Entering Gaussian System, Link 0=g03 Input=b0003.gjf Output=b0003.log Initial command: l1.exe .\gxx.inp b0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1600. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 15-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; --------------------------- Cyclopropanecarboxylic acid --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.06712 -0.77912 0.11826 C 0.07296 -0.72268 1.63919 C 1.36995 -0.72266 0.90306 C -0.34026 0.45284 -0.59946 O -0.99601 0.17525 -1.75493 O -0.12916 1.59014 -0.22751 H -0.20462 -1.71336 -0.36055 H -1.21899 1.04029 -2.14781 H -0.25502 0.21192 2.0831 H -0.23618 -1.62217 2.16315 H 1.97833 -1.62213 0.90626 H 1.9192 0.21197 0.84907 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 0.067115 -0.779120 0.118255 2 6 0 0.072960 -0.722683 1.639195 3 6 0 1.369951 -0.722660 0.903059 4 6 0 -0.340258 0.452845 -0.599456 5 8 0 -0.996005 0.175255 -1.754933 6 8 0 -0.129161 1.590144 -0.227509 7 1 0 -0.204624 -1.713364 -0.360550 8 1 0 -1.218986 1.040291 -2.147814 9 1 0 -0.255020 0.211924 2.083102 10 1 0 -0.236179 -1.622170 2.163151 11 1 0 1.978326 -1.622127 0.906261 12 1 0 1.919200 0.211966 0.849072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521998 0.000000 3 C 1.522000 1.491336 0.000000 4 C 1.482835 2.562064 2.562065 0.000000 5 O 2.355820 3.670025 3.670002 1.357272 0.000000 6 O 2.402393 2.979028 2.979024 1.215054 2.255295 7 H 1.084393 2.248884 2.248886 2.183560 2.477391 8 H 3.177953 4.372487 4.372461 1.874745 0.975892 9 H 2.224087 1.085410 2.215057 2.694703 3.909081 10 H 2.232559 1.085897 2.230830 3.456662 4.377151 11 H 2.232564 2.230832 1.085897 3.456664 4.377120 12 H 2.224087 2.215055 1.085410 2.694700 3.909043 6 7 8 9 10 6 O 0.000000 7 H 3.307047 0.000000 8 H 2.275440 3.435966 0.000000 9 H 2.693373 3.111384 4.417700 0.000000 10 H 4.005705 2.525545 5.161301 1.835936 0.000000 11 H 4.005699 2.525551 5.161265 3.120342 2.546332 12 H 2.693360 3.111384 4.417654 2.500013 3.120339 11 12 11 H 0.000000 12 H 1.835936 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] 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 -0.482574 -0.626609 -0.000021 2 6 0 -1.630024 0.039620 -0.745657 3 6 0 -1.630004 0.039590 0.745678 4 6 0 0.820798 0.080513 -0.000022 5 8 0 1.868058 -0.782873 0.000002 6 8 0 0.970833 1.286268 0.000009 7 1 0 -0.429432 -1.709699 -0.000042 8 1 0 2.670153 -0.226987 0.000022 9 1 0 -1.394033 0.971327 -1.249983 10 1 0 -2.316511 -0.615858 -1.273157 11 1 0 -2.316477 -0.615905 1.273175 12 1 0 -1.393996 0.971280 1.250030 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5995951 2.7011280 2.3607289 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.911933245795 -1.184119927378 -0.000039095689 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 -0.911933245795 -1.184119927378 -0.000039095689 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 -0.911933245795 -1.184119927378 -0.000039095689 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.911933245795 -1.184119927378 -0.000039095689 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.080299872985 0.074870346014 -1.409088341449 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 -3.080299872985 0.074870346014 -1.409088341449 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 -3.080299872985 0.074870346014 -1.409088341449 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.080299872985 0.074870346014 -1.409088341449 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.080261605217 0.074814792066 1.409127711726 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.080261605217 0.074814792066 1.409127711726 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.080261605217 0.074814792066 1.409127711726 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.080261605217 0.074814792066 1.409127711726 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.551083166108 0.152146842262 -0.000042452069 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.551083166108 0.152146842262 -0.000042452069 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.551083166108 0.152146842262 -0.000042452069 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.551083166108 0.152146842262 -0.000042452069 0.8000000000D+00 0.1000000000D+01 Atom O5 Shell 17 S 6 bf 61 - 61 3.530117926153 -1.479414920035 0.000004441988 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 O5 Shell 18 SP 3 bf 62 - 65 3.530117926153 -1.479414920035 0.000004441988 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 O5 Shell 19 SP 1 bf 66 - 69 3.530117926153 -1.479414920035 0.000004441988 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 20 D 1 bf 70 - 75 3.530117926153 -1.479414920035 0.000004441988 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 21 S 6 bf 76 - 76 1.834608564947 2.430694264183 0.000016685143 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 O6 Shell 22 SP 3 bf 77 - 80 1.834608564947 2.430694264183 0.000016685143 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 O6 Shell 23 SP 1 bf 81 - 84 1.834608564947 2.430694264183 0.000016685143 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 24 D 1 bf 85 - 90 1.834608564947 2.430694264183 0.000016685143 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.811508864599 -3.230863471465 -0.000079988934 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.811508864599 -3.230863471465 -0.000079988934 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.045857018811 -0.428943655443 0.000041676221 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.045857018811 -0.428943655443 0.000041676221 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -2.634340095446 1.835542745631 -2.362124956780 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -2.634340095446 1.835542745631 -2.362124956780 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -4.377572288520 -1.163803508619 -2.405918303436 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -4.377572288520 -1.163803508619 -2.405918303436 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.377507732976 -1.163891464768 2.405951219268 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -4.377507732976 -1.163891464768 2.405951219268 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.634270618734 1.835452283695 2.362214401493 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.634270618734 1.835452283695 2.362214401493 0.1612777588D+00 0.1000000000D+01 There are 102 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3052633756 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 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) 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) 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) = -306.469179426 A.U. after 14 cycles Convg = 0.4954D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 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. 