Entering Gaussian System, Link 0=g03 Input=d0005.gjf Output=d0005.log Initial command: l1.exe .\gxx.inp d0005.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5936. 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; ---------------- Furfuryl alcohol ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.24063 0.1984 0.18216 C -1.2537 0.19736 1.54448 C 0.01754 0.1998 2.03273 C 0.88091 0.20938 0.89014 C 0.0745 0.21152 -0.21211 H -2.2304 0.19794 2.00412 H 0.30704 0.19826 3.07453 H 1.96214 0.21055 0.88413 C 0.33563 0.17821 -1.68553 H -0.62942 0.25683 -2.20808 H 0.94601 1.03454 -1.99005 O 1.07976 -0.96421 -2.10581 H 0.60227 -1.74921 -1.79373 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 8 0 -1.240631 0.198400 0.182161 2 6 0 -1.253702 0.197363 1.544484 3 6 0 0.017545 0.199801 2.032727 4 6 0 0.880912 0.209377 0.890140 5 6 0 0.074502 0.211518 -0.212111 6 1 0 -2.230403 0.197945 2.004125 7 1 0 0.307035 0.198260 3.074527 8 1 0 1.962141 0.210546 0.884128 9 6 0 0.335629 0.178207 -1.685533 10 1 0 -0.629424 0.256829 -2.208078 11 1 0 0.946006 1.034535 -1.990045 12 8 0 1.079763 -0.964212 -2.105809 13 1 0 0.602270 -1.749211 -1.793726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.362386 0.000000 3 C 2.237767 1.361784 0.000000 4 C 2.236582 2.232686 1.432131 0.000000 5 C 1.373025 2.202261 2.245591 1.365745 0.000000 6 H 2.073451 1.079451 2.248130 3.304750 3.197573 7 H 3.280404 2.185619 1.081274 2.258540 3.294880 8 H 3.278819 3.282970 2.258506 1.081247 2.182870 9 C 2.444030 3.599909 3.731903 2.632944 1.496753 10 H 2.467840 3.804600 4.290250 3.447074 2.116943 11 H 3.193586 4.246466 4.212069 2.996764 2.144278 12 O 3.459871 4.485416 4.428399 3.223750 2.445196 13 H 3.330706 4.286890 4.333855 3.334193 2.573811 6 7 8 9 10 6 H 0.000000 7 H 2.753971 0.000000 8 H 4.339583 2.745428 0.000000 9 C 4.494272 4.760188 3.041339 0.000000 10 H 4.506579 5.365287 4.034859 1.100255 0.000000 11 H 5.171349 5.172769 3.157905 1.094799 1.770408 12 O 5.403643 5.365103 3.331422 1.426706 2.103026 13 H 5.122414 5.251637 3.586196 1.948780 2.390179 11 12 13 11 H 0.000000 12 O 2.006560 0.000000 13 H 2.811750 0.970371 0.000000 Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 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 8 0 0.638781 -1.097102 -0.006015 2 6 0 1.894060 -0.605931 -0.203807 3 6 0 1.897146 0.751306 -0.092663 4 6 0 0.547109 1.127942 0.201525 5 6 0 -0.181877 -0.026040 0.248041 6 1 0 2.658618 -1.340564 -0.406242 7 1 0 2.751956 1.404279 -0.202571 8 1 0 0.162751 2.126776 0.355452 9 6 0 -1.632463 -0.325855 0.462934 10 1 0 -1.759443 -1.418638 0.479134 11 1 0 -1.968150 0.059317 1.431201 12 8 0 -2.489892 0.298009 -0.491581 13 1 0 -2.180688 0.033050 -1.372381 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0670037 1.8904872 1.6130801 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 1.207120898959 -2.073223228902 -0.011367608835 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 O1 Shell 2 SP 3 bf 2 - 5 1.207120898959 -2.073223228902 -0.011367608835 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 O1 Shell 3 SP 1 bf 6 - 9 1.207120898959 -2.073223228902 -0.011367608835 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 1.207120898959 -2.073223228902 -0.011367608835 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.579253842436 -1.145043674092 -0.385139520688 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 3.579253842436 -1.145043674092 -0.385139520688 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 3.579253842436 -1.145043674092 -0.385139520688 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.579253842436 -1.145043674092 -0.385139520688 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.585085588838 1.419762294541 -0.175107118021 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 3.585085588838 1.419762294541 -0.175107118021 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 3.585085588838 1.419762294541 -0.175107118021 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.585085588838 1.419762294541 -0.175107118021 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.033886482398 2.131501321899 0.380827215904 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 1.033886482398 2.131501321899 0.380827215904 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 1.033886482398 2.131501321899 0.380827215904 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.033886482398 2.131501321899 0.380827215904 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.343697297277 -0.049208357854 0.468729077893 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 -0.343697297277 -0.049208357854 0.468729077893 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 -0.343697297277 -0.049208357854 0.468729077893 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.343697297277 -0.049208357854 0.468729077893 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 5.024060620991 -2.533298015529 -0.767686680848 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 5.024060620991 -2.533298015529 -0.767686680848 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 5.200442339883 2.653702831294 -0.382804033479 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 5.200442339883 2.653702831294 -0.382804033479 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.307554228990 4.019024483369 0.671707699265 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 0.307554228990 4.019024483369 0.671707699265 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -3.084908007576 -0.615776693249 0.874818363495 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 C9 Shell 28 SP 3 bf 83 - 86 -3.084908007576 -0.615776693249 0.874818363495 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 C9 Shell 29 SP 1 bf 87 - 90 -3.084908007576 -0.615776693249 0.874818363495 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -3.084908007576 -0.615776693249 0.874818363495 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.324865388176 -2.680837797850 0.905431702337 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.324865388176 -2.680837797850 0.905431702337 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.719264941070 0.112093061459 2.704578766221 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.719264941070 0.112093061459 2.704578766221 0.1612777588D+00 0.1000000000D+01 Atom O12 Shell 35 S 6 bf 101 - 101 -4.705214387404 0.563154515760 -0.928953732568 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 O12 Shell 36 SP 3 bf 102 - 105 -4.705214387404 0.563154515760 -0.928953732568 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 O12 Shell 37 SP 1 bf 106 - 109 -4.705214387404 0.563154515760 -0.928953732568 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 38 D 1 bf 110 - 115 -4.705214387404 0.563154515760 -0.928953732568 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -4.120902605979 0.062455794923 -2.593424833770 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -4.120902605979 0.062455794923 -2.593424833770 0.1612777588D+00 0.1000000000D+01 There are 117 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 288.6781206024 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 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) (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) (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) = -344.544283022 A.U. after 14 cycles Convg = 0.4174D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 117 NOA= 26 NOB= 26 NVA= 91 NVB= 91 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 27 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.89D-15 Conv= 1.00D-12. Inverted reduced A of dimension 225 with in-core refinement. Isotropic polarizability for W= 0.000000 53.29 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) (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) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21540 -19.14538 -10.24150 -10.23613 -10.23592 Alpha occ. eigenvalues -- -10.18817 -10.18619 -1.10758 -1.01658 -0.79706 Alpha occ. eigenvalues -- -0.76667 -0.67650 -0.59974 -0.55707 -0.53685 Alpha occ. eigenvalues -- -0.48663 -0.45943 -0.45396 -0.42034 -0.40739 Alpha occ. eigenvalues -- -0.39401 -0.37153 -0.33997 -0.28133 -0.27295 Alpha occ. eigenvalues -- -0.22342 Alpha virt. eigenvalues -- 0.00662 0.06369 0.09695 0.11955 0.13190 Alpha virt. eigenvalues -- 0.13620 0.16257 0.16826 0.19179 0.20823 Alpha virt. eigenvalues -- 0.25498 0.26399 0.32292 0.41195 0.43357 Alpha virt. eigenvalues -- 0.49566 0.53412 0.54525 0.57341 0.57602 Alpha virt. eigenvalues -- 0.58804 0.59512 0.60390 0.63190 0.64961 Alpha virt. eigenvalues -- 0.69762 0.74028 0.74694 0.80736 0.81565 Alpha virt. eigenvalues -- 0.83550 0.85579 0.87580 0.89240 0.91508 Alpha virt. eigenvalues -- 0.96017 0.98023 0.99921 1.02094 1.03380 Alpha virt. eigenvalues -- 1.06680 1.11098 1.12803 1.22158 1.31849 Alpha virt. eigenvalues -- 1.34936 1.37269 1.38487 1.41803 1.46472 Alpha virt. eigenvalues -- 1.55633 1.56145 1.56819 1.60754 1.61972 Alpha virt. eigenvalues -- 1.73498 1.78506 1.82932 1.89741 1.93321 Alpha virt. eigenvalues -- 1.94798 1.98854 2.05282 2.07780 2.14647 Alpha virt. eigenvalues -- 2.17764 2.20328 2.22428 2.27567 2.29156 Alpha virt. eigenvalues -- 2.34616 2.37759 2.39213 2.46080 2.53830 Alpha virt. eigenvalues -- 2.58348 2.65596 2.66410 2.76754 2.81481 Alpha virt. eigenvalues -- 2.83177 2.96288 3.03878 3.15641 3.71297 Alpha virt. eigenvalues -- 3.99231 4.14297 4.19040 4.24896 4.40751 Alpha virt. eigenvalues -- 4.58650 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.21540 -19.14538 -10.24150 -10.23613 -10.23592 1 1 O 1S 0.99267 -0.00001 -0.00004 0.00002 0.00007 2 2S 0.02559 -0.00003 -0.00022 0.00057 0.00081 3 2PX 0.00030 0.00001 0.00002 0.00003 -0.00001 4 2PY 0.00087 -0.00001 -0.00004 0.00004 0.00005 5 2PZ 0.00002 0.00001 0.00000 0.00000 0.00002 6 3S 0.01419 0.00017 0.00090 -0.00235 -0.00360 7 3PX -0.00017 -0.00010 0.00021 -0.00130 0.00066 8 3PY 0.00061 0.00000 0.00048 -0.00143 -0.00217 9 3PZ 0.00009 0.00002 0.00000 0.00011 -0.00039 10 4XX -0.00834 -0.00001 -0.00013 -0.00037 0.00006 11 4YY -0.00835 -0.00003 -0.00002 0.00001 -0.00026 12 4ZZ -0.00829 -0.00001 -0.00018 0.00053 0.00067 13 4XY -0.00004 0.00000 -0.00001 -0.00033 0.00042 14 4XZ 0.00001 0.00000 -0.00001 0.00018 0.00019 15 4YZ 0.00000 0.00001 0.00003 0.00000 -0.00019 16 2 C 1S 0.00000 0.00001 -0.00014 0.99230 0.03057 17 2S 0.00031 0.00003 -0.00014 0.04907 0.00112 18 2PX -0.00038 -0.00001 0.00004 -0.00139 -0.00011 19 2PY -0.00018 0.00000 -0.00001 -0.00043 -0.00007 20 2PZ 0.00006 0.00000 -0.00001 0.00023 0.00002 21 3S -0.00190 -0.00026 0.00023 -0.01206 0.00368 22 3PX 0.00128 0.00010 -0.00016 0.00049 -0.00212 23 3PY 0.00052 -0.00019 0.00026 -0.00273 0.00313 24 3PZ -0.00020 -0.00001 0.00007 -0.00033 0.00067 25 4XX 0.00010 0.00000 -0.00001 -0.00882 -0.00013 26 4YY 0.00008 0.00000 -0.00002 -0.00911 -0.00024 27 4ZZ -0.00001 0.00001 -0.00005 -0.00960 -0.00043 28 4XY 0.00012 0.00001 -0.00001 0.00006 -0.00005 29 4XZ -0.00001 0.00000 -0.00001 -0.00017 -0.00008 30 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 31 3 C 1S -0.00001 0.00000 -0.00004 0.00714 0.00027 32 2S 0.00005 0.00000 -0.00015 -0.00014 0.00011 33 2PX 0.00008 -0.00001 