Entering Gaussian System, Link 0=g03 Input=b0007.gjf Output=b0007.log Initial command: l1.exe .\gxx.inp b0007.log /scrdir=.\ Entering Link 1 = l1.exe PID= 608. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 15-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 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=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------- Cyclopentanol ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81553 0.17347 -0.57941 C -0.82469 0.28943 0.97074 C 0.66421 0.28402 1.426 C 1.47977 -0.048 0.15614 C 0.62556 0.54472 -0.97748 H -1.55562 0.82949 -1.04599 H -1.32971 1.20743 1.29116 H -1.39906 -0.54525 1.38664 H 0.9484 1.27771 1.79225 H 0.85469 -0.41914 2.24362 H 2.49937 0.34983 0.1861 H 1.57244 -1.13692 0.03059 H 0.73571 1.63798 -0.98546 H 0.87554 0.1739 -1.97662 O -1.17773 -1.1339 -1.03254 H -0.55587 -1.76561 -0.63779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815525 0.173465 -0.579414 2 6 0 -0.824692 0.289435 0.970737 3 6 0 0.664215 0.284018 1.426001 4 6 0 1.479765 -0.048001 0.156136 5 6 0 0.625562 0.544717 -0.977485 6 1 0 -1.555623 0.829490 -1.045987 7 1 0 -1.329705 1.207426 1.291160 8 1 0 -1.399062 -0.545254 1.386638 9 1 0 0.948399 1.277712 1.792245 10 1 0 0.854690 -0.419144 2.243618 11 1 0 2.499368 0.349825 0.186101 12 1 0 1.572440 -1.136921 0.030593 13 1 0 0.735705 1.637979 -0.985462 14 1 0 0.875538 0.173899 -1.976622 15 8 0 -1.177729 -1.133901 -1.032543 16 1 0 -0.555871 -1.765613 -0.637791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554509 0.000000 3 C 2.494703 1.556964 0.000000 4 C 2.420421 2.467379 1.545289 0.000000 5 C 1.540461 2.442124 2.417892 1.538204 0.000000 6 H 1.093528 2.212034 3.366890 3.380632 2.200763 7 H 2.198295 1.095636 2.201496 3.279863 3.067410 8 H 2.173115 1.095254 2.224040 3.170022 3.297911 9 H 3.155242 2.189844 1.096505 2.171801 2.883211 10 H 3.333214 2.223204 1.095087 2.210441 3.370020 11 H 3.406704 3.415944 2.215732 1.094876 2.214286 12 H 2.791343 2.943569 2.188859 1.100044 2.177315 13 H 2.171634 2.842556 2.766492 2.167810 1.098825 14 H 2.193601 3.404563 3.410957 2.227776 1.094655 15 O 1.430288 2.482670 3.383444 3.107155 2.464275 16 H 1.957257 2.623519 3.154178 2.779268 2.617022 6 7 8 9 10 6 H 0.000000 7 H 2.378263 0.000000 8 H 2.798589 1.756649 0.000000 9 H 3.811377 2.333621 2.999716 0.000000 10 H 4.264997 2.885220 2.414481 1.758363 0.000000 11 H 4.265100 4.076572 4.176148 2.417887 2.744022 12 H 3.848450 3.937948 3.319450 3.053408 2.434718 13 H 2.430536 3.103918 3.866601 2.809037 3.830519 14 H 2.684478 4.075496 4.123408 3.927858 4.261756 15 O 1.999471 3.302197 2.499586 4.279688 3.921076 16 H 2.810816 3.627483 2.509693 4.174894 3.479251 11 12 13 14 15 11 H 0.000000 12 H 1.758918 0.000000 13 H 2.478388 3.071247 0.000000 14 H 2.710193 2.496563 1.773550 0.000000 15 O 4.148202 2.948507 3.368496 2.611040 0.000000 16 H 3.806359 2.317692 3.656978 2.757373 0.970359 16 16 H 0.000000 Stoichiometry C5H10O Framework group C1[X(C5H10O)] Deg. of freedom 42 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 0 0.889044 0.107552 0.478460 2 6 0 -0.114000 1.274942 0.260281 3 6 0 -1.457330 0.628967 -0.189519 4 6 0 -1.135626 -0.864115 -0.424320 5 6 0 -0.003746 -1.143780 0.579029 6 1 0 1.501078 0.252052 1.373077 7 1 0 -0.245960 1.854248 1.180829 8 1 0 0.297441 1.962817 -0.486127 9 1 0 -2.203464 0.719890 0.608818 10 1 0 -1.883750 1.111371 -1.075334 11 1 0 -2.005590 -1.515448 -0.291345 12 1 0 -0.778585 -1.025068 -1.452285 13 1 0 -0.422657 -1.217210 1.592211 14 1 0 0.562693 -2.059481 0.381780 15 8 0 1.844362 0.001691 -0.580730 16 1 0 1.353845 -0.118096 -1.409368 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3241550 3.3622218 2.6576372 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.680050095429 0.203244220463 0.904159116274 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.680050095429 0.203244220463 0.904159116274 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.680050095429 0.203244220463 0.904159116274 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.680050095429 0.203244220463 0.904159116274 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.215429273545 2.409291016798 0.491859280710 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.215429273545 2.409291016798 0.491859280710 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.215429273545 2.409291016798 0.491859280710 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.215429273545 2.409291016798 0.491859280710 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.753954436779 1.188574983438 -0.358138835417 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.753954436779 1.188574983438 -0.358138835417 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.753954436779 1.188574983438 -0.358138835417 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.753954436779 1.188574983438 -0.358138835417 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.146022262783 -1.632940064195 -0.801848371408 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.146022262783 -1.632940064195 -0.801848371408 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.146022262783 -1.632940064195 -0.801848371408 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.146022262783 -1.632940064195 -0.801848371408 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.007079537459 -2.161430903902 1.094205664281 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -0.007079537459 -2.161430903902 1.094205664281 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -0.007079537459 -2.161430903902 1.094205664281 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.007079537459 -2.161430903902 1.094205664281 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 2.836626545894 0.476309765523 2.594739151740 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 2.836626545894 0.476309765523 2.594739151740 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -0.464797360419 3.504020760108 2.231442908786 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -0.464797360419 3.504020760108 2.231442908786 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.562081919447 3.709185879096 -0.918647802610 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.562081919447 3.709185879096 -0.918647802610 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -4.163942880225 1.360394038191 1.150498411064 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -4.163942880225 1.360394038191 1.150498411064 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -3.559770974585 2.100186196034 -2.032086961526 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -3.559770974585 2.100186196034 -2.032086961526 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -3.790014957477 -2.863780816381 -0.550562642132 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -3.790014957477 -2.863780816381 -0.550562642132 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -1.471312640470 -1.937097754900 -2.744420607964 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -1.471312640470 -1.937097754900 -2.744420607964 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -0.798705060644 -2.300192679389 3.008843560399 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -0.798705060644 -2.300192679389 3.008843560399 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 37 S 3 bf 92 - 92 1.063335784395 -3.891854532379 0.721458725632 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 38 S 1 bf 93 - 93 1.063335784395 -3.891854532379 0.721458725632 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 39 S 6 bf 94 - 94 3.485339485309 0.003195310142 -1.097420753164 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 40 SP 3 bf 95 - 98 3.485339485309 0.003195310142 -1.097420753164 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 41 SP 1 bf 99 - 102 3.485339485309 0.003195310142 -1.097420753164 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 42 D 1 bf 103 - 108 3.485339485309 0.003195310142 -1.097420753164 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 2.558396232436 -0.223168852649 -2.663319844711 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 2.558396232436 -0.223168852649 -2.663319844711 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.8275024138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (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) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -271.765231526 A.U. after 12 cycles Convg = 0.9306D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 20 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.36D-15 Conv= 1.00D-12. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 53.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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) (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) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13488 -10.22694 -10.18427 -10.18232 -10.17700 Alpha occ. eigenvalues -- -10.17676 -1.00801 -0.82163 -0.70792 -0.69769 Alpha occ. eigenvalues -- -0.57607 -0.57125 -0.49675 -0.47847 -0.44332 Alpha occ. eigenvalues -- -0.42366 -0.40045 -0.36073 -0.34591 -0.33883 Alpha occ. eigenvalues -- -0.33514 -0.32615 -0.30904 -0.25441 Alpha virt. eigenvalues -- 0.06343 0.09125 0.11306 0.14889 0.15311 Alpha virt. eigenvalues -- 0.17007 0.17300 0.17727 0.18424 0.18906 Alpha virt. eigenvalues -- 0.20741 0.22763 0.25521 0.25929 0.30115 Alpha virt. eigenvalues -- 0.32108 0.53003 0.55045 0.55672 0.57233 Alpha virt. eigenvalues -- 0.57818 0.60317 0.62976 0.64762 0.66628 Alpha virt. eigenvalues -- 0.67267 0.70207 0.76105 0.79036 0.82029 Alpha virt. eigenvalues -- 0.83609 0.85340 0.86230 0.87054 0.87993 Alpha virt. eigenvalues -- 0.89680 0.92780 0.93667 0.94529 0.95349 Alpha virt. eigenvalues -- 0.98201 1.03135 1.06897 1.14690 1.23114 Alpha virt. eigenvalues -- 1.24760 1.31356 1.35244 1.55008 1.57807 Alpha virt. eigenvalues -- 1.59352 1.67629 1.72675 1.77343 1.78546 Alpha virt. eigenvalues -- 1.80718 1.85453 1.87871 1.92684 1.96565 Alpha virt. eigenvalues -- 2.00182 2.02209 2.04177 2.07819 2.09307 Alpha virt. eigenvalues -- 2.17333 2.21581 2.27096 2.35561 2.36898 Alpha virt. eigenvalues -- 2.41127 2.45751 2.52225 2.54090 2.55625 Alpha virt. eigenvalues -- 2.61703 2.64787 2.66247 2.84093 2.88503 Alpha virt. eigenvalues -- 3.80630 4.14617 4.26899 4.36916 4.55167 Alpha virt. eigenvalues -- 4.65689 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.13488 -10.22694 -10.18427 -10.18232 -10.17700 1 1 C 1S 0.00001 0.99329 -0.00002 0.00000 -0.00197 2 2S 0.00019 0.05010 -0.00064 0.00012 -0.00053 3 2PX 0.00026 0.00010 0.00015 0.00005 0.00002 4 2PY -0.00003 -0.00012 0.00011 -0.00010 -0.00001 5 2PZ -0.00026 -0.00063 0.00010 -0.00002 0.00004 6 3S -0.00146 -0.02360 0.00305 -0.00175 0.00606 7 3PX -0.00144 0.00314 -0.00089 0.00102 -0.00173 8 3PY 0.00001 0.00020 -0.00033 0.00025 0.00175 9 3PZ 0.00089 0.00243 -0.00165 0.00014 -0.00054 10 4XX 0.00018 -0.00853 -0.00005 0.00003 -0.00028 11 4YY 0.00006 -0.00869 -0.00016 0.00003 -0.00035 12 4ZZ 0.00014 -0.00836 -0.00011 0.00002 -0.00018 13 4XY -0.00001 0.00004 0.00001 0.00000 0.00012 14 4XZ -0.00015 0.00003 0.00001 0.00002 -0.00002 15 4YZ 0.00001 0.00007 0.00002 0.00001 0.00004 16 2 C 1S 0.00001 0.00163 0.00044 0.01658 0.99287 17 2S 0.00010 -0.00062 0.00006 0.00040 0.05036 18 2PX 0.00001 0.00001 0.00002 0.00004 -0.00005 19 2PY -0.00002 -0.00008 0.00006 0.00000 -0.00003 20 2PZ 0.00002 0.00003 0.00007 0.00003 0.00002 21 3S -0.00028 0.00860 -0.00155 0.00623 -0.02059 22 3PX 0.00017 0.00173 -0.00015 -0.00201 0.00020 23 3PY 0.00033 -0.00317 0.00088 -0.00159 0.00194 24 3PZ -0.00026 -0.00045 0.00007 -0.00068 0.00021 25 4XX 0.00000 -0.00031 -0.00005 -0.00056 -0.00904 26 4YY -0.00003 -0.00025 -0.00001 -0.00035 -0.00899 27 4ZZ 0.00000 -0.00024 -0.00002 -0.00033 -0.00879 28 4XY 0.00003 0.00010 0.00002 -0.00009 0.00003 29 4XZ 0.00002 -0.00008 0.00004 -0.00010 -0.00009 30 4YZ 0.00001 0.00007 0.00000 -0.00004 0.00000 31 3 C 1S -0.00001 0.00003 0.04988 0.99168 -0.01691 32 2S -0.00004 0.00021 0.00212 0.05018 -0.00126 33 2PX -0.00002 -0.00013 0.00003 0.00005 -0.00005 34 2PY 0.00002 -0.00004 0.00004 -0.00009 -0.00001 35 2PZ 0.00000 -0.00001 0.00005 0.00009 0.00000 36 3S 0.00012 -0.00304 0.00537 -0.02071 0.00639 37 3PX 0.00009 -0.00123 0.00092 -0.00181 0.00229 38 3PY 0.00003 0.00086 -0.00242 0.00111 0.00055 39 3PZ 0.00012 0.00000 -0.00048 -0.00071 0.00067 40 4XX -0.00001 0.00001 -0.00060 -0.00895 -0.00022 41 4YY -0.00003 0.00003 -0.00087 -0.00893 -0.00010 42 4ZZ -0.00002 0.00000 -0.00057 -0.00873 -0.00004 43 4XY 0.00000 0.00002 0.00003 -0.00003 -0.00013 44 4XZ 0.00001 0.00002 -0.00002 -0.00005 -0.00009 45 4YZ 0.00001 0.00000 -0.00006 -0.00008 -0.00006 46 4 C 1S -0.00001 -0.00026 0.99173 -0.05014 0.00054 47 2S -0.00007 -0.00063 0.05025 -0.00284 0.00000 48 2PX -0.00001 -0.00025 0.00020 -0.00005 0.00003 49 2PY -0.00004 -0.00004 0.00010 -0.00004 -0.00011 50 2PZ -0.00001 -0.00002 -0.00003 -0.00003 0.00002 51 3S 0.00029 0.00236 -0.02020 0.00613 -0.00102 52 3PX 0.00027 0.00121 -0.00144 -0.00029 0.00000 53 3PY 0.00023 0.00153 -0.00173 0.00242 -0.00037 54 3PZ 0.00024 -0.00012 -0.00080 0.00027 -0.00037 55 4XX 0.00001 -0.00011 -0.00882 0.00026 0.00005 56 4YY -0.00002 -0.00008 -0.00896 0.00005 0.00002 57 4ZZ -0.00001 -0.00018 -0.00883 0.00029 -0.00004 58 4XY 0.00001 0.00010 0.00009 0.00007 0.00002 59 4XZ 0.00001 0.00004 -0.00012 -0.00003 0.00001 60 4YZ 0.00001 0.00003 -0.00003 -0.00004 0.00001 61 5 C 1S 0.00002 0.00189 0.01357 -0.00163 -0.00913 62 2S 0.00016 -0.00032 0.00053 -0.00043 -0.00059 63 2PX 0.00001 0.00013 -0.00006 0.00015 -0.00005 64 2PY 0.00004 0.00006 -0.00006 -0.00004 -0.00012 65 2PZ -0.00001 0.00005 0.00005 0.00001 -0.00005 66 3S -0.00062 0.00600 0.00381 0.00100 -0.00006 67 3PX 0.00020 0.00172 -0.00193 -0.00023 -0.00034 68 3PY -0.00055 0.00233 0.00005 0.00089 0.00016 69 3PZ 0.00007 -0.00040 -0.00128 0.00030 0.00028 70 4XX 0.00002 -0.00024 -0.00041 -0.00004 0.00008 71 4YY -0.00002 -0.00027 -0.00030 0.00004 0.00012 72 4ZZ 0.00000 -0.00018 -0.00033 -0.00007 0.00003 73 4XY -0.00002 -0.00007 -0.00002 -0.00005 -0.00003 74 4XZ 0.00002 -0.00008 -0.00015 0.00002 0.00001 75 4YZ 0.00001 -0.00002 0.00009 -0.00001 -0.00001 76 6 H 1S 0.00011 -0.00002 -0.00001 0.00002 -0.00021 77 2S 0.00012 0.00213 0.00068 -0.00010 -0.00013 78 7 H 1S 0.00002 -0.00026 0.00004 -0.00025 0.00005 79 2S 0.00003 0.00015 0.00003 -0.00005 0.00284 80 8 H 1S 0.00002 -0.00037 0.00005 -0.00026 0.00007 81 2S -0.00024 -0.00025 -0.00017 0.00001 0.00279 82 9 H 1S -0.00002 0.00011 -0.00024 0.00012 -0.00025 83 2S -0.00001 -0.00012 0.00024 0.00298 -0.00010 84 10 H 1S 0.00000 0.00011 -0.00024 0.00001 -0.00023 85 2S 0.00004 -0.00010 -0.00003 0.00253 -0.00014 86 11 H 1S 0.00001 0.00000 -0.00004 -0.00016 0.00001 87 2S 0.00012 0.00087 0.00228 -0.00017 0.00016 88 12 H 1S -0.00006 -0.00023 0.00013 -0.00025 0.00003 89 2S 0.00027 -0.00040 0.00306 -0.00018 -0.00018 90 13 H 1S 0.00005 -0.00021 -0.00019 -0.00013 -0.00005 91 2S -0.00006 0.00003 0.00009 -0.00027 -0.00020 92 14 H 1S 0.00003 -0.00023 -0.00014 0.00000 0.00003 93 2S -0.00025 -0.00005 -0.00005 0.00048 0.00031 94 15 O 1S 0.99277 -0.00022 0.00007 0.00002 -0.00002 95 2S 0.02591 -0.00071 0.00032 0.00007 -0.00007 96 2PX -0.00096 0.00014 -0.00002 -0.00002 0.00007 97 2PY -0.00007 -0.00001 -0.00001 0.00002 -0.00002 98 2PZ -0.00025 -0.00010 0.00002 0.00002 -0.00004 99 3S 0.01201 0.00527 -0.00183 -0.00023 -0.00023 100 3PX -0.00031 -0.00133 0.00065 -0.00001 0.00002 101 3PY 0.00006 0.00003 0.00006 -0.00009 -0.00008 102 3PZ 0.00051 0.00057 -0.00029 -0.00006 -0.00003 103 4XX -0.00808 -0.00051 0.00010 0.00007 -0.00004 104 4YY -0.00801 -0.00041 0.00020 0.00007 -0.00008 105 4ZZ -0.00804 -0.00083 0.00021 0.00005 -0.00006 106 4XY 0.00000 0.00006 -0.00002 0.00003 -0.00009 107 4XZ 0.00001 0.00038 0.00004 -0.00001 0.00000 108 4YZ 0.00000 -0.00005 0.00001 -0.00001 -0.00004 109 16 H 1S 0.00040 -0.00013 0.00005 0.00001 -0.00009 110 2S -0.00119 0.00016 0.00003 -0.00002 0.00014 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17676 -1.00801 -0.82163 -0.70792 -0.69769 1 1 C 1S -0.00218 -0.07648 -0.06707 -0.01081 -0.12195 2 2S -0.00038 0.14659 0.12688 0.02216 0.24490 3 2PX -0.00006 0.05763 -0.08193 -0.00630 -0.02195 4 2PY 0.00003 -0.00911 -0.00494 0.11509 -0.00483 5 2PZ 0.00000 -0.07903 0.01905 -0.00855 0.05145 6 3S 0.00544 0.04883 0.10500 0.01574 0.21202 7 3PX -0.00141 -0.00400 -0.02420 -0.00188 -0.02161 8 3PY -0.00189 -0.00049 -0.00070 0.02109 0.00024 9 3PZ 0.00041 0.00604 -0.00116 0.00137 0.01846 10 4XX -0.00019 0.00275 0.00161 0.00089 -0.00227 11 4YY -0.00033 -0.00894 0.00275 -0.00116 -0.00089 12 4ZZ -0.00013 0.00919 -0.00790 -0.00020 -0.00627 13 4XY -0.00011 -0.00114 0.00132 -0.01188 0.00168 14 4XZ 0.00002 -0.01363 0.00710 0.00189 0.00557 15 4YZ 0.00001 0.00244 -0.00114 -0.00176 -0.00055 16 2 C 1S 0.00911 -0.01768 -0.08886 -0.13241 -0.04211 17 2S 0.00033 0.03050 0.16722 0.25412 0.08320 18 2PX -0.00001 0.01498 -0.02014 -0.01705 0.08734 19 2PY 0.00004 -0.01583 -0.04717 0.01632 -0.01940 20 2PZ -0.00010 -0.00324 -0.00418 -0.00591 0.03739 21 3S -0.00049 0.02571 0.11881 0.23513 0.06555 22 3PX 0.00003 0.00465 -0.00543 -0.00201 0.02048 23 3PY 0.00020 -0.00663 -0.00266 0.00225 0.00445 24 3PZ 0.00041 -0.00651 0.00095 -0.00274 0.00999 25 4XX -0.00012 0.00193 0.00010 -0.00097 -0.00459 26 4YY -0.00001 0.00214 0.00273 -0.00295 0.00371 27 4ZZ -0.00013 -0.00102 -0.00224 0.00117 0.00002 28 4XY 0.00002 -0.00307 0.00229 0.00268 -0.00889 29 4XZ 0.00001 -0.00044 0.00160 -0.00135 -0.00180 30 4YZ -0.00002 0.00018 0.00076 0.00093 -0.00307 31 3 C 1S 0.00066 -0.00618 -0.10221 -0.07086 0.10295 32 2S -0.00030 0.01183 0.19080 0.13699 -0.20050 33 2PX 0.00001 0.00597 0.04320 0.03286 0.03747 34 2PY 0.00010 -0.00141 -0.03146 0.08032 0.04277 35 2PZ -0.00009 0.00112 0.01067 0.01952 0.02379 36 3S 0.00088 -0.00302 0.14915 0.12145 -0.17452 37 3PX 0.00018 -0.00327 0.00961 0.00696 0.01397 38 3PY -0.00036 0.00377 -0.00685 0.01940 0.00719 39 3PZ 0.00071 0.00007 0.00411 0.00387 0.00725 40 4XX -0.00004 0.00037 0.00187 0.00568 0.00579 41 4YY -0.00005 -0.00017 0.00146 -0.00838 -0.00220 42 4ZZ -0.00009 -0.00037 -0.00272 0.00111 -0.00092 43 4XY -0.00007 0.00025 -0.00220 0.00565 0.00376 44 4XZ 0.00006 0.00034 0.00160 0.00251 0.00307 45 4YZ -0.00005 0.00019 0.00002 -0.00032 0.00076 46 4 C 1S -0.01385 -0.00835 -0.10639 0.08157 0.09143 47 2S -0.00092 0.01170 0.19907 -0.15754 -0.17677 48 2PX -0.00002 0.00616 0.02909 -0.04246 0.05454 49 2PY 0.00000 0.00225 0.03836 0.06330 -0.04199 50 2PZ -0.00004 0.00262 0.03076 -0.02411 0.02950 51 3S 0.00506 0.01732 0.15475 -0.14128 -0.16176 52 3PX 0.00182 0.00953 0.00646 -0.01174 0.01079 53 3PY -0.00055 0.00967 0.00595 0.01485 -0.01313 54 3PZ 0.00136 0.00499 0.00247 -0.00367 0.00717 55 4XX -0.00013 0.00033 -0.00016 -0.00379 0.00479 56 4YY -0.00006 -0.00057 0.00144 0.00927 -0.00461 57 4ZZ -0.00010 -0.00059 -0.00100 -0.00299 0.00291 58 4XY 0.00006 0.00025 0.00126 -0.00132 -0.00046 59 4XZ -0.00018 0.00070 0.00275 -0.00349 0.00627 60 4YZ 0.00003 0.00018 0.00213 0.00219 -0.00198 61 5 C 1S 0.99291 -0.01844 -0.09667 0.11697 -0.06353 62 2S 0.05042 0.03366 0.18115 -0.22479 0.12412 63 2PX -0.00014 0.01429 -0.02499 0.02365 0.07726 64 2PY 0.00017 0.01673 0.04453 0.02331 0.03728 65 2PZ 0.00000 -0.00803 -0.02426 0.01916 0.04163 66 3S -0.02020 0.01517 0.13355 -0.20650 0.10852 67 3PX 0.00048 0.00663 -0.00718 0.00423 0.01671 68 3PY -0.00200 -0.00091 0.00562 0.00508 0.00324 69 3PZ 0.00076 -0.00267 0.00067 0.00215 0.01396 70 4XX -0.00896 0.00149 -0.00069 0.00049 -0.00377 71 4YY -0.00893 0.00235 0.00129 0.00437 0.00579 72 4ZZ -0.00890 -0.00073 -0.00063 -0.00158 -0.00361 73 4XY -0.00011 0.00297 -0.00203 0.00372 0.00554 74 4XZ -0.00011 -0.00117 0.00269 -0.00048 -0.00605 75 4YZ 0.00005 -0.00115 -0.00218 0.00015 0.00150 76 6 H 1S -0.00022 0.02671 0.02932 0.00902 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-0.01622 0.10738 82 9 H 1S 0.00000 -0.00001 -0.00004 -0.00155 0.00000 83 2S 0.00000 -0.00018 -0.00161 -0.00704 0.00036 84 10 H 1S 0.00000 0.00000 0.00000 0.00030 -0.00002 85 2S 0.00000 -0.00011 0.00031 0.00274 -0.00111 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00016 0.00000 -0.00014 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00001 0.00000 -0.00014 0.00002 90 13 H 1S -0.00001 -0.00068 0.00000 -0.00001 0.00000 91 2S -0.00055 -0.00180 -0.00002 -0.00028 0.00000 92 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2S -0.00008 -0.00005 0.00000 -0.00018 0.00000 94 15 O 1S 0.00000 0.00021 0.00000 0.00000 0.00000 95 2S -0.00010 -0.00291 0.00000 0.00002 0.00000 96 2PX 0.00002 0.00046 0.00000 0.00014 -0.00001 97 2PY -0.00001 -0.00009 0.00000 0.00013 -0.00001 98 2PZ -0.00026 -0.00454 0.00000 0.00001 0.00000 99 3S -0.00403 -0.01923 0.00001 0.00017 -0.00024 100 3PX 0.00042 0.00184 0.00003 0.00143 -0.00052 101 3PY -0.00010 -0.00030 0.00002 0.00134 -0.00046 102 3PZ -0.00363 -0.01249 0.00001 0.00013 -0.00001 103 4XX 0.00000 0.00004 0.00000 0.00002 0.00000 104 4YY 0.00000 0.00006 0.00000 -0.00001 0.00000 105 4ZZ 0.00030 0.00151 0.00000 0.00000 0.00000 106 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XZ -0.00001 -0.00010 0.00000 0.00000 0.00000 108 4YZ 0.00001 0.00002 0.00000 -0.00001 0.00000 109 16 H 1S 0.00000 0.00088 0.00000 0.00001 0.00000 110 2S 0.00090 0.00635 -0.00001 -0.00008 0.00034 81 82 83 84 85 81 2S 0.14938 82 9 H 1S 0.00033 0.21494 83 2S 0.00327 0.11306 0.15455 84 10 H 1S -0.00119 -0.00049 -0.00750 0.21444 85 2S -0.00529 -0.00729 -0.02144 0.11199 0.15037 86 11 H 1S 0.00000 -0.00002 -0.00108 0.00000 0.00015 87 2S -0.00010 -0.00098 -0.00483 0.00017 0.00156 88 12 H 1S 0.00001 0.00000 0.00041 -0.00002 -0.00096 89 2S 0.00011 0.00041 0.00465 -0.00107 -0.00489 90 13 H 1S 0.00000 0.00000 0.00017 0.00000 0.00000 91 2S -0.00014 0.00019 0.00247 0.00000 -0.00004 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S -0.00022 0.00000 -0.00009 0.00000 -0.00016 94 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S -0.00003 0.00000 0.00000 0.00000 0.00000 96 2PX -0.00073 0.00000 0.00000 0.00000 0.00000 97 2PY 0.00115 0.00000 0.00000 0.00000 0.00000 98 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 99 3S -0.00051 0.00000 -0.00001 0.00000 0.00006 100 3PX -0.00365 0.00000 -0.00002 0.00000 -0.00004 101 3PY 0.00669 0.00000 -0.00001 0.00000 -0.00001 102 3PZ -0.00013 0.00000 0.00000 0.00000 0.00000 103 4XX -0.00015 0.00000 0.00000 0.00000 0.00000 104 4YY 0.00005 0.00000 0.00000 0.00000 0.00000 105 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 106 4XY 0.00008 0.00000 0.00000 0.00000 0.00000 107 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S -0.00005 0.00000 0.00000 0.00000 -0.00001 110 2S 0.00140 0.00000 0.00003 -0.00001 -0.00026 86 87 88 89 90 86 11 H 1S 0.21388 87 2S 0.11026 0.14657 88 12 H 1S -0.00049 -0.00679 0.21575 89 2S -0.00806 -0.02205 0.11717 0.17204 90 13 H 1S -0.00001 -0.00080 0.00000 0.00045 0.21437 91 2S -0.00091 -0.00438 0.00041 0.00538 0.11552 92 14 H 1S 0.00000 0.00006 -0.00001 -0.00080 -0.00046 93 2S 0.00003 0.00068 -0.00067 -0.00314 -0.00601 94 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 96 2PX 0.00000 0.00000 0.00000 0.00020 0.00000 97 2PY 0.00000 0.00000 0.00000 0.00016 0.00000 98 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 99 3S 0.00000 0.00001 0.00000 -0.00042 0.00001 100 3PX 0.00000 0.00005 -0.00007 0.00149 0.00003 101 3PY 0.00000 -0.00002 0.00000 0.00122 0.00001 102 3PZ 0.00000 0.00000 -0.00003 -0.00040 0.00002 103 4XX 0.00000 0.00000 0.00000 0.00005 0.00000 104 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 106 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 107 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 -0.00001 0.00058 0.00000 110 2S -0.00001 -0.00016 0.00066 0.00408 0.00000 91 92 93 94 95 91 2S 0.16908 92 14 H 1S -0.00729 0.21301 93 2S -0.01661 0.10696 0.14667 94 15 O 1S 0.00000 0.00000 -0.00001 2.07510 95 2S 0.00001 0.00000 0.00011 -0.04139 0.50456 96 2PX 0.00011 0.00000 -0.00050 0.00000 0.00000 97 2PY 0.00009 0.00000 0.00069 0.00000 0.00000 98 2PZ 0.00007 0.00000 -0.00004 0.00000 0.00000 99 3S 0.00021 -0.00012 0.00077 -0.03984 0.43823 100 3PX 0.00130 -0.00018 -0.00271 0.00000 0.00000 101 3PY 0.00101 -0.00030 0.00440 0.00000 0.00000 102 3PZ 0.00082 -0.00012 -0.00033 0.00000 0.00000 103 4XX 0.00002 0.00000 -0.00012 -0.00042 -0.00403 104 4YY 0.00000 0.00000 0.00007 -0.00038 -0.00560 105 4ZZ -0.00001 0.00000 -0.00001 -0.00071 0.00620 106 4XY 0.00001 0.00000 0.00002 0.00000 0.00000 107 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 109 16 H 1S 0.00001 0.00000 -0.00014 -0.00105 0.01779 110 2S 0.00007 0.00004 -0.00039 0.00127 -0.01683 96 97 98 99 100 96 2PX 0.65363 97 2PY 0.00000 0.82818 98 2PZ 0.00000 0.00000 0.53526 99 3S 0.00000 0.00000 0.00000 0.71714 100 3PX 0.22006 0.00000 0.00000 0.00000 0.29624 101 3PY 0.00000 0.31100 0.00000 0.00000 0.00000 102 3PZ 0.00000 0.00000 0.13999 0.00000 0.00000 103 4XX 0.00000 0.00000 0.00000 -0.01451 0.00000 104 4YY 0.00000 0.00000 0.00000 -0.00661 0.00000 105 4ZZ 0.00000 0.00000 0.00000 0.00683 0.00000 106 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.02434 0.00134 0.06366 0.00621 0.03419 110 2S 0.00704 0.00048 0.02072 -0.06322 0.01624 101 102 103 104 105 101 3PY 0.46644 102 3PZ 0.00000 0.14778 103 4XX 0.00000 0.00000 0.00369 104 4YY 0.00000 0.00000 -0.00011 0.00048 105 4ZZ 0.00000 0.00000 0.00000 -0.00006 0.00136 106 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.00146 0.06579 0.00302 -0.00077 0.00482 110 2S 0.00088 0.03395 0.00258 -0.00021 0.00260 106 107 108 109 110 106 4XY 0.00175 107 4XZ 0.00000 0.00223 108 4YZ 0.00000 0.00000 0.00026 109 16 H 1S 0.00013 0.00548 0.00021 0.19938 110 2S 0.00001 0.00058 0.00002 0.06864 0.07539 Gross orbital populations: 1 1 1 C 1S 1.99246 2 2S 0.69403 3 2PX 0.67633 4 2PY 0.69966 5 2PZ 0.63925 6 3S 0.50140 7 3PX 0.18231 8 3PY 0.20958 9 3PZ 0.21866 10 4XX 0.00031 11 4YY -0.00690 12 4ZZ 0.00479 13 4XY 0.01699 14 4XZ 0.02181 15 4YZ 0.00803 16 2 C 1S 1.99215 17 2S 0.68103 18 2PX 0.68321 19 2PY 0.70381 20 2PZ 0.71440 21 3S 0.60230 22 3PX 0.26912 23 3PY 0.28676 24 3PZ 0.34244 25 4XX -0.00560 26 4YY 0.00003 27 4ZZ 0.00427 28 4XY 0.00942 29 4XZ 0.00567 30 4YZ 0.01068 31 3 C 1S 1.99214 32 2S 0.67992 33 2PX 0.69849 34 2PY 0.68101 35 2PZ 0.71547 36 3S 0.59636 37 3PX 0.29143 38 3PY 0.26099 39 3PZ 0.33336 40 4XX -0.00003 41 4YY -0.00414 42 4ZZ 0.00407 43 4XY 0.00703 44 4XZ 0.01164 45 4YZ 0.00649 46 4 C 1S 1.99218 47 2S 0.68013 48 2PX 0.70307 49 