Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2380. 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 09-Jan-2011 ********************************************* %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; ----------- Maleic acid ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.69457 -1.07548 0.00104 C -1.75551 -0.02945 -0.00095 O -2.93054 -0.34698 -0.00183 O -1.34388 1.24811 -0.00289 H -2.15791 1.78734 -0.00402 C 0.64897 -1.04598 0.00195 H 1.15153 -2.00952 0.00368 H -1.15711 -2.05867 0.002 C 1.60654 0.09721 0.00111 O 1.38345 1.28483 -0.00117 O 2.87388 -0.4065 0.00303 H 3.46765 0.36738 0.00228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694570 -1.075475 0.001044 2 6 0 -1.755512 -0.029451 -0.000952 3 8 0 -2.930540 -0.346983 -0.001833 4 8 0 -1.343881 1.248111 -0.002886 5 1 0 -2.157910 1.787337 -0.004020 6 6 0 0.648972 -1.045981 0.001948 7 1 0 1.151530 -2.009523 0.003676 8 1 0 -1.157110 -2.058666 0.002001 9 6 0 1.606537 0.097207 0.001112 10 8 0 1.383451 1.284835 -0.001170 11 8 0 2.873878 -0.406503 0.003034 12 1 0 3.467651 0.367376 0.002281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489889 0.000000 3 O 2.351653 1.217176 0.000000 4 O 2.412608 1.342241 2.249847 0.000000 5 H 3.215134 1.860821 2.269864 0.976427 0.000000 6 C 1.343866 2.610533 3.647125 3.038807 3.988272 7 H 2.068946 3.517328 4.407649 4.103572 5.036725 8 H 1.086558 2.115610 2.464737 3.312051 3.974088 9 C 2.582688 3.364435 4.558770 3.166949 4.126455 10 O 3.144716 3.403004 4.612304 2.727580 3.576836 11 O 3.630612 4.644721 5.804725 4.530703 5.489250 12 H 4.405213 5.238217 6.437948 4.891479 5.802005 6 7 8 9 10 6 C 0.000000 7 H 1.086730 0.000000 8 H 2.070619 2.309164 0.000000 9 C 1.491244 2.155307 3.505072 0.000000 10 O 2.443802 3.302515 4.199221 1.208401 0.000000 11 O 2.314981 2.352904 4.356433 1.363774 2.254332 12 H 3.153178 3.318745 5.222461 1.880622 2.277198 11 12 11 O 0.000000 12 H 0.975426 0.000000 Stoichiometry C4H4O4 Framework group C1[X(C4H4O4)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686533 -1.080623 0.001044 2 6 0 -1.755243 -0.042536 -0.000952 3 8 0 -2.927872 -0.368818 -0.001833 4 8 0 -1.353147 1.238059 -0.002886 5 1 0 -2.171173 1.771202 -0.004020 6 6 0 0.656751 -1.041114 0.001948 7 1 0 1.166478 -2.000884 0.003676 8 1 0 -1.141732 -2.067234 0.002001 9 6 0 1.605768 0.109179 0.001112 10 8 0 1.373835 1.295111 -0.001170 11 8 0 2.876828 -0.385069 0.003034 12 1 0 3.464817 0.393215 0.002281 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3372867 1.1828641 0.9682728 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.297360186232 -2.042081555725 0.001973053185 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.297360186232 -2.042081555725 0.001973053185 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.297360186232 -2.042081555725 0.001973053185 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.297360186232 -2.042081555725 0.001973053185 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.316929212138 -0.080382181351 -0.001799342448 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 -3.316929212138 -0.080382181351 -0.001799342448 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 -3.316929212138 -0.080382181351 -0.001799342448 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.316929212138 -0.080382181351 -0.001799342448 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 -5.532876163744 -0.696964420849 -0.003464238926 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 O3 Shell 10 SP 3 bf 32 - 35 -5.532876163744 -0.696964420849 -0.003464238926 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 O3 Shell 11 SP 1 bf 36 - 39 -5.532876163744 -0.696964420849 -0.003464238926 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 -5.532876163744 -0.696964420849 -0.003464238926 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 -2.557077440043 2.339592524829 -0.005454271212 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 O4 Shell 14 SP 3 bf 47 - 50 -2.557077440043 2.339592524829 -0.005454271212 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 O4 Shell 15 SP 1 bf 51 - 54 -2.557077440043 2.339592524829 -0.005454271212 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 -2.557077440043 2.339592524829 -0.005454271212 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.102922048449 3.347086615682 -0.007596690958 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.102922048449 3.347086615682 -0.007596690958 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 1.241079857507 -1.967420896328 0.003681256290 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 C6 Shell 20 SP 3 bf 64 - 67 1.241079857507 -1.967420896328 0.003681256290 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 C6 Shell 21 SP 1 bf 68 - 71 1.241079857507 -1.967420896328 0.003681256290 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 1.241079857507 -1.967420896328 0.003681256290 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 2.204323041511 -3.781122459648 0.006946537396 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 2.204323041511 -3.781122459648 0.006946537396 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -2.157561085661 -3.906505855888 0.003782214190 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 -2.157561085661 -3.906505855888 0.003782214190 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 3.034461950452 0.206319015579 0.002101113349 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 3.034461950452 0.206319015579 0.002101113349 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 3.034461950452 0.206319015579 0.002101113349 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 3.034461950452 0.206319015579 0.002101113349 0.8000000000D+00 0.1000000000D+01 Atom O10 Shell 31 S 6 bf 97 - 97 2.596172845929 2.447405719490 -0.002211347778 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 O10 Shell 32 SP 3 bf 98 - 101 2.596172845929 2.447405719490 -0.002211347778 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 O10 Shell 33 SP 1 bf 102 - 105 2.596172845929 2.447405719490 -0.002211347778 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 34 D 1 bf 106 - 111 2.596172845929 2.447405719490 -0.002211347778 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 35 S 6 bf 112 - 112 5.436417170007 -0.727675386058 0.005732492422 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 O11 Shell 36 SP 3 bf 113 - 116 5.436417170007 -0.727675386058 0.005732492422 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 O11 Shell 37 SP 1 bf 117 - 120 5.436417170007 -0.727675386058 0.005732492422 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 38 D 1 bf 121 - 126 5.436417170007 -0.727675386058 0.005732492422 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 6.547554337881 0.743067907507 0.004310381061 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 6.547554337881 0.743067907507 0.004310381061 0.1612777588D+00 0.1000000000D+01 There are 128 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.9947019121 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 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) (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) (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) = -455.716066269 A.U. after 15 cycles Convg = 0.5874D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 128 NOA= 30 NOB= 30 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 34 vectors were produced by pass 5. 6 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 221 with in-core refinement. Isotropic polarizability for W= 0.000000 53.45 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) (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) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20470 -19.20165 -19.14906 -19.14680 -10.33536 Alpha occ. eigenvalues -- -10.33376 -10.23652 -10.23562 -1.11494 -1.11244 Alpha occ. eigenvalues -- -1.02407 -1.02060 -0.82194 -0.71385 -0.64285 Alpha occ. eigenvalues -- -0.58230 -0.52486 -0.49882 -0.48756 -0.46049 Alpha occ. eigenvalues -- -0.45829 -0.44846 -0.43776 -0.40318 -0.39521 Alpha occ. eigenvalues -- -0.32968 -0.32687 -0.30198 -0.28806 -0.28091 Alpha virt. eigenvalues -- -0.09061 0.02592 0.07031 0.07239 0.09644 Alpha virt. eigenvalues -- 0.10533 0.17450 0.19735 0.25379 0.28010 Alpha virt. eigenvalues -- 0.28598 0.30653 0.37504 0.46770 0.48900 Alpha virt. eigenvalues -- 0.50587 0.55005 0.56101 0.60222 0.60466 Alpha virt. eigenvalues -- 0.63398 0.64151 0.66862 0.67608 0.69759 Alpha virt. eigenvalues -- 0.74086 0.76280 0.80447 0.82670 0.85776 Alpha virt. eigenvalues -- 0.86635 0.88869 0.88991 0.92613 0.92833 Alpha virt. eigenvalues -- 0.95195 0.97932 1.00531 1.02488 1.05754 Alpha virt. eigenvalues -- 1.06628 1.10523 1.17180 1.25871 1.25949 Alpha virt. eigenvalues -- 1.34621 1.35478 1.39196 1.41027 1.41743 Alpha virt. eigenvalues -- 1.48351 1.49050 1.54166 1.60928 1.68818 Alpha virt. eigenvalues -- 1.72239 1.74782 1.76487 1.77880 1.78855 Alpha virt. eigenvalues -- 1.80687 1.82249 1.84565 1.87800 1.90677 Alpha virt. eigenvalues -- 1.94939 1.95566 1.99505 2.01849 2.03648 Alpha virt. eigenvalues -- 2.07428 2.22467 2.22858 2.29297 2.38020 Alpha virt. eigenvalues -- 2.40800 2.47979 2.50833 2.55780 2.61568 Alpha virt. eigenvalues -- 2.62770 2.69382 2.71099 2.75090 2.84070 Alpha virt. eigenvalues -- 2.92809 2.96994 3.02254 3.14125 3.24148 Alpha virt. eigenvalues -- 3.77629 3.85305 3.98042 4.14832 4.23506 Alpha virt. eigenvalues -- 4.28933 4.50283 4.60015 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20470 -19.20165 -19.14906 -19.14680 -10.33536 1 1 C 1S 0.00003 -0.00002 0.00001 0.00002 -0.00001 2 2S 0.00011 -0.00003 0.00007 0.00018 -0.00009 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0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00006 112 11 O 1S -0.00019 0.00001 0.00000 -0.00015 0.00000 113 2S 0.00373 -0.00037 -0.00018 0.00250 0.00000 114 2PX 0.00393 -0.00132 -0.00052 0.00493 0.00000 115 2PY 0.00334 0.00023 -0.00005 