983 0.00559 -0.02227 93 4XX -0.45323 -0.75189 -0.03584 1.05774 -1.09938 94 4YY -0.33844 -0.75038 -0.01204 1.09725 -1.05114 95 4ZZ 0.65242 -0.68230 0.00262 1.05775 -1.33654 96 4XY -0.06998 -0.00212 0.00222 -0.00087 -0.02550 97 4XZ -0.10673 -0.00723 0.13713 0.00174 0.02743 98 4YZ 0.04636 0.00327 0.04551 -0.00163 -0.01622 99 11 H 1S -0.25502 0.08792 -0.09779 -0.06042 -0.04653 100 2S -0.29859 -0.17400 0.15315 0.07937 0.09500 101 12 H 1S -0.25523 0.08724 0.09927 -0.05778 -0.04403 102 2S -0.29787 -0.17354 -0.15525 0.07530 0.09001 101 102 V V Eigenvalues -- 4.33112 4.65355 1 1 H 1S -0.00114 0.06634 2 2S 0.00249 0.07691 3 2 H 1S -0.00115 -0.06227 4 2S 0.00241 -0.07029 5 3 C 1S 0.00423 0.21060 6 2S -0.02440 -1.02409 7 2PX -0.01387 0.16034 8 2PY 0.00886 0.01888 9 2PZ 0.18868 0.01324 10 3S -0.02741 -3.23213 11 3PX 0.01106 -1.24334 12 3PY -0.00983 -0.16600 13 3PZ -0.19441 -0.09866 14 4XX -0.00590 0.78826 15 4YY 0.01646 0.72791 16 4ZZ 0.04234 1.12691 17 4XY 0.00590 0.00435 18 4XZ 0.14739 -0.03451 19 4YZ 0.00971 0.02123 20 4 C 1S -0.24607 -0.21228 21 2S 1.43998 1.04089 22 2PX -0.15161 -0.09117 23 2PY -0.03254 -0.01515 24 2PZ 0.06130 0.13134 25 3S 1.56568 3.20126 26 3PX 0.24825 0.68564 27 3PY 0.05229 0.09412 28 3PZ -0.21124 -1.05417 29 4XX -1.16169 -1.02347 30 4YY -0.93152 -0.74125 31 4ZZ -0.98342 -0.90676 32 4XY -0.06761 -0.06572 33 4XZ -0.08235 -0.17833 34 4YZ -0.02218 -0.04041 35 5 C 1S 0.24146 -0.21228 36 2S -1.41194 1.04009 37 2PX 0.14304 -0.06766 38 2PY 0.03945 -0.02752 39 2PZ 0.07938 -0.14331 40 3S -1.53744 3.20492 41 3PX -0.21102 0.49295 42 3PY -0.07270 0.19224 43 3PZ -0.23893 1.14639 44 4XX 1.16259 -1.07335 45 4YY 0.91216 -0.73690 46 4ZZ 0.94404 -0.86081 47 4XY 0.06437 -0.05558 48 4XZ -0.04387 0.15006 49 4YZ -0.00581 0.01517 50 6 C 1S 0.24149 0.21238 51 2S -1.41220 -1.03855 52 2PX -0.14440 -0.07044 53 2PY -0.03272 -0.01965 54 2PZ -0.07988 -0.14440 55 3S -1.53884 -3.20824 56 3PX 0.21551 0.50320 57 3PY 0.04981 0.16626 58 3PZ 0.24109 1.15716 59 4XX 1.16373 1.05796 60 4YY 0.91091 0.75026 61 4ZZ 0.94448 0.86248 62 4XY 0.06107 0.09293 63 4XZ -0.04312 -0.14940 64 4YZ -0.00664 -0.03011 65 7 H 1S 0.07911 0.07628 66 2S -0.14981 0.07082 67 8 C 1S -0.24611 0.21250 68 2S 1.43986 -1.03951 69 2PX 0.15339 -0.09434 70 2PY 0.02544 -0.00728 71 2PZ -0.06098 0.13140 72 3S 1.56646 -3.20699 73 3PX -0.25283 0.69869 74 3PY -0.02881 0.06778 75 3PZ 0.20979 -1.06017 76 4XX -1.16289 1.01022 77 4YY -0.93056 0.75757 78 4ZZ -0.98352 0.90493 79 4XY -0.06485 0.09975 80 4XZ -0.08215 0.17175 81 4YZ -0.02309 0.06063 82 9 H 1S -0.07766 0.07620 83 2S 0.14674 0.07112 84 10 C 1S 0.00412 -0.21106 85 2S -0.02366 1.02677 86 2PX 0.01387 0.15413 87 2PY -0.00920 0.05159 88 2PZ -0.18892 0.01155 89 3S -0.02649 3.24166 90 3PX -0.01163 -1.21318 91 3PY 0.01006 -0.37940 92 3PZ 0.19575 -0.08558 93 4XX -0.00480 -0.78625 94 4YY 0.01976 -0.73460 95 4ZZ 0.03679 -1.12833 96 4XY 0.00169 -0.01970 97 4XZ 0.13709 0.03536 98 4YZ 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-0.00008 83 2S -0.00300 -0.01291 -0.00804 -0.00091 -0.00161 84 10 C 1S -0.00221 0.00012 -0.00032 -0.00002 -0.00103 85 2S 0.03329 0.00890 0.00238 0.00021 0.01814 86 2PX 0.01686 0.00696 0.00222 0.00170 0.00313 87 2PY 0.00481 0.00231 0.00104 0.02602 0.00290 88 2PZ 0.05795 0.02289 0.00943 0.00225 0.00625 89 3S 0.02916 -0.00283 -0.00138 0.00054 0.01521 90 3PX 0.00370 0.00481 0.00759 0.00198 -0.00078 91 3PY 0.00140 0.00204 0.00084 0.04282 0.00221 92 3PZ 0.00777 0.00804 0.00538 0.00161 -0.00047 93 4XX -0.00063 -0.00144 -0.00039 0.00000 -0.00066 94 4YY -0.00066 -0.00065 0.00001 -0.00012 -0.00041 95 4ZZ -0.00065 0.00274 0.00060 0.00026 -0.00031 96 4XY 0.00009 -0.00001 0.00001 0.00017 0.00001 97 4XZ 0.00209 0.00039 0.00002 0.00005 0.00009 98 4YZ 0.00037 0.00009 0.00005 0.00095 0.00002 99 11 H 1S 0.00000 0.00009 0.00001 0.00001 0.00020 100 2S 0.00049 0.00126 0.00013 0.00006 0.00235 101 12 H 1S 0.06856 0.03946 0.01327 0.00041 0.03020 102 2S 0.04427 0.02441 0.01193 0.00029 0.02656 76 77 78 79 80 76 4XX 0.00105 77 4YY 0.00005 0.00096 78 4ZZ -0.00017 -0.00001 0.00128 79 4XY 0.00000 0.00000 0.00000 0.00054 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00158 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00001 0.00000 0.00001 0.00000 0.00009 83 2S -0.00030 0.00009 0.00031 -0.00001 0.00038 84 10 C 1S 0.00001 0.00000 -0.00015 0.00000 -0.00011 85 2S -0.00048 -0.00033 0.00213 0.00003 0.00115 86 2PX -0.00007 -0.00014 0.00182 0.00001 0.00014 87 2PY -0.00003 0.00005 0.00039 0.00026 0.00015 88 2PZ -0.00092 -0.00055 -0.00052 0.00008 0.00178 89 3S -0.00078 -0.00037 0.00157 0.00002 0.00058 90 3PX -0.00044 0.00005 0.00029 -0.00002 0.00024 91 3PY 0.00013 -0.00015 0.00011 0.00018 0.00005 92 3PZ -0.00094 -0.00025 0.00005 0.00001 0.00012 93 4XX 0.00002 0.00001 -0.00014 0.00000 0.00000 94 4YY 0.00001 0.00001 -0.00005 0.00000 -0.00001 95 4ZZ -0.00009 -0.00005 0.00014 -0.00001 -0.00014 96 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 97 4XZ 0.00000 -0.00002 -0.00013 0.00000 -0.00001 98 4YZ -0.00001 0.00000 -0.00001 -0.00004 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 101 12 H 1S -0.00048 -0.00076 0.00292 0.00000 0.00385 102 2S -0.00053 -0.00097 0.00319 -0.00001 0.00084 81 82 83 84 85 81 4YZ 0.00042 82 9 H 1S 0.00000 0.21740 83 2S 0.00002 0.11330 0.15703 84 10 C 1S -0.00002 0.00000 0.00000 2.05244 85 2S 0.00022 0.00000 0.00014 -0.01389 0.32943 86 2PX 0.00017 0.00000 0.00019 0.00000 0.00000 87 2PY 0.00112 0.00000 0.00002 0.00000 0.00000 88 2PZ 0.00034 0.00000 0.00031 0.00000 0.00000 89 3S 0.00011 0.00010 0.00127 -0.03069 0.20879 90 3PX 0.00006 0.00001 0.00045 0.00000 0.00000 91 3PY 0.00081 0.00001 0.00004 0.00000 0.00000 92 3PZ 0.00003 0.00021 0.00229 0.00000 0.00000 93 4XX 0.00001 0.00000 -0.00002 -0.00151 -0.00017 94 4YY 0.00001 0.00000 0.00000 -0.00101 -0.00907 95 4ZZ -0.00001 0.00000 0.00000 -0.00129 -0.00304 96 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 98 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00018 100 2S 0.00000 0.00000 0.00001 0.00021 -0.00291 101 12 H 1S 0.00011 -0.00001 -0.00092 0.00000 -0.00019 102 2S 0.00003 -0.00092 -0.00448 0.00021 -0.00295 86 87 88 89 90 86 2PX 0.41047 87 2PY 0.00000 0.33885 88 2PZ 0.00000 0.00000 0.41964 89 3S 0.00000 0.00000 0.00000 0.22930 90 3PX 0.08631 0.00000 0.00000 0.00000 0.07260 91 3PY 0.00000 0.11458 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.07475 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00180 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00546 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00325 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00002 0.00000 -0.00070 -0.00371 -0.00020 100 2S -0.00024 -0.00001 -0.01030 -0.01254 -0.00072 101 12 H 1S 0.00000 0.00000 -0.00073 -0.00374 0.00001 102 2S 0.00000 0.00002 -0.01061 -0.01261 0.00004 91 92 93 94 95 91 3PY 0.12721 92 3PZ 0.00000 0.04743 93 4XX 0.00000 0.00000 0.00135 94 4YY 0.00000 0.00000 0.00008 0.00073 95 4ZZ 0.00000 0.00000 -0.00025 0.00003 0.00125 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 -0.00236 -0.00001 0.00000 0.00012 100 2S -0.00001 -0.01058 -0.00036 0.00004 0.00085 101 12 H 1S -0.00005 -0.00249 -0.00001 0.00000 0.00011 102 2S 0.00002 -0.01130 -0.00022 0.00002 0.00065 96 97 98 99 100 96 4XY 0.00072 97 4XZ 0.00000 0.00106 98 4YZ 0.00000 0.00000 0.00073 99 11 H 1S 0.00000 -0.00001 0.00000 0.21739 100 2S 0.00000 -0.00009 0.00000 0.11330 0.15707 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 -0.00001 0.00000 -0.00017 101 102 101 12 H 1S 0.21742 102 2S 0.11338 0.15726 Gross orbital populations: 1 1 1 H 1S 0.52773 2 2S 0.34141 3 2 H 1S 0.52659 4 2S 0.34219 5 3 C 1S 1.99187 6 2S 0.70972 7 2PX 0.74115 8 2PY 0.56626 9 2PZ 0.75886 10 3S 0.51517 11 3PX 0.23698 12 3PY 0.43038 13 3PZ 0.17186 14 4XX 0.01399 15 4YY -0.02411 16 4ZZ 0.00030 17 4XY 0.00208 18 4XZ 0.01072 19 4YZ 0.00614 20 4 C 1S 1.99187 21 2S 0.71147 22 2PX 0.75050 23 2PY 0.56924 24 2PZ 0.75311 25 3S 0.51499 26 3PX 0.19926 27 3PY 0.41946 28 3PZ 0.21068 29 4XX 0.00203 30 4YY -0.02345 31 4ZZ 0.00832 32 4XY 0.00486 33 4XZ 0.01383 34 4YZ 0.00354 35 5 C 1S 1.99187 36 2S 0.71143 37 2PX 0.75265 38 2PY 0.57017 39 2PZ 0.75021 40 3S 0.51511 41 3PX 0.18947 42 3PY 0.41821 43 3PZ 0.22139 44 4XX 0.00067 45 4YY -0.02340 46 4ZZ 0.01079 47 4XY 0.00553 48 4XZ 0.01243 49 4YZ 0.00313 50 6 C 1S 1.99187 51 2S 0.71140 52 2PX 0.74630 53 2PY 0.57540 54 2PZ 0.75157 55 3S 0.51404 56 3PX 0.19430 57 3PY 0.41618 58 3PZ 0.21779 59 4XX 0.00003 60 4YY -0.02266 61 4ZZ 0.01076 62 4XY 0.00532 63 4XZ 0.01218 64 4YZ 0.00352 65 7 H 1S 0.53355 66 2S 0.33759 67 8 C 1S 1.99187 68 2S 0.71145 69 2PX 0.74549 70 2PY 0.57653 71 2PZ 0.75148 72 3S 0.51363 73 3PX 0.20127 74 3PY 0.41326 75 3PZ 0.21380 76 4XX 0.00142 77 4YY -0.02267 78 4ZZ 0.00832 79 4XY 0.00481 80 4XZ 0.01354 81 4YZ 0.00373 82 9 H 1S 0.53351 83 2S 0.33748 84 10 C 1S 1.99187 85 2S 0.71008 86 2PX 0.72340 87 2PY 0.58511 88 2PZ 0.75886 89 3S 0.51470 90 3PX 0.27372 91 3PY 0.39150 92 3PZ 0.17282 93 4XX 0.00647 94 4YY -0.01935 95 4ZZ 0.00024 96 4XY 0.00507 97 4XZ 0.01031 98 4YZ 0.00641 99 11 H 1S 0.53349 100 2S 0.33743 101 12 H 1S 0.53355 102 2S 0.33756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.597221 0.000018 0.000560 0.004416 0.004451 -0.041930 2 H 0.000018 0.596103 0.357472 -0.041542 -0.041481 0.004334 3 C 0.000560 0.357472 4.870490 0.545095 0.545111 -0.031329 4 C 0.004416 -0.041542 0.545095 4.849846 -0.033380 0.555170 5 C 0.004451 -0.041481 0.545111 -0.033380 4.849630 -0.039390 6 C -0.041930 0.004334 -0.031329 0.555170 -0.039390 4.847436 7 H -0.000181 -0.005355 -0.043645 0.358799 0.004729 -0.043562 8 C -0.042008 0.004312 -0.031385 -0.039394 0.555235 -0.033448 9 H -0.000183 -0.005294 -0.043624 0.004711 0.358824 0.000551 10 C 0.357594 0.000569 -0.047528 -0.030735 -0.030757 0.546335 11 H -0.005364 -0.000182 0.005078 -0.043785 0.000515 0.359092 12 H -0.005460 -0.000181 0.005082 0.000515 -0.043807 0.004770 7 8 9 10 11 12 1 H -0.000181 -0.042008 -0.000183 0.357594 -0.005364 -0.005460 2 H -0.005355 0.004312 -0.005294 0.000569 -0.000182 -0.000181 3 C -0.043645 -0.031385 -0.043624 -0.047528 0.005078 0.005082 4 C 0.358799 -0.039394 0.004711 -0.030735 -0.043785 0.000515 5 C 0.004729 0.555235 0.358824 -0.030757 0.000515 -0.043807 6 C -0.043562 -0.033448 0.000551 0.546335 0.359092 0.004770 7 H 0.601281 0.000552 -0.000181 0.005023 -0.006335 0.000015 8 C 0.000552 4.847171 -0.043547 0.546613 0.004742 0.359071 9 H -0.000181 -0.043547 0.601033 0.005028 0.000015 -0.006338 10 C 0.005023 0.546613 0.005028 4.866630 -0.043741 -0.043817 11 H -0.006335 0.004742 0.000015 -0.043741 0.601060 -0.000179 12 H 0.000015 0.359071 -0.006338 -0.043817 -0.000179 0.601438 Mulliken atomic charges: 1 1 H 0.130867 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.131227 29 H 0.000000 30 H 0.000000 31 C -0.131378 32 C -0.129717 33 C -0.129682 34 C -0.128028 35 H 0.128859 36 C -0.127913 37 H 0.129005 38 C -0.131215 39 H 0.129084 40 H 0.128891 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C -0.000152 32 C -0.000858 33 C -0.000677 34 C 0.001056 35 H 0.000000 36 C 0.000978 37 H 0.000000 38 C -0.000348 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.014784 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.015932 29 H 0.000000 30 H 0.000000 31 C -0.017080 32 C -0.013548 33 C -0.013214 34 C -0.014230 35 H 0.013696 36 C -0.014560 37 H 0.014048 38 C -0.014398 39 H 0.014498 40 H 0.014072 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C -0.001148 32 C 0.000148 33 C 0.000835 34 C 0.000268 35 H 0.000000 36 C -0.000489 37 H 0.000000 38 C 0.000386 39 H 0.000000 40 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 948.1372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0567 Y= 0.3151 Z= -0.0192 Tot= 0.3207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0419 YY= -39.3082 ZZ= -31.3944 XY= 1.5688 XZ= -0.1329 YZ= 0.4671 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2063 YY= -5.0600 ZZ= 2.8537 XY= 1.5688 XZ= -0.1329 YZ= 0.4671 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.9262 YYY= 205.0476 ZZZ= -4.8957 XYY= -20.0481 XXY= 59.7703 XXZ= -2.0100 XZZ= -12.9266 YZZ= 55.3058 YYZ= -3.5039 XYZ= 0.6400 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -299.4448 YYYY= -774.0131 ZZZZ= -268.9908 XXXY= 55.5694 XXXZ= -1.4746 YYYX= 63.7559 YYYZ= 5.9603 ZZZX= -1.0036 ZZZY= 3.2663 XXYY= -174.9760 XXZZ= -94.4405 YYZZ= -159.1397 XXYZ= 1.8426 YYXZ= -1.5699 ZZXY= 16.5920 N-N= 2.030143711142D+02 E-N=-9.433196875216D+02 KE= 2.298761068001D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.189283 15.877374 2 O -10.189193 15.877662 3 O -10.187949 15.875428 4 O -10.187826 15.879072 5 O -10.187386 15.885357 6 O -10.187299 15.889388 7 O -0.846303 1.485915 8 O -0.740276 1.599527 9 O -0.738671 1.601044 10 O -0.597130 1.459766 11 O -0.596306 1.460883 12 O -0.517033 0.937133 13 O -0.458382 1.295568 14 O -0.437938 1.445851 15 O -0.416871 1.215765 16 O -0.416236 1.201237 17 O -0.364743 1.012010 18 O -0.339954 1.391645 19 O -0.334306 1.302060 20 O -0.246647 1.119785 21 O -0.244341 1.125583 22 V -0.000269 1.347760 23 V 0.003443 1.355190 24 V 0.090767 0.918941 25 V 0.136858 1.124128 26 V 0.144214 0.957888 27 V 0.160021 1.427360 28 V 0.178351 1.215547 29 V 0.183188 1.210731 30 V 0.192192 1.189422 31 V 0.300285 1.495127 32 V 0.302458 1.489038 33 V 0.318468 1.536242 34 V 0.322169 1.536243 35 V 0.475181 1.461441 36 V 0.526996 1.987113 37 V 0.544509 2.825165 38 V 0.553075 1.700320 39 V 0.561013 1.925892 40 V 0.593828 1.518486 41 V 0.599706 2.077864 42 V 0.601303 2.041860 43 V 0.601877 2.473775 44 V 0.602707 2.476869 45 V 0.626519 1.982169 46 V 0.634642 2.044035 47 V 0.666342 2.183939 48 V 0.667710 2.201969 49 V 0.736387 2.244991 50 V 0.832947 2.717810 51 V 0.839885 2.972873 52 V 0.840349 2.745291 53 V 0.862384 2.506405 54 V 0.862974 2.501934 55 V 0.935447 2.615452 56 V 0.936622 2.460822 57 V 0.945306 2.460698 58 V 0.955301 2.937920 59 V 1.072713 2.067822 60 V 1.084777 2.076498 61 V 1.099009 2.218424 62 V 1.126959 2.277184 63 V 1.200530 2.358102 64 V 1.274642 2.407810 65 V 1.287222 2.358377 66 V 1.412705 2.546447 67 V 1.434995 2.505533 68 V 1.492199 2.664971 69 V 1.515384 2.690533 70 V 1.551015 2.742496 71 V 1.576808 2.728540 72 V 1.756952 2.926485 73 V 1.790174 3.159604 74 V 1.805527 2.913462 75 V 1.854004 3.203494 76 V 1.958174 3.427780 77 V 1.973863 3.479941 78 V 2.057581 3.635752 79 V 2.065578 3.636818 80 V 2.147323 3.536133 81 V 2.150644 3.539866 82 V 2.155845 3.359909 83 V 2.165899 3.361810 84 V 2.307368 3.561070 85 V 2.321112 3.576680 86 V 2.335276 3.561961 87 V 2.531102 4.036289 88 V 2.544875 4.041744 89 V 2.642414 3.976778 90 V 2.694643 4.429100 91 V 2.713423 4.405021 92 V 2.720917 4.534131 93 V 2.721679 4.515982 94 V 2.737693 4.200512 95 V 3.014868 4.933130 96 V 3.381920 5.198111 97 V 4.083579 10.185073 98 V 4.117433 10.197307 99 V 4.118494 10.197991 100 V 4.326714 10.122449 101 V 4.331118 10.127566 102 V 4.653555 10.328715 Total kinetic energy from orbitals= 2.298761068001D+02 Exact polarizability: 69.605 10.244 23.984 -0.621 3.005 71.204 Approx polarizability: 116.260 18.168 36.232 -0.992 5.268 118.211 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Sep 25 14:52:46 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Sep 25 14:52:46 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Sep 25 14:52:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri Sep 25 14:54:06 2009, MaxMem= 157286400 cpu: 79.