2PY 0.69168 50 2PZ 0.70197 51 3S 0.60497 52 3PX 0.30952 53 3PY 0.27657 54 3PZ 0.29791 55 4XX 0.00092 56 4YY -0.00169 57 4ZZ 0.00468 58 4XY 0.01031 59 4XZ 0.00726 60 4YZ 0.00407 61 5 C 1S 1.99216 62 2S 0.68196 63 2PX 0.69837 64 2PY 0.70731 65 2PZ 0.70143 66 3S 0.60046 67 3PX 0.28461 68 3PY 0.29026 69 3PZ 0.29848 70 4XX -0.00530 71 4YY 0.00369 72 4ZZ 0.00453 73 4XY 0.01134 74 4XZ 0.00866 75 4YZ 0.00251 76 6 H 1S 0.54008 77 2S 0.32593 78 7 H 1S 0.52996 79 2S 0.32894 80 8 H 1S 0.52756 81 2S 0.32532 82 9 H 1S 0.53138 83 2S 0.32862 84 10 H 1S 0.53067 85 2S 0.33162 86 11 H 1S 0.52961 87 2S 0.32878 88 12 H 1S 0.53265 89 2S 0.34435 90 13 H 1S 0.52957 91 2S 0.33794 92 14 H 1S 0.52781 93 2S 0.32537 94 15 O 1S 1.99244 95 2S 0.90173 96 2PX 0.95402 97 2PY 1.14684 98 2PZ 0.81436 99 3S 0.98850 100 3PX 0.60811 101 3PY 0.76858 102 3PZ 0.43060 103 4XX -0.00065 104 4YY -0.01352 105 4ZZ 0.02125 106 4XY 0.00332 107 4XZ 0.01305 108 4YZ 0.00151 109 16 H 1S 0.48195 110 2S 0.13512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.722001 0.362651 -0.057830 -0.046031 0.364915 0.385217 2 C 0.362651 5.168909 0.361923 -0.082419 -0.077377 -0.047683 3 C -0.057830 0.361923 5.035521 0.382621 -0.072719 0.005447 4 C -0.046031 -0.082419 0.382621 5.043979 0.359617 0.006083 5 C 0.364915 -0.077377 -0.072719 0.359617 5.159956 -0.048341 6 H 0.385217 -0.047683 0.005447 0.006083 -0.048341 0.605952 7 H -0.023579 0.351397 -0.030394 0.004027 0.003943 -0.004186 8 H -0.034787 0.362670 -0.032099 0.003084 0.005621 0.001928 9 H 0.000182 -0.031829 0.375374 -0.037884 0.000427 -0.000190 10 H 0.003573 -0.030978 0.372219 -0.030070 0.005403 -0.000119 11 H 0.004769 0.005131 -0.030257 0.373847 -0.027784 -0.000168 12 H -0.003061 0.001068 -0.039473 0.370245 -0.044176 0.000009 13 H -0.028244 0.002687 -0.002156 -0.038004 0.345901 -0.003055 14 H -0.031561 0.006614 0.005255 -0.031164 0.364320 -0.000125 15 O 0.277417 -0.049286 0.000082 0.000018 -0.051725 -0.042898 16 H -0.036926 -0.003794 0.000719 0.005589 -0.007513 0.008132 7 8 9 10 11 12 1 C -0.023579 -0.034787 0.000182 0.003573 0.004769 -0.003061 2 C 0.351397 0.362670 -0.031829 -0.030978 0.005131 0.001068 3 C -0.030394 -0.032099 0.375374 0.372219 -0.030257 -0.039473 4 C 0.004027 0.003084 -0.037884 -0.030070 0.373847 0.370245 5 C 0.003943 0.005621 0.000427 0.005403 -0.027784 -0.044176 6 H -0.004186 0.001928 -0.000190 -0.000119 -0.000168 0.000009 7 H 0.591938 -0.029934 -0.010236 0.003349 -0.000151 -0.000143 8 H -0.029934 0.577158 0.003963 -0.007615 -0.000108 0.000144 9 H -0.010236 0.003963 0.595619 -0.036722 -0.006908 0.005470 10 H 0.003349 -0.007615 -0.036722 0.588792 0.001884 -0.006936 11 H -0.000151 -0.000108 -0.006908 0.001884 0.580984 -0.037383 12 H -0.000143 0.000144 0.005470 -0.006936 -0.037383 0.622129 13 H -0.000305 -0.000141 0.002836 -0.000036 -0.006103 0.006235 14 H -0.000184 -0.000225 -0.000093 -0.000170 0.000767 -0.004611 15 O 0.003445 0.001530 -0.000041 0.000008 0.000043 0.002159 16 H -0.000081 0.001697 0.000034 -0.000288 -0.000166 0.005314 13 14 15 16 1 C -0.028244 -0.031561 0.277417 -0.036926 2 C 0.002687 0.006614 -0.049286 -0.003794 3 C -0.002156 0.005255 0.000082 0.000719 4 C -0.038004 -0.031164 0.000018 0.005589 5 C 0.345901 0.364320 -0.051725 -0.007513 6 H -0.003055 -0.000125 -0.042898 0.008132 7 H -0.000305 -0.000184 0.003445 -0.000081 8 H -0.000141 -0.000225 0.001530 0.001697 9 H 0.002836 -0.000093 -0.000041 0.000034 10 H -0.000036 -0.000170 0.000008 -0.000288 11 H -0.006103 0.000767 0.000043 -0.000166 12 H 0.006235 -0.004611 0.002159 0.005314 13 H 0.614491 -0.030365 0.003691 0.000081 14 H -0.030365 0.573596 0.001611 -0.000485 15 O 0.003691 0.001611 8.251371 0.232714 16 H 0.000081 -0.000485 0.232714 0.412044 Mulliken atomic charges: 1 1 C 0.141293 2 C -0.299683 3 C -0.274232 4 C -0.283536 5 C -0.280466 6 H 0.133998 7 H 0.141095 8 H 0.147115 9 H 0.139998 10 H 0.137707 11 H 0.141603 12 H 0.123008 13 H 0.132487 14 H 0.146819 15 O -0.630138 16 H 0.382929 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.275291 2 C -0.011472 3 C 0.003473 4 C -0.018924 5 C -0.001160 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.247208 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.507117 2 C 0.016370 3 C 0.101921 4 C 0.099164 5 C 0.031965 6 H -0.063727 7 H -0.040211 8 H -0.032828 9 H -0.048701 10 H -0.045943 11 H -0.038634 12 H -0.058696 13 H -0.043911 14 H -0.031163 15 O -0.582016 16 H 0.229293 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.443390 2 C -0.056668 3 C 0.007277 4 C 0.001834 5 C -0.043109 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.352723 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 560.2628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7508 Y= -0.0621 Z= -0.1480 Tot= 1.7582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3420 YY= -38.1373 ZZ= -34.7823 XY= -0.0717 XZ= 0.2962 YZ= 0.3285 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5881 YY= 0.6166 ZZ= 3.9716 XY= -0.0717 XZ= 0.2962 YZ= 0.3285 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9615 YYY= -0.3635 ZZZ= -6.5266 XYY= 2.5069 XXY= -0.7907 XXZ= 2.5864 XZZ= 5.6446 YZZ= 0.5713 YYZ= -0.9332 XYZ= 0.7633 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.2318 YYYY= -246.0343 ZZZZ= -115.1623 XXXY= 1.6030 XXXZ= 1.6297 YYYX= -0.2505 YYYZ= -0.1161 ZZZX= -10.8522 ZZZY= 1.2487 XXYY= -100.5571 XXZZ= -75.2011 YYZZ= -61.0070 XXYZ= 0.5683 YYXZ= -1.6695 ZZXY= -1.3332 N-N= 2.558275024138D+02 E-N=-1.143464056257D+03 KE= 2.691999040691D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.13488 29.02845 2 (A)--O -10.22694 15.89113 3 (A)--O -10.18427 15.88515 4 (A)--O -10.18232 15.88570 5 (A)--O -10.17700 15.88467 6 (A)--O -10.17676 15.88429 7 (A)--O -1.00801 2.46558 8 (A)--O -0.82163 1.39719 9 (A)--O -0.70792 1.38767 10 (A)--O -0.69769 1.50902 11 (A)--O -0.57607 1.52956 12 (A)--O -0.57125 1.30349 13 (A)--O -0.49675 1.12987 14 (A)--O -0.47847 1.02764 15 (A)--O -0.44332 1.35211 16 (A)--O -0.42366 1.05073 17 (A)--O -0.40045 1.54685 18 (A)--O -0.36073 1.41191 19 (A)--O -0.34591 1.28045 20 (A)--O -0.33883 1.30577 21 (A)--O -0.33514 1.31753 22 (A)--O -0.32615 1.14111 23 (A)--O -0.30904 1.80240 24 (A)--O -0.25441 2.18169 25 (A)--V 0.06343 1.04921 26 (A)--V 0.09125 0.85829 27 (A)--V 0.11306 1.14467 28 (A)--V 0.14889 1.01751 29 (A)--V 0.15311 1.06962 30 (A)--V 0.17007 1.09654 31 (A)--V 0.17300 1.08315 32 (A)--V 0.17727 1.39009 33 (A)--V 0.18424 1.35491 34 (A)--V 0.18906 1.40005 35 (A)--V 0.20741 1.30775 36 (A)--V 0.22763 1.47514 37 (A)--V 0.25521 1.56928 38 (A)--V 0.25929 1.51097 39 (A)--V 0.30115 1.55755 40 (A)--V 0.32108 1.83324 41 (A)--V 0.53003 1.76952 42 (A)--V 0.55045 1.82593 43 (A)--V 0.55672 2.10946 44 (A)--V 0.57233 1.85014 45 (A)--V 0.57818 1.93720 46 (A)--V 0.60317 2.12443 47 (A)--V 0.62976 2.47984 48 (A)--V 0.64762 2.72476 49 (A)--V 0.66628 2.58917 50 (A)--V 0.67267 2.45299 51 (A)--V 0.70207 1.99064 52 (A)--V 0.76105 2.23569 53 (A)--V 0.79036 2.37091 54 (A)--V 0.82029 2.31422 55 (A)--V 0.83609 2.84073 56 (A)--V 0.85340 2.64999 57 (A)--V 0.86230 2.68345 58 (A)--V 0.87054 2.60451 59 (A)--V 0.87993 2.64748 60 (A)--V 0.89680 2.68085 61 (A)--V 0.92780 2.61747 62 (A)--V 0.93667 2.45446 63 (A)--V 0.94529 2.71087 64 (A)--V 0.95349 2.73133 65 (A)--V 0.98201 2.28904 66 (A)--V 1.03135 2.93638 67 (A)--V 1.06897 2.91466 68 (A)--V 1.14690 2.56820 69 (A)--V 1.23114 2.37247 70 (A)--V 1.24760 2.71884 71 (A)--V 1.31356 2.25344 72 (A)--V 1.35244 2.47323 73 (A)--V 1.55008 2.75161 74 (A)--V 1.57807 2.56013 75 (A)--V 1.59352 2.77558 76 (A)--V 1.67629 2.79480 77 (A)--V 1.72675 2.92294 78 (A)--V 1.77343 2.99929 79 (A)--V 1.78546 3.07968 80 (A)--V 1.80718 3.15997 81 (A)--V 1.85453 3.08476 82 (A)--V 1.87871 3.10473 83 (A)--V 1.92684 3.34643 84 (A)--V 1.96565 3.20608 85 (A)--V 2.00182 3.40650 86 (A)--V 2.02209 3.49786 87 (A)--V 2.04177 3.31252 88 (A)--V 2.07819 3.42845 89 (A)--V 2.09307 3.47517 90 (A)--V 2.17333 3.62126 91 (A)--V 2.21581 3.57442 92 (A)--V 2.27096 3.64704 93 (A)--V 2.35561 3.79182 94 (A)--V 2.36898 3.84126 95 (A)--V 2.41127 3.72964 96 (A)--V 2.45751 3.88802 97 (A)--V 2.52225 3.92914 98 (A)--V 2.54090 3.98876 99 (A)--V 2.55625 3.95759 100 (A)--V 2.61703 4.18972 101 (A)--V 2.64787 4.08919 102 (A)--V 2.66247 4.13594 103 (A)--V 2.84093 4.40227 104 (A)--V 2.88503 4.55382 105 (A)--V 3.80630 10.41000 106 (A)--V 4.14617 10.18523 107 (A)--V 4.26899 10.32394 108 (A)--V 4.36916 10.56194 109 (A)--V 4.55167 10.44855 110 (A)--V 4.65689 10.81559 Total kinetic energy from orbitals= 2.691999040691D+02 Exact polarizability: 54.675 0.053 53.007 0.523 0.448 52.299 Approx polarizability: 73.021 0.179 68.932 -1.499 0.813 76.052 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006963 -0.000014422 0.000004560 2 6 0.000008647 -0.000006380 0.000002233 3 6 0.000000678 0.000004373 -0.000003404 4 6 -0.000002134 0.000010955 -0.000006158 5 6 -0.000005925 0.000004913 -0.000001586 6 1 -0.000011820 -0.000013081 0.000008728 7 1 -0.000004953 -0.000010066 0.000004321 8 1 0.000007831 -0.000010145 0.000006978 9 1 -0.000002933 0.000007282 -0.000002890 10 1 0.000010911 0.000006358 -0.000001471 11 1 -0.000001167 0.000018550 -0.000007592 12 1 0.000009121 0.000010334 -0.000003808 13 1 -0.000014664 0.000003517 -0.000004717 14 1 -0.000007520 0.000002192 -0.000003044 15 8 0.000019571 -0.000005412 -0.000008313 16 1 0.000001319 -0.000008969 0.000016163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019571 RMS 0.000008394 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000007( 1) -0.000014( 17) 0.000005( 33) 2 C 0.000009( 2) -0.000006( 18) 0.000002( 34) 3 C 0.000001( 3) 0.000004( 19) -0.000003( 35) 4 C -0.000002( 4) 0.000011( 20) -0.000006( 36) 5 C -0.000006( 5) 0.000005( 21) -0.000002( 37) 6 H -0.000012( 6) -0.000013( 22) 0.000009( 38) 7 H -0.000005( 7) -0.000010( 23) 0.000004( 39) 8 H 0.000008( 8) -0.000010( 24) 0.000007( 40) 9 H -0.000003( 9) 0.000007( 25) -0.000003( 41) 10 H 0.000011( 10) 0.000006( 26) -0.000001( 42) 11 H -0.000001( 11) 0.000019( 27) -0.000008( 43) 12 H 0.000009( 12) 0.000010( 28) -0.000004( 44) 13 H -0.000015( 13) 0.000004( 29) -0.000005( 45) 14 H -0.000008( 14) 0.000002( 30) -0.000003( 46) 15 O 0.000020( 15) -0.000005( 31) -0.000008( 47) 16 H 0.000001( 16) -0.000009( 32) 0.000016( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000019571 RMS 0.000008394 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.8275024138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 255.8275024138 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -271.766630808 A.U. after 9 cycles Convg = 0.5324D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 53.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13802 -10.22838 -10.18138 -10.17867 -10.17639 Alpha occ. eigenvalues -- -10.17638 -1.01094 -0.82025 -0.70674 -0.69687 Alpha occ. eigenvalues -- -0.57695 -0.56891 -0.49637 -0.47761 -0.44348 Alpha occ. eigenvalues -- -0.42271 -0.40031 -0.36086 -0.34567 -0.33705 Alpha occ. eigenvalues -- -0.33288 -0.32401 -0.31023 -0.25669 Alpha virt. eigenvalues -- 0.06362 0.09241 0.11327 0.15052 0.15513 Alpha virt. eigenvalues -- 0.17019 0.17377 0.17958 0.18672 0.19035 Alpha virt. eigenvalues -- 0.20794 0.22942 0.25563 0.25999 0.30224 Alpha virt. eigenvalues -- 0.32208 0.53204 0.55246 0.55684 0.57436 Alpha virt. eigenvalues -- 0.57829 0.60403 0.62962 0.64957 0.66775 Alpha virt. eigenvalues -- 0.67424 0.70339 0.76148 0.79093 0.81823 Alpha virt. eigenvalues -- 0.83564 0.85576 0.86438 0.87070 0.88060 Alpha virt. eigenvalues -- 0.89759 0.92866 0.93698 0.94657 0.95716 Alpha virt. eigenvalues -- 0.98289 1.02896 1.06617 1.14645 1.23174 Alpha virt. eigenvalues -- 1.24591 1.31447 1.35262 1.54903 1.57896 Alpha virt. eigenvalues -- 1.59448 1.67604 1.72585 1.77348 1.78642 Alpha virt. eigenvalues -- 1.80867 1.85361 1.87874 1.92694 1.96653 Alpha virt. eigenvalues -- 2.00322 2.02327 2.04304 2.07941 2.09332 Alpha virt. eigenvalues -- 2.17375 2.21707 2.27140 2.35658 2.36983 Alpha virt. eigenvalues -- 2.41119 2.45667 2.52238 2.54205 2.55676 Alpha virt. eigenvalues -- 2.61766 2.64853 2.66283 2.84188 2.88234 Alpha virt. eigenvalues -- 3.80287 4.14816 4.27025 4.36994 4.55331 Alpha virt. eigenvalues -- 4.65707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.726334 0.364255 -0.058123 -0.046977 0.366976 0.383301 2 C 0.364255 5.167138 0.362406 -0.081722 -0.078166 -0.047639 3 C -0.058123 0.362406 5.030698 0.382855 -0.071581 0.005439 4 C -0.046977 -0.081722 0.382855 5.040975 0.359993 0.006093 5 C 0.366976 -0.078166 -0.071581 0.359993 5.157772 -0.048308 6 H 0.383301 -0.047639 0.005439 0.006093 -0.048308 0.614670 7 H -0.023832 0.351888 -0.029889 0.004005 0.003893 -0.004260 8 H -0.035427 0.361906 -0.031904 0.003076 0.005604 0.001998 9 H 0.000185 -0.031922 0.377337 -0.037567 0.000379 -0.000191 10 H 0.003624 -0.031315 0.373585 -0.029999 0.005359 -0.000119 11 H 0.004742 0.005066 -0.029610 0.375819 -0.027704 -0.000167 12 H -0.003170 0.001105 -0.039815 0.370089 -0.044719 0.000001 13 H -0.028332 0.002576 -0.002146 -0.037375 0.347119 -0.003133 14 H -0.032261 0.006657 0.005269 -0.031032 0.362976 -0.000047 15 O 0.275019 -0.049168 0.000081 0.000031 -0.051713 -0.043583 16 H -0.037090 -0.003656 0.000667 0.005697 -0.007345 0.008183 7 8 9 10 11 12 1 C -0.023832 -0.035427 0.000185 0.003624 