0.00015 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00326 117 3S 0.00707 -0.00175 -0.00088 0.00378 0.00000 118 3PX 0.00468 -0.00396 -0.00223 0.00190 0.00000 119 3PY 0.00397 -0.00095 -0.00032 0.00015 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00503 121 4XX -0.00007 0.00004 -0.00007 -0.00010 0.00000 122 4YY 0.00026 -0.00005 0.00000 0.00003 0.00000 123 4ZZ -0.00009 0.00002 0.00002 -0.00005 0.00000 124 4XY 0.00005 0.00001 -0.00007 -0.00011 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00011 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00019 127 12 H 1S 0.00036 -0.00003 0.00001 0.00013 0.00000 128 2S -0.00045 0.00026 0.00030 0.00031 0.00000 96 97 98 99 100 96 4YZ 0.00266 97 10 O 1S 0.00000 2.07871 98 2S 0.00000 -0.04265 0.50265 99 2PX 0.00000 0.00000 0.00000 0.79732 100 2PY 0.00000 0.00000 0.00000 0.00000 0.60567 101 2PZ 0.00633 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 -0.04072 0.45589 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.26039 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.16270 105 3PZ 0.00611 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 -0.00039 -0.00609 0.00000 0.00000 107 4YY 0.00000 -0.00036 -0.00613 0.00000 0.00000 108 4ZZ 0.00000 -0.00046 -0.00398 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00005 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00075 0.00000 0.00000 0.00000 0.00000 112 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 114 2PX 0.00000 0.00000 0.00000 -0.00004 -0.00002 115 2PY 0.00000 0.00000 -0.00001 -0.00006 -0.00002 116 2PZ 0.00082 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00006 -0.00331 0.00057 118 3PX 0.00000 0.00000 0.00005 -0.00238 -0.00107 119 3PY 0.00000 0.00005 -0.00078 -0.00491 -0.00033 120 3PZ 0.00136 0.00000 0.00000 0.00000 0.00000 121 4XX 0.00000 0.00000 0.00000 0.00002 -0.00001 122 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00003 125 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 126 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 128 2S 0.00000 -0.00002 0.00031 0.00301 -0.00079 101 102 103 104 105 101 2PZ 0.58920 102 3S 0.00000 0.76516 103 3PX 0.00000 0.00000 0.34054 104 3PY 0.00000 0.00000 0.00000 0.17750 105 3PZ 0.19383 0.00000 0.00000 0.00000 0.25555 106 4XX 0.00000 -0.00905 0.00000 0.00000 0.00000 107 4YY 0.00000 -0.01594 0.00000 0.00000 0.00000 108 4ZZ 0.00000 -0.00463 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 O 1S 0.00000 -0.00001 0.00007 -0.00002 0.00000 113 2S 0.00000 0.00026 -0.00116 0.00021 0.00000 114 2PX 0.00000 -0.00026 -0.00197 -0.00050 0.00000 115 2PY 0.00000 -0.00183 -0.00358 -0.00139 0.00000 116 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00140 117 3S 0.00000 0.00346 -0.01822 0.00531 0.00000 118 3PX 0.00000 -0.00039 -0.00741 -0.00276 0.00000 119 3PY 0.00000 -0.00989 -0.01963 -0.00242 0.00000 120 3PZ -0.00152 0.00000 0.00000 0.00000 -0.01076 121 4XX 0.00000 0.00008 0.00033 -0.00012 0.00000 122 4YY 0.00000 -0.00027 0.00008 -0.00020 0.00000 123 4ZZ 0.00000 0.00005 0.00018 -0.00007 0.00000 124 4XY 0.00000 -0.00009 -0.00004 0.00023 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 126 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 127 12 H 1S 0.00000 -0.00071 -0.00025 -0.00062 0.00000 128 2S 0.00000 0.00042 0.01242 -0.00324 0.00000 106 107 108 109 110 106 4XX 0.00085 107 4YY -0.00011 0.00312 108 4ZZ 0.00013 -0.00008 0.00039 109 4XY 0.00000 0.00000 0.00000 0.00175 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00014 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 115 2PY 0.00001 0.00001 0.00000 -0.00002 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.00013 0.00008 0.00003 -0.00027 0.00000 118 3PX 0.00002 -0.00004 0.00006 -0.00002 0.00000 119 3PY 0.00013 0.00023 0.00006 -0.00029 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 121 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 122 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00001 0.00000 0.00000 -0.00001 0.00000 128 2S 0.00017 -0.00017 -0.00001 0.00004 0.00000 111 112 113 114 115 111 4YZ 0.00220 112 11 O 1S 0.00000 2.07530 113 2S 0.00000 -0.04190 0.51133 114 2PX 0.00000 0.00000 0.00000 0.56245 115 2PY 0.00000 0.00000 0.00000 0.00000 0.69247 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.04020 0.44719 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.15618 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.21807 120 3PZ -0.00015 0.00000 0.00000 0.00000 0.00000 121 4XX 0.00000 -0.00065 0.00367 0.00000 0.00000 122 4YY 0.00000 -0.00050 -0.00165 0.00000 0.00000 123 4ZZ 0.00000 -0.00041 -0.00483 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 -0.00103 0.01786 0.03158 0.05702 128 2S 0.00000 0.00109 -0.01417 0.01049 0.01193 116 117 118 119 120 116 2PZ 0.77317 117 3S 0.00000 0.75364 118 3PX 0.00000 0.00000 0.17740 119 3PY 0.00000 0.00000 0.00000 0.27776 120 3PZ 0.28360 0.00000 0.00000 0.00000 0.41562 121 4XX 0.00000 0.00291 0.00000 0.00000 0.00000 122 4YY 0.00000 -0.01016 0.00000 0.00000 0.00000 123 4ZZ 0.00000 -0.00639 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00908 0.03110 0.06979 0.00000 128 2S 0.00000 -0.06225 0.01817 0.02070 0.00000 121 122 123 124 125 121 4XX 0.00083 122 4YY -0.00004 0.00391 123 4ZZ 0.00002 -0.00013 0.00047 124 4XY 0.00000 0.00000 0.00000 0.00245 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00036 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S -0.00034 0.00921 -0.00063 0.00430 0.00000 128 2S 0.00007 0.00448 0.00015 0.00040 0.00000 126 127 128 126 4YZ 0.00167 127 12 H 1S 0.00000 0.18988 128 2S 0.00000 0.05316 0.05793 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71625 3 2PX 0.77612 4 2PY 0.73845 5 2PZ 0.54422 6 3S 0.56185 7 3PX 0.14707 8 3PY 0.25144 9 3PZ 0.40026 10 4XX 0.00466 11 4YY 0.00653 12 4ZZ -0.02433 13 4XY 0.01468 14 4XZ 0.00538 15 4YZ 0.00086 16 2 C 1S 1.99200 17 2S 0.73203 18 2PX 0.75558 19 2PY 0.67080 20 2PZ 0.51301 21 3S 0.28303 22 3PX 0.06513 23 3PY 0.05965 24 3PZ 0.28391 25 4XX 0.01724 26 4YY 0.01008 27 4ZZ -0.02963 28 4XY 0.04723 29 4XZ 0.01839 30 4YZ 0.01496 31 3 O 1S 1.99249 32 2S 0.90523 33 2PX 0.93099 34 2PY 1.09931 35 2PZ 0.84169 36 3S 1.03498 37 3PX 0.44293 38 3PY 0.66074 39 3PZ 0.56138 40 4XX -0.00093 41 4YY -0.01295 42 4ZZ -0.00994 43 4XY 0.00733 44 4XZ 0.00979 45 4YZ 0.00085 46 4 O 1S 1.99231 47 2S 0.91021 48 2PX 0.99788 49 2PY 0.85667 50 2PZ 1.07312 51 3S 0.97472 52 3PX 0.56421 53 3PY 0.43069 54 3PZ 0.71164 55 4XX 0.00896 56 4YY 0.01346 57 4ZZ -0.01135 58 4XY 0.01219 59 4XZ 0.00268 60 4YZ 0.00315 61 5 H 1S 0.46353 62 2S 0.12449 63 6 C 1S 1.99189 64 2S 0.71479 65 2PX 0.77657 66 2PY 0.73433 67 2PZ 0.55223 68 3S 0.55230 69 3PX 0.16893 70 3PY 0.24355 71 3PZ 0.41225 72 4XX 0.00503 73 4YY 0.00607 74 4ZZ -0.02421 75 4XY 0.01527 76 4XZ 0.00478 77 4YZ 0.00111 78 7 H 1S 0.52878 79 2S 0.29409 80 8 H 1S 0.52852 81 2S 0.29364 82 9 C 1S 1.99205 83 2S 0.73109 84 2PX 0.65888 85 2PY 0.76030 86 2PZ 0.51392 87 3S 0.28131 88 3PX 0.11766 89 3PY 0.02281 90 3PZ 0.28429 91 4XX 0.00491 92 4YY 0.01905 93 4ZZ -0.02966 94 4XY 0.04943 95 4XZ 0.01248 96 4YZ 0.02002 97 10 O 1S 1.99241 98 2S 0.90626 99 2PX 1.10464 100 2PY 0.92459 101 2PZ 0.84365 102 3S 1.04224 103 3PX 0.64634 104 3PY 0.43550 105 3PZ 0.55154 106 4XX -0.01370 107 4YY -0.00053 108 4ZZ -0.01004 109 4XY 0.00740 110 4XZ 0.00058 111 4YZ 0.01044 112 11 O 1S 1.99239 113 2S 0.90918 114 2PX 0.85116 115 2PY 0.99923 116 2PZ 1.07548 117 3S 0.96570 118 3PX 0.43650 119 3PY 0.58769 120 3PZ 0.72676 121 4XX 0.01495 122 4YY 0.00695 123 4ZZ -0.01156 124 4XY 0.01331 125 4XZ 0.00252 126 4YZ 0.00265 127 12 H 1S 0.46339 128 2S 0.12270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117403 0.363886 -0.069267 -0.088894 0.011073 0.502584 2 C 0.363886 4.302051 0.536476 0.299146 -0.006522 -0.017365 3 O -0.069267 0.536476 8.068627 -0.088637 0.009770 0.005766 4 O -0.088894 0.299146 -0.088637 8.197024 0.217336 0.003884 5 H 0.011073 -0.006522 0.009770 0.217336 0.356870 -0.000867 6 C 0.502584 -0.017365 0.005766 0.003884 -0.000867 5.191881 7 H -0.028683 0.003698 -0.000064 -0.000040 0.000010 0.338652 8 H 0.358411 -0.041332 0.001263 0.003240 -0.000266 -0.034042 9 C -0.031676 -0.007848 -0.000049 0.001303 0.000055 0.324257 10 O -0.002093 0.001206 0.000004 -0.003818 0.000565 -0.080763 11 O 0.002792 0.000031 0.000000 -0.000001 0.000001 -0.090152 12 H -0.000200 -0.000003 0.000000 0.000003 0.000000 0.011031 7 8 9 10 11 12 1 C -0.028683 0.358411 -0.031676 -0.002093 0.002792 -0.000200 2 C 0.003698 -0.041332 -0.007848 0.001206 0.000031 -0.000003 3 O -0.000064 0.001263 -0.000049 0.000004 0.000000 0.000000 4 O -0.000040 0.003240 0.001303 -0.003818 -0.000001 0.000003 5 H 0.000010 -0.000266 0.000055 0.000565 0.000001 0.000000 6 C 0.338652 -0.034042 0.324257 -0.080763 -0.090152 0.011031 7 H 0.542646 -0.009174 -0.029904 0.002946 0.003280 -0.000493 8 H -0.009174 0.539780 0.004355 -0.000011 -0.000067 0.000005 9 C -0.029904 0.004355 4.322873 0.595379 0.267720 -0.007926 10 O 0.002946 -0.000011 0.595379 8.005445 -0.088056 0.010521 11 O 0.003280 -0.000067 0.267720 -0.088056 8.258370 0.219014 12 H -0.000493 0.000005 -0.007926 0.010521 0.219014 0.354143 Mulliken atomic charges: 1 1 C -0.135335 2 C 0.566578 3 O -0.463889 4 O -0.540545 5 H 0.411976 6 C -0.154865 7 H 0.177127 8 H 0.177839 9 C 0.561462 10 O -0.441323 11 O -0.572931 12 H 0.413906 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042504 2 C 0.566578 3 O -0.463889 4 O -0.128570 5 H 0.000000 6 C 0.022262 7 H 0.000000 8 H 0.000000 9 C 0.561462 10 O -0.441323 11 O -0.159025 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.055252 2 C 1.080902 3 O -0.712522 4 O -0.603285 5 H 0.282093 6 C -0.124980 7 H 0.032759 8 H 0.033641 9 C 1.173427 10 O -0.675103 11 O -0.733701 12 H 0.302018 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021610 2 C 1.080902 3 O -0.712522 4 O -0.321191 5 H 0.000000 6 C -0.092221 7 H 0.000000 8 H 0.000000 9 C 1.173427 10 O -0.675103 11 O -0.431682 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1083.5868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7721 