22 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.24D-15 Conv= 1.00D-12. Inverted reduced A of dimension 205 with in-core refinement. Isotropic polarizability for W= 0.000000 44.61 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19418 -19.13279 -10.31811 -10.20970 -10.20187 Alpha occ. eigenvalues -- -10.20159 -1.10101 -1.00946 -0.86957 -0.68836 Alpha occ. eigenvalues -- -0.61026 -0.57084 -0.52706 -0.48402 -0.46897 Alpha occ. eigenvalues -- -0.44136 -0.42587 -0.38301 -0.37560 -0.31910 Alpha occ. eigenvalues -- -0.31408 -0.29733 -0.27456 Alpha virt. eigenvalues -- 0.00986 0.07826 0.09342 0.12158 0.14515 Alpha virt. eigenvalues -- 0.16677 0.17345 0.22010 0.22400 0.26071 Alpha virt. eigenvalues -- 0.26785 0.32114 0.33532 0.48577 0.53544 Alpha virt. eigenvalues -- 0.56575 0.56918 0.58791 0.60423 0.63235 Alpha virt. eigenvalues -- 0.65000 0.67054 0.68504 0.71130 0.78359 Alpha virt. eigenvalues -- 0.82359 0.82391 0.84492 0.86821 0.89133 Alpha virt. eigenvalues -- 0.91967 0.91993 0.92234 0.98767 1.01334 Alpha virt. eigenvalues -- 1.07948 1.11069 1.13387 1.21082 1.25301 Alpha virt. eigenvalues -- 1.34570 1.45355 1.45373 1.49805 1.61856 Alpha virt. eigenvalues -- 1.71336 1.72245 1.77432 1.77771 1.79836 Alpha virt. eigenvalues -- 1.85146 1.86023 1.86551 1.91611 1.98598 Alpha virt. eigenvalues -- 1.99335 2.07679 2.08316 2.18484 2.28729 Alpha virt. eigenvalues -- 2.28804 2.40096 2.40918 2.43759 2.48950 Alpha virt. eigenvalues -- 2.53859 2.54757 2.61869 2.72389 2.81102 Alpha virt. eigenvalues -- 2.89176 3.00657 3.10466 3.82088 4.08923 Alpha virt. eigenvalues -- 4.27021 4.32905 4.37425 4.56015 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19418 -19.13279 -10.31811 -10.20970 -10.20187 1 1 C 1S 0.00000 0.00000 0.00118 0.99288 -0.02105 2 2S 0.00009 0.00000 -0.00021 0.05077 -0.00086 3 2PX 0.00003 0.00007 -0.00025 -0.00057 0.00009 4 2PY 0.00005 -0.00005 -0.00013 0.00086 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00077 -0.00074 0.00489 -0.02350 0.00373 7 3PX 0.00006 -0.00181 0.00383 0.00156 -0.00085 8 3PY -0.00068 0.00105 0.00063 -0.00644 -0.00179 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00007 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3PY 0.00179 54 3PZ 0.27782 55 4XX -0.00056 56 4YY 0.01668 57 4ZZ -0.02987 58 4XY 0.05446 59 4XZ 0.01061 60 4YZ 0.02414 61 5 O 1S 1.99237 62 2S 0.90816 63 2PX 0.83853 64 2PY 1.01060 65 2PZ 1.07790 66 3S 0.96980 67 3PX 0.42953 68 3PY 0.59538 69 3PZ 0.72710 70 4XX 0.02052 71 4YY -0.00113 72 4ZZ -0.01186 73 4XY 0.01492 74 4XZ 0.00106 75 4YZ 0.00419 76 6 O 1S 1.99245 77 2S 0.90087 78 2PX 1.09305 79 2PY 0.91785 80 2PZ 0.86825 81 3S 1.04023 82 3PX 0.67032 83 3PY 0.43436 84 3PZ 0.57568 85 4XX -0.01376 86 4YY -0.00026 87 4ZZ -0.01104 88 4XY 0.00710 89 4XZ 0.00025 90 4YZ 0.01029 91 7 H 1S 0.52940 92 2S 0.30727 93 8 H 1S 0.46440 94 2S 0.12789 95 9 H 1S 0.52420 96 2S 0.29214 97 10 H 1S 0.52807 98 2S 0.30970 99 11 H 1S 0.52807 100 2S 0.30969 101 12 H 1S 0.52420 102 2S 0.29214 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212709 0.262488 0.262494 0.365168 -0.087129 -0.095985 2 C 0.262488 5.085576 0.284513 -0.019709 0.001618 -0.001100 3 C 0.262494 0.284513 5.085572 -0.019712 0.001618 -0.001100 4 C 0.365168 -0.019709 -0.019712 4.249835 0.282281 0.581297 5 O -0.087129 0.001618 0.001618 0.282281 8.251152 -0.089842 6 O -0.095985 -0.001100 -0.001100 0.581297 -0.089842 8.061392 7 H 0.356718 -0.026404 -0.026404 -0.015742 0.000773 0.003119 8 H 0.011497 -0.000247 -0.000247 -0.008906 0.216137 0.011581 9 H -0.030846 0.382198 -0.020988 -0.003332 0.000250 0.007947 10 H -0.021093 0.378377 -0.024438 0.002210 -0.000022 0.000195 11 H -0.021093 -0.024438 0.378377 0.002210 -0.000022 0.000195 12 H -0.030846 -0.020988 0.382198 -0.003332 0.000250 0.007947 7 8 9 10 11 12 1 C 0.356718 0.011497 -0.030846 -0.021093 -0.021093 -0.030846 2 C -0.026404 -0.000247 0.382198 0.378377 -0.024438 -0.020988 3 C -0.026404 -0.000247 -0.020988 -0.024438 0.378377 0.382198 4 C -0.015742 -0.008906 -0.003332 0.002210 0.002210 -0.003332 5 O 0.000773 0.216137 0.000250 -0.000022 -0.000022 0.000250 6 O 0.003119 0.011581 0.007947 0.000195 0.000195 0.007947 7 H 0.549269 -0.000340 0.002244 -0.004402 -0.004402 0.002244 8 H -0.000340 0.362895 -0.000039 0.000001 0.000001 -0.000039 9 H 0.002244 -0.000039 0.508260 -0.026457 0.002148 -0.005048 10 H -0.004402 0.000001 -0.026457 0.537007 -0.005759 0.002148 11 H -0.004402 0.000001 0.002148 -0.005759 0.537006 -0.026457 12 H 0.002244 -0.000039 -0.005048 0.002148 -0.026457 0.508259 Mulliken atomic charges: 1 1 C -0.184081 2 C -0.301883 3 C -0.301883 4 C 0.587730 5 O -0.577065 6 O -0.485645 7 H 0.163328 8 H 0.407706 9 H 0.183663 10 H 0.162232 11 H 0.162233 12 H 0.183664 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020753 2 C 0.044012 3 C 0.044014 4 C 0.587730 5 O -0.169359 6 O -0.485645 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.215158 2 C 0.078568 3 C 0.078569 4 C 1.162163 5 O -0.705381 6 O -0.720756 7 H 0.002063 8 H 0.284709 9 H 0.021494 10 H -0.003882 11 H -0.003882 12 H 0.021494 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.213095 2 C 0.096179 3 C 0.096181 4 C 1.162163 5 O -0.420672 6 O -0.720756 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 554.1076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5215 Y= -1.3928 Z= 0.0000 Tot= 1.4872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0940 YY= -38.5935 ZZ= -34.3373 XY= 0.5637 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9143 YY= -4.5853 ZZ= -0.3290 XY= 0.5637 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.6238 YYY= -3.3610 ZZZ= 0.0002 XYY= -4.3214 XXY= -1.4322 XXZ= 0.0002 XZZ= 1.9131 YZZ= 2.0062 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.6160 YYYY= -144.1393 ZZZZ= -92.7536 XXXY= 9.2747 XXXZ= 0.0012 YYYX= -2.5624 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -105.7202 XXZZ= -84.7608 YYZZ= -37.6076 XXYZ= -0.0003 YYXZ= 0.0001 ZZXY= 0.0601 N-N= 2.323052633756D+02 E-N=-1.180494901653D+03 KE= 3.036854159603D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19418 29.02607 2 (A)--O -19.13279 29.02640 3 (A)--O -10.31811 15.88731 4 (A)--O -10.20970 15.88441 5 (A)--O -10.20187 15.88032 6 (A)--O -10.20159 15.88534 7 (A)--O -1.10101 2.48693 8 (A)--O -1.00946 2.82197 9 (A)--O -0.86957 1.49541 10 (A)--O -0.68836 1.69433 11 (A)--O -0.61026 1.31335 12 (A)--O -0.57084 1.75712 13 (A)--O -0.52706 1.16175 14 (A)--O -0.48402 1.75855 15 (A)--O -0.46897 1.91961 16 (A)--O -0.44136 1.63548 17 (A)--O -0.42587 1.67566 18 (A)--O -0.38301 1.94078 19 (A)--O -0.37560 1.10383 20 (A)--O -0.31910 2.11778 21 (A)--O -0.31408 1.34420 22 (A)--O -0.29733 1.64434 23 (A)--O -0.27456 2.38176 24 (A)--V 0.00986 2.12557 25 (A)--V 0.07826 1.34127 26 (A)--V 0.09342 0.90354 27 (A)--V 0.12158 1.06422 28 (A)--V 0.14515 1.35007 29 (A)--V 0.16677 1.48902 30 (A)--V 0.17345 1.37951 31 (A)--V 0.22010 1.62952 32 (A)--V 0.22400 0.98337 33 (A)--V 0.26071 1.33345 34 (A)--V 0.26785 2.35161 35 (A)--V 0.32114 1.90708 36 (A)--V 0.33532 1.81175 37 (A)--V 0.48577 1.90950 38 (A)--V 0.53544 1.92661 39 (A)--V 0.56575 2.12925 40 (A)--V 0.56918 2.14131 41 (A)--V 0.58791 2.06125 42 (A)--V 0.60423 2.56090 43 (A)--V 0.63235 2.52040 44 (A)--V 0.65000 1.81265 45 (A)--V 0.67054 3.14208 46 (A)--V 0.68504 2.41613 47 (A)--V 0.71130 2.17582 48 (A)--V 0.78359 2.76389 49 (A)--V 0.82359 2.57174 50 (A)--V 0.82391 2.69866 51 (A)--V 0.84492 2.53117 52 (A)--V 0.86821 2.67176 53 (A)--V 0.89133 3.06144 54 (A)--V 0.91967 2.85971 55 (A)--V 0.91993 2.62415 56 (A)--V 0.92234 2.77808 57 (A)--V 0.98767 2.49114 58 (A)--V 1.01334 2.76467 59 (A)--V 1.07948 3.10401 60 (A)--V 1.11069 3.09997 61 (A)--V 1.13387 2.64457 62 (A)--V 1.21082 3.01332 63 (A)--V 1.25301 2.24568 64 (A)--V 1.34570 2.42922 65 (A)--V 1.45355 2.68035 66 (A)--V 1.45373 2.68639 67 (A)--V 1.49805 2.66263 68 (A)--V 1.61856 2.87198 69 (A)--V 1.71336 3.07703 70 (A)--V 1.72245 2.84910 71 (A)--V 1.77432 3.11981 72 (A)--V 1.77771 2.86723 73 (A)--V 1.79836 3.25829 74 (A)--V 1.85146 3.28923 75 (A)--V 1.86023 3.16937 76 (A)--V 1.86551 3.33319 77 (A)--V 1.91611 3.11132 78 (A)--V 1.98598 3.30058 79 (A)--V 1.99335 3.30317 80 (A)--V 2.07679 3.46577 81 (A)--V 2.08316 3.35804 82 (A)--V 2.18484 3.73973 83 (A)--V 2.28729 3.58316 84 (A)--V 2.28804 3.98377 85 (A)--V 2.40096 3.77029 86 (A)--V 2.40918 3.96145 87 (A)--V 2.43759 3.89119 88 (A)--V 2.48950 4.04789 89 (A)--V 2.53859 4.15391 90 (A)--V 2.54757 3.93252 91 (A)--V 2.61869 3.99371 92 (A)--V 2.72389 4.86833 93 (A)--V 2.81102 4.23040 94 (A)--V 2.89176 4.70771 95 (A)--V 3.00657 5.15417 96 (A)--V 3.10466 4.83878 97 (A)--V 3.82088 10.45177 98 (A)--V 4.08923 10.16101 99 (A)--V 4.27021 10.42452 100 (A)--V 4.32905 11.49112 101 (A)--V 4.37425 10.22430 102 (A)--V 4.56015 10.43707 Total kinetic energy from orbitals= 3.036854159603D+02 Exact polarizability: 55.015 0.422 43.347 0.000 0.000 35.479 Approx polarizability: 70.163 -0.665 71.035 0.000 0.000 49.821 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019500 -0.000096904 -0.000030877 2 6 0.000053720 0.000033214 -0.000022334 3 6 -0.000047451 0.000034919 0.000034513 