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.23018587D-02 1.23977457D-01-7.53864866D-03 Polarizability= 6.96050381D+01 1.02444201D+01 2.39836359D+01 -6.21188276D-01 3.00545761D+00 7.12040072D+01 ***** Axes restored to original set ***** Cartesian Forces: Max 0.012772092 RMS 0.002267604 Leave Link 716 at Fri Sep 25 14:54:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 1 on chk file. ONIOM: generating point 1 -- low level on model system. Generating MM parameters for model system. Include all MM classes MM sanity checks: All charges sum to: 0.00000000 Charges of atoms sum to: 0.00000000 MMInit generated parameter data with length LenPar= 2602. Leave Link 120 at Fri Sep 25 14:54:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 12 primitive gaussians, 12 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.0062688757 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 25 14:54:07 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy, first and second derivatives. Energy per function type: Direct non-bonded 394.124040910 Non-bonded pair -394.114789476 Harmonic stretch I 0.000748376 Harmonic bend I 0.000068794 Amber torsion 0.005841341 Improper torsion 0.000286273 Energy per function class: Coulomb 0.003726377 Vanderwaals 0.005525057 Stretching 0.000748376 Bending 0.000068794 Torsion 0.005841341 Out-of-plane 0.000286273 Energy= 0.016196217814 NIter= 0. Dipole moment= -0.033509 0.138550 -0.041855 Leave Link 402 at Fri Sep 25 14:54:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-3.35093958D-02 1.38549622D-01-4.18549425D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.018826903 RMS 0.004343309 Leave Link 716 at Fri Sep 25 14:54:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.016196217814 ONIOM: gridpoint 2 method: high system: model energy: -232.243130146337 ONIOM: gridpoint 3 method: low system: real energy: 0.032734808342 ONIOM: extrapolated energy = -232.226591555809 ONIOM: calculating first derivatives. ONIOM: calculating second derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 8.75444693D-02 3.02436263D-02-1.46389079D-01 ONIOM: Polarizability= 5.80661119D+01-4.62410687D+00 6.97939923D+01 2.18168326D+01 7.65562839D+00 3.69325770D+01 ONIOM: Dipole moment (Debye): X= 0.2225 Y= 0.0769 Z= -0.3721 Tot= 0.4403 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri Sep 25 14:54:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Rotating derivatives to standard orientation. Dipole =-3.25590631D-02 1.69814194D-01-1.05603277D-02 Polarizability= 6.96050381D+01 1.02444201D+01 2.39836359D+01 -6.21188276D-01 3.00545761D+00 7.12040072D+01 Full mass-weighted force constant matrix: Low frequencies --- -4.1623 -1.1166 -0.0006 -0.0002 0.0011 2.6051 Low frequencies --- 48.5711 83.2577 92.9793 Diagonal vibrational polarizability: 0.6096344 3.6155569 0.7641122 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 -- 48.5702 83.2572 92.9793 Red. masses -- 2.8235 2.6580 2.5713 Frc consts -- 0.0039 0.0109 0.0131 %ModelSys -- 23.2596 24.0562 9.3593 %RealSys -- 76.7404 75.9438 90.6407 IR Inten -- 0.0528 0.0264 0.0959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.04 -0.04 -0.12 0.04 -0.05 -0.03 2 1 -0.01 0.04 0.02 0.14 -0.14 -0.14 0.09 -0.16 -0.03 3 1 -0.01 -0.02 0.04 0.00 0.00 -0.25 0.01 -0.02 -0.12 4 6 0.02 -0.02 -0.03 -0.02 0.02 -0.01 0.06 0.01 0.11 5 1 0.01 -0.05 -0.03 -0.05 0.10 -0.01 0.15 0.10 0.09 6 1 0.02 -0.02 -0.05 -0.02 0.04 -0.01 0.04 0.03 0.22 7 6 0.03 0.00 -0.06 -0.03 -0.07 0.12 -0.03 -0.07 0.13 8 1 -0.02 -0.01 -0.06 -0.09 -0.23 0.11 -0.19 -0.22 0.13 9 1 0.06 0.00 -0.03 -0.01 -0.02 0.28 0.01 -0.03 0.33 10 6 0.04 0.05 -0.12 -0.01 0.01 0.03 0.03 -0.01 -0.09 11 1 0.03 -0.01 -0.26 -0.04 -0.04 -0.11 -0.05 -0.04 -0.25 12 1 0.08 0.20 -0.13 0.06 0.14 0.02 0.18 0.10 -0.10 13 6 0.03 -0.01 0.04 -0.03 -0.05 0.13 0.00 -0.03 -0.09 14 1 -0.02 0.04 0.09 0.01 0.00 0.27 -0.01 -0.02 -0.08 15 1 0.09 -0.11 0.04 -0.12 -0.18 0.14 0.00 -0.03 -0.09 16 6 0.01 -0.04 0.12 0.00 0.02 0.00 0.01 -0.07 -0.09 17 1 -0.01 -0.07 0.21 0.02 0.03 -0.02 -0.01 -0.06 -0.15 18 1 -0.06 0.03 0.12 0.09 0.04 -0.01 0.00 -0.15 -0.08 19 6 0.09 -0.12 0.11 -0.10 0.06 -0.09 0.04 -0.05 0.01 20 1 0.23 -0.25 0.01 -0.24 0.10 -0.01 0.16 -0.10 -0.06 21 1 0.13 -0.13 0.31 -0.13 0.08 -0.25 0.09 0.00 0.16 22 6 -0.05 0.00 -0.01 0.01 0.00 -0.04 -0.14 -0.01 0.00 23 1 -0.10 0.14 0.07 0.05 -0.06 -0.10 -0.26 0.04 0.11 24 1 -0.10 -0.02 -0.12 0.04 0.01 0.03 -0.21 -0.02 -0.16 25 6 -0.08 -0.04 -0.09 0.00 0.03 -0.01 -0.06 -0.02 0.05 26 1 -0.20 -0.06 -0.07 -0.02 0.06 -0.02 -0.03 0.01 0.04 27 1 -0.07 -0.07 -0.20 0.00 0.02 -0.03 -0.06 -0.08 0.08 28 6 -0.01 -0.02 -0.06 0.01 0.01 0.04 0.00 0.01 0.05 29 1 0.00 -0.03 -0.08 0.02 0.04 0.08 0.05 0.00 0.08 30 1 0.04 -0.03 -0.07 0.01 -0.04 0.05 -0.02 -0.03 0.07 31 6 -0.01 0.04 -0.01 0.02 0.02 0.03 0.00 0.07 0.01 32 6 -0.05 0.14 0.00 0.03 0.13 0.01 0.03 0.03 0.00 33 6 0.03 -0.07 0.02 0.00 -0.10 0.02 -0.03 0.12 -0.01 34 6 -0.05 0.14 0.02 0.04 0.11 -0.03 0.04 0.00 -0.02 35 1 -0.08 0.23 -0.01 0.04 0.23 0.03 0.05 0.00 0.02 36 6 0.03 -0.07 0.04 0.01 -0.12 -0.02 -0.02 0.09 -0.03 37 1 0.06 -0.15 0.01 -0.01 -0.19 0.04 -0.05 0.17 0.00 38 6 -0.01 0.02 0.03 0.03 -0.02 -0.05 0.02 0.01 -0.03 39 1 -0.08 0.22 0.02 0.06 0.19 -0.05 0.07 -0.05 -0.02 40 1 0.06 -0.16 0.05 0.00 -0.21 -0.04 -0.04 0.12 -0.04 4 5 6 A A A Frequencies -- 128.9490 136.8432 150.0812 Red. masses -- 3.7570 2.5093 2.7552 Frc consts -- 0.0368 0.0277 0.0366 %ModelSys -- 15.4439 13.7179 9.2759 %RealSys -- 84.5561 86.2821 90.7241 IR Inten -- 0.0065 0.0102 0.0653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.09 0.03 -0.03 -0.01 -0.03 0.00 0.04 2 1 -0.01 -0.09 -0.10 0.05 -0.05 -0.01 -0.06 -0.01 0.05 3 1 -0.11 0.05 -0.18 0.03 0.01 -0.05 -0.01 0.02 0.06 4 6 -0.01 0.09 0.05 -0.03 -0.01 0.03 -0.02 0.02 0.07 5 1 -0.02 0.19 0.04 -0.04 0.01 0.03 0.04 0.03 0.06 6 1 0.01 0.03 0.07 -0.04 0.03 0.02 -0.03 0.02 0.12 7 6 0.05 0.08 0.14 -0.07 -0.05 0.05 -0.05 0.01 0.04 8 1 0.04 0.01 0.14 -0.01 -0.01 0.05 -0.21 -0.10 0.04 9 1 0.06 0.09 0.19 -0.12 -0.04 0.01 0.04 0.02 0.19 10 6 0.06 0.10 0.12 -0.09 -0.10 0.12 0.02 0.11 -0.19 11 1 0.04 0.14 0.18 -0.10 0.01 0.34 -0.02 0.03 -0.41 12 1 0.09 -0.01 0.12 -0.14 -0.35 0.14 0.17 0.32 -0.20 13 6 0.05 0.14 -0.05 -0.01 0.05 -0.13 -0.02 0.04 -0.05 14 1 0.01 0.10 -0.18 -0.01 -0.07 -0.38 -0.04 0.10 0.02 15 1 0.04 0.29 -0.05 0.07 0.31 -0.15 0.01 -0.05 -0.05 16 6 0.05 -0.03 -0.06 -0.05 0.02 -0.02 -0.03 0.06 0.00 17 1 -0.05 -0.05 -0.14 -0.04 0.02 -0.03 -0.01 0.06 0.02 18 1 0.08 -0.11 -0.06 -0.12 -0.03 -0.01 -0.08 0.06 0.00 19 6 0.16 -0.08 0.00 0.03 0.02 0.09 -0.01 0.07 0.04 20 1 0.25 -0.09 -0.05 0.14 0.00 0.03 -0.02 0.13 0.06 21 1 0.16 -0.12 0.10 0.05 0.00 0.20 -0.03 0.05 0.00 22 6 0.12 -0.07 0.00 -0.04 0.05 0.06 0.04 0.01 0.10 23 1 0.16 -0.04 -0.03 -0.09 0.08 0.11 0.02 -0.05 0.09 24 1 0.12 -0.12 0.03 -0.06 0.05 -0.01 0.04 0.03 0.09 25 6 0.01 -0.03 -0.01 0.01 0.01 0.03 0.11 0.01 0.13 26 1 -0.03 -0.02 -0.01 0.05 -0.03 0.03 0.27 -0.05 0.11 27 1 0.02 0.03 -0.06 0.01 0.00 0.07 0.09 0.05 0.29 28 6 -0.06 -0.09 0.05 0.03 0.06 -0.07 0.00 0.02 -0.06 29 1 -0.07 -0.04 0.11 0.02 0.00 -0.15 -0.04 -0.03 -0.15 30 1 -0.08 -0.14 0.06 0.05 0.15 -0.09 -0.01 0.18 -0.08 31 6 -0.06 -0.11 0.02 0.03 0.04 -0.05 0.00 -0.08 -0.05 32 6 -0.04 -0.01 0.00 0.00 0.09 -0.04 -0.02 -0.06 -0.04 33 6 -0.08 -0.12 0.00 0.06 -0.06 -0.03 0.03 -0.11 -0.03 34 6 -0.05 0.06 -0.05 0.01 0.05 -0.02 -0.04 -0.02 -0.01 35 1 -0.02 0.01 0.01 -0.02 0.16 -0.05 -0.04 -0.06 -0.05 36 6 -0.10 -0.02 -0.05 0.07 -0.10 -0.01 0.03 -0.09 0.00 37 1 -0.10 -0.18 0.01 0.08 -0.11 -0.03 0.06 -0.13 -0.04 38 6 -0.09 0.06 -0.07 0.04 -0.04 -0.01 -0.02 -0.02 0.01 39 1 -0.04 0.12 -0.06 -0.01 0.10 -0.02 -0.07 0.01 0.00 40 1 -0.12 -0.02 -0.06 0.10 -0.17 0.00 0.05 -0.11 0.01 7 8 9 A A A Frequencies -- 183.5744 220.2545 256.8743 Red. masses -- 3.0264 2.3376 3.4054 Frc consts -- 0.0601 0.0668 0.1324 %ModelSys -- 12.9520 4.8789 16.1773 %RealSys -- 87.0480 95.1211 83.8227 IR Inten -- 0.0256 0.0548 0.0088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.02 -0.05 -0.01 -0.04 0.04 0.01 2 1 -0.05 0.01 0.05 0.04 -0.13 -0.01 -0.04 0.13 0.01 3 1 -0.02 -0.03 0.08 -0.03 -0.06 -0.06 -0.05 0.00 0.05 4 6 0.11 0.00 0.03 0.10 -0.01 0.09 -0.12 -0.04 -0.12 5 1 0.16 -0.01 0.02 0.26 0.04 0.05 -0.28 -0.09 -0.09 6 1 0.12 -0.05 0.08 0.08 0.00 0.26 -0.12 0.01 -0.27 7 6 0.12 0.05 -0.05 -0.02 -0.04 -0.02 -0.11 -0.15 0.05 8 1 0.19 0.18 -0.04 -0.07 -0.01 -0.01 -0.15 -0.33 0.04 9 1 0.07 0.03 -0.19 -0.03 -0.04 -0.02 -0.10 -0.10 0.22 10 6 0.08 -0.04 0.06 -0.01 -0.08 -0.07 -0.08 -0.09 -0.01 11 1 0.13 -0.03 0.12 -0.01 -0.04 0.00 -0.14 -0.07 -0.05 12 1 0.03 -0.10 0.07 0.00 -0.14 -0.06 -0.06 -0.03 -0.02 13 6 0.01 -0.09 0.05 0.00 -0.04 -0.11 0.04 -0.06 0.04 14 1 0.02 -0.07 0.10 -0.02 -0.08 -0.21 0.09 -0.07 0.08 15 1 -0.06 -0.12 0.05 0.13 0.03 -0.12 0.01 -0.11 0.04 16 6 0.04 -0.12 -0.08 -0.07 0.05 0.11 0.07 -0.02 -0.02 17 1 0.06 -0.06 -0.26 0.02 0.02 0.31 0.06 -0.02 -0.01 18 1 0.14 -0.26 -0.07 -0.22 0.22 0.11 0.10 -0.01 -0.02 19 6 -0.09 0.03 0.00 -0.07 0.01 0.03 0.10 -0.04 -0.03 20 1 -0.19 0.11 0.07 -0.17 0.08 0.11 0.11 -0.03 -0.03 21 1 -0.09 0.11 -0.15 -0.13 -0.06 -0.13 0.10 -0.06 -0.02 22 6 -0.06 -0.06 0.11 0.15 -0.03 0.04 0.11 -0.05 -0.01 23 1 -0.05 -0.14 0.08 0.31 -0.08 -0.11 0.08 -0.08 0.01 24 1 -0.03 -0.03 0.14 0.23 -0.01 0.23 0.09 -0.04 -0.05 25 6 -0.01 -0.06 0.14 0.01 -0.02 -0.04 0.14 -0.02 0.06 26 1 0.13 -0.11 0.12 -0.10 -0.03 -0.02 0.28 -0.04 0.04 27 1 -0.02 -0.05 0.26 0.02 0.04 -0.16 0.13 0.04 0.20 28 6 -0.03 -0.01 -0.06 -0.01 -0.04 0.02 0.03 -0.02 -0.04 29 1 -0.02 -0.09 -0.15 0.00 -0.01 0.07 0.01 -0.04 -0.08 30 1 -0.04 0.13 -0.08 -0.01 -0.10 0.03 0.02 0.06 -0.05 31 6 -0.03 0.01 -0.07 -0.01 -0.01 0.01 0.01 -0.01 -0.02 32 6 -0.06 0.09 -0.06 -0.01 0.05 0.00 -0.04 0.05 0.00 33 6 0.00 0.00 -0.05 -0.03 0.03 0.00 0.01 0.09 -0.02 34 6 -0.07 0.12 -0.03 -0.01 0.07 -0.02 -0.06 0.13 0.04 35 1 -0.08 0.12 -0.07 0.00 0.06 0.01 -0.07 0.02 -0.03 36 6 0.00 0.03 -0.02 -0.04 0.07 -0.02 -0.01 0.13 0.03 37 1 0.03 -0.05 -0.06 -0.04 0.03 0.00 0.02 0.13 -0.03 38 6 -0.04 0.07 -0.02 -0.02 0.05 -0.02 -0.05 0.09 0.05 39 1 -0.11 0.18 -0.03 -0.01 0.09 -0.02 -0.09 0.17 0.04 40 1 0.02 0.00 -0.01 -0.05 0.10 -0.03 0.01 0.17 0.05 10 11 12 A A A Frequencies -- 274.3155 295.5075 306.9630 Red. masses -- 2.9285 2.4611 3.1689 Frc consts -- 0.1298 0.1266 0.1759 %ModelSys -- 6.2007 2.0697 10.5871 %RealSys -- 93.7993 97.9303 89.4129 IR Inten -- 0.0614 0.0935 0.0392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.00 0.00 -0.10 0.02 0.00 0.07 -0.03 2 1 -0.06 0.06 0.02 0.00 -0.15 0.03 0.02 0.10 -0.04 3 1 0.00 0.13 0.02 -0.03 -0.12 0.00 -0.03 0.02 -0.02 4 6 0.06 0.13 0.09 0.04 -0.09 0.06 0.03 0.02 -0.09 5 1 0.26 0.17 0.05 0.13 -0.09 0.05 -0.07 0.03 -0.07 6 1 0.02 0.17 0.31 0.04 -0.12 0.13 0.04 0.02 -0.16 7 6 -0.09 0.06 -0.05 0.03 -0.01 -0.06 0.05 -0.07 0.06 8 1 -0.09 0.17 -0.04 0.08 0.13 -0.05 0.03 -0.22 0.06 9 1 -0.20 0.08 -0.14 0.05 -0.06 -0.18 0.05 -0.02 0.21 10 6 -0.07 -0.16 -0.04 -0.03 0.06 0.05 0.05 -0.04 0.02 11 1 -0.03 -0.15 0.02 -0.04 0.08 0.08 -0.03 0.02 0.05 12 1 -0.10 -0.17 -0.04 -0.09 0.02 0.06 0.08 -0.09 0.02 13 6 0.04 -0.15 0.04 -0.02 0.09 0.03 0.12 0.03 -0.07 14 1 0.11 -0.15 0.11 -0.02 0.09 0.01 0.14 -0.04 -0.20 15 1 0.03 -0.24 0.05 0.00 0.11 0.03 0.22 0.14 -0.08 16 6 0.07 0.01 0.03 -0.05 0.09 0.06 0.06 0.09 0.08 17 1 0.13 0.00 0.12 -0.08 0.02 0.23 0.16 0.10 0.20 18 1 0.06 0.09 0.03 -0.07 0.26 0.06 -0.02 0.23 0.08 19 6 0.08 -0.01 -0.02 0.01 -0.05 -0.10 -0.09 0.11 -0.03 20 1 0.13 -0.09 -0.07 0.06 -0.12 -0.15 -0.19 0.09 0.01 21 1 0.11 0.01 0.09 0.01 -0.10 0.02 -0.06 0.20 -0.10 22 6 -0.04 0.06 -0.08 -0.09 -0.03 -0.13 -0.18 0.05 0.01 23 1 -0.15 0.10 0.02 -0.28 -0.06 0.01 -0.27 0.04 0.07 24 1 -0.10 0.03 -0.21 -0.14 0.01 -0.30 -0.22 0.07 -0.09 25 6 0.05 0.08 0.01 0.12 -0.02 0.07 -0.04 -0.08 -0.04 26 1 0.14 0.12 -0.01 0.35 0.03 0.02 -0.04 -0.08 -0.04 27 1 0.03 0.09 0.12 0.09 -0.05 0.33 -0.05 -0.17 0.00 28 6 -0.02 0.04 0.04 0.03 -0.05 0.05 0.01 -0.09 -0.04 29 1 -0.06 0.09 0.07 0.07 -0.02 0.11 -0.01 -0.11 -0.07 30 1 -0.05 0.03 0.05 -0.04 -0.07 0.07 0.05 -0.09 -0.05 31 6 -0.02 -0.05 0.01 0.01 -0.01 -0.01 0.01 -0.12 0.01 32 6 0.01 -0.05 0.00 0.00 0.04 -0.01 0.01 -0.10 0.02 33 6 -0.02 -0.11 0.01 -0.01 0.02 -0.03 0.02 -0.07 0.02 34 6 0.00 0.00 -0.03 -0.02 0.06 -0.01 -0.02 0.04 0.03 35 1 0.03 -0.05 0.01 -0.01 0.05 -0.02 0.01 -0.16 0.02 36 6 -0.02 -0.03 -0.02 -0.01 0.01 -0.02 0.00 0.05 0.03 37 1 -0.02 -0.16 0.02 -0.02 0.02 -0.02 0.05 -0.11 0.02 38 6 -0.02 0.05 -0.04 -0.02 0.00 -0.01 -0.03 0.11 0.02 39 1 0.00 0.02 -0.03 -0.02 0.09 -0.02 -0.04 0.07 0.03 40 1 -0.04 -0.04 -0.03 0.00 0.00 -0.01 -0.01 0.07 0.03 13 14 15 A A A Frequencies -- 343.0514 353.6444 383.9797 Red. masses -- 2.7683 2.5614 2.8417 Frc consts -- 0.1919 0.1887 0.2469 %ModelSys -- 6.9797 6.2715 8.4297 %RealSys -- 93.0203 93.7285 91.5703 IR Inten -- 0.2975 0.1924 0.1436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.12 -0.04 0.10 0.08 0.01 -0.03 -0.10 2 1 -0.20 0.12 0.16 -0.18 0.26 0.11 0.17 -0.18 -0.13 3 1 0.09 0.02 0.28 0.10 0.11 0.26 -0.06 0.06 -0.31 4 6 -0.06 -0.03 0.06 -0.05 0.04 -0.05 -0.07 0.07 0.05 5 1 -0.03 -0.10 0.06 -0.23 -0.01 -0.01 0.01 0.14 0.04 6 1 -0.07 0.00 0.07 -0.03 0.02 -0.22 -0.08 0.09 0.12 7 6 -0.09 -0.01 -0.03 0.06 0.04 0.10 -0.07 0.10 -0.03 8 1 -0.10 0.06 -0.03 0.04 -0.08 0.09 -0.07 0.19 -0.02 9 1 -0.08 -0.04 -0.08 0.07 0.06 0.18 -0.10 0.08 -0.12 10 6 -0.07 0.00 -0.02 0.10 -0.03 0.00 -0.03 -0.01 -0.04 11 1 -0.09 0.02 -0.01 0.10 -0.03 0.00 -0.02 0.01 0.02 12 1 -0.09 0.03 -0.03 0.16 -0.06 0.00 -0.06 -0.02 -0.04 13 6 0.07 0.05 0.04 0.05 -0.05 -0.08 0.12 0.04 0.00 14 1 0.13 0.04 0.07 0.00 -0.07 -0.20 0.14 0.01 -0.04 15 1 0.05 0.00 0.05 0.15 0.05 -0.10 0.17 0.04 0.00 16 6 0.10 0.07 -0.02 -0.02 -0.03 0.09 0.12 0.04 0.05 17 1 0.11 0.09 -0.09 0.03 -0.08 0.31 0.14 0.01 0.17 18 1 0.16 0.02 -0.02 -0.14 0.18 0.09 0.10 0.17 0.05 19 6 0.05 0.08 -0.01 -0.05 -0.08 -0.06 0.03 -0.02 -0.10 20 1 -0.01 0.12 0.03 -0.12 -0.08 -0.03 -0.10 0.03 -0.03 21 1 0.06 0.14 -0.07 -0.08 -0.11 -0.13 0.02 0.02 -0.22 22 6 -0.01 -0.02 0.09 0.01 -0.07 -0.07 -0.01 -0.12 0.03 23 1 0.03 -0.01 0.06 0.01 -0.12 -0.09 0.02 -0.18 -0.01 24 1 -0.03 -0.05 0.08 0.03 -0.06 -0.02 -0.01 -0.12 