0.00001 -0.00006 -0.00008 34 2PY 0.00004 0.00000 0.00001 0.00038 0.00008 35 2PZ -0.00001 0.00001 -0.00001 0.00004 0.00003 36 3S -0.00003 0.00034 0.00035 0.00676 -0.00364 37 3PX -0.00061 -0.00011 -0.00059 -0.00055 0.00123 38 3PY -0.00027 -0.00018 -0.00012 -0.00269 0.00246 39 3PZ 0.00010 -0.00003 0.00012 -0.00011 -0.00004 40 4XX -0.00006 -0.00001 0.00004 -0.00030 0.00015 41 4YY -0.00013 0.00000 -0.00002 -0.00033 -0.00006 42 4ZZ -0.00003 0.00000 -0.00006 -0.00019 0.00006 43 4XY -0.00004 0.00000 0.00001 -0.00007 -0.00001 44 4XZ 0.00000 0.00001 -0.00003 0.00002 -0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00000 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66 3S -0.00135 0.00018 0.00491 0.00400 -0.01281 67 3PX -0.00110 0.00075 -0.00570 0.00583 0.00058 68 3PY 0.00217 0.00078 -0.00139 0.00187 -0.00343 69 3PZ 0.00039 -0.00025 0.00079 -0.00092 -0.00026 70 4XX 0.00003 -0.00006 -0.00064 0.00043 -0.00872 71 4YY 0.00014 0.00001 -0.00045 0.00036 -0.00879 72 4ZZ -0.00001 -0.00001 -0.00040 0.00017 -0.00947 73 4XY -0.00002 0.00001 -0.00008 -0.00005 -0.00021 74 4XZ -0.00001 -0.00003 0.00005 -0.00007 -0.00017 75 4YZ 0.00002 0.00003 0.00001 0.00003 0.00012 76 6 H 1S 0.00008 -0.00001 0.00001 -0.00059 0.00015 77 2S -0.00007 -0.00007 0.00014 0.00126 0.00139 78 7 H 1S 0.00010 0.00001 0.00002 -0.00008 -0.00011 79 2S 0.00024 0.00004 0.00026 0.00011 -0.00062 80 8 H 1S 0.00011 0.00001 -0.00003 -0.00011 -0.00015 81 2S 0.00021 -0.00014 0.00033 -0.00080 -0.00028 82 9 C 1S 0.00001 0.00000 0.99279 0.00080 -0.02358 83 2S 0.00013 0.00017 0.04964 -0.00018 -0.00126 84 2PX 0.00006 -0.00023 -0.00015 0.00014 -0.00029 85 2PY 0.00003 0.00022 0.00029 -0.00001 -0.00009 86 2PZ 0.00000 -0.00020 -0.00039 -0.00005 0.00011 87 3S -0.00026 -0.00107 -0.02017 0.00369 0.00281 88 3PX -0.00009 0.00122 -0.00259 0.00118 0.00126 89 3PY -0.00079 -0.00085 -0.00072 0.00046 0.00111 90 3PZ 0.00003 0.00036 0.00035 -0.00016 0.00017 91 4XX -0.00003 0.00015 -0.00896 0.00002 -0.00039 92 4YY -0.00002 0.00006 -0.00881 -0.00005 0.00007 93 4ZZ 0.00003 0.00011 -0.00879 -0.00001 0.00007 94 4XY -0.00002 -0.00007 -0.00008 -0.00002 0.00007 95 4XZ 0.00000 0.00012 0.00009 0.00001 0.00005 96 4YZ 0.00001 -0.00009 0.00001 -0.00002 0.00005 97 10 H 1S 0.00006 0.00000 0.00008 -0.00002 0.00001 98 2S -0.00053 -0.00015 0.00278 -0.00011 0.00027 99 11 H 1S 0.00002 0.00012 0.00011 -0.00013 -0.00020 100 2S 0.00012 0.00024 0.00292 -0.00016 -0.00003 101 12 O 1S 0.00000 0.99280 -0.00013 0.00000 -0.00004 102 2S -0.00003 0.02603 -0.00032 0.00002 -0.00021 103 2PX -0.00001 0.00076 -0.00008 -0.00001 -0.00010 104 2PY 0.00000 -0.00061 0.00004 0.00001 0.00002 105 2PZ -0.00002 -0.00033 -0.00012 0.00001 -0.00002 106 3S 0.00023 0.01134 0.00297 -0.00027 0.00042 107 3PX 0.00007 0.00014 0.00051 -0.00012 0.00037 108 3PY 0.00001 -0.00010 -0.00013 0.00002 -0.00020 109 3PZ 0.00015 0.00044 0.00045 -0.00018 0.00003 110 4XX -0.00003 -0.00797 -0.00037 0.00002 0.00000 111 4YY -0.00004 -0.00794 -0.00023 -0.00001 -0.00016 112 4ZZ 0.00000 -0.00795 -0.00047 -0.00003 -0.00011 113 4XY -0.00001 0.00005 0.00018 0.00002 -0.00003 114 4XZ 0.00001 -0.00001 -0.00027 -0.00004 0.00002 115 4YZ 0.00001 0.00001 0.00028 0.00000 -0.00007 116 13 H 1S -0.00001 0.00042 -0.00003 -0.00001 -0.00022 117 2S 0.00009 -0.00107 0.00042 -0.00006 0.00033 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18817 -10.18619 -1.10758 -1.01658 -0.79706 1 1 O 1S 0.00008 0.00004 -0.19479 0.01420 0.07901 2 2S 0.00033 0.00013 0.42552 -0.03040 -0.18779 3 2PX 0.00002 0.00002 0.03357 -0.01055 -0.00111 4 2PY 0.00008 0.00005 0.11303 -0.00604 0.04433 5 2PZ 0.00000 0.00000 0.00341 0.00061 0.00405 6 3S -0.00227 -0.00106 0.44018 -0.03774 -0.20449 7 3PX -0.00038 0.00014 0.01089 -0.00138 0.00501 8 3PY -0.00055 -0.00047 0.06574 -0.00463 0.02822 9 3PZ 0.00002 -0.00007 0.00359 0.00006 0.00167 10 4XX 0.00023 0.00014 0.00321 0.00005 -0.00362 11 4YY 0.00027 0.00014 0.00452 0.00025 0.00915 12 4ZZ 0.00022 0.00010 -0.01191 0.00117 -0.00262 13 4XY 0.00002 0.00000 0.00012 -0.00057 0.00356 14 4XZ 0.00000 -0.00001 -0.00350 0.00022 0.00051 15 4YZ 0.00000 0.00000 0.00175 0.00007 0.00047 16 2 C 1S -0.00754 0.00082 -0.07237 0.00726 -0.04732 17 2S -0.00091 0.00010 0.13405 -0.01389 0.09308 18 2PX 0.00001 -0.00011 -0.10468 0.00960 0.03302 19 2PY -0.00037 -0.00003 -0.01965 0.00251 0.13382 20 2PZ -0.00003 0.00002 0.01831 -0.00180 0.00491 21 3S 0.00772 -0.00281 0.02159 -0.00444 0.05784 22 3PX -0.00173 0.00084 0.02020 -0.00075 0.00483 23 3PY 0.00341 -0.00123 -0.01437 0.00136 0.01673 24 3PZ 0.00061 -0.00027 -0.00500 0.00059 0.00049 25 4XX -0.00011 0.00007 0.01786 -0.00143 -0.00999 26 4YY -0.00028 0.00011 -0.00581 0.00043 0.01007 27 4ZZ -0.00010 0.00002 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0.00000 -0.00012 0.00611 0.00507 0.00605 104 2PY 0.00003 -0.00006 0.00329 0.00613 0.00014 105 2PZ 0.00000 -0.00013 0.00738 0.01165 0.00615 106 3S 0.00014 0.00094 -0.01107 -0.00142 -0.00079 107 3PX 0.00007 -0.00148 0.01367 -0.00036 0.00761 108 3PY 0.00033 -0.00075 0.00727 0.00784 -0.00638 109 3PZ 0.00003 -0.00137 0.01394 0.01278 0.00689 110 4XX 0.00000 -0.00005 0.00101 0.00012 0.00098 111 4YY 0.00000 -0.00001 0.00032 0.00079 -0.00004 112 4ZZ 0.00000 -0.00002 0.00004 0.00059 0.00043 113 4XY 0.00000 -0.00006 0.00075 0.00033 -0.00001 114 4XZ 0.00000 -0.00009 0.00109 0.00018 0.00061 115 4YZ 0.00000 -0.00006 0.00061 0.00059 0.00001 116 13 H 1S -0.00001 0.00000 -0.00035 -0.00012 -0.00003 117 2S -0.00003 0.00008 -0.00099 -0.00009 0.00005 86 87 88 89 90 86 2PZ 0.37780 87 3S 0.00000 0.31017 88 3PX 0.00000 0.00000 0.06956 89 3PY 0.00000 0.00000 0.00000 0.06156 90 3PZ 0.09326 0.00000 0.00000 0.00000 0.07784 91 4XX 0.00000 -0.00401 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00036 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00116 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00006 0.03785 0.00065 0.05024 -0.00001 98 2S -0.00006 0.00398 0.00115 0.04142 0.00002 99 11 H 1S 0.07664 0.03668 0.00487 0.00627 0.04667 100 2S 0.04192 0.02188 0.00546 0.00665 0.03731 101 12 O 1S -0.00033 0.00121 -0.00043 -0.00020 0.00021 102 2S 0.00659 -0.01769 0.00425 0.00180 -0.00204 103 2PX 0.01400 0.00779 0.00141 0.00147 0.00503 104 2PY 0.00729 0.00345 0.00315 0.00230 0.00619 105 2PZ 0.00960 0.00429 0.00578 0.00273 -0.00033 106 3S 0.00911 -0.06296 0.00337 0.00324 -0.01060 107 3PX 0.01850 0.01740 0.00707 0.00238 0.00664 108 3PY 0.00953 0.00750 0.00540 0.00511 0.01062 109 3PZ 0.00376 0.00705 0.00721 0.00356 -0.00480 110 4XX 0.00199 0.00226 -0.00077 0.00049 0.00144 111 4YY 0.00065 0.00086 0.00105 -0.00046 0.00139 112 4ZZ -0.00129 -0.00046 0.00025 0.00010 -0.00139 113 4XY 0.00142 0.00033 0.00001 0.00011 0.00029 114 4XZ 0.00038 0.00036 -0.00006 0.00010 -0.00001 115 4YZ 0.00026 0.00021 0.00009 -0.00002 0.00000 116 13 H 1S -0.00143 -0.00163 -0.00176 -0.00073 -0.00441 117 2S -0.00935 0.00230 -0.00083 -0.00049 -0.01021 91 92 93 94 95 91 4XX 0.00257 92 4YY -0.00043 0.00270 93 4ZZ -0.00023 -0.00026 0.00214 94 4XY 0.00000 0.00000 0.00000 0.00092 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00208 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00137 0.00853 -0.00105 0.00012 0.00000 98 2S -0.00374 0.00870 -0.00303 0.00001 0.00000 99 11 H 1S -0.00124 -0.00091 0.00500 0.00004 0.00146 100 2S -0.00224 -0.00244 0.00551 0.00000 0.00028 101 12 O 1S -0.00002 0.00000 0.00000 -0.00004 -0.00008 102 2S 0.00049 0.00001 0.00020 0.00080 0.00175 103 2PX -0.00081 0.00030 0.00153 0.00026 0.00029 104 2PY 0.00082 -0.00002 0.00098 -0.00006 0.00171 105 2PZ 0.00084 0.00003 -0.00064 0.00138 0.00127 106 3S 0.00241 0.00117 -0.00165 0.00090 0.00170 107 3PX -0.00262 0.00144 0.00290 0.00002 0.00001 108 3PY 0.00216 -0.00163 0.00193 0.00020 0.00126 109 3PZ 0.00145 0.00011 -0.00111 0.00077 0.00026 110 4XX -0.00007 0.00001 0.00012 0.00001 -0.00001 111 4YY 0.00006 -0.00003 0.00004 0.00000 0.00011 112 4ZZ -0.00010 -0.00005 0.00010 -0.00003 -0.00004 113 4XY -0.00001 0.00000 0.00012 0.00000 0.00009 114 4XZ 0.00006 -0.00003 -0.00008 0.00006 0.00004 115 4YZ -0.00003 0.00000 -0.00006 0.00001 0.00001 116 13 H 1S -0.00004 -0.00002 0.00039 -0.00001 -0.00002 117 2S -0.00057 -0.00027 0.00132 -0.00003 -0.00020 96 97 98 99 100 96 4YZ 0.00132 97 10 H 1S 0.00001 0.21937 98 2S 0.00001 0.11610 0.17587 99 11 H 1S 0.00192 -0.00051 -0.00812 0.21872 100 2S 0.00037 -0.00781 -0.02521 0.10717 0.13834 101 12 O 1S -0.00004 0.00000 -0.00007 0.00000 0.00020 102 2S 0.00087 -0.00002 0.00073 -0.00010 -0.00274 103 2PX 0.00162 0.00001 0.00035 0.00001 0.00024 104 2PY -0.00015 -0.00026 -0.00768 0.00002 0.00041 105 2PZ 0.00069 -0.00001 -0.00019 -0.00027 -0.00488 106 3S 0.00093 0.00015 0.00993 -0.00394 -0.01959 107 3PX 0.00119 0.00068 0.00293 0.00030 0.00094 108 3PY 0.00046 -0.00713 -0.03271 0.00033 0.00166 109 3PZ 0.00015 -0.00024 -0.00038 -0.00419 -0.01460 110 4XX 0.00015 0.00000 -0.00009 0.00000 0.00001 111 4YY 0.00000 0.00000 -0.00050 0.00000 0.00013 112 4ZZ -0.00005 -0.00001 -0.00023 0.00028 0.00151 113 4XY 0.00000 0.00000 -0.00011 0.00000 0.00000 114 4XZ 0.00001 0.00000 -0.00003 0.00000 -0.00007 115 4YZ 0.00000 0.00005 0.00021 0.00000 -0.00005 116 13 H 1S -0.00002 -0.00001 -0.00089 0.00000 0.00091 117 2S -0.00010 -0.00040 -0.00340 0.00087 0.00622 101 102 103 104 105 101 12 O 1S 2.07516 102 2S -0.04144 0.50709 103 2PX 0.00000 0.00000 0.71560 104 2PY 0.00000 0.00000 0.00000 0.76586 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.53542 106 3S -0.03988 0.43558 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.25296 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.27501 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.13790 110 4XX -0.00040 -0.00476 0.00000 0.00000 0.00000 111 4YY -0.00039 -0.00487 0.00000 0.00000 0.00000 112 4ZZ -0.00073 0.00699 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S -0.00105 0.01827 0.00982 0.00727 0.07244 117 2S 0.00125 -0.01608 0.00252 0.00227 0.02319 106 107 108 109 110 106 3S 0.73041 107 3PX 0.00000 0.36003 108 3PY 0.00000 0.00000 0.39612 109 3PZ 0.00000 0.00000 0.00000 0.14178 110 4XX -0.01169 0.00000 0.00000 0.00000 0.00249 111 4YY -0.01139 0.00000 0.00000 0.00000 -0.00010 112 4ZZ 0.00672 0.00000 0.00000 0.00000 -0.00006 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00403 0.01413 0.01038 0.07717 0.00073 117 2S -0.06583 0.00599 0.00528 0.03974 0.00108 111 112 113 114 115 111 4YY 0.00208 112 4ZZ 0.00000 0.00183 113 4XY 0.00000 0.00000 0.00149 114 4XZ 0.00000 0.00000 0.00000 0.00138 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00100 116 13 H 1S 0.00022 0.00717 0.00043 0.00284 0.00202 117 2S 0.00078 0.00356 0.00003 0.00030 0.00021 116 117 116 13 H 1S 0.19768 117 2S 0.06714 0.07394 Gross orbital populations: 1 1 1 O 1S 1.99228 2 2S 0.90847 3 2PX 0.87232 4 2PY 1.02513 5 2PZ 1.01477 6 3S 0.98694 7 3PX 0.40899 8 3PY 0.56514 9 3PZ 0.63720 10 4XX 0.00996 11 4YY -0.00275 12 4ZZ -0.01107 13 4XY 0.01152 14 4XZ 0.00763 15 4YZ 0.00575 16 2 C 1S 1.99174 17 2S 0.71074 18 2PX 0.62095 19 2PY 0.77157 20 2PZ 0.64041 21 3S 0.45411 22 3PX 0.11218 23 3PY 0.16285 24 3PZ 0.42064 25 4XX 0.01211 26 4YY 0.00799 27 4ZZ -0.02453 28 4XY 0.02315 29 4XZ 0.00832 30 4YZ 0.00834 31 3 C 1S 1.99182 32 2S 0.70429 33 2PX 0.73707 34 2PY 0.74944 35 2PZ 0.60859 36 