4 6 0.000064961 0.000160026 0.000099764 5 8 -0.000048482 -0.000028090 -0.000080992 6 8 -0.000015194 -0.000091647 -0.000021162 7 1 -0.000009359 0.000024670 -0.000016413 8 1 0.000026897 -0.000051849 0.000047342 9 1 -0.000006820 -0.000000870 0.000016408 10 1 -0.000022514 0.000008903 -0.000006014 11 1 0.000005979 0.000008634 -0.000022639 12 1 0.000017763 -0.000001006 0.000002404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160026 RMS 0.000049141 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000019( 1) -0.000097( 13) -0.000031( 25) 2 C 0.000054( 2) 0.000033( 14) -0.000022( 26) 3 C -0.000047( 3) 0.000035( 15) 0.000035( 27) 4 C 0.000065( 4) 0.000160( 16) 0.000100( 28) 5 O -0.000048( 5) -0.000028( 17) -0.000081( 29) 6 O -0.000015( 6) -0.000092( 18) -0.000021( 30) 7 H -0.000009( 7) 0.000025( 19) -0.000016( 31) 8 H 0.000027( 8) -0.000052( 20) 0.000047( 32) 9 H -0.000007( 9) -0.000001( 21) 0.000016( 33) 10 H -0.000023( 10) 0.000009( 22) -0.000006( 34) 11 H 0.000006( 11) 0.000009( 23) -0.000023( 35) 12 H 0.000018( 12) -0.000001( 24) 0.000002( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000160026 RMS 0.000049141 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3052633756 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 232.3052633756 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) = -306.469665491 A.U. after 10 cycles Convg = 0.2973D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 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. Inv2: IOpt= 1 Iter= 1 AM= 6.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 44.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19772 -19.13449 -10.31954 -10.20763 -10.19800 Alpha occ. eigenvalues -- -10.19772 -1.10398 -1.01176 -0.86660 -0.68868 Alpha occ. eigenvalues -- -0.60616 -0.57107 -0.52512 -0.48425 -0.46816 Alpha occ. eigenvalues -- -0.44331 -0.42564 -0.38335 -0.37148 -0.32094 Alpha occ. eigenvalues -- -0.31054 -0.29582 -0.27629 Alpha virt. eigenvalues -- 0.00914 0.07160 0.09787 0.12511 0.14983 Alpha virt. eigenvalues -- 0.17020 0.17632 0.22258 0.22945 0.26431 Alpha virt. eigenvalues -- 0.26773 0.32137 0.33513 0.48839 0.53652 Alpha virt. eigenvalues -- 0.56642 0.57171 0.59089 0.60545 0.63446 Alpha virt. eigenvalues -- 0.65353 0.66868 0.68815 0.71211 0.78147 Alpha virt. eigenvalues -- 0.82189 0.82685 0.84723 0.87010 0.89166 Alpha virt. eigenvalues -- 0.91800 0.92301 0.92608 0.98559 1.01384 Alpha virt. eigenvalues -- 1.07789 1.10964 1.13351 1.20912 1.25589 Alpha virt. eigenvalues -- 1.34769 1.45233 1.45276 1.49797 1.61866 Alpha virt. eigenvalues -- 1.71386 1.71978 1.77344 1.77740 1.79771 Alpha virt. eigenvalues -- 1.85428 1.86251 1.86591 1.91805 1.98639 Alpha virt. eigenvalues -- 1.99350 2.07748 2.08346 2.18612 2.28949 Alpha virt. eigenvalues -- 2.29118 2.40110 2.40861 2.43868 2.49238 Alpha virt. eigenvalues -- 2.53814 2.54996 2.61908 2.72139 2.81316 Alpha virt. eigenvalues -- 2.89048 3.00528 3.10321 3.81741 4.09022 Alpha virt. eigenvalues -- 4.27209 4.32729 4.37829 4.56123 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214443 0.262008 0.262013 0.367494 -0.086492 -0.095915 2 C 0.262008 5.081608 0.285188 -0.019776 0.001593 -0.001170 3 C 0.262013 0.285188 5.081604 -0.019778 0.001593 -0.001171 4 C 0.367494 -0.019776 -0.019778 4.255197 0.278458 0.581174 5 O -0.086492 0.001593 0.001593 0.278458 8.258788 -0.090057 6 O -0.095915 -0.001170 -0.001171 0.581174 -0.090057 8.063460 7 H 0.356490 -0.025955 -0.025954 -0.016944 0.000759 0.003136 8 H 0.011692 -0.000251 -0.000251 -0.008920 0.213641 0.012186 9 H -0.031312 0.382911 -0.021208 -0.003515 0.000248 0.007730 10 H -0.020993 0.379760 -0.024080 0.002214 -0.000022 0.000189 11 H -0.020993 -0.024080 0.379760 0.002214 -0.000022 0.000189 12 H -0.031312 -0.021208 0.382911 -0.003515 0.000248 0.007730 7 8 9 10 11 12 1 C 0.356490 0.011692 -0.031312 -0.020993 -0.020993 -0.031312 2 C -0.025955 -0.000251 0.382911 0.379760 -0.024080 -0.021208 3 C -0.025954 -0.000251 -0.021208 -0.024080 0.379760 0.382911 4 C -0.016944 -0.008920 -0.003515 0.002214 0.002214 -0.003515 5 O 0.000759 0.213641 0.000248 -0.000022 -0.000022 0.000248 6 O 0.003136 0.012186 0.007730 0.000189 0.000189 0.007730 7 H 0.550623 -0.000353 0.002244 -0.004381 -0.004381 0.002244 8 H -0.000353 0.371027 -0.000039 0.000001 0.000001 -0.000039 9 H 0.002244 -0.000039 0.508327 -0.025948 0.002094 -0.005066 10 H -0.004381 0.000001 -0.025948 0.527658 -0.005523 0.002094 11 H -0.004381 0.000001 0.002094 -0.005523 0.527657 -0.025948 12 H 0.002244 -0.000039 -0.005066 0.002094 -0.025948 0.508327 Mulliken atomic charges: 1 1 C -0.187124 2 C -0.300630 3 C -0.300629 4 C 0.585695 5 O -0.578734 6 O -0.487481 7 H 0.162471 8 H 0.401307 9 H 0.183533 10 H 0.169030 11 H 0.169030 12 H 0.183533 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024653 2 C 0.051933 3 C 0.051934 4 C 0.585695 5 O -0.177428 6 O -0.487481 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.226126 2 C 0.082704 3 C 0.082706 4 C 1.165828 5 O -0.705142 6 O -0.723708 7 H 0.001599 8 H 0.275797 9 H 0.021302 10 H 0.001870 11 H 0.001870 12 H 0.021301 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.224527 2 C 0.105875 3 C 0.105877 4 C 1.165828 5 O -0.429345 6 O -0.723708 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 553.9914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7863 Y= -1.3949 Z= 0.0000 Tot= 1.6012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9965 YY= -38.6089 ZZ= -34.2633 XY= 0.6186 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9597 YY= -4.6526 ZZ= -0.3070 XY= 0.6186 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.6966 YYY= -3.3672 ZZZ= 0.0002 XYY= -4.5613 XXY= -1.4821 XXZ= 0.0002 XZZ= 1.5971 YZZ= 1.9777 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -377.9767 YYYY= -144.2236 ZZZZ= -92.4417 XXXY= 9.7684 XXXZ= 0.0013 YYYX= -2.4861 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -105.6481 XXZZ= -84.1511 YYZZ= -37.5469 XXYZ= -0.0003 YYXZ= 0.0000 ZZXY= 0.1686 N-N= 2.323052633756D+02 E-N=-1.180519753442D+03 KE= 3.036887912711D+02 Exact polarizability: 55.250 0.455 43.304 0.000 0.000 35.407 Approx polarizability: 70.497 -0.548 70.902 0.000 0.000 49.753 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001383104 -0.000246622 -0.000001769 2 6 -0.000374648 0.000245255 0.000362511 3 6 -0.000373436 0.000246573 -0.000363044 4 6 -0.003516499 0.000276428 0.000007230 5 8 0.002142343 -0.000911577 -0.000002158 6 8 0.001427066 0.000056905 -0.000002760 7 1 0.000053319 -0.000016291 -0.000000040 8 1 -0.000613209 0.000203463 0.000000027 9 1 -0.000123078 0.000009193 0.000028257 10 1 0.000058960 0.000064022 0.000107932 11 1 0.000059180 0.000063595 -0.000108165 12 1 -0.000123102 0.000009056 -0.000028021 ------------------------------------------------------------------- Cartesian Forces: Max 0.003516499 RMS 0.000799851 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3052633756 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 232.3052633756 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) = -306.468889836 A.U. after 10 cycles Convg = 0.2935D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 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. Inv2: IOpt= 1 Iter= 1 AM= 5.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 44.