0.04 25 6 -0.08 -0.08 -0.01 -0.01 0.04 0.07 -0.05 -0.10 0.06 26 1 -0.25 -0.03 0.02 0.08 0.08 0.05 0.01 -0.15 0.06 27 1 -0.06 -0.12 -0.17 -0.02 0.06 0.15 -0.06 -0.10 0.09 28 6 0.01 -0.12 0.13 -0.04 0.04 0.07 -0.02 -0.01 -0.10 29 1 0.16 -0.05 0.34 0.03 0.07 0.16 -0.04 -0.15 -0.30 30 1 -0.10 -0.35 0.20 -0.12 -0.01 0.11 0.09 0.18 -0.17 31 6 0.03 0.01 -0.05 -0.03 0.09 -0.03 -0.02 0.08 0.02 32 6 0.02 0.05 -0.07 -0.01 0.05 -0.05 -0.03 0.06 0.04 33 6 0.01 0.01 -0.08 -0.01 0.03 -0.04 -0.02 0.07 0.04 34 6 0.01 0.02 -0.07 0.00 -0.05 -0.04 0.01 -0.07 0.05 35 1 0.01 0.09 -0.08 -0.01 0.08 -0.04 -0.03 0.08 0.04 36 6 0.03 -0.02 -0.07 0.02 -0.07 -0.03 -0.01 -0.03 0.05 37 1 0.00 0.00 -0.07 -0.01 0.04 -0.04 -0.02 0.13 0.03 38 6 0.02 -0.04 -0.05 0.03 -0.06 -0.02 0.02 -0.09 0.04 39 1 0.00 0.05 -0.07 -0.01 -0.06 -0.03 0.03 -0.12 0.05 40 1 0.05 -0.04 -0.07 0.03 -0.11 -0.03 -0.01 -0.03 0.05 16 17 18 A A A Frequencies -- 409.0098 418.4570 461.0704 Red. masses -- 2.7051 3.6646 3.1529 Frc consts -- 0.2666 0.3781 0.3949 %ModelSys -- 68.1034 17.8124 17.4923 %RealSys -- 31.8966 82.1876 82.5077 IR Inten -- 0.0044 0.0198 0.0497 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.07 0.13 0.05 0.01 0.06 0.02 -0.04 2 1 -0.14 0.14 0.11 0.09 0.12 0.02 0.15 0.01 -0.07 3 1 0.09 -0.01 0.24 0.14 0.01 0.08 0.04 0.05 -0.10 4 6 0.04 -0.03 -0.02 0.16 0.02 -0.06 0.05 0.06 -0.05 5 1 0.06 -0.07 -0.02 0.25 0.00 -0.08 -0.03 0.07 -0.04 6 1 0.03 -0.01 0.01 0.13 0.10 0.05 0.06 0.06 -0.13 7 6 -0.01 -0.07 -0.01 -0.03 -0.13 -0.04 0.07 0.03 0.04 8 1 -0.02 -0.11 -0.01 -0.04 -0.24 -0.05 0.09 -0.01 0.03 9 1 0.01 -0.06 0.05 -0.04 -0.08 0.11 0.03 0.06 0.06 10 6 -0.03 0.02 0.01 -0.08 0.03 0.03 0.05 -0.05 0.02 11 1 -0.05 0.03 0.00 -0.11 0.05 0.03 0.10 -0.10 -0.01 12 1 -0.03 0.03 0.01 -0.12 0.03 0.03 0.08 -0.06 0.02 13 6 0.00 0.04 0.02 -0.03 0.09 0.05 -0.11 -0.11 -0.01 14 1 0.00 0.04 0.02 0.00 0.08 0.07 0.00 -0.07 0.21 15 1 -0.01 0.04 0.02 -0.05 0.07 0.05 -0.22 -0.24 0.00 16 6 0.00 0.02 0.00 -0.02 0.06 -0.01 -0.09 0.19 -0.08 17 1 -0.03 0.00 0.01 -0.09 0.01 0.06 -0.03 0.17 0.09 18 1 0.01 0.04 0.00 0.01 0.13 -0.01 -0.16 0.29 -0.09 19 6 0.01 -0.02 -0.03 0.06 -0.06 -0.09 0.10 0.07 -0.02 20 1 0.01 -0.01 -0.03 0.08 -0.05 -0.09 0.28 0.06 -0.10 21 1 0.01 -0.03 -0.03 0.05 -0.11 -0.05 0.12 -0.01 0.21 22 6 0.00 -0.04 0.00 0.02 -0.11 0.01 0.01 0.01 0.05 23 1 0.01 -0.06 -0.01 0.13 -0.14 -0.08 -0.02 0.03 0.09 24 1 0.00 -0.07 0.02 0.04 -0.21 0.12 -0.02 0.01 -0.02 25 6 -0.04 -0.01 0.03 -0.18 0.04 0.10 0.01 -0.06 0.00 26 1 -0.02 -0.03 0.03 -0.18 0.04 0.11 0.03 -0.07 0.00 27 1 -0.04 0.00 0.03 -0.18 0.12 0.04 0.01 -0.03 0.04 28 6 -0.01 0.04 -0.06 -0.14 0.08 0.02 -0.06 -0.12 0.01 29 1 -0.09 -0.04 -0.22 -0.16 0.04 -0.06 0.01 -0.08 0.13 30 1 0.08 0.20 -0.12 -0.15 0.18 0.00 -0.13 -0.21 0.05 31 6 -0.01 -0.01 0.05 -0.06 -0.02 -0.04 -0.05 0.00 -0.06 32 6 0.01 0.16 0.02 0.01 -0.13 -0.06 -0.07 0.10 -0.06 33 6 0.00 -0.18 0.05 0.03 0.02 0.00 0.00 0.00 -0.02 34 6 0.08 -0.14 -0.03 -0.01 0.05 -0.02 -0.03 -0.09 0.04 35 1 0.03 0.34 0.05 0.04 -0.24 -0.04 -0.12 0.19 -0.09 36 6 -0.06 0.16 -0.05 0.07 -0.06 0.05 -0.01 0.03 0.07 37 1 0.00 -0.39 0.08 0.09 0.07 -0.03 0.07 -0.01 -0.05 38 6 0.01 0.02 -0.05 0.07 0.07 0.02 0.04 -0.07 0.07 39 1 0.17 -0.32 -0.04 -0.10 0.09 0.00 -0.08 -0.16 0.08 40 1 -0.16 0.33 -0.10 0.08 -0.16 0.05 0.00 0.10 0.08 19 20 21 A A A Frequencies -- 472.1928 487.3276 495.2807 Red. masses -- 2.5736 2.8265 3.5507 Frc consts -- 0.3381 0.3955 0.5132 %ModelSys -- 38.3050 11.1840 39.3580 %RealSys -- 61.6950 88.8160 60.6420 IR Inten -- 0.2010 0.0672 3.6535 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.06 0.02 0.08 -0.02 -0.18 0.03 -0.06 2 1 0.27 -0.20 -0.11 -0.07 0.18 -0.01 -0.17 -0.01 -0.06 3 1 -0.11 -0.03 -0.31 0.10 0.06 0.12 -0.28 -0.08 -0.05 4 6 -0.03 0.00 0.01 0.15 0.08 -0.07 0.07 0.01 -0.04 5 1 -0.04 0.02 0.01 0.33 0.13 -0.11 0.23 0.10 -0.08 6 1 -0.04 0.03 -0.02 0.12 0.13 0.16 0.08 -0.08 0.18 7 6 -0.03 0.02 -0.02 -0.03 -0.08 -0.04 0.03 -0.06 -0.01 8 1 -0.03 0.04 -0.02 -0.08 -0.24 -0.05 0.02 -0.15 -0.01 9 1 -0.03 0.01 -0.05 -0.06 -0.01 0.16 0.03 -0.03 0.09 10 6 -0.02 0.02 -0.02 -0.05 0.03 0.01 0.00 -0.01 0.02 11 1 -0.03 0.03 0.00 -0.08 0.05 0.02 -0.01 0.01 0.03 12 1 -0.04 0.02 -0.02 -0.09 0.03 0.01 -0.01 -0.03 0.02 13 6 0.04 0.03 0.00 0.03 0.09 0.03 -0.03 -0.01 0.01 14 1 -0.01 0.02 -0.10 -0.02 0.06 -0.09 0.01 0.00 0.07 15 1 0.10 0.09 0.00 0.08 0.18 0.02 -0.06 -0.04 0.01 16 6 0.04 -0.09 0.04 0.03 -0.08 0.03 -0.03 0.06 -0.02 17 1 0.02 -0.08 -0.03 -0.03 -0.04 -0.19 -0.03 0.04 0.05 18 1 0.06 -0.14 0.04 0.11 -0.25 0.03 -0.04 0.11 -0.03 19 6 -0.05 -0.03 0.02 -0.06 0.01 0.06 0.03 -0.01 -0.04 20 1 -0.12 -0.03 0.05 -0.13 0.02 0.10 0.05 0.01 -0.04 21 1 -0.05 0.01 -0.08 -0.07 0.05 -0.04 0.03 -0.04 -0.01 22 6 -0.01 0.01 -0.03 0.02 0.05 -0.03 0.02 -0.05 0.04 23 1 0.01 0.00 -0.05 -0.04 0.05 0.02 0.02 -0.07 0.03 24 1 0.01 -0.01 0.02 0.01 0.13 -0.08 0.01 -0.04 0.02 25 6 -0.02 0.07 0.02 0.13 -0.04 -0.07 -0.02 -0.04 0.03 26 1 -0.02 0.12 0.02 0.25 -0.05 -0.09 -0.16 -0.02 0.06 27 1 -0.02 0.09 0.03 0.11 0.00 0.10 0.01 -0.15 -0.14 28 6 -0.03 0.02 0.09 -0.03 -0.10 -0.02 0.16 0.06 0.03 29 1 0.07 0.13 0.30 0.03 -0.02 0.12 0.31 0.00 0.06 30 1 -0.19 -0.16 0.17 -0.07 -0.21 0.02 0.15 0.00 0.05 31 6 0.01 -0.01 -0.11 -0.06 0.06 0.00 0.09 0.23 -0.03 32 6 -0.03 0.03 -0.11 -0.07 0.07 0.00 -0.01 -0.02 0.03 33 6 0.08 -0.11 -0.08 -0.06 0.05 0.02 0.03 -0.03 -0.07 34 6 -0.02 -0.07 0.08 -0.03 -0.09 0.01 -0.03 -0.09 0.08 35 1 -0.12 0.06 -0.17 -0.07 0.10 0.00 -0.08 -0.20 -0.02 36 6 0.03 0.10 0.08 -0.03 -0.08 0.04 0.01 -0.07 -0.02 37 1 0.20 -0.23 -0.12 -0.05 0.09 0.01 0.02 -0.22 -0.03 38 6 -0.01 0.05 0.10 0.02 -0.07 0.02 -0.18 0.13 0.01 39 1 -0.09 -0.20 0.13 -0.03 -0.15 0.03 0.07 -0.28 0.07 40 1 0.10 0.19 0.14 -0.03 -0.12 0.03 0.15 -0.22 0.06 22 23 24 A A A Frequencies -- 596.6039 665.1594 694.9671 Red. masses -- 2.5761 6.3022 2.5605 Frc consts -- 0.5402 1.6428 0.7286 %ModelSys -- 59.3840 86.7469 15.9643 %RealSys -- 40.6160 13.2531 84.0357 IR Inten -- 14.5668 0.0873 0.7325 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 0.05 0.02 -0.03 -0.04 0.19 -0.02 0.05 2 1 0.17 -0.08 0.04 0.07 -0.15 -0.05 0.22 -0.01 0.05 3 1 0.03 -0.03 -0.06 -0.02 0.01 -0.16 0.23 0.03 0.03 4 6 -0.05 -0.05 0.05 0.00 0.02 -0.02 0.05 0.04 0.00 5 1 -0.25 -0.16 0.10 -0.03 0.04 -0.02 -0.20 -0.08 0.06 6 1 -0.03 0.00 -0.20 0.00 0.03 -0.06 0.05 0.16 -0.32 7 6 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 0.03 0.01 8 1 0.01 0.12 0.02 0.00 -0.02 -0.01 -0.02 0.05 0.01 9 1 0.00 -0.03 -0.10 -0.01 0.02 0.02 -0.06 0.05 0.01 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 11 1 -0.02 0.00 -0.02 0.00 0.00 0.01 -0.03 -0.01 -0.03 12 1 0.01 0.01 -0.02 -0.01 0.00 0.00 -0.03 0.02 -0.01 13 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 14 1 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 15 1 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 17 1 0.02 0.01 -0.02 0.00 0.00 0.00 0.01 -0.02 0.04 18 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 19 6 0.00 0.02 0.02 0.00 0.00 0.00 0.01 -0.01 -0.02 20 1 -0.01 0.03 0.03 0.00 0.01 0.00 -0.08 0.03 0.04 21 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 -0.13 22 6 0.03 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 23 1 0.01 0.02 0.02 -0.01 0.00 0.01 -0.14 -0.01 0.16 24 1 0.02 0.06 -0.04 0.00 -0.01 -0.01 -0.06 0.02 -0.16 25 6 0.04 -0.04 -0.04 0.00 0.02 0.02 0.06 -0.02 0.02 26 1 0.23 -0.10 -0.07 0.00 0.06 0.02 -0.28 0.02 0.08 27 1 0.01 0.04 0.16 0.00 0.03 0.04 0.11 -0.19 -0.35 28 6 -0.10 -0.08 -0.05 0.00 -0.02 0.05 0.16 0.08 0.04 29 1 -0.03 -0.05 0.04 0.02 0.05 0.16 0.20 0.02 -0.01 30 1 -0.12 -0.14 -0.03 0.00 -0.14 0.07 0.21 0.13 0.02 31 6 -0.08 0.18 0.01 -0.01 0.01 0.10 0.00 0.05 0.00 32 6 0.03 -0.02 -0.01 -0.30 -0.02 0.16 -0.09 -0.06 0.00 33 6 -0.03 -0.02 0.05 0.26 0.04 0.20 -0.10 -0.06 -0.03 34 6 0.04 -0.01 -0.05 -0.26 -0.09 -0.20 -0.11 0.01 -0.03 35 1 0.15 -0.33 0.05 -0.23 0.01 0.21 -0.14 -0.08 -0.03 36 6 -0.01 -0.03 0.01 0.28 0.08 -0.16 -0.12 0.01 0.00 37 1 0.03 -0.33 0.07 0.19 -0.06 0.25 -0.13 -0.09 -0.01 38 6 0.00 0.20 -0.03 0.01 0.01 -0.10 0.02 -0.03 0.00 39 1 0.11 -0.32 -0.03 -0.15 -0.15 -0.24 -0.15 0.01 -0.01 40 1 0.01 -0.37 -0.01 0.20 0.07 -0.22 -0.16 -0.02 -0.03 25 26 27 A A A Frequencies -- 747.2548 762.8811 795.2333 Red. masses -- 2.6458 1.3915 1.2675 Frc consts -- 0.8704 0.4771 0.4723 %ModelSys -- 43.1993 3.3101 2.4114 %RealSys -- 56.8007 96.6899 97.5886 IR Inten -- 3.1263 0.1517 1.2792 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.03 0.04 0.01 0.03 0.02 -0.05 0.02 2 1 -0.13 0.10 -0.01 0.11 -0.06 0.02 -0.02 -0.03 0.03 3 1 0.15 0.01 0.14 -0.01 0.02 -0.06 0.03 -0.10 0.08 4 6 -0.02 0.01 -0.02 0.02 0.02 0.02 0.00 0.00 -0.02 5 1 0.15 0.10 -0.06 -0.13 -0.05 0.05 0.03 -0.01 -0.02 6 1 -0.05 0.02 0.16 0.03 0.06 -0.15 0.00 0.01 -0.02 7 6 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.07 -0.03 8 1 -0.04 -0.06 -0.01 -0.03 0.00 0.00 -0.20 -0.26 -0.04 9 1 0.00 0.04 0.07 -0.02 0.01 0.01 0.05 0.16 0.33 10 6 0.02 0.00 0.00 0.00 -0.03 -0.03 -0.01 0.05 -0.02 11 1 0.06 -0.01 0.04 0.02 -0.01 0.02 0.08 0.19 0.37 12 1 0.01 -0.04 0.00 -0.02 -0.06 -0.03 -0.21 -0.32 0.01 13 6 0.02 0.00 0.01 0.05 0.02 0.02 0.00 0.01 -0.04 14 1 0.03 0.00 0.02 0.10 0.00 0.04 0.02 0.14 0.26 15 1 0.02 -0.01 0.01 0.09 -0.01 0.02 -0.15 -0.29 -0.02 16 6 0.00 0.02 0.00 -0.01 0.05 0.01 0.03 -0.06 -0.03 17 1 -0.01 0.04 -0.07 -0.05 0.10 -0.20 0.10 -0.12 0.24 18 1 0.03 -0.03 0.00 0.09 -0.12 0.01 -0.11 0.19 -0.04 19 6 -0.02 0.01 0.01 -0.07 0.01 0.01 0.01 -0.01 0.00 20 1 0.10 -0.05 -0.06 0.26 -0.17 -0.21 -0.03 -0.02 0.02 21 1 0.00 -0.02 0.17 -0.01 -0.06 0.44 0.02 0.03 -0.03 22 6 -0.01 0.00 -0.01 -0.05 0.00 -0.05 -0.03 0.03 0.01 23 1 0.17 -0.06 -0.18 0.28 -0.14 -0.36 0.04 0.04 -0.03 24 1 0.08 0.00 0.20 0.13 -0.02 0.38 0.02 0.03 0.12 25 6 -0.04 -0.02 -0.02 -0.02 0.00 0.01 -0.01 0.01 -0.01 26 1 0.27 -0.06 -0.07 0.11 0.02 -0.02 0.05 0.00 -0.02 27 1 -0.08 0.02 0.28 -0.04 -0.04 0.15 -0.01 0.01 0.06 28 6 -0.01 0.00 -0.04 0.05 0.00 0.01 0.01 0.00 -0.01 29 1 0.16 0.04 0.12 0.07 -0.02 -0.02 0.01 0.01 0.01 30 1 -0.08 -0.17 0.00 0.08 0.01 0.00 0.00 -0.03 0.00 31 6 0.00 0.20 -0.01 0.03 -0.04 0.01 0.01 -0.03 0.00 32 6 0.01 -0.12 0.04 -0.02 0.02 0.02 0.00 0.02 0.01 33 6 0.02 -0.12 0.01 -0.03 0.02 -0.03 -0.01 0.01 -0.01 34 6 -0.04 0.12 0.02 -0.01 -0.03 0.01 0.00 0.00 0.01 35 1 0.01 -0.30 0.03 -0.05 0.07 0.00 0.00 -0.04 0.01 36 6 -0.04 0.12 -0.01 -0.02 -0.03 -0.02 0.00 0.00 -0.01 37 1 0.02 -0.27 0.03 -0.07 0.07 -0.02 -0.01 -0.04 0.00 38 6 0.06 -0.18 0.01 -0.02 0.03 0.00 -0.01 0.01 0.00 39 1 -0.06 0.23 0.01 0.00 -0.05 0.00 0.04 -0.08 0.01 40 1 -0.08 0.25 -0.02 0.00 -0.06 -0.01 0.03 -0.09 0.00 28 29 30 A A A Frequencies -- 811.3617 812.2724 826.6852 Red. masses -- 1.9300 1.4287 1.4541 Frc consts -- 0.7486 0.5554 0.5855 %ModelSys -- 25.8027 44.5810 5.4831 %RealSys -- 74.1973 55.4190 94.5169 IR Inten -- 7.2227 17.3559 1.2466 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.00 0.00 -0.02 -0.04 0.04 0.02 -0.04 2 1 -0.11 0.00 0.04 -0.14 0.11 -0.01 -0.05 0.15 -0.03 3 1 0.08 -0.19 0.20 0.10 -0.03 0.11 0.13 0.05 0.06 4 6 0.07 0.03 -0.04 -0.06 -0.01 -0.02 -0.03 -0.01 -0.01 5 1 -0.05 0.00 -0.02 0.19 0.09 -0.08 0.10 0.04 -0.03 6 1 0.10 0.03 -0.22 -0.09 -0.02 0.25 -0.06 0.04 0.15 7 6 -0.01 0.09 0.02 0.00 0.02 -0.01 -0.03 -0.06 0.02 8 1 -0.06 0.01 0.02 -0.03 -0.04 -0.01 0.14 0.23 0.03 9 1 -0.08 0.17 0.15 0.02 0.02 0.04 -0.08 -0.15 -0.29 10 6 -0.05 -0.01 0.01 0.03 -0.01 0.00 0.00 0.04 0.06 11 1 -0.03 -0.12 -0.19 0.06 0.00 0.04 -0.06 -0.02 -0.15 12 1 0.02 0.19 -0.01 0.04 -0.04 0.00 0.14 0.27 0.05 13 6 -0.07 -0.05 0.03 0.03 -0.01 0.01 -0.02 -0.01 -0.02 14 1 -0.16 -0.17 -0.33 0.04 -0.02 0.00 -0.05 0.00 -0.03 15 1 0.09 0.28 0.01 0.06 0.01 0.01 -0.08 0.01 -0.02 16 6 0.02 0.00 0.04 -0.02 0.02 0.01 0.04 -0.09 -0.05 17 1 0.02 0.02 -0.04 -0.03 0.05 -0.11 0.15 -0.18 0.37 18 1 0.10 -0.10 0.05 0.04 -0.07 0.01 -0.16 0.29 -0.06 19 6 0.06 0.03 -0.02 -0.05 0.01 -0.01 0.01 0.01 -0.02 20 1 -0.03 0.07 0.04 0.09 -0.08 -0.10 0.08 -0.02 -0.06 21 1 0.07 0.10 -0.13 -0.04 -0.05 0.17 0.06 0.08 0.04 22 6 0.00 0.01 -0.02 0.01 0.01 -0.03 -0.04 0.04 0.03 23 1 0.05 0.04 -0.05 -0.02 -0.03 -0.02 0.16 0.01 -0.15 24 1 -0.01 -0.06 0.00 0.02 0.05 -0.04 0.05 0.01 0.28 25 6 -0.05 0.02 0.01 0.04 0.00 0.04 -0.01 0.01 -0.01 26 1 0.08 0.03 -0.02 -0.24 0.05 0.09 0.09 0.00 -0.03 27 1 -0.08 0.09 0.16 0.09 -0.06 -0.25 -0.03 -0.01 0.10 28 6 -0.02 -0.04 0.00 0.01 -0.02 0.05 0.05 0.00 -0.01 29 1 -0.05 -0.07 -0.07 -0.10 -0.12 -0.15 0.10 0.03 0.05 30 1 0.00 -0.01 -0.02 0.10 0.21 -0.01 0.03 -0.09 0.01 31 6 0.05 -0.05 0.00 -0.03 -0.04 0.00 0.01 -0.04 0.00 32 6 -0.01 0.04 0.07 -0.01 0.04 -0.05 -0.03 0.02 0.00 33 6 0.00 0.03 -0.08 0.00 0.05 0.03 -0.02 0.01 0.00 34 6 0.00 0.03 0.08 -0.02 0.04 -0.03 -0.02 0.01 0.00 35 1 -0.04 -0.21 0.04 0.06 -0.30 -0.03 -0.02 -0.10 0.00 36 6 0.01 0.02 -0.07 -0.01 0.05 0.04 -0.02 -0.01 0.01 37 1 -0.03 -0.19 -0.04 0.12 -0.33 0.02 -0.01 -0.02 0.00 38 6 -0.04 -0.03 0.00 0.04 -0.02 0.01 0.01 0.01 0.00 39 1 0.14 -0.22 0.07 0.03 -0.32 0.01 0.02 -0.18 0.02 40 1 0.15 -0.19 -0.01 0.08 -0.31 0.06 -0.01 -0.08 0.01 31 32 33 A A A Frequencies -- 844.6132 852.8351 865.1841 Red. masses -- 1.8882 1.4695 1.4536 Frc consts -- 0.7936 0.6297 0.6411 %ModelSys -- 28.6213 55.3041 61.8050 %RealSys -- 71.3787 44.6959 38.1950 IR Inten -- 4.6958 0.3912 0.2297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.01 -0.03 0.05 0.05 -0.03 0.05 0.05 2 1 0.12 -0.02 -0.02 0.19 -0.14 0.01 0.18 -0.15 0.01 3 1 -0.02 0.17 -0.14 -0.15 0.11 -0.20 -0.14 0.14 -0.21 4 6 0.03 0.03 0.03 0.01 0.01 0.01 0.01 0.01 0.03 5 1 -0.17 0.00 0.08 -0.03 -0.05 0.03 -0.08 -0.06 0.05 6 1 0.04 0.08 -0.15 0.01 0.01 -0.02 0.02 0.01 -0.06 7 6 0.01 -0.09 0.03 0.01 -0.02 -0.04 0.02 -0.03 -0.04 8 1 0.15 0.18 0.04 -0.02 -0.13 -0.05 -0.02 -0.15 -0.05 9 1 -0.03 -0.18 -0.26 0.05 -0.01 0.05 0.07 -0.02 0.06 10 6 0.01 -0.02 -0.02 0.00 0.03 0.02 0.00 0.02 0.00 11 1 -0.07 0.03 0.02 0.02 0.01 0.00 0.03 0.02 0.03 12 1 0.02 -0.10 -0.01 -0.04 0.06 0.02 -0.07 0.00 0.01 13 6 0.06 0.07 -0.04 -0.03 -0.02 0.01 -0.03 -0.02 0.02 14 1 0.16 0.20 0.33 -0.11 -0.06 -0.13 -0.08 -0.04 -0.09 15 1 -0.11 -0.26 -0.01 0.01 0.11 0.00 0.01 0.08 0.01 16 6 -0.02 0.01 -0.03 0.02 -0.05 0.00 0.01 -0.04 0.00 17 1 -0.07 0.00 -0.03 0.06 -0.08 0.14 0.03 -0.06 0.09 18 1 -0.08 0.02 -0.03 -0.03 0.08 -0.01 -0.01 0.04 0.00 19 6 -0.03 -0.04 0.04 0.01 0.03 -0.03 0.00 0.02 -0.02 20 1 -0.11 0.01 0.10 0.07 -0.02 -0.07 0.06 -0.03 -0.07 21 1 -0.07 -0.09 -0.07 0.04 0.07 0.04 0.03 0.05 0.04 22 6 0.02 -0.01 -0.01 0.00 0.06 -0.02 0.01 0.05 -0.02 23 1 -0.08 0.05 0.10 0.08 0.06 -0.09 0.04 0.06 -0.05 24 1 -0.03 0.00 -0.13 0.04 0.06 0.07 0.03 0.06 0.02 25 6 -0.01 0.02 0.00 0.00 0.00 0.03 0.01 0.00 0.03 26 1 0.00 0.02 -0.01 -0.07 0.02 0.04 -0.11 0.03 0.06 27 1 -0.02 0.09 0.01 0.01 0.00 -0.02 0.02 0.00 -0.07 28 6 -0.04 -0.02 0.01 -0.01 -0.06 0.04 -0.02 -0.06 0.03 29 1 -0.12 -0.02 -0.05 -0.07 -0.21 -0.18 -0.06 -0.18 -0.15 30 1 -0.04 0.04 -0.01 0.11 0.15 -0.03 0.06 0.13 -0.02 31 6 0.03 -0.03 0.01 -0.01 0.04 0.01 0.00 0.03 -0.01 32 6 -0.02 0.02 0.08 0.01 -0.06 -0.01 0.00 0.05 0.00 33 6 0.00 0.03 -0.09 0.00 0.04 -0.02 0.00 -0.07 -0.01 34 6 0.00 0.04 0.08 0.02 -0.05 -0.01 -0.02 0.07 -0.01 35 1 -0.04 -0.22 0.05 -0.03 0.30 -0.02 0.07 -0.43 0.02 36 6 0.01 0.04 -0.09 -0.02 0.05 -0.02 0.02 -0.05 -0.01 37 1 -0.02 -0.31 -0.04 0.06 -0.40 0.01 -0.06 0.32 -0.03 38 6 -0.01 -0.09 0.01 0.01 -0.04 0.02 0.01 -0.04 0.00 39 1 0.12 -0.12 0.06 -0.11 0.43 -0.04 0.11 -0.33 0.01 40 1 0.15 -0.19 -0.03 0.08 -0.27 0.01 -0.10 0.41 -0.05 34 35 36 A A A Frequencies -- 870.1646 884.7681 891.3664 Red. masses -- 1.7864 2.1133 1.9394 Frc consts -- 0.7970 0.9747 0.9079 %ModelSys -- 21.9185 12.6097 6.4334 %RealSys -- 78.0815 87.3903 93.5666 IR Inten -- 3.4848 0.8762 0.1248 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.05 -0.13 -0.03 0.01 0.04 0.01 0.04 2 1 -0.21 0.12 0.00 -0.11 -0.19 0.01 0.14 -0.03 0.02 3 1 0.13 -0.21 0.25 -0.25 -0.13 -0.02 0.03 0.06 -0.05 4 6 0.04 0.00 -0.03 0.14 0.03 0.00 -0.05 0.00 0.00 5 1 -0.01 0.05 -0.03 -0.25 -0.05 0.08 0.10 0.00 -0.03 6 1 0.05 0.01 -0.11 0.23 -0.07 -0.42 -0.09 0.06 0.15 7 6 -0.04 0.03 0.06 0.00 0.04 0.04 -0.01 0.01 -0.06 8 1 0.03 0.23 0.08 0.03 0.11 0.04 -0.08 -0.19 -0.07 9 1 -0.13 0.02 -0.09 -0.08 0.07 0.03 0.03 0.05 0.11 10 6 -0.03 0.00 0.01 -0.09 -0.02 -0.01 0.03 0.01 0.04 11 1 -0.09 0.00 -0.06 -0.16 -0.06 -0.14 0.06 -0.04 -0.03 12 1 0.04 0.07 0.00 -0.08 0.13 -0.02 0.03 0.12 0.03 13 6 0.04 0.02 -0.02 0.03 0.03 0.01 0.04 -0.03 0.05 14 1 0.10 0.06 0.12 0.08 0.00 0.01 0.05 -0.12 -0.14 15 1 -0.03 -0.12 -0.01 0.02 0.01 0.01 0.14 0.17 0.04 16 6 0.02 -0.03 -0.03 0.02 -0.03 -0.04 -0.01 -0.01 -0.05 17 1 0.07 -0.05 0.09 0.06 -0.07 0.14 0.03 -0.04 0.09 18 1 -0.06 0.10 -0.03 -0.05 0.17 -0.05 -0.04 0.16 -0.06 19 6 -0.07 0.01 0.01 -0.05 -0.01 -0.02 -0.08 0.00 -0.06 20 1 0.08 -0.10 -0.10 0.11 -0.08 -0.13 0.20 -0.08 -0.23 21 1 -0.05 -0.04 0.19 -0.02 -0.04 0.18 -0.05 -0.09 0.26 22 6 0.03 0.04 -0.03 -0.02 -0.02 0.06 0.01 -0.04 0.10 23 1 0.01 0.04 -0.02 -0.01 -0.09 0.03 -0.16 -0.12 0.21 24 1 0.04 0.10 -0.06 0.00 0.01 0.10 -0.03 0.03 -0.03 25 6 0.04 0.00 0.04 0.06 0.00 -0.02 0.08 0.00 -0.02 26 1 -0.20 0.02 0.09 -0.04 -0.04 0.00 -0.12 -0.07 0.02 27 1 0.07 0.02 -0.18 0.08 -0.03 -0.16 0.12 0.03 -0.27 28 6 -0.07 -0.08 0.05 -0.01 0.05 -0.03 -0.07 0.05 -0.06 29 1 -0.17 -0.24 -0.21 0.00 0.19 0.15 -0.10 0.27 0.20 30 1 0.03 0.22 -0.03 -0.11 -0.08 0.02 -0.27 -0.13 0.02 31 6 -0.01 0.08 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 32 6 0.01 -0.04 0.02 0.05 0.02 -0.07 -0.01 0.00 0.09 33 6 0.03 -0.04 -0.03 0.03 0.03 0.09 -0.01 -0.01 -0.06 34 6 0.02 -0.03 0.05 0.01 0.03 -0.06 0.03 0.00 0.08 35 1 -0.06 0.17 -0.01 0.15 -0.13 -0.02 -0.04 0.03 0.07 36 6 0.04 -0.03 -0.02 0.00 0.04 0.06 0.03 0.00 -0.08 37 1 0.00 0.20 -0.05 0.11 -0.15 0.08 -0.09 0.00 -0.03 38 6 -0.03 0.04 0.00 0.01 -0.07 0.00 -0.01 0.01 0.00 39 1 -0.04 0.22 0.03 0.01 -0.06 -0.04 0.10 0.05 0.04 40 1 0.01 0.27 -0.01 -0.01 -0.07 0.05 0.07 -0.02 -0.06 37 38 39 A A A Frequencies -- 942.0414 961.9043 970.2332 Red. masses -- 1.8648 2.1324 1.2998 Frc consts -- 0.9750 1.1625 0.7209 %ModelSys -- 1.2898 1.2936 97.5852 %RealSys -- 98.7102 98.7064 2.4148 IR Inten -- 0.0685 0.0621 0.4089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.09 0.00 0.02 0.01 0.02 -0.01 0.01 2 1 0.18 -0.21 0.07 0.08 -0.01 0.00 0.03 -0.01 0.01 3 1 -0.16 -0.07 -0.07 -0.04 0.04 -0.06 0.00 -0.02 0.01 4 6 -0.02 0.02 -0.07 0.01 -0.02 -0.02 -0.01 -0.01 -0.01 5 1 0.19 0.02 -0.11 0.07 -0.02 -0.03 0.04 -0.01 -0.02 6 1 -0.05 0.06 0.09 0.01 -0.05 0.04 -0.01 0.01 0.02 7 6 -0.02 0.05 -0.05 0.00 -0.01 0.02 -0.01 0.01 0.00 8 1 -0.02 -0.15 -0.07 0.07 0.05 0.02 -0.02 0.01 0.00 9 1 -0.09 0.15 0.12 0.03 -0.03 -0.02 -0.03 0.02 0.00 10 6 -0.01 -0.02 0.11 -0.04 0.08 0.04 0.01 -0.01 0.01 11 1 -0.08 -0.15 -0.22 -0.09 0.11 0.04 0.02 -0.02 -0.02 12 1 0.17 0.38 0.09 -0.05 0.10 0.04 0.05 0.01 0.01 13 6 0.08 0.00 -0.02 -0.07 -0.06 -0.09 0.00 0.00 -0.01 14 1 0.28 -0.06 0.06 -0.08 -0.04 -0.03 0.00 0.01 0.01 15 1 0.00 -0.03 -0.01 -0.18 -0.19 -0.09 -0.02 0.00 0.00 16 6 -0.01 0.03 -0.10 0.09 0.03 0.04 0.00 0.01 0.00 17 1 0.08 0.03 0.03 0.34 0.17 -0.03 -0.01 0.01 -0.01 18 1 -0.18 0.18 -0.11 0.13 -0.09 0.06 0.01 -0.01 0.00 19 6 -0.04 -0.03 0.10 0.01 0.05 0.10 0.01 -0.01 0.00 20 1 -0.11 0.05 0.18 -0.04 0.06 0.14 -0.03 0.00 0.03 21 1 -0.10 -0.12 0.02 0.09 0.22 0.15 0.01 0.00 -0.04 22 6 0.04 -0.03 -0.04 -0.05 -0.11 -0.07 -0.02 0.00 0.00 23 1 -0.02 0.05 0.03 0.03 -0.33 -0.22 0.01 -0.02 -0.03 24 1 -0.01 -0.02 -0.16 -0.01 -0.13 0.03 0.00 -0.01 0.06 25 6 -0.06 0.00 -0.03 0.07 -0.07 -0.05 0.01 0.00 -0.01 26 1 0.16 0.01 -0.08 0.05 -0.04 -0.05 0.01 0.00 -0.01 27 1 -0.09 0.03 0.20 0.10 -0.24 -0.17 0.01 -0.02 -0.03 28 6 0.02 0.00 0.05 -0.05 0.08 0.06 0.01 0.01 0.00 29 1 -0.01 -0.08 -0.09 -0.24 0.18 0.04 -0.01 0.04 0.02 30 1 0.14 0.11 0.00 -0.10 0.27 0.04 0.00 0.01 0.00 31 6 0.01 0.00 0.01 -0.02 0.01 0.00 -0.01 -0.02 0.00 32 6 0.01 0.01 -0.03 0.00 -0.01 0.01 -0.01 0.08 -0.01 33 6 -0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.01 0.07 0.00 34 6 -0.01 0.00 -0.04 0.00 0.01 0.02 0.02 -0.07 0.02 35 1 0.04 0.00 -0.01 0.00 0.02 0.01 0.06 -0.52 0.00 36 6 -0.01 0.00 0.00 0.02 0.01 -0.03 0.02 -0.07 -0.01 37 1 -0.03 0.06 0.00 -0.01 0.01 -0.03 0.05 -0.45 0.04 38 6 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.02 0.00 39 1 -0.01 -0.06 -0.03 0.03 -0.05 0.02 -0.14 0.46 -0.01 40 1 -0.01 -0.01 0.00 0.06 0.00 -0.01 -0.15 0.46 -0.07 40 41 42 A A A Frequencies -- 974.0159 980.5044 993.6365 Red. masses -- 1.3634 1.8342 1.9699 Frc consts -- 0.7621 1.0389 1.1459 %ModelSys -- 99.5047 3.3472 2.6002 %RealSys -- 0.4953 96.6528 97.3998 IR Inten -- 0.0260 0.0536 0.0492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.04 -0.07 0.01 0.02 -0.08 2 1 -0.01 0.01 0.00 -0.11 0.18 -0.06 -0.16 0.17 -0.06 3 1 0.01 0.01 0.00 0.15 0.12 0.02 0.17 0.08 0.05 4 6 0.00 0.00 0.01 0.00 -0.03 0.08 -0.01 -0.01 0.08 5 1 -0.01 0.00 0.01 -0.13 -0.06 0.11 -0.17 -0.03 0.12 6 1 0.00 0.00 0.00 0.05 -0.13 -0.01 0.02 -0.08 -0.03 7 6 0.01 0.00 0.00 0.05 0.00 0.00 0.05 0.01 -0.02 8 1 0.00 -0.01 0.00 0.06 -0.05 -0.01 -0.01 -0.10 -0.03 9 1 0.02 0.00 0.01 0.24 -0.05 0.08 0.18 -0.01 0.09 10 6 0.00 0.00 0.00 -0.08 0.08 -0.01 -0.02 -0.04 -0.05 11 1 0.00 0.00 0.00 -0.14 0.16 0.09 0.00 -0.05 -0.03 12 1 -0.02 0.00 0.00 -0.31 0.09 0.00 -0.16 -0.03 -0.05 13 6 0.00 0.00 0.01 0.02 -0.07 0.00 0.03 0.02 0.09 14 1 0.01 -0.01 -0.01 0.08 -0.18 -0.13 0.07 -0.08 -0.08 15 1 0.01 0.01 0.01 0.14 -0.05 0.00 0.16 0.22 0.09 16 6 0.00 0.00 -0.01 0.02 -0.01 -0.03 -0.04 0.00 -0.08 17 1 -0.01 0.00 0.00 0.21 0.04 0.04 -0.13 -0.08 0.07 18 1 -0.01 0.01 -0.01 -0.05 0.07 -0.04 -0.17 0.18 -0.10 19 6 0.00 0.00 0.00 -0.08 0.05 0.04 0.04 -0.04 0.02 20 1 0.00 0.00 0.00 0.12 0.05 -0.06 -0.07 0.10 0.12 21 1 0.00 -0.01 -0.01 -0.06 0.00 0.28 0.01 -0.04 -0.15 22 6 0.00 0.00 0.01 0.10 -0.06 -0.04 -0.06 0.00 0.04 23 1 0.00 0.00 0.01 -0.13 -0.03 0.17 0.06 0.01 -0.05 24 1 0.00 0.00 0.00 -0.03 -0.06 -0.37 0.00 0.00 0.19 25 6 0.00 0.00 -0.01 -0.08 0.02 0.01 0.04 -0.05 -0.11 26 1 0.02 0.00 -0.01 0.04 0.06 -0.01 0.25 -0.06 -0.17 27 1 0.00 0.00 0.02 -0.11 0.15 0.16 0.02 -0.14 0.05 28 6 0.00 0.00 0.00 0.04 -0.01 -0.02 -0.02 0.04 0.12 29 1 -0.01 0.00 0.00 0.13 -0.06 -0.02 -0.29 0.02 -0.08 30 1 0.01 0.01 0.00 0.07 -0.10 -0.01 0.11 0.37 0.05 31 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.01 0.01 32 6 0.02 -0.09 0.00 -0.02 0.02 0.01 -0.01 0.01 -0.01 33 6 -0.02 0.09 -0.01 0.00 0.02 0.00 0.01 -0.01 -0.03 34 6 -0.02 0.08 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.02 35 1 -0.07 0.48 -0.02 -0.03 -0.10 -0.01 -0.04 -0.04 -0.03 36 6 0.02 -0.09 0.01 -0.02 -0.01 0.02 0.02 0.01 0.00 37 1 0.08 -0.49 0.02 0.03 -0.08 0.00 0.04 0.06 -0.05 38 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 39 1 0.12 -0.44 0.03 -0.04 0.08 0.00 -0.07 0.02 0.04 40 1 -0.14 0.49 -0.04 -0.04 0.03 0.01 0.07 -0.01 0.03 43 44 45 A A A Frequencies -- 1003.3263 1015.8497 1025.7148 Red. masses -- 1.9125 2.0299 1.6323 Frc consts -- 1.1343 1.2342 1.0118 %ModelSys -- 1.1420 0.9270 0.2257 %RealSys -- 98.8580 99.0730 99.7743 IR Inten -- 0.0423 0.0276 0.0294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.01 0.01 0.03 0.05 0.00 0.01 0.00 2 1 -0.14 -0.13 0.04 0.24 0.01 0.00 0.03 0.01 -0.01 3 1 -0.02 -0.16 0.12 -0.11 0.04 -0.12 -0.03 0.01 -0.02 4 6 0.02 0.10 0.01 -0.01 -0.07 -0.10 0.02 -0.01 -0.01 5 1 -0.18 0.13 0.05 0.31 -0.04 -0.17 0.03 -0.04 -0.02 6 1 -0.04 0.36 -0.18 0.01 -0.24 0.17 0.02 -0.03 -0.01 7 6 -0.09 -0.09 -0.04 0.02 0.06 0.11 -0.03 -0.01 0.02 8 1 -0.14 0.01 -0.04 0.10 0.23 0.13 -0.03 0.09 0.03 9 1 -0.22 -0.10 -0.21 -0.02 0.05 0.02 -0.03 -0.03 -0.04 10 6 0.13 0.05 0.00 -0.04 -0.06 -0.07 0.00 0.06 0.00 11 1 0.24 0.10 0.19 -0.07 -0.04 -0.04 0.02 0.09 0.08 12 1 0.15 -0.16 0.02 -0.01 -0.20 -0.07 -0.02 0.00 0.00 13 6 -0.01 -0.02 0.03 -0.02 0.06 0.01 -0.03 -0.05 -0.03 14 1 -0.16 0.03 -0.03 -0.12 0.15 0.08 -0.03 -0.10 -0.11 15 1 0.03 0.08 0.03 -0.02 0.01 0.02 -0.04 -0.02 -0.04 16 6 -0.01 -0.03 0.01 0.00 -0.07 0.05 0.06 0.06 0.00 17 1 0.02 -0.04 0.06 -0.07 -0.12 0.09 0.14 0.13 -0.11 18 1 -0.05 -0.01 0.01 0.01 -0.06 0.05 0.33 0.05 -0.01 19 6 -0.02 0.08 -0.01 -0.03 0.07 -0.07 -0.05 -0.10 -0.05 20 1 0.15 0.13 -0.09 0.22 0.07 -0.21 -0.08 -0.34 -0.12 21 1 0.03 0.11 0.17 0.04 0.11 0.17 -0.15 -0.32 -0.06 22 6 0.05 -0.06 0.01 0.05 -0.04 0.07 0.05 0.10 0.05 23 1 -0.13 -0.07 0.16 -0.10 -0.05 0.20 0.03 0.40 0.17 24 1 -0.02 -0.03 -0.21 -0.03 -0.05 -0.12 0.08 0.24 0.01 25 6 -0.04 -0.03 -0.07 -0.03 0.00 -0.09 -0.04 -0.07 -0.02 26 1 0.19 -0.02 -0.12 0.23 0.00 -0.15 0.11 -0.30 -0.03 27 1 -0.07 -0.01 0.13 -0.07 0.09 0.15 -0.07 -0.18 0.18 28 6 0.00 0.03 0.06 0.01 0.01 0.06 0.00 0.05 0.05 29 1 -0.10 0.02 -0.04 -0.11 -0.02 -0.07 -0.05 0.06 0.04 30 1 0.09 0.15 0.02 0.16 0.14 0.01 -0.02 0.14 0.04 31 6 0.01 0.00 0.01 0.01 0.00 0.02 0.00 -0.02 0.01 32 6 0.02 0.01 -0.04 -0.01 0.01 0.00 0.00 0.01 0.00 33 6 0.01 0.01 0.02 -0.01 -0.01 -0.04 0.00 0.00 -0.01 34 6 -0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.00 0.00 35 1 0.03 -0.02 -0.04 0.01 -0.03 0.01 0.01 -0.02 0.00 36 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 -0.01 37 1 0.03 0.00 0.01 -0.03 0.00 -0.04 -0.01 -0.01 0.00 38 6 -0.03 0.00 0.00 0.02 0.00 0.02 0.00 -0.01 0.01 39 1 -0.05 0.00 0.00 -0.01 -0.02 -0.03 -0.02 -0.01 0.00 40 1 0.02 0.03 0.03 0.01 0.02 0.00 0.03 0.00 0.00 46 47 48 A A A Frequencies -- 1032.1804 1040.3548 1048.1794 Red. masses -- 1.7688 1.9049 1.7871 Frc consts -- 1.1103 1.2148 1.1569 %ModelSys -- 0.4748 1.3904 0.2760 %RealSys -- 99.5252 98.6096 99.7240 IR Inten -- 0.0401 0.0271 0.0268 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.06 -0.01 0.05 -0.04 -0.01 0.04 -0.01 2 1 0.02 -0.16 0.07 0.01 0.14 -0.06 0.09 0.08 -0.04 3 1 -0.04 -0.12 0.07 0.00 0.09 -0.07 -0.07 0.05 -0.08 4 6 -0.03 0.08 -0.04 0.05 -0.07 0.02 0.05 -0.07 -0.03 5 1 0.02 0.30 -0.07 0.01 -0.31 0.05 0.11 -0.23 -0.03 6 1 -0.08 0.21 0.07 0.11 -0.17 -0.10 0.10 -0.19 -0.05 7 6 0.05 -0.04 0.03 -0.09 0.02 -0.01 -0.09 0.02 0.04 8 1 0.31 0.02 0.03 -0.33 0.08 0.00 -0.23 0.21 0.06 9 1 0.15 -0.13 -0.08 -0.19 0.07 0.01 -0.18 0.04 -0.02 10 6 -0.07 0.09 0.00 0.06 0.04 0.05 0.02 0.09 0.02 11 1 -0.16 0.19 0.09 0.12 0.04 0.09 0.03 0.17 0.19 12 1 -0.28 0.13 0.00 0.17 0.03 0.05 -0.01 0.07 0.03 13 6 0.05 -0.08 -0.03 -0.01 -0.04 -0.02 0.09 -0.07 0.02 14 1 0.17 -0.17 -0.06 0.01 -0.06 -0.04 0.20 -0.15 -0.02 15 1 0.26 -0.25 -0.03 -0.04 -0.02 -0.03 0.35 -0.16 0.02 16 6 -0.05 0.02 0.03 0.02 0.05 0.01 -0.11 -0.03 0.00 17 1 -0.14 0.03 -0.12 0.09 0.11 -0.06 -0.26 -0.08 -0.05 18 1 -0.04 -0.18 0.04 0.14 0.01 0.00 -0.32 -0.15 0.01 19 6 0.03 -0.03 -0.06 -0.01 -0.06 -0.01 0.05 0.04 -0.02 20 1 0.03 0.00 -0.05 -0.05 -0.05 0.02 0.06 0.16 0.01 21 1 0.01 -0.07 -0.13 -0.04 -0.13 -0.02 0.06 0.10 -0.11 22 6 -0.05 0.00 0.08 -0.07 -0.06 0.09 0.01 0.03 -0.04 23 1 -0.02 -0.03 0.05 -0.12 -0.16 0.11 0.06 0.06 -0.08 24 1 -0.03 -0.05 0.18 -0.06 -0.12 0.18 0.02 0.05 -0.04 25 6 0.03 0.05 -0.05 0.04 0.12 -0.06 -0.01 -0.06 0.03 26 1 0.07 0.11 -0.07 0.07 0.27 -0.09 -0.04 -0.10 0.04 27 1 0.03 0.18 -0.03 0.04 0.41 -0.06 0.00 -0.24 0.00 28 6 0.00 -0.03 0.02 0.01 -0.07 0.02 -0.01 0.03 -0.01 29 1 -0.07 -0.07 -0.07 -0.07 -0.14 -0.12 0.02 0.07 0.06 30 1 0.12 0.01 -0.02 0.21 -0.04 -0.04 -0.11 0.03 0.02 31 6 0.01 0.02 0.01 0.02 0.03 0.00 -0.01 -0.01 0.00 32 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.01 33 6 0.00 -0.01 -0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 34 6 0.00 0.00 -0.02 -0.01 0.00 -0.03 0.00 0.00 0.01 35 1 0.03 0.00 0.00 -0.02 0.01 0.01 0.00 -0.01 0.01 36 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.01 0.00 -0.01 37 1 -0.01 0.02 -0.01 0.05 0.03 -0.05 -0.01 -0.01 0.01 38 6 -0.01 0.00 0.01 0.01 -0.01 0.00 0.01 -0.02 0.00 39 1 -0.02 0.01 -0.02 0.01 -0.01 -0.03 0.03 -0.01 0.00 40 1 0.02 0.02 0.02 0.00 0.01 0.04 0.00 -0.01 -0.02 49 50 51 A A A Frequencies -- 1057.4028 1060.5563 1170.0279 Red. masses -- 1.9748 2.6869 1.3712 Frc consts -- 1.3009 1.7806 1.1060 %ModelSys -- 1.8588 91.8918 98.5451 %RealSys -- 98.1412 8.1082 1.4549 IR Inten -- 0.0260 1.4967 0.8189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.05 0.02 0.02 0.01 0.00 0.00 0.02 2 1 0.12 -0.07 0.03 0.07 0.02 0.00 0.03 -0.04 0.02 3 1 -0.11 -0.08 -0.01 0.01 0.05 -0.04 -0.02 -0.02 0.02 4 6 0.00 0.01 -0.08 0.00 -0.02 -0.02 0.00 0.01 -0.01 5 1 0.15 0.11 -0.12 0.07 -0.04 -0.03 0.02 0.00 -0.01 6 1 -0.02 0.01 0.04 0.00 -0.04 0.03 -0.01 0.03 0.01 7 6 -0.02 -0.02 0.10 -0.01 0.00 0.03 0.00 0.00 0.00 8 1 0.04 0.27 0.13 -0.01 0.07 0.03 0.03 0.00 0.00 9 1 -0.04 -0.09 -0.13 -0.01 -0.01 -0.01 -0.01 0.00 0.00 10 6 0.03 0.03 -0.12 0.00 0.01 -0.02 0.00 0.00 0.00 11 1 0.11 0.15 0.19 0.02 0.03 0.04 0.00 0.00 0.00 12 1 -0.15 -0.31 -0.11 -0.03 -0.05 -0.02 0.00 0.00 0.00 13 6 -0.02 -0.02 0.12 0.00 -0.01 0.02 0.00 0.00 0.00 14 1 -0.10 -0.14 -0.20 -0.01 -0.03 -0.04 0.00 0.00 0.00 15 1 0.14 0.33 0.11 0.02 0.04 0.01 0.01 0.00 0.00 16 6 0.02 0.04 -0.12 0.01 0.01 -0.02 0.00 0.00 0.00 17 1 0.16 0.05 0.05 0.04 0.02 0.00 0.00 0.00 0.00 18 1 0.01 0.32 -0.15 0.03 0.05 -0.02 0.01 0.00 0.00 19 6 -0.01 -0.04 0.10 -0.01 -0.01 0.01 0.00 0.00 0.00 20 1 -0.14 0.03 0.20 -0.02 0.00 0.02 0.00 0.00 0.00 21 1 -0.05 -0.09 0.01 -0.02 -0.04 0.01 0.00 -0.01 0.00 22 6 -0.03 -0.02 -0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 23 1 -0.01 -0.05 -0.08 -0.02 -0.03 0.02 0.00 0.01 0.01 24 1 0.00 -0.03 0.00 -0.01 -0.03 0.02 0.00 0.01 0.00 25 6 0.01 0.02 0.03 0.00 0.03 -0.01 0.00 -0.01 -0.01 26 1 -0.09 0.08 0.05 0.02 0.08 -0.02 0.01 0.01 -0.01 27 1 0.03 0.04 -0.07 0.00 0.08 0.01 0.00 -0.03 0.02 28 6 0.00 -0.02 -0.03 0.02 -0.02 0.00 -0.01 0.00 0.02 29 1 0.05 -0.02 0.00 0.04 -0.06 -0.04 -0.03 0.01 