3S 0.52727 37 3PX 0.22014 38 3PY 0.18388 39 3PZ 0.44490 40 4XX 0.00968 41 4YY 0.00462 42 4ZZ -0.02353 43 4XY 0.01102 44 4XZ 0.00435 45 4YZ 0.00574 46 4 C 1S 1.99183 47 2S 0.70283 48 2PX 0.72615 49 2PY 0.76051 50 2PZ 0.60964 51 3S 0.53288 52 3PX 0.19545 53 3PY 0.21581 54 3PZ 0.44579 55 4XX -0.00236 56 4YY 0.01499 57 4ZZ -0.02336 58 4XY 0.01236 59 4XZ 0.00586 60 4YZ 0.00433 61 5 C 1S 1.99183 62 2S 0.71646 63 2PX 0.71779 64 2PY 0.66740 65 2PZ 0.64284 66 3S 0.40354 67 3PX 0.06763 68 3PY 0.07405 69 3PZ 0.39294 70 4XX 0.00720 71 4YY 0.00160 72 4ZZ -0.02331 73 4XY 0.02506 74 4XZ 0.00704 75 4YZ 0.01157 76 6 H 1S 0.52944 77 2S 0.31576 78 7 H 1S 0.52777 79 2S 0.33028 80 8 H 1S 0.52686 81 2S 0.32633 82 9 C 1S 1.99202 83 2S 0.68544 84 2PX 0.66708 85 2PY 0.72832 86 2PZ 0.66955 87 3S 0.55915 88 3PX 0.21482 89 3PY 0.27966 90 3PZ 0.26403 91 4XX 0.00289 92 4YY 0.00999 93 4ZZ 0.00583 94 4XY 0.00730 95 4XZ 0.01546 96 4YZ 0.00938 97 10 H 1S 0.53407 98 2S 0.32030 99 11 H 1S 0.53344 100 2S 0.30098 101 12 O 1S 1.99250 102 2S 0.90446 103 2PX 1.02110 104 2PY 1.07788 105 2PZ 0.81482 106 3S 0.97476 107 3PX 0.66078 108 3PY 0.70041 109 3PZ 0.42960 110 4XX -0.00568 111 4YY -0.00932 112 4ZZ 0.02501 113 4XY 0.00508 114 4XZ 0.00723 115 4YZ 0.00507 116 13 H 1S 0.47900 117 2S 0.13268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.013361 0.312944 -0.053837 -0.075782 0.309470 -0.039316 2 C 0.312944 4.831497 0.588975 -0.056855 -0.101213 0.374576 3 C -0.053837 0.588975 4.922464 0.479304 -0.040080 -0.044334 4 C -0.075782 -0.056855 0.479304 5.004993 0.568996 0.003805 5 C 0.309470 -0.101213 -0.040080 0.568996 4.778802 0.004949 6 H -0.039316 0.374576 -0.044334 0.003805 0.004949 0.546134 7 H 0.003503 -0.039455 0.359983 -0.033363 0.004773 -0.000326 8 H 0.003601 0.005828 -0.038222 0.365930 -0.039581 -0.000110 9 C -0.046215 0.004775 0.004981 -0.068545 0.349143 -0.000170 10 H 0.001465 -0.000132 -0.000132 0.007475 -0.041813 -0.000017 11 H 0.002177 -0.000084 0.000042 -0.005574 -0.034902 0.000005 12 O 0.000310 -0.000030 0.000196 0.002158 -0.056349 0.000001 13 H 0.000604 -0.000242 -0.000052 0.000157 0.001434 0.000001 7 8 9 10 11 12 1 O 0.003503 0.003601 -0.046215 0.001465 0.002177 0.000310 2 C -0.039455 0.005828 0.004775 -0.000132 -0.000084 -0.000030 3 C 0.359983 -0.038222 0.004981 -0.000132 0.000042 0.000196 4 C -0.033363 0.365930 -0.068545 0.007475 -0.005574 0.002158 5 C 0.004773 -0.039581 0.349143 -0.041813 -0.034902 -0.056349 6 H -0.000326 -0.000110 -0.000170 -0.000017 0.000005 0.000001 7 H 0.564859 -0.001803 -0.000130 0.000003 -0.000001 0.000001 8 H -0.001803 0.558393 -0.001816 0.000019 0.000365 0.000610 9 C -0.000130 -0.001816 4.909343 0.341034 0.379041 0.269047 10 H 0.000003 0.000019 0.341034 0.627445 -0.041645 -0.034629 11 H -0.000001 0.000365 0.379041 -0.041645 0.571391 -0.044405 12 O 0.000001 0.000610 0.269047 -0.034629 -0.044405 8.236638 13 H 0.000000 -0.000031 -0.029562 -0.004700 0.008007 0.230151 13 1 O 0.000604 2 C -0.000242 3 C -0.000052 4 C 0.000157 5 C 0.001434 6 H 0.000001 7 H 0.000000 8 H -0.000031 9 C -0.029562 10 H -0.004700 11 H 0.008007 12 O 0.230151 13 H 0.405908 Mulliken atomic charges: 1 1 O -0.432284 2 C 0.079417 3 C -0.179289 4 C -0.192698 5 C 0.296370 6 H 0.154801 7 H 0.141955 8 H 0.146818 9 C -0.110926 10 H 0.145627 11 H 0.165582 12 O -0.603699 13 H 0.388325 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.432284 2 C 0.234218 3 C -0.037333 4 C -0.045880 5 C 0.296370 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.200283 10 H 0.000000 11 H 0.000000 12 O -0.215374 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.408224 2 C 0.110140 3 C -0.071961 4 C -0.054691 5 C 0.084549 6 H 0.069613 7 H 0.058729 8 H 0.069481 9 C 0.618527 10 H -0.062781 11 H -0.048234 12 O -0.614564 13 H 0.249416 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.408224 2 C 0.179752 3 C -0.013233 4 C 0.014790 5 C 0.084549 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.507512 10 H 0.000000 11 H 0.000000 12 O -0.365147 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 744.0747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4872 Y= -0.2972 Z= -0.4163 Tot= 1.5727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5380 YY= -39.0980 ZZ= -38.7949 XY= 2.0107 XZ= -0.6945 YZ= 0.9686 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7277 YY= 0.7123 ZZ= 1.0154 XY= 2.0107 XZ= -0.6945 YZ= 0.9686 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.0661 YYY= 0.6260 ZZZ= -6.4480 XYY= 1.4956 XXY= -9.1066 XXZ= -3.4865 XZZ= -12.7930 YZZ= -2.4179 YYZ= -0.2500 XYZ= -0.5001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -702.0810 YYYY= -182.2415 ZZZZ= -67.5458 XXXY= 4.1129 XXXZ= -6.1084 YYYX= -3.8948 YYYZ= 2.2604 ZZZX= 14.7985 ZZZY= -0.4662 XXYY= -131.8831 XXZZ= -113.9594 YYZZ= -45.9737 XXYZ= 4.0359 YYXZ= -1.1648 ZZXY= -3.5608 N-N= 2.886781206024D+02 E-N=-1.381606582447D+03 KE= 3.414507721860D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.21540 29.02543 2 (A)--O -19.14538 29.02936 3 (A)--O -10.24150 15.88671 4 (A)--O -10.23613 15.88158 5 (A)--O -10.23592 15.88250 6 (A)--O -10.18817 15.87878 7 (A)--O -10.18619 15.88061 8 (A)--O -1.10758 2.48504 9 (A)--O -1.01658 2.50001 10 (A)--O -0.79706 1.78645 11 (A)--O -0.76667 1.76370 12 (A)--O -0.67650 1.68660 13 (A)--O -0.59974 1.63975 14 (A)--O -0.55707 1.63278 15 (A)--O -0.53685 1.35293 16 (A)--O -0.48663 1.57462 17 (A)--O -0.45943 1.52697 18 (A)--O -0.45396 1.48807 19 (A)--O -0.42034 1.63389 20 (A)--O -0.40739 1.39830 21 (A)--O -0.39401 1.59683 22 (A)--O -0.37153 2.07261 23 (A)--O -0.33997 2.09422 24 (A)--O -0.28133 1.78833 25 (A)--O -0.27295 1.89910 26 (A)--O -0.22342 1.34018 27 (A)--V 0.00662 1.78172 28 (A)--V 0.06369 1.43805 29 (A)--V 0.09695 1.28631 30 (A)--V 0.11955 1.15996 31 (A)--V 0.13190 1.44354 32 (A)--V 0.13620 1.16213 33 (A)--V 0.16257 1.18863 34 (A)--V 0.16826 1.10899 35 (A)--V 0.19179 1.75486 36 (A)--V 0.20823 1.93091 37 (A)--V 0.25498 2.04015 38 (A)--V 0.26399 1.94304 39 (A)--V 0.32292 1.56130 40 (A)--V 0.41195 1.84514 41 (A)--V 0.43357 2.23219 42 (A)--V 0.49566 1.83743 43 (A)--V 0.53412 2.03413 44 (A)--V 0.54525 2.23029 45 (A)--V 0.57341 2.15362 46 (A)--V 0.57602 2.23753 47 (A)--V 0.58804 2.16245 48 (A)--V 0.59512 2.35782 49 (A)--V 0.60390 2.56360 50 (A)--V 0.63190 2.18626 51 (A)--V 0.64961 2.11851 52 (A)--V 0.69762 2.24790 53 (A)--V 0.74028 2.38264 54 (A)--V 0.74694 2.28709 55 (A)--V 0.80736 2.66213 56 (A)--V 0.81565 2.60558 57 (A)--V 0.83550 2.85828 58 (A)--V 0.85579 3.01124 59 (A)--V 0.87580 2.49029 60 (A)--V 0.89240 2.75359 61 (A)--V 0.91508 2.47613 62 (A)--V 0.96017 3.22604 63 (A)--V 0.98023 2.56078 64 (A)--V 0.99921 2.47072 65 (A)--V 1.02094 3.01998 66 (A)--V 1.03380 3.14527 67 (A)--V 1.06680 2.61972 68 (A)--V 1.11098 2.46815 69 (A)--V 1.12803 2.58891 70 (A)--V 1.22158 2.76915 71 (A)--V 1.31849 2.48145 72 (A)--V 1.34936 2.64715 73 (A)--V 1.37269 2.57162 74 (A)--V 1.38487 2.55828 75 (A)--V 1.41803 2.69313 76 (A)--V 1.46472 2.67546 77 (A)--V 1.55633 2.80042 78 (A)--V 1.56145 2.76817 79 (A)--V 1.56819 2.89874 80 (A)--V 1.60754 2.76106 81 (A)--V 1.61972 2.79822 82 (A)--V 1.73498 2.98989 83 (A)--V 1.78506 3.01379 84 (A)--V 1.82932 3.17009 85 (A)--V 1.89741 3.13490 86 (A)--V 1.93321 3.45810 87 (A)--V 1.94798 3.51956 88 (A)--V 1.98854 3.45931 89 (A)--V 2.05282 3.73064 90 (A)--V 2.07780 3.68655 91 (A)--V 2.14647 3.47840 92 (A)--V 2.17764 3.71616 93 (A)--V 2.20328 3.47044 94 (A)--V 2.22428 3.60506 95 (A)--V 2.27567 3.53794 96 (A)--V 2.29156 3.79112 97 (A)--V 2.34616 3.65810 98 (A)--V 2.37759 3.75453 99 (A)--V 2.39213 3.89422 100 (A)--V 2.46080 3.83402 101 (A)--V 2.53830 3.88204 102 (A)--V 2.58348 3.91844 103 (A)--V 2.65596 4.40871 104 (A)--V 2.66410 4.53928 105 (A)--V 2.76754 4.67970 106 (A)--V 2.81481 4.71366 107 (A)--V 2.83177 4.56007 108 (A)--V 2.96288 4.62623 109 (A)--V 3.03878 4.70156 110 (A)--V 3.15641 4.95981 111 (A)--V 3.71297 10.27637 112 (A)--V 3.99231 10.60096 113 (A)--V 4.14297 10.22091 114 (A)--V 4.19040 10.69212 115 (A)--V 4.24896 10.24350 116 (A)--V 4.40751 10.17828 117 (A)--V 4.58650 10.31879 Total kinetic energy from orbitals= 3.414507721860D+02 Exact polarizability: 70.742 0.406 55.436 -5.045 1.762 33.683 Approx polarizability: 99.651 0.609 94.386 -8.215 3.607 48.911 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000090829 0.000010824 0.000020432 2 6 -0.000003053 -0.000090925 0.000031172 3 6 -0.000019036 0.000121865 -0.000008531 4 6 0.000015568 -0.000136353 -0.000021128 5 6 -0.000092503 0.000088958 0.000001454 6 1 -0.000015310 -0.000008462 0.000000996 7 1 -0.000009681 0.000014774 0.000008410 8 1 0.000006472 -0.000011929 -0.000012879 9 6 0.000029765 0.000001494 -0.000000533 10 1 0.000001017 0.000004840 -0.000009861 11 1 -0.000011177 -0.000008712 -0.000002845 12 8 0.000001451 -0.000005891 -0.000015777 13 1 0.000005658 0.000019515 0.000009091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136353 RMS 0.000043000 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000091( 1) 0.000011( 14) 0.000020( 27) 2 C -0.000003( 2) -0.000091( 15) 0.000031( 28) 3 C -0.000019( 3) 0.000122( 16) -0.000009( 29) 4 C 0.000016( 4) -0.000136( 17) -0.000021( 30) 5 C -0.000093( 5) 0.000089( 18) 0.000001( 31) 6 H -0.000015( 6) -0.000008( 19) 0.000001( 32) 7 H -0.000010( 7) 0.000015( 20) 0.000008( 33) 8 H 0.000006( 8) -0.000012( 21) -0.000013( 34) 9 C 0.000030( 9) 0.000001( 22) -0.000001( 35) 10 H 0.000001( 10) 0.000005( 23) -0.000010( 36) 11 H -0.000011( 11) -0.000009( 24) -0.000003( 37) 12 O 0.000001( 12) -0.000006( 25) -0.000016( 38) 13 H 0.000006( 13) 0.000020( 26) 0.000009( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000136353 RMS 0.000043000 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 288.6781206024 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 288.6781206024 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) = -344.543303620 A.U. after 10 cycles Convg = 0.6655D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 117 NOA= 26 NOB= 26 NVA= 91 NVB= 91 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 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 -- -19.21777 -19.14049 -10.23979 -10.23808 -10.23738 Alpha occ. eigenvalues -- -10.19230 -10.18777 -1.10995 -1.01180 -0.79976 Alpha occ. eigenvalues -- -0.76757 -0.67563 -0.60230 -0.55885 -0.53799 Alpha occ. eigenvalues -- -0.48443 -0.46004 -0.45493 -0.41834 -0.40977 Alpha occ. eigenvalues -- -0.39629 -0.37363 -0.33544 -0.28226 -0.27054 Alpha occ. eigenvalues -- -0.22535 Alpha virt. eigenvalues -- 0.00503 0.06152 0.10094 0.11520 0.12848 Alpha virt. eigenvalues -- 0.13975 0.15824 0.16767 0.18994 0.20920 Alpha virt. eigenvalues -- 0.25638 0.26392 0.32114 0.40980 0.43070 Alpha virt. eigenvalues -- 0.49527 0.53131 0.54634 0.57047 0.57526 Alpha virt. eigenvalues -- 0.58525 0.59340 0.60283 0.62910 0.64662 Alpha virt. eigenvalues -- 0.69631 0.74144 0.74879 0.80931 0.81423 Alpha virt. eigenvalues -- 0.83122 0.86014 0.87303 0.89546 0.91171 Alpha virt. eigenvalues -- 0.96131 0.97869 0.99885 1.02302 1.03609 Alpha virt. eigenvalues -- 1.06635 1.10960 1.12534 1.22500 1.31891 Alpha virt. eigenvalues -- 1.34875 1.37097 1.38272 1.41688 1.46242 Alpha virt. eigenvalues -- 1.55421 1.55943 1.56932 1.60914 1.62203 Alpha virt. eigenvalues -- 1.73611 1.78479 1.82775 1.89967 1.93167 Alpha virt. eigenvalues -- 1.94640 1.98974 2.05055 2.07938 2.14768 Alpha virt. eigenvalues -- 2.17559 2.20110 2.22359 2.27326 2.29164 Alpha virt. eigenvalues -- 2.34400 2.37999 2.39193 2.46432 2.53858 Alpha virt. eigenvalues -- 2.58199 2.65332 2.66192 2.76462 2.81402 Alpha virt. eigenvalues -- 2.83523 2.95961 3.03758 3.15463 3.71842 Alpha virt. eigenvalues -- 3.98987 4.14098 4.18895 4.24813 4.40497 Alpha virt. eigenvalues -- 4.58623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.012134 0.313460 -0.053983 -0.075850 0.309052 -0.039718 2 C 0.313460 4.835376 0.587066 -0.057366 -0.101009 0.374124 3 C -0.053983 0.587066 4.929162 0.478396 -0.039649 -0.045981 4 C -0.075850 -0.057366 0.478396 5.005656 0.569114 0.003849 5 C 0.309052 -0.101009 -0.039649 0.569114 4.779836 0.004988 6 H -0.039718 0.374124 -0.045981 0.003849 0.004988 0.557096 7 H 0.003566 -0.040826 0.358544 -0.033535 0.004814 -0.000327 8 H 0.003584 0.005819 -0.038844 0.366206 -0.038305 -0.000110 9 C -0.045658 0.004831 0.004928 -0.067818 0.346537 -0.000170 10 H 0.001244 -0.000128 -0.000137 0.007576 -0.042299 -0.000016 11 H 0.002186 -0.000093 0.000045 -0.005821 -0.035183 0.000005 12 O 0.000308 -0.000031 0.000191 0.002275 -0.055404 0.000001 13 H 0.000611 -0.000238 -0.000046 0.000051 0.000930 0.000001 7 8 9 10 11 12 1 O 0.003566 0.003584 -0.045658 0.001244 0.002186 0.000308 2 C -0.040826 0.005819 0.004831 -0.000128 -0.000093 -0.000031 3 C 0.358544 -0.038844 0.004928 -0.000137 0.000045 0.000191 4 C -0.033535 0.366206 -0.067818 0.007576 -0.005821 0.002275 5 C 0.004814 -0.038305 0.346537 -0.042299 -0.035183 -0.055404 6 H -0.000327 -0.000110 -0.000170 -0.000016 0.000005 0.000001 7 H 0.576816 -0.001808 -0.000130 0.000003 -0.000001 0.000001 8 H -0.001808 0.554641 -0.001802 0.000021 0.000349 0.000641 9 C -0.000130 -0.001802 4.905712 0.341470 0.380096 0.270780 10 H 0.000003 0.000021 0.341470 0.624553 -0.041180 -0.034433 11 H -0.000001 0.000349 0.380096 -0.041180 0.565839 -0.043824 12 O 0.000001 0.000641 0.270780 -0.034433 -0.043824 8.227485 13 H 0.000000 -0.000032 -0.029635 -0.004706 0.007925 0.230630 13 1 O 0.000611 2 C -0.000238 3 C -0.000046 4 C 0.000051 5 C 0.000930 6 H 0.000001 7 H 0.000000 8 H -0.000032 9 C -0.029635 10 H -0.004706 11 H 0.007925 12 O 0.230630 13 H 0.405454 Mulliken atomic charges: 1 1 O -0.430935 2 C 0.079016 3 C -0.179690 4 C -0.192734 5 C 0.296577 6 H 0.146258 7 H 0.132884 8 H 0.149640 9 C -0.109141 10 H 0.148033 11 H 0.169658 12 O -0.598619 13 H 0.389054 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.430935 2 C 0.225274 3 C -0.046806 4 C -0.043094 5 C 0.296577 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.208551 10 H 0.000000 11 H 0.000000 12 O -0.209566 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.408943 2 C 0.105746 3 C -0.065067 4 C -0.066349 5 C 0.098906 6 H 0.062785 7 H 0.051359 8 H 0.071669 9 C 0.607651 10 H -0.060460 11 H -0.042380 12 O -0.604671 13 H 0.249753 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.408943 2 C 0.168530 3 C -0.013707 4 C 0.005321 5 C 0.098906 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.504811 10 H 0.000000 11 H 0.000000 12 O -0.354917 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 744.2293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1475 Y= -0.2991 Z= -0.3921 Tot= 1.2489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7285 YY= -39.1450 ZZ= -38.7655 XY= 1.9955 XZ= -0.6687 YZ= 0.9568 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8488 YY= 0.7347 ZZ= 1.1141 XY= 1.9955 XZ= -0.6687 YZ= 0.9568 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.2934 YYY= 0.6257 ZZZ= -6.3691 XYY= 1.0023 XXY= -9.1424 XXZ= -3.3533 XZZ= -13.0905 YZZ= -2.4109 YYZ= -0.1959 XYZ= -0.4949 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -704.0263 YYYY= -182.3459 ZZZZ= -67.3986 XXXY= 3.9125 XXXZ= -5.6769 YYYX= -3.9341 YYYZ= 2.2492 ZZZX= 14.7697 ZZZY= -0.4809 XXYY= -132.6998 XXZZ= -113.8727 YYZZ= -45.9948 XXYZ= 3.9127 YYXZ= -1.0995 ZZXY= -3.5688 N-N= 2.886781206024D+02 E-N=-1.381583193135D+03 KE= 3.414504353751D+02 Exact polarizability: 70.726 0.371 55.481 -5.052 1.754 33.641 Approx polarizability: 99.554 0.534 94.458 -8.198 3.585 48.869 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000628562 0.000334589 -0.000004620 2 6 -0.000084933 -0.000182798 -0.000074176 3 6 -0.000053427 -0.000207826 0.000188066 4 6 -0.000009360 0.000188754 -0.000112813 5 6 0.000055534 0.000154710 0.000131143 6 1 -0.000036305 -0.000115458 -0.000073822 7 1 0.000069247 0.000111394 -0.000032796 8 1 -0.000154622 -0.000092838 -0.000049972 9 6 -0.001572142 0.000042910 -0.000404036 10 1 0.000021251 0.000055242 0.000050520 11 1 0.000161649 -0.000107787 -0.000060333 12 8 0.001593142 -0.000032071 0.000592750 13 1 -0.000618594 -0.000148822 -0.000149911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593142 RMS 0.000417643 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 288.6781206024 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 288.6781206024 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) = -344.545515054 A.U. after 10 cycles Convg = 0.6559D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 117 NOA= 26 NOB= 26 NVA= 91 NVB= 91 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 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 -- -19.21305 -19.15028 -10.24495 -10.23445 -10.23250 Alpha occ. eigenvalues -- -10.18473 -10.18397 -1.10523 -1.02137 -0.79446 Alpha occ. eigenvalues -- -0.76589 -0.67733 -0.59726 -0.55554 -0.53579 Alpha occ. eigenvalues -- -0.48869 -0.45935 -0.45301 -0.42192 -0.40499 Alpha occ. eigenvalues -- -0.39158 -0.36936 -0.34443 -0.28315 -0.27274 Alpha occ. eigenvalues -- -0.22140 Alpha virt. eigenvalues -- 0.00802 0.06564 0.09321 0.12256 0.13201 Alpha virt. eigenvalues -- 0.13545 0.16608 0.17084 0.19339 0.20788 Alpha virt. eigenvalues -- 0.25357 0.26406 0.32484 0.41410 0.43630 Alpha virt. eigenvalues -- 0.49600 0.53585 0.54493 0.57454 0.57838 Alpha virt. eigenvalues -- 0.59099 0.59688 0.60516 0.63472 0.65263 Alpha virt. eigenvalues -- 0.69895 0.73867 0.74553 0.80323 0.81898 Alpha virt. eigenvalues -- 0.83959 0.85150 0.87887 0.88927 0.91858 Alpha virt. eigenvalues -- 0.95882 0.98098 0.99958 1.01939 1.03184 Alpha virt. eigenvalues -- 1.06727 1.11239 1.13072 1.21834 1.31798 Alpha virt. eigenvalues -- 1.34981 1.37438 1.38704 1.41927 1.46703 Alpha virt. eigenvalues -- 1.55824 1.56271 1.56779 1.60599 1.61757 Alpha virt. eigenvalues -- 1.73387 1.78534 1.83081 1.89514 1.93458 Alpha virt. eigenvalues -- 1.94970 1.98738 2.05481 2.07641 2.14520 Alpha virt. eigenvalues -- 2.17969 2.20547 2.22490 2.27793 2.29168 Alpha virt. eigenvalues -- 2.34819 2.37524 2.39242 2.45731 2.53797 Alpha virt. eigenvalues -- 2.58504 2.65849 2.66636 2.77039 2.81535 Alpha virt. eigenvalues -- 2.82862 2.96612 3.03998 3.15819 3.70751 Alpha virt. eigenvalues -- 3.99473 4.14476 4.19193 4.24982 4.41007 Alpha virt. eigenvalues -- 4.58679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.014651 0.312360 -0.053676 -0.075721 0.309837 -0.038912 2 C 0.312360 4.827884 0.590780 -0.056344 -0.101403 0.374905 3 C -0.053676 0.590780 4.916032 0.480128 -0.040493 -0.042739 4 C -0.075721 -0.056344 0.480128 5.004660 0.568636 0.003763 5 C 0.309837 -0.101403 -0.040493 0.568636 4.778169 0.004907 6 H -0.038912 0.374905 -0.042739 0.003763 0.004907 0.535434 7 H 0.003442 -0.038130 0.361258 -0.033185 0.004732 -0.000325 8 H 0.003619 0.005837 -0.037593 0.365649 -0.040882 -0.000110 9 C -0.046776 0.004715 0.005034 -0.069306 0.351549 -0.000171 10 H 0.001691 -0.000137 -0.000126 0.007376 -0.041298 -0.000017 11 H 0.002168 -0.000075 0.000039 -0.005321 -0.034607 0.000005 12 O 0.000312 -0.000029 0.000202 0.002040 -0.057328 0.000001 13 H 0.000597 -0.000247 -0.000058 0.000267 0.001972 0.000001 7 8 9 10 11 12 1 O 0.003442 0.003619 -0.046776 0.001691 0.002168 0.000312 2 C -0.038130 0.005837 0.004715 -0.000137 -0.000075 -0.000029 3 C 0.361258 -0.037593 0.005034 -0.000126 0.000039 0.000202 4 C -0.033185 0.365649 -0.069306 0.007376 -0.005321 0.002040 5 C 0.004732 -0.040882 0.351549 -0.041298 -0.034607 -0.057328 6 H -0.000325 -0.000110 -0.000171 -0.000017 0.000005 0.000001 7 H 0.553203 -0.001798 -0.000129 0.000002 -0.000001 0.000001 8 H -0.001798 0.562159 -0.001829 0.000016 0.000381 0.000579 9 C -0.000129 -0.001829 4.913610 0.340541 0.377894 0.267156 10 H 0.000002 0.000016 0.340541 0.630366 -0.042115 -0.034827 11 H -0.000001 0.000381 0.377894 -0.042115 0.577063 -0.045019 12 O 0.000001 0.000579 0.267156 -0.034827 -0.045019 8.246033 13 H 0.000000 -0.000030 -0.029459 -0.004693 0.008096 0.229594 13 1 O 0.000597 2 C -0.000247 3 C -0.000058 4 C 0.000267 5 C 0.001972 6 H 0.000001 7 H 0.000000 8 H -0.000030 9 C -0.029459 10 H -0.004693 11 H 0.008096 12 O 0.229594 13 H 0.406401 Mulliken atomic charges: 1 1 O -0.433590 2 C 0.079884 3 C -0.178786 4 C -0.192641 5 C 0.296210 6 H 0.163257 7 H 0.150932 8 H 0.144004 9 C -0.112828 10 H 0.143221 11 H 0.161493 12 O -0.608714 13 H 0.387559 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.433590 2 C 0.243141 3 C -0.027854 4 C -0.048638 5 C 0.296210 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.191885 10 H 0.000000 11 H 0.000000 12 O -0.221155 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.407153 2 C 0.114339 3 C -0.078843 4 C -0.042949 5 C 0.069972 6 H 0.076411 7 H 0.066058 8 H 0.067346 9 C 0.629378 10 H -0.064994 11 H -0.054116 12 O -0.624518 13 H 0.249070 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.407153 2 C 0.190750 3 C -0.012784 4 C 0.024396 5 C 0.069972 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.510268 10 H 0.000000 11 H 0.000000 12 O -0.375449 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 743.9235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8271 Y= -0.2952 Z= -0.4405 Tot= 1.9025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3503 YY= -39.0520 ZZ= -38.8253 XY= 2.0257 XZ= -0.7198 YZ= 0.9805 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6078 YY= 0.6905 ZZ= 0.9173 XY= 2.0257 XZ= -0.7198 YZ= 0.9805 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.8316 YYY= 0.6262 ZZZ= -6.5267 XYY= 1.9863 XXY= -9.0707 XXZ= -3.6195 XZZ= -12.4942 YZZ= -2.4247 YYZ= -0.3037 XYZ= -0.5053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -700.1823 YYYY= -182.1429 ZZZZ= -67.6972 XXXY= 4.3104 XXXZ= -6.5322 YYYX= -3.8570 YYYZ= 2.2717 ZZZX= 14.8281 ZZZY= -0.4514 XXYY= -131.0794 XXZZ= -114.0522 YYZZ= -45.9542 XXYZ= 4.1583 YYXZ= -1.2287 ZZXY= -3.5529 N-N= 2.886781206024D+02 E-N=-1.381629548526D+03 KE= 3.414511586792D+02 Exact polarizability: 70.804 0.442 55.389 -5.036 1.769 33.729 Approx polarizability: 99.843 0.674 94.314 -8.231 3.631 48.963 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000638888 -0.000156956 0.000042538 2 6 0.000115217 0.000185205 -0.000112838 3 6 0.000065396 0.000177815 0.000058115 4 6 -0.000037927 -0.000125785 -0.000149316 5 6 -0.000021850 -0.000377932 0.000019803 6 1 0.000067565 0.000078370 0.000048748 7 1 -0.000016658 -0.000113883 0.000054668 8 1 0.000118934 0.000100543 0.000032075 9 6 0.001589179 0.000003008 0.000420014 10 1 -0.000039627 -0.000066744 -0.000037920 11 1 -0.000178400 0.000095076 0.000050919 12 8 -0.001665488 0.000039646 -0.000610227 13 1 0.000642547 0.000161638 0.000183422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001665488 RMS 0.000428035 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 288.6781206024 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 288.6781206024 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) = -344.544602965 A.U. after 10 cycles Convg = 0.3898D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 117 NOA= 26 NOB= 26 NVA= 91 NVB= 91 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 53.