Y= -0.4755 Z= 0.0036 Tot= 1.8348 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9508 YY= -41.8709 ZZ= -43.9956 XY= -3.7408 XZ= 0.0032 YZ= -0.0035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6784 YY= 1.4015 ZZ= -0.7231 XY= -3.7408 XZ= 0.0032 YZ= -0.0035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.4515 YYY= 3.9574 ZZZ= -0.0187 XYY= -12.7560 XXY= 31.6930 XXZ= 0.0030 XZZ= -0.2245 YZZ= 4.0478 YYZ= -0.0024 XYZ= 0.0400 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -932.6684 YYYY= -235.4565 ZZZZ= -36.5243 XXXY= 2.1903 XXXZ= -0.3559 YYYX= -27.1156 YYYZ= 0.1074 ZZZX= -0.3544 ZZZY= 0.1794 XXYY= -184.6692 XXZZ= -163.7343 YYZZ= -51.7544 XXYZ= 0.0449 YYXZ= -0.0644 ZZXY= 0.2162 N-N= 3.509947019121D+02 E-N=-1.770727666899D+03 KE= 4.517501036117D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20470 29.02638 2 (A)--O -19.20165 29.02488 3 (A)--O -19.14906 29.02531 4 (A)--O -19.14680 29.02689 5 (A)--O -10.33536 15.88751 6 (A)--O -10.33376 15.88713 7 (A)--O -10.23652 15.87378 8 (A)--O -10.23562 15.88655 9 (A)--O -1.11494 2.47983 10 (A)--O -1.11244 2.50021 11 (A)--O -1.02407 2.83304 12 (A)--O -1.02060 2.83975 13 (A)--O -0.82194 1.62753 14 (A)--O -0.71385 1.72374 15 (A)--O -0.64285 1.89070 16 (A)--O -0.58230 1.81898 17 (A)--O -0.52486 1.64696 18 (A)--O -0.49882 2.08083 19 (A)--O -0.48756 2.40038 20 (A)--O -0.46049 1.56608 21 (A)--O -0.45829 1.88591 22 (A)--O -0.44846 1.71483 23 (A)--O -0.43776 1.90045 24 (A)--O -0.40318 2.33417 25 (A)--O -0.39521 1.97945 26 (A)--O -0.32968 2.24064 27 (A)--O -0.32687 2.28071 28 (A)--O -0.30198 1.58068 29 (A)--O -0.28806 2.38307 30 (A)--O -0.28091 2.52868 31 (A)--V -0.09061 1.75264 32 (A)--V 0.02592 2.23344 33 (A)--V 0.07031 1.27130 34 (A)--V 0.07239 1.35533 35 (A)--V 0.09644 1.10593 36 (A)--V 0.10533 2.10231 37 (A)--V 0.17450 1.31873 38 (A)--V 0.19735 2.45020 39 (A)--V 0.25379 2.77605 40 (A)--V 0.28010 2.40510 41 (A)--V 0.28598 1.86609 42 (A)--V 0.30653 1.84006 43 (A)--V 0.37504 2.60137 44 (A)--V 0.46770 1.97310 45 (A)--V 0.48900 1.96630 46 (A)--V 0.50587 2.26252 47 (A)--V 0.55005 2.10000 48 (A)--V 0.56101 2.05750 49 (A)--V 0.60222 2.02114 50 (A)--V 0.60466 2.05117 51 (A)--V 0.63398 2.23887 52 (A)--V 0.64151 2.84974 53 (A)--V 0.66862 3.06055 54 (A)--V 0.67608 2.21103 55 (A)--V 0.69759 2.23111 56 (A)--V 0.74086 2.72993 57 (A)--V 0.76280 3.09724 58 (A)--V 0.80447 2.73140 59 (A)--V 0.82670 2.58787 60 (A)--V 0.85776 2.80879 61 (A)--V 0.86635 2.73596 62 (A)--V 0.88869 2.95398 63 (A)--V 0.88991 3.48965 64 (A)--V 0.92613 3.47912 65 (A)--V 0.92833 2.64873 66 (A)--V 0.95195 2.86515 67 (A)--V 0.97932 2.27060 68 (A)--V 1.00531 3.43900 69 (A)--V 1.02488 2.85413 70 (A)--V 1.05754 3.39119 71 (A)--V 1.06628 3.06488 72 (A)--V 1.10523 2.72961 73 (A)--V 1.17180 2.56318 74 (A)--V 1.25871 3.00135 75 (A)--V 1.25949 2.41898 76 (A)--V 1.34621 3.07244 77 (A)--V 1.35478 2.52285 78 (A)--V 1.39196 2.60078 79 (A)--V 1.41027 2.61153 80 (A)--V 1.41743 3.01520 81 (A)--V 1.48351 2.71728 82 (A)--V 1.49050 2.83064 83 (A)--V 1.54166 2.78625 84 (A)--V 1.60928 3.15639 85 (A)--V 1.68818 2.79434 86 (A)--V 1.72239 2.85398 87 (A)--V 1.74782 2.95215 88 (A)--V 1.76487 3.32227 89 (A)--V 1.77880 2.84457 90 (A)--V 1.78855 3.13214 91 (A)--V 1.80687 2.85425 92 (A)--V 1.82249 3.07574 93 (A)--V 1.84565 3.38859 94 (A)--V 1.87800 3.47483 95 (A)--V 1.90677 3.39367 96 (A)--V 1.94939 3.22127 97 (A)--V 1.95566 3.33417 98 (A)--V 1.99505 3.34339 99 (A)--V 2.01849 3.26685 100 (A)--V 2.03648 3.50349 101 (A)--V 2.07428 3.49183 102 (A)--V 2.22467 3.50864 103 (A)--V 2.22858 4.03983 104 (A)--V 2.29297 3.75671 105 (A)--V 2.38020 3.64361 106 (A)--V 2.40800 3.85882 107 (A)--V 2.47979 3.99061 108 (A)--V 2.50833 3.78701 109 (A)--V 2.55780 4.19091 110 (A)--V 2.61568 4.58891 111 (A)--V 2.62770 3.88421 112 (A)--V 2.69382 3.99038 113 (A)--V 2.71099 4.84681 114 (A)--V 2.75090 4.63475 115 (A)--V 2.84070 4.73104 116 (A)--V 2.92809 5.03535 117 (A)--V 2.96994 5.11311 118 (A)--V 3.02254 4.77987 119 (A)--V 3.14125 4.98127 120 (A)--V 3.24148 5.38530 121 (A)--V 3.77629 10.40125 122 (A)--V 3.85305 10.40903 123 (A)--V 3.98042 10.10107 124 (A)--V 4.14832 10.54635 125 (A)--V 4.23506 11.04620 126 (A)--V 4.28933 10.40771 127 (A)--V 4.50283 11.72419 128 (A)--V 4.60015 10.24215 Total kinetic energy from orbitals= 4.517501036117D+02 Exact polarizability: 83.890 1.239 53.959 0.047 -0.046 22.492 Approx polarizability: 131.062 4.556 85.937 0.074 -0.078 33.109 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152047 -0.000200561 0.000038289 2 6 -0.000312979 0.000243501 -0.000141873 3 8 0.000191831 0.000066639 0.000057296 4 8 -0.000055132 -0.000155884 0.000057966 5 1 0.000052679 -0.000055743 -0.000012640 6 6 -0.000089890 0.000095604 0.000018012 7 1 0.000067868 0.000033267 -0.000009121 8 1 0.000019638 0.000061305 0.000001203 9 6 -0.000171663 -0.000342275 -0.000032449 10 8 0.000071402 0.000250116 0.000012534 11 8 0.000100854 0.000006324 0.000010499 12 1 -0.000026655 -0.000002293 0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342275 RMS 0.000126651 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000152( 1) -0.000201( 13) 0.000038( 25) 2 C -0.000313( 2) 0.000244( 14) -0.000142( 26) 3 O 0.000192( 3) 0.000067( 15) 0.000057( 27) 4 O -0.000055( 4) -0.000156( 16) 0.000058( 28) 5 H 0.000053( 5) -0.000056( 17) -0.000013( 29) 6 C -0.000090( 6) 0.000096( 18) 0.000018( 30) 7 H 0.000068( 7) 0.000033( 19) -0.000009( 31) 8 H 0.000020( 8) 0.000061( 20) 0.000001( 32) 9 C -0.000172( 9) -0.000342( 21) -0.000032( 33) 10 O 0.000071( 10) 0.000250( 22) 0.000013( 34) 11 O 0.000101( 11) 0.000006( 23) 0.000010( 35) 12 H -0.000027( 12) -0.000002( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000342275 RMS 0.000126651 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.9947019121 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 350.9947019121 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) = -455.714898592 A.U. after 11 cycles Convg = 0.3035D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 128 NOA= 30 NOB= 30 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 53.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21040 -19.19746 -19.15247 -19.14249 -10.33874 Alpha occ. eigenvalues -- -10.32978 -10.23639 -10.23556 -1.11837 -1.10965 Alpha occ. eigenvalues -- -1.02794 -1.01646 -0.82193 -0.71461 -0.64240 Alpha occ. eigenvalues -- -0.58230 -0.52570 -0.50176 -0.48398 -0.46201 Alpha occ. eigenvalues -- -0.45901 -0.44712 -0.43902 -0.40362 -0.39356 Alpha occ. eigenvalues -- -0.33421 -0.32337 -0.30114 -0.28789 -0.27969 Alpha virt. eigenvalues -- -0.09044 0.02614 0.06301 0.07554 0.09724 Alpha virt. eigenvalues -- 0.10566 0.17477 0.19722 0.25212 0.28175 Alpha virt. eigenvalues -- 0.28677 0.30642 0.37524 0.46524 0.48902 Alpha virt. eigenvalues -- 0.50748 0.54989 0.56120 0.59970 0.60476 Alpha virt. eigenvalues -- 0.63705 0.64443 0.66719 0.67634 0.69764 Alpha virt. eigenvalues -- 0.74153 0.75819 0.80758 0.82654 0.85614 Alpha virt. eigenvalues -- 0.86944 0.88734 0.88851 0.92452 0.92629 Alpha virt. eigenvalues -- 0.95082 0.97935 1.00731 1.02654 1.05788 Alpha virt. eigenvalues -- 1.06834 1.10737 1.17210 1.25507 1.25980 Alpha virt. eigenvalues -- 1.34535 1.35183 1.39544 1.40992 1.41719 Alpha virt. eigenvalues -- 1.48336 1.48748 1.54481 1.60922 1.68668 Alpha virt. eigenvalues -- 1.72174 1.74987 1.76521 1.77893 1.78845 Alpha virt. eigenvalues -- 1.80833 1.81995 1.84720 1.87582 1.90836 Alpha virt. eigenvalues -- 1.94964 1.95590 1.99617 2.01841 2.03849 Alpha virt. eigenvalues -- 2.07296 2.22539 2.22804 2.29339 2.37822 Alpha virt. eigenvalues -- 2.40670 2.47901 2.50840 2.55805 2.61385 Alpha virt. eigenvalues -- 2.63205 2.69159 2.71327 2.75033 2.84034 Alpha virt. eigenvalues -- 2.92807 2.97241 3.02215 3.14217 3.24098 Alpha virt. eigenvalues -- 3.77314 3.85486 3.97967 4.14893 4.23689 Alpha virt. eigenvalues -- 4.28967 4.50258 4.59994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.116318 0.362485 -0.068401 -0.089492 0.010955 0.501429 2 C 0.362485 4.302080 0.536600 0.298544 -0.006604 -0.017491 3 O -0.068401 0.536600 8.057426 -0.088537 0.009658 0.005798 4 O -0.089492 0.298544 -0.088537 8.200554 0.218802 0.003884 5 H 0.010955 -0.006604 0.009658 0.218802 0.351611 -0.000844 6 C 0.501429 -0.017491 0.005798 0.003884 -0.000844 5.195120 7 H -0.028199 0.003671 -0.000066 -0.000042 0.000010 0.338127 8 H 0.358308 -0.039981 0.001308 0.003215 -0.000259 -0.034388 9 C -0.031662 -0.007869 -0.000047 0.001451 0.000042 0.326018 10 O -0.002153 0.001153 0.000004 -0.003912 0.000541 -0.080856 11 O 0.002711 0.000032 0.000000 -0.000001 0.000001 -0.090028 12 H -0.000196 -0.000003 0.000000 0.000003 0.000000 0.011273 7 8 9 10 11 12 1 C -0.028199 0.358308 -0.031662 -0.002153 0.002711 -0.000196 2 C 0.003671 -0.039981 -0.007869 0.001153 0.000032 -0.000003 3 O -0.000066 0.001308 -0.000047 0.000004 0.000000 0.000000 4 O -0.000042 0.003215 0.001451 -0.003912 -0.000001 0.000003 5 H 0.000010 -0.000259 0.000042 0.000541 0.000001 0.000000 6 C 0.338127 -0.034388 0.326018 -0.080856 -0.090028 0.011273 7 H 0.549324 -0.009196 -0.031324 0.002983 0.003338 -0.000523 8 H -0.009196 0.534294 0.004393 -0.000011 -0.000067 0.000005 9 C -0.031324 0.004393 4.326645 0.595759 0.263964 -0.007969 10 O 0.002983 -0.000011 0.595759 8.004760 -0.088110 0.011084 11 O 0.003338 -0.000067 0.263964 -0.088110 8.267965 0.216967 12 H -0.000523 0.000005 -0.007969 0.011084 0.216967 0.361340 Mulliken atomic charges: 1 1 C -0.132102 2 C 0.567384 3 O -0.453742 4 O -0.544468 5 H 0.416088 6 C -0.158040 7 H 0.171897 8 H 0.182379 9 C 0.560600 10 O -0.441241 11 O -0.576773 12 H 0.408020 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.050276 2 C 0.567384 3 O -0.453742 4 O -0.128381 5 H 0.000000 6 C 0.013857 7 H 0.000000 8 H 0.000000 9 C 0.560600 10 O -0.441241 11 O -0.168753 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.032949 2 C 1.065211 3 O -0.693010 4 O -0.607389 5 H 0.287646 6 C -0.146705 7 H 0.028448 8 H 0.037404 9 C 1.181914 10 O -0.677094 