0.02 30 1 -0.03 -0.08 -0.02 0.07 -0.02 -0.01 0.01 0.05 0.01 31 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 -0.03 32 6 0.00 0.00 0.03 0.04 -0.01 -0.19 -0.08 -0.02 0.02 33 6 -0.01 0.00 -0.02 0.01 0.00 0.19 0.08 0.02 0.02 34 6 0.00 0.00 -0.03 0.00 0.02 0.19 0.08 0.02 0.02 35 1 0.05 0.00 0.06 -0.25 0.01 -0.38 -0.43 -0.09 -0.21 36 6 -0.01 0.00 0.01 0.03 0.00 -0.19 -0.08 -0.02 0.02 37 1 0.00 -0.01 -0.03 -0.28 0.04 0.32 0.46 0.08 -0.15 38 6 0.00 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 39 1 0.06 0.01 -0.06 -0.24 -0.11 0.32 0.46 0.10 -0.15 40 1 0.02 0.02 0.03 -0.21 -0.15 -0.37 -0.42 -0.13 -0.21 52 53 54 A A A Frequencies -- 1213.0266 1237.9576 1245.8430 Red. masses -- 2.6184 1.2316 1.7658 Frc consts -- 2.2700 1.1121 1.6148 %ModelSys -- 46.7344 90.2186 52.3620 %RealSys -- 53.2656 9.7814 47.6380 IR Inten -- 0.2138 0.1163 1.0287 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.01 0.01 0.00 0.00 -0.03 0.00 0.00 2 1 0.24 0.16 -0.05 -0.04 -0.06 0.02 -0.27 -0.26 0.08 3 1 0.25 0.22 -0.01 0.09 0.12 -0.04 -0.12 -0.05 -0.04 4 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 5 1 0.08 -0.13 -0.01 0.04 -0.07 -0.01 -0.03 0.08 -0.01 6 1 -0.04 0.12 0.01 -0.02 0.04 0.00 0.04 -0.13 -0.01 7 6 0.01 0.01 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 8 1 0.03 0.02 0.01 0.03 0.01 0.01 -0.01 -0.01 0.00 9 1 0.02 0.01 0.03 -0.01 0.01 0.01 -0.03 0.00 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 0.01 12 1 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.00 0.01 0.00 0.01 0.00 0.00 0.01 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 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 18 1 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.04 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 21 1 0.02 0.05 0.00 0.01 0.02 0.00 0.01 0.03 0.00 22 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 23 1 0.02 0.02 -0.03 0.01 0.00 -0.01 0.00 0.02 0.00 24 1 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.02 0.00 25 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 26 1 -0.04 -0.12 0.03 -0.03 -0.07 0.03 0.01 -0.05 -0.02 27 1 0.01 0.12 -0.04 0.00 0.03 -0.01 0.00 0.13 -0.04 28 6 -0.06 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.02 0.00 29 1 -0.32 0.10 -0.02 -0.16 0.10 0.03 0.00 -0.07 -0.04 30 1 -0.35 0.09 0.04 0.07 -0.07 -0.02 -0.44 0.23 0.07 31 6 0.23 0.03 0.01 0.04 0.01 0.01 0.16 0.00 -0.03 32 6 0.08 0.02 -0.05 0.06 0.02 0.02 -0.02 0.00 0.06 33 6 0.07 0.02 0.07 0.06 0.01 -0.02 -0.03 0.00 -0.02 34 6 -0.08 -0.02 -0.07 -0.06 -0.01 0.02 -0.03 -0.01 -0.02 35 1 -0.15 -0.03 -0.22 0.38 0.07 0.23 -0.27 -0.03 -0.11 36 6 -0.08 -0.01 0.06 -0.06 -0.01 -0.02 -0.01 0.00 0.06 37 1 -0.24 -0.03 0.23 0.43 0.06 -0.19 -0.31 -0.06 0.12 38 6 -0.20 -0.06 -0.01 -0.03 -0.01 -0.01 0.16 0.06 -0.02 39 1 0.19 0.03 -0.22 -0.44 -0.10 0.19 -0.32 -0.07 0.13 40 1 0.11 0.05 0.21 -0.38 -0.12 -0.24 -0.31 -0.11 -0.16 55 56 57 A A A Frequencies -- 1257.1904 1270.2840 1286.0291 Red. masses -- 1.2535 1.0959 1.0360 Frc consts -- 1.1673 1.0419 1.0095 %ModelSys -- 10.2828 12.8666 1.1204 %RealSys -- 89.7172 87.1334 98.8796 IR Inten -- 0.3664 0.0132 0.0305 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 2 1 -0.07 -0.18 0.05 0.31 0.47 -0.13 0.04 0.12 -0.03 3 1 0.20 0.25 -0.04 -0.32 -0.42 0.09 -0.08 -0.10 0.01 4 6 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 0.00 0.02 5 1 0.07 -0.10 -0.02 -0.09 0.08 0.04 -0.03 -0.11 0.03 6 1 -0.02 0.05 -0.02 -0.01 0.04 0.06 -0.03 0.07 0.06 7 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.07 0.00 0.01 -0.13 0.03 -0.01 0.21 -0.09 -0.02 9 1 -0.04 0.03 0.02 0.14 -0.06 -0.02 -0.18 0.09 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 12 1 0.02 -0.01 0.00 -0.02 0.01 0.01 0.00 0.03 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 14 1 -0.03 0.01 0.00 0.07 -0.03 0.01 -0.24 0.12 -0.04 15 1 0.03 -0.02 0.00 -0.08 0.04 0.00 0.24 -0.19 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 17 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.19 -0.12 0.08 18 1 0.04 0.01 0.00 -0.03 -0.02 0.01 0.34 0.12 -0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.02 0.06 0.01 -0.01 -0.03 -0.01 0.09 0.35 0.07 21 1 -0.01 -0.04 0.01 0.02 0.04 0.00 -0.13 -0.33 0.07 22 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.01 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 24 1 -0.01 -0.02 0.03 -0.01 -0.02 0.00 0.01 0.02 0.02 25 6 0.00 0.01 -0.04 0.00 0.00 -0.02 0.00 0.01 0.00 26 1 0.09 0.08 -0.07 0.04 -0.04 -0.02 0.01 0.31 -0.03 27 1 0.00 0.03 -0.08 0.00 0.09 -0.05 0.00 -0.31 0.03 28 6 0.00 0.01 0.02 0.00 0.00 0.01 -0.01 -0.01 -0.01 29 1 0.54 -0.33 -0.03 0.22 -0.13 -0.01 -0.07 0.01 -0.04 30 1 -0.39 0.36 0.07 -0.22 0.17 0.04 -0.08 -0.03 0.00 31 6 -0.05 -0.02 -0.07 0.01 -0.01 -0.01 0.02 0.00 0.00 32 6 0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.04 0.03 0.00 0.00 0.01 0.00 0.00 34 6 -0.02 0.00 0.04 -0.01 0.00 -0.02 -0.01 0.00 -0.01 35 1 0.18 0.05 0.14 0.19 0.03 0.13 0.03 0.00 0.02 36 6 0.02 0.01 0.02 -0.01 0.00 -0.03 -0.01 0.00 0.00 37 1 0.12 0.00 -0.01 -0.04 0.00 0.03 -0.05 -0.01 0.02 38 6 -0.06 -0.01 -0.05 0.00 -0.02 0.06 0.01 0.00 0.01 39 1 0.10 0.04 -0.02 0.03 -0.01 -0.04 -0.03 -0.01 0.00 40 1 0.03 -0.01 0.02 -0.19 -0.06 -0.15 -0.06 -0.02 -0.04 58 59 60 A A A Frequencies -- 1291.9783 1300.7830 1303.2795 Red. masses -- 1.0306 1.0354 1.0377 Frc consts -- 1.0135 1.0322 1.0384 %ModelSys -- 0.1055 0.5871 0.4858 %RealSys -- 99.8945 99.4129 99.5142 IR Inten -- 0.0047 0.0178 0.0270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.02 2 1 0.01 0.10 -0.03 0.09 -0.01 0.00 -0.09 0.01 0.00 3 1 -0.06 -0.07 -0.01 0.09 0.06 0.04 -0.10 -0.07 -0.05 4 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 -0.19 0.04 -0.12 0.40 -0.01 0.14 -0.42 0.00 6 1 -0.04 0.09 0.08 0.13 -0.40 0.00 -0.14 0.45 -0.01 7 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 8 1 0.36 -0.13 -0.01 -0.10 -0.05 -0.01 0.05 0.09 0.02 9 1 -0.35 0.16 0.06 -0.08 0.00 -0.08 0.14 -0.02 0.09 10 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.01 11 1 0.06 -0.03 0.00 0.08 -0.05 0.00 -0.02 0.01 -0.02 12 1 -0.09 0.03 0.00 -0.10 0.06 0.01 0.01 -0.06 -0.01 13 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 14 1 -0.35 0.20 0.02 -0.12 0.11 0.07 0.14 -0.05 0.06 15 1 0.33 -0.12 0.01 0.04 0.05 0.00 -0.15 0.16 0.01 16 6 -0.01 0.01 -0.02 0.00 0.00 0.01 0.00 -0.01 0.01 17 1 0.24 0.15 -0.14 0.39 0.18 -0.04 0.33 0.14 0.01 18 1 -0.26 0.00 -0.01 -0.30 -0.19 0.03 -0.27 -0.21 0.04 19 6 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 20 1 -0.04 -0.20 -0.04 0.14 0.08 -0.05 0.12 0.05 -0.06 21 1 0.05 0.14 -0.06 -0.11 -0.22 -0.12 -0.08 -0.17 -0.10 22 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 23 1 0.00 0.01 0.00 -0.04 0.01 0.04 -0.02 0.02 0.03 24 1 0.00 -0.01 0.00 0.02 0.02 0.05 0.01 0.00 0.04 25 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 26 1 0.00 -0.20 0.02 0.01 0.22 -0.03 0.01 0.21 -0.03 27 1 0.00 0.21 -0.03 0.00 -0.23 0.03 0.00 -0.23 0.04 28 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 29 1 0.05 -0.01 0.02 -0.03 -0.01 -0.03 -0.05 0.00 -0.03 30 1 0.03 0.02 0.00 -0.06 -0.01 0.00 -0.03 -0.03 0.00 31 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 32 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 33 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 34 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.05 0.01 0.02 -0.03 0.00 -0.01 36 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 37 1 -0.02 0.00 0.00 0.01 0.00 0.00 -0.04 -0.01 0.01 38 6 0.01 0.00 0.01 -0.02 0.00 0.00 0.02 0.00 -0.01 39 1 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.04 -0.01 0.02 40 1 0.01 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 1330.9676 1334.5609 1342.4027 Red. masses -- 1.0546 1.0752 1.0695 Frc consts -- 1.1007 1.1283 1.1355 %ModelSys -- 0.1570 0.1237 0.3127 %RealSys -- 99.8430 99.8763 99.6873 IR Inten -- 0.0002 0.0026 0.0039 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 1 -0.03 -0.03 0.01 0.02 0.02 -0.01 -0.01 0.00 0.00 3 1 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.01 4 6 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 5 1 0.10 0.02 -0.03 -0.07 0.01 0.02 0.03 -0.01 -0.01 6 1 -0.02 0.10 -0.10 0.03 -0.10 0.05 -0.02 0.07 -0.02 7 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 1 -0.35 0.13 0.01 0.21 -0.11 -0.02 -0.13 0.08 0.02 9 1 0.40 -0.16 -0.03 -0.25 0.10 0.00 0.12 -0.05 0.01 10 6 -0.02 -0.02 0.04 0.01 0.02 -0.02 0.00 -0.02 0.01 11 1 -0.15 0.00 -0.05 -0.04 0.07 0.02 0.13 -0.09 0.00 12 1 0.17 -0.08 0.05 0.05 -0.06 -0.02 -0.16 0.12 0.01 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 14 1 -0.32 0.18 0.02 0.20 -0.12 0.00 -0.11 0.06 -0.03 15 1 0.35 -0.17 0.00 -0.16 0.10 0.01 0.09 -0.09 -0.01 16 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 0.00 17 1 0.12 0.07 -0.06 -0.01 0.01 -0.01 -0.12 0.01 -0.18 18 1 -0.01 0.05 -0.02 0.01 0.01 0.01 -0.03 0.21 -0.01 19 6 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 -0.01 -0.03 0.01 20 1 0.00 0.08 0.01 -0.07 -0.02 -0.01 -0.14 -0.34 -0.03 21 1 -0.01 -0.01 0.05 0.09 0.24 0.11 0.18 0.43 0.00 22 6 -0.02 -0.02 0.00 0.00 -0.05 0.01 0.04 -0.01 0.01 23 1 0.17 0.36 -0.03 0.19 0.60 0.06 -0.14 -0.06 0.16 24 1 -0.10 -0.26 -0.03 -0.09 -0.40 0.03 0.13 0.11 0.11 25 6 0.02 0.00 0.01 0.02 0.01 0.01 -0.01 0.02 -0.01 26 1 0.06 -0.02 0.01 0.10 0.21 -0.02 -0.04 0.37 -0.05 27 1 0.03 0.05 -0.09 0.04 -0.16 -0.08 -0.02 -0.36 0.14 28 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 29 1 -0.01 0.02 0.02 -0.04 0.02 -0.01 -0.05 -0.03 -0.07 30 1 0.02 0.01 -0.01 -0.02 -0.02 -0.01 -0.06 -0.05 0.01 31 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 34 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 35 1 -0.02 0.00 -0.01 0.02 0.00 0.01 0.02 0.00 0.02 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 37 1 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 39 1 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.01 -0.01 40 1 0.02 0.01 0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 64 65 66 A A A Frequencies -- 1356.3426 1382.6152 1387.9209 Red. masses -- 1.0774 1.2489 3.3365 Frc consts -- 1.1678 1.4066 3.7868 %ModelSys -- 0.8494 83.1772 44.2978 %RealSys -- 99.1506 16.8228 55.7022 IR Inten -- 0.0021 0.0037 0.0816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 2 1 0.03 0.00 -0.01 -0.12 -0.09 0.02 -0.27 -0.17 0.06 3 1 0.02 -0.01 0.04 0.12 0.14 -0.02 0.25 0.32 -0.09 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 -0.01 0.04 0.02 0.05 -0.02 -0.01 0.15 0.00 -0.03 6 1 0.04 -0.12 -0.03 0.00 0.04 -0.05 0.00 0.06 -0.16 7 6 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.15 -0.14 -0.05 -0.01 0.02 0.00 0.00 0.03 0.01 9 1 0.03 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.03 10 6 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.41 0.22 0.01 0.02 -0.01 0.00 0.02 -0.01 0.00 12 1 0.65 -0.33 -0.01 -0.05 0.02 0.00 -0.04 0.03 0.00 13 6 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 -0.07 -0.03 -0.01 0.01 0.00 -0.01 0.01 -0.01 15 1 0.13 -0.04 0.04 -0.01 0.01 0.00 -0.02 0.00 0.00 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.06 0.03 -0.02 0.00 0.00 0.01 -0.02 0.00 -0.02 18 1 -0.04 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 19 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.16 -0.03 0.00 0.02 0.00 0.00 -0.03 -0.01 21 1 0.04 0.10 -0.07 -0.01 -0.02 0.01 0.00 0.01 -0.02 22 6 0.02 0.02 0.01 0.00 0.00 0.00 0.01 0.01 0.00 23 1 -0.05 -0.20 0.00 0.04 0.02 -0.03 -0.07 -0.06 0.04 24 1 0.03 0.11 -0.01 -0.02 -0.01 -0.03 0.03 0.01 0.05 25 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 26 1 -0.04 0.09 -0.02 -0.05 -0.04 0.02 0.12 0.01 -0.02 27 1 -0.02 -0.13 0.09 -0.01 0.06 0.05 0.01 -0.09 -0.11 28 6 0.00 0.00 0.00 0.02 -0.01 0.02 -0.02 0.02 -0.01 29 1 -0.01 -0.02 -0.03 -0.20 0.11 0.01 0.28 -0.18 -0.05 30 1 -0.02 -0.02 0.01 0.17 -0.04 -0.01 -0.24 0.02 0.04 31 6 0.00 0.00 -0.01 -0.01 0.00 -0.09 0.00 0.00 0.17 32 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 -0.16 -0.03 -0.09 33 6 0.01 0.00 0.00 0.01 0.00 -0.01 0.18 0.02 -0.09 34 6 0.00 0.00 0.00 -0.03 -0.01 0.03 0.17 0.04 -0.08 35 1 0.04 0.00 0.03 0.34 0.07 0.24 0.19 -0.02 0.15 36 6 0.00 0.00 0.00 0.05 0.02 0.03 -0.14 -0.05 -0.08 37 1 -0.04 -0.01 0.02 -0.41 -0.06 0.18 -0.33 0.01 0.14 38 6 0.00 0.00 0.01 0.00 0.01 0.06 -0.01 0.03 0.19 39 1 0.03 0.01 -0.01 0.43 0.11 -0.20 -0.15 -0.09 0.09 40 1 -0.04 -0.01 -0.03 -0.35 -0.12 -0.25 0.05 0.07 0.06 67 68 69 A A A Frequencies -- 1407.5331 1415.1758 1416.3449 Red. masses -- 1.1239 1.1277 1.1137 Frc consts -- 1.3119 1.3306 1.3164 %ModelSys -- 1.3278 0.2249 1.1958 %RealSys -- 98.6722 99.7751 98.8042 IR Inten -- 0.0316 0.0067 0.0614 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 0.06 -0.05 2 1 -0.01 0.02 0.00 0.01 -0.01 0.00 0.29 -0.48 -0.11 3 1 0.00 0.00 -0.02 0.00 -0.01 0.01 0.15 -0.16 0.52 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.03 5 1 -0.01 0.01 0.00 0.04 0.00 0.00 -0.29 -0.31 0.04 6 1 0.00 0.01 0.01 0.02 -0.03 -0.05 0.01 -0.09 0.36 7 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 8 1 -0.03 0.01 0.00 0.08 -0.02 0.00 -0.05 0.03 0.01 9 1 -0.03 0.01 0.00 0.08 -0.04 0.01 0.09 -0.05 -0.02 10 6 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 11 1 -0.05 0.02 -0.01 0.19 -0.10 0.02 0.02 -0.02 -0.01 12 1 -0.03 -0.01 0.00 0.08 0.01 0.00 -0.01 -0.01 0.00 13 6 0.01 0.00 0.00 -0.03 0.01 -0.02 0.00 0.00 0.00 14 1 -0.05 0.00 -0.06 0.17 0.01 0.22 -0.01 0.01 0.00 15 1 -0.07 -0.03 0.01 0.32 0.09 -0.04 0.01 0.00 0.00 16 6 0.01 0.00 0.00 -0.05 0.01 -0.03 0.00 0.00 0.00 17 1 -0.07 -0.01 -0.08 0.21 0.01 0.36 0.00 0.00 -0.01 18 1 -0.07 0.07 0.01 0.28 -0.29 -0.05 0.00 0.01 0.00 19 6 0.00 0.01 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.10 -0.02 -0.03 0.12 0.06 0.00 0.00 0.00 21 1 -0.04 -0.07 -0.03 0.11 0.19 0.07 0.00 0.00 0.00 22 6 0.01 0.02 0.01 0.01 -0.02 -0.04 0.00 0.00 0.00 23 1 0.03 -0.14 -0.05 -0.22 0.10 0.17 0.00 -0.01 0.00 24 1 -0.08 -0.11 -0.09 0.20 0.16 0.26 0.00 0.00 0.00 25 6 -0.02 0.05 0.03 -0.01 0.00 0.02 0.00 0.00 0.00 26 1 0.45 -0.25 -0.02 0.15 -0.10 0.00 0.02 -0.01 0.00 27 1 0.03 -0.24 -0.40 0.00 0.02 -0.16 0.00 -0.01 -0.02 28 6 -0.02 0.05 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 29 1 -0.02 -0.25 -0.36 -0.01 -0.06 -0.10 -0.01 -0.01 -0.01 30 1 -0.03 -0.42 0.13 0.02 -0.14 0.04 0.00 -0.01 0.01 31 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 -0.01 33 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 34 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 35 1 -0.04 0.00 -0.03 -0.01 0.00 -0.01 0.06 0.01 0.05 36 6 0.02 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 37 1 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.05 0.00 0.03 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.04 0.01 -0.03 0.02 0.01 -0.02 -0.01 -0.01 0.02 40 1 -0.06 -0.02 -0.04 -0.02 -0.01 -0.02 0.02 0.01 0.02 70 71 72 A A A Frequencies -- 