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21511 -19.14563 -10.24084 -10.23649 -10.23611 Alpha occ. eigenvalues -- -10.18916 -10.18774 -1.10727 -1.01675 -0.79803 Alpha occ. eigenvalues -- -0.76659 -0.67629 -0.60046 -0.55782 -0.53728 Alpha occ. eigenvalues -- -0.48622 -0.45924 -0.45388 -0.42018 -0.40882 Alpha occ. eigenvalues -- -0.39489 -0.37119 -0.34019 -0.28193 -0.27337 Alpha occ. eigenvalues -- -0.22381 Alpha virt. eigenvalues -- 0.00642 0.06285 0.09708 0.11671 0.13394 Alpha virt. eigenvalues -- 0.13753 0.16098 0.16557 0.19180 0.20868 Alpha virt. eigenvalues -- 0.25506 0.26356 0.32149 0.41180 0.43322 Alpha virt. eigenvalues -- 0.49552 0.53375 0.54564 0.57268 0.57604 Alpha virt. eigenvalues -- 0.58572 0.59465 0.60387 0.63082 0.65006 Alpha virt. eigenvalues -- 0.69662 0.74052 0.74682 0.80779 0.81496 Alpha virt. eigenvalues -- 0.83358 0.85567 0.87391 0.89374 0.91390 Alpha virt. eigenvalues -- 0.96020 0.97968 0.99946 1.02109 1.03406 Alpha virt. eigenvalues -- 1.06770 1.11027 1.12654 1.22097 1.31842 Alpha virt. eigenvalues -- 1.34907 1.37248 1.38419 1.41791 1.46445 Alpha virt. eigenvalues -- 1.55646 1.56140 1.56801 1.60776 1.61970 Alpha virt. eigenvalues -- 1.73479 1.78520 1.82885 1.89721 1.93263 Alpha virt. eigenvalues -- 1.94753 1.98835 2.05230 2.07778 2.14637 Alpha virt. eigenvalues -- 2.17715 2.20273 2.22402 2.27521 2.29119 Alpha virt. eigenvalues -- 2.34599 2.37765 2.39191 2.46055 2.53812 Alpha virt. eigenvalues -- 2.58315 2.65540 2.66423 2.76693 2.81448 Alpha virt. eigenvalues -- 2.83166 2.96236 3.03876 3.15621 3.71252 Alpha virt. eigenvalues -- 3.99232 4.14275 4.19041 4.24874 4.40693 Alpha virt. eigenvalues -- 4.58604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.004773 0.314147 -0.053577 -0.075917 0.310903 -0.038516 2 C 0.314147 4.825804 0.588632 -0.056789 -0.100645 0.375616 3 C -0.053577 0.588632 4.927499 0.478506 -0.040323 -0.044456 4 C -0.075917 -0.056789 0.478506 5.012644 0.566959 0.003702 5 C 0.310903 -0.100645 -0.040323 0.566959 4.775958 0.004969 6 H -0.038516 0.375616 -0.044456 0.003702 0.004969 0.537572 7 H 0.003533 -0.039282 0.359103 -0.034655 0.004880 -0.000315 8 H 0.003655 0.005931 -0.039480 0.364650 -0.039966 -0.000110 9 C -0.046045 0.004835 0.004895 -0.069067 0.349658 -0.000166 10 H 0.001473 -0.000131 -0.000124 0.007403 -0.041155 -0.000017 11 H 0.002174 -0.000088 0.000040 -0.005516 -0.035438 0.000005 12 O 0.000309 -0.000032 0.000199 0.002193 -0.056029 0.000001 13 H 0.000601 -0.000240 -0.000055 0.000200 0.001431 0.000001 7 8 9 10 11 12 1 O 0.003533 0.003655 -0.046045 0.001473 0.002174 0.000309 2 C -0.039282 0.005931 0.004835 -0.000131 -0.000088 -0.000032 3 C 0.359103 -0.039480 0.004895 -0.000124 0.000040 0.000199 4 C -0.034655 0.364650 -0.069067 0.007403 -0.005516 0.002193 5 C 0.004880 -0.039966 0.349658 -0.041155 -0.035438 -0.056029 6 H -0.000315 -0.000110 -0.000166 -0.000017 0.000005 0.000001 7 H 0.573292 -0.001851 -0.000130 0.000002 -0.000001 0.000001 8 H -0.001851 0.571018 -0.001834 0.000018 0.000377 0.000632 9 C -0.000130 -0.001834 4.909582 0.343998 0.378598 0.267849 10 H 0.000002 0.000018 0.343998 0.613514 -0.040803 -0.034163 11 H -0.000001 0.000377 0.378598 -0.040803 0.573975 -0.044643 12 O 0.000001 0.000632 0.267849 -0.034163 -0.044643 8.240112 13 H 0.000000 -0.000029 -0.029723 -0.004564 0.007996 0.230534 13 1 O 0.000601 2 C -0.000240 3 C -0.000055 4 C 0.000200 5 C 0.001431 6 H 0.000001 7 H 0.000000 8 H -0.000029 9 C -0.029723 10 H -0.004564 11 H 0.007996 12 O 0.230534 13 H 0.404791 Mulliken atomic charges: 1 1 O -0.427512 2 C 0.082243 3 C -0.180859 4 C -0.194312 5 C 0.298801 6 H 0.161714 7 H 0.135423 8 H 0.136989 9 C -0.112450 10 H 0.154549 11 H 0.163323 12 O -0.606963 13 H 0.389057 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.427512 2 C 0.243957 3 C -0.045436 4 C -0.057324 5 C 0.298801 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.205421 10 H 0.000000 11 H 0.000000 12 O -0.217907 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.402847 2 C 0.113015 3 C -0.076221 4 C -0.056010 5 C 0.086677 6 H 0.075234 7 H 0.053690 8 H 0.062410 9 C 0.615574 10 H -0.054926 11 H -0.049466 12 O -0.617373 13 H 0.250244 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.402847 2 C 0.188248 3 C -0.022530 4 C 0.006400 5 C 0.086677 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.511182 10 H 0.000000 11 H 0.000000 12 O -0.367129 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 744.1233 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4851 Y= -0.5635 Z= -0.4248 Tot= 1.6443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5300 YY= -39.1632 ZZ= -38.8032 XY= 1.8731 XZ= -0.7216 YZ= 0.9463 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6979 YY= 0.6689 ZZ= 1.0289 XY= 1.8731 XZ= -0.7216 YZ= 0.9463 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.1110 YYY= -0.3792 ZZZ= -6.4885 XYY= 1.3662 XXY= -10.0001 XXZ= -3.4956 XZZ= -12.7847 YZZ= -2.5885 YYZ= -0.2764 XYZ= -0.4253 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -702.2591 YYYY= -182.9337 ZZZZ= -67.5767 XXXY= 3.0335 XXXZ= -6.2968 YYYX= -4.3936 YYYZ= 2.1102 ZZZX= 14.7934 ZZZY= -0.5072 XXYY= -131.7835 XXZZ= -113.9648 YYZZ= -46.0234 XXYZ= 4.1177 YYXZ= -1.2762 ZZXY= -3.6316 N-N= 2.886781206024D+02 E-N=-1.381590344908D+03 KE= 3.414488362310D+02 Exact polarizability: 70.705 0.452 55.437 -5.053 1.782 33.673 Approx polarizability: 99.591 0.677 94.388 -8.229 3.638 48.890 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000277171 0.001486607 0.000076100 2 6 -0.000233597 -0.000618325 -0.000095014 3 6 -0.000096022 0.000134368 0.000125531 4 6 0.000145616 0.000034210 -0.000189579 5 6 0.000015146 -0.000724336 -0.000033783 6 1 -0.000051430 -0.000065905 0.000017303 7 1 0.000149573 -0.000117707 -0.000002814 8 1 -0.000141868 0.000013006 0.000035078 9 6 0.000048284 -0.000808513 0.000295217 10 1 -0.000034660 0.000323853 -0.000008271 11 1 0.000008744 -0.000074132 0.000057382 12 8 0.000055551 0.000902279 -0.000355757 13 1 -0.000142509 -0.000485406 0.000078608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486607 RMS 0.000375364 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 288.6781206024 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 288.6781206024 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) = -344.544161039 A.U. after 10 cycles Convg = 0.3750D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 117 NOA= 26 NOB= 26 NVA= 91 NVB= 91 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 8.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 53.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21571 -19.14514 -10.24218 -10.23617 -10.23536 Alpha occ. eigenvalues -- -10.18720 -10.18466 -1.10790 -1.01643 -0.79612 Alpha occ. eigenvalues -- -0.76677 -0.67673 -0.59904 -0.55642 -0.53639 Alpha occ. eigenvalues -- -0.48706 -0.45964 -0.45409 -0.42052 -0.40591 Alpha occ. eigenvalues -- -0.39311 -0.37185 -0.33975 -0.28078 -0.27250 Alpha occ. eigenvalues -- -0.22306 Alpha virt. eigenvalues -- 0.00680 0.06450 0.09679 0.12187 0.12979 Alpha virt. eigenvalues -- 0.13469 0.16303 0.17250 0.19190 0.20786 Alpha virt. eigenvalues -- 0.25484 0.26446 0.32437 0.41204 0.43395 Alpha virt. eigenvalues -- 0.49579 0.53443 0.54481 0.57355 0.57655 Alpha virt. eigenvalues -- 0.59039 0.59550 0.60403 0.63296 0.64918 Alpha virt. eigenvalues -- 0.69864 0.74002 0.74705 0.80682 0.81607 Alpha virt. eigenvalues -- 0.83759 0.85591 0.87777 0.89105 0.91634 Alpha virt. eigenvalues -- 0.96012 0.98077 0.99882 1.02085 1.03355 Alpha virt. eigenvalues -- 1.06599 1.11166 1.12956 1.22217 1.31855 Alpha virt. eigenvalues -- 1.34965 1.37289 1.38554 1.41813 1.46497 Alpha virt. eigenvalues -- 1.55621 1.56150 1.56837 1.60731 1.61973 Alpha virt. eigenvalues -- 1.73516 1.78490 1.82978 1.89761 1.93375 Alpha virt. eigenvalues -- 1.94842 1.98871 2.05333 2.07781 2.14657 Alpha virt. eigenvalues -- 2.17811 2.20381 2.22453 2.27612 2.29192 Alpha virt. eigenvalues -- 2.34632 2.37751 2.39235 2.46104 2.53846 Alpha virt. eigenvalues -- 2.58380 2.65641 2.66405 2.76814 2.81512 Alpha virt. eigenvalues -- 2.83187 2.96338 3.03879 3.15659 3.71341 Alpha virt. eigenvalues -- 3.99227 4.14318 4.19039 4.24918 4.40808 Alpha virt. eigenvalues -- 4.58694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.022012 0.311715 -0.054096 -0.075629 0.307986 -0.040134 2 C 0.311715 4.837401 0.589166 -0.056915 -0.101770 0.373436 3 C -0.054096 0.589166 4.917640 0.480065 -0.039822 -0.044202 4 C -0.075629 -0.056915 0.480065 4.997617 0.570867 0.003909 5 C 0.307986 -0.101770 -0.039822 0.570867 4.781852 0.004929 6 H -0.040134 0.373436 -0.044202 0.003909 0.004929 0.554865 7 H 0.003473 -0.039623 0.360792 -0.032104 0.004671 -0.000337 8 H 0.003549 0.005728 -0.037006 0.367037 -0.039205 -0.000110 9 C -0.046391 0.004715 0.005069 -0.068028 0.348617 -0.000175 10 H 0.001455 -0.000134 -0.000139 0.007548 -0.042468 -0.000017 11 H 0.002180 -0.000080 0.000043 -0.005632 -0.034375 0.000006 12 O 0.000311 -0.000029 0.000193 0.002123 -0.056664 0.000001 13 H 0.000607 -0.000244 -0.000049 0.000115 0.001436 0.000001 7 8 9 10 11 12 1 O 0.003473 0.003549 -0.046391 0.001455 0.002180 0.000311 2 C -0.039623 0.005728 0.004715 -0.000134 -0.000080 -0.000029 3 C 0.360792 -0.037006 0.005069 -0.000139 0.000043 0.000193 4 C -0.032104 0.367037 -0.068028 0.007548 -0.005632 0.002123 5 C 0.004671 -0.039205 0.348617 -0.042468 -0.034375 -0.056664 6 H -0.000337 -0.000110 -0.000175 -0.000017 0.000006 0.000001 7 H 0.556572 -0.001757 -0.000129 0.000003 -0.000001 0.000001 8 H -0.001757 0.546122 -0.001800 0.000019 0.000353 0.000588 9 C -0.000129 -0.001800 4.909341 0.337821 0.379493 0.270224 10 H 0.000003 0.000019 0.337821 0.641714 -0.042492 -0.035095 11 H -0.000001 0.000353 0.379493 -0.042492 0.568802 -0.044171 12 O 0.000001 0.000588 0.270224 -0.035095 -0.044171 8.233168 13 H 0.000000 -0.000034 -0.029393 -0.004838 0.008019 0.229762 13 1 O 0.000607 2 C -0.000244 3 C -0.000049 4 C 0.000115 5 C 0.001436 6 H 0.000001 7 H 0.000000 8 H -0.000034 9 C -0.029393 10 H -0.004838 11 H 0.008019 12 O 0.229762 13 H 0.407018 Mulliken atomic charges: 1 1 O -0.437038 2 C 0.076633 3 C -0.177654 4 C -0.190973 5 C 0.293945 6 H 0.147829 7 H 0.148439 8 H 0.156516 9 C -0.109363 10 H 0.136625 11 H 0.167856 12 O -0.600414 13 H 0.387599 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.437038 2 C 0.224462 3 C -0.029215 4 C -0.034457 5 C 0.293945 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.195118 10 H 0.000000 11 H 0.000000 12 O -0.212815 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.413583 2 C 0.107274 3 C -0.067691 4 C -0.053375 5 C 0.082443 6 H 0.063975 7 H 0.063762 8 H 0.076508 9 C 0.621436 10 H -0.070674 11 H -0.046956 12 