11 O -0.737298 12 H 0.293822 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004455 2 C 1.065211 3 O -0.693010 4 O -0.319743 5 H 0.000000 6 C -0.118257 7 H 0.000000 8 H 0.000000 9 C 1.181914 10 O -0.677094 11 O -0.443476 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1083.5715 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3689 Y= -0.4820 Z= 0.0034 Tot= 1.4513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9431 YY= -41.8551 ZZ= -43.9985 XY= -3.6306 XZ= 0.0030 YZ= -0.0034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6775 YY= 1.4105 ZZ= -0.7330 XY= -3.6306 XZ= 0.0030 YZ= -0.0034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.5077 YYY= 4.0055 ZZZ= -0.0190 XYY= -13.3036 XXY= 31.6017 XXZ= 0.0005 XZZ= -0.4150 YZZ= 4.0440 YYZ= -0.0028 XYZ= 0.0405 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -933.5055 YYYY= -235.3119 ZZZZ= -36.5313 XXXY= 2.4478 XXXZ= -0.3572 YYYX= -26.8112 YYYZ= 0.1074 ZZZX= -0.3547 ZZZY= 0.1796 XXYY= -184.5547 XXZZ= -163.7257 YYZZ= -51.7525 XXYZ= 0.0449 YYXZ= -0.0645 ZZXY= 0.2974 N-N= 3.509947019121D+02 E-N=-1.770725326625D+03 KE= 4.517508170303D+02 Exact polarizability: 84.023 1.467 53.926 0.047 -0.046 22.495 Approx polarizability: 131.369 5.128 85.874 0.074 -0.077 33.116 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309480 -0.000375852 0.000038368 2 6 -0.003084309 0.000768505 -0.000143837 3 8 0.002285567 -0.000191173 0.000058895 4 8 0.000609834 -0.000082776 0.000057795 5 1 -0.000246274 0.000022622 -0.000012506 6 6 0.000493011 0.000363952 0.000017647 7 1 0.000046483 -0.000001161 -0.000008713 8 1 -0.000002861 0.000056019 0.000001281 9 6 -0.003865731 -0.000523490 -0.000035111 10 8 0.001442114 0.000203370 0.000013405 11 8 0.002752950 -0.000341034 0.000012778 12 1 -0.000740264 0.000101018 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003865731 RMS 0.001080702 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.9947019121 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 350.9947019121 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) = -455.717533536 A.U. after 11 cycles Convg = 0.3390D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 128 NOA= 30 NOB= 30 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 53.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20585 -19.19903 -19.15116 -19.14565 -10.33774 Alpha occ. eigenvalues -- -10.33198 -10.23669 -10.23569 -1.11856 -1.10824 Alpha occ. eigenvalues -- -1.02580 -1.01913 -0.82202 -0.71327 -0.64338 Alpha occ. eigenvalues -- -0.58231 -0.52393 -0.49630 -0.49130 -0.46155 Alpha occ. eigenvalues -- -0.45716 -0.44730 -0.43681 -0.40440 -0.39469 Alpha occ. eigenvalues -- -0.33108 -0.32478 -0.30249 -0.29159 -0.27875 Alpha virt. eigenvalues -- -0.09087 0.02560 0.06495 0.08133 0.09595 Alpha virt. eigenvalues -- 0.10520 0.17420 0.19742 0.25503 0.27849 Alpha virt. eigenvalues -- 0.28500 0.30721 0.37498 0.46997 0.48875 Alpha virt. eigenvalues -- 0.50439 0.55017 0.56077 0.60458 0.60469 Alpha virt. eigenvalues -- 0.63070 0.63849 0.67030 0.67592 0.69741 Alpha virt. eigenvalues -- 0.73985 0.76747 0.80159 0.82668 0.85898 Alpha virt. eigenvalues -- 0.86367 0.88896 0.89115 0.92716 0.93140 Alpha virt. eigenvalues -- 0.95356 0.97960 1.00274 1.02323 1.05786 Alpha virt. eigenvalues -- 1.06430 1.10321 1.17158 1.25907 1.26233 Alpha virt. eigenvalues -- 1.34702 1.35752 1.38858 1.41067 1.41761 Alpha virt. eigenvalues -- 1.48374 1.49359 1.53858 1.60930 1.68867 Alpha virt. eigenvalues -- 1.72384 1.74524 1.76434 1.77788 1.78888 Alpha virt. eigenvalues -- 1.80633 1.82527 1.84414 1.88010 1.90514 Alpha virt. eigenvalues -- 1.94902 1.95554 1.99398 2.01870 2.03446 Alpha virt. eigenvalues -- 2.07572 2.22387 2.22906 2.29248 2.38215 Alpha virt. eigenvalues -- 2.40911 2.48086 2.50833 2.55749 2.61743 Alpha virt. eigenvalues -- 2.62332 2.69611 2.70867 2.75140 2.84125 Alpha virt. eigenvalues -- 2.92751 2.96806 3.02280 3.14049 3.24201 Alpha virt. eigenvalues -- 3.77888 3.85176 3.98111 4.14766 4.23316 Alpha virt. eigenvalues -- 4.28904 4.50309 4.60043 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.118805 0.365269 -0.070121 -0.088297 0.011190 0.503389 2 C 0.365269 4.302279 0.536185 0.299742 -0.006438 -0.017240 3 O -0.070121 0.536185 8.079938 -0.088729 0.009877 0.005734 4 O -0.088297 0.299742 -0.088729 8.193536 0.215806 0.003884 5 H 0.011190 -0.006438 0.009877 0.215806 0.362241 -0.000890 6 C 0.503389 -0.017240 0.005734 0.003884 -0.000890 5.188979 7 H -0.029141 0.003723 -0.000063 -0.000038 0.000010 0.339117 8 H 0.358481 -0.042712 0.001215 0.003265 -0.000274 -0.033682 9 C -0.031700 -0.007824 -0.000050 0.001160 0.000067 0.322431 10 O -0.002031 0.001260 0.000004 -0.003724 0.000592 -0.080667 11 O 0.002873 0.000031 0.000000 -0.000001 0.000001 -0.090241 12 H -0.000204 -0.000003 0.000000 0.000002 0.000000 0.010793 7 8 9 10 11 12 1 C -0.029141 0.358481 -0.031700 -0.002031 0.002873 -0.000204 2 C 0.003723 -0.042712 -0.007824 0.001260 0.000031 -0.000003 3 O -0.000063 0.001215 -0.000050 0.000004 0.000000 0.000000 4 O -0.000038 0.003265 0.001160 -0.003724 -0.000001 0.000002 5 H 0.000010 -0.000274 0.000067 0.000592 0.000001 0.000000 6 C 0.339117 -0.033682 0.322431 -0.080667 -0.090241 0.010793 7 H 0.536073 -0.009156 -0.028524 0.002909 0.003225 -0.000464 8 H -0.009156 0.545339 0.004317 -0.000012 -0.000067 0.000005 9 C -0.028524 0.004317 4.319491 0.594903 0.271352 -0.007867 10 O 0.002909 -0.000012 0.594903 8.006196 -0.088010 0.009982 11 O 0.003225 -0.000067 0.271352 -0.088010 8.248907 0.220905 12 H -0.000464 0.000005 -0.007867 0.009982 0.220905 0.347163 Mulliken atomic charges: 1 1 C -0.138514 2 C 0.565728 3 O -0.473991 4 O -0.536607 5 H 0.407819 6 C -0.151606 7 H 0.182330 8 H 0.173280 9 C 0.562244 10 O -0.441400 11 O -0.568973 12 H 0.419688 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034766 2 C 0.565728 3 O -0.473991 4 O -0.128788 5 H 0.000000 6 C 0.030725 7 H 0.000000 8 H 0.000000 9 C 0.562244 10 O -0.441400 11 O -0.149285 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.077413 2 C 1.096099 3 O -0.731775 4 O -0.599046 5 H 0.276468 6 C -0.103060 7 H 0.037114 8 H 0.029928 9 C 1.164422 10 O -0.673049 11 O -0.729757 12 H 0.310069 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.047485 2 C 1.096099 3 O -0.731775 4 O -0.322577 5 H 0.000000 6 C -0.065947 7 H 0.000000 8 H 0.000000 9 C 1.164422 10 O -0.673049 11 O -0.419689 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1083.6048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1748 Y= -0.4701 Z= 0.0038 Tot= 2.2251 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9609 YY= -41.8874 ZZ= -43.9931 XY= -3.8513 XZ= 0.0034 YZ= -0.0035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6805 YY= 1.3931 ZZ= -0.7127 XY= -3.8513 XZ= 0.0034 YZ= -0.0035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.3831 YYY= 3.9069 ZZZ= -0.0183 XYY= -12.2080 XXY= 31.7789 XXZ= 0.0054 XZZ= -0.0344 YZZ= 4.0510 YYZ= -0.0020 XYZ= 0.0396 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -931.8844 YYYY= -235.6088 ZZZZ= -36.5184 XXXY= 1.9232 XXXZ= -0.3545 YYYX= -27.4172 YYYZ= 0.1074 ZZZX= -0.3540 ZZZY= 0.1793 XXYY= -184.7946 XXZZ= -163.7460 YYZZ= -51.7569 XXYZ= 0.0449 YYXZ= -0.0642 ZZXY= 0.1347 N-N= 3.509947019121D+02 E-N=-1.770729735198D+03 KE= 4.517494297047D+02 Exact polarizability: 83.798 1.009 54.000 0.047 -0.046 22.488 Approx polarizability: 130.834 3.976 86.024 0.075 -0.079 33.102 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101604 0.000005209 0.000038137 2 6 0.002531432 -0.000305450 -0.000139806 3 8 -0.001984934 0.000312243 0.000055654 4 8 -0.000701609 -0.000225960 0.000058131 5 1 0.000336502 -0.000125040 -0.000012784 6 6 -0.000582755 -0.000152721 0.000018377 7 1 0.000100888 0.000061041 -0.000009507 8 1 0.000031460 0.000060791 0.000001128 9 6 0.003499929 -0.000192125 -0.000029756 10 8 -0.001307967 0.000325593 0.000011608 11 8 -0.002535282 0.000318621 0.000008277 12 1 0.000713940 -0.000082201 0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499929 RMS 0.000954244 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.9947019121 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 350.9947019121 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) = -455.716516120 A.U. after 11 cycles Convg = 0.2018D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 128 NOA= 30 NOB= 30 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 53.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20457 -19.20328 -19.14968 -19.14660 -10.33552 Alpha occ. eigenvalues -- -10.33350 -10.23417 -10.23323 -1.11575 -1.11283 Alpha occ. eigenvalues -- -1.02452 -1.02094 -0.81991 -0.71288 -0.64276 Alpha occ. eigenvalues -- -0.58188 -0.52411 -0.49855 -0.48774 -0.46059 Alpha occ. eigenvalues -- -0.45706 -0.44877 -0.43666 -0.40348 -0.39440 Alpha occ. eigenvalues -- -0.32965 -0.32763 -0.30049 -0.28798 -0.28139 Alpha virt. eigenvalues -- -0.08943 0.02604 0.06725 0.07103 0.10033 Alpha virt. eigenvalues -- 0.10645 0.17980 0.19855 0.25412 0.28055 Alpha virt. eigenvalues -- 0.28669 0.30711 0.37606 0.46888 0.49024 Alpha virt. eigenvalues -- 0.50616 0.55252 0.56144 0.60331 0.60623 Alpha virt. eigenvalues -- 0.63368 0.64230 0.66855 0.67838 0.69827 Alpha virt. eigenvalues -- 0.73889 0.76289 0.80281 0.82906 0.86001 Alpha virt. eigenvalues -- 0.86706 0.88923 0.89076 0.92562 0.92940 Alpha virt. eigenvalues -- 0.95017 0.98067 1.00512 1.02531 1.05626 Alpha virt. eigenvalues -- 1.06493 1.10640 1.17436 1.26001 1.26029 Alpha virt. eigenvalues -- 1.34525 1.35524 1.39202 1.41053 1.41766 Alpha virt. eigenvalues -- 1.48505 1.49068 1.54112 1.60995 1.68799 Alpha virt. eigenvalues -- 1.72189 1.74756 1.76439 1.77839 1.78848 Alpha virt. eigenvalues -- 1.80664 1.82212 1.84598 1.87835 1.90747 Alpha virt. eigenvalues -- 1.94971 1.95689 1.99575 2.01994 2.03716 Alpha virt. eigenvalues -- 2.07468 2.22521 2.22960 2.29309 2.38018 Alpha virt. eigenvalues -- 2.40761 2.47987 2.50877 2.55925 2.61616 Alpha virt. eigenvalues -- 2.62785 2.69391 2.71040 2.75128 2.84068 Alpha virt. eigenvalues -- 2.92749 