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19066 -19.13109 -10.31668 -10.21181 -10.20577 Alpha occ. eigenvalues -- -10.20549 -1.09808 -1.00715 -0.87260 -0.68816 Alpha occ. eigenvalues -- -0.61439 -0.57068 -0.52908 -0.48469 -0.46885 Alpha occ. eigenvalues -- -0.43949 -0.42630 -0.38238 -0.37976 -0.31764 Alpha occ. eigenvalues -- -0.31760 -0.29845 -0.27280 Alpha virt. eigenvalues -- 0.01055 0.08407 0.08946 0.11813 0.14033 Alpha virt. eigenvalues -- 0.16339 0.17068 0.21750 0.21860 0.25712 Alpha virt. eigenvalues -- 0.26804 0.32093 0.33553 0.48303 0.53407 Alpha virt. eigenvalues -- 0.56439 0.56731 0.58508 0.60294 0.63028 Alpha virt. eigenvalues -- 0.64659 0.67244 0.68193 0.71025 0.78569 Alpha virt. eigenvalues -- 0.82082 0.82529 0.84264 0.86633 0.89085 Alpha virt. eigenvalues -- 0.91676 0.91869 0.92134 0.99002 1.01294 Alpha virt. eigenvalues -- 1.08115 1.11178 1.13420 1.21255 1.25009 Alpha virt. eigenvalues -- 1.34368 1.45468 1.45481 1.49813 1.61847 Alpha virt. eigenvalues -- 1.71284 1.72504 1.77504 1.77796 1.79892 Alpha virt. eigenvalues -- 1.84872 1.85796 1.86514 1.91420 1.98546 Alpha virt. eigenvalues -- 1.99334 2.07609 2.08286 2.18354 2.28338 Alpha virt. eigenvalues -- 2.28658 2.40074 2.40957 2.43666 2.48657 Alpha virt. eigenvalues -- 2.53908 2.54522 2.61832 2.72638 2.80891 Alpha virt. eigenvalues -- 2.89305 3.00788 3.10612 3.82434 4.08816 Alpha virt. eigenvalues -- 4.26836 4.33080 4.37018 4.55908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.211571 0.262781 0.262788 0.362592 -0.087733 -0.096063 2 C 0.262781 5.089897 0.283795 -0.019639 0.001643 -0.001029 3 C 0.262788 0.283795 5.089893 -0.019642 0.001643 -0.001030 4 C 0.362592 -0.019639 -0.019642 4.244939 0.286022 0.581323 5 O -0.087733 0.001643 0.001643 0.286022 8.243655 -0.089636 6 O -0.096063 -0.001029 -0.001030 0.581323 -0.089636 8.059393 7 H 0.356931 -0.026855 -0.026855 -0.014548 0.000790 0.003102 8 H 0.011302 -0.000243 -0.000243 -0.008881 0.218452 0.011000 9 H -0.030393 0.381474 -0.020773 -0.003143 0.000252 0.008170 10 H -0.021192 0.376858 -0.024793 0.002206 -0.000022 0.000200 11 H -0.021192 -0.024793 0.376858 0.002206 -0.000022 0.000200 12 H -0.030392 -0.020773 0.381474 -0.003143 0.000252 0.008170 7 8 9 10 11 12 1 C 0.356931 0.011302 -0.030393 -0.021192 -0.021192 -0.030392 2 C -0.026855 -0.000243 0.381474 0.376858 -0.024793 -0.020773 3 C -0.026855 -0.000243 -0.020773 -0.024793 0.376858 0.381474 4 C -0.014548 -0.008881 -0.003143 0.002206 0.002206 -0.003143 5 O 0.000790 0.218452 0.000252 -0.000022 -0.000022 0.000252 6 O 0.003102 0.011000 0.008170 0.000200 0.000200 0.008170 7 H 0.547914 -0.000328 0.002245 -0.004422 -0.004422 0.002245 8 H -0.000328 0.355035 -0.000038 0.000001 0.000001 -0.000038 9 H 0.002245 -0.000038 0.508183 -0.026968 0.002203 -0.005026 10 H -0.004422 0.000001 -0.026968 0.546527 -0.006001 0.002203 11 H -0.004422 0.000001 0.002203 -0.006001 0.546526 -0.026968 12 H 0.002245 -0.000038 -0.005026 0.002203 -0.026968 0.508183 Mulliken atomic charges: 1 1 C -0.180998 2 C -0.303116 3 C -0.303115 4 C 0.589707 5 O -0.575299 6 O -0.483800 7 H 0.164205 8 H 0.413981 9 H 0.183814 10 H 0.155403 11 H 0.155404 12 H 0.183815 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016793 2 C 0.036101 3 C 0.036103 4 C 0.589707 5 O -0.161318 6 O -0.483800 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.204305 2 C 0.074467 3 C 0.074469 4 C 1.158283 5 O -0.705323 6 O -0.717732 7 H 0.002590 8 H 0.293420 9 H 0.021712 10 H -0.009646 11 H -0.009645 12 H 0.021712 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.201715 2 C 0.086533 3 C 0.086535 4 C 1.158283 5 O -0.411904 6 O -0.717732 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 554.2267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2577 Y= -1.3908 Z= 0.0000 Tot= 1.4145 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1951 YY= -38.5783 ZZ= -34.4119 XY= 0.5081 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8667 YY= -4.5165 ZZ= -0.3501 XY= 0.5081 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.5436 YYY= -3.3549 ZZZ= 0.0002 XYY= -4.0813 XXY= -1.3815 XXZ= 0.0002 XZZ= 2.2292 YZZ= 2.0352 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -379.3108 YYYY= -144.0555 ZZZZ= -93.0679 XXXY= 8.7765 XXXZ= 0.0012 YYYX= -2.6401 YYYZ= 0.0001 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -105.7957 XXZZ= -85.3759 YYZZ= -37.6691 XXYZ= -0.0003 YYXZ= 0.0001 ZZXY= -0.0500 N-N= 2.323052633756D+02 E-N=-1.180469720357D+03 KE= 3.036820785879D+02 Exact polarizability: 54.810 0.390 43.392 0.000 0.000 35.550 Approx polarizability: 69.873 -0.779 71.175 0.000 0.000 49.892 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001367276 0.000025100 -0.000001673 2 6 0.000371932 -0.000162392 -0.000238809 3 6 0.000373189 -0.000161149 0.000238228 4 6 0.003440979 0.000104550 0.000007284 5 8 -0.002011170 0.000745695 -0.000002220 6 8 -0.001460307 -0.000219654 -0.000002781 7 1 0.000004490 0.000039148 -0.000000035 8 1 0.000505917 -0.000226438 0.000000020 9 1 0.000107400 0.000001202 -0.000056761 10 1 -0.000036381 -0.000073348 -0.000147249 11 1 -0.000036151 -0.000073766 0.000147007 12 1 0.000107378 0.000001053 0.000056988 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440979 RMS 0.000769953 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3052633756 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 232.3052633756 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) = -306.470292300 A.U. after 10 cycles Convg = 0.2224D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 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. Inv2: IOpt= 1 Iter= 1 AM= 4.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 44.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19360 -19.13376 -10.31856 -10.20866 -10.20175 Alpha occ. eigenvalues -- -10.20147 -1.10096 -1.01001 -0.86916 -0.68780 Alpha occ. eigenvalues -- -0.61018 -0.57023 -0.52657 -0.48405 -0.46911 Alpha occ. eigenvalues -- -0.44141 -0.42556 -0.38281 -0.37564 -0.31886 Alpha occ. eigenvalues -- -0.31381 -0.29738 -0.27557 Alpha virt. eigenvalues -- 0.00955 0.07832 0.09615 0.11971 0.14524 Alpha virt. eigenvalues -- 0.16688 0.17623 0.22099 0.22361 0.26085 Alpha virt. eigenvalues -- 0.26795 0.32140 0.33498 0.48585 0.53520 Alpha virt. eigenvalues -- 0.56627 0.56983 0.58786 0.60476 0.63351 Alpha virt. eigenvalues -- 0.65023 0.66993 0.68547 0.71169 0.78448 Alpha virt. eigenvalues -- 0.82202 0.82413 0.84392 0.87046 0.89070 Alpha virt. eigenvalues -- 0.91904 0.92111 0.92332 0.98908 1.01265 Alpha virt. eigenvalues -- 1.07866 1.10919 1.13377 1.21221 1.25313 Alpha virt. eigenvalues -- 1.34606 1.45340 1.45378 1.49824 1.61863 Alpha virt. eigenvalues -- 1.71357 1.72339 1.77448 1.77706 1.79771 Alpha virt. eigenvalues -- 1.85168 1.86046 1.86533 1.91583 1.98551 Alpha virt. eigenvalues -- 1.99344 2.07686 2.08347 2.18520 2.28738 Alpha virt. eigenvalues -- 2.28821 2.40099 2.40988 2.43810 2.48964 Alpha virt. eigenvalues -- 2.53888 2.54768 2.61816 2.72451 2.81124 Alpha virt. eigenvalues -- 2.89120 3.00561 3.10442 3.82126 4.08923 Alpha virt. eigenvalues -- 4.27018 4.32843 4.37433 4.56083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206303 0.262752 0.262758 0.367234 -0.086512 -0.096437 2 C 0.262752 5.087368 0.283802 -0.019788 0.001619 -0.001131 3 C 0.262758 0.283802 5.087364 -0.019790 0.001619 -0.001132 4 C 0.367234 -0.019788 -0.019790 4.247084 0.285210 0.579706 5 O -0.086512 0.001619 0.001619 0.285210 8.242304 -0.089789 6 O -0.096437 -0.001131 -0.001132 0.579706 -0.089789 8.071239 7 H 0.358783 -0.025992 -0.025991 -0.015343 0.000646 0.003065 8 H 0.011497 -0.000249 -0.000249 -0.008887 0.215855 0.011441 9 H -0.031044 0.380976 -0.021416 -0.003499 0.000252 0.008076 10 H -0.020552 0.378890 -0.023959 0.002148 -0.000021 0.000193 11 H -0.020552 -0.023959 0.378890 0.002148 -0.000021 0.000193 12 H -0.031044 -0.021417 0.380975 -0.003500 0.000252 0.008076 7 8 9 10 11 12 1 C 0.358783 0.011497 -0.031044 -0.020552 -0.020552 -0.031044 2 C -0.025992 -0.000249 0.380976 0.378890 -0.023959 -0.021417 3 C -0.025991 -0.000249 -0.021416 -0.023959 0.378890 0.380975 4 C -0.015343 -0.008887 -0.003499 0.002148 0.002148 -0.003500 5 O 0.000646 0.215855 0.000252 -0.000021 -0.000021 0.000252 6 O 0.003065 0.011441 0.008076 0.000193 0.000193 0.008076 7 H 0.536660 -0.000326 0.002226 -0.004244 -0.004244 0.002226 8 H -0.000326 0.364415 -0.000039 0.000001 0.000001 -0.000039 9 H 0.002226 -0.000039 0.517617 -0.026731 0.002174 -0.005249 10 H -0.004244 0.000001 -0.026731 0.530704 -0.005669 0.002174 11 H -0.004244 0.000001 0.002174 -0.005669 0.530703 -0.026730 12 H 0.002226 -0.000039 -0.005249 0.002174 -0.026730 0.517617 Mulliken atomic charges: 1 1 C -0.183186 2 C -0.302871 3 C -0.302870 