1424.6351 1432.0267 1438.8703 Red. masses -- 1.1273 1.1051 1.1405 Frc consts -- 1.3480 1.3353 1.3912 %ModelSys -- 0.0801 0.0199 0.0388 %RealSys -- 99.9199 99.9801 99.9612 IR Inten -- 0.0033 0.0021 0.0031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 2 1 0.02 -0.01 -0.01 -0.08 0.05 0.04 0.04 -0.01 -0.02 3 1 0.00 -0.01 0.02 0.00 0.08 -0.13 0.01 -0.01 0.04 4 6 0.00 0.00 0.01 0.03 -0.02 -0.03 0.00 0.00 0.01 5 1 0.04 -0.01 0.00 -0.37 0.15 0.02 0.07 0.05 0.00 6 1 0.01 -0.02 -0.04 -0.03 0.05 0.29 0.03 -0.07 -0.10 7 6 -0.01 0.00 0.00 0.00 -0.05 -0.06 -0.04 -0.01 -0.01 8 1 0.06 -0.02 -0.01 0.07 0.58 -0.05 0.21 0.10 -0.03 9 1 0.06 -0.02 0.01 0.01 0.13 0.56 0.12 -0.03 0.17 10 6 -0.02 -0.02 -0.02 0.01 -0.01 0.00 -0.02 0.03 0.01 11 1 -0.04 0.06 0.14 -0.08 0.05 0.03 0.32 -0.22 -0.16 12 1 0.16 0.09 -0.03 0.10 0.00 0.00 0.07 -0.22 0.03 13 6 0.02 0.00 0.02 0.00 -0.01 0.00 -0.01 0.04 0.01 14 1 -0.10 -0.01 -0.16 -0.03 0.02 0.03 0.12 -0.14 -0.23 15 1 -0.22 -0.08 0.04 0.02 0.03 0.00 -0.03 -0.27 0.04 16 6 0.04 -0.01 0.03 -0.01 0.00 0.00 0.01 -0.02 0.02 17 1 -0.04 0.04 -0.29 0.01 0.00 0.02 -0.02 0.02 -0.17 18 1 -0.30 0.15 0.05 0.01 -0.02 0.00 -0.01 0.22 0.01 19 6 0.02 -0.02 -0.06 0.00 0.00 -0.01 -0.02 0.01 0.05 20 1 -0.22 0.34 0.15 -0.03 0.01 0.02 0.39 0.03 -0.13 21 1 0.09 -0.10 0.36 0.02 0.01 0.03 -0.10 0.04 -0.34 22 6 0.00 -0.02 -0.04 0.00 0.00 0.00 -0.01 -0.02 -0.03 23 1 -0.22 0.13 0.17 -0.01 0.00 0.01 -0.08 0.09 0.05 24 1 0.21 0.20 0.29 0.02 0.02 0.02 0.06 0.01 0.09 25 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 26 1 0.07 -0.06 0.01 -0.01 0.00 0.00 0.12 0.01 0.00 27 1 0.00 0.09 -0.10 0.00 0.00 0.01 0.00 0.08 -0.15 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 29 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.05 0.09 30 1 0.04 -0.02 -0.01 0.00 0.00 0.00 0.06 0.06 -0.04 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 35 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 40 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 73 74 75 A A A Frequencies -- 1442.4463 1451.6564 1454.7958 Red. masses -- 1.1228 1.1571 1.1635 Frc consts -- 1.3764 1.4367 1.4508 %ModelSys -- 0.0605 0.3280 0.1728 %RealSys -- 99.9395 99.6720 99.8272 IR Inten -- 0.0033 0.0174 0.0172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.02 0.02 -0.02 0.01 -0.01 2 1 -0.02 0.01 0.01 -0.22 0.09 0.09 0.12 -0.05 -0.05 3 1 -0.01 0.01 -0.02 -0.07 0.05 -0.24 0.05 -0.02 0.13 4 6 0.00 0.00 -0.01 0.03 0.00 -0.05 -0.02 0.00 0.02 5 1 -0.04 -0.03 0.00 -0.35 -0.09 0.01 0.17 0.05 -0.01 6 1 -0.01 0.03 0.05 -0.03 0.08 0.39 0.00 -0.01 -0.18 7 6 0.02 0.01 0.01 0.05 0.03 0.03 0.00 -0.01 -0.01 8 1 -0.07 -0.04 0.01 -0.28 -0.17 0.04 0.08 0.09 -0.01 9 1 -0.03 0.01 -0.07 -0.10 0.00 -0.29 0.03 0.01 0.12 10 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.06 -0.03 11 1 -0.22 0.21 0.30 -0.11 0.02 -0.07 -0.01 0.12 0.37 12 1 0.07 0.32 -0.06 -0.02 -0.06 0.01 0.13 0.35 -0.07 13 6 0.00 -0.04 -0.02 0.01 0.04 0.03 0.03 0.03 0.03 14 1 -0.05 0.11 0.28 -0.03 -0.08 -0.30 -0.18 0.01 -0.29 15 1 -0.01 0.32 -0.06 -0.09 -0.29 0.06 -0.19 -0.21 0.07 16 6 -0.01 -0.02 0.02 -0.01 0.02 -0.02 0.00 0.04 -0.04 17 1 -0.05 0.03 -0.17 0.03 -0.02 0.15 -0.06 -0.08 0.31 18 1 0.12 0.25 0.01 0.02 -0.13 -0.02 0.01 -0.30 -0.03 19 6 -0.02 -0.01 0.04 -0.01 0.01 0.02 0.00 0.04 0.03 20 1 0.38 0.06 -0.11 0.09 -0.03 -0.03 0.00 -0.23 -0.06 21 1 -0.05 0.11 -0.32 -0.02 0.04 -0.10 -0.07 -0.03 -0.11 22 6 -0.01 -0.02 -0.02 0.00 -0.01 -0.03 0.01 0.00 -0.02 23 1 -0.08 0.06 0.05 -0.13 0.05 0.09 -0.09 0.02 0.06 24 1 0.08 0.08 0.09 0.09 0.01 0.16 0.00 -0.20 0.08 25 6 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 0.01 0.00 26 1 0.12 0.02 0.00 0.08 0.00 0.00 0.00 -0.03 0.00 27 1 0.00 0.07 -0.14 0.00 0.01 -0.09 0.00 -0.05 0.00 28 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 29 1 0.01 0.04 0.07 0.02 0.04 0.08 0.02 0.02 0.06 30 1 0.06 0.04 -0.03 0.06 0.06 -0.04 0.03 0.05 -0.03 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.01 36 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 37 1 -0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 39 1 0.01 0.00 -0.01 0.04 0.01 -0.01 -0.02 -0.01 0.00 40 1 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.01 -0.02 76 77 78 A A A Frequencies -- 1462.8365 1471.5100 1477.3771 Red. masses -- 1.1857 1.3652 1.3328 Frc consts -- 1.4949 1.7417 1.7139 %ModelSys -- 1.1381 11.9619 7.7512 %RealSys -- 98.8619 88.0381 92.2488 IR Inten -- 0.1186 0.7107 0.4663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.05 0.00 0.02 -0.01 0.02 0.00 2 1 0.04 -0.01 -0.02 -0.18 0.07 0.10 0.12 -0.01 -0.03 3 1 0.02 0.00 0.04 -0.17 -0.09 -0.19 -0.02 -0.05 0.09 4 6 0.00 0.00 0.01 0.01 0.03 -0.02 -0.02 -0.02 0.02 5 1 0.04 0.02 0.00 -0.12 -0.07 0.01 0.12 0.10 -0.01 6 1 0.00 0.01 -0.05 0.05 -0.13 0.14 -0.04 0.06 -0.14 7 6 0.00 0.00 0.00 -0.05 0.02 0.01 0.04 -0.02 -0.01 8 1 0.00 0.03 0.00 0.18 -0.10 0.00 -0.10 0.09 0.00 9 1 -0.03 0.02 0.03 0.24 -0.13 -0.04 -0.16 0.09 0.06 10 6 0.01 0.01 0.01 -0.05 -0.02 -0.03 0.03 -0.01 0.00 11 1 -0.05 -0.01 -0.11 0.38 -0.08 0.34 -0.19 0.08 -0.04 12 1 -0.07 -0.09 0.02 0.25 0.24 -0.06 -0.10 0.01 0.00 13 6 0.00 -0.02 -0.01 -0.02 0.02 0.00 0.02 0.02 0.02 14 1 -0.01 0.03 0.09 0.08 -0.02 0.03 -0.04 -0.03 -0.19 15 1 0.06 0.09 -0.02 0.08 -0.01 -0.01 -0.12 -0.16 0.04 16 6 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.04 0.01 -0.01 17 1 -0.03 -0.02 0.03 0.02 0.00 -0.05 0.14 0.07 0.08 18 1 -0.03 -0.06 0.00 -0.04 0.03 0.01 0.10 -0.07 -0.01 19 6 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.06 -0.01 20 1 -0.19 -0.12 0.04 -0.10 -0.05 0.02 0.08 0.15 0.01 21 1 0.03 -0.04 0.11 0.00 -0.06 0.07 0.11 0.20 0.00 22 6 0.02 0.03 0.01 0.00 0.01 0.03 -0.02 -0.02 0.03 23 1 -0.01 -0.14 -0.01 0.15 -0.07 -0.11 0.23 0.04 -0.13 24 1 -0.01 0.02 -0.05 -0.12 -0.02 -0.21 0.01 0.48 -0.22 25 6 -0.05 0.03 0.04 -0.01 0.01 0.01 -0.03 -0.03 0.02 26 1 0.38 0.07 -0.03 0.11 0.02 -0.01 0.19 0.21 -0.03 27 1 -0.01 -0.18 -0.34 -0.01 -0.04 -0.08 -0.01 0.14 -0.18 28 6 -0.04 -0.07 -0.03 0.01 -0.02 0.01 0.02 0.00 0.01 29 1 0.14 0.18 0.45 -0.10 0.05 0.03 -0.14 0.05 -0.05 30 1 0.29 0.36 -0.22 0.03 0.04 0.00 -0.02 -0.05 0.04 31 6 0.01 0.00 0.00 0.01 0.00 -0.06 0.00 0.00 -0.06 32 6 0.02 0.00 0.01 -0.05 -0.01 0.00 -0.04 -0.01 0.01 33 6 0.00 0.00 -0.01 0.04 0.01 0.03 0.03 0.01 0.02 34 6 -0.01 0.00 -0.01 0.03 0.01 0.03 0.04 0.01 0.02 35 1 -0.05 0.00 -0.04 0.14 0.03 0.14 0.09 0.02 0.11 36 6 0.00 0.00 0.01 -0.06 -0.01 0.00 -0.04 -0.01 0.01 37 1 -0.06 0.00 0.02 -0.07 -0.01 0.09 -0.05 -0.01 0.07 38 6 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 0.00 -0.06 39 1 -0.01 0.00 -0.01 -0.02 0.00 0.06 -0.09 -0.02 0.09 40 1 -0.04 -0.02 -0.02 0.14 0.05 0.15 0.09 0.03 0.10 79 80 81 A A A Frequencies -- 1479.0282 1508.2624 1526.9105 Red. masses -- 1.6205 1.3743 1.4835 Frc consts -- 2.0886 1.8420 2.0378 %ModelSys -- 23.2929 5.1098 2.5461 %RealSys -- 76.7071 94.8902 97.4539 IR Inten -- 1.2136 0.3318 0.0627 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 -0.04 -0.01 0.01 -0.08 -0.04 0.01 2 1 -0.04 -0.03 -0.02 0.20 0.05 -0.07 0.27 0.11 -0.11 3 1 0.13 0.12 -0.01 0.09 0.09 0.08 0.19 0.22 0.08 4 6 0.02 0.01 -0.02 0.01 -0.05 0.00 0.04 -0.07 -0.01 5 1 -0.09 -0.07 0.00 -0.03 0.16 0.00 -0.13 0.21 0.00 6 1 0.01 0.02 0.10 -0.08 0.22 -0.02 -0.09 0.32 0.05 7 6 -0.01 0.01 0.01 0.06 0.00 0.00 0.04 0.02 0.01 8 1 0.02 -0.05 0.01 -0.17 0.01 0.02 -0.10 -0.07 0.02 9 1 0.07 -0.05 -0.06 -0.18 0.09 -0.04 -0.09 0.05 -0.09 10 6 -0.02 -0.03 -0.02 -0.01 -0.02 -0.01 -0.05 0.01 -0.01 11 1 0.21 -0.03 0.25 0.08 0.00 0.14 0.18 -0.07 0.07 12 1 0.13 0.20 -0.05 0.08 0.12 -0.03 0.17 -0.01 -0.02 13 6 -0.01 0.04 0.01 -0.05 0.06 0.01 -0.05 0.00 -0.01 14 1 0.08 -0.06 -0.12 0.25 -0.13 -0.07 0.10 -0.04 0.11 15 1 0.00 -0.15 0.03 0.12 -0.17 0.02 0.19 0.04 -0.03 16 6 -0.03 -0.01 0.00 -0.05 -0.05 0.02 0.07 0.01 0.00 17 1 0.15 0.08 -0.02 0.26 0.12 -0.15 -0.19 -0.12 0.00 18 1 0.06 0.02 0.00 0.15 0.22 0.00 -0.20 -0.06 0.01 19 6 0.00 -0.04 -0.02 0.01 -0.03 -0.02 0.01 0.06 0.01 20 1 0.00 0.11 0.02 0.03 0.18 0.03 -0.11 -0.23 -0.02 21 1 0.08 0.11 0.05 0.05 0.03 0.05 -0.10 -0.18 0.00 22 6 -0.02 0.00 0.05 0.01 0.04 0.00 -0.01 -0.02 -0.01 23 1 0.30 -0.02 -0.19 -0.05 -0.12 0.01 0.00 0.07 0.01 24 1 -0.11 0.29 -0.33 -0.06 -0.25 0.02 0.03 0.07 0.01 25 6 0.00 -0.02 0.00 0.02 0.06 -0.02 -0.02 -0.05 0.02 26 1 0.04 0.20 -0.03 -0.13 -0.30 0.04 0.12 0.23 -0.03 27 1 0.01 0.04 -0.04 0.01 -0.21 0.13 -0.01 0.20 -0.12 28 6 -0.02 0.01 -0.02 -0.03 -0.01 0.01 0.06 0.00 0.00 29 1 0.15 -0.04 0.03 0.10 -0.05 0.07 -0.17 0.08 -0.07 30 1 -0.03 0.01 -0.03 0.17 0.03 -0.05 -0.16 -0.01 0.07 31 6 -0.01 -0.01 0.10 0.00 0.00 -0.03 -0.02 0.00 -0.01 32 6 0.07 0.01 -0.01 -0.01 0.00 0.02 -0.02 0.00 0.01 33 6 -0.05 -0.01 -0.04 0.02 0.01 0.00 -0.02 0.00 0.00 34 6 -0.05 -0.01 -0.04 0.03 0.01 0.00 0.04 0.01 -0.01 35 1 -0.17 -0.04 -0.19 -0.04 0.00 0.01 -0.03 0.00 0.01 36 6 0.07 0.02 -0.01 0.00 0.00 0.03 0.02 0.01 0.01 37 1 0.10 0.01 -0.13 -0.12 -0.01 0.07 0.01 0.00 -0.02 38 6 -0.01 0.01 0.10 0.00 0.00 -0.04 0.01 0.02 -0.01 39 1 0.10 0.02 -0.13 -0.13 -0.03 0.07 -0.11 -0.03 0.06 40 1 -0.17 -0.06 -0.19 -0.04 -0.01 0.01 -0.03 -0.01 -0.03 82 83 84 A A A Frequencies -- 1538.1514 1566.6692 1594.0283 Red. masses -- 1.6688 1.8264 1.8723 Frc consts -- 2.3262 2.6412 2.8029 %ModelSys -- 29.6515 5.0905 13.8237 %RealSys -- 70.3485 94.9095 86.1763 IR Inten -- 1.6538 0.2685 1.4002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.02 0.07 0.10 -0.03 0.02 -0.05 0.02 2 1 0.16 0.16 -0.03 -0.24 -0.25 0.09 0.02 0.13 0.01 3 1 0.07 0.11 -0.04 -0.21 -0.26 0.04 0.03 0.00 -0.07 4 6 0.02 0.01 -0.01 -0.04 -0.03 0.02 -0.04 0.13 0.00 5 1 -0.07 -0.02 0.00 0.10 0.09 -0.01 0.11 -0.33 0.00 6 1 0.03 0.00 0.06 -0.07 0.01 -0.09 0.10 -0.32 0.00 7 6 -0.04 0.02 0.01 0.09 -0.04 -0.01 0.01 -0.04 -0.01 8 1 0.12 -0.07 0.00 -0.22 0.10 0.01 -0.06 0.11 -0.01 9 1 0.15 -0.07 -0.03 -0.27 0.13 0.03 -0.03 -0.02 0.06 10 6 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.06 -0.04 0.00 11 1 0.04 -0.03 -0.05 0.03 0.00 0.07 -0.17 0.09 0.01 12 1 0.00 -0.06 0.01 0.07 0.05 -0.02 -0.14 0.09 0.00 13 6 0.04 -0.03 0.00 -0.09 0.03 0.00 -0.05 0.05 0.00 14 1 -0.16 0.08 0.02 0.21 -0.11 0.05 0.20 -0.09 -0.03 15 1 -0.10 0.09 -0.01 0.24 -0.07 -0.01 0.13 -0.11 0.01 16 6 0.03 0.04 -0.01 0.06 -0.01 0.00 -0.05 -0.06 0.01 17 1 -0.14 -0.06 0.08 -0.10 -0.08 -0.03 0.18 0.05 -0.08 18 1 -0.09 -0.12 0.00 -0.15 -0.01 0.02 0.14 0.16 -0.01 19 6 -0.02 -0.01 0.01 0.01 0.05 0.01 0.05 0.07 0.00 20 1 0.07 0.02 -0.02 -0.07 -0.15 -0.02 -0.18 -0.22 0.01 21 1 -0.01 0.05 -0.04 -0.08 -0.14 0.00 -0.04 -0.19 0.03 22 6 -0.02 -0.04 0.01 -0.02 -0.04 0.00 0.01 0.03 -0.02 23 1 0.10 0.13 -0.03 0.04 0.11 -0.01 -0.09 -0.05 0.03 24 1 0.01 0.18 -0.05 0.03 0.11 0.00 0.01 -0.12 0.09 25 6 0.04 -0.02 -0.02 0.03 -0.05 0.00 -0.01 -0.08 0.02 26 1 -0.12 0.04 0.00 -0.05 0.19 -0.02 0.08 0.26 -0.04 27 1 0.04 0.00 0.09 0.04 0.09 0.02 -0.01 0.22 -0.08 28 6 -0.11 0.07 0.02 -0.09 0.06 0.01 0.04 0.02 0.00 29 1 0.30 -0.17 0.01 0.24 -0.13 0.00 -0.07 0.05 -0.06 30 1 0.42 -0.16 -0.08 0.25 -0.13 -0.06 -0.04 -0.04 0.04 31 6 -0.02 -0.03 -0.05 0.02 -0.01 0.02 -0.07 0.00 -0.02 32 6 0.03 0.01 0.06 0.03 0.01 -0.02 0.02 0.00 0.04 33 6 0.08 0.01 -0.03 0.05 0.01 -0.01 0.03 0.00 -0.02 34 6 0.04 0.01 -0.03 -0.07 -0.01 0.03 0.05 0.01 -0.04 35 1 -0.17 -0.03 -0.07 0.04 0.00 -0.02 -0.14 -0.02 -0.06 36 6 0.00 0.01 0.06 -0.04 -0.01 0.00 0.04 0.01 0.04 37 1 -0.32 -0.04 0.15 -0.06 -0.01 0.04 -0.14 -0.02 0.05 38 6 -0.04 -0.01 -0.05 0.01 -0.02 -0.01 -0.06 -0.02 -0.01 39 1 -0.25 -0.06 0.11 0.15 0.03 -0.08 -0.19 -0.05 0.07 40 1 -0.16 -0.05 -0.04 0.03 0.01 0.05 -0.14 -0.04 -0.08 85 86 87 A A A Frequencies -- 1625.0700 1640.3890 1663.4285 Red. masses -- 2.0258 2.7165 5.8710 Frc consts -- 3.1521 4.3068 9.5713 %ModelSys -- 2.6411 35.5789 70.9507 %RealSys -- 97.3589 64.4211 29.0493 IR Inten -- 0.2640 4.7251 0.0585 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 0.11 0.13 -0.03 -0.04 -0.06 0.05 2 1 0.00 0.07 0.00 -0.24 -0.26 0.11 0.28 0.25 -0.04 3 1 0.04 0.01 -0.04 -0.21 -0.25 0.02 -0.02 0.04 -0.03 4 6 -0.05 0.11 0.00 0.00 -0.10 0.02 -0.01 0.06 -0.01 5 1 0.11 -0.27 0.00 -0.02 0.25 0.00 0.02 -0.10 0.00 6 1 0.06 -0.23 -0.01 -0.09 0.12 -0.03 0.04 -0.08 0.01 7 6 0.07 -0.06 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 8 1 -0.19 0.13 0.01 -0.01 -0.04 0.00 -0.02 0.03 0.00 9 1 -0.16 0.05 0.04 -0.05 0.04 -0.02 0.00 -0.01 0.01 10 6 -0.01 -0.01 0.00 -0.05 0.02 0.00 0.02 -0.01 0.00 11 1 0.01 0.01 0.05 0.12 -0.06 0.00 -0.05 0.02 0.00 12 1 0.03 0.04 -0.01 0.10 -0.05 0.00 -0.03 0.02 0.00 13 6 -0.09 0.02 0.00 0.04 -0.03 0.00 -0.03 0.01 0.00 14 1 0.12 -0.09 0.04 -0.10 0.05 0.01 0.04 -0.03 0.00 15 1 0.21 -0.06 -0.01 -0.09 0.06 0.00 0.06 -0.03 0.00 16 6 0.14 0.06 -0.01 0.00 0.02 0.00 0.04 0.02 0.00 17 1 -0.26 -0.13 0.05 -0.03 0.01 0.02 -0.06 -0.03 0.01 18 1 -0.32 -0.19 0.03 -0.01 -0.04 0.00 -0.08 -0.05 0.01 19 6 -0.05 -0.06 0.01 -0.02 -0.04 0.00 -0.02 -0.03 0.00 20 1 0.19 0.21 -0.02 0.05 0.10 0.01 0.05 0.08 0.00 21 1 0.00 0.13 -0.03 0.04 0.09 0.00 0.02 0.06 0.00 22 6 -0.01 -0.05 0.01 0.01 0.03 0.00 0.00 0.02 0.00 23 1 0.09 0.09 -0.02 -0.03 -0.08 0.00 0.00 -0.03 0.00 24 1 0.01 0.19 -0.08 -0.03 -0.09 -0.01 -0.01 -0.01 -0.02 25 6 0.00 0.12 -0.01 -0.03 0.02 0.01 0.00 0.01 0.00 26 1 -0.04 -0.33 0.04 0.05 -0.05 0.00 0.00 0.00 0.00 27 1 -0.01 -0.22 0.06 -0.04 0.02 -0.02 0.00 -0.02 0.00 28 6 0.05 -0.05 0.00 0.12 -0.05 -0.01 0.01 -0.02 -0.04 29 1 -0.10 0.04 0.03 -0.19 0.12 -0.03 0.08 0.00 0.02 30 1 -0.10 0.09 0.01 -0.27 0.09 0.08 -0.24 0.06 -0.01 31 6 -0.02 0.00 -0.03 -0.17 0.00 0.04 0.01 0.02 0.34 32 6 0.00 0.00 0.03 0.07 0.01 0.04 -0.12 -0.03 -0.22 33 6 -0.02 0.00 0.01 0.09 0.01 -0.08 0.05 0.00 -0.17 34 6 0.04 0.01 -0.03 0.04 0.01 -0.04 -0.07 -0.01 0.19 35 1 -0.06 -0.01 -0.01 -0.22 -0.04 -0.15 0.32 0.04 0.06 36 6 0.02 0.01 0.00 0.05 0.02 0.07 0.10 0.04 0.21 37 1 0.01 0.00 -0.01 -0.27 -0.03 0.08 -0.19 -0.03 -0.08 38 6 -0.03 0.00 0.03 -0.14 -0.07 -0.02 0.03 -0.01 -0.35 39 1 -0.10 -0.03 0.03 -0.17 -0.05 0.05 0.22 0.07 0.07 40 1 -0.03 -0.01 -0.04 -0.24 -0.08 -0.12 -0.26 -0.08 -0.03 88 89 90 A A A Frequencies -- 1689.5478 1701.0752 1717.0543 Red. masses -- 2.1833 2.3075 5.1623 Frc consts -- 3.6720 3.9341 8.9674 %ModelSys -- 0.2913 1.7977 72.4910 %RealSys -- 99.7087 98.2023 27.5090 IR Inten -- 0.0961 0.0569 0.1809 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 -0.01 0.00 0.00 0.09 0.09 -0.02 2 1 -0.04 -0.07 0.01 0.01 0.00 -0.01 -0.17 -0.15 0.08 3 1 -0.04 -0.02 0.01 0.01 0.03 0.01 -0.10 -0.14 -0.01 4 6 0.04 -0.08 0.00 0.02 -0.03 0.00 0.00 -0.05 0.01 5 1 -0.09 0.19 0.00 -0.04 0.07 0.00 -0.01 0.11 0.00 6 1 -0.01 0.13 0.01 0.00 0.05 0.01 -0.03 0.03 0.00 7 6 -0.14 0.07 0.00 -0.07 0.03 0.00 -0.02 0.02 0.00 8 1 0.28 -0.12 -0.03 0.15 -0.06 -0.02 0.05 -0.03 -0.01 9 1 0.26 -0.09 0.00 0.14 -0.06 0.00 0.03 0.00 0.00 10 6 0.15 -0.07 0.00 0.10 -0.05 0.00 0.02 -0.01 0.00 11 1 -0.36 0.18 -0.04 -0.21 0.11 0.00 -0.03 0.02 0.00 12 1 -0.29 0.11 0.01 -0.17 0.09 0.00 -0.04 0.02 0.00 13 6 -0.10 0.06 0.01 -0.10 0.04 0.00 -0.02 0.01 0.00 14 1 0.20 -0.11 -0.02 0.13 -0.10 0.00 0.02 -0.02 0.00 15 1 0.19 -0.13 0.01 0.18 -0.09 0.00 0.03 -0.02 0.00 16 6 0.02 -0.02 0.01 0.11 0.06 -0.01 0.02 0.01 0.00 17 1 0.02 -0.03 -0.03 -0.14 -0.06 0.03 -0.03 -0.01 0.01 18 1 -0.02 0.04 0.01 -0.23 -0.14 0.02 -0.05 -0.03 0.00 19 6 0.03 0.07 0.01 -0.07 -0.13 -0.01 -0.02 -0.03 0.00 20 1 -0.05 -0.14 -0.02 0.16 0.30 0.02 0.03 0.07 0.01 21 1 -0.07 -0.13 -0.01 0.08 0.22 0.02 0.02 0.06 0.01 22 6 -0.03 -0.11 0.00 0.05 0.16 0.00 0.01 0.05 0.00 23 1 0.09 0.19 0.00 -0.12 -0.26 0.00 -0.04 -0.07 0.00 24 1 0.08 0.33 -0.01 -0.10 -0.43 0.04 -0.03 -0.14 0.02 25 6 0.00 0.09 -0.01 -0.01 -0.11 0.02 0.01 -0.06 0.00 26 1 -0.04 -0.21 0.03 0.05 0.23 -0.03 0.00 0.12 -0.01 27 1 0.00 -0.15 0.04 -0.01 0.18 -0.05 0.02 0.05 -0.01 28 6 0.02 -0.03 0.00 -0.01 0.03 0.01 -0.10 0.05 0.01 29 1 -0.03 0.00 0.02 0.01 0.01 -0.03 0.12 -0.07 0.02 30 1 -0.06 0.05 0.00 0.04 -0.05 0.01 0.18 -0.07 -0.06 31 6 -0.02 0.00 0.01 -0.02 0.00 -0.02 0.22 0.01 -0.01 32 6 0.00 0.00 0.00 0.03 0.01 0.02 -0.22 -0.04 -0.07 33 6 0.01 0.00 -0.01 0.03 0.01 0.00 -0.24 -0.03 0.06 34 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.24 0.06 -0.07 35 1 -0.01 0.00 -0.01 -0.03 -0.01 -0.03 0.20 0.02 0.22 36 6 0.01 0.00 0.01 -0.04 -0.01 -0.02 0.21 0.06 0.07 37 1 -0.02 0.00 0.00 -0.03 0.00 0.03 0.26 0.01 -0.17 38 6 -0.02 -0.01 0.00 0.03 0.01 0.01 -0.21 -0.09 0.02 39 1 -0.01 0.00 0.00 0.04 0.01 -0.03 -0.26 -0.08 0.18 40 1 -0.02 -0.01 -0.01 0.05 0.02 0.04 -0.20 -0.09 -0.22 91 92 93 A A A Frequencies -- 2906.3422 2907.8823 2908.2243 Red. masses -- 1.0678 1.0687 1.0700 Frc consts -- 5.3140 5.3245 5.3321 %ModelSys -- 0.0000 0.0006 0.0012 %RealSys -- 100.0000 99.9994 99.9988 IR Inten -- 0.0000 0.0089 0.0064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.01 0.00 0.00 2 1 0.00 0.00 0.01 0.07 0.01 0.24 0.03 0.01 0.10 3 1 0.01 -0.01 0.00 0.16 -0.14 -0.11 0.06 -0.06 -0.04 4 6 0.00 0.00 0.00 0.03 0.01 -0.03 0.01 0.00 -0.01 5 1 0.00 0.00 0.02 0.06 0.03 0.39 0.02 0.01 0.15 6 1 -0.02 -0.01 0.00 -0.35 -0.11 -0.03 -0.13 -0.04 -0.01 7 6 0.00 0.00 0.00 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 8 1 0.00 0.00 0.04 0.02 -0.01 0.45 0.01 0.00 0.15 9 1 0.01 0.03 -0.01 0.17 0.39 -0.12 0.06 0.13 -0.04 10 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 0.03 0.06 -0.02 0.06 0.11 -0.05 0.00 0.01 0.00 12 1 0.00 0.01 0.09 0.01 0.01 0.18 0.00 0.00 0.02 13 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.12 0.23 -0.10 0.03 0.05 -0.02 -0.02 -0.05 0.02 15 1 0.01 0.02 0.29 0.00 0.01 0.07 0.00 0.00 -0.06 16 6 -0.02 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.15 -0.35 -0.10 0.00 0.01 0.00 -0.02 0.05 0.01 18 1 0.03 0.01 0.42 0.00 0.00 -0.01 0.00 0.00 -0.06 19 6 0.02 -0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.19 -0.13 0.43 -0.03 0.02 -0.07 -0.01 0.01 -0.02 21 1 -0.41 0.18 0.10 0.07 -0.03 -0.02 0.01 -0.01 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 23 1 0.09 -0.03 0.11 -0.06 0.02 -0.08 0.11 -0.04 0.14 24 1 -0.10 0.03 0.05 0.08 -0.02 -0.04 -0.14 0.04 0.07 25 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.00 -0.04 26 1 0.00 0.00 0.01 -0.03 -0.02 -0.17 0.08 0.05 0.52 27 1 -0.02 0.00 0.00 0.16 0.00 0.02 -0.49 -0.01 -0.05 28 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.03 -0.01 29 1 0.01 0.01 -0.01 -0.05 -0.09 0.06 0.16 0.28 -0.21 30 1 0.00 0.00 0.02 -0.03 -0.02 -0.12 0.11 0.07 0.37 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 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 -- 2910.1202 2912.0617 2913.7652 Red. masses -- 1.0709 1.0734 1.0743 Frc consts -- 5.3432 5.3631 5.3738 %ModelSys -- 0.0002 0.0016 0.0014 %RealSys -- 99.9998 99.9984 99.9986 IR Inten -- 0.0035 0.0226 0.0278 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.05 0.02 -0.02 0.00 0.00 0.00 2 1 -0.04 -0.01 -0.13 0.15 0.03 0.50 0.00 0.00 0.01 3 1 -0.09 0.08 0.06 0.35 -0.31 -0.23 0.00 0.00 0.00 4 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.02 -0.01 -0.12 0.03 0.01 0.15 0.00 0.00 0.00 6 1 0.11 0.03 0.01 -0.13 -0.03 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.03 0.03 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 -0.02 0.01 -0.40 0.00 0.00 -0.01 9 1 0.00 -0.01 0.00 -0.15 -0.36 0.10 0.00 0.00 0.00 10 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 11 1 0.07 0.13 -0.06 -0.04 -0.08 0.03 0.00 -0.01 0.00 12 1 0.01 0.02 0.21 -0.01 -0.01 -0.13 0.00 0.00 -0.02 13 6 -0.02 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.01 0.00 14 1 0.22 0.41 -0.18 0.06 0.11 -0.05 -0.03 -0.05 0.02 15 1 0.03 0.04 0.51 0.01 0.01 0.13 0.00 -0.01 -0.07 16 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.08 -0.02 0.02 -0.05 -0.01 0.02 -0.05 -0.01 18 1 0.01 0.00 0.09 0.00 0.00 0.06 0.00 0.00 0.05 19 6 -0.02 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 20 1 -0.15 0.10 -0.33 -0.04 0.02 -0.08 0.02 -0.01 0.04 21 1 0.33 -0.14 -0.08 0.08 -0.03 -0.02 -0.03 0.01 0.01 22 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 23 1 -0.08 0.03 -0.11 -0.02 0.01 -0.02 -0.11 0.04 -0.14 24 1 0.10 -0.03 -0.05 0.02 -0.01 -0.01 0.14 -0.04 -0.07 25 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.01 0.03 26 1 0.01 0.01 0.08 0.00 0.00 0.01 -0.06 -0.04 -0.36 27 1 -0.07 0.00 -0.01 0.00 0.00 0.00 0.38 0.00 0.04 28 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.02 29 1 0.04 0.07 -0.05 0.00 0.00 0.00 0.23 0.42 -0.31 30 1 0.03 0.02 0.09 0.00 0.00 0.00 0.15 0.10 0.53 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 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 -- 2915.6770 2916.4633 2922.4649 Red. masses -- 1.0754 1.0758 1.0783 Frc consts -- 5.3863 5.3915 5.4260 %ModelSys -- 0.0001 0.0005 0.0001 %RealSys -- 99.9999 99.9995 99.9999 IR Inten -- 0.0005 0.0134 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.03 0.02 -0.02 0.00 0.00 0.00 2 1 -0.03 -0.01 -0.10 0.10 0.02 0.33 0.00 0.00 0.01 3 1 -0.07 0.07 0.05 0.24 -0.23 -0.16 0.01 -0.01 0.00 4 6 0.01 0.00 -0.01 -0.04 -0.01 0.04 0.00 0.00 0.00 5 1 0.02 0.01 0.12 -0.08 -0.03 -0.50 -0.01 0.00 -0.04 6 1 -0.11 -0.04 -0.01 0.51 0.16 0.04 0.06 0.02 0.00 7 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 8 1 0.00 0.00 0.00 0.01 -0.01 0.22 0.01 0.00 0.14 9 1 0.00 0.00 0.00 0.09 0.22 -0.06 0.05 0.13 -0.04 10 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.01 0.02 0.02 11 1 -0.05 -0.10 0.04 0.04 0.07 -0.03 -0.11 -0.23 0.10 12 1 -0.01 -0.01 -0.17 0.01 0.01 0.12 -0.02 -0.03 -0.37 13 6 0.01 0.02 0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 14 1 -0.13 -0.22 0.10 -0.06 -0.11 0.05 0.05 0.10 -0.04 15 1 -0.01 -0.02 -0.25 -0.01 -0.01 -0.12 0.01 0.01 0.12 16 6 -0.02 0.04 -0.04 -0.01 0.01 -0.01 0.00 0.00 0.00 17 1 0.21 -0.48 -0.13 0.05 -0.11 -0.03 0.01 -0.04 -0.01 18 1 0.04 0.02 0.53 0.01 0.00 0.12 0.00 0.00 0.04 19 6 -0.01 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.02 20 1 -0.10 0.06 -0.22 -0.02 0.01 -0.03 -0.08 0.06 -0.17 21 1 0.23 -0.09 -0.06 0.03 -0.01 -0.01 0.18 -0.08 -0.04 22 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.06 23 1 -0.08 0.03 -0.10 -0.02 0.01 -0.03 0.34 -0.13 0.44 24 1 0.09 -0.03 -0.04 0.03 -0.01 -0.01 -0.40 0.11 0.18 25 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 26 1 0.01 0.01 0.09 0.01 0.00 0.03 -0.03 -0.03 -0.20 27 1 -0.08 0.00 -0.01 -0.03 0.00 0.00 0.22 0.01 0.02 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.02 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.03 -0.02 30 1 -0.01 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 0.02 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 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 -- 2924.2530 2978.4683 2978.5456 Red. masses -- 1.0776 1.1155 1.1154 Frc consts -- 5.4293 5.8305 5.8305 %ModelSys -- 0.0002 0.0001 0.0021 %RealSys -- 99.9998 99.9999 99.9979 IR Inten -- 0.0000 0.0003 0.0091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.04 2 1 0.00 0.00 -0.01 -0.01 0.00 -0.05 0.07 0.01 0.28 3 1 -0.01 0.01 0.00 0.04 -0.04 -0.03 -0.20 0.19 0.14 4 6 0.01 0.00 0.00 0.01 0.00 0.01 -0.06 -0.02 -0.05 5 1 0.01 0.00 0.04 -0.02 -0.01 -0.11 0.11 0.04 0.54 6 1 -0.07 -0.02 -0.01 -0.11 -0.03 -0.01 0.55 0.18 0.07 7 6 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.02 -0.03 8 1 -0.01 0.00 -0.18 0.00 0.00 -0.04 0.01 -0.01 0.25 9 1 -0.07 -0.17 0.05 0.02 0.04 -0.01 -0.10 -0.23 0.08 10 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.18 0.35 -0.15 -0.02 -0.04 0.02 -0.02 -0.04 0.02 12 1 0.03 0.05 0.61 0.00 0.01 0.03 0.00 0.00 0.04 13 6 0.01 0.02 0.01 0.01 0.03 -0.04 0.00 0.01 -0.01 14 1 -0.09 -0.16 0.07 -0.16 -0.29 0.14 -0.04 -0.07 0.03 15 1 -0.01 -0.01 -0.18 0.02 0.02 0.34 0.00 0.00 0.08 16 6 0.00 0.01 0.00 0.02 -0.05 -0.06 0.00 -0.01 -0.01 17 1 0.04 -0.08 -0.02 -0.22 0.53 0.17 -0.04 0.09 0.03 18 1 0.00 0.00 0.05 0.03 0.04 0.58 0.01 0.01 0.10 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 0.03 -0.10 -0.01 0.00 -0.01 -0.02 0.01 -0.03 21 1 0.11 -0.05 -0.03 0.00 -0.01 0.00 -0.03 0.01 0.01 22 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.23 -0.09 0.29 0.02 -0.01 0.02 -0.01 0.00 -0.01 24 1 -0.25 0.07 0.11 0.02 0.00 -0.01 -0.01 0.00 0.01 25 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 26 1 -0.02 -0.01 -0.11 0.01 0.01 0.05 0.00 0.00 0.00 27 1 0.12 0.00 0.01 0.05 0.00 0.01 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 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 -- 2978.7341 2979.0551 2979.8206 Red. masses -- 1.1175 1.1140 1.1170 Frc consts -- 5.8418 5.8250 5.8438 %ModelSys -- 0.0004 0.0022 0.0035 %RealSys -- 99.9996 99.9978 99.9965 IR Inten -- 0.0014 0.0093 0.0186 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 0.05 2 1 0.00 0.00 0.02 0.01 0.00 0.05 -0.11 -0.03 -0.41 3 1 -0.01 0.01 0.01 -0.03 0.03 0.02 0.28 -0.26 -0.20 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.02 0.01 0.00 0.04 -0.01 0.01 -0.02 6 1 0.02 0.01 0.00 0.04 0.01 0.00 -0.02 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.04 -0.06 8 1 0.00 0.00 -0.01 0.00 0.00 -0.05 0.02 -0.03 0.55 9 1 0.00 0.00 0.00 0.02 0.04 -0.01 -0.20 -0.48 0.16 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 1 0.01 0.03 -0.01 0.02 0.04 -0.02 -0.05 -0.08 0.04 12 1 0.00 0.00 -0.02 0.00 0.00 -0.04 0.01 0.00 0.06 13 6 -0.01 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 14 1 0.07 0.13 -0.06 0.06 0.11 -0.05 0.01 0.02 -0.01 15 1 0.00 -0.01 -0.16 0.00 -0.01 -0.14 0.00 0.00 -0.02 16 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.06 0.12 0.04 -0.01 0.03 0.01 0.00 0.00 0.00 18 1 0.00 0.01 0.13 0.00 0.00 0.03 0.00 0.00 0.00 19 6 -0.07 0.03 -0.03 -0.03 0.02 -0.02 -0.01 0.00 0.00 20 1 0.23 -0.16 0.48 0.11 -0.07 0.23 0.02 -0.01 0.04 21 1 0.54 -0.23 -0.11 0.23 -0.10 -0.05 0.05 -0.02 -0.01 22 6 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 23 1 0.05 -0.01 0.06 0.10 -0.04 0.13 0.00 0.00 0.00 24 1 0.08 -0.03 -0.04 0.20 -0.06 -0.09 0.01 0.00 0.00 25 6 0.03 0.00 0.03 -0.05 -0.01 -0.05 0.00 0.00 0.00 26 1 -0.06 -0.03 -0.29 0.10 0.06 0.50 0.01 0.01 0.05 27 1 -0.32 0.00 -0.04 0.53 0.01 0.07 0.05 0.00 0.01 28 6 0.00 -0.01 0.02 0.01 0.01 -0.04 0.00 0.00 0.00 29 1 0.05 0.09 -0.07 -0.12 -0.22 0.17 -0.01 -0.03 0.02 30 1 -0.03 -0.02 -0.11 0.07 0.05 0.26 0.01 0.01 0.03 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 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 -- 2982.1190 2982.6011 2982.8802 Red. masses -- 1.1195 1.1216 1.1220 Frc consts -- 5.8655 5.8787 5.8818 %ModelSys -- 0.0003 0.0046 0.0078 %RealSys -- 99.9997 99.9954 99.9922 IR Inten -- 0.0016 0.0241 0.0408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 -0.06 0.00 0.00 0.00 2 1 0.01 0.00 0.04 0.12 0.04 0.45 0.00 0.00 -0.02 3 1 -0.02 0.02 0.02 -0.29 0.27 0.21 0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 0.04 0.01 0.04 0.00 0.00 0.00 5 1 -0.01 0.00 -0.03 -0.08 -0.03 -0.40 0.00 0.00 0.02 6 1 -0.03 -0.01 0.00 -0.36 -0.11 -0.05 0.02 0.01 0.00 7 6 0.00 0.00 0.00 0.01 0.03 -0.04 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.02 -0.02 0.35 0.00 0.00 -0.02 9 1 0.00 -0.01 0.00 -0.12 -0.29 0.10 0.01 0.02 -0.01 10 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 -0.04 -0.09 0.04 -0.04 -0.06 0.03 0.00 0.01 0.00 12 1 0.00 0.01 0.06 0.01 0.00 0.04 0.00 0.00 0.00 13 6 0.02 0.03 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 14 1 -0.24 -0.44 0.21 0.02 0.04 -0.02 0.03 0.05 -0.03 15 1 0.01 0.03 0.56 0.00 0.00 -0.05 0.00 0.00 -0.07 16 6 -0.01 0.03 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.12 -0.28 -0.09 -0.01 0.02 0.01 -0.02 0.04 0.01 18 1 -0.01 -0.02 -0.35 0.00 0.00 0.03 0.00 0.00 0.05 19 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.10 -0.07 0.21 0.00 0.00 -0.01 -0.03 0.02 -0.06 21 1 0.21 -0.09 -0.04 0.00 0.00 0.00 -0.05 0.02 0.01 22 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.02 0.00 0.02 -0.01 0.00 -0.01 -0.03 0.01 -0.04 24 1 0.05 -0.02 -0.02 -0.02 0.01 0.01 -0.07 0.02 0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.03 26 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.07 -0.03 -0.31 27 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.30 -0.01 -0.04 28 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.08 29 1 -0.04 -0.08 0.06 -0.01 -0.02 0.02 -0.24 -0.44 0.35 30 1 0.03 0.02 0.10 0.01 0.00 0.03 0.16 0.09 0.60 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 40 1 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 -- 2989.8594 2999.3314 3182.3831 Red. masses -- 1.1201 1.1189 1.0877 Frc consts -- 5.8992 5.9304 6.4901 %ModelSys -- 0.0001 0.0007 99.9995 %RealSys -- 99.9999 99.9993 0.0005 IR Inten -- 0.0001 0.0001 16.7578 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 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 1 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 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.05 0.00 -0.01 0.10 0.00 0.00 0.00 9 1 -0.02 -0.04 0.01 -0.03 -0.10 0.04 0.00 0.00 0.00 10 6 0.00 -0.01 0.01 -0.03 -0.05 0.07 0.00 0.00 0.00 11 1 0.05 0.10 -0.05 0.33 0.64 -0.31 0.00 0.00 0.00 12 1 0.00 -0.01 -0.11 -0.01 -0.02 -0.54 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 -0.05 -0.08 0.04 0.00 0.00 0.00 15 1 0.00 0.00 0.02 0.01 0.00 0.09 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 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.07 0.05 -0.14 0.01 -0.01 0.02 0.00 0.00 0.00 21 1 -0.16 0.06 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 22 6 -0.09 0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 23 1 0.36 -0.14 0.43 -0.06 0.02 -0.07 0.00 0.00 0.00 24 1 0.64 -0.18 -0.27 -0.13 0.04 0.05 0.00 0.00 0.00 25 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.03 -0.02 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 27 1 -0.16 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.04 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.04 