O -0.611720 13 H 0.248603 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.413583 2 C 0.171249 3 C -0.003929 4 C 0.023132 5 C 0.082443 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.503806 10 H 0.000000 11 H 0.000000 12 O -0.363118 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 744.0291 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4890 Y= -0.0309 Z= -0.4079 Tot= 1.5442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5469 YY= -39.0359 ZZ= -38.7869 XY= 2.1478 XZ= -0.6670 YZ= 0.9909 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7570 YY= 0.7540 ZZ= 1.0030 XY= 2.1478 XZ= -0.6670 YZ= 0.9909 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.0156 YYY= 1.6290 ZZZ= -6.4076 XYY= 1.6245 XXY= -8.2113 XXZ= -3.4774 XZZ= -12.8020 YZZ= -2.2473 YYZ= -0.2245 XYZ= -0.5753 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -701.9193 YYYY= -181.5760 ZZZZ= -67.5155 XXXY= 5.1893 XXXZ= -5.9165 YYYX= -3.3999 YYYZ= 2.4095 ZZZX= 14.8044 ZZZY= -0.4253 XXYY= -131.9941 XXZZ= -113.9552 YYZZ= -45.9265 XXYZ= 3.9542 YYXZ= -1.0517 ZZXY= -3.4904 N-N= 2.886781206024D+02 E-N=-1.381622314508D+03 KE= 3.414526771348D+02 Exact polarizability: 70.776 0.361 55.435 -5.037 1.740 33.692 Approx polarizability: 99.713 0.544 94.391 -8.202 3.575 48.933 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000304294 -0.001327819 -0.000035531 2 6 0.000258428 0.000646168 -0.000090875 3 6 0.000146875 -0.000187979 0.000107577 4 6 -0.000250562 0.000002832 -0.000067994 5 6 0.000082339 0.000537807 0.000182819 6 1 0.000069501 0.000023084 -0.000041002 7 1 -0.000114622 0.000116561 0.000025950 8 1 0.000102789 0.000019942 -0.000050016 9 6 -0.000071862 0.000881417 -0.000287947 10 1 0.000015378 -0.000359786 0.000023261 11 1 -0.000010406 0.000054090 -0.000075027 12 8 -0.000085931 -0.000904215 0.000350708 13 1 0.000162369 0.000497900 -0.000041923 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327819 RMS 0.000361289 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 288.6781206024 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 288.6781206024 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) = -344.544652692 A.U. after 9 cycles Convg = 0.8560D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 117 NOA= 26 NOB= 26 NVA= 91 NVB= 91 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 53.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21549 -19.14430 -10.24259 -10.23619 -10.23599 Alpha occ. eigenvalues -- -10.18806 -10.18655 -1.10766 -1.01564 -0.79720 Alpha occ. eigenvalues -- -0.76692 -0.67687 -0.59985 -0.55711 -0.53677 Alpha occ. eigenvalues -- -0.48651 -0.45970 -0.45407 -0.42080 -0.40754 Alpha occ. eigenvalues -- -0.39410 -0.37159 -0.33975 -0.28119 -0.27254 Alpha occ. eigenvalues -- -0.22351 Alpha virt. eigenvalues -- 0.00657 0.06384 0.09968 0.11922 0.13187 Alpha virt. eigenvalues -- 0.13458 0.16231 0.16733 0.19148 0.20780 Alpha virt. eigenvalues -- 0.25431 0.26363 0.32264 0.41168 0.43347 Alpha virt. eigenvalues -- 0.49485 0.53456 0.54416 0.57311 0.57557 Alpha virt. eigenvalues -- 0.58771 0.59518 0.60391 0.63200 0.64953 Alpha virt. eigenvalues -- 0.69716 0.73982 0.74681 0.80742 0.81586 Alpha virt. eigenvalues -- 0.83568 0.85556 0.87575 0.89099 0.91506 Alpha virt. eigenvalues -- 0.96041 0.98073 0.99908 1.02210 1.03462 Alpha virt. eigenvalues -- 1.06679 1.11078 1.12829 1.22172 1.31829 Alpha virt. eigenvalues -- 1.34930 1.37245 1.38468 1.41788 1.46477 Alpha virt. eigenvalues -- 1.55631 1.56143 1.56836 1.60748 1.61962 Alpha virt. eigenvalues -- 1.73491 1.78475 1.82935 1.89747 1.93298 Alpha virt. eigenvalues -- 1.94792 1.98850 2.05270 2.07732 2.14627 Alpha virt. eigenvalues -- 2.17748 2.20323 2.22426 2.27568 2.29151 Alpha virt. eigenvalues -- 2.34610 2.37738 2.39182 2.46142 2.53814 Alpha virt. eigenvalues -- 2.58338 2.65590 2.66403 2.76757 2.81460 Alpha virt. eigenvalues -- 2.83196 2.96289 3.03852 3.15620 3.71407 Alpha virt. eigenvalues -- 3.99223 4.14280 4.19015 4.24861 4.40740 Alpha virt. eigenvalues -- 4.58599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.013139 0.312816 -0.053731 -0.075936 0.309553 -0.039188 2 C 0.312816 4.830624 0.589227 -0.056631 -0.101279 0.374743 3 C -0.053731 0.589227 4.921696 0.479303 -0.040160 -0.044062 4 C -0.075936 -0.056631 0.479303 5.006383 0.568409 0.003789 5 C 0.309553 -0.101279 -0.040160 0.568409 4.781079 0.004939 6 H -0.039188 0.374743 -0.044062 0.003789 0.004939 0.543584 7 H 0.003495 -0.039209 0.360163 -0.033458 0.004781 -0.000325 8 H 0.003610 0.005841 -0.038217 0.365788 -0.039889 -0.000110 9 C -0.046319 0.004712 0.005001 -0.068735 0.349217 -0.000170 10 H 0.001452 -0.000137 -0.000131 0.007525 -0.041551 -0.000017 11 H 0.002240 -0.000085 0.000048 -0.005784 -0.035398 0.000005 12 O 0.000303 -0.000034 0.000196 0.002235 -0.056834 0.000001 13 H 0.000600 -0.000233 -0.000047 0.000066 0.001243 0.000001 7 8 9 10 11 12 1 O 0.003495 0.003610 -0.046319 0.001452 0.002240 0.000303 2 C -0.039209 0.005841 0.004712 -0.000137 -0.000085 -0.000034 3 C 0.360163 -0.038217 0.005001 -0.000131 0.000048 0.000196 4 C -0.033458 0.365788 -0.068735 0.007525 -0.005784 0.002235 5 C 0.004781 -0.039889 0.349217 -0.041551 -0.035398 -0.056834 6 H -0.000325 -0.000110 -0.000170 -0.000017 0.000005 0.000001 7 H 0.563465 -0.001807 -0.000130 0.000002 -0.000001 0.000001 8 H -0.001807 0.560333 -0.001834 0.000019 0.000368 0.000608 9 C -0.000130 -0.001834 4.906787 0.340199 0.377587 0.271258 10 H 0.000002 0.000019 0.340199 0.629870 -0.042867 -0.034461 11 H -0.000001 0.000368 0.377587 -0.042867 0.583995 -0.045163 12 O 0.000001 0.000608 0.271258 -0.034461 -0.045163 8.233035 13 H 0.000000 -0.000032 -0.029275 -0.004666 0.008014 0.232112 13 1 O 0.000600 2 C -0.000233 3 C -0.000047 4 C 0.000066 5 C 0.001243 6 H 0.000001 7 H 0.000000 8 H -0.000032 9 C -0.029275 10 H -0.004666 11 H 0.008014 12 O 0.232112 13 H 0.398879 Mulliken atomic charges: 1 1 O -0.432035 2 C 0.079645 3 C -0.179287 4 C -0.192953 5 C 0.295891 6 H 0.156809 7 H 0.143020 8 H 0.145321 9 C -0.108298 10 H 0.144763 11 H 0.157041 12 O -0.603257 13 H 0.393338 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.432035 2 C 0.236454 3 C -0.036266 4 C -0.047632 5 C 0.295891 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.193506 10 H 0.000000 11 H 0.000000 12 O -0.209919 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.408008 2 C 0.110888 3 C -0.073267 4 C -0.053692 5 C 0.082777 6 H 0.071256 7 H 0.059624 8 H 0.068406 9 C 0.622704 10 H -0.064480 11 H -0.055901 12 O -0.616133 13 H 0.255826 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.408008 2 C 0.182145 3 C -0.013643 4 C 0.014713 5 C 0.082777 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.502323 10 H 0.000000 11 H 0.000000 12 O -0.360307 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 744.0517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5115 Y= -0.3056 Z= -0.5781 Tot= 1.6469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4752 YY= -39.1092 ZZ= -38.8157 XY= 1.9910 XZ= -0.6172 YZ= 0.9579 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6751 YY= 0.6908 ZZ= 0.9843 XY= 1.9910 XZ= -0.6172 YZ= 0.9579 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.2353 YYY= 0.5881 ZZZ= -6.8249 XYY= 1.5611 XXY= -9.1197 XXZ= -4.0724 XZZ= -12.7316 YZZ= -2.4319 YYZ= -0.3949 XYZ= -0.4996 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -701.3693 YYYY= -182.3544 ZZZZ= -67.6755 XXXY= 3.9793 XXXZ= -5.5975 YYYX= -3.9687 YYYZ= 2.2220 ZZZX= 15.2224 ZZZY= -0.4900 XXYY= -131.7727 XXZZ= -113.9018 YYZZ= -46.0018 XXYZ= 4.0151 YYXZ= -1.1939 ZZXY= -3.5937 N-N= 2.886781206024D+02 E-N=-1.381604655842D+03 KE= 3.414495364552D+02 Exact polarizability: 70.734 0.399 55.455 -5.088 1.752 33.680 Approx polarizability: 99.665 0.590 94.426 -8.229 3.582 48.900 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000056477 0.000151208 0.000293493 2 6 0.000077693 -0.000000711 0.000011737 3 6 0.000095328 -0.000022138 0.000424030 4 6 -0.000002158 -0.000055052 0.000152401 5 6 0.000178525 -0.000212610 0.000189211 6 1 -0.000046842 0.000026087 -0.000309914 7 1 -0.000029916 -0.000015958 -0.000247666 8 1 -0.000054351 0.000044618 -0.000261612 9 6 -0.000336641 0.000294616 -0.001083356 10 1 0.000051547 -0.000109803 -0.000008361 11 1 -0.000084973 0.000115316 0.000170697 12 8 0.000388985 -0.000333641 0.000956545 13 1 -0.000180720 0.000118068 -0.000287206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083356 RMS 0.000296414 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 288.6781206024 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 288.6781206024 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) = -344.544033635 A.U. after 9 cycles Convg = 0.8381D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 117 NOA= 26 NOB= 26 NVA= 91 NVB= 91 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 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 -- -19.21532 -19.14647 -10.24042 -10.23628 -10.23565 Alpha occ. eigenvalues -- -10.18829 -10.18584 -1.10750 -1.01754 -0.79694 Alpha occ. eigenvalues -- -0.76642 -0.67615 -0.59964 -0.55706 -0.53694 Alpha occ. eigenvalues -- -0.48675 -0.45917 -0.45385 -0.41990 -0.40724 Alpha occ. eigenvalues -- -0.39391 -0.37147 -0.34018 -0.28152 -0.27333 Alpha occ. eigenvalues -- -0.22335 Alpha virt. eigenvalues -- 0.00662 0.06343 0.09418 0.11973 0.13180 Alpha virt. eigenvalues -- 0.13792 0.16277 0.16939 0.19216 0.20867 Alpha virt. eigenvalues -- 0.25565 0.26437 0.32319 0.41221 0.43366 Alpha virt. eigenvalues -- 0.49642 0.53367 0.54632 0.57370 0.57646 Alpha virt. eigenvalues -- 0.58832 0.59511 0.60391 0.63182 0.64971 Alpha virt. eigenvalues -- 0.69808 0.74071 0.74706 0.80717 0.81542 Alpha virt. eigenvalues -- 0.83533 0.85613 0.87586 0.89383 0.91511 Alpha virt. eigenvalues -- 0.95994 0.97969 0.99931 1.01980 1.03299 Alpha virt. eigenvalues -- 1.06683 1.11118 1.12779 1.22143 1.31869 Alpha virt. eigenvalues -- 1.34943 1.37293 1.38507 1.41817 1.46466 Alpha virt. eigenvalues -- 1.55635 1.56146 1.56803 1.60760 1.61982 Alpha virt. eigenvalues -- 1.73504 1.78536 1.82929 1.89735 1.93343 Alpha virt. eigenvalues -- 1.94802 1.98857 2.05293 2.07828 2.14667 Alpha virt. eigenvalues -- 2.17779 2.20333 2.22430 2.27567 2.29160 Alpha virt. eigenvalues -- 2.34621 2.37778 2.39244 2.46019 2.53845 Alpha virt. eigenvalues -- 2.58357 2.65602 2.66416 2.76751 2.81500 Alpha virt. eigenvalues -- 2.83158 2.96287 3.03903 3.15661 3.71186 Alpha virt. eigenvalues -- 3.99239 4.14314 4.19066 4.24931 4.40763 Alpha virt. eigenvalues -- 4.58700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.013640 0.313027 -0.053934 -0.075629 0.309349 -0.039446 2 C 0.313027 4.832480 0.588682 -0.057085 -0.101146 0.374405 3 C -0.053934 0.588682 4.923293 0.479283 -0.040006 -0.044610 4 C -0.075629 -0.057085 0.479283 5.003673 0.569543 0.003821 5 C 0.309349 -0.101146 -0.040006 0.569543 4.776656 0.004959 6 H -0.039446 0.374405 -0.044610 0.003821 0.004959 0.548694 7 H 0.003511 -0.039707 0.359805 -0.033269 0.004766 -0.000327 8 H 0.003593 0.005814 -0.038228 0.366071 -0.039276 -0.000110 9 C -0.046108 0.004837 0.004961 -0.068354 0.349021 -0.000171 10 H 0.001478 -0.000128 -0.000133 0.007425 -0.042081 -0.000017 11 H 0.002116 -0.000083 0.000036 -0.005370 -0.034407 0.000005 12 O 0.000317 -0.000027 0.000196 0.002079 -0.055864 0.000001 13 H 0.000608 -0.000252 -0.000057 0.000252 0.001633 0.000001 7 8 9 10 11 12 1 O 0.003511 0.003593 -0.046108 0.001478 0.002116 0.000317 2 C -0.039707 0.005814 0.004837 -0.000128 -0.000083 -0.000027 3 C 0.359805 -0.038228 0.004961 -0.000133 0.000036 0.000196 4 C -0.033269 0.366071 -0.068354 0.007425 -0.005370 0.002079 5 C 0.004766 -0.039276 0.349021 -0.042081 -0.034407 -0.055864 6 H -0.000327 -0.000110 -0.000171 -0.000017 0.000005 0.000001 7 H 0.566254 -0.001800 -0.000130 0.000003 -0.000001 0.000001 8 H -0.001800 0.556456 -0.001797 0.000018 0.000361 0.000611 9 C -0.000130 -0.001797 4.912139 0.341875 0.380313 0.266812 10 H 0.000003 0.000018 0.341875 0.625026 -0.040442 -0.034797 11 H -0.000001 0.000361 0.380313 -0.040442 0.559064 -0.043648 12 O 0.000001 0.000611 0.266812 -0.034797 -0.043648 8.240298 13 H 0.000000 -0.000031 -0.029864 -0.004733 0.008000 0.228091 13 1 O 0.000608 2 C -0.000252 3 C -0.000057 4 C 0.000252 5 C 0.001633 6 H 0.000001 7 H 0.000000 8 H -0.000031 9 C -0.029864 10 H -0.004733 11 H 0.008000 12 O 0.228091 13 H 0.413099 Mulliken atomic charges: 1 1 O -0.432521 2 C 0.079183 3 C -0.179288 4 C -0.192439 5 C 0.296853 6 H 0.152794 7 H 0.140895 8 H 0.148317 9 C -0.113533 10 H 0.146505 11 H 0.174055 12 O -0.604071 13 H 0.383251 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.432521 2 C 0.231976 3 C -0.038393 4 C -0.044122 5 C 0.296853 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.207027 10 H 0.000000 11 H 0.000000 12 O -0.220820 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.408372 2 C 0.109344 3 C -0.070709 4 C -0.055703 5 C 0.086272 6 H 0.067994 7 H 0.057865 8 H 0.070594 9 C 0.614286 10 H -0.061020 11 H -0.040608 12 O -0.612870 13 H 0.242929 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.408372 2 C 0.177337 3 C -0.012845 4 C 0.014891 5 C 0.086272 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.512657 10 H 0.000000 11 H 0.000000 12 O -0.369941 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 744.0987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4631 Y= -0.2887 Z= -0.2545 Tot= 1.5129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6008 YY= -39.0867 ZZ= -38.7758 XY= 2.0305 XZ= -0.7718 YZ= 0.9792 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7797 YY= 0.7344 ZZ= 1.0453 XY= 2.0305 XZ= -0.7718 YZ= 0.9792 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.8977 YYY= 0.6640 ZZZ= -6.0712 XYY= 1.4303 XXY= -9.0930 XXZ= -2.9010 XZZ= -12.8517 YZZ= -2.4041 YYZ= -0.1050 XYZ= -0.5002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -702.7925 YYYY= -182.1283 ZZZZ= -67.4253 XXXY= 4.2461 XXXZ= -6.6182 YYYX= -3.8206 YYYZ= 2.2987 ZZZX= 14.3752 ZZZY= -0.4428 XXYY= -131.9935 XXZZ= -114.0244 YYZZ= -45.9465 XXYZ= 4.0559 YYXZ= -1.1357 ZZXY= -3.5277 N-N= 2.886781206024D+02 E-N=-1.381608204783D+03 KE= 3.414519748080D+02 Exact polarizability: 70.750 0.414 55.413 -5.000 1.771 33.689 Approx polarizability: 99.646 0.628 94.347 -8.200 3.632 48.929 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000034694 0.000030542 -0.000252400 2 6 -0.000053623 0.000029887 -0.000204630 3 6 -0.000054134 -0.000036227 -0.000188648 4 6 -0.000094564 0.000092202 -0.000407734 5 6 -0.000080754 0.000025948 -0.000037156 6 1 0.000058174 -0.000053930 0.000286545 7 1 0.000058921 0.000002987 0.000269909 8 1 0.000021071 -0.000038610 0.000245842 9 6 0.000323157 -0.000247561 0.001078279 10 1 -0.000069693 0.000101962 0.000024610 11 1 0.000078853 -0.000131157 -0.000164358 12 8 -0.000429879 0.000332870 -0.000946559 13 1 0.000207775 -0.000108916 0.000296300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001078279 RMS 0.000290878 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= 3 J= 1 Difference= 4.4291338260D-04 Isotropic polarizability= 53.29 Bohr**3. 1 2 3 1 0.707481D+02 2 0.406372D+00 0.554344D+02 3 -0.504436D+01 0.176151D+01 0.336829D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.1994837479D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 39 D= 1.2680364933D-03 Max difference in off-diagonal hyperpolarizabilities= 2.3842052958D-02 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 -0.205763D+02 K= 2 block: 1 2 1 -0.188271D+02 2 0.241220D+02 0.531724D+00 K= 3 block: 1 2 3 1 -0.426110D+01 2 -0.405397D+01 0.111286D+02 3 -0.232026D+02 -0.505940D+01 -0.248311D+01 Full mass-weighted force constant matrix: Low frequencies --- -60.5836 -11.4389 -3.6729 0.0009 0.0012 0.0014 Low frequencies --- 10.7985 158.3088 289.8659 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 24.4260878 21.4134155 20.5727346 Diagonal vibrational hyperpolarizability: 60.7363929 18.8272759 114.7270306 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 -- -60.5312 158.3085 289.8655 Red. masses -- 2.9197 4.5522 2.0865 Frc consts -- 0.0063 0.0672 0.1033 IR Inten -- 2.4263 0.2788 33.8194 Raman Activ -- 3.2176 4.9647 1.3904 Depolar (P) -- 0.7485 0.7372 0.7263 Depolar (U) -- 0.8562 0.8488 0.8414 Atom AN X Y Z X Y Z X Y Z 1 8 0.07 -0.04 0.09 -0.01 0.04 -0.12 -0.08 0.08 0.06 2 6 0.06 0.02 0.11 0.06 -0.04 0.15 -0.06 -0.04 -0.02 3 6 -0.04 0.03 -0.03 0.13 -0.05 0.18 0.06 -0.04 -0.05 4 6 -0.08 -0.02 -0.15 0.10 0.04 -0.10 0.10 0.08 0.03 5 6 -0.01 -0.07 -0.08 0.00 0.09 -0.25 0.00 0.13 0.06 6 1 0.11 0.04 0.23 0.05 -0.09 0.27 -0.13 -0.11 -0.04 7 1 -0.07 0.07 -0.05 0.20 -0.10 0.37 0.11 -0.12 -0.11 8 1 -0.15 -0.03 -0.28 0.15 0.07 -0.10 0.21 0.12 0.02 9 6 0.00 -0.13 -0.10 0.03 0.05 -0.04 0.02 -0.09 -0.06 10 1 0.01 -0.14 -0.45 0.12 0.04 0.06 0.26 -0.12 -0.32 11 1 0.03 -0.45 0.04 0.21 0.08 0.01 -0.14 -0.38 0.00 12 8 -0.02 0.18 0.13 -0.25 -0.10 0.13 -0.05 -0.10 0.00 13 1 -0.02 0.49 0.03 -0.53 -0.23 0.07 0.37 0.55 -0.04 4 5 6 A A A Frequencies -- 348.9113 424.2489 612.6561 Red. masses -- 1.4267 4.1287 3.3728 Frc consts -- 0.1023 0.4378 0.7459 IR Inten -- 96.5204 33.8017 5.5936 Raman Activ -- 1.7714 3.6428 0.7982 Depolar (P) -- 0.7492 0.3868 0.6811 Depolar (U) -- 0.8566 0.5578 0.8103 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.02 0.07 0.17 -0.07 0.09 0.04 0.00 0.13 2 6 0.00 0.00 -0.03 0.12 0.03 -0.06 -0.03 0.02 -0.26 3 6 0.02 0.00 -0.05 0.05 0.03 -0.08 0.08 -0.02 0.27 4 6 0.05 0.01 0.06 0.06 -0.09 0.13 -0.02 0.01 -0.18 5 6 0.02 0.02 0.07 0.04 -0.09 0.05 0.00 0.00 0.04 6 1 -0.02 -0.02 -0.06 0.16 0.08 -0.11 -0.11 0.05 -0.65 7 1 0.02 -0.01 -0.13 -0.02 0.11 -0.19 0.09 -0.02 0.35 8 1 0.07 0.02 0.04 0.03 -0.11 0.17 -0.05 0.04 -0.45 9 6 -0.01 -0.04 -0.09 -0.11 0.13 -0.06 -0.05 -0.01 0.02 10 1 0.05 -0.05 -0.25 -0.22 0.15 0.13 -0.05 -0.01 -0.01 11 1 -0.09 -0.21 -0.05 -0.03 0.32 -0.11 -0.11 -0.03 0.01 12 8 -0.04 0.05 -0.01 -0.30 -0.01 -0.06 -0.01 0.01 -0.01 13 1 -0.65 -0.62 -0.03 0.12 0.63 -0.11 0.01 -0.01 0.00 7 8 9 A A A Frequencies -- 639.4581 725.4254 747.6569 Red. masses -- 4.7913 2.4681 1.6803 Frc consts -- 1.1543 0.7652 0.5534 IR Inten -- 7.3015 13.3687 43.3039 Raman Activ -- 3.7784 1.9823 1.4464 Depolar (P) -- 0.4338 0.4534 0.6601 Depolar (U) -- 0.6051 0.6240 0.7953 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 -0.07 0.23 -0.03 -0.07 -0.03 -0.02 -0.03 -0.07 2 6 -0.12 -0.01 -0.09 -0.07 0.00 -0.10 0.01 -0.02 0.15 3 6 -0.12 -0.01 0.03 -0.08 -0.01 0.03 -0.03 -0.01 0.05 4 6 -0.05 0.03 0.18 -0.05 0.03 -0.03 -0.03 0.02 -0.02 5 6 0.02 0.02 -0.34 0.11 -0.02 0.18 0.06 -0.01 0.10 6 1 -0.14 0.06 -0.38 0.14 0.00 0.71 -0.13 0.09 -0.77 7 1 -0.12 -0.03 -0.16 0.00 -0.06 0.36 -0.11 0.02 -0.43 8 1 -0.13 -0.03 0.33 -0.20 0.00 -0.20 -0.13 0.01 -0.25 9 6 0.23 0.07 -0.12 0.18 0.10 -0.09 0.09 0.05 -0.04 10 1 0.23 0.07 0.06 0.23 0.09 -0.09 0.12 0.05 -0.06 11 1 0.47 0.20 -0.09 0.14 0.06 -0.09 0.04 0.01 -0.04 12 8 0.04 -0.03 0.04 -0.05 -0.02 0.01 -0.03 -0.01 0.00 13 1 -0.06 0.11 -0.03 -0.14 0.13 -0.07 -0.07 0.06 -0.04 10 11 12 A A A Frequencies -- 818.9173 869.8179 901.1868 Red. masses -- 1.2709 1.2860 6.0954 Frc consts -- 0.5022 0.5733 2.9166 IR Inten -- 16.5935 0.5695 4.5339 Raman Activ -- 0.7275 2.0764 4.4690 Depolar (P) -- 0.7473 0.7499 0.7349 Depolar (U) -- 0.8554 0.8571 0.8472 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.02 -0.02 0.00 0.01 0.01 0.17 0.20 -0.01 2 6 -0.01 0.01 -0.05 0.01 0.00 0.04 0.27 -0.25 -0.07 3 6 0.02 0.00 0.06 -0.02 0.01 -0.12 -0.28 -0.27 0.03 4 6 0.03 -0.02 0.11 0.02 -0.01 0.09 -0.18 0.15 0.05 5 6 -0.02 0.00 -0.04 0.00 0.00 -0.01 -0.01 0.10 0.01 6 1 0.05 -0.04 0.31 -0.06 0.01 -0.28 0.24 -0.30 -0.07 7 1 -0.09 0.05 -0.52 0.14 -0.06 0.72 -0.47 -0.03 0.10 8 1 -0.14 0.05 -0.75 -0.12 0.04 -0.57 0.22 0.31 -0.04 9 6 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 10 1 -0.05 -0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 0.10 11 1 0.03 0.02 0.01 0.02 0.02 0.00 0.05 0.10 -0.02 12 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 13 1 0.03 0.00 0.01 0.01 0.01 0.00 -0.01 0.03 -0.02 13 14 15 A A A Frequencies -- 935.1877 983.9932 1038.8537 Red. masses -- 2.4945 1.8956 1.6757 Frc consts -- 1.2854 1.0814 1.0655 IR Inten -- 20.6577 5.9153 57.0575 Raman Activ -- 3.7804 3.2528 2.2229 Depolar (P) -- 0.2414 0.1656 0.7326 Depolar (U) -- 0.3890 0.2842 0.8456 Atom AN X Y Z X Y Z X Y Z 1 8 -0.05 0.22 0.02 0.02 -0.08 -0.01 -0.03 -0.07 0.00 2 6 -0.02 0.00 0.01 -0.06 0.01 0.01 0.02 0.02 0.00 3 6 0.06 0.01 0.00 0.00 -0.01 0.00 -0.07 0.02 0.02 4 6 0.00 -0.14 -0.04 0.00 0.19 0.01 0.09 -0.03 -0.02 5 6 -0.01 -0.10 0.06 0.05 0.01 0.02 -0.05 0.03 0.02 6 1 -0.30 -0.29 0.00 0.09 0.17 -0.02 0.12 0.13 -0.02 7 1 -0.05 0.15 0.01 0.28 -0.37 -0.08 -0.39 0.44 0.11 8 1 -0.05 -0.17 0.05 0.09 0.23 0.01 0.67 0.20 -0.13 9 6 0.05 -0.08 -0.12 -0.05 -0.16 -0.05 -0.06 0.04 -0.10 10 1 -0.24 -0.04 0.37 -0.37 -0.11 0.44 -0.05 0.03 0.04 11 1 0.31 0.42 -0.23 0.15 0.37 -0.18 -0.05 0.12 -0.12 12 8 0.03 -0.01 0.04 0.01 0.02 0.01 0.07 -0.05 0.07 13 1 -0.24 0.23 -0.12 -0.17 0.17 -0.10 -0.10 0.09 -0.02 16 17 18 A A A Frequencies -- 1057.2374 1117.4439 1177.4559 Red. masses -- 3.3918 2.8117 1.6546 Frc consts -- 2.2337 2.0686 1.3516 IR Inten -- 76.1472 5.4848 9.9554 Raman Activ -- 8.8051 11.8627 4.9702 Depolar (P) -- 0.2565 0.2515 0.7035 Depolar (U) -- 0.4083 0.4019 0.8259 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.00 0.01 0.18 0.10 -0.02 0.06 0.01 -0.01 2 6 -0.05 0.01 0.01 -0.22 0.09 0.05 -0.09 -0.05 0.01 3 6 -0.08 0.03 0.02 -0.12 -0.09 0.02 -0.04 0.06 0.01 4 6 0.11 -0.03 -0.02 0.05 -0.12 -0.02 0.04 0.09 0.00 5 6 0.04 -0.03 -0.01 -0.05 -0.03 0.00 0.12 -0.08 -0.02 6 1 -0.08 -0.01 0.02 0.05 0.40 0.02 -0.45 -0.42 0.05 7 1 -0.36 0.40 0.11 0.24 -0.60 -0.09 -0.12 0.17 0.04 8 1 0.55 0.15 -0.11 0.47 0.04 -0.10 0.06 0.10 0.00 9 6 0.18 -0.18 0.19 0.02 0.05 -0.01 -0.06 0.04 -0.03 10 1 0.09 -0.15 0.23 0.06 0.04 -0.10 -0.43 0.08 -0.28 11 1 0.24 -0.01 0.13 -0.01 -0.06 0.03 0.20 -0.11 0.13 12 8 -0.14 0.13 -0.17 0.00 -0.01 0.01 -0.01 -0.02 0.02 13 1 0.05 -0.05 -0.06 0.04 -0.04 0.03 0.28 -0.22 0.18 19 20 21 A A A Frequencies -- 1197.2156 1256.1220 1282.0372 Red. masses -- 1.6604 2.1981 1.5746 Frc consts -- 1.4022 2.0435 1.5248 IR Inten -- 23.5730 8.3300 4.7650 Raman Activ -- 4.8409 7.0556 1.9663 Depolar (P) -- 0.2606 0.5517 0.1766 Depolar (U) -- 0.4135 0.7111 0.3002 Atom AN X Y Z X Y Z X Y Z 1 8 0.14 -0.05 -0.03 -0.04 0.07 0.01 0.05 -0.01 -0.01 2 6 -0.11 -0.06 0.01 -0.04 -0.03 0.00 -0.08 -0.05 0.01 3 6 0.03 0.03 0.00 -0.13 -0.03 0.02 