4 C 0.587276 5 O -0.571412 6 O -0.493499 7 H 0.172534 8 H 0.406580 9 H 0.176658 10 H 0.167065 11 H 0.167066 12 H 0.176659 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010651 2 C 0.040852 3 C 0.040854 4 C 0.587276 5 O -0.164832 6 O -0.493499 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.216405 2 C 0.077868 3 C 0.077870 4 C 1.165557 5 O -0.699965 6 O -0.730112 7 H 0.009288 8 H 0.283651 9 H 0.016599 10 H -0.000475 11 H -0.000475 12 H 0.016599 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.207117 2 C 0.093991 3 C 0.093994 4 C 1.165557 5 O -0.416313 6 O -0.730112 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 554.0735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5234 Y= -1.6009 Z= 0.0000 Tot= 1.6843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0367 YY= -38.5865 ZZ= -34.3559 XY= 0.6123 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9563 YY= -4.5935 ZZ= -0.3629 XY= 0.6123 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.5423 YYY= -3.9946 ZZZ= 0.0002 XYY= -4.3613 XXY= -1.9159 XXZ= 0.0002 XZZ= 1.9114 YZZ= 1.8093 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.0117 YYYY= -143.9829 ZZZZ= -92.8330 XXXY= 9.5868 XXXZ= 0.0012 YYYX= -2.4895 YYYZ= 0.0001 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -105.6463 XXZZ= -84.6553 YYZZ= -37.6723 XXYZ= -0.0003 YYXZ= 0.0000 ZZXY= 0.2780 N-N= 2.323052633756D+02 E-N=-1.180500190703D+03 KE= 3.036850069427D+02 Exact polarizability: 55.050 0.378 43.304 0.000 0.000 35.497 Approx polarizability: 70.265 -0.744 70.901 0.000 0.000 49.847 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037565 -0.000168187 -0.000001728 2 6 -0.000066158 -0.000077610 -0.000032705 3 6 -0.000064916 -0.000076331 0.000032144 4 6 0.000285872 -0.002361962 0.000007264 5 8 -0.000916354 0.001141265 -0.000002216 6 8 0.000301547 0.001859492 -0.000002741 7 1 -0.000002429 0.000125024 -0.000000031 8 1 0.000023997 -0.000417058 0.000000026 9 1 0.000076441 0.000021261 -0.000077747 10 1 0.000123893 -0.000033292 0.000007048 11 1 0.000124122 -0.000033713 -0.000007291 12 1 0.000076420 0.000021111 0.000077977 ------------------------------------------------------------------- Cartesian Forces: Max 0.002361962 RMS 0.000568909 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3052633756 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 232.3052633756 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) = -306.468221349 A.U. after 10 cycles Convg = 0.2232D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 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. Inv2: IOpt= 1 Iter= 1 AM= 4.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 44.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19478 -19.13184 -10.31767 -10.21076 -10.20200 Alpha occ. eigenvalues -- -10.20172 -1.10109 -1.00891 -0.87000 -0.68894 Alpha occ. eigenvalues -- -0.61036 -0.57147 -0.52760 -0.48406 -0.46883 Alpha occ. eigenvalues -- -0.44135 -0.42616 -0.38319 -0.37558 -0.31936 Alpha occ. eigenvalues -- -0.31437 -0.29726 -0.27355 Alpha virt. eigenvalues -- 0.01016 0.07819 0.09063 0.12341 0.14498 Alpha virt. eigenvalues -- 0.16656 0.17062 0.21930 0.22449 0.26063 Alpha virt. eigenvalues -- 0.26775 0.32087 0.33568 0.48568 0.53566 Alpha virt. eigenvalues -- 0.56520 0.56849 0.58794 0.60371 0.63118 Alpha virt. eigenvalues -- 0.64979 0.67114 0.68462 0.71090 0.78268 Alpha virt. eigenvalues -- 0.82366 0.82494 0.84604 0.86595 0.89192 Alpha virt. eigenvalues -- 0.91845 0.92068 0.92139 0.98628 1.01398 Alpha virt. eigenvalues -- 1.08035 1.11215 1.13400 1.20944 1.25287 Alpha virt. eigenvalues -- 1.34533 1.45368 1.45370 1.49786 1.61848 Alpha virt. eigenvalues -- 1.71314 1.72149 1.77416 1.77834 1.79898 Alpha virt. eigenvalues -- 1.85123 1.85998 1.86567 1.91639 1.98642 Alpha virt. eigenvalues -- 1.99326 2.07670 2.08283 2.18448 2.28720 Alpha virt. eigenvalues -- 2.28786 2.40093 2.40848 2.43707 2.48935 Alpha virt. eigenvalues -- 2.53829 2.54745 2.61922 2.72326 2.81080 Alpha virt. eigenvalues -- 2.89229 3.00755 3.10489 3.82049 4.08921 Alpha virt. eigenvalues -- 4.27023 4.32966 4.37415 4.55946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219361 0.262201 0.262207 0.363050 -0.087760 -0.095526 2 C 0.262201 5.083932 0.285223 -0.019630 0.001617 -0.001071 3 C 0.262207 0.285223 5.083929 -0.019632 0.001616 -0.001071 4 C 0.363050 -0.019630 -0.019632 4.252798 0.279328 0.582793 5 O -0.087760 0.001617 0.001616 0.279328 8.260017 -0.089889 6 O -0.095526 -0.001071 -0.001071 0.582793 -0.089889 8.051605 7 H 0.354420 -0.026821 -0.026821 -0.016146 0.000904 0.003173 8 H 0.011498 -0.000245 -0.000245 -0.008922 0.216412 0.011718 9 H -0.030642 0.383296 -0.020560 -0.003173 0.000248 0.007820 10 H -0.021638 0.377822 -0.024923 0.002274 -0.000022 0.000196 11 H -0.021638 -0.024923 0.377822 0.002274 -0.000022 0.000196 12 H -0.030642 -0.020560 0.383295 -0.003173 0.000248 0.007820 7 8 9 10 11 12 1 C 0.354420 0.011498 -0.030642 -0.021638 -0.021638 -0.030642 2 C -0.026821 -0.000245 0.383296 0.377822 -0.024923 -0.020560 3 C -0.026821 -0.000245 -0.020560 -0.024923 0.377822 0.383295 4 C -0.016146 -0.008922 -0.003173 0.002274 0.002274 -0.003173 5 O 0.000904 0.216412 0.000248 -0.000022 -0.000022 0.000248 6 O 0.003173 0.011718 0.007820 0.000196 0.000196 0.007820 7 H 0.562237 -0.000355 0.002262 -0.004564 -0.004564 0.002262 8 H -0.000355 0.361378 -0.000038 0.000001 0.000001 -0.000038 9 H 0.002262 -0.000038 0.499079 -0.026185 0.002122 -0.004853 10 H -0.004564 0.000001 -0.026185 0.543375 -0.005850 0.002122 11 H -0.004564 0.000001 0.002122 -0.005850 0.543374 -0.026185 12 H 0.002262 -0.000038 -0.004853 0.002122 -0.026185 0.499079 Mulliken atomic charges: 1 1 C -0.184893 2 C -0.300840 3 C -0.300840 4 C 0.588158 5 O -0.582696 6 O -0.477766 7 H 0.154013 8 H 0.408835 9 H 0.190623 10 H 0.157391 11 H 0.157392 12 H 0.190623 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.030881 2 C 0.047174 3 C 0.047175 4 C 0.588158 5 O -0.173862 6 O -0.477766 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.213928 2 C 0.079308 3 C 0.079309 4 C 1.158712 5 O -0.710770 6 O -0.711281 7 H -0.005232 8 H 0.285785 9 H 0.026337 10 H -0.007287 11 H -0.007287 12 H 0.026336 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.219161 2 C 0.098357 3 C 0.098358 4 C 1.158712 5 O -0.424985 6 O -0.711281 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 554.1433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5193 Y= -1.1845 Z= 0.0000 Tot= 1.2933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1512 YY= -38.6023 ZZ= -34.3194 XY= 0.5153 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8731 YY= -4.5780 ZZ= -0.2951 XY= 0.5153 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.7070 YYY= -2.7250 ZZZ= 0.0002 XYY= -4.2798 XXY= -0.9485 XXZ= 0.0002 XZZ= 1.9157 YZZ= 2.2026 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -379.2229 YYYY= -144.3085 ZZZZ= -92.6776 XXXY= 8.9619 XXXZ= 0.0013 YYYX= -2.6357 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -105.7967 XXZZ= -84.8683 YYZZ= -37.5455 XXYZ= -0.0003 YYXZ= 0.0001 ZZXY= -0.1571 N-N= 2.323052633756D+02 E-N=-1.180489287736D+03 KE= 3.036857941920D+02 Exact polarizability: 54.984 0.465 43.394 0.000 0.000 35.459 Approx polarizability: 70.064 -0.586 71.175 0.000 0.000 49.796 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063011 -0.000025637 -0.000001714 2 6 0.000082617 0.000139914 0.000154422 3 6 0.000083844 0.000141197 -0.000154975 4 6 -0.000346338 0.002743547 0.000007251 5 8 0.001059546 -0.001294989 -0.000002161 6 8 -0.000339187 -0.002013003 -0.000002800 7 1 0.000059482 -0.000129086 -0.000000044 8 1 -0.000166941 0.000378563 0.000000020 9 1 -0.000095679 0.000003773 0.000043772 10 1 -0.000089424 0.000026254 -0.000043645 11 1 -0.000089205 0.000025830 0.000043412 12 1 -0.000095704 0.000003636 -0.000043538 ------------------------------------------------------------------- Cartesian Forces: Max 0.002743547 RMS 0.000644516 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3052633756 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 232.3052633756 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) = -306.469242782 A.U. after 8 cycles Convg = 0.4866D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 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. Inv2: IOpt= 1 Iter= 1 AM= 4.