0.004742 -0.003170 2 C 0.351888 0.361906 -0.031922 -0.031315 0.005066 0.001105 3 C -0.029889 -0.031904 0.377337 0.373585 -0.029610 -0.039815 4 C 0.004005 0.003076 -0.037567 -0.029999 0.375819 0.370089 5 C 0.003893 0.005604 0.000379 0.005359 -0.027704 -0.044719 6 H -0.004260 0.001998 -0.000191 -0.000119 -0.000167 0.000001 7 H 0.590669 -0.030272 -0.010075 0.003304 -0.000149 -0.000141 8 H -0.030272 0.582213 0.003937 -0.007598 -0.000108 0.000149 9 H -0.010075 0.003937 0.585039 -0.035455 -0.006738 0.005392 10 H 0.003304 -0.007598 -0.035455 0.581734 0.001794 -0.006857 11 H -0.000149 -0.000108 -0.006738 0.001794 0.569461 -0.036684 12 H -0.000141 0.000149 0.005392 -0.006857 -0.036684 0.624430 13 H -0.000289 -0.000139 0.002784 -0.000033 -0.005997 0.006205 14 H -0.000184 -0.000228 -0.000093 -0.000172 0.000751 -0.004668 15 O 0.003456 0.001369 -0.000041 0.000011 0.000044 0.002083 16 H -0.000088 0.001756 0.000035 -0.000286 -0.000169 0.005422 13 14 15 16 1 C -0.028332 -0.032261 0.275019 -0.037090 2 C 0.002576 0.006657 -0.049168 -0.003656 3 C -0.002146 0.005269 0.000081 0.000667 4 C -0.037375 -0.031032 0.000031 0.005697 5 C 0.347119 0.362976 -0.051713 -0.007345 6 H -0.003133 -0.000047 -0.043583 0.008183 7 H -0.000289 -0.000184 0.003456 -0.000088 8 H -0.000139 -0.000228 0.001369 0.001756 9 H 0.002784 -0.000093 -0.000041 0.000035 10 H -0.000033 -0.000172 0.000011 -0.000286 11 H -0.005997 0.000751 0.000044 -0.000169 12 H 0.006205 -0.004668 0.002083 0.005422 13 H 0.610081 -0.030620 0.003683 0.000082 14 H -0.030620 0.580690 0.001550 -0.000465 15 O 0.003683 0.001550 8.260242 0.233015 16 H 0.000082 -0.000465 0.233015 0.410817 Mulliken atomic charges: 1 1 C 0.140776 2 C -0.299408 3 C -0.275270 4 C -0.283961 5 C -0.280533 6 H 0.127763 7 H 0.141964 8 H 0.143667 9 H 0.146993 10 H 0.142423 11 H 0.149649 12 H 0.121178 13 H 0.135533 14 H 0.141877 15 O -0.636077 16 H 0.383426 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.268539 2 C -0.013777 3 C 0.014147 4 C -0.013134 5 C -0.003123 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.252651 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.508494 2 C 0.017126 3 C 0.099502 4 C 0.097909 5 C 0.032832 6 H -0.069525 7 H -0.039556 8 H -0.035710 9 H -0.042536 10 H -0.041012 11 H -0.031680 12 H -0.060058 13 H -0.041550 14 H -0.035247 15 O -0.589315 16 H 0.230326 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.438969 2 C -0.058140 3 C 0.015954 4 C 0.006171 5 C -0.043965 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.358989 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 560.1566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0133 Y= -0.0623 Z= -0.1506 Tot= 2.0198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2061 YY= -38.1306 ZZ= -34.7820 XY= -0.0629 XZ= 0.2824 YZ= 0.3262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4999 YY= 0.5756 ZZ= 3.9242 XY= -0.0629 XZ= 0.2824 YZ= 0.3262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.3956 YYY= -0.3567 ZZZ= -6.5461 XYY= 2.0687 XXY= -0.8119 XXZ= 2.5284 XZZ= 5.3452 YZZ= 0.5767 YYZ= -0.9363 XYZ= 0.7688 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.9716 YYYY= -246.1887 ZZZZ= -115.1533 XXXY= 1.6212 XXXZ= 1.7398 YYYX= -0.0960 YYYZ= -0.0535 ZZZX= -10.9612 ZZZY= 1.1714 XXYY= -100.1034 XXZZ= -75.1233 YYZZ= -60.9637 XXYZ= 0.5837 YYXZ= -1.6723 ZZXY= -1.3845 N-N= 2.558275024138D+02 E-N=-1.143486378889D+03 KE= 2.692001306552D+02 Exact polarizability: 54.590 0.028 52.999 0.569 0.456 52.262 Approx polarizability: 72.890 0.147 68.927 -1.423 0.826 75.984 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001128186 0.000085314 0.000527341 2 6 0.000019622 -0.000172695 0.000042146 3 6 -0.000203129 -0.000038197 0.000090588 4 6 -0.000156826 -0.000004533 0.000047122 5 6 -0.000032555 0.000183707 0.000036052 6 1 0.000193535 0.000051242 0.000144324 7 1 0.000001216 -0.000000388 -0.000010471 8 1 0.000022988 0.000098148 -0.000099665 9 1 0.000154214 0.000017152 -0.000212506 10 1 0.000035737 -0.000109173 0.000194226 11 1 0.000183505 0.000168071 0.000004506 12 1 -0.000005305 -0.000062691 -0.000098573 13 1 0.000049818 0.000026852 -0.000079852 14 1 0.000051658 -0.000157049 -0.000000329 15 8 0.001231463 -0.000105381 -0.000780379 16 1 -0.000417756 0.000019621 0.000195472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001231463 RMS 0.000301646 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.8275024138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 255.8275024138 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -271.764027488 A.U. after 9 cycles Convg = 0.5501D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13177 -10.22551 -10.18717 -10.18600 -10.17763 Alpha occ. eigenvalues -- -10.17716 -1.00509 -0.82308 -0.70916 -0.69853 Alpha occ. eigenvalues -- -0.57525 -0.57354 -0.49725 -0.47952 -0.44307 Alpha occ. eigenvalues -- -0.42469 -0.40064 -0.36072 -0.34617 -0.34063 Alpha occ. eigenvalues -- -0.33723 -0.32834 -0.30761 -0.25209 Alpha virt. eigenvalues -- 0.06288 0.08987 0.11270 0.14703 0.15093 Alpha virt. eigenvalues -- 0.16968 0.17193 0.17567 0.18191 0.18780 Alpha virt. eigenvalues -- 0.20704 0.22586 0.25464 0.25901 0.30014 Alpha virt. eigenvalues -- 0.32013 0.52798 0.54832 0.55642 0.57024 Alpha virt. eigenvalues -- 0.57809 0.60231 0.62997 0.64568 0.66488 Alpha virt. eigenvalues -- 0.67114 0.70073 0.76060 0.78983 0.82192 Alpha virt. eigenvalues -- 0.83670 0.85078 0.86001 0.87050 0.87913 Alpha virt. eigenvalues -- 0.89635 0.92676 0.93620 0.94419 0.95020 Alpha virt. eigenvalues -- 0.98113 1.03382 1.07180 1.14733 1.23053 Alpha virt. eigenvalues -- 1.24931 1.31264 1.35229 1.55108 1.57719 Alpha virt. eigenvalues -- 1.59253 1.67654 1.72762 1.77330 1.78447 Alpha virt. eigenvalues -- 1.80572 1.85542 1.87872 1.92675 1.96478 Alpha virt. eigenvalues -- 2.00029 2.02099 2.04052 2.07695 2.09281 Alpha virt. eigenvalues -- 2.17293 2.21454 2.27053 2.35459 2.36812 Alpha virt. eigenvalues -- 2.41127 2.45842 2.52203 2.53977 2.55577 Alpha virt. eigenvalues -- 2.61641 2.64726 2.66210 2.83999 2.88773 Alpha virt. eigenvalues -- 3.80972 4.14414 4.26772 4.36838 4.54999 Alpha virt. eigenvalues -- 4.65674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.718163 0.360869 -0.057513 -0.045067 0.362707 0.387013 2 C 0.360869 5.171137 0.361170 -0.083127 -0.076579 -0.047722 3 C -0.057513 0.361170 5.040836 0.382333 -0.073861 0.005454 4 C -0.045067 -0.083127 0.382333 5.047370 0.359043 0.006073 5 C 0.362707 -0.076579 -0.073861 0.359043 5.162559 -0.048373 6 H 0.387013 -0.047722 0.005454 0.006073 -0.048373 0.597397 7 H -0.023316 0.350885 -0.030896 0.004050 0.003991 -0.004112 8 H -0.034155 0.363398 -0.032289 0.003092 0.005639 0.001859 9 H 0.000179 -0.031723 0.373266 -0.038202 0.000478 -0.000189 10 H 0.003519 -0.030628 0.370781 -0.030141 0.005448 -0.000119 11 H 0.004794 0.005199 -0.030916 0.371695 -0.027854 -0.000169 12 H -0.002949 0.001029 -0.039129 0.370380 -0.043640 0.000017 13 H -0.028145 0.002795 -0.002166 -0.038633 0.344630 -0.002976 14 H -0.030875 0.006575 0.005242 -0.031291 0.365599 -0.000201 15 O 0.279725 -0.049396 0.000084 0.000004 -0.051731 -0.042228 16 H -0.036750 -0.003936 0.000769 0.005487 -0.007683 0.008083 7 8 9 10 11 12 1 C -0.023316 -0.034155 0.000179 0.003519 0.004794 -0.002949 2 C 0.350885 0.363398 -0.031723 -0.030628 0.005199 0.001029 3 C -0.030896 -0.032289 0.373266 0.370781 -0.030916 -0.039129 4 C 0.004050 0.003092 -0.038202 -0.030141 0.371695 0.370380 5 C 0.003991 0.005639 0.000478 0.005448 -0.027854 -0.043640 6 H -0.004112 0.001859 -0.000189 -0.000119 -0.000169 0.000017 7 H 0.593209 -0.029601 -0.010401 0.003395 -0.000154 -0.000144 8 H -0.029601 0.572149 0.003989 -0.007634 -0.000109 0.000140 9 H -0.010401 0.003989 0.606400 -0.038011 -0.007081 0.005548 10 H 0.003395 -0.007634 -0.038011 0.595945 0.001977 -0.007015 11 H -0.000154 -0.000109 -0.007081 0.001977 0.592756 -0.038088 12 H -0.000144 0.000140 0.005548 -0.007015 -0.038088 0.619839 13 H -0.000322 -0.000143 0.002889 -0.000038 -0.006211 0.006266 14 H -0.000184 -0.000222 -0.000094 -0.000168 0.000784 -0.004556 15 O 0.003434 0.001688 -0.000041 0.000004 0.000043 0.002235 16 H -0.000073 0.001639 0.000032 -0.000291 -0.000163 0.005216 13 14 15 16 1 C -0.028145 -0.030875 0.279725 -0.036750 2 C 0.002795 0.006575 -0.049396 -0.003936 3 C -0.002166 0.005242 0.000084 0.000769 4 C -0.038633 -0.031291 0.000004 0.005487 5 C 0.344630 0.365599 -0.051731 -0.007683 6 H -0.002976 -0.000201 -0.042228 0.008083 7 H -0.000322 -0.000184 0.003434 -0.000073 8 H -0.000143 -0.000222 0.001688 0.001639 9 H 0.002889 -0.000094 -0.000041 0.000032 10 H -0.000038 -0.000168 0.000004 -0.000291 11 H -0.006211 0.000784 0.000043 -0.000163 12 H 0.006266 -0.004556 0.002235 0.005216 13 H 0.618944 -0.030114 0.003699 0.000080 14 H -0.030114 0.566594 0.001669 -0.000505 15 O 0.003699 0.001669 8.242584 0.232392 16 H 0.000080 -0.000505 0.232392 0.413275 Mulliken atomic charges: 1 1 C 0.141799 2 C -0.299946 3 C -0.273163 4 C -0.283064 5 C -0.280372 6 H 0.140196 7 H 0.140241 8 H 0.150562 9 H 0.132962 10 H 0.132977 11 H 0.133499 12 H 0.124852 13 H 0.129446 14 H 0.151747 15 O -0.624165 16 H 0.382430 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.281995 2 C -0.009143 3 C -0.007224 4 C -0.024713 5 C 0.000820 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.241735 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.505713 2 C 0.015542 3 C 0.104290 4 C 0.100425 5 C 0.031123 6 H -0.057953 7 H -0.040816 8 H -0.029926 9 H -0.054864 10 H -0.050869 11 H -0.045614 12 H -0.057322 13 H -0.046257 14 H -0.027073 15 O -0.574648 16 H 0.228251 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.447760 2 C -0.055200 3 C -0.001443 4 C -0.002512 5 C -0.042208 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.346397 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 560.3718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4880 Y= -0.0618 Z= -0.1456 Tot= 1.4964 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4799 YY= -38.1448 ZZ= -34.7833 XY= -0.0807 XZ= 0.3098 YZ= 0.3309 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6772 YY= 0.6579 ZZ= 4.0193 XY= -0.0807 XZ= 0.3098 YZ= 0.3309 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5216 YYY= -0.3690 ZZZ= -6.5080 XYY= 2.9464 XXY= -0.7688 XXZ= 2.6430 XZZ= 5.9442 YZZ= 0.5657 YYZ= -0.9301 XYZ= 0.7578 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.5152 YYYY= -245.8875 ZZZZ= -115.1757 XXXY= 1.5826 XXXZ= 1.5174 YYYX= -0.4066 YYYZ= -0.1782 ZZZX= -10.7448 ZZZY= 1.3264 XXYY= -101.0174 XXZZ= -75.2835 YYZZ= -61.0516 XXYZ= 0.5523 YYXZ= -1.6674 ZZXY= -1.2816 N-N= 2.558275024138D+02 E-N=-1.143441373474D+03 KE= 2.691996840888D+02 Exact polarizability: 54.765 0.079 53.015 0.476 0.439 52.335 Approx polarizability: 73.168 0.212 68.943 -1.574 0.799 76.126 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001139387 -0.000072839 -0.000560353 2 6 -0.000029706 0.000171438 -0.000054405 3 6 0.000204037 0.000027438 -0.000084812 4 6 0.000167769 0.000006404 -0.000025470 5 6 0.000039177 -0.000178968 -0.000018878 6 1 -0.000162887 -0.000021076 -0.000157986 7 1 0.000004144 0.000013728 -0.000006760 8 1 -0.000029801 -0.000096667 0.000070374 9 1 -0.000170064 -0.000015991 0.000237149 10 1 -0.000064926 0.000096241 -0.000192043 11 1 -0.000206619 -0.000185788 0.000034539 12 1 -0.000005174 0.000044042 0.000113442 13 1 -0.000031925 -0.000014529 0.000097471 14 1 -0.000028264 0.000158124 0.000008723 15 8 -0.001221603 0.000066715 0.000760769 16 1 0.000396455 0.000001726 -0.000221759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221603 RMS 0.000302006 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.8275024138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 255.8275024138 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -271.765372348 A.U. after 8 cycles Convg = 0.8117D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 53.