2.96978 3.02232 3.14183 3.24248 Alpha virt. eigenvalues -- 3.77606 3.85257 3.98155 4.14873 4.23550 Alpha virt. eigenvalues -- 4.29004 4.50231 4.60137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.113187 0.364264 -0.069142 -0.088550 0.011208 0.504196 2 C 0.364264 4.307368 0.537174 0.295597 -0.006651 -0.017916 3 O -0.069142 0.537174 8.064957 -0.088686 0.010195 0.005740 4 O -0.088550 0.295597 -0.088686 8.204649 0.215713 0.003950 5 H 0.011208 -0.006651 0.010195 0.215713 0.362943 -0.000900 6 C 0.504196 -0.017916 0.005740 0.003950 -0.000900 5.188177 7 H -0.027479 0.003663 -0.000062 -0.000038 0.000010 0.340171 8 H 0.359912 -0.041395 0.001000 0.003172 -0.000265 -0.032843 9 C -0.031910 -0.007985 -0.000050 0.001309 0.000055 0.325530 10 O -0.002015 0.001191 0.000004 -0.003777 0.000578 -0.081182 11 O 0.002750 0.000030 0.000000 -0.000001 0.000001 -0.089632 12 H -0.000202 -0.000003 0.000000 0.000003 0.000000 0.011139 7 8 9 10 11 12 1 C -0.027479 0.359912 -0.031910 -0.002015 0.002750 -0.000202 2 C 0.003663 -0.041395 -0.007985 0.001191 0.000030 -0.000003 3 O -0.000062 0.001000 -0.000050 0.000004 0.000000 0.000000 4 O -0.000038 0.003172 0.001309 -0.003777 -0.000001 0.000003 5 H 0.000010 -0.000265 0.000055 0.000578 0.000001 0.000000 6 C 0.340171 -0.032843 0.325530 -0.081182 -0.089632 0.011139 7 H 0.531817 -0.008868 -0.030011 0.002908 0.003080 -0.000480 8 H -0.008868 0.528674 0.004307 -0.000010 -0.000065 0.000005 9 C -0.030011 0.004307 4.322663 0.594192 0.269730 -0.007943 10 O 0.002908 -0.000010 0.594192 8.015038 -0.088082 0.010535 11 O 0.003080 -0.000065 0.269730 -0.088082 8.252114 0.218116 12 H -0.000480 0.000005 -0.007943 0.010535 0.218116 0.357839 Mulliken atomic charges: 1 1 C -0.136220 2 C 0.564662 3 O -0.461130 4 O -0.543340 5 H 0.407113 6 C -0.156432 7 H 0.185290 8 H 0.186376 9 C 0.560113 10 O -0.449379 11 O -0.568042 12 H 0.410991 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.050156 2 C 0.564662 3 O -0.461130 4 O -0.136228 5 H 0.000000 6 C 0.028858 7 H 0.000000 8 H 0.000000 9 C 0.560113 10 O -0.449379 11 O -0.157051 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.056225 2 C 1.082430 3 O -0.710462 4 O -0.603719 5 H 0.275125 6 C -0.130159 7 H 0.039413 8 H 0.040193 9 C 1.180556 10 O -0.686241 11 O -0.729344 12 H 0.298433 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016032 2 C 1.082430 3 O -0.710462 4 O -0.328594 5 H 0.000000 6 C -0.090746 7 H 0.000000 8 H 0.000000 9 C 1.180556 10 O -0.686241 11 O -0.430911 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1083.5290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7663 Y= -0.7345 Z= 0.0038 Tot= 1.9129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9425 YY= -41.8073 ZZ= -43.9896 XY= -3.7251 XZ= 0.0032 YZ= -0.0035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6960 YY= 1.4392 ZZ= -0.7431 XY= -3.7251 XZ= 0.0032 YZ= -0.0035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.3198 YYY= 2.8195 ZZZ= -0.0184 XYY= -12.7134 XXY= 30.8093 XXZ= 0.0036 XZZ= -0.2258 YZZ= 3.9444 YYZ= -0.0012 XYZ= 0.0394 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -932.5924 YYYY= -234.6182 ZZZZ= -36.5094 XXXY= 2.2690 XXXZ= -0.3557 YYYX= -26.9054 YYYZ= 0.1066 ZZZX= -0.3543 ZZZY= 0.1794 XXYY= -184.7538 XXZZ= -163.7234 YYZZ= -51.7231 XXYZ= 0.0452 YYXZ= -0.0647 ZZXY= 0.2224 N-N= 3.509947019121D+02 E-N=-1.770746801811D+03 KE= 4.517526790597D+02 Exact polarizability: 84.123 1.202 53.887 0.047 -0.046 22.489 Approx polarizability: 131.534 4.512 85.676 0.075 -0.077 33.104 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162585 -0.000206507 0.000038339 2 6 -0.000741909 -0.002422974 -0.000139088 3 8 0.000625520 0.001262533 0.000057095 4 8 0.000149799 0.001947023 0.000055514 5 1 -0.000043762 -0.000700526 -0.000012692 6 6 0.000316891 0.000093503 0.000018593 7 1 -0.000009828 0.000073573 -0.000009531 8 1 0.000087365 0.000080416 0.000000933 9 6 0.000043278 -0.002639951 -0.000029531 10 8 0.000235014 0.002070981 0.000010662 11 8 -0.000486488 0.000767482 0.000009952 12 1 -0.000013294 -0.000325553 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.002639951 RMS 0.000836435 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.9947019121 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 350.9947019121 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) = -455.715809109 A.U. after 11 cycles Convg = 0.2060D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 128 NOA= 30 NOB= 30 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 9.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 53.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20484 -19.20006 -19.14846 -19.14703 -10.33521 Alpha occ. eigenvalues -- -10.33403 -10.23888 -10.23802 -1.11429 -1.11194 Alpha occ. eigenvalues -- -1.02363 -1.02026 -0.82400 -0.71485 -0.64298 Alpha occ. eigenvalues -- -0.58272 -0.52562 -0.49931 -0.48736 -0.46043 Alpha occ. eigenvalues -- -0.45945 -0.44817 -0.43893 -0.40294 -0.39584 Alpha occ. eigenvalues -- -0.32979 -0.32612 -0.30338 -0.28818 -0.28040 Alpha virt. eigenvalues -- -0.09183 0.02581 0.07231 0.07361 0.09362 Alpha virt. eigenvalues -- 0.10423 0.16918 0.19613 0.25347 0.27963 Alpha virt. eigenvalues -- 0.28526 0.30598 0.37402 0.46651 0.48770 Alpha virt. eigenvalues -- 0.50547 0.54768 0.56055 0.60110 0.60311 Alpha virt. eigenvalues -- 0.63417 0.64079 0.66870 0.67379 0.69688 Alpha virt. eigenvalues -- 0.74269 0.76277 0.80595 0.82420 0.85546 Alpha virt. eigenvalues -- 0.86585 0.88671 0.89051 0.92667 0.92729 Alpha virt. eigenvalues -- 0.95376 0.97798 1.00548 1.02447 1.05884 Alpha virt. eigenvalues -- 1.06765 1.10404 1.16924 1.25741 1.25867 Alpha virt. eigenvalues -- 1.34715 1.35431 1.39185 1.41002 1.41717 Alpha virt. eigenvalues -- 1.48198 1.49033 1.54220 1.60859 1.68829 Alpha virt. eigenvalues -- 1.72293 1.74806 1.76531 1.77918 1.78861 Alpha virt. eigenvalues -- 1.80713 1.82284 1.84532 1.87764 1.90604 Alpha virt. eigenvalues -- 1.94906 1.95443 1.99436 2.01702 2.03580 Alpha virt. eigenvalues -- 2.07387 2.22411 2.22756 2.29281 2.38021 Alpha virt. eigenvalues -- 2.40838 2.47970 2.50787 2.55634 2.61519 Alpha virt. eigenvalues -- 2.62754 2.69374 2.71157 2.75051 2.84073 Alpha virt. eigenvalues -- 2.92862 2.97014 3.02276 3.14067 3.24047 Alpha virt. eigenvalues -- 3.77651 3.85352 3.97927 4.14789 4.23463 Alpha virt. eigenvalues -- 4.28861 4.50335 4.59892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121837 0.363400 -0.069397 -0.089215 0.010937 0.500982 2 C 0.363400 4.296982 0.535731 0.302626 -0.006386 -0.016835 3 O -0.069397 0.535731 8.072319 -0.088593 0.009361 0.005791 4 O -0.089215 0.302626 -0.088593 8.189483 0.218856 0.003813 5 H 0.010937 -0.006386 0.009361 0.218856 0.350946 -0.000835 6 C 0.500982 -0.016835 0.005791 0.003813 -0.000835 5.195816 7 H -0.029921 0.003733 -0.000067 -0.000042 0.000010 0.336956 8 H 0.356733 -0.041252 0.001531 0.003310 -0.000268 -0.035269 9 C -0.031464 -0.007713 -0.000047 0.001298 0.000054 0.322893 10 O -0.002175 0.001221 0.000004 -0.003859 0.000553 -0.080336 11 O 0.002833 0.000032 0.000000 -0.000001 0.000001 -0.090684 12 H -0.000199 -0.000003 0.000000 0.000003 0.000000 0.010923 7 8 9 10 11 12 1 C -0.029921 0.356733 -0.031464 -0.002175 0.002833 -0.000199 2 C 0.003733 -0.041252 -0.007713 0.001221 0.000032 -0.000003 3 O -0.000067 0.001531 -0.000047 0.000004 0.000000 0.000000 4 O -0.000042 0.003310 0.001298 -0.003859 -0.000001 0.000003 5 H 0.000010 -0.000268 0.000054 0.000553 0.000001 0.000000 6 C 0.336956 -0.035269 0.322893 -0.080336 -0.090684 0.010923 7 H 0.553755 -0.009494 -0.029774 0.002985 0.003485 -0.000506 8 H -0.009494 0.551166 0.004403 -0.000012 -0.000069 0.000005 9 C -0.029774 0.004403 4.323302 0.596458 0.265715 -0.007911 10 O 0.002985 -0.000012 0.596458 7.995925 -0.088026 0.010503 11 O 0.003485 -0.000069 0.265715 -0.088026 8.264626 0.219889 12 H -0.000506 0.000005 -0.007911 0.010503 0.219889 0.350488 Mulliken atomic charges: 1 1 C -0.134352 2 C 0.568464 3 O -0.466634 4 O -0.537679 5 H 0.416770 6 C -0.153215 7 H 0.168880 8 H 0.169215 9 C 0.562786 10 O -0.433241 11 O -0.577802 12 H 0.416808 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034863 2 C 0.568464 3 O -0.466634 4 O -0.120909 5 H 0.000000 6 C 0.015664 7 H 0.000000 8 H 0.000000 9 C 0.562786 10 O -0.433241 11 O -0.160994 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.054194 2 C 1.079161 3 O -0.714529 4 O -0.602710 5 H 0.288987 6 C -0.119680 7 H 0.026081 8 H 0.027084 9 C 1.166106 10 O -0.663866 11 O -0.738011 12 H 0.305572 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.027110 2 C 1.079161 3 O -0.714529 4 O -0.313723 5 H 0.000000 6 C -0.093600 7 H 0.000000 8 H 0.000000 9 C 1.166106 10 O -0.663866 11 O -0.432439 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1083.6477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7782 Y= -0.2162 Z= 0.0034 Tot= 1.7913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9605 YY= -41.9369 ZZ= -44.0018 XY= -3.7556 XZ= 0.0032 YZ= -0.0034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6608 YY= 1.3628 ZZ= -0.7020 XY= -3.7556 XZ= 0.0032 YZ= -0.0034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.5841 YYY= 5.0997 ZZZ= -0.0190 XYY= -12.7966 XXY= 32.5757 XXZ= 0.0023 XZZ= -0.2230 YZZ= 4.1513 YYZ= -0.0036 XYZ= 0.0407 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -932.7602 YYYY= -236.3227 ZZZZ= -36.5397 XXXY= 2.1174 XXXZ= -0.3560 YYYX= -27.3208 YYYZ= 0.1082 ZZZX= -0.3544 ZZZY= 0.1795 XXYY= -184.5962 XXZZ= -163.7470 YYZZ= -51.7873 XXYZ= 0.0447 YYXZ= -0.0641 ZZXY= 0.2105 N-N= 3.509947019121D+02 E-N=-1.770708048612D+03 KE= 4.517475287785D+02 Exact polarizability: 83.665 1.276 54.039 0.047 -0.046 22.493 Approx polarizability: 130.610 4.605 86.222 0.074 -0.078 33.114 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000472369 -0.000185245 0.000038217 2 6 0.000108330 0.002903189 -0.000144642 3 8 -0.000249772 -0.001134941 0.000057491 4 8 -0.000236535 -0.002253138 0.000060429 5 1 0.000132599 0.000608039 -0.000012606 6 6 -0.000493898 0.000110002 0.000017417 7 1 0.000152246 -0.000029905 -0.000008688 8 1 -0.000057400 0.000018646 0.000001482 9 6 -0.000380609 0.001927631 -0.000035329 10 8 -0.000100032 -0.001527351 0.000014365 11 8 0.000688880 -0.000766091 0.000011052 12 1 -0.000036178 0.000329163 0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.002903189 RMS 0.000803772 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.9947019121 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 350.9947019121 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) = -455.716103734 A.U. after 8 cycles Convg = 0.6382D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 128 NOA= 30 NOB= 30 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 53.