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.04 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.03 0.46 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 -0.06 -0.43 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 -0.08 -0.46 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 -0.04 0.38 112 113 114 A A A Frequencies -- 3183.6449 3199.7525 3201.5732 Red. masses -- 1.0880 1.0954 1.0957 Frc consts -- 6.4971 6.6079 6.6172 %ModelSys -- 99.9953 99.9935 99.9992 %RealSys -- 0.0047 0.0065 0.0008 IR Inten -- 0.1515 51.4041 0.1520 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 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 1 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.02 0.00 -0.03 -0.03 0.00 0.04 -0.02 0.00 0.03 33 6 -0.02 -0.01 -0.04 0.02 0.01 0.04 -0.02 -0.01 -0.04 34 6 0.01 0.01 0.03 0.02 0.01 0.04 0.02 0.01 0.04 35 1 -0.27 -0.02 0.40 0.28 0.02 -0.41 0.26 0.02 -0.38 36 6 -0.02 0.00 0.04 -0.03 0.00 0.04 0.03 0.00 -0.04 37 1 0.22 0.07 0.49 -0.19 -0.06 -0.42 0.21 0.06 0.46 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.17 -0.07 -0.40 -0.22 -0.09 -0.49 -0.20 -0.08 -0.45 40 1 0.28 0.04 -0.43 0.27 0.04 -0.41 -0.29 -0.05 0.44 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Molecular mass: 216.18780 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2937.411883625.813275711.89745 X 0.99967 0.02553 -0.00095 Y -0.02553 0.99967 0.00167 Z 0.00100 -0.00164 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02949 0.02389 0.01516 Rotational constants (GHZ): 0.61440 0.49775 0.31596 Zero-point vibrational energy 963122.4 (Joules/Mol) 230.19177 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.88 119.79 133.78 185.53 196.89 (Kelvin) 215.93 264.12 316.90 369.58 394.68 425.17 441.65 493.57 508.81 552.46 588.47 602.07 663.38 679.38 701.15 712.60 858.38 957.01 999.90 1075.13 1097.61 1144.16 1167.37 1168.68 1189.41 1215.21 1227.04 1244.81 1251.97 1272.98 1282.48 1355.39 1383.96 1395.95 1401.39 1410.73 1429.62 1443.56 1461.58 1475.77 1485.08 1496.84 1508.09 1521.36 1525.90 1683.41 1745.27 1781.14 1792.49 1808.81 1827.65 1850.31 1858.87 1871.53 1875.13 1914.96 1920.13 1931.42 1951.47 1989.27 1996.91 2025.12 2036.12 2037.80 2049.73 2060.36 2070.21 2075.36 2088.61 2093.12 2104.69 2117.17 2125.61 2127.99 2170.05 2196.88 2213.05 2254.08 2293.45 2338.11 2360.15 2393.30 2430.88 2447.46 2470.46 4181.57 4183.79 4184.28 4187.01 4189.80 4192.25 4195.00 4196.13 4204.77 4207.34 4285.35 4285.46 4285.73 4286.19 4287.29 4290.60 4291.29 4291.69 4301.74 4315.36 4578.73 4580.55 4603.72 4606.34 Zero-point correction= 0.366834 (Hartree/Particle) Thermal correction to Energy= 0.381565 Thermal correction to Enthalpy= 0.382509 Thermal correction to Gibbs Free Energy= 0.325963 Sum of electronic and zero-point Energies= -231.859758 Sum of electronic and thermal Energies= -231.845026 Sum of electronic and thermal Enthalpies= -231.844082 Sum of electronic and thermal Free Energies= -231.900629 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.436 60.246 119.012 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.016 Rotational 0.889 2.981 32.475 Vibrational 237.658 54.284 44.520 Vibration 1 0.595 1.978 4.875 Vibration 2 0.600 1.961 3.813 Vibration 3 0.602 1.954 3.596 Vibration 4 0.611 1.924 2.962 Vibration 5 0.614 1.917 2.848 Vibration 6 0.618 1.903 2.671 Vibration 7 0.631 1.862 2.292 Vibration 8 0.647 1.810 1.957 Vibration 9 0.666 1.751 1.683 Vibration 10 0.677 1.721 1.569 Vibration 11 0.690 1.682 1.442 Vibration 12 0.697 1.660 1.379 Vibration 13 0.722 1.589 1.198 Vibration 14 0.730 1.568 1.150 Vibration 15 0.753 1.504 1.023 Vibration 16 0.773 1.451 0.930 Vibration 17 0.781 1.430 0.897 Vibration 18 0.819 1.336 0.763 Vibration 19 0.829 1.312 0.731 Vibration 20 0.843 1.278 0.691 Vibration 21 0.851 1.260 0.670 Vibration 22 0.954 1.039 0.456 Q Log10(Q) Ln(Q) Total Bot 0.116892-149 -149.932215 -345.231682 Total V=0 0.629976D+19 18.799324 43.287044 Vib (Bot) 0.335090-164 -164.474838 -378.717311 Vib (Bot) 1 0.425675D+01 0.629078 1.448506 Vib (Bot) 2 0.247231D+01 0.393103 0.905153 Vib (Bot) 3 0.221013D+01 0.344419 0.793053 Vib (Bot) 4 0.158139D+01 0.199039 0.458305 Vib (Bot) 5 0.148715D+01 0.172356 0.396865 Vib (Bot) 6 0.135103D+01 0.130665 0.300867 Vib (Bot) 7 0.109275D+01 0.038521 0.088697 Vib (Bot) 8 0.897974D+00 -0.046736 -0.107615 Vib (Bot) 9 0.757292D+00 -0.120737 -0.278006 Vib (Bot) 10 0.702963D+00 -0.153067 -0.352451 Vib (Bot) 11 0.645178D+00 -0.190321 -0.438230 Vib (Bot) 12 0.617094D+00 -0.209649 -0.482734 Vib (Bot) 13 0.540228D+00 -0.267423 -0.615764 Vib (Bot) 14 0.520471D+00 -0.283603 -0.653021 Vib (Bot) 15 0.469558D+00 -0.328310 -0.755962 Vib (Bot) 16 0.432883D+00 -0.363630 -0.837289 Vib (Bot) 17 0.420106D+00 -0.376641 -0.867248 Vib (Bot) 18 0.368572D+00 -0.433478 -0.998120 Vib (Bot) 19 0.356554D+00 -0.447874 -1.031269 Vib (Bot) 20 0.341028D+00 -0.467210 -1.075791 Vib (Bot) 21 0.333226D+00 -0.477262 -1.098935 Vib (Bot) 22 0.251157D+00 -0.600055 -1.381678 Vib (V=0) 0.180593D+05 4.256701 9.801415 Vib (V=0) 1 0.478602D+01 0.679974 1.565698 Vib (V=0) 2 0.302236D+01 0.480347 1.106039 Vib (V=0) 3 0.276599D+01 0.441850 1.017397 Vib (V=0) 4 0.215855D+01 0.334163 0.769438 Vib (V=0) 5 0.206896D+01 0.315752 0.727045 Vib (V=0) 6 0.194058D+01 0.287932 0.662989 Vib (V=0) 7 0.170171D+01 0.230885 0.531632 Vib (V=0) 8 0.152779D+01 0.184064 0.423824 Vib (V=0) 9 0.140746D+01 0.148437 0.341790 Vib (V=0) 10 0.136265D+01 0.134383 0.309428 Vib (V=0) 11 0.131624D+01 0.119336 0.274782 Vib (V=0) 12 0.129423D+01 0.112012 0.257918 Vib (V=0) 13 0.123610D+01 0.092054 0.211963 Vib (V=0) 14 0.122173D+01 0.086974 0.200266 Vib (V=0) 15 0.118592D+01 0.074055 0.170518 Vib (V=0) 16 0.116135D+01 0.064964 0.149585 Vib (V=0) 17 0.115306D+01 0.061852 0.142420 Vib (V=0) 18 0.112116D+01 0.049669 0.114368 Vib (V=0) 19 0.111411D+01 0.046928 0.108056 Vib (V=0) 20 0.110523D+01 0.043452 0.100051 Vib (V=0) 21 0.110087D+01 0.041734 0.096097 Vib (V=0) 22 0.105954D+01 0.025115 0.057830 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.124940D+09 8.096702 18.643345 Rotational 0.279204D+07 6.445922 14.842283 charges assigned, ready to go IR Spectrum 3333222222222222 111111111111111111111111111111111111111111111111 2211999999999999 776666555554444444444444333333332222222100000000999999888888888777 66 5444444333322221111 0088998722111100 109642963207776554332110885433009875431765443210987764987654211964 96 998761085409752853298 4 2042902842642086 710305478789723522925658836251312607683017802663414022150535721537 55 757218944376470407933 9 XXXX X XXXXXXXXXXXXXXX X X XXXXXX X XXXXXXXXXXXXXXX XX XXXX XXX XX X X X X X X X X XX X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067950 -0.000006807 0.000047603 2 1 0.000000493 -0.000002031 -0.000002527 3 1 -0.000010247 -0.000020468 0.000002905 4 6 0.000021415 -0.000005122 0.000001243 5 1 0.000010853 -0.000005042 -0.000006416 6 1 0.000004558 0.000013807 -0.000008027 7 6 0.000021427 0.000001355 0.000037102 8 1 -0.000003772 0.000011883 -0.000011335 9 1 0.000009247 0.000000130 -0.000017383 10 6 -0.000009707 -0.000016727 -0.000004643 11 1 -0.000001008 -0.000006398 -0.000009840 12 1 0.000007452 0.000004093 0.000000720 13 6 0.000014499 0.000009055 -0.000003510 14 1 0.000006281 -0.000002902 0.000003525 15 1 0.000005422 -0.000004846 0.000000269 16 6 -0.000002455 -0.000008897 -0.000000456 17 1 0.000005639 -0.000001517 -0.000001964 18 1 0.000010203 -0.000006984 -0.000000431 19 6 0.000019704 -0.000012538 0.000003358 20 1 0.000008345 0.000005207 -0.000006790 21 1 0.000005401 -0.000006655 -0.000004440 22 6 -0.000014586 -0.000004294 -0.000000845 23 1 0.000013967 -0.000002244 -0.000001380 24 1 0.000013840 -0.000008366 0.000001372 25 6 -0.000016467 0.000001155 -0.000000500 26 1 0.000002616 0.000008552 0.000003932 27 1 0.000000613 -0.000014402 -0.000005726 28 6 0.000004027 0.000030098 -0.000029100 29 1 -0.000004014 0.000006842 0.000007933 30 1 0.000002361 0.000003123 0.000008848 31 6 -0.000006392 0.000012388 0.000016539 32 6 0.000096672 0.000021980 0.000022026 33 6 -0.000007273 0.000017153 0.000002313 34 6 -0.000063645 -0.000010704 -0.000067610 35 1 -0.000007427 0.000033817 -0.000038020 36 6 -0.000027222 0.000055440 0.000035191 37 1 -0.000011675 -0.000008311 -0.000006628 38 6 -0.000014483 -0.000087644 0.000008911 39 1 -0.000001702 0.000028296 -0.000006662 40 1 -0.000015010 -0.000021476 0.000030444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096672 RMS 0.000021324 Leave Link 716 at Fri Sep 25 14:54:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093763 RMS 0.000019336 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. Eigenvalues --- 0.01744 0.02287 0.02426 0.02450 0.02930 Eigenvalues --- 0.03446 0.04434 0.06847 0.12302 0.13054 Eigenvalues --- 0.13848 0.18024 0.19169 0.21619 0.23081 Eigenvalues --- 0.23838 0.29056 0.34641 0.35738 0.35988 Eigenvalues --- 0.36518 0.37579 0.42003 0.42629 0.48334 Eigenvalues --- 0.71436 0.80001 1.06414 1.73926 2.40499 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 58.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009604 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87478 0.00001 0.00000 -0.00001 -0.00001 2.87476 R2 2.88125 0.00001 0.00000 -0.00001 -0.00001 2.88125 R3 2.64314 0.00001 0.00000 -0.00003 -0.00003 2.64312 R4 2.64323 0.00000 0.00000 0.00003 0.00003 2.64326 R5 2.63714 0.00009 0.00000 0.00020 0.00020 2.63734 R6 2.05446 -0.00003 0.00000 -0.00009 -0.00009 2.05437 R7 2.63673 0.00001 0.00000 -0.00003 -0.00003 2.63670 R8 2.05434 -0.00001 0.00000 -0.00004 -0.00004 2.05430 R9 4.06047 0.00000 0.00000 -0.00003 -0.00003 4.06044 R10 2.64280 -0.00002 0.00000 -0.00011 -0.00011 2.64269 R11 2.05419 -0.00002 0.00000 -0.00006 -0.00006 2.05413 R12 2.64203 0.00005 0.00000 0.00015 0.00015 2.64217 R13 2.05429 -0.00002 0.00000 -0.00005 -0.00005 2.05424 A1 2.08969 0.00002 0.00000 -0.00002 -0.00002 2.08967 A2 2.09396 -0.00001 0.00000 -0.00002 -0.00002 2.09395 A3 2.08330 -0.00001 0.00000 -0.00001 -0.00001 2.08329 A4 2.09929 0.00000 0.00000 -0.00002 -0.00002 2.09927 A5 2.09911 0.00000 0.00000 0.00004 0.00004 2.09914 A6 2.08264 0.00000 0.00000 -0.00001 -0.00001 2.08263 A7 2.09707 0.00001 0.00000 0.00003 0.00003 2.09711 A8 2.10185 -0.00001 0.00000 -0.00001 -0.00001 2.10184 A9 2.08178 -0.00001 0.00000 -0.00003 -0.00003 2.08175 A10 2.09524 0.00001 0.00000 0.00005 0.00005 2.09528 A11 2.08223 0.00000 0.00000 -0.00001 -0.00001 2.08223 A12 2.10327 -0.00001 0.00000 -0.00004 -0.00004 2.10324 A13 2.09779 0.00002 0.00000 0.00003 0.00003 2.09781 A14 2.08360 0.00000 0.00000 0.00003 0.00003 2.08363 A15 2.09953 -0.00002 0.00000 -0.00007 -0.00007 2.09946 A16 2.09664 0.00003 0.00000 0.00003 0.00003 2.09668 A17 2.09113 -0.00001 0.00000 -0.00001 -0.00001 2.09112 A18 2.08524 -0.00002 0.00000 -0.00005 -0.00005 2.08519 D1 -2.85330 -0.00001 0.00000 0.00015 0.00015 -2.85314 D2 0.21740 0.00000 0.00000 0.00024 0.00024 0.21764 D3 0.09568 -0.00002 0.00000 -0.00013 -0.00013 0.09555 D4 -3.11681 -0.00001 0.00000 -0.00004 -0.00004 -3.11685 D5 2.85273 0.00001 0.00000 -0.00003 -0.00003 2.85270 D6 -0.21259 0.00001 0.00000 0.00004 0.00004 -0.21255 D7 -0.09578 0.00002 0.00000 0.00026 0.00026 -0.09551 D8 3.12210 0.00001 0.00000 0.00033 0.00033 3.12242 D9 0.00276 0.00000 0.00000 -0.00010 -0.00010 0.00266 D10 3.06971 0.00001 0.00000 -0.00001 -0.00001 3.06970 D11 -3.06860 -0.00001 0.00000 -0.00019 -0.00019 -3.06879 D12 -0.00165 0.00000 0.00000 -0.00011 -0.00011 -0.00176 D13 -0.00248 0.00000 0.00000 -0.00016 -0.00016 -0.00264 D14 -3.07186 -0.00001 0.00000 -0.00003 -0.00003 -3.07189 D15 3.06371 0.00000 0.00000 -0.00022 -0.00022 3.06349 D16 -0.00567 0.00000 0.00000 -0.00009 -0.00009 -0.00576 D17 2.88743 0.00002 0.00000 0.00003 0.00003 2.88746 D18 -0.10114 0.00002 0.00000 0.00021 0.00021 -0.10093 D19 -0.17861 0.00001 0.00000 -0.00006 -0.00006 -0.17866 D20 3.11601 0.00001 0.00000 0.00012 0.00012 3.11613 D21 -2.88799 -0.00002 0.00000 0.00010 0.00010 -2.88789 D22 0.10107 -0.00002 0.00000 -0.00008 -0.00008 0.10099 D23 0.18073 -0.00002 0.00000 -0.00003 -0.00003 0.18070 D24 -3.11340 -0.00001 0.00000 -0.00020 -0.00020 -3.11360 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000096 0.001200 YES Maximum MM Force 0.000037 0.000450 YES RMS MM Force 0.000010 0.000300 YES Predicted change in Energy=-2.979598D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,38) 1.5213 -DE/DX = 0.0 ! ! R2 R(28,31) 1.5247 -DE/DX = 0.0 ! ! R3 R(31,32) 1.3987 -DE/DX = 0.0 ! ! R4 R(31,33) 1.3987 -DE/DX = 0.0 ! ! R5 R(32,34) 1.3955 -DE/DX = 0.0001 ! ! R6 R(32,35) 1.0872 -DE/DX = 0.0 ! ! R7 R(33,36) 1.3953 -DE/DX = 0.0 ! ! R8 R(33,37) 1.0871 -DE/DX = 0.0 ! ! R9 R(33,40) 2.1487 -DE/DX = 0.0 ! ! R10 R(34,38) 1.3985 -DE/DX = 0.0 ! ! R11 R(34,39) 1.087 -DE/DX = 0.0 ! ! R12 R(36,38) 1.3981 -DE/DX = 0.0 ! ! R13 R(36,40) 1.0871 -DE/DX = 0.0 ! ! A1 A(28,31,32) 119.7303 -DE/DX = 0.0 ! ! A2 A(28,31,33) 119.9753 -DE/DX = 0.0 ! ! A3 A(32,31,33) 119.3644 -DE/DX = 0.0 ! ! A4 A(31,32,34) 120.2805 -DE/DX = 0.0 ! ! A5 A(31,32,35) 120.2699 -DE/DX = 0.0 ! ! A6 A(34,32,35) 119.3264 -DE/DX = 0.0 ! ! A7 A(31,33,36) 120.1534 -DE/DX = 0.0 ! ! A8 A(31,33,37) 120.4271 -DE/DX = 0.0 ! ! A9 A(36,33,37) 119.277 -DE/DX = 0.0 ! ! A10 A(32,34,38) 120.0482 -DE/DX = 0.0 ! ! A11 A(32,34,39) 119.3032 -DE/DX = 0.0 ! ! A12 A(38,34,39) 120.5087 -DE/DX = 0.0 ! ! A13 A(33,36,38) 120.1942 -DE/DX = 0.0 ! ! A14 A(33,36,40) 119.3813 -DE/DX = 0.0 ! ! A15 A(38,36,40) 120.2942 -DE/DX = 0.0 ! ! A16 A(1,38,34) 120.1288 -DE/DX = 0.0 ! ! A17 A(1,38,36) 119.8131 -DE/DX = 0.0 ! ! A18 A(34,38,36) 119.4753 -DE/DX = 0.0 ! ! D1 D(28,31,32,34) -163.4819 -DE/DX = 0.0 ! ! D2 D(28,31,32,35) 12.4559 -DE/DX = 0.0 ! ! D3 D(33,31,32,34) 5.4823 -DE/DX = 0.0 ! ! D4 D(33,31,32,35) -178.5799 -DE/DX = 0.0 ! ! D5 D(28,31,33,36) 163.4491 -DE/DX = 0.0 ! ! D6 D(28,31,33,37) -12.1804 -DE/DX = 0.0 ! ! D7 D(32,31,33,36) -5.4876 -DE/DX = 0.0 ! ! D8 D(32,31,33,37) 178.8829 -DE/DX = 0.0 ! ! D9 D(31,32,34,38) 0.158 -DE/DX = 0.0 ! ! D10 D(31,32,34,39) 175.8814 -DE/DX = 0.0 ! ! D11 D(35,32,34,38) -175.818 -DE/DX = 0.0 ! ! D12 D(35,32,34,39) -0.0946 -DE/DX = 0.0 ! ! D13 D(31,33,36,38) -0.1421 -DE/DX = 0.0 ! ! D14 D(31,33,36,40) -176.0047 -DE/DX = 0.0 ! ! D15 D(37,33,36,38) 175.5376 -DE/DX = 0.0 ! ! D16 D(37,33,36,40) -0.3251 -DE/DX = 0.0 ! ! D17 D(32,34,38,1) 165.4378 -DE/DX = 0.0 ! ! D18 D(32,34,38,36) -5.7948 -DE/DX = 0.0 ! ! D19 D(39,34,38,1) -10.2335 -DE/DX = 0.0 ! ! D20 D(39,34,38,36) 178.534 -DE/DX = 0.0 ! ! D21 D(33,36,38,1) -165.4696 -DE/DX = 0.0 ! ! D22 D(33,36,38,34) 5.791 -DE/DX = 0.0 ! ! D23 D(40,36,38,1) 10.355 -DE/DX = 0.0 ! ! 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IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 3 minutes 10.2 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian DV at Fri Sep 25 14:54:07 2009.