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13490 -10.22716 -10.18374 -10.18236 -10.17982 Alpha occ. eigenvalues -- -10.17426 -1.00803 -0.82153 -0.70818 -0.69763 Alpha occ. eigenvalues -- -0.57647 -0.57079 -0.49662 -0.47849 -0.44313 Alpha occ. eigenvalues -- -0.42437 -0.40039 -0.36024 -0.34572 -0.33935 Alpha occ. eigenvalues -- -0.33437 -0.32664 -0.30919 -0.25444 Alpha virt. eigenvalues -- 0.06375 0.09071 0.11165 0.14950 0.15243 Alpha virt. eigenvalues -- 0.16954 0.17413 0.17823 0.18529 0.18853 Alpha virt. eigenvalues -- 0.20784 0.22767 0.25585 0.25873 0.30070 Alpha virt. eigenvalues -- 0.32073 0.53004 0.55060 0.55670 0.57193 Alpha virt. eigenvalues -- 0.57841 0.60462 0.62838 0.64724 0.66689 Alpha virt. eigenvalues -- 0.67256 0.70140 0.76104 0.78981 0.82035 Alpha virt. eigenvalues -- 0.83608 0.85297 0.86378 0.86878 0.87894 Alpha virt. eigenvalues -- 0.89740 0.92598 0.93774 0.94673 0.95271 Alpha virt. eigenvalues -- 0.98328 1.03181 1.06884 1.14714 1.23118 Alpha virt. eigenvalues -- 1.24788 1.31314 1.35251 1.55009 1.57859 Alpha virt. eigenvalues -- 1.59307 1.67624 1.72687 1.77284 1.78501 Alpha virt. eigenvalues -- 1.80769 1.85505 1.87849 1.92608 1.96561 Alpha virt. eigenvalues -- 2.00236 2.02191 2.04226 2.07819 2.09217 Alpha virt. eigenvalues -- 2.17366 2.21606 2.27157 2.35478 2.36957 Alpha virt. eigenvalues -- 2.41092 2.45791 2.52244 2.54083 2.55663 Alpha virt. eigenvalues -- 2.61695 2.64734 2.66235 2.84101 2.88492 Alpha virt. eigenvalues -- 3.80627 4.14592 4.26910 4.36884 4.55302 Alpha virt. eigenvalues -- 4.65600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.721988 0.360414 -0.058670 -0.044881 0.367008 0.384921 2 C 0.360414 5.177977 0.361558 -0.083031 -0.077811 -0.048602 3 C -0.058670 0.361558 5.038266 0.382835 -0.072040 0.005476 4 C -0.044881 -0.083031 0.382835 5.040218 0.359514 0.006088 5 C 0.367008 -0.077811 -0.072040 0.359514 5.152876 -0.047755 6 H 0.384921 -0.048602 0.005476 0.006088 -0.047755 0.607997 7 H -0.023249 0.349130 -0.030313 0.004020 0.003920 -0.004174 8 H -0.034366 0.359919 -0.032173 0.003093 0.005659 0.002004 9 H 0.000157 -0.031948 0.374809 -0.037508 0.000468 -0.000189 10 H 0.003601 -0.031478 0.370828 -0.029810 0.005433 -0.000120 11 H 0.004704 0.005132 -0.030498 0.375520 -0.027340 -0.000168 12 H -0.003151 0.001110 -0.039915 0.371163 -0.043985 0.000008 13 H -0.028813 0.002809 -0.002218 -0.038201 0.346967 -0.003090 14 H -0.031668 0.006565 0.005178 -0.030649 0.367095 -0.000166 15 O 0.277387 -0.049277 0.000073 -0.000011 -0.051710 -0.043037 16 H -0.036898 -0.003927 0.000729 0.005644 -0.007457 0.008135 7 8 9 10 11 12 1 C -0.023249 -0.034366 0.000157 0.003601 0.004704 -0.003151 2 C 0.349130 0.359919 -0.031948 -0.031478 0.005132 0.001110 3 C -0.030313 -0.032173 0.374809 0.370828 -0.030498 -0.039915 4 C 0.004020 0.003093 -0.037508 -0.029810 0.375520 0.371163 5 C 0.003920 0.005659 0.000468 0.005433 -0.027340 -0.043985 6 H -0.004174 0.002004 -0.000189 -0.000120 -0.000168 0.000008 7 H 0.600981 -0.031106 -0.010422 0.003446 -0.000150 -0.000144 8 H -0.031106 0.587603 0.004047 -0.007781 -0.000108 0.000140 9 H -0.010422 0.004047 0.597963 -0.037400 -0.006843 0.005461 10 H 0.003446 -0.007781 -0.037400 0.595763 0.001878 -0.006948 11 H -0.000150 -0.000108 -0.006843 0.001878 0.571911 -0.036455 12 H -0.000144 0.000140 0.005461 -0.006948 -0.036455 0.618361 13 H -0.000312 -0.000145 0.002826 -0.000035 -0.005991 0.006164 14 H -0.000181 -0.000223 -0.000091 -0.000169 0.000683 -0.004524 15 O 0.003485 0.001647 -0.000042 0.000007 0.000044 0.002144 16 H -0.000076 0.001709 0.000034 -0.000291 -0.000164 0.005317 13 14 15 16 1 C -0.028813 -0.031668 0.277387 -0.036898 2 C 0.002809 0.006565 -0.049277 -0.003927 3 C -0.002218 0.005178 0.000073 0.000729 4 C -0.038201 -0.030649 -0.000011 0.005644 5 C 0.346967 0.367095 -0.051710 -0.007457 6 H -0.003090 -0.000166 -0.043037 0.008135 7 H -0.000312 -0.000181 0.003485 -0.000076 8 H -0.000145 -0.000223 0.001647 0.001709 9 H 0.002826 -0.000091 -0.000042 0.000034 10 H -0.000035 -0.000169 0.000007 -0.000291 11 H -0.005991 0.000683 0.000044 -0.000164 12 H 0.006164 -0.004524 0.002144 0.005317 13 H 0.611517 -0.029412 0.003681 0.000081 14 H -0.029412 0.560930 0.001499 -0.000486 15 O 0.003681 0.001499 8.251400 0.232935 16 H 0.000081 -0.000486 0.232935 0.411247 Mulliken atomic charges: 1 1 C 0.141516 2 C -0.298539 3 C -0.273923 4 C -0.284004 5 C -0.280842 6 H 0.132672 7 H 0.135146 8 H 0.140082 9 H 0.138678 10 H 0.133075 11 H 0.147846 12 H 0.125253 13 H 0.134174 14 H 0.155620 15 O -0.630224 16 H 0.383469 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.274188 2 C -0.023311 3 C -0.002170 4 C -0.010904 5 C 0.008952 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.246755 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.507912 2 C 0.018383 3 C 0.103431 4 C 0.097273 5 C 0.029662 6 H -0.064881 7 H -0.045970 8 H -0.038824 9 H -0.050182 10 H -0.050147 11 H -0.032811 12 H -0.056469 13 H -0.041669 14 H -0.023411 15 O -0.582428 16 H 0.230133 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.443031 2 C -0.066411 3 C 0.003102 4 C 0.007992 5 C -0.035419 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.352295 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 560.2632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7511 Y= -0.3167 Z= -0.1501 Tot= 1.7858 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3336 YY= -38.1319 ZZ= -34.7966 XY= 0.0037 XZ= 0.2926 YZ= 0.3056 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5796 YY= 0.6221 ZZ= 3.9574 XY= 0.0037 XZ= 0.2926 YZ= 0.3056 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9875 YYY= -1.6372 ZZZ= -6.5529 XYY= 2.5084 XXY= -1.2548 XXZ= 2.5875 XZZ= 5.6610 YZZ= 0.2874 YYZ= -0.9202 XYZ= 0.7144 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.1662 YYYY= -245.9718 ZZZZ= -115.1730 XXXY= 2.1142 XXXZ= 1.5915 YYYX= 0.0235 YYYZ= -0.3067 ZZZX= -10.9056 ZZZY= 1.1516 XXYY= -100.4372 XXZZ= -75.2782 YYZZ= -61.0971 XXYZ= 0.6548 YYXZ= -1.6089 ZZXY= -1.2313 N-N= 2.558275024138D+02 E-N=-1.143463930088D+03 KE= 2.691999217700D+02 Exact polarizability: 54.650 0.045 52.980 0.531 0.441 52.338 Approx polarizability: 72.984 0.163 68.897 -1.488 0.799 76.110 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060126 -0.000764114 -0.000041212 2 6 -0.000117544 0.000066734 -0.000077613 3 6 0.000026391 -0.000114200 0.000025063 4 6 0.000025072 -0.000146720 -0.000053933 5 6 0.000047964 0.000050042 0.000073742 6 1 0.000033068 -0.000001508 0.000027263 7 1 -0.000019470 0.000074870 0.000234691 8 1 0.000096449 0.000096725 -0.000205424 9 1 -0.000017377 -0.000013305 0.000075216 10 1 -0.000079222 0.000057556 -0.000144055 11 1 0.000200775 0.000097557 0.000001950 12 1 -0.000095750 -0.000008248 0.000083013 13 1 0.000068987 -0.000071795 -0.000049324 14 1 -0.000167471 0.000201599 0.000063185 15 8 -0.000083742 0.001055484 -0.000049740 16 1 0.000021744 -0.000580676 0.000037180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055484 RMS 0.000225321 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.8275024138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 255.8275024138 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -271.765279992 A.U. after 8 cycles Convg = 0.9222D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 53.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13488 -10.22674 -10.18617 -10.18094 -10.17928 Alpha occ. eigenvalues -- -10.17421 -1.00799 -0.82182 -0.70768 -0.69779 Alpha occ. eigenvalues -- -0.57615 -0.57124 -0.49695 -0.47860 -0.44355 Alpha occ. eigenvalues -- -0.42292 -0.40059 -0.36123 -0.34639 -0.33865 Alpha occ. eigenvalues -- -0.33549 -0.32528 -0.30887 -0.25438 Alpha virt. eigenvalues -- 0.06292 0.09154 0.11409 0.14813 0.15332 Alpha virt. eigenvalues -- 0.17015 0.17220 0.17658 0.18355 0.18962 Alpha virt. eigenvalues -- 0.20704 0.22783 0.25449 0.26023 0.30165 Alpha virt. eigenvalues -- 0.32149 0.52994 0.55013 0.55656 0.57279 Alpha virt. eigenvalues -- 0.57790 0.60172 0.63118 0.64799 0.66578 Alpha virt. eigenvalues -- 0.67286 0.70278 0.76104 0.79094 0.82022 Alpha virt. eigenvalues -- 0.83582 0.85369 0.86065 0.87203 0.88130 Alpha virt. eigenvalues -- 0.89644 0.92933 0.93549 0.94329 0.95521 Alpha virt. eigenvalues -- 0.98092 1.03093 1.06910 1.14666 1.23109 Alpha virt. eigenvalues -- 1.24731 1.31397 1.35236 1.55004 1.57754 Alpha virt. eigenvalues -- 1.59397 1.67632 1.72663 1.77400 1.78587 Alpha virt. eigenvalues -- 1.80666 1.85400 1.87892 1.92758 1.96568 Alpha virt. eigenvalues -- 2.00120 2.02230 2.04129 2.07816 2.09400 Alpha virt. eigenvalues -- 2.17299 2.21557 2.27033 2.35643 2.36837 Alpha virt. eigenvalues -- 2.41162 2.45709 2.52202 2.54095 2.55593 Alpha virt. eigenvalues -- 2.61709 2.64833 2.66265 2.84086 2.88513 Alpha virt. eigenvalues -- 3.80632 4.14635 4.26892 4.36945 4.55033 Alpha virt. eigenvalues -- 4.65777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.722514 0.364611 -0.056975 -0.047180 0.362552 0.385516 2 C 0.364611 5.160462 0.362167 -0.081793 -0.076909 -0.046777 3 C -0.056975 0.362167 5.033253 0.382079 -0.073399 0.005420 4 C -0.047180 -0.081793 0.382079 5.048214 0.359671 0.006078 5 C 0.362552 -0.076909 -0.073399 0.359671 5.167555 -0.048930 6 H 0.385516 -0.046777 0.005420 0.006078 -0.048930 0.603907 7 H -0.023898 0.353541 -0.030467 0.004033 0.003968 -0.004198 8 H -0.035181 0.365239 -0.032020 0.003076 0.005582 0.001853 9 H 0.000207 -0.031711 0.375924 -0.038254 0.000385 -0.000191 10 H 0.003546 -0.030486 0.373540 -0.030320 0.005372 -0.000118 11 H 0.004838 0.005128 -0.030002 0.372055 -0.028237 -0.000169 12 H -0.002972 0.001029 -0.039027 0.369304 -0.044368 0.000011 13 H -0.027673 0.002566 -0.002093 -0.037807 0.344822 -0.003020 14 H -0.031429 0.006661 0.005334 -0.031687 0.361285 -0.000083 15 O 0.277414 -0.049294 0.000090 0.000043 -0.051736 -0.042764 16 H -0.036951 -0.003659 0.000708 0.005535 -0.007568 0.008129 7 8 9 10 11 12 1 C -0.023898 -0.035181 0.000207 0.003546 0.004838 -0.002972 2 C 0.353541 0.365239 -0.031711 -0.030486 0.005128 0.001029 3 C -0.030467 -0.032020 0.375924 0.373540 -0.030002 -0.039027 4 C 0.004033 0.003076 -0.038254 -0.030320 0.372055 0.369304 5 C 0.003968 0.005582 0.000385 0.005372 -0.028237 -0.044368 6 H -0.004198 0.001853 -0.000191 -0.000118 -0.000169 0.000011 7 H 0.583045 -0.028780 -0.010052 0.003254 -0.000153 -0.000142 8 H -0.028780 0.566921 0.003880 -0.007452 -0.000109 0.000149 9 H -0.010052 0.003880 0.593281 -0.036052 -0.006973 0.005479 10 H 0.003254 -0.007452 -0.036052 0.581906 0.001891 -0.006925 11 H -0.000153 -0.000109 -0.006973 0.001891 0.590214 -0.038325 12 H -0.000142 0.000149 0.005479 -0.006925 -0.038325 0.625918 13 H -0.000299 -0.000136 0.002846 -0.000037 -0.006218 0.006306 14 H -0.000187 -0.000227 -0.000095 -0.000171 0.000855 -0.004699 15 O 0.003405 0.001418 -0.000041 0.000008 0.000043 0.002175 16 H -0.000085 0.001684 0.000033 -0.000286 -0.000168 0.005312 13 14 15 16 1 C -0.027673 -0.031429 0.277414 -0.036951 2 C 0.002566 0.006661 -0.049294 -0.003659 3 C -0.002093 0.005334 0.000090 0.000708 4 C -0.037807 -0.031687 0.000043 0.005535 5 C 0.344822 0.361285 -0.051736 -0.007568 6 H -0.003020 -0.000083 -0.042764 0.008129 7 H -0.000299 -0.000187 0.003405 -0.000085 8 H -0.000136 -0.000227 0.001418 0.001684 9 H 0.002846 -0.000095 -0.000041 0.000033 10 H -0.000037 -0.000171 0.000008 -0.000286 11 H -0.006218 0.000855 0.000043 -0.000168 12 H 0.006306 -0.004699 0.002175 0.005312 13 H 0.617476 -0.031329 0.003701 0.000081 14 H -0.031329 0.586587 0.001729 -0.000483 15 O 0.003701 0.001729 8.251350 0.232488 16 H 0.000081 -0.000483 0.232488 0.412836 Mulliken atomic charges: 1 1 C 0.141062 2 C -0.300776 3 C -0.274533 4 C -0.283047 5 C -0.280044 6 H 0.135337 7 H 0.147015 8 H 0.154101 9 H 0.141334 10 H 0.142329 11 H 0.135330 12 H 0.120775 13 H 0.130812 14 H 0.137938 15 O -0.630028 16 H 0.382394 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.276399 2 C 0.000341 3 C 0.009130 4 C -0.026942 5 C -0.011294 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.247634 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.506249 2 C 0.014343 3 C 0.100327 4 C 0.101043 5 C 0.034334 6 H -0.062542 7 H -0.034447 8 H -0.026852 9 H -0.047166 10 H -0.041723 11 H -0.044459 12 H -0.060907 13 H -0.046124 14 H -0.038972 15 O -0.581536 16 H 0.228432 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.443706 2 C -0.046956 3 C 0.011439 4 C -0.004323 5 C -0.050761 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.353104 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 560.2653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7506 Y= 0.1925 Z= -0.1458 Tot= 1.7672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3507 YY= -38.1458 ZZ= -34.7684 XY= -0.1470 XZ= 0.2998 YZ= 0.3516 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5957 YY= 0.6092 ZZ= 3.9865 XY= -0.1470 XZ= 0.2998 YZ= 0.3516 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9337 YYY= 0.9118 ZZZ= -6.5005 XYY= 2.5053 XXY= -0.3255 XXZ= 2.5854 XZZ= 5.6286 YZZ= 0.8543 YYZ= -0.9464 XYZ= 0.8124 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.3012 YYYY= -246.1278 ZZZZ= -115.1538 XXXY= 1.0903 XXXZ= 1.6662 YYYX= -0.5234 YYYZ= 0.0755 ZZZX= -10.7993 ZZZY= 1.3454 XXYY= -100.6834 XXZZ= -75.1247 YYZZ= -60.9211 XXYZ= 0.4822 YYXZ= -1.7306 ZZXY= -1.4346 N-N= 2.558275024138D+02 E-N=-1.143463774850D+03 KE= 2.691998897719D+02 Exact polarizability: 54.701 0.061 53.040 0.514 0.454 52.259 Approx polarizability: 73.064 0.193 68.984 -1.510 0.826 75.999 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033672 0.000778453 0.000014521 2 6 0.000100819 -0.000079507 0.000059685 3 6 -0.000029949 0.000112798 -0.000012469 4 6 -0.000013287 0.000136151 0.000073549 5 6 -0.000055735 -0.000034467 -0.000055575 6 1 -0.000018336 0.000032471 -0.000048798 7 1 0.000026709 -0.000046352 -0.000245069 8 1 -0.000103628 -0.000078508 0.000172260 9 1 0.000019747 0.000014031 -0.000056540 10 1 0.000059524 -0.000065041 0.000146794 11 1 -0.000209508 -0.000122290 0.000038199 12 1 0.000081538 -0.000012661 -0.000068742 13 1 -0.000044159 0.000079916 0.000067331 14 1 0.000190516 -0.000223595 -0.000056831 15 8 0.000067782 -0.001093196 0.000033909 16 1 -0.000038363 0.000601798 -0.000062226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093196 RMS 0.000231012 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.8275024138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 255.8275024138 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -271.765434965 A.U. after 9 cycles Convg = 0.3547D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 53.