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20470 -19.20165 -19.14906 -19.14680 -10.33537 Alpha occ. eigenvalues -- -10.33376 -10.23652 -10.23562 -1.11494 -1.11244 Alpha occ. eigenvalues -- -1.02407 -1.02060 -0.82194 -0.71385 -0.64285 Alpha occ. eigenvalues -- -0.58230 -0.52486 -0.49883 -0.48756 -0.46049 Alpha occ. eigenvalues -- -0.45830 -0.44846 -0.43777 -0.40319 -0.39521 Alpha occ. eigenvalues -- -0.32968 -0.32687 -0.30198 -0.28806 -0.28091 Alpha virt. eigenvalues -- -0.09062 0.02592 0.07032 0.07238 0.09643 Alpha virt. eigenvalues -- 0.10533 0.17449 0.19735 0.25379 0.28010 Alpha virt. eigenvalues -- 0.28597 0.30652 0.37504 0.46769 0.48895 Alpha virt. eigenvalues -- 0.50590 0.55003 0.56103 0.60220 0.60467 Alpha virt. eigenvalues -- 0.63398 0.64151 0.66862 0.67608 0.69759 Alpha virt. eigenvalues -- 0.74086 0.76279 0.80447 0.82669 0.85776 Alpha virt. eigenvalues -- 0.86635 0.88868 0.88991 0.92613 0.92833 Alpha virt. eigenvalues -- 0.95195 0.97932 1.00532 1.02488 1.05753 Alpha virt. eigenvalues -- 1.06629 1.10523 1.17180 1.25870 1.25949 Alpha virt. eigenvalues -- 1.34621 1.35478 1.39196 1.41027 1.41743 Alpha virt. eigenvalues -- 1.48351 1.49050 1.54166 1.60928 1.68818 Alpha virt. eigenvalues -- 1.72239 1.74782 1.76486 1.77880 1.78855 Alpha virt. eigenvalues -- 1.80688 1.82249 1.84565 1.87799 1.90677 Alpha virt. eigenvalues -- 1.94939 1.95566 1.99505 2.01849 2.03648 Alpha virt. eigenvalues -- 2.07427 2.22467 2.22858 2.29297 2.38020 Alpha virt. eigenvalues -- 2.40800 2.47979 2.50833 2.55780 2.61567 Alpha virt. eigenvalues -- 2.62770 2.69382 2.71100 2.75090 2.84070 Alpha virt. eigenvalues -- 2.92809 2.96994 3.02254 3.14125 3.24148 Alpha virt. eigenvalues -- 3.77629 3.85305 3.98042 4.14832 4.23506 Alpha virt. eigenvalues -- 4.28932 4.50283 4.60014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117474 0.363855 -0.069260 -0.088893 0.011072 0.502538 2 C 0.363855 4.302181 0.536416 0.299123 -0.006521 -0.017364 3 O -0.069260 0.536416 8.068663 -0.088634 0.009769 0.005767 4 O -0.088893 0.299123 -0.088634 8.197033 0.217339 0.003882 5 H 0.011072 -0.006521 0.009769 0.217339 0.356857 -0.000867 6 C 0.502538 -0.017364 0.005767 0.003882 -0.000867 5.191951 7 H -0.028689 0.003698 -0.000064 -0.000040 0.000010 0.338650 8 H 0.358409 -0.041329 0.001262 0.003240 -0.000266 -0.034049 9 C -0.031674 -0.007849 -0.000049 0.001303 0.000055 0.324235 10 O -0.002094 0.001206 0.000004 -0.003818 0.000565 -0.080760 11 O 0.002792 0.000031 0.000000 -0.000001 0.000001 -0.090150 12 H -0.000200 -0.000003 0.000000 0.000003 0.000000 0.011030 7 8 9 10 11 12 1 C -0.028689 0.358409 -0.031674 -0.002094 0.002792 -0.000200 2 C 0.003698 -0.041329 -0.007849 0.001206 0.000031 -0.000003 3 O -0.000064 0.001262 -0.000049 0.000004 0.000000 0.000000 4 O -0.000040 0.003240 0.001303 -0.003818 -0.000001 0.000003 5 H 0.000010 -0.000266 0.000055 0.000565 0.000001 0.000000 6 C 0.338650 -0.034049 0.324235 -0.080760 -0.090150 0.011030 7 H 0.542666 -0.009175 -0.029904 0.002946 0.003281 -0.000493 8 H -0.009175 0.539792 0.004355 -0.000011 -0.000067 0.000005 9 C -0.029904 0.004355 4.322986 0.595332 0.267687 -0.007926 10 O 0.002946 -0.000011 0.595332 8.005464 -0.088053 0.010522 11 O 0.003281 -0.000067 0.267687 -0.088053 8.258406 0.219013 12 H -0.000493 0.000005 -0.007926 0.010522 0.219013 0.354142 Mulliken atomic charges: 1 1 C -0.135329 2 C 0.566556 3 O -0.463874 4 O -0.540538 5 H 0.411987 6 C -0.154863 7 H 0.177114 8 H 0.177833 9 C 0.561447 10 O -0.441302 11 O -0.572939 12 H 0.413907 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042505 2 C 0.566556 3 O -0.463874 4 O -0.128551 5 H 0.000000 6 C 0.022251 7 H 0.000000 8 H 0.000000 9 C 0.561447 10 O -0.441302 11 O -0.159032 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.055241 2 C 1.080841 3 O -0.712486 4 O -0.603315 5 H 0.282127 6 C -0.124954 7 H 0.032771 8 H 0.033661 9 C 1.173354 10 O -0.675067 11 O -0.733702 12 H 0.302013 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021580 2 C 1.080841 3 O -0.712486 4 O -0.321188 5 H 0.000000 6 C -0.092183 7 H 0.000000 8 H 0.000000 9 C 1.173354 10 O -0.675067 11 O -0.431689 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1083.5869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7719 Y= -0.4753 Z= -0.1044 Tot= 1.8375 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9507 YY= -41.8708 ZZ= -43.9958 XY= -3.7407 XZ= 0.0077 YZ= 0.0141 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6783 YY= 1.4016 ZZ= -0.7234 XY= -3.7407 XZ= 0.0077 YZ= 0.0141 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.4491 YYY= 3.9585 ZZZ= -0.1376 XYY= -12.7564 XXY= 31.6936 XXZ= -0.3776 XZZ= -0.2251 YZZ= 4.0481 YYZ= -0.1266 XYZ= 0.0316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -932.6678 YYYY= -235.4570 ZZZZ= -36.5249 XXXY= 2.1907 XXXZ= -0.3004 YYYX= -27.1156 YYYZ= 0.1415 ZZZX= -0.3494 ZZZY= 0.2041 XXYY= -184.6687 XXZZ= -163.7350 YYZZ= -51.7546 XXYZ= 0.0909 YYXZ= -0.0650 ZZXY= 0.2164 N-N= 3.509947019121D+02 E-N=-1.770727580968D+03 KE= 4.517500814466D+02 Exact polarizability: 83.889 1.239 53.958 0.050 -0.048 22.491 Approx polarizability: 131.062 4.557 85.938 0.091 -0.087 33.109 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153680 -0.000199750 0.000156408 2 6 -0.000315429 0.000245549 -0.000798169 3 8 0.000190457 0.000066718 0.000762485 4 8 -0.000054133 -0.000157982 0.000722124 5 1 0.000053446 -0.000055334 -0.000666151 6 6 -0.000090378 0.000094948 0.000196701 7 1 0.000068107 0.000032853 -0.000219466 8 1 0.000019006 0.000060552 -0.000203343 9 6 -0.000171380 -0.000341567 -0.000717565 10 8 0.000069847 0.000250137 0.000665509 11 8 0.000103526 0.000006864 0.000758821 12 1 -0.000026749 -0.000002989 -0.000657356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798169 RMS 0.000367114 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.9947019121 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 350.9947019121 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) = -455.716109120 A.U. after 8 cycles Convg = 0.5673D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 128 NOA= 30 NOB= 30 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 53.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20470 -19.20166 -19.14906 -19.14681 -10.33536 Alpha occ. eigenvalues -- -10.33376 -10.23651 -10.23562 -1.11495 -1.11244 Alpha occ. eigenvalues -- -1.02407 -1.02061 -0.82194 -0.71385 -0.64285 Alpha occ. eigenvalues -- -0.58230 -0.52486 -0.49882 -0.48757 -0.46049 Alpha occ. eigenvalues -- -0.45829 -0.44846 -0.43776 -0.40319 -0.39521 Alpha occ. eigenvalues -- -0.32968 -0.32687 -0.30198 -0.28806 -0.28091 Alpha virt. eigenvalues -- -0.09062 0.02592 0.07030 0.07239 0.09644 Alpha virt. eigenvalues -- 0.10533 0.17451 0.19735 0.25379 0.28009 Alpha virt. eigenvalues -- 0.28597 0.30653 0.37504 0.46769 0.48896 Alpha virt. eigenvalues -- 0.50590 0.55004 0.56103 0.60220 0.60468 Alpha virt. eigenvalues -- 0.63398 0.64151 0.66862 0.67608 0.69760 Alpha virt. eigenvalues -- 0.74085 0.76280 0.80446 0.82670 0.85776 Alpha virt. eigenvalues -- 0.86635 0.88869 0.88991 0.92613 0.92834 Alpha virt. eigenvalues -- 0.95195 0.97932 1.00531 1.02488 1.05752 Alpha virt. eigenvalues -- 1.06628 1.10523 1.17180 1.25871 1.25949 Alpha virt. eigenvalues -- 1.34620 1.35479 1.39195 1.41027 1.41743 Alpha virt. eigenvalues -- 1.48351 1.49051 1.54166 1.60928 1.68818 Alpha virt. eigenvalues -- 1.72239 1.74782 1.76486 1.77880 1.78855 Alpha virt. eigenvalues -- 1.80687 1.82249 1.84565 1.87800 1.90677 Alpha virt. eigenvalues -- 1.94939 1.95566 1.99505 2.01849 2.03648 Alpha virt. eigenvalues -- 2.07428 2.22467 2.22858 2.29297 2.38020 Alpha virt. eigenvalues -- 2.40800 2.47979 2.50833 2.55780 2.61568 Alpha virt. eigenvalues -- 2.62769 2.69382 2.71099 2.75090 2.84070 Alpha virt. eigenvalues -- 2.92808 2.96994 3.02254 3.14125 3.24148 Alpha virt. eigenvalues -- 3.77630 3.85305 3.98042 4.14832 4.23506 Alpha virt. eigenvalues -- 4.28933 4.50283 4.60015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117456 0.363866 -0.069261 -0.088890 0.011073 0.502548 2 C 0.363866 4.302158 0.536423 0.299119 -0.006522 -0.017366 3 O -0.069261 0.536423 8.068672 -0.088633 0.009771 0.005766 4 O -0.088890 0.299119 -0.088633 8.197048 0.217333 0.003883 5 H 0.011073 -0.006522 0.009771 0.217333 0.356880 -0.000867 6 C 0.502548 -0.017366 0.005766 0.003883 -0.000867 5.191931 7 H -0.028686 0.003698 -0.000064 -0.000040 0.000010 0.338655 8 H 0.358414 -0.041332 0.001262 0.003240 -0.000266 -0.034044 9 C -0.031676 -0.007849 -0.000049 0.001303 0.000055 0.324239 10 O -0.002094 0.001206 0.000004 -0.003818 0.000565 -0.080762 11 O 0.002792 0.000031 0.000000 -0.000001 0.000001 -0.090148 12 H -0.000200 -0.000003 0.000000 0.000003 0.000000 0.011030 7 8 9 10 11 12 1 C -0.028686 0.358414 -0.031676 -0.002094 0.002792 -0.000200 2 C 0.003698 -0.041332 -0.007849 0.001206 0.000031 -0.000003 3 O -0.000064 0.001262 -0.000049 0.000004 0.000000 0.000000 4 O -0.000040 0.003240 0.001303 -0.003818 -0.000001 0.000003 5 H 0.000010 -0.000266 0.000055 0.000565 0.000001 0.000000 6 C 0.338655 -0.034044 0.324239 -0.080762 -0.090148 0.011030 7 H 0.542625 -0.009174 -0.029901 0.002946 0.003280 -0.000493 8 H -0.009174 0.539768 0.004355 -0.000011 -0.000067 0.000005 9 C -0.029901 0.004355 4.322968 0.595329 0.267701 -0.007926 10 O 0.002946 -0.000011 0.595329 8.005498 -0.088053 0.010521 11 O 