0.04 -0.05 -0.01 4 6 0.00 0.01 0.01 0.18 0.00 -0.03 0.05 -0.02 -0.02 5 6 -0.05 0.08 -0.01 0.19 -0.02 -0.06 -0.06 0.14 0.05 6 1 -0.37 -0.35 0.05 0.28 0.32 -0.01 0.23 0.29 -0.03 7 1 -0.14 0.27 0.05 -0.21 0.06 0.04 -0.23 0.31 0.07 8 1 -0.17 -0.06 0.02 -0.50 -0.29 0.08 -0.41 -0.21 0.08 9 6 0.01 -0.01 0.02 -0.07 -0.02 0.04 -0.01 -0.04 -0.06 10 1 0.34 -0.06 0.24 -0.06 -0.02 0.06 -0.13 -0.02 0.04 11 1 -0.44 0.07 -0.16 -0.49 -0.01 -0.10 0.49 0.07 0.07 12 8 0.02 0.01 0.00 0.02 -0.01 0.01 -0.02 0.02 0.00 13 1 -0.29 0.22 -0.17 -0.18 0.15 -0.10 0.30 -0.22 0.18 22 23 24 A A A Frequencies -- 1382.5026 1433.5466 1452.6221 Red. masses -- 1.3616 1.4617 1.8565 Frc consts -- 1.5333 1.7699 2.3081 IR Inten -- 3.3004 53.1788 28.6635 Raman Activ -- 8.0301 5.0494 21.2465 Depolar (P) -- 0.7390 0.7228 0.5922 Depolar (U) -- 0.8499 0.8391 0.7439 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.01 0.00 0.01 -0.03 0.00 0.00 -0.04 0.00 2 6 0.05 0.02 -0.01 0.05 0.01 -0.01 0.09 0.02 -0.01 3 6 -0.08 0.04 0.02 -0.09 0.05 0.02 -0.10 0.06 0.03 4 6 0.05 -0.01 -0.01 0.09 -0.02 -0.02 0.09 -0.05 -0.02 5 6 0.02 -0.01 0.01 -0.04 0.05 0.02 -0.10 0.10 0.02 6 1 -0.14 -0.18 0.01 -0.15 -0.21 0.01 -0.17 -0.26 0.01 7 1 0.10 -0.20 -0.04 0.09 -0.21 -0.03 0.14 -0.28 -0.05 8 1 -0.03 -0.05 0.00 -0.14 -0.12 0.02 -0.14 -0.16 0.02 9 6 -0.08 -0.02 -0.08 -0.07 0.01 0.04 0.13 -0.04 -0.01 10 1 0.65 -0.13 0.36 0.07 0.00 -0.08 -0.58 0.07 -0.17 11 1 0.04 0.09 -0.09 0.60 -0.13 0.34 -0.37 0.17 -0.26 12 8 -0.02 0.05 0.02 0.04 -0.03 -0.04 -0.02 0.00 0.02 13 1 0.37 -0.27 0.25 -0.39 0.28 -0.27 0.19 -0.13 0.13 25 26 27 A A A Frequencies -- 1524.8928 1536.6721 1643.0225 Red. masses -- 1.1008 4.7460 5.8905 Frc consts -- 1.5081 6.6030 9.3689 IR Inten -- 0.7895 16.0592 0.4297 Raman Activ -- 16.9067 85.5774 11.3930 Depolar (P) -- 0.5745 0.2738 0.3179 Depolar (U) -- 0.7297 0.4299 0.4824 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 -0.07 0.00 0.01 0.00 0.00 2 6 0.00 -0.02 0.00 0.04 0.36 0.02 0.05 0.22 0.01 3 6 0.00 0.01 0.00 0.01 -0.30 -0.03 0.01 -0.26 -0.02 4 6 0.01 0.00 0.00 -0.10 -0.10 0.01 0.23 0.29 -0.02 5 6 -0.02 0.00 0.00 0.21 0.20 -0.02 -0.30 -0.30 0.03 6 1 0.03 0.00 -0.01 -0.63 -0.27 0.10 -0.27 -0.06 0.04 7 1 0.02 -0.01 -0.01 -0.29 0.04 0.06 -0.35 0.16 0.08 8 1 -0.01 0.00 0.00 0.01 -0.08 -0.01 -0.52 0.04 0.11 9 6 0.04 0.04 -0.06 -0.05 -0.03 0.00 0.08 0.05 -0.01 10 1 -0.25 0.07 0.65 -0.18 -0.01 0.19 0.19 0.03 -0.07 11 1 -0.10 -0.67 0.20 -0.01 -0.12 0.05 -0.03 0.01 -0.03 12 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 -0.02 0.01 28 29 30 A A A Frequencies -- 3024.7620 3099.8187 3264.0981 Red. masses -- 1.0685 1.0956 1.0907 Frc consts -- 5.7598 6.2024 6.8466 IR Inten -- 48.7909 23.6633 3.8455 Raman Activ -- 100.4104 110.1079 87.0338 Depolar (P) -- 0.1455 0.3884 0.7454 Depolar (U) -- 0.2540 0.5595 0.8541 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.16 0.05 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.62 0.48 -0.08 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.20 -0.53 -0.08 9 6 -0.02 -0.07 0.02 0.02 -0.05 -0.07 0.00 0.00 0.00 10 1 0.12 0.95 0.01 0.04 0.25 -0.01 0.00 0.00 0.00 11 1 0.08 -0.11 -0.24 -0.30 0.35 0.85 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3276.2977 3301.3884 3736.7072 Red. masses -- 1.0977 1.1043 1.0662 Frc consts -- 6.9422 7.0912 8.7717 IR Inten -- 1.2415 1.4557 11.7772 Raman Activ -- 59.7746 128.3183 70.2617 Depolar (P) -- 0.1727 0.1592 0.2552 Depolar (U) -- 0.2945 0.2747 0.4066 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.01 0.00 -0.06 0.06 0.02 0.00 0.00 0.00 3 6 -0.04 -0.03 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 4 6 0.03 -0.07 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.20 0.19 0.05 0.65 -0.64 -0.17 0.00 0.00 0.00 7 1 0.40 0.31 -0.05 0.27 0.21 -0.03 0.00 0.00 0.00 8 1 -0.29 0.75 0.12 -0.03 0.08 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.06 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.31 -0.26 -0.91 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 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 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 98.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 255.37573 954.643451118.81687 X 0.99985 0.01500 -0.00911 Y -0.01493 0.99986 0.00756 Z 0.00922 -0.00743 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33916 0.09073 0.07742 Rotational constants (GHZ): 7.06700 1.89049 1.61308 1 imaginary frequencies ignored. Zero-point vibrational energy 270704.9 (Joules/Mol) 64.70003 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 227.77 417.05 502.00 610.40 881.47 (Kelvin) 920.04 1043.72 1075.71 1178.24 1251.47 1296.61 1345.52 1415.75 1494.68 1521.13 1607.75 1694.09 1722.52 1807.28 1844.56 1989.11 2062.55 2090.00 2193.98 2210.93 2363.94 4351.95 4459.94 4696.30 4713.86 4749.96 5376.28 Zero-point correction= 0.103106 (Hartree/Particle) Thermal correction to Energy= 0.108591 Thermal correction to Enthalpy= 0.109535 Thermal correction to Gibbs Free Energy= 0.073734 Sum of electronic and zero-point Energies= -344.441177 Sum of electronic and thermal Energies= -344.435692 Sum of electronic and thermal Enthalpies= -344.434748 Sum of electronic and thermal Free Energies= -344.470549 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 68.142 20.679 75.350 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.659 Rotational 0.889 2.981 27.103 Vibrational 66.364 14.718 8.588 Vibration 1 0.621 1.893 2.570 Vibration 2 0.686 1.693 1.475 Vibration 3 0.726 1.577 1.171 Vibration 4 0.786 1.417 0.878 Vibration 5 0.972 1.005 0.428 Q Log10(Q) Ln(Q) Total Bot 0.121583D-33 -33.915129 -78.092469 Total V=0 0.323794D+14 13.510269 31.108543 Vib (Bot) 0.170450D-46 -46.768404 -107.688229 Vib (Bot) 1 0.127770D+01 0.106428 0.245059 Vib (Bot) 2 0.659780D+00 -0.180601 -0.415849 Vib (Bot) 3 0.529160D+00 -0.276413 -0.636465 Vib (Bot) 4 0.412535D+00 -0.384539 -0.885433 Vib (Bot) 5 0.240548D+00 -0.618799 -1.424837 Vib (V=0) 0.453935D+01 0.656994 1.512784 Vib (V=0) 1 0.187204D+01 0.272316 0.627031 Vib (V=0) 2 0.132783D+01 0.123144 0.283549 Vib (V=0) 3 0.122802D+01 0.089205 0.205401 Vib (V=0) 4 0.114822D+01 0.060024 0.138210 Vib (V=0) 5 0.105485D+01 0.023192 0.053403 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381539D+08 7.581539 17.457138 Rotational 0.186955D+06 5.271736 12.138621 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000090829 0.000010824 0.000020432 2 6 -0.000003053 -0.000090925 0.000031172 3 6 -0.000019036 0.000121865 -0.000008531 4 6 0.000015568 -0.000136353 -0.000021128 5 6 -0.000092503 0.000088958 0.000001454 6 1 -0.000015310 -0.000008462 0.000000996 7 1 -0.000009681 0.000014774 0.000008410 8 1 0.000006472 -0.000011929 -0.000012879 9 6 0.000029765 0.000001494 -0.000000533 10 1 0.000001017 0.000004840 -0.000009861 11 1 -0.000011177 -0.000008712 -0.000002845 12 8 0.000001451 -0.000005891 -0.000015777 13 1 0.000005658 0.000019515 0.000009091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136353 RMS 0.000043000 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000091( 1) 0.000011( 14) 0.000020( 27) 2 C -0.000003( 2) -0.000091( 15) 0.000031( 28) 3 C -0.000019( 3) 0.000122( 16) -0.000009( 29) 4 C 0.000016( 4) -0.000136( 17) -0.000021( 30) 5 C -0.000093( 5) 0.000089( 18) 0.000001( 31) 6 H -0.000015( 6) -0.000008( 19) 0.000001( 32) 7 H -0.000010( 7) 0.000015( 20) 0.000008( 33) 8 H 0.000006( 8) -0.000012( 21) -0.000013( 34) 9 C 0.000030( 9) 0.000001( 22) -0.000001( 35) 10 H 0.000001( 10) 0.000005( 23) -0.000010( 36) 11 H -0.000011( 11) -0.000009( 24) -0.000003( 37) 12 O 0.000001( 12) -0.000006( 25) -0.000016( 38) 13 H 0.000006( 13) 0.000020( 26) 0.000009( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000136353 RMS 0.000043000 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 --- -0.00045 0.00347 0.00972 0.01134 0.02273 Eigenvalues --- 0.03411 0.04431 0.04708 0.05678 0.06351 Eigenvalues --- 0.07199 0.08251 0.08822 0.11740 0.16820 Eigenvalues --- 0.17808 0.20238 0.21239 0.21313 0.25051 Eigenvalues --- 0.29210 0.35948 0.53081 0.61998 0.68836 Eigenvalues --- 0.74887 0.78501 0.83915 0.91046 0.99066 Eigenvalues --- 1.07388 1.28730 1.38392 Eigenvalue 1 out of range, new value = 0.000448 Eigenvector: 1 X1 -0.05072 Y1 0.15553 Z1 0.02809 X2 -0.00582 Y2 0.14770 Z2 0.03032 X3 0.01059 Y3 -0.06061 Z3 -0.01305 X4 -0.02460 Y4 -0.19092 Z4 -0.04223 X5 -0.06436 Y5 -0.05413 Z5 -0.01251 X6 0.00903 Y6 0.28863 Z6 0.06133 X7 0.04529 Y7 -0.11992 Z7 -0.02273 X8 -0.02494 Y8 -0.35894 Z8 -0.08265 X9 -0.10829 Y9 -0.04378 Z9 -0.02382 X10 -0.15268 Y10 -0.36098 Z10 0.00923 X11 -0.37827 Y11 0.12167 Z11 -0.10745 X12 0.22519 Y12 0.15822 Z12 0.03380 X13 0.47954 Y13 0.03628 Z13 0.11729 Angle between quadratic step and forces= 83.26 degrees. Linear search not attempted -- first point. TrRot= -0.000013 0.000347 -0.000019 1.042306 -0.000139 -1.042415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34445 0.00009 0.00000 -0.00086 -0.00085 -2.34531 Y1 0.37492 0.00001 0.00000 0.00242 0.00298 0.37790 Z1 0.34424 0.00002 0.00000 0.00055 0.00041 0.34465 X2 -2.36915 0.00000 0.00000 -0.00009 -0.00026 -2.36942 Y2 0.37296 -0.00009 0.00000 0.00180 0.00205 0.37501 Z2 2.91865 0.00003 0.00000 0.00062 0.00048 2.91914 X3 0.03315 -0.00002 0.00000 0.00026 0.00002 0.03317 Y3 0.37757 0.00012 0.00000 -0.00033 -0.00045 0.37712 Z3 3.84130 -0.00001 0.00000 -0.00034 -0.00031 3.84099 X4 1.66468 0.00002 0.00000 -0.00045 -0.00054 1.66414 Y4 0.39566 -0.00014 0.00000 -0.00394 -0.00398 0.39169 Z4 1.68212 -0.00002 0.00000 -0.00102 -0.00087 1.68125 X5 0.14079 -0.00009 0.00000 -0.00140 -0.00134 0.13945 Y5 0.39971 0.00009 0.00000 -0.00054 -0.00016 0.39955 Z5 -0.40083 0.00000 0.00000 -0.00035 -0.00031 -0.40114 X6 -4.21485 -0.00002 0.00000 0.00010 -0.00014 -4.21499 Y6 0.37406 -0.00001 0.00000 0.00378 0.00412 0.37819 Z6 3.78725 0.00000 0.00000 0.00108 0.00081 3.78806 X7 0.58021 -0.00001 0.00000 0.00078 0.00040 0.58061 Y7 0.37466 0.00001 0.00000 -0.00073 -0.00114 0.37351 Z7 5.81001 0.00001 0.00000 -0.00046 -0.00040 5.80962 X8 3.70791 0.00001 0.00000 -0.00045 -0.00053 3.70738 Y8 0.39787 -0.00001 0.00000 -0.00691 -0.00717 0.39071 Z8 1.67076 -0.00001 0.00000 -0.00211 -0.00182 1.66894 X9 0.63425 0.00003 0.00000 -0.00163 -0.00139 0.63286 Y9 0.33676 0.00000 0.00000 -0.00037 0.00030 0.33706 Z9 -3.18519 0.00000 0.00000 -0.00050 -0.00044 -3.18563 X10 -1.18944 0.00000 0.00000 -0.00205 -0.00172 -1.19116 Y10 0.48534 0.00000 0.00000 -0.00497 -0.00399 0.48135 Z10 -4.17266 -0.00001 0.00000 -0.00048 -0.00053 -4.17319 X11 1.78769 -0.00001 0.00000 -0.00554 -0.00507 1.78262 Y11 1.95499 -0.00001 0.00000 0.00203 0.00264 1.95762 Z11 -3.76064 0.00000 0.00000 -0.00158 -0.00124 -3.76188 X12 2.04046 0.00000 0.00000 0.00339 0.00346 2.04391 Y12 -1.82210 -0.00001 0.00000 0.00256 0.00316 -1.81894 Z12 -3.97940 -0.00002 0.00000 0.00067 0.00058 -3.97882 X13 1.13813 0.00001 0.00000 0.00811 0.00798 1.14610 Y13 -3.30553 0.00002 0.00000 0.00101 0.00164 -3.30389 Z13 -3.38965 0.00001 0.00000 0.00396 0.00362 -3.38603 Item Value Threshold Converged? 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LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 37 minutes 48.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 18:25:25 2010.