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13399 -10.22804 -10.18349 -10.18202 -10.17805 Alpha occ. eigenvalues -- -10.17763 -1.00727 -0.82185 -0.70844 -0.69789 Alpha occ. eigenvalues -- -0.57632 -0.57115 -0.49725 -0.47864 -0.44322 Alpha occ. eigenvalues -- -0.42430 -0.40025 -0.36095 -0.34646 -0.33904 Alpha occ. eigenvalues -- -0.33511 -0.32603 -0.30916 -0.25406 Alpha virt. eigenvalues -- 0.06471 0.09101 0.11396 0.14645 0.15233 Alpha virt. eigenvalues -- 0.16976 0.17264 0.17716 0.18378 0.18898 Alpha virt. eigenvalues -- 0.20688 0.22725 0.25470 0.25903 0.30116 Alpha virt. eigenvalues -- 0.32076 0.53003 0.55038 0.55602 0.57207 Alpha virt. eigenvalues -- 0.57764 0.60248 0.62907 0.64752 0.66593 Alpha virt. eigenvalues -- 0.67243 0.70216 0.76082 0.78948 0.82083 Alpha virt. eigenvalues -- 0.83651 0.85310 0.86239 0.86953 0.87967 Alpha virt. eigenvalues -- 0.89692 0.92722 0.93598 0.94459 0.95395 Alpha virt. eigenvalues -- 0.98131 1.03264 1.07032 1.14688 1.23125 Alpha virt. eigenvalues -- 1.24808 1.31285 1.35237 1.54995 1.57800 Alpha virt. eigenvalues -- 1.59319 1.67596 1.72659 1.77320 1.78520 Alpha virt. eigenvalues -- 1.80715 1.85425 1.87893 1.92651 1.96520 Alpha virt. eigenvalues -- 2.00177 2.02175 2.04178 2.07803 2.09266 Alpha virt. eigenvalues -- 2.17318 2.21535 2.27068 2.35533 2.36892 Alpha virt. eigenvalues -- 2.41147 2.45790 2.52199 2.54075 2.55605 Alpha virt. eigenvalues -- 2.61652 2.64776 2.66217 2.84049 2.88519 Alpha virt. eigenvalues -- 3.80711 4.14613 4.26847 4.36890 4.55143 Alpha virt. eigenvalues -- 4.65628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.720300 0.362653 -0.057785 -0.045797 0.363899 0.383461 2 C 0.362653 5.170905 0.361552 -0.081945 -0.077971 -0.048428 3 C -0.057785 0.361552 5.034412 0.382925 -0.072949 0.005555 4 C -0.045797 -0.081945 0.382925 5.041071 0.359620 0.006139 5 C 0.363899 -0.077971 -0.072949 0.359620 5.164976 -0.049317 6 H 0.383461 -0.048428 0.005555 0.006139 -0.049317 0.617651 7 H -0.024053 0.348923 -0.030743 0.004101 0.004071 -0.004276 8 H -0.034351 0.364059 -0.031440 0.002969 0.005585 0.001938 9 H 0.000221 -0.032414 0.373901 -0.038474 0.000422 -0.000197 10 H 0.003481 -0.030570 0.374117 -0.029470 0.005358 -0.000119 11 H 0.004773 0.005172 -0.030462 0.373816 -0.028248 -0.000172 12 H -0.003009 0.001001 -0.038918 0.372791 -0.043769 0.000012 13 H -0.028549 0.002756 -0.002180 -0.038352 0.342518 -0.003078 14 H -0.031296 0.006602 0.005244 -0.030643 0.364372 -0.000107 15 O 0.279498 -0.049398 0.000059 0.000033 -0.051803 -0.043456 16 H -0.036637 -0.003753 0.000672 0.005582 -0.007431 0.008144 7 8 9 10 11 12 1 C -0.024053 -0.034351 0.000221 0.003481 0.004773 -0.003009 2 C 0.348923 0.364059 -0.032414 -0.030570 0.005172 0.001001 3 C -0.030743 -0.031440 0.373901 0.374117 -0.030462 -0.038918 4 C 0.004101 0.002969 -0.038474 -0.029470 0.373816 0.372791 5 C 0.004071 0.005585 0.000422 0.005358 -0.028248 -0.043769 6 H -0.004276 0.001938 -0.000197 -0.000119 -0.000172 0.000012 7 H 0.603201 -0.030146 -0.010478 0.003350 -0.000156 -0.000141 8 H -0.030146 0.569351 0.003965 -0.007453 -0.000107 0.000139 9 H -0.010478 0.003965 0.604455 -0.036594 -0.006958 0.005435 10 H 0.003350 -0.007453 -0.036594 0.578192 0.001839 -0.006754 11 H -0.000156 -0.000107 -0.006958 0.001839 0.581262 -0.036435 12 H -0.000141 0.000139 0.005435 -0.006754 -0.036435 0.609029 13 H -0.000312 -0.000145 0.002927 -0.000038 -0.006166 0.006243 14 H -0.000188 -0.000220 -0.000096 -0.000166 0.000760 -0.004567 15 O 0.003499 0.001551 -0.000042 0.000008 0.000044 0.002162 16 H -0.000076 0.001619 0.000033 -0.000277 -0.000163 0.005241 13 14 15 16 1 C -0.028549 -0.031296 0.279498 -0.036637 2 C 0.002756 0.006602 -0.049398 -0.003753 3 C -0.002180 0.005244 0.000059 0.000672 4 C -0.038352 -0.030643 0.000033 0.005582 5 C 0.342518 0.364372 -0.051803 -0.007431 6 H -0.003078 -0.000107 -0.043456 0.008144 7 H -0.000312 -0.000188 0.003499 -0.000076 8 H -0.000145 -0.000220 0.001551 0.001619 9 H 0.002927 -0.000096 -0.000042 0.000033 10 H -0.000038 -0.000166 0.000008 -0.000277 11 H -0.006166 0.000760 0.000044 -0.000163 12 H 0.006243 -0.004567 0.002162 0.005241 13 H 0.628057 -0.031178 0.003756 0.000087 14 H -0.031178 0.572644 0.001624 -0.000502 15 O 0.003756 0.001624 8.247240 0.234352 16 H 0.000087 -0.000502 0.234352 0.405830 Mulliken atomic charges: 1 1 C 0.143189 2 C -0.299144 3 C -0.273960 4 C -0.284367 5 C -0.279333 6 H 0.126249 7 H 0.133426 8 H 0.152687 9 H 0.133894 10 H 0.145097 11 H 0.141200 12 H 0.131538 13 H 0.123654 14 H 0.147717 15 O -0.629126 16 H 0.387278 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.269438 2 C -0.013030 3 C 0.005031 4 C -0.011630 5 C -0.007962 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.241848 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.509437 2 C 0.016664 3 C 0.101960 4 C 0.096841 5 C 0.034057 6 H -0.070179 7 H -0.046195 8 H -0.029036 9 H -0.053099 10 H -0.040205 11 H -0.038088 12 H -0.051777 13 H -0.051370 14 H -0.031256 15 O -0.582694 16 H 0.234942 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.439258 2 C -0.058567 3 C 0.008655 4 C 0.006975 5 C -0.048569 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.347752 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 560.2902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7533 Y= -0.0644 Z= -0.3993 Tot= 1.7993 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3378 YY= -38.1448 ZZ= -34.8158 XY= -0.0743 XZ= 0.3409 YZ= 0.3182 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5717 YY= 0.6214 ZZ= 3.9503 XY= -0.0743 XZ= 0.3409 YZ= 0.3182 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9604 YYY= -0.3579 ZZZ= -7.3537 XYY= 2.5014 XXY= -0.7941 XXZ= 2.0860 XZZ= 5.5797 YZZ= 0.5544 YYZ= -1.3653 XYZ= 0.7761 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.2784 YYYY= -246.0702 ZZZZ= -115.3958 XXXY= 1.5772 XXXZ= 1.8442 YYYX= -0.2201 YYYZ= -0.2972 ZZZX= -10.7521 ZZZY= 1.3718 XXYY= -100.4972 XXZZ= -75.1369 YYZZ= -61.1714 XXYZ= 0.4444 YYXZ= -1.4890 ZZXY= -1.3726 N-N= 2.558275024138D+02 E-N=-1.143457611076D+03 KE= 2.691989079732D+02 Exact polarizability: 54.721 0.061 53.000 0.486 0.487 52.326 Approx polarizability: 73.083 0.183 68.924 -1.581 0.866 76.091 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000377060 -0.000021442 -0.000986899 2 6 -0.000034218 -0.000002479 -0.000201385 3 6 0.000009353 0.000076636 -0.000255347 4 6 0.000152861 0.000009841 -0.000239185 5 6 0.000049088 -0.000107388 -0.000188413 6 1 0.000159749 0.000064933 0.000198502 7 1 -0.000029917 0.000152975 0.000168367 8 1 -0.000062188 -0.000097737 0.000054568 9 1 -0.000131677 0.000028158 0.000141449 10 1 0.000110070 -0.000135883 0.000144415 11 1 0.000021561 0.000014137 -0.000067387 12 1 -0.000171027 -0.000003820 0.000326107 13 1 -0.000138945 0.000016565 0.000305230 14 1 0.000025778 0.000008562 -0.000070933 15 8 -0.000632396 -0.000067152 0.000996175 16 1 0.000294847 0.000064095 -0.000325263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996175 RMS 0.000267719 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.8275024138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 255.8275024138 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -271.765214845 A.U. after 9 cycles Convg = 0.3582D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 53.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13580 -10.22585 -10.18506 -10.18265 -10.17640 Alpha occ. eigenvalues -- -10.17549 -1.00877 -0.82144 -0.70744 -0.69750 Alpha occ. eigenvalues -- -0.57587 -0.57136 -0.49628 -0.47833 -0.44342 Alpha occ. eigenvalues -- -0.42306 -0.40068 -0.36055 -0.34535 -0.33865 Alpha occ. eigenvalues -- -0.33516 -0.32624 -0.30892 -0.25477 Alpha virt. eigenvalues -- 0.06167 0.09174 0.11216 0.15113 0.15343 Alpha virt. eigenvalues -- 0.17026 0.17339 0.17750 0.18488 0.18914 Alpha virt. eigenvalues -- 0.20810 0.22818 0.25571 0.25964 0.30121 Alpha virt. eigenvalues -- 0.32140 0.53001 0.55049 0.55740 0.57255 Alpha virt. eigenvalues -- 0.57872 0.60384 0.63045 0.64771 0.66665 Alpha virt. eigenvalues -- 0.67290 0.70196 0.76128 0.79123 0.81959 Alpha virt. eigenvalues -- 0.83577 0.85360 0.86204 0.87154 0.88020 Alpha virt. eigenvalues -- 0.89675 0.92830 0.93733 0.94609 0.95312 Alpha virt. eigenvalues -- 0.98282 1.03004 1.06764 1.14692 1.23102 Alpha virt. eigenvalues -- 1.24712 1.31425 1.35250 1.55019 1.57812 Alpha virt. eigenvalues -- 1.59385 1.67661 1.72690 1.77364 1.78570 Alpha virt. eigenvalues -- 1.80719 1.85481 1.87848 1.92716 1.96610 Alpha virt. eigenvalues -- 2.00183 2.02242 2.04175 2.07834 2.09348 Alpha virt. eigenvalues -- 2.17347 2.21626 2.27123 2.35586 2.36903 Alpha virt. eigenvalues -- 2.41106 2.45710 2.52249 2.54104 2.55643 Alpha virt. eigenvalues -- 2.61753 2.64796 2.66276 2.84135 2.88487 Alpha virt. eigenvalues -- 3.80547 4.14619 4.26950 4.36941 4.55190 Alpha virt. eigenvalues -- 4.65749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.723909 0.362642 -0.057886 -0.046257 0.365905 0.386815 2 C 0.362642 5.167113 0.362280 -0.082893 -0.076794 -0.046945 3 C -0.057886 0.362280 5.036819 0.382307 -0.072479 0.005341 4 C -0.046257 -0.082893 0.382307 5.047176 0.359494 0.006026 5 C 0.365905 -0.076794 -0.072479 0.359494 5.155277 -0.047379 6 H 0.386815 -0.046945 0.005341 0.006026 -0.047379 0.594478 7 H -0.023108 0.353715 -0.030043 0.003953 0.003818 -0.004098 8 H -0.035227 0.361211 -0.032763 0.003201 0.005656 0.001917 9 H 0.000144 -0.031248 0.376761 -0.037300 0.000430 -0.000183 10 H 0.003666 -0.031388 0.370183 -0.030673 0.005446 -0.000119 11 H 0.004765 0.005090 -0.030054 0.373891 -0.027322 -0.000165 12 H -0.003111 0.001138 -0.040030 0.367488 -0.044582 0.000006 13 H -0.027936 0.002619 -0.002131 -0.037652 0.349045 -0.003029 14 H -0.031829 0.006626 0.005267 -0.031688 0.364279 -0.000144 15 O 0.275310 -0.049171 0.000105 0.000001 -0.051646 -0.042338 16 H -0.037222 -0.003837 0.000767 0.005596 -0.007594 0.008120 7 8 9 10 11 12 1 C -0.023108 -0.035227 0.000144 0.003666 0.004765 -0.003111 2 C 0.353715 0.361211 -0.031248 -0.031388 0.005090 0.001138 3 C -0.030043 -0.032763 0.376761 0.370183 -0.030054 -0.040030 4 C 0.003953 0.003201 -0.037300 -0.030673 0.373891 0.367488 5 C 0.003818 0.005656 0.000430 0.005446 -0.027322 -0.044582 6 H -0.004098 0.001917 -0.000183 -0.000119 -0.000165 0.000006 7 H 0.580874 -0.029719 -0.009997 0.003347 -0.000147 -0.000145 8 H -0.029719 0.585054 0.003961 -0.007781 -0.000110 0.000150 9 H -0.009997 0.003961 0.586893 -0.036843 -0.006858 0.005503 10 H 0.003347 -0.007781 -0.036843 0.599574 0.001930 -0.007121 11 H -0.000147 -0.000110 -0.006858 0.001930 0.580688 -0.038341 12 H -0.000145 0.000150 0.005503 -0.007121 -0.038341 0.635511 13 H -0.000298 -0.000137 0.002748 -0.000033 -0.006042 0.006225 14 H -0.000179 -0.000230 -0.000091 -0.000173 0.000774 -0.004656 15 O 0.003392 0.001508 -0.000041 0.000007 0.000043 0.002156 16 H -0.000086 0.001778 0.000034 -0.000300 -0.000170 0.005388 13 14 15 16 1 C -0.027936 -0.031829 0.275310 -0.037222 2 C 0.002619 0.006626 -0.049171 -0.003837 3 C -0.002131 0.005267 0.000105 0.000767 4 C -0.037652 -0.031688 0.000001 0.005596 5 C 0.349045 0.364279 -0.051646 -0.007594 6 H -0.003029 -0.000144 -0.042338 0.008120 7 H -0.000298 -0.000179 0.003392 -0.000086 8 H -0.000137 -0.000230 0.001508 0.001778 9 H 0.002748 -0.000091 -0.000041 0.000034 10 H -0.000033 -0.000173 0.000007 -0.000300 11 H -0.006042 0.000774 0.000043 -0.000170 12 H 0.006225 -0.004656 0.002156 0.005388 13 H 0.601228 -0.029560 0.003626 0.000075 14 H -0.029560 0.574533 0.001598 -0.000468 15 O 0.003626 0.001598 8.255536 0.231002 16 H 0.000075 -0.000468 0.231002 0.418373 Mulliken atomic charges: 1 1 C 0.139420 2 C -0.300159 3 C -0.274444 4 C -0.282668 5 C -0.281555 6 H 0.141696 7 H 0.148721 8 H 0.141531 9 H 0.146087 10 H 0.130277 11 H 0.142027 12 H 0.114420 13 H 0.141252 14 H 0.145940 15 O -0.631090 16 H 0.378544 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.281116 2 C -0.009907 3 C 0.001920 4 C -0.026221 5 C 0.005637 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.252545 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.504768 2 C 0.016064 3 C 0.101845 4 C 0.101468 5 C 0.029925 6 H -0.057301 7 H -0.034222 8 H -0.036609 9 H -0.044278 10 H -0.051691 11 H -0.039131 12 H -0.065657 13 H -0.036500 14 H -0.031035 15 O -0.581216 16 H 0.223569 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.447467 2 C -0.054767 3 C 0.005877 4 C -0.003320 5 C -0.037610 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.357647 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 560.2385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7482 Y= -0.0601 Z= 0.1031 Tot= 1.7523 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3463 YY= -38.1305 ZZ= -34.7521 XY= -0.0688 XZ= 0.2514 YZ= 0.3387 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6033 YY= 0.6125 ZZ= 3.9908 XY= -0.0688 XZ= 0.2514 YZ= 0.3387 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9610 YYY= -0.3712 ZZZ= -5.7006 XYY= 2.5129 XXY= -0.7885 XXZ= 3.0860 XZZ= 5.7101 YZZ= 0.5886 YYZ= -0.5017 XYZ= 0.7499 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.1885 YYYY= -246.0044 ZZZZ= -114.9507 XXXY= 1.6314 XXXZ= 1.4127 YYYX= -0.2803 YYYZ= 0.0640 ZZZX= -10.9537 ZZZY= 1.1253 XXYY= -100.6184 XXZZ= -75.2717 YYZZ= -60.8495 XXYZ= 0.6926 YYXZ= -1.8501 ZZXY= -1.2939 N-N= 2.558275024138D+02 E-N=-1.143469944648D+03 KE= 2.692008726935D+02 Exact polarizability: 54.629 0.045 53.013 0.559 0.408 52.274 Approx polarizability: 72.964 0.174 68.943 -1.417 0.760 76.025 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000372863 0.000036640 0.000952642 2 6 0.000023955 -0.000012213 0.000179730 3 6 -0.000000689 -0.000087386 0.000265684 4 6 -0.000157259 -0.000013150 0.000277462 5 6 -0.000031893 0.000112581 0.000186969 6 1 -0.000137485 -0.000034972 -0.000201630 7 1 0.000037535 -0.000133539 -0.000169130 8 1 0.000049933 0.000102104 -0.000089601 9 1 0.000130375 -0.000027426 -0.000113609 10 1 -0.000133174 0.000123380 -0.000153190 11 1 -0.000021730 -0.000025168 0.000104628 12 1 0.000159895 -0.000017007 -0.000335111 13 1 0.000157196 -0.000006126 -0.000262557 14 1 -0.000013403 -0.000004680 0.000080862 15 8 0.000627353 0.000030297 -0.001000864 16 1 -0.000317747 -0.000043335 0.000277715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000864 RMS 0.000264306 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.5975252780D-04 Isotropic polarizability= 53.33 Bohr**3. 