0.003280 -0.000067 0.267701 -0.088053 8.258367 0.219014 12 H -0.000493 0.000005 -0.007926 0.010521 0.219014 0.354142 Mulliken atomic charges: 1 1 C -0.135341 2 C 0.566571 3 O -0.463891 4 O -0.540547 5 H 0.411968 6 C -0.154865 7 H 0.177145 8 H 0.177850 9 C 0.561450 10 O -0.441331 11 O -0.572917 12 H 0.413908 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042509 2 C 0.566571 3 O -0.463891 4 O -0.128579 5 H 0.000000 6 C 0.022280 7 H 0.000000 8 H 0.000000 9 C 0.561450 10 O -0.441331 11 O -0.159009 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.055278 2 C 1.080884 3 O -0.712519 4 O -0.603316 5 H 0.282101 6 C -0.124938 7 H 0.032797 8 H 0.033673 9 C 1.173366 10 O -0.675103 11 O -0.733682 12 H 0.302016 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021605 2 C 1.080884 3 O -0.712519 4 O -0.321215 5 H 0.000000 6 C -0.092142 7 H 0.000000 8 H 0.000000 9 C 1.173366 10 O -0.675103 11 O -0.431666 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1083.5868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7724 Y= -0.4758 Z= 0.1117 Tot= 1.8385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9507 YY= -41.8708 ZZ= -43.9957 XY= -3.7408 XZ= -0.0013 YZ= -0.0211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6783 YY= 1.4016 ZZ= -0.7233 XY= -3.7408 XZ= -0.0013 YZ= -0.0211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.4536 YYY= 3.9562 ZZZ= 0.1003 XYY= -12.7556 XXY= 31.6923 XXZ= 0.3835 XZZ= -0.2239 YZZ= 4.0475 YYZ= 0.1218 XYZ= 0.0485 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -932.6662 YYYY= -235.4555 ZZZZ= -36.5246 XXXY= 2.1901 XXXZ= -0.4113 YYYX= -27.1156 YYYZ= 0.0732 ZZZX= -0.3594 ZZZY= 0.1548 XXYY= -184.6694 XXZZ= -163.7347 YYZZ= -51.7546 XXYZ= -0.0011 YYXZ= -0.0637 ZZXY= 0.2161 N-N= 3.509947019121D+02 E-N=-1.770727641776D+03 KE= 4.517500834655D+02 Exact polarizability: 83.889 1.239 53.958 0.044 -0.044 22.491 Approx polarizability: 131.063 4.555 85.937 0.057 -0.069 33.109 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152642 -0.000199789 -0.000079863 2 6 -0.000313292 0.000238985 0.000514458 3 8 0.000189752 0.000068640 -0.000647924 4 8 -0.000054032 -0.000154141 -0.000606207 5 1 0.000052817 -0.000055399 0.000640850 6 6 -0.000089849 0.000094196 -0.000160640 7 1 0.000067598 0.000033565 0.000201242 8 1 0.000018928 0.000061143 0.000205763 9 6 -0.000165251 -0.000346677 0.000652683 10 8 0.000069147 0.000253964 -0.000640486 11 8 0.000098147 0.000007602 -0.000737798 12 1 -0.000026606 -0.000002088 0.000657922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737798 RMS 0.000330687 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= 4.5572931960D-04 Isotropic polarizability= 53.45 Bohr**3. 1 2 3 1 0.838977D+02 2 0.123891D+01 0.539600D+02 3 0.471603D-01 -0.455917D-01 0.224910D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.5194717537D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 25 D= 2.2812720197D-03 Max difference in off-diagonal hyperpolarizabilities= 9.0716200773D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.594820D+02 K= 2 block: 1 2 1 0.121229D+03 2 -0.195562D+02 -0.401503D+02 K= 3 block: 1 2 3 1 -0.106424D+00 2 0.120764D+00 0.598529D-01 3 0.164031D+01 -0.987955D+00 0.247924D-01 Full mass-weighted force constant matrix: Low frequencies --- -51.2317 -10.1344 0.0003 0.0008 0.0012 5.6341 Low frequencies --- 6.1363 20.2977 177.4589 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.1262641 11.0824593 57.7612895 Diagonal vibrational hyperpolarizability: 12.5230179 -0.7965079 1.2642186 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 -- -51.2140 20.1663 177.4588 Red. masses -- 12.0263 6.4140 8.6699 Frc consts -- 0.0186 0.0015 0.1609 IR Inten -- 3.4585 0.0644 0.7842 Raman Activ -- 0.3183 0.2287 0.5671 Depolar (P) -- 0.7500 0.7500 0.2883 Depolar (U) -- 0.8571 0.8571 0.4475 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 -0.27 0.00 -0.17 0.00 2 6 0.00 0.00 0.05 0.00 0.00 0.02 0.16 -0.01 0.00 3 8 0.00 0.00 -0.31 0.00 0.00 0.33 0.09 0.22 0.00 4 8 0.00 0.00 0.53 0.00 0.00 -0.11 0.39 -0.08 0.00 5 1 0.00 0.00 0.48 0.00 0.00 0.12 0.48 0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.27 -0.01 -0.17 0.00 7 1 0.00 0.00 0.01 0.00 0.00 -0.42 0.07 -0.13 0.00 8 1 0.00 0.00 0.05 0.00 0.00 -0.43 -0.08 -0.13 0.00 9 6 0.00 0.00 -0.12 0.00 0.00 -0.02 -0.18 -0.03 0.00 10 8 0.00 0.00 -0.52 0.00 0.00 -0.13 -0.39 -0.08 0.00 11 8 0.00 0.00 0.28 0.00 0.00 0.33 -0.09 0.22 0.00 12 1 0.00 0.00 0.18 0.00 0.00 0.48 -0.25 0.34 0.00 4 5 6 A A A Frequencies -- 234.2339 290.5186 385.1651 Red. masses -- 8.7978 3.5623 10.0585 Frc consts -- 0.2844 0.1771 0.8792 IR Inten -- 0.3490 0.0128 0.5367 Raman Activ -- 1.4185 2.2288 1.5734 Depolar (P) -- 0.7466 0.7500 0.3112 Depolar (U) -- 0.8549 0.8571 0.4747 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.15 0.00 0.00 0.00 0.29 0.08 0.02 0.00 2 6 0.09 0.19 0.00 0.00 0.00 0.13 0.28 0.07 0.00 3 8 0.15 -0.07 0.00 0.00 0.00 -0.08 0.37 -0.23 0.00 4 8 -0.28 0.31 0.00 0.00 0.00 -0.05 0.02 0.17 0.00 5 1 -0.48 0.00 0.00 0.00 0.00 -0.38 -0.12 -0.04 0.00 6 6 0.12 -0.19 0.00 0.00 0.00 -0.30 -0.01 0.05 0.00 7 1 -0.05 -0.28 0.00 0.00 0.00 -0.50 0.12 0.13 0.00 8 1 -0.09 0.24 0.00 0.00 0.00 0.48 -0.03 0.08 0.00 9 6 0.06 -0.21 0.00 0.00 0.00 -0.13 -0.23 0.12 0.00 10 8 -0.28 -0.28 0.00 0.00 0.00 0.08 -0.07 0.16 0.00 11 8 0.16 0.08 0.00 0.00 0.00 0.06 -0.41 -0.27 0.00 12 1 -0.02 0.22 0.00 0.00 0.00 0.39 -0.04 -0.55 0.00 7 8 9 A A A Frequencies -- 546.1281 576.9671 583.3403 Red. masses -- 1.5558 4.8629 4.8520 Frc consts -- 0.2734 0.9538 0.9728 IR Inten -- 60.4312 54.3876 56.4686 Raman Activ -- 0.0077 0.3774 3.4924 Depolar (P) -- 0.7500 0.7479 0.6971 Depolar (U) -- 0.8571 0.8557 0.8216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 -0.28 0.00 -0.18 -0.08 0.00 2 6 0.00 0.00 -0.15 0.12 -0.08 0.00 0.04 0.06 0.00 3 8 0.00 0.00 0.04 0.02 0.28 0.00 0.10 -0.13 0.00 4 8 0.00 0.00 0.01 -0.22 0.02 0.00 0.03 0.09 0.00 5 1 0.00 0.00 0.51 -0.56 -0.48 0.00 0.04 0.11 0.00 6 6 0.00 0.00 0.00 0.09 -0.16 0.00 -0.19 -0.16 0.00 7 1 0.00 0.00 0.48 0.29 -0.05 0.00 -0.20 -0.16 0.00 8 1 0.00 0.00 0.47 0.04 -0.27 0.00 -0.37 0.00 0.00 9 6 0.00 0.00 -0.15 -0.04 0.05 0.00 -0.09 -0.09 0.00 10 8 0.00 0.00 0.05 0.10 0.08 0.00 0.28 -0.01 0.00 11 8 0.00 0.00 0.00 -0.07 0.02 0.00 -0.03 0.22 0.00 12 1 0.00 0.00 0.49 -0.05 0.00 0.00 -0.45 0.54 0.00 10 11 12 A A A Frequencies -- 644.5767 687.5486 760.6274 Red. masses -- 1.1937 1.3769 5.7918 Frc consts -- 0.2922 0.3835 1.9743 IR Inten -- 0.0100 178.8939 7.6607 Raman Activ -- 13.7802 6.9542 0.9619 Depolar (P) -- 0.7500 0.7500 0.6800 Depolar (U) -- 0.8571 0.8571 0.8096 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.04 0.28 0.18 0.00 2 6 0.00 0.00 0.04 0.00 0.00 0.08 -0.16 0.05 0.00 3 8 0.00 0.00 0.01 0.00 0.00 -0.04 -0.17 -0.03 0.00 4 8 0.00 0.00 0.05 0.00 0.00 -0.07 0.04 -0.01 0.00 5 1 0.00 0.00 -0.70 0.00 0.00 0.62 0.29 0.37 0.00 6 6 0.00 0.00 0.06 0.00 0.00 0.04 0.29 -0.21 0.00 7 1 0.00 0.00 0.13 0.00 0.00 -0.30 0.30 -0.21 0.00 8 1 0.00 0.00 -0.09 0.00 0.00 -0.30 0.26 0.18 0.00 9 6 0.00 0.00 -0.04 0.00 0.00 0.07 -0.10 -0.07 0.00 10 8 0.00 0.00 -0.01 0.00 0.00 -0.04 0.12 -0.02 0.00 11 8 0.00 0.00 -0.05 0.00 0.00 -0.07 -0.25 0.06 0.00 12 1 0.00 0.00 0.69 0.00 0.00 0.64 -0.35 0.14 0.00 13 14 15 A A A Frequencies -- 793.5771 813.1014 872.9298 Red. masses -- 7.0077 4.5465 2.1502 Frc consts -- 2.6002 1.7710 0.9653 IR Inten -- 0.4535 6.2034 66.6725 Raman Activ -- 2.3485 8.9508 3.6534 Depolar (P) -- 0.7500 0.1117 0.7500 Depolar (U) -- 0.8571 0.2010 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.18 0.04 0.24 0.00 0.00 0.00 0.13 2 6 0.00 0.00 0.43 0.13 -0.08 0.00 0.00 0.00 -0.18 3 8 0.00 0.00 -0.12 0.10 0.11 0.00 0.00 0.00 0.05 4 8 0.00 0.00 -0.11 -0.07 -0.21 0.00 0.00 0.00 0.03 5 1 0.00 0.00 0.36 -0.26 -0.49 0.00 0.00 0.00 -0.08 6 6 0.00 0.00 0.20 -0.05 0.24 0.00 0.00 0.00 0.14 7 1 0.00 0.00 0.29 -0.23 0.15 0.00 0.00 0.00 -0.71 8 1 0.00 0.00 -0.30 0.21 0.17 0.00 0.00 0.00 -0.62 9 6 0.00 0.00 -0.46 -0.05 -0.15 0.00 0.00 0.00 -0.17 10 8 0.00 0.00 0.13 0.07 -0.16 0.00 0.00 0.00 0.04 11 8 0.00 0.00 0.12 -0.11 0.06 0.00 0.00 0.00 0.03 12 1 0.00 0.00 -0.41 -0.42 0.30 0.00 0.00 0.00 -0.03 16 17 18 A A A Frequencies -- 941.4969 1039.3796 1153.1330 Red. masses -- 3.6120 1.2172 3.0998 Frc consts -- 1.8864 0.7747 2.4285 IR Inten -- 14.2520 0.0749 457.2650 Raman Activ -- 2.6651 1.5679 4.6894 Depolar (P) -- 0.7187 0.7500 0.2774 Depolar (U) -- 0.8363 0.8571 0.4344 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.23 0.00 0.00 0.00 0.10 -0.03 -0.02 0.00 2 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 3 8 -0.06 -0.03 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 4 8 0.04 0.19 0.00 0.00 0.00 0.00 0.04 0.05 0.00 5 1 0.05 0.20 0.00 0.00 0.00 0.00 -0.12 -0.18 0.00 6 6 0.03 0.28 0.00 0.00 0.00 -0.09 -0.01 0.00 0.00 7 1 0.29 0.42 0.00 0.00 0.00 0.67 -0.42 -0.23 0.00 8 1 0.44 -0.41 0.00 0.00 0.00 -0.73 0.01 -0.04 0.00 9 6 -0.02 -0.09 0.00 0.00 0.00 -0.01 0.29 0.03 0.00 10 8 0.02 -0.14 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 11 8 -0.05 0.01 0.00 0.00 0.00 0.00 -0.21 0.13 0.00 12 1 -0.29 0.20 0.00 0.00 0.00 -0.01 0.57 -0.48 0.00 19 20 21 A A A Frequencies -- 1210.0802 1293.4972 1335.7813 Red. masses -- 2.1070 1.1463 1.6009 Frc consts -- 1.8178 1.1300 1.6830 IR Inten -- 165.9163 4.7196 12.6646 Raman Activ -- 6.9636 29.5149 1.4351 Depolar (P) -- 0.2351 0.5601 0.4927 Depolar (U) -- 0.3807 0.7180 0.6602 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 0.00 -0.04 0.01 0.00 0.00 -0.04 0.00 2 6 0.02 -0.15 0.00 0.00 0.03 0.00 0.00 0.01 0.00 3 8 -0.09 -0.03 0.00 -0.04 -0.02 0.00 -0.01 -0.01 0.00 4 8 0.12 0.14 0.00 0.05 0.00 0.00 0.01 0.00 0.00 5 1 -0.45 -0.69 0.00 -0.22 -0.38 0.00 -0.02 -0.04 0.00 6 6 -0.02 -0.04 0.00 0.04 0.01 0.00 0.05 0.02 0.00 7 1 -0.28 -0.18 0.00 0.58 0.30 0.00 -0.14 -0.09 0.00 8 1 0.29 -0.04 0.00 -0.54 0.24 0.00 -0.41 0.14 0.00 9 6 -0.06 0.00 0.00 -0.01 0.00 0.00 0.18 0.02 0.00 10 8 0.00 0.05 0.00 0.01 -0.04 0.00 -0.04 0.05 0.00 11 8 0.05 -0.03 0.00 -0.01 0.02 