1 2 3 1 0.546747D+02 2 0.528640D-01 0.530069D+02 3 0.522725D+00 0.447370D+00 0.522981D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.7872600157D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 10 D= 3.7230176940D-04 Max difference in off-diagonal hyperpolarizabilities= 5.4592215302D-03 ZZY Final packed hyperpolarizability: K= 1 block: 1 1 -0.464756D+02 K= 2 block: 1 2 1 -0.134522D+02 2 -0.416580D+01 -0.157149D+02 K= 3 block: 1 2 3 1 0.245600D+02 2 0.444622D+01 -0.345972D+01 3 -0.193578D+02 0.207774D+02 0.138021D+02 Full mass-weighted force constant matrix: Low frequencies --- -33.3150 -19.6057 -0.0008 -0.0007 -0.0004 16.0486 Low frequencies --- 48.6242 216.4988 276.7970 Diagonal vibrational polarizability: 3.3226706 37.8565611 12.2171369 Diagonal vibrational hyperpolarizability: 4.8655036 -36.4560082 17.1264956 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 -- 48.2975 216.4241 276.7944 Red. masses -- 2.0573 2.0976 1.0461 Frc consts -- 0.0028 0.0579 0.0472 IR Inten -- 0.8343 1.1999 97.2739 Raman Activ -- 0.1326 0.0340 3.1296 Depolar (P) -- 0.6475 0.4305 0.7482 Depolar (U) -- 0.7860 0.6019 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.01 0.02 0.03 0.00 0.01 0.00 2 6 0.00 -0.01 0.15 0.00 0.03 0.01 -0.02 0.01 0.03 3 6 0.08 0.02 -0.15 0.01 -0.04 0.07 -0.01 0.01 0.00 4 6 0.04 -0.03 0.02 0.17 0.04 -0.13 0.00 0.01 -0.01 5 6 0.01 0.01 0.08 -0.03 0.05 0.08 0.02 0.01 -0.02 6 1 0.12 -0.02 -0.05 0.06 0.05 -0.02 0.00 0.03 -0.01 7 1 -0.15 -0.27 0.30 0.02 0.10 -0.04 -0.03 -0.04 0.06 8 1 0.05 0.21 0.39 -0.03 -0.03 -0.07 -0.02 0.03 0.05 9 1 -0.13 0.14 -0.37 0.11 -0.26 0.20 -0.03 0.00 -0.01 10 1 0.35 -0.03 -0.31 -0.17 0.04 0.21 0.01 0.01 0.00 11 1 0.01 0.02 0.07 0.20 -0.07 -0.45 0.02 0.00 0.00 12 1 0.06 -0.16 0.05 0.43 0.25 -0.08 -0.03 0.02 -0.03 13 1 -0.01 0.09 0.07 -0.21 0.17 0.01 0.02 -0.02 -0.03 14 1 -0.01 -0.01 0.14 -0.02 0.02 0.26 0.02 0.01 -0.03 15 8 -0.11 0.01 -0.10 -0.11 -0.09 -0.05 0.00 0.02 0.00 16 1 -0.21 0.06 -0.05 -0.21 -0.07 0.00 0.03 -0.98 0.12 4 5 6 A A A Frequencies -- 396.9189 430.4465 583.1895 Red. masses -- 2.2839 2.7869 1.9126 Frc consts -- 0.2120 0.3042 0.3833 IR Inten -- 3.3079 14.6894 1.1381 Raman Activ -- 0.8074 0.6738 0.7486 Depolar (P) -- 0.4533 0.7306 0.6685 Depolar (U) -- 0.6238 0.8443 0.8013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.13 -0.02 0.11 0.01 0.00 0.08 0.02 2 6 0.08 0.03 -0.07 -0.10 0.10 0.03 0.06 0.07 0.04 3 6 0.10 0.03 -0.02 -0.06 0.03 -0.01 0.11 -0.08 0.01 4 6 0.03 -0.01 0.02 0.04 0.04 0.03 -0.06 -0.12 -0.10 5 6 0.06 -0.11 -0.03 0.15 0.03 -0.09 -0.02 0.10 -0.09 6 1 -0.02 -0.03 0.11 -0.03 0.19 0.00 -0.01 -0.02 0.04 7 1 0.08 0.34 -0.27 -0.14 -0.04 0.11 -0.05 0.00 0.07 8 1 0.23 -0.26 -0.26 -0.17 0.24 0.12 0.04 0.14 0.09 9 1 0.12 0.07 -0.01 -0.12 0.04 -0.07 0.27 -0.27 0.18 10 1 0.08 -0.01 -0.04 -0.02 -0.04 -0.07 -0.12 0.06 0.20 11 1 -0.02 0.06 0.07 0.10 -0.02 0.09 -0.11 0.04 0.37 12 1 -0.05 -0.07 0.00 -0.04 0.07 -0.01 -0.40 -0.41 -0.16 13 1 0.10 -0.44 -0.04 0.27 -0.40 -0.08 -0.18 0.22 -0.14 14 1 0.18 0.03 -0.30 0.36 0.23 -0.45 0.06 0.09 0.16 15 8 -0.19 0.07 0.02 -0.02 -0.25 0.05 -0.03 -0.03 0.03 16 1 -0.33 -0.06 0.12 -0.04 0.12 0.01 -0.07 0.01 0.05 7 8 9 A A A Frequencies -- 705.0822 792.9417 825.7469 Red. masses -- 2.3787 1.7205 2.9110 Frc consts -- 0.6967 0.6373 1.1695 IR Inten -- 4.3379 0.8790 14.5283 Raman Activ -- 0.9463 1.5575 10.3515 Depolar (P) -- 0.6225 0.1958 0.0890 Depolar (U) -- 0.7673 0.3275 0.1635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 -0.14 -0.04 0.00 -0.03 0.17 0.04 0.18 2 6 0.02 0.16 -0.05 -0.03 0.16 0.10 -0.05 0.13 0.04 3 6 0.13 0.01 0.01 0.02 -0.01 0.08 -0.05 -0.04 -0.08 4 6 0.03 -0.05 0.05 0.02 -0.09 0.00 -0.08 0.00 -0.05 5 6 -0.09 -0.15 0.07 -0.03 -0.05 -0.05 -0.09 -0.09 0.10 6 1 -0.18 0.05 -0.11 -0.01 -0.18 -0.02 0.31 0.05 0.08 7 1 -0.06 -0.21 0.18 0.17 0.53 -0.10 -0.28 0.27 -0.09 8 1 0.01 0.44 0.22 -0.14 -0.17 -0.26 -0.03 0.06 -0.02 9 1 0.29 -0.08 0.17 -0.32 0.12 -0.26 0.07 -0.25 0.05 10 1 -0.15 -0.08 0.10 0.40 -0.12 -0.16 -0.27 0.04 0.07 11 1 -0.13 0.11 -0.22 0.02 -0.10 -0.05 -0.18 0.12 -0.10 12 1 0.26 -0.04 0.13 0.00 0.02 -0.02 0.02 -0.16 0.01 13 1 0.07 -0.28 0.12 -0.11 0.12 -0.07 -0.06 -0.45 0.08 14 1 0.03 -0.04 -0.10 -0.01 -0.08 0.15 -0.15 -0.06 -0.24 15 8 0.02 0.02 0.01 0.04 -0.02 -0.03 0.12 -0.01 -0.13 16 1 0.25 -0.05 -0.11 0.10 -0.01 -0.07 -0.18 -0.01 0.05 10 11 12 A A A Frequencies -- 859.0660 897.5530 906.6693 Red. masses -- 2.0923 2.2764 2.4363 Frc consts -- 0.9098 1.0805 1.1800 IR Inten -- 1.1570 4.0532 2.5492 Raman Activ -- 2.2448 6.5691 5.0867 Depolar (P) -- 0.5442 0.1301 0.0664 Depolar (U) -- 0.7048 0.2302 0.1245 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.01 0.05 -0.09 0.02 -0.03 0.08 -0.01 2 6 0.13 -0.05 0.00 0.14 0.15 -0.02 0.03 -0.05 0.02 3 6 0.02 -0.12 0.05 -0.20 0.05 -0.06 -0.06 0.15 0.02 4 6 -0.13 -0.07 0.02 0.00 -0.11 0.03 -0.11 -0.14 -0.15 5 6 -0.10 0.12 -0.01 0.03 0.00 -0.05 0.10 -0.09 0.13 6 1 0.03 0.05 0.02 0.03 -0.31 0.07 0.00 0.33 -0.08 7 1 0.11 -0.11 0.03 0.05 -0.06 0.10 0.25 -0.03 0.04 8 1 0.00 0.04 0.01 0.34 0.27 0.20 0.04 -0.09 -0.01 9 1 -0.08 0.19 -0.09 -0.02 0.16 0.10 -0.07 0.16 0.01 10 1 0.29 -0.16 -0.10 -0.40 -0.13 -0.06 0.09 0.46 0.11 11 1 -0.04 -0.27 -0.45 0.23 -0.44 -0.07 -0.15 -0.11 -0.22 12 1 0.25 0.30 0.08 0.09 0.09 0.02 -0.08 -0.09 -0.15 13 1 0.09 -0.23 0.04 0.03 0.15 -0.03 0.02 -0.11 0.10 14 1 0.08 0.29 -0.33 -0.01 -0.05 0.09 0.43 0.07 0.30 15 8 0.00 0.00 0.00 -0.03 0.01 0.03 0.02 0.00 -0.01 16 1 -0.05 -0.02 0.03 -0.10 -0.01 0.07 0.05 0.02 -0.03 13 14 15 A A A Frequencies -- 936.0659 1005.1446 1032.2083 Red. masses -- 1.5683 1.7708 1.8144 Frc consts -- 0.8096 1.0541 1.1390 IR Inten -- 1.9551 10.4573 34.7260 Raman Activ -- 1.3395 4.5985 4.6988 Depolar (P) -- 0.5959 0.7335 0.7216 Depolar (U) -- 0.7468 0.8463 0.8383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.05 -0.02 -0.07 0.07 0.05 0.15 0.04 -0.11 2 6 0.01 -0.02 0.10 0.05 -0.05 -0.03 0.05 0.01 0.01 3 6 -0.03 0.03 -0.07 -0.06 0.05 0.04 -0.06 0.00 -0.01 4 6 0.03 -0.02 0.01 0.14 -0.03 0.02 0.04 0.00 -0.02 5 6 -0.03 0.12 0.03 -0.12 -0.01 -0.01 -0.05 -0.03 0.01 6 1 -0.05 -0.24 -0.04 -0.05 0.26 0.01 0.13 0.16 -0.11 7 1 0.12 0.22 -0.04 0.19 -0.17 0.07 0.39 -0.02 0.08 8 1 0.17 -0.29 -0.06 0.06 0.02 0.05 -0.34 0.08 -0.15 9 1 0.05 -0.28 0.04 -0.09 0.11 -0.01 -0.21 -0.27 -0.12 10 1 -0.16 0.25 0.11 0.04 0.01 -0.03 0.07 0.21 0.04 11 1 0.04 -0.03 0.06 0.32 -0.18 0.42 0.00 0.06 0.10 12 1 0.24 -0.32 0.13 -0.13 -0.15 -0.05 0.11 -0.35 0.05 13 1 0.28 -0.12 0.14 -0.49 -0.34 -0.19 0.11 -0.09 0.07 14 1 0.09 0.27 -0.29 -0.06 0.05 -0.11 -0.35 -0.16 -0.25 15 8 0.03 0.00 -0.03 0.05 0.00 -0.06 -0.09 0.01 0.10 16 1 0.20 -0.03 -0.13 0.00 0.00 -0.03 -0.01 0.00 0.07 16 17 18 A A A Frequencies -- 1046.8044 1094.7365 1160.6365 Red. masses -- 2.0716 1.6211 1.2621 Frc consts -- 1.3375 1.1446 1.0017 IR Inten -- 1.2497 6.4624 68.5301 Raman Activ -- 6.4769 5.2111 2.3340 Depolar (P) -- 0.7230 0.7461 0.6264 Depolar (U) -- 0.8392 0.8546 0.7703 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.03 -0.02 0.14 -0.03 0.05 -0.04 -0.05 2 6 -0.14 -0.03 -0.06 0.01 -0.04 0.10 -0.03 0.02 0.02 3 6 0.10 0.15 0.04 0.00 0.00 -0.07 0.03 -0.02 -0.01 4 6 0.01 -0.14 0.04 -0.02 -0.01 0.07 -0.02 0.01 -0.04 5 6 -0.04 0.05 -0.07 0.02 -0.07 -0.08 0.00 0.02 0.07 6 1 0.00 -0.12 0.10 -0.01 0.43 -0.08 0.34 0.03 -0.26 7 1 -0.29 -0.05 -0.07 -0.06 0.20 -0.06 -0.29 0.13 -0.09 8 1 -0.25 0.07 -0.03 0.37 -0.31 0.06 0.10 -0.06 0.01 9 1 0.20 0.24 0.12 0.20 0.03 0.11 0.13 0.18 0.06 10 1 0.14 0.40 0.15 -0.19 0.03 0.04 0.02 0.00 0.01 11 1 0.16 -0.37 -0.11 0.04 -0.13 -0.11 0.23 -0.29 0.15 12 1 0.28 -0.12 0.13 0.13 0.10 0.10 -0.19 0.20 -0.12 13 1 0.10 0.08 -0.01 0.00 0.22 -0.06 -0.18 -0.24 -0.03 14 1 -0.20 -0.04 -0.14 -0.37 -0.33 0.01 -0.02 0.05 -0.10 15 8 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.06 0.01 0.04 16 1 -0.18 -0.01 0.11 0.06 0.01 -0.03 0.45 0.00 -0.25 19 20 21 A A A Frequencies -- 1197.8520 1230.8266 1250.8620 Red. masses -- 1.5102 1.3964 1.3436 Frc consts -- 1.2767 1.2464 1.2386 IR Inten -- 17.3143 1.4189 6.0876 Raman Activ -- 7.3631 10.0538 7.0824 Depolar (P) -- 0.7484 0.7370 0.7366 Depolar (U) -- 0.8561 0.8486 0.8483 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 -0.03 0.03 -0.05 0.01 0.01 -0.08 -0.01 2 6 -0.03 -0.06 0.04 -0.06 0.02 -0.03 -0.07 0.02 0.05 3 6 -0.01 0.08 -0.03 0.00 0.04 0.11 0.07 0.03 -0.06 4 6 0.06 -0.05 0.06 0.03 -0.06 -0.08 -0.04 -0.01 0.00 5 6 -0.07 -0.02 -0.05 -0.01 0.06 0.01 0.01 0.04 0.03 6 1 0.22 -0.27 -0.07 0.05 0.33 -0.07 -0.14 0.30 0.02 7 1 0.04 0.05 -0.03 -0.01 -0.05 0.02 0.57 0.01 0.16 8 1 -0.10 -0.12 -0.05 0.52 -0.10 0.18 -0.23 -0.07 -0.12 9 1 0.11 0.11 0.09 -0.14 0.13 -0.03 0.20 0.01 0.06 10 1 -0.31 -0.31 -0.10 -0.02 -0.43 -0.14 -0.27 -0.32 -0.09 11 1 -0.27 0.35 -0.16 -0.20 0.25 -0.06 0.10 -0.20 -0.02 12 1 0.04 -0.01 0.04 0.04 -0.24 -0.05 -0.12 0.21 -0.07 13 1 -0.22 -0.06 -0.12 0.20 0.04 0.08 -0.08 -0.11 -0.02 14 1 0.42 0.24 0.18 -0.19 -0.01 -0.20 -0.02 0.04 -0.06 15 8 -0.03 0.00 0.03 0.00 0.00 0.01 0.02 0.01 0.00 16 1 0.11 -0.01 -0.04 0.02 0.01 -0.01 -0.22 0.02 0.14 22 23 24 A A A Frequencies -- 1294.4430 1318.9643 1321.9691 Red. masses -- 1.4013 1.3398 1.3206 Frc consts -- 1.3834 1.3732 1.3597 IR Inten -- 5.1687 0.6188 0.3347 Raman Activ -- 5.4229 4.2966 3.7868 Depolar (P) -- 0.7424 0.7413 0.7353 Depolar (U) -- 0.8522 0.8514 0.8475 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.08 -0.04 -0.03 0.07 -0.05 0.06 0.09 2 6 -0.02 0.04 -0.05 0.09 -0.03 0.03 -0.02 0.00 -0.02 3 6 0.02 0.01 0.00 0.01 0.05 0.02 -0.02 -0.03 -0.02 4 6 -0.06 -0.01 0.08 -0.04 0.05 -0.05 0.01 -0.03 -0.02 5 6 0.04 0.03 -0.07 0.00 -0.02 -0.04 0.09 0.03 0.02 6 1 0.23 0.31 -0.13 0.06 0.27 -0.04 0.16 -0.35 0.01 7 1 0.19 -0.12 0.08 -0.23 0.06 -0.07 0.38 -0.13 0.12 8 1 0.10 0.05 0.03 -0.50 0.13 -0.14 -0.18 0.05 -0.06 9 1 -0.18 -0.44 -0.14 0.01 0.09 0.03 0.17 0.36 0.12 10 1 0.07 0.18 0.07 -0.17 -0.37 -0.12 -0.02 0.00 0.00 11 1 -0.12 0.02 -0.14 0.11 -0.13 0.07 -0.16 0.18 -0.08 12 1 0.24 0.00 0.19 0.24 -0.34 0.11 0.01 -0.05 -0.02 13 1 -0.35 -0.03 -0.24 0.16 0.15 0.05 -0.05 -0.02 -0.04 14 1 0.11 0.03 0.13 0.04 -0.01 0.06 -0.40 -0.23 -0.13 15 8 -0.02 0.01 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.02 16 1 0.29 -0.01 -0.18 0.24 -0.02 -0.15 0.31 -0.03 -0.20 25 26 27 A A A Frequencies -- 1353.5646 1361.2605 1369.6462 Red. masses -- 1.3550 1.4223 1.4616 Frc consts -- 1.4626 1.5528 1.6155 IR Inten -- 0.8058 0.2478 0.9714 Raman Activ -- 5.8975 0.9967 2.0324 Depolar (P) -- 0.7457 0.7432 0.7498 Depolar (U) -- 0.8543 0.8527 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.07 0.03 0.02 -0.01 0.00 0.07 -0.07 2 6 0.05 0.02 0.05 -0.09 0.03 -0.01 0.00 -0.03 0.00 3 6 -0.05 -0.06 -0.01 0.00 -0.08 0.01 0.05 0.08 0.05 4 6 0.01 -0.01 0.02 -0.06 0.11 -0.04 -0.08 0.03 -0.02 5 6 0.07 0.06 0.01 -0.02 -0.05 -0.02 0.10 0.02 0.05 6 1 -0.25 0.27 0.05 0.12 -0.10 -0.06 -0.14 -0.43 0.10 7 1 -0.26 0.14 -0.07 0.30 -0.07 0.11 -0.14 0.00 -0.05 8 1 -0.13 0.03 -0.04 0.26 -0.10 0.06 0.10 -0.05 0.03 9 1 0.13 0.40 0.11 0.16 0.37 0.10 -0.17 -0.30 -0.11 10 1 0.06 0.17 0.06 0.10 0.03 0.03 -0.11 -0.32 -0.10 11 1 -0.21 0.26 -0.13 0.19 -0.18 0.12 0.08 -0.18 -0.02 12 1 0.16 -0.20 0.10 0.34 -0.45 0.19 0.19 -0.21 0.10 13 1 -0.42 -0.18 -0.22 -0.04 0.04 -0.02 -0.40 -0.25 -0.17 14 1 -0.04 0.01 -0.06 0.28 0.09 0.16 -0.20 -0.15 -0.03 15 8 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.01 16 1 -0.15 0.00 0.10 -0.09 0.00 0.07 -0.10 0.01 0.07 28 29 30 A A A Frequencies -- 1449.2637 1510.5044 1513.8838 Red. masses -- 1.2110 1.0950 1.0776 Frc consts -- 1.4987 1.4720 1.4551 IR Inten -- 52.6284 6.3350 0.5032 Raman Activ -- 7.8924 12.4987 14.3629 Depolar (P) -- 0.7196 0.7478 0.7427 Depolar (U) -- 0.8370 0.8557 0.8524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 2 6 0.02 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.06 -0.01 3 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.04 0.01 0.00 4 6 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.02 0.00 0.00 0.01 -0.06 0.05 0.00 0.01 -0.01 6 1 0.64 -0.04 -0.53 -0.04 -0.01 0.05 0.04 0.00 -0.04 7 1 -0.08 -0.03 0.00 0.09 0.16 -0.10 0.21 0.45 -0.28 8 1 -0.08 0.00 -0.05 0.00 0.15 0.15 -0.01 0.41 0.41 9 1 0.00 -0.02 