0.00 -0.04 -0.08 0.00 12 1 -0.15 0.13 0.00 0.13 -0.10 0.00 -0.71 0.47 0.00 22 23 24 A A A Frequencies -- 1418.4969 1463.5571 1715.9272 Red. masses -- 2.1050 1.8395 8.1487 Frc consts -- 2.4955 2.3214 14.1364 IR Inten -- 33.7906 59.8452 70.4927 Raman Activ -- 6.5588 7.0566 86.9958 Depolar (P) -- 0.3213 0.7460 0.2501 Depolar (U) -- 0.4864 0.8545 0.4002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 -0.11 0.11 0.00 0.52 -0.04 0.00 2 6 -0.07 0.27 0.00 0.02 -0.13 0.00 0.10 0.10 0.00 3 8 0.02 -0.03 0.00 0.03 0.02 0.00 -0.13 -0.03 0.00 4 8 0.04 -0.08 0.00 -0.02 0.03 0.00 0.00 -0.02 0.00 5 1 -0.28 -0.52 0.00 0.13 0.23 0.00 0.00 0.00 0.00 6 6 -0.01 -0.04 0.00 -0.07 -0.10 0.00 -0.56 -0.08 0.00 7 1 0.15 0.04 0.00 0.71 0.30 0.00 0.28 0.40 0.00 8 1 0.64 -0.33 0.00 0.44 -0.14 0.00 -0.14 0.31 0.00 9 6 0.06 0.00 0.00 0.11 0.02 0.00 0.11 0.04 0.00 10 8 -0.01 0.02 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 11 8 -0.01 -0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 12 1 -0.11 0.06 0.00 -0.18 0.11 0.00 -0.03 0.04 0.00 25 26 27 A A A Frequencies -- 1803.7098 1847.6662 3192.1463 Red. masses -- 9.0319 9.6733 1.0860 Frc consts -- 17.3127 19.4567 6.5202 IR Inten -- 234.6267 221.0238 0.5867 Raman Activ -- 98.9775 14.7719 45.8451 Depolar (P) -- 0.2727 0.2812 0.6699 Depolar (U) -- 0.4285 0.4390 0.8023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.02 0.00 -0.05 0.01 0.00 0.02 0.04 0.00 2 6 0.65 0.16 0.00 0.10 0.05 0.00 0.00 0.00 0.00 3 8 -0.39 -0.10 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 4 8 -0.06 -0.04 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 5 1 0.25 0.39 0.00 0.03 0.04 0.00 0.00 0.00 0.00 6 6 0.09 0.02 0.00 0.03 -0.06 0.00 0.03 -0.06 0.00 7 1 0.01 -0.03 0.00 -0.18 -0.17 0.00 -0.38 0.73 0.00 8 1 0.29 -0.17 0.00 0.13 -0.07 0.00 -0.23 -0.51 0.00 9 6 0.00 -0.12 0.00 -0.10 0.70 0.00 0.00 0.00 0.00 10 8 -0.01 0.07 0.00 0.08 -0.43 0.00 0.00 0.00 0.00 11 8 0.00 0.01 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 12 1 0.06 -0.04 0.00 -0.36 0.26 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3210.7239 3678.5876 3696.5459 Red. masses -- 1.0924 1.0639 1.0641 Frc consts -- 6.6350 8.4819 8.5669 IR Inten -- 3.5606 57.0162 71.0467 Raman Activ -- 104.2380 124.2606 133.3060 Depolar (P) -- 0.1743 0.3116 0.2960 Depolar (U) -- 0.2969 0.4751 0.4568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.05 0.04 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.82 -0.57 0.00 0.01 0.00 0.00 6 6 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.26 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.34 0.75 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 0.00 12 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.62 -0.78 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 116.01096 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 338.138331525.738431863.87673 X 0.99997 -0.00739 -0.00078 Y 0.00739 0.99997 0.00153 Z 0.00077 -0.00154 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25615 0.05677 0.04647 Rotational constants (GHZ): 5.33729 1.18286 0.96827 1 imaginary frequencies ignored. Zero-point vibrational energy 217643.0 (Joules/Mol) 52.01793 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.01 255.32 337.01 417.99 554.17 (Kelvin) 785.76 830.13 839.30 927.40 989.23 1094.37 1141.78 1169.87 1255.95 1354.60 1495.43 1659.10 1741.03 1861.05 1921.89 2040.90 2105.73 2468.83 2595.13 2658.38 4592.78 4619.51 5292.66 5318.50 Zero-point correction= 0.082896 (Hartree/Particle) Thermal correction to Energy= 0.089737 Thermal correction to Enthalpy= 0.090681 Thermal correction to Gibbs Free Energy= 0.050183 Sum of electronic and zero-point Energies= -455.633170 Sum of electronic and thermal Energies= -455.626330 Sum of electronic and thermal Enthalpies= -455.625386 Sum of electronic and thermal Free Energies= -455.665883 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.311 24.200 85.234 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.161 Rotational 0.889 2.981 28.355 Vibrational 54.533 18.239 16.719 Vibration 1 0.593 1.986 6.618 Vibration 2 0.628 1.870 2.355 Vibration 3 0.654 1.788 1.846 Vibration 4 0.686 1.691 1.471 Vibration 5 0.754 1.502 1.019 Vibration 6 0.901 1.148 0.552 Vibration 7 0.933 1.081 0.491 Vibration 8 0.940 1.067 0.479 Q Log10(Q) Ln(Q) Total Bot 0.826703D-23 -23.082650 -53.149767 Total V=0 0.111355D+16 15.046710 34.646330 Vib (Bot) 0.479517D-36 -36.319196 -83.628040 Vib (Bot) 1 0.102717D+02 1.011644 2.329395 Vib (Bot) 2 0.113280D+01 0.054154 0.124695 Vib (Bot) 3 0.839293D+00 -0.076087 -0.175196 Vib (Bot) 4 0.658062D+00 -0.181733 -0.418456 Vib (Bot) 5 0.467721D+00 -0.330013 -0.759883 Vib (Bot) 6 0.288422D+00 -0.539972 -1.243332 Vib (Bot) 7 0.264911D+00 -0.576900 -1.328362 Vib (Bot) 8 0.260349D+00 -0.584444 -1.345732 Vib (V=0) 0.645898D+02 1.810164 4.168056 Vib (V=0) 1 0.107839D+02 1.032776 2.378054 Vib (V=0) 2 0.173824D+01 0.240110 0.552874 Vib (V=0) 3 0.147694D+01 0.169363 0.389973 Vib (V=0) 4 0.132647D+01 0.122696 0.282518 Vib (V=0) 5 0.118466D+01 0.073595 0.169458 Vib (V=0) 6 0.107722D+01 0.032306 0.074387 Vib (V=0) 7 0.106584D+01 0.027693 0.063766 Vib (V=0) 8 0.106372D+01 0.026828 0.061773 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.491138D+08 7.691204 17.709651 Rotational 0.351028D+06 5.545342 12.768622 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152047 -0.000200561 0.000038289 2 6 -0.000312979 0.000243501 -0.000141873 3 8 0.000191831 0.000066639 0.000057296 4 8 -0.000055132 -0.000155884 0.000057966 5 1 0.000052679 -0.000055743 -0.000012640 6 6 -0.000089890 0.000095604 0.000018012 7 1 0.000067868 0.000033267 -0.000009121 8 1 0.000019638 0.000061305 0.000001203 9 6 -0.000171663 -0.000342275 -0.000032449 10 8 0.000071402 0.000250116 0.000012534 11 8 0.000100854 0.000006324 0.000010499 12 1 -0.000026655 -0.000002293 0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342275 RMS 0.000126651 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000152( 1) -0.000201( 13) 0.000038( 25) 2 C -0.000313( 2) 0.000244( 14) -0.000142( 26) 3 O 0.000192( 3) 0.000067( 15) 0.000057( 27) 4 O -0.000055( 4) -0.000156( 16) 0.000058( 28) 5 H 0.000053( 5) -0.000056( 17) -0.000013( 29) 6 C -0.000090( 6) 0.000096( 18) 0.000018( 30) 7 H 0.000068( 7) 0.000033( 19) -0.000009( 31) 8 H 0.000020( 8) 0.000061( 20) 0.000001( 32) 9 C -0.000172( 9) -0.000342( 21) -0.000032( 33) 10 O 0.000071( 10) 0.000250( 22) 0.000013( 34) 11 O 0.000101( 11) 0.000006( 23) 0.000010( 35) 12 H -0.000027( 12) -0.000002( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000342275 RMS 0.000126651 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 --- -0.00129 0.00014 0.00935 0.01014 0.01747 Eigenvalues --- 0.02017 0.03036 0.04667 0.05460 0.06089 Eigenvalues --- 0.06339 0.06859 0.07979 0.13394 0.13973 Eigenvalues --- 0.17138 0.27141 0.29980 0.31049 0.42511 Eigenvalues --- 0.52068 0.65374 0.73047 0.81641 0.93904 Eigenvalues --- 1.01266 1.05562 1.40894 1.62274 1.70782 Eigenvalue 1 out of range, new value = 0.001290 Eigenvector: 1 X1 -0.00006 Y1 0.00004 Z1 0.06047 X2 -0.00002 Y2 0.00000 Z2 0.02285 X3 0.00039 Y3 -0.00049 Z3 -0.37924 X4 -0.00029 Y4 0.00077 Z4 0.50140 X5 -0.00026 Y5 0.00056 Z5 0.38671 X6 -0.00002 Y6 -0.00002 Z6 0.00427 X7 -0.00005 Y7 0.00005 Z7 0.04720 X8 -0.00008 Y8 0.00007 Z8 0.08547 X9 0.00006 Y9 -0.00020 Z9 -0.13654 X10 0.00043 Y10 -0.00097 Z10 -0.57771 X11 -0.00028 Y11 0.00051 Z11 0.26743 X12 -0.00019 Y12 0.00031 Z12 0.13262 Angle between quadratic step and forces= 72.01 degrees. Linear search not attempted -- first point. TrRot= -0.000099 -0.000023 -0.000047 -0.000008 -0.000010 -0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.31255 0.00015 0.00000 -0.00034 -0.00047 -1.31301 Y1 -2.03235 -0.00020 0.00000 -0.00084 -0.00084 -2.03319 Z1 0.00197 0.00004 0.00000 0.00023 0.00017 0.00214 X2 -3.31744 -0.00031 0.00000 -0.00074 -0.00084 -3.31828 Y2 -0.05565 0.00024 0.00000 -0.00034 -0.00031 -0.05597 Z2 -0.00180 -0.00014 0.00000 -0.00065 -0.00073 -0.00253 X3 -5.53792 0.00019 0.00000 -0.00066 -0.00077 -5.53869 Y3 -0.65570 0.00007 0.00000 0.00052 0.00059 -0.65511 Z3 -0.00346 0.00006 0.00000 -0.00063 -0.00073 -0.00420 X4 -2.53957 -0.00006 0.00000 0.00080 0.00074 -2.53883 Y4 2.35859 -0.00016 0.00000 -0.00130 -0.00128 2.35730 Z4 -0.00545 0.00006 0.00000 0.00092 0.00085 -0.00461 X5 -4.07786 0.00005 0.00000 0.00174 0.00170 -4.07616 Y5 3.37758 -0.00006 0.00000 -0.00014 -0.00009 3.37749 Z5 -0.00760 -0.00001 0.00000 0.00009 0.00000 -0.00759 X6 1.22638 -0.00009 0.00000 -0.00051 -0.00064 1.22574 Y6 -1.97662 0.00010 0.00000 0.00069 0.00065 -1.97597 Z6 0.00368 0.00002 0.00000 0.00031 0.00028 0.00396 X7 2.17608 0.00007 0.00000 0.00124 0.00108 2.17716 Y7 -3.79745 0.00003 0.00000 0.00158 0.00152 -3.79593 Z7 0.00695 -0.00001 0.00000 0.00059 0.00057 0.00751 X8 -2.18662 0.00002 0.00000 0.00023 0.00007 -2.18656 Y8 -3.89031 0.00006 0.00000 -0.00090 -0.00088 -3.89120 Z8 0.00378 0.00000 0.00000 0.00059 0.00052 0.00430 X9 3.03592 -0.00017 0.00000 -0.00056 -0.00066 3.03526 Y9 0.18369 -0.00034 0.00000 0.00032 0.00025 0.18394 Z9 0.00210 -0.00003 0.00000 -0.00022 -0.00023 0.00187 X10 2.61434 0.00007 0.00000 0.00135 0.00129 2.61564 Y10 2.42799 0.00025 0.00000 0.00099 0.00093 2.42891 Z10 -0.00221 0.00001 0.00000 -0.00010 -0.00012 -0.00233 X11 5.43084 0.00010 0.00000 -0.00047 -0.00058 5.43026 Y11 -0.76818 0.00001 0.00000 -0.00025 -0.00036 -0.76854 Z11 0.00573 0.00001 0.00000 -0.00024 -0.00023 0.00550 X12 6.55291 -0.00003 0.00000 -0.00082 -0.00091 6.55200 Y12 0.69424 0.00000 0.00000 -0.00002 -0.00016 0.69408 Z12 0.00431 0.00000 0.00000 -0.00037 -0.00035 0.00396 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.001698 0.001800 YES RMS Displacement 0.000743 0.001200 YES Predicted change in Energy=-5.295250D-07 Optimization completed. -- Stationary point found. 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OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 38 minutes 45.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Jan 09 03:49:51 2011.