0.00 -0.05 0.02 -0.06 0.23 -0.18 0.25 10 1 0.00 -0.01 -0.01 -0.07 0.01 0.04 0.31 -0.08 -0.20 11 1 -0.02 0.02 -0.05 0.01 -0.05 -0.08 0.00 0.00 0.00 12 1 -0.02 -0.01 -0.01 -0.07 -0.05 -0.01 0.01 -0.01 0.01 13 1 -0.05 0.08 -0.03 -0.30 0.59 -0.05 0.05 -0.12 0.00 14 1 -0.05 -0.01 -0.10 0.15 0.18 -0.61 -0.03 -0.04 0.12 15 8 0.05 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.41 0.03 0.29 0.04 -0.01 -0.03 -0.01 -0.01 0.01 31 32 33 A A A Frequencies -- 1527.1964 1544.9034 3021.6745 Red. masses -- 1.0847 1.1035 1.0733 Frc consts -- 1.4906 1.5518 5.7740 IR Inten -- 5.8108 1.5154 28.4601 Raman Activ -- 13.6254 7.4519 94.2263 Depolar (P) -- 0.7496 0.4890 0.2238 Depolar (U) -- 0.8569 0.6568 0.3657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 0.01 0.03 0.01 0.00 0.00 0.00 3 6 0.04 -0.02 0.00 -0.05 0.03 -0.01 0.00 0.00 0.01 4 6 -0.03 -0.04 -0.05 -0.03 -0.03 -0.03 0.01 -0.02 -0.07 5 6 0.00 0.00 0.00 0.01 -0.02 0.02 -0.01 0.00 0.01 6 1 0.03 -0.01 -0.03 -0.03 0.00 0.03 0.01 0.00 0.01 7 1 0.08 0.18 -0.11 -0.10 -0.20 0.13 0.00 0.01 0.02 8 1 -0.01 0.15 0.15 0.00 -0.19 -0.19 0.00 0.01 -0.01 9 1 -0.21 0.17 -0.23 0.28 -0.23 0.31 0.06 -0.01 -0.07 10 1 -0.29 0.07 0.19 0.37 -0.10 -0.26 -0.03 0.03 -0.06 11 1 -0.07 0.17 0.53 -0.07 0.12 0.38 0.16 0.11 -0.05 12 1 0.43 0.37 0.07 0.31 0.27 0.05 -0.32 0.13 0.89 13 1 0.02 -0.03 0.00 -0.09 0.17 -0.01 0.07 0.01 -0.18 14 1 -0.01 -0.02 0.03 0.05 0.05 -0.18 0.00 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 -0.01 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3044.3082 3055.7139 3068.4624 Red. masses -- 1.0666 1.0635 1.0632 Frc consts -- 5.8240 5.8510 5.8983 IR Inten -- 30.4018 23.8476 35.8035 Raman Activ -- 49.2452 42.7461 103.3740 Depolar (P) -- 0.3385 0.5223 0.1224 Depolar (U) -- 0.5058 0.6862 0.2181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 -0.06 -0.01 3 6 0.00 0.00 0.00 0.06 -0.02 -0.02 0.03 -0.01 -0.01 4 6 0.00 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 5 6 -0.01 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 0.01 0.09 0.02 0.01 0.03 -0.09 -0.02 -0.13 7 1 0.00 0.00 0.01 0.05 -0.20 -0.33 -0.09 0.33 0.57 8 1 0.00 0.00 -0.01 -0.08 -0.12 0.15 0.22 0.35 -0.41 9 1 -0.05 0.00 0.06 -0.51 0.06 0.57 -0.25 0.03 0.28 10 1 0.00 0.00 -0.01 -0.15 0.19 -0.36 -0.06 0.07 -0.14 11 1 -0.11 -0.08 0.02 0.11 0.08 -0.02 0.09 0.06 -0.01 12 1 0.05 -0.02 -0.14 -0.02 0.00 0.03 0.00 0.00 -0.01 13 1 0.35 0.05 -0.83 -0.01 0.00 0.03 -0.01 0.00 0.02 14 1 -0.18 0.28 0.08 0.01 -0.02 0.00 -0.01 0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3092.1279 3102.7885 3104.6875 Red. masses -- 1.0987 1.0948 1.0911 Frc consts -- 6.1895 6.2097 6.1967 IR Inten -- 28.5518 31.5291 14.0464 Raman Activ -- 20.1963 110.3485 170.0813 Depolar (P) -- 0.5202 0.4494 0.2030 Depolar (U) -- 0.6844 0.6201 0.3375 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.01 0.00 -0.01 -0.04 -0.01 -0.06 2 6 0.02 0.01 -0.05 0.01 0.01 -0.03 -0.01 -0.01 0.01 3 6 0.01 -0.02 0.06 -0.01 0.00 0.01 0.00 -0.01 0.04 4 6 0.02 0.01 0.00 -0.06 -0.04 0.02 0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 6 1 -0.17 -0.04 -0.24 0.08 0.02 0.12 0.47 0.11 0.69 7 1 -0.04 0.18 0.29 -0.02 0.11 0.16 -0.01 0.01 0.01 8 1 -0.17 -0.28 0.31 -0.10 -0.17 0.19 0.09 0.15 -0.16 9 1 0.17 -0.02 -0.17 0.11 -0.02 -0.12 0.12 -0.02 -0.12 10 1 -0.25 0.30 -0.55 -0.03 0.03 -0.05 -0.15 0.18 -0.32 11 1 -0.22 -0.16 0.04 0.70 0.52 -0.11 -0.11 -0.08 0.02 12 1 0.01 0.00 -0.02 0.06 -0.04 -0.18 0.01 0.00 -0.01 13 1 0.00 0.00 0.00 0.02 0.00 -0.06 -0.05 -0.01 0.13 14 1 -0.01 0.01 0.00 -0.05 0.08 0.02 -0.03 0.06 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 40 41 42 A A A Frequencies -- 3113.7043 3116.4620 3733.4294 Red. masses -- 1.0973 1.1032 1.0658 Frc consts -- 6.2679 6.3128 8.7526 IR Inten -- 24.6861 75.7456 4.4118 Raman Activ -- 103.5816 63.7346 43.7854 Depolar (P) -- 0.3294 0.7381 0.2513 Depolar (U) -- 0.4956 0.8493 0.4017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 2 6 0.01 0.00 -0.03 -0.02 -0.01 0.06 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 -0.01 -0.01 0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 5 6 -0.05 0.06 0.03 -0.02 0.02 0.02 0.00 0.00 0.00 6 1 0.13 0.03 0.19 -0.17 -0.04 -0.24 -0.01 0.00 -0.01 7 1 -0.03 0.12 0.18 0.05 -0.23 -0.37 0.00 0.00 0.00 8 1 -0.07 -0.12 0.13 0.18 0.31 -0.33 0.00 0.00 0.00 9 1 -0.08 0.01 0.08 0.22 -0.03 -0.23 0.00 0.00 0.00 10 1 0.04 -0.05 0.09 -0.15 0.17 -0.32 0.00 0.00 0.00 11 1 -0.04 -0.03 0.01 0.16 0.12 -0.03 0.00 0.00 0.00 12 1 0.01 -0.01 -0.04 0.04 -0.02 -0.13 0.00 0.00 0.00 13 1 0.10 0.03 -0.24 0.07 0.02 -0.18 0.00 0.00 0.00 14 1 0.45 -0.73 -0.16 0.17 -0.28 -0.06 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.05 16 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.49 -0.12 -0.86 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 86.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 338.97233 536.77043 679.07734 X 0.99985 -0.00263 0.01703 Y 0.00255 0.99999 0.00484 Z -0.01704 -0.00480 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25552 0.16136 0.12755 Rotational constants (GHZ): 5.32415 3.36222 2.65764 Zero-point vibrational energy 382286.0 (Joules/Mol) 91.36854 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.49 311.39 398.24 571.08 619.32 (Kelvin) 839.08 1014.45 1140.86 1188.06 1236.00 1291.38 1304.49 1346.79 1446.18 1485.12 1506.12 1575.08 1669.89 1723.44 1770.88 1799.71 1862.41 1897.69 1902.02 1947.48 1958.55 1970.61 2085.16 2173.28 2178.14 2197.29 2222.77 4347.51 4380.08 4396.49 4414.83 4448.88 4464.22 4466.95 4479.92 4483.89 5371.57 Zero-point correction= 0.145605 (Hartree/Particle) Thermal correction to Energy= 0.151776 Thermal correction to Enthalpy= 0.152720 Thermal correction to Gibbs Free Energy= 0.115535 Sum of electronic and zero-point Energies= -271.619626 Sum of electronic and thermal Energies= -271.613456 Sum of electronic and thermal Enthalpies= -271.612512 Sum of electronic and thermal Free Energies= -271.649697 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.241 22.799 78.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.271 Rotational 0.889 2.981 26.316 Vibrational 93.463 16.837 12.675 Vibration 1 0.595 1.978 4.886 Vibration 2 0.645 1.816 1.989 Vibration 3 0.678 1.716 1.553 Vibration 4 0.763 1.477 0.974 Vibration 5 0.792 1.404 0.857 Vibration 6 0.940 1.068 0.479 Q Log10(Q) Ln(Q) Total Bot 0.720749D-53 -53.142216 -122.364474 Total V=0 0.678130D+14 13.831313 31.847775 Vib (Bot) 0.182492D-65 -65.738755 -151.369078 Vib (Bot) 1 0.428089D+01 0.631534 1.454162 Vib (Bot) 2 0.915324D+00 -0.038425 -0.088477 Vib (Bot) 3 0.695771D+00 -0.157534 -0.362735 Vib (Bot) 4 0.450060D+00 -0.346729 -0.798374 Vib (Bot) 5 0.404645D+00 -0.392926 -0.904745 Vib (Bot) 6 0.260456D+00 -0.584266 -1.345322 Vib (V=0) 0.171701D+02 1.234774 2.843172 Vib (V=0) 1 0.480999D+01 0.682145 1.570696 Vib (V=0) 2 0.154298D+01 0.188362 0.433719 Vib (V=0) 3 0.135679D+01 0.132514 0.305125 Vib (V=0) 4 0.117272D+01 0.069195 0.159327 Vib (V=0) 5 0.114322D+01 0.058131 0.133853 Vib (V=0) 6 0.106377D+01 0.026848 0.061820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313875D+08 7.496757 17.261921 Rotational 0.125829D+06 5.099782 11.742683 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006963 -0.000014422 0.000004560 2 6 0.000008647 -0.000006380 0.000002233 3 6 0.000000678 0.000004373 -0.000003404 4 6 -0.000002134 0.000010955 -0.000006158 5 6 -0.000005925 0.000004913 -0.000001586 6 1 -0.000011820 -0.000013081 0.000008728 7 1 -0.000004953 -0.000010066 0.000004321 8 1 0.000007831 -0.000010145 0.000006978 9 1 -0.000002933 0.000007282 -0.000002890 10 1 0.000010911 0.000006358 -0.000001471 11 1 -0.000001167 0.000018550 -0.000007592 12 1 0.000009121 0.000010334 -0.000003808 13 1 -0.000014664 0.000003517 -0.000004717 14 1 -0.000007520 0.000002192 -0.000003044 15 8 0.000019571 -0.000005412 -0.000008313 16 1 0.000001319 -0.000008969 0.000016163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019571 RMS 0.000008394 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000007( 1) -0.000014( 17) 0.000005( 33) 2 C 0.000009( 2) -0.000006( 18) 0.000002( 34) 3 C 0.000001( 3) 0.000004( 19) -0.000003( 35) 4 C -0.000002( 4) 0.000011( 20) -0.000006( 36) 5 C -0.000006( 5) 0.000005( 21) -0.000002( 37) 6 H -0.000012( 6) -0.000013( 22) 0.000009( 38) 7 H -0.000005( 7) -0.000010( 23) 0.000004( 39) 8 H 0.000008( 8) -0.000010( 24) 0.000007( 40) 9 H -0.000003( 9) 0.000007( 25) -0.000003( 41) 10 H 0.000011( 10) 0.000006( 26) -0.000001( 42) 11 H -0.000001( 11) 0.000019( 27) -0.000008( 43) 12 H 0.000009( 12) 0.000010( 28) -0.000004( 44) 13 H -0.000015( 13) 0.000004( 29) -0.000005( 45) 14 H -0.000008( 14) 0.000002( 30) -0.000003( 46) 15 O 0.000020( 15) -0.000005( 31) -0.000008( 47) 16 H 0.000001( 16) -0.000009( 32) 0.000016( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000019571 RMS 0.000008394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00020 0.00327 0.00398 0.01335 0.02238 Eigenvalues --- 0.02795 0.03795 0.04095 0.04631 0.04946 Eigenvalues --- 0.05170 0.05366 0.05629 0.05794 0.07095 Eigenvalues --- 0.07483 0.07570 0.09085 0.10849 0.12639 Eigenvalues --- 0.14505 0.15740 0.17021 0.17070 0.19732 Eigenvalues --- 0.21993 0.23970 0.35290 0.36105 0.48730 Eigenvalues --- 0.51087 0.59451 0.65422 0.72931 0.76171 Eigenvalues --- 0.77568 0.80661 0.80930 0.83608 0.91308 Eigenvalues --- 0.92707 1.00510 Angle between quadratic step and forces= 80.59 degrees. Linear search not attempted -- first point. TrRot= 0.000034 0.000144 -0.000172 -0.000035 -0.000042 -0.000035 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.54112 -0.00001 0.00000 0.00030 0.00041 -1.54071 Y1 0.32780 -0.00001 0.00000 0.00040 0.00065 0.32845 Z1 -1.09493 0.00000 0.00000 -0.00004 -0.00028 -1.09521 X2 -1.55844 0.00001 0.00000 0.00038 0.00037 -1.55807 Y2 0.54695 -0.00001 0.00000 -0.00196 -0.00170 0.54525 Z2 1.83443 0.00000 0.00000 0.00029 0.00005 1.83448 X3 1.25518 0.00000 0.00000 0.00036 0.00031 1.25550 Y3 0.53672 0.00000 0.00000 0.00170 0.00176 0.53847 Z3 2.69475 0.00000 0.00000 -0.00004 -0.00016 2.69459 X4 2.79635 0.00000 0.00000 0.00029 0.00031 2.79666 Y4 -0.09071 0.00001 0.00000 -0.00020 -0.00025 -0.09096 Z4 0.29505 -0.00001 0.00000 0.00057 0.00051 0.29557 X5 1.18214 -0.00001 0.00000 0.00069 0.00088 1.18302 Y5 1.02937 0.00000 0.00000 -0.00056 -0.00050 1.02887 Z5 -1.84718 0.00000 0.00000 0.00014 0.00002 -1.84716 X6 -2.93970 -0.00001 0.00000 0.00102 0.00125 -2.93846 Y6 1.56751 -0.00001 0.00000 0.00193 0.00228 1.56979 Z6 -1.97663 0.00001 0.00000 0.00099 0.00069 -1.97594 X7 -2.51278 0.00000 0.00000 -0.00274 -0.00266 -2.51543 Y7 2.28170 -0.00001 0.00000 -0.00439 -0.00407 2.27763 Z7 2.43994 0.00000 0.00000 0.00227 0.00199 2.44193 X8 -2.64384 0.00001 0.00000 0.00329 0.00315 -2.64070 Y8 -1.03038 -0.00001 0.00000 -0.00467 -0.00434 -1.03472 Z8 2.62037 0.00001 0.00000 -0.00101 -0.00129 2.61907 X9 1.79221 0.00000 0.00000 -0.00118 -0.00112 1.79109 Y9 2.41453 0.00001 0.00000 0.00329 0.00331 2.41783 Z9 3.38685 0.00000 0.00000 -0.00308 -0.00317 3.38368 X10 1.61513 0.00001 0.00000 0.00178 0.00158 1.61671 Y10 -0.79207 0.00001 0.00000 0.00438 0.00442 -0.78765 Z10 4.23982 0.00000 0.00000 0.00194 0.00184 4.24166 X11 4.72312 0.00000 0.00000 0.00055 0.00062 4.72374 Y11 0.66107 0.00002 0.00000 -0.00082 -0.00100 0.66008 Z11 0.35168 -0.00001 0.00000 0.00028 0.00031 0.35199 X12 2.97148 0.00001 0.00000 -0.00061 -0.00073 2.97075 Y12 -2.14847 0.00001 0.00000 -0.00039 -0.00045 -2.14892 Z12 0.05781 0.00000 0.00000 0.00160 0.00155 0.05937 X13 1.39028 -0.00001 0.00000 0.00125 0.00158 1.39186 Y13 3.09533 0.00000 0.00000 -0.00061 -0.00056 3.09477 Z13 -1.86225 0.00000 0.00000 -0.00055 -0.00066 -1.86292 X14 1.65453 -0.00001 0.00000 0.00047 0.00069 1.65521 Y14 0.32862 0.00000 0.00000 -0.00131 -0.00128 0.32735 Z14 -3.73527 0.00000 0.00000 0.00037 0.00027 -3.73500 X15 -2.22559 0.00002 0.00000 -0.00128 -0.00132 -2.22690 Y15 -2.14276 -0.00001 0.00000 0.00157 0.00187 -2.14089 Z15 -1.95122 -0.00001 0.00000 -0.00211 -0.00238 -1.95360 X16 -1.05044 0.00000 0.00000 -0.00516 -0.00530 -1.05575 Y16 -3.33653 -0.00001 0.00000 -0.00035 -0.00013 -3.33665 Z16 -1.20525 0.00002 0.00000 0.00094 0.00072 -1.20453 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005303 0.001800 NO RMS Displacement 0.001886 0.001200 NO Predicted change in Energy=-1.585679D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C5H10O1|PCUSER|16-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Cyclopentanol||0,1|C,-0.81552512 82,0.1734650284,-0.5794135848|C,-0.8246917265,0.28943488,0.9707368096| C,0.664214955,0.2840179801,1.4260011991|C,1.4797654015,-0.0480006561,0 .1561357757|C,0.6255621177,0.5447173119,-0.9774845163|H,-1.5556230682, 0.8294895291,-1.0459874788|H,-1.3297054904,1.207425952,1.2911599954|H, -1.3990616935,-0.5452544689,1.3866376957|H,0.9483988149,1.2777123451,1 .7922451576|H,0.8546901209,-0.4191441834,2.2436184963|H,2.4993681771,0 .349825263,0.1861011764|H,1.5724395377,-1.1369205713,0.0305926321|H,0. 7357054216,1.637979269,-0.9854624787|H,0.8755377991,0.173899129,-1.976 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AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 1 hours 20 minutes 58.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 01:15:09 2010.