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 44.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19419 -19.13279 -10.31812 -10.20971 -10.20291 Alpha occ. eigenvalues -- -10.20056 -1.10102 -1.00946 -0.86958 -0.68837 Alpha occ. eigenvalues -- -0.61029 -0.57083 -0.52708 -0.48401 -0.46898 Alpha occ. eigenvalues -- -0.44137 -0.42589 -0.38309 -0.37550 -0.31910 Alpha occ. eigenvalues -- -0.31409 -0.29733 -0.27456 Alpha virt. eigenvalues -- 0.00986 0.07825 0.09334 0.12137 0.14527 Alpha virt. eigenvalues -- 0.16672 0.17352 0.21989 0.22429 0.26070 Alpha virt. eigenvalues -- 0.26788 0.32114 0.33531 0.48575 0.53541 Alpha virt. eigenvalues -- 0.56573 0.56919 0.58793 0.60425 0.63232 Alpha virt. eigenvalues -- 0.65004 0.67053 0.68506 0.71131 0.78359 Alpha virt. eigenvalues -- 0.82309 0.82429 0.84499 0.86819 0.89133 Alpha virt. eigenvalues -- 0.91898 0.91974 0.92324 0.98767 1.01336 Alpha virt. eigenvalues -- 1.07948 1.11070 1.13387 1.21081 1.25301 Alpha virt. eigenvalues -- 1.34570 1.45355 1.45374 1.49805 1.61855 Alpha virt. eigenvalues -- 1.71335 1.72245 1.77432 1.77770 1.79836 Alpha virt. eigenvalues -- 1.85145 1.86022 1.86550 1.91611 1.98597 Alpha virt. eigenvalues -- 1.99335 2.07678 2.08315 2.18483 2.28716 Alpha virt. eigenvalues -- 2.28816 2.40096 2.40918 2.43758 2.48950 Alpha virt. eigenvalues -- 2.53858 2.54756 2.61869 2.72389 2.81102 Alpha virt. eigenvalues -- 2.89176 3.00657 3.10466 3.82088 4.08922 Alpha virt. eigenvalues -- 4.27019 4.32904 4.37425 4.56015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212794 0.263610 0.261267 0.365149 -0.087127 -0.095979 2 C 0.263610 5.079377 0.284382 -0.019969 0.001611 -0.001032 3 C 0.261267 0.284382 5.092279 -0.019446 0.001624 -0.001172 4 C 0.365149 -0.019969 -0.019446 4.249928 0.282259 0.581251 5 O -0.087127 0.001611 0.001624 0.282259 8.251164 -0.089839 6 O -0.095979 -0.001032 -0.001172 0.581251 -0.089839 8.061422 7 H 0.356722 -0.025952 -0.026865 -0.015742 0.000773 0.003119 8 H 0.011496 -0.000245 -0.000249 -0.008905 0.216138 0.011581 9 H -0.031070 0.383644 -0.021209 -0.003224 0.000245 0.007794 10 H -0.021183 0.379828 -0.024677 0.002179 -0.000022 0.000191 11 H -0.020998 -0.024194 0.376840 0.002242 -0.000022 0.000198 12 H -0.030613 -0.020764 0.380667 -0.003440 0.000255 0.008102 7 8 9 10 11 12 1 C 0.356722 0.011496 -0.031070 -0.021183 -0.020998 -0.030613 2 C -0.025952 -0.000245 0.383644 0.379828 -0.024194 -0.020764 3 C -0.026865 -0.000249 -0.021209 -0.024677 0.376840 0.380667 4 C -0.015742 -0.008905 -0.003224 0.002179 0.002242 -0.003440 5 O 0.000773 0.216138 0.000245 -0.000022 -0.000022 0.000255 6 O 0.003119 0.011581 0.007794 0.000191 0.000198 0.008102 7 H 0.549266 -0.000340 0.002193 -0.004339 -0.004464 0.002296 8 H -0.000340 0.362892 -0.000038 0.000001 0.000001 -0.000039 9 H 0.002193 -0.000038 0.501128 -0.025369 0.002149 -0.005048 10 H -0.004339 0.000001 -0.025369 0.529332 -0.005759 0.002147 11 H -0.004464 0.000001 0.002149 -0.005759 0.544808 -0.027570 12 H 0.002296 -0.000039 -0.005048 0.002147 -0.027570 0.515509 Mulliken atomic charges: 1 1 C -0.184069 2 C -0.300295 3 C -0.303443 4 C 0.587719 5 O -0.577061 6 O -0.485636 7 H 0.163334 8 H 0.407708 9 H 0.188805 10 H 0.167671 11 H 0.156769 12 H 0.178498 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020736 2 C 0.056180 3 C 0.031825 4 C 0.587719 5 O -0.169353 6 O -0.485636 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.215210 2 C 0.081469 3 C 0.075690 4 C 1.162161 5 O -0.705386 6 O -0.720713 7 H 0.002086 8 H 0.284721 9 H 0.025699 10 H 0.001248 11 H -0.009029 12 H 0.017264 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.213124 2 C 0.108416 3 C 0.083925 4 C 1.162161 5 O -0.420665 6 O -0.720713 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 554.1084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5213 Y= -1.3928 Z= -0.1704 Tot= 1.4969 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0944 YY= -38.5937 ZZ= -34.3379 XY= 0.5637 XZ= 0.1809 YZ= -0.0100 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9143 YY= -4.5850 ZZ= -0.3293 XY= 0.5637 XZ= 0.1809 YZ= -0.0100 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.6259 YYY= -3.3612 ZZZ= -0.4636 XYY= -4.3208 XXY= -1.4320 XXZ= -0.5570 XZZ= 1.9141 YZZ= 2.0061 YYZ= -0.1745 XYZ= -0.0092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.6213 YYYY= -144.1399 ZZZZ= -92.7573 XXXY= 9.2739 XXXZ= 1.0373 YYYX= -2.5622 YYYZ= -0.0593 ZZZX= 0.6914 ZZZY= -0.0334 XXYY= -105.7212 XXZZ= -84.7635 YYZZ= -37.6086 XXYZ= 0.0890 YYXZ= 0.1699 ZZXY= 0.0600 N-N= 2.323052633756D+02 E-N=-1.180494759788D+03 KE= 3.036853988132D+02 Exact polarizability: 55.017 0.422 43.348 -0.071 0.019 35.478 Approx polarizability: 70.164 -0.665 71.036 -0.062 0.019 49.823 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013034 -0.000102929 -0.000085602 2 6 0.000028092 -0.000045592 0.000087649 3 6 -0.000002339 0.000109028 -0.000015049 4 6 -0.000029349 0.000196526 -0.000549634 5 8 0.000070288 -0.000068695 0.000701633 6 8 -0.000019747 -0.000091905 0.000703168 7 1 0.000027855 0.000012311 -0.000163246 8 1 -0.000072376 -0.000020678 -0.000656557 9 1 -0.000004471 -0.000111435 -0.000035020 10 1 0.000157499 0.000076902 -0.000018785 11 1 -0.000127102 -0.000081133 0.000026781 12 1 -0.000015317 0.000127600 0.000004662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703168 RMS 0.000231937 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3052633756 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 232.3052633756 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) = -306.469242763 A.U. after 8 cycles Convg = 0.4936D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 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. Inv2: IOpt= 1 Iter= 1 AM= 6.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 44.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19419 -19.13279 -10.31812 -10.20971 -10.20291 Alpha occ. eigenvalues -- -10.20056 -1.10102 -1.00946 -0.86958 -0.68837 Alpha occ. eigenvalues -- -0.61029 -0.57083 -0.52708 -0.48401 -0.46898 Alpha occ. eigenvalues -- -0.44137 -0.42589 -0.38309 -0.37550 -0.31910 Alpha occ. eigenvalues -- -0.31409 -0.29733 -0.27456 Alpha virt. eigenvalues -- 0.00986 0.07825 0.09334 0.12138 0.14527 Alpha virt. eigenvalues -- 0.16672 0.17352 0.21989 0.22429 0.26070 Alpha virt. eigenvalues -- 0.26788 0.32114 0.33531 0.48575 0.53541 Alpha virt. eigenvalues -- 0.56573 0.56919 0.58793 0.60425 0.63232 Alpha virt. eigenvalues -- 0.65004 0.67053 0.68506 0.71131 0.78359 Alpha virt. eigenvalues -- 0.82309 0.82430 0.84499 0.86819 0.89133 Alpha virt. eigenvalues -- 0.91898 0.91974 0.92325 0.98767 1.01336 Alpha virt. eigenvalues -- 1.07948 1.11070 1.13387 1.21081 1.25301 Alpha virt. eigenvalues -- 1.34570 1.45355 1.45374 1.49805 1.61855 Alpha virt. eigenvalues -- 1.71335 1.72245 1.77432 1.77770 1.79836 Alpha virt. eigenvalues -- 1.85145 1.86022 1.86550 1.91611 1.98597 Alpha virt. eigenvalues -- 1.99335 2.07678 2.08315 2.18483 2.28716 Alpha virt. eigenvalues -- 2.28816 2.40096 2.40918 2.43758 2.48950 Alpha virt. eigenvalues -- 2.53858 2.54756 2.61869 2.72389 2.81102 Alpha virt. eigenvalues -- 2.89176 3.00657 3.10466 3.82088 4.08922 Alpha virt. eigenvalues -- 4.27019 4.32904 4.37425 4.56015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212795 0.261261 0.263616 0.365149 -0.087127 -0.095979 2 C 0.261261 5.092283 0.284382 -0.019443 0.001625 -0.001171 3 C 0.263616 0.284382 5.079373 -0.019971 0.001611 -0.001032 4 C 0.365149 -0.019443 -0.019971 4.249929 0.282259 0.581251 5 O -0.087127 0.001625 0.001611 0.282259 8.251164 -0.089839 6 O -0.095979 -0.001171 -0.001032 0.581251 -0.089839 8.061421 7 H 0.356722 -0.026866 -0.025951 -0.015743 0.000773 0.003119 8 H 0.011496 -0.000249 -0.000245 -0.008905 0.216138 0.011581 9 H -0.030613 0.380668 -0.020764 -0.003440 0.000255 0.008102 10 H -0.020998 0.376840 -0.024195 0.002241 -0.000022 0.000198 11 H -0.021183 -0.024677 0.379828 0.002179 -0.000022 0.000191 12 H -0.031070 -0.021209 0.383644 -0.003225 0.000245 0.007794 7 8 9 10 11 12 1 C 0.356722 0.011496 -0.030613 -0.020998 -0.021183 -0.031070 2 C -0.026866 -0.000249 0.380668 0.376840 -0.024677 -0.021209 3 C -0.025951 -0.000245 -0.020764 -0.024195 0.379828 0.383644 4 C -0.015743 -0.008905 -0.003440 0.002241 0.002179 -0.003225 5 O 0.000773 0.216138 0.000255 -0.000022 -0.000022 0.000245 6 O 0.003119 0.011581 0.008102 0.000198 0.000191 0.007794 7 H 0.549267 -0.000340 0.002296 -0.004464 -0.004339 0.002193 8 H -0.000340 0.362892 -0.000039 0.000001 0.000001 -0.000038 9 H 0.002296 -0.000039 0.515509 -0.027570 0.002147 -0.005048 10 H -0.004464 0.000001 -0.027570 0.544809 -0.005759 0.002149 11 H -0.004339 0.000001 0.002147 -0.005759 0.529331 -0.025369 12 H 0.002193 -0.000038 -0.005048 0.002149 -0.025369 0.501128 Mulliken atomic charges: 1 1 C -0.184069 2 C -0.303443 3 C -0.300295 4 C 0.587718 5 O -0.577061 6 O -0.485636 7 H 0.163333 8 H 0.407708 9 H 0.178498 10 H 0.156769 11 H 0.167671 12 H 0.188806 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020736 2 C 0.031824 3 C 0.056182 4 C 0.587718 5 O -0.169352 6 O -0.485636 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.215210 2 C 0.075689 3 C 0.081471 4 C 1.162161 5 O -0.705386 6 O -0.720713 7 H 0.002086 8 H 0.284721 9 H 0.017264 10 H -0.009030 11 H 0.001249 12 H 0.025699 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.213125 2 C 0.083923 3 C 0.108418 4 C 1.162161 5 O -0.420665 6 O -0.720713 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 554.1084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5213 Y= -1.3928 Z= 0.1704 Tot= 1.4969 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0944 YY= -38.5937 ZZ= -34.3379 XY= 0.5638 XZ= -0.1808 YZ= 0.0100 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9143 YY= -4.5850 ZZ= -0.3293 XY= 0.5638 XZ= -0.1808 YZ= 0.0100 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.6259 YYY= -3.3612 ZZZ= 0.4640 XYY= -4.3208 XXY= -1.4320 XXZ= 0.5575 XZZ= 1.9141 YZZ= 2.0061 YYZ= 0.1743 XYZ= 0.0092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.6214 YYYY= -144.1399 ZZZZ= -92.7573 XXXY= 9.2739 XXXZ= -1.0348 YYYX= -2.5622 YYYZ= 0.0594 ZZZX= -0.6916 ZZZY= 0.0335 XXYY= -105.7212 XXZZ= -84.7635 YYZZ= -37.6086 XXYZ= -0.0897 YYXZ= -0.1698 ZZXY= 0.0600 N-N= 2.323052633756D+02 E-N=-1.180494760415D+03 KE= 3.036853989107D+02 Exact polarizability: 55.017 0.422 43.348 0.072 -0.019 35.478 Approx polarizability: 70.164 -0.665 71.036 0.063 -0.018 49.823 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013005 -0.000102936 0.000082160 2 6 -0.000003584 0.000107761 0.000014507 3 6 0.000029316 -0.000044299 -0.000088222 4 6 -0.000029326 0.000196495 0.000564148 5 8 0.000070285 -0.000068689 -0.000706010 6 8 -0.000019756 -0.000091880 -0.000708709 7 1 0.000027862 0.000012298 0.000163171 8 1 -0.000072383 -0.000020687 0.000656604 9 1 -0.000015299 0.000127742 -0.000004421 10 1 -0.000127331 -0.000080709 -0.000027018 11 1 0.000157720 0.000076481 0.000018546 12 1 -0.000004499 -0.000111578 0.000035243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708709 RMS 0.000233693 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.1045730443D-04 Isotropic polarizability= 44.62 Bohr**3. 1 2 3 1 0.550210D+02 2 0.421656D+00 0.433478D+02 3 0.100888D-03 0.628604D-04 0.354776D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 6.9442621829D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 13 D= 5.9067399479D-04 Max difference in off-diagonal hyperpolarizabilities= 2.9994378140D-03 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 0.116482D+03 K= 2 block: 1 2 1 0.173432D+02 2 -0.231834D+02 -0.239181D+02 K= 3 block: 1 2 3 1 -0.145738D-02 2 0.851082D-03 -0.147609D-02 3 -0.378474D+02 0.100182D+02 0.122461D-02 Full mass-weighted force constant matrix: Low frequencies --- -8.1411 -7.3110 -0.0012 -0.0009 -0.0006 15.9873 Low frequencies --- 85.7076 242.5961 258.1182 Diagonal vibrational polarizability: 13.5823665 4.3538755 14.1056277 Diagonal vibrational hyperpolarizability: -38.2955607 -5.5167098 0.0024199 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 -- 85.6782 242.5953 258.1152 Red. masses -- 3.7035 4.2869 2.5708 Frc consts -- 0.0160 0.1486 0.1009 IR Inten -- 1.4582 2.2232 0.4504 Raman Activ -- 0.5420 0.3079 1.2490 Depolar (P) -- 0.7500 0.2310 0.7500 Depolar (U) -- 0.8571 0.3753 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.18 0.02 0.17 0.00 0.00 0.00 0.19 2 6 -0.05 0.17 0.08 -0.15 -0.14 0.00 0.17 0.09 0.01 3 6 0.05 -0.17 0.08 -0.15 -0.14 0.00 -0.17 -0.09 0.01 4 6 0.00 0.00 -0.07 0.06 0.14 0.00 0.00 0.00 0.07 5 8 0.00 0.00 0.24 -0.10 -0.08 0.00 0.00 0.00 -0.06 6 8 0.00 0.00 -0.20 0.31 0.11 0.00 0.00 0.00 -0.13 7 1 0.00 0.00 -0.39 0.16 0.17 0.00 0.00 0.00 0.11 8 1 0.00 0.00 0.31 0.02 -0.25 0.00 0.00 0.00 -0.32 9 1 -0.08 0.29 0.28 -0.44 -0.06 0.01 0.35 0.16 0.21 10 1 -0.10 0.30 -0.02 0.06 -0.34 -0.02 0.27 0.21 -0.26 11 1 0.10 -0.30 -0.02 0.06 -0.34 0.02 -0.27 -0.21 -0.26 12 1 0.08 -0.29 0.28 -0.44 -0.06 -0.01 -0.35 -0.16 0.21 4 5 6 A A A Frequencies -- 438.6496 619.3397 630.3995 Red. masses -- 5.5107 3.7307 1.2139 Frc consts -- 0.6247 0.8431 0.2842 IR Inten -- 21.9986 21.1935 84.9059 Raman Activ -- 1.9031 3.6814 2.7756 Depolar (P) -- 0.3643 0.6003 0.7500 Depolar (U) -- 0.5341 0.7502 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 0.00 0.11 0.21 0.00 0.00 0.00 -0.03 2 6 0.24 -0.05 -0.02 -0.03 0.02 0.01 -0.04 0.02 -0.02 3 6 0.24 -0.05 0.02 -0.03 0.02 -0.01 0.04 -0.02 -0.02 4 6 -0.09 0.16 0.00 0.14 0.00 0.00 0.00 0.00 0.10 5 8 -0.36 -0.12 0.00 0.11 -0.20 0.00 0.00 0.00 0.06 6 8 -0.09 0.16 0.00 -0.26 0.04 0.00 0.00 0.00 0.00 7 1 0.32 -0.02 0.00 -0.01 0.20 0.00 0.00 0.00 -0.12 8 1 -0.09 -0.51 0.00 0.30 -0.48 0.00 0.00 0.00 -0.96 9 1 0.31 -0.09 -0.04 -0.32 0.13 0.08 -0.12 0.02 -0.05 10 1 0.18 -0.02 0.01 0.22 -0.18 -0.07 -0.02 -0.05 0.03 11 1 0.18 -0.02 -0.01 0.22 -0.18 0.07 0.02 0.05 0.03 12 1 0.31 -0.09 0.04 -0.32 0.13 -0.08 0.12 -0.02 -0.05 7 8 9 A A A Frequencies -- 771.3077 781.6734 826.4914 Red. masses -- 3.2317 1.4774 1.4180 Frc consts -- 1.1328 0.5319 0.5707 IR Inten -- 50.2155 0.7519 5.3486 Raman Activ -- 1.9551 9.9437 4.9458 Depolar (P) -- 0.7500 0.4022 0.2648 Depolar (U) -- 0.8571 0.5737 0.4187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 -0.10 0.00 -0.02 -0.11 0.00 2 6 -0.06 0.06 -0.04 -0.04 0.02 0.03 -0.05 -0.02 0.02 3 6 0.06 -0.06 -0.04 -0.04 0.02 -0.03 -0.05 -0.02 -0.02 4 6 0.00 0.00 0.38 0.05 0.06 0.00 0.04 0.05 0.00 5 8 0.00 0.00 -0.12 0.05 -0.06 0.00 0.03 -0.03 0.00 6 8 0.00 0.00 -0.12 -0.01 0.09 0.00 0.01 0.08 0.00 7 1 0.00 0.00 -0.30 0.11 -0.10 0.00 0.00 -0.12 0.00 8 1 0.00 0.00 0.61 0.16 -0.23 0.00 0.14 -0.19 0.00 9 1 -0.32 0.07 -0.14 0.08 -0.19 -0.30 0.17 0.14 0.43 10 1 0.07 -0.18 0.08 -0.37 0.07 0.39 -0.04 0.28 -0.37 11 1 -0.07 0.18 0.08 -0.37 0.07 -0.39 -0.04 0.28 0.37 12 1 0.32 -0.07 -0.14 0.08 -0.19 0.30 0.17 0.14 -0.43 10 11 12 A A A Frequencies -- 838.1037 926.0290 957.3200 Red. masses -- 1.8125 2.5768 3.9713 Frc consts -- 0.7501 1.3019 2.1444 IR Inten -- 7.6617 2.3669 37.1864 Raman Activ -- 10.9129 6.0628 9.7194 Depolar (P) -- 0.7500 0.7500 0.7170 Depolar (U) -- 0.8571 0.8571 0.8352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.26 0.31 -0.08 0.00 2 6 -0.15 0.04 -0.08 -0.07 0.11 -0.06 -0.06 0.07 0.25 3 6 0.15 -0.04 -0.08 0.07 -0.11 -0.06 -0.06 0.07 -0.25 4 6 0.00 0.00 0.02 0.00 0.00 -0.18 -0.02 -0.06 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.03 -0.10 0.05 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.08 0.00 7 1 0.00 0.00 0.63 0.00 0.00 -0.45 0.40 -0.07 0.00 8 1 0.00 0.00 0.03 0.00 0.00 0.05 -0.17 0.15 0.00 9 1 0.16 0.04 0.05 -0.34 0.11 -0.17 -0.27 0.16 0.32 10 1 -0.34 0.30 -0.15 0.28 -0.30 0.00 0.02 -0.01 0.25 11 1 0.34 -0.30 -0.15 -0.28 0.30 0.00 0.02 -0.01 -0.25 12 1 -0.16 -0.04 0.05 0.34 -0.11 -0.17 -0.27 0.16 -0.32 13 14 15 A A A Frequencies -- 1076.4107 1101.3238 1122.6301 Red. masses -- 1.2553 1.3376 1.3735 Frc consts -- 0.8570 0.9559 1.0199 IR Inten -- 8.7186 3.5091 21.0615 Raman Activ -- 3.2235 0.3516 4.5652 Depolar (P) -- 0.1580 0.7500 0.7471 Depolar (U) -- 0.2728 0.8571 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.00 0.00 0.05 0.06 0.13 0.00 2 6 0.07 -0.05 -0.04 0.10 -0.04 -0.06 -0.04 -0.03 -0.03 3 6 0.07 -0.05 0.04 -0.10 0.04 -0.06 -0.04 -0.03 0.03 4 6 0.03 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.00 5 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 6 8 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 7 1 -0.01 0.03 0.00 0.00 0.00 0.03 0.68 0.17 0.00 8 1 0.02 -0.03 0.00 0.00 0.00 0.01 -0.13 0.19 0.00 9 1 -0.36 0.22 0.24 -0.44 0.23 0.18 0.30 -0.10 0.00 10 1 -0.39 0.22 0.22 -0.34 0.18 0.24 -0.24 0.21 -0.08 11 1 -0.39 0.22 -0.22 0.34 -0.18 0.24 -0.24 0.21 0.08 12 1 -0.36 0.22 -0.24 0.44 -0.23 0.18 0.30 -0.10 0.00 16 17 18 A A A Frequencies -- 1136.7056 1175.1337 1221.4814 Red. masses -- 1.1030 3.0011 1.3592 Frc consts -- 0.8397 2.4418 1.1948 IR Inten -- 1.9681 342.8807 0.1420 Raman Activ -- 0.9857 2.8278 6.7154 Depolar (P) -- 0.7500 0.7257 0.7500 Depolar (U) -- 0.8571 0.8410 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.06 0.04 0.00 0.00 0.00 -0.02 2 6 0.01 0.04 0.01 -0.06 -0.01 -0.04 0.06 0.11 0.00 3 6 -0.01 -0.04 0.01 -0.06 -0.01 0.04 -0.06 -0.11 0.00 4 6 0.00 0.00 -0.01 0.25 -0.07 0.00 0.00 0.00 -0.01 5 8 0.00 0.00 0.00 -0.15 0.19 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 -0.03 -0.11 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.75 -0.19 0.02 0.00 0.00 0.00 0.22 8 1 0.00 0.00 -0.01 0.41 -0.66 0.00 0.00 0.00 0.00 9 1 -0.29 0.13 0.04 0.19 -0.12 -0.13 0.13 -0.15 -0.46 10 1 0.28 -0.18 -0.07 -0.10 0.09 -0.12 -0.16 0.01 0.43 11 1 -0.28 0.18 -0.07 -0.10 0.09 0.12 0.16 -0.01 0.43 12 1 0.29 -0.13 0.04 0.19 -0.12 0.13 -0.13 0.15 -0.46 19 20 21 A A A Frequencies -- 1231.8878 1325.4030 1460.0782 Red. masses -- 2.0082 1.5869 2.1528 Frc consts -- 1.7956 1.6424 2.7040 IR Inten -- 3.6324 0.5502 116.0293 Raman Activ -- 17.9022 6.2228 8.0528 Depolar (P) -- 0.1323 0.2394 0.4210 Depolar (U) -- 0.2337 0.3864 0.5926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.16 0.00 0.11 -0.02 0.00 0.20 0.04 0.00 2 6 0.03 -0.08 0.15 -0.03 -0.01 -0.05 -0.01 -0.03 -0.02 3 6 0.03 -0.08 -0.15 -0.03 -0.01 0.05 -0.01 -0.03 0.02 4 6 0.02 -0.01 0.00 0.13 -0.04 0.00 -0.22 0.06 0.00 5 8 0.01 -0.01 0.00 -0.05 -0.06 0.00 0.06 0.01 0.00 6 8 0.00 0.01 0.00 -0.02 0.07 0.00 0.03 -0.04 0.00 7 1 -0.59 0.15 0.00 -0.48 -0.05 0.00 -0.65 0.01 0.00 8 1 -0.04 0.06 0.00 -0.49 0.62 0.00 0.24 -0.30 0.00 9 1 0.38 -0.15 0.22 -0.01 -0.04 -0.10 -0.07 -0.09 -0.18 10 1 -0.09 0.01 0.22 -0.11 0.11 -0.10 -0.16 0.24 -0.18 11 1 -0.09 0.01 -0.22 -0.11 0.11 0.10 -0.16 0.24 0.18 12 1 0.38 -0.15 -0.22 -0.01 -0.04 0.10 -0.07 -0.09 0.18 22 23 24 A A A Frequencies -- 1482.6170 1522.5477 1831.6641 Red. masses -- 1.0892 1.4105 9.1108 Frc consts -- 1.4107 1.9265 18.0093 IR Inten -- 2.3358 12.6213 231.3639 Raman Activ -- 7.3784 12.8460 7.8929 Depolar (P) -- 0.7500 0.5857 0.1166 Depolar (U) -- 0.8571 0.7387 0.2089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.08 -0.01 0.00 -0.03 -0.07 0.00 2 6 0.02 -0.01 0.06 -0.05 0.02 -0.11 -0.01 0.01 0.00 3 6 -0.02 0.01 0.06 -0.05 0.02 0.11 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 -0.04 -0.01 0.00 0.15 0.68 0.00 5 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 6 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.06 -0.42 0.00 7 1 0.00 0.00 -0.02 -0.16 -0.02 0.00 -0.19 -0.08 0.00 8 1 0.00 0.00 0.00 0.04 -0.05 0.00 -0.29 0.40 0.00 9 1 -0.30 -0.15 -0.37 0.31 0.17 0.34 0.07 0.03 0.05 10 1 -0.02 0.35 -0.36 -0.03 -0.34 0.33 0.05 -0.09 0.05 11 1 0.02 -0.35 -0.36 -0.03 -0.34 -0.33 0.05 -0.09 -0.05 12 1 0.30 0.15 -0.37 0.31 0.17 -0.34 0.07 0.03 -0.05 25 26 27 A A A Frequencies -- 3159.9303 3162.0312 3210.2978 Red. masses -- 1.0501 1.0582 1.0913 Frc consts -- 6.1780 6.2336 6.6266 IR Inten -- 14.1208 7.8274 3.7092 Raman Activ -- 28.4620 151.9422 79.3567 Depolar (P) -- 0.7500 0.0486 0.2803 Depolar (U) -- 0.8571 0.0926 0.4379 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 2 6 0.02 -0.01 0.04 -0.02 0.01 -0.04 0.00 0.01 0.00 3 6 -0.02 0.01 0.04 -0.02 0.01 0.04 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.05 0.00 -0.04 0.99 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.11 0.40 -0.21 -0.11 -0.41 0.21 -0.02 -0.07 0.04 10 1 -0.34 -0.33 -0.25 0.33 0.32 0.25 -0.02 -0.02 -0.02 11 1 0.34 0.33 -0.25 0.33 0.32 -0.25 -0.02 -0.02 0.02 12 1 -0.11 -0.40 -0.21 -0.11 -0.41 -0.21 -0.02 -0.07 -0.04 28 29 30 A A A Frequencies -- 3242.5745 3255.7504 3684.5434 Red. masses -- 1.1206 1.1168 1.0639 Frc consts -- 6.9417 6.9749 8.5097 IR Inten -- 0.3250 7.3708 48.7841 Raman Activ -- 79.3132 27.9705 132.5432 Depolar (P) -- 0.7500 0.6604 0.3037 Depolar (U) -- 0.8571 0.7955 0.4659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 -0.06 0.00 0.03 0.06 0.00 0.00 0.00 0.00 3 6 0.03 0.06 0.00 0.03 0.06 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 -0.13 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.55 0.00 9 1 0.11 0.46 -0.25 -0.11 -0.44 0.24 0.00 0.00 0.00 10 1 0.29 0.28 0.22 -0.30 -0.28 -0.23 0.00 0.00 0.00 11 1 -0.29 -0.28 0.22 -0.30 -0.28 0.23 0.00 0.00 0.00 12 1 -0.11 -0.46 -0.25 -0.11 -0.44 -0.24 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 86.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 237.47860 668.14353 764.48473 X 1.00000 0.00284 0.00000 Y -0.00284 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.36472 0.12963 0.11330 Rotational constants (GHZ): 7.59960 2.70113 2.36073 Zero-point vibrational energy 255873.5 (Joules/Mol) 61.15524 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 123.27 349.04 371.37 631.12 891.09 (Kelvin) 907.00 1109.74 1124.65 1189.14 1205.84 1332.35 1377.37 1548.71 1584.56 1615.21 1635.46 1690.75 1757.44 1772.41 1906.96 2100.72 2133.15 2190.60 2635.35 4546.43 4549.45 4618.90 4665.34 4684.29 5301.23 Zero-point correction= 0.097457 (Hartree/Particle) Thermal correction to Energy= 0.103166 Thermal correction to Enthalpy= 0.104110 Thermal correction to Gibbs Free Energy= 0.068041 Sum of electronic and zero-point Energies= -306.371722 Sum of electronic and thermal Energies= -306.366013 Sum of electronic and thermal Enthalpies= -306.365069 Sum of electronic and thermal Free Energies= -306.401138 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 64.738 20.343 75.913 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.270 Rotational 0.889 2.981 26.298 Vibrational 62.960 14.381 10.346 Vibration 1 0.601 1.959 3.756 Vibration 2 0.659 1.775 1.784 Vibration 3 0.667 1.749 1.674 Vibration 4 0.799 1.386 0.831 Vibration 5 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.504972D-31 -31.296733 -72.063390 Total V=0 0.339092D+14 13.530318 31.154709 Vib (Bot) 0.129124D-43 -43.888992 -101.058139 Vib (Bot) 1 0.240150D+01 0.380483 0.876094 Vib (Bot) 2 0.807303D+00 -0.092963 -0.214056 Vib (Bot) 3 0.753196D+00 -0.123092 -0.283430 Vib (Bot) 4 0.394522D+00 -0.403929 -0.930081 Vib (Bot) 5 0.236288D+00 -0.626558 -1.442703 Vib (V=0) 0.867079D+01 0.938059 2.159960 Vib (V=0) 1 0.295300D+01 0.470263 1.082822 Vib (V=0) 2 0.144960D+01 0.161248 0.371287 Vib (V=0) 3 0.140405D+01 0.147382 0.339360 Vib (V=0) 4 0.113690D+01 0.055724 0.128309 Vib (V=0) 5 0.105302D+01 0.022437 0.051663 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313676D+08 7.496481 17.261286 Rotational 0.124675D+06 5.095778 11.733462 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019500 -0.000096904 -0.000030877 2 6 0.000053720 0.000033214 -0.000022334 3 6 -0.000047451 0.000034919 0.000034513 4 6 0.000064961 0.000160026 0.000099764 5 8 -0.000048482 -0.000028090 -0.000080992 6 8 -0.000015194 -0.000091647 -0.000021162 7 1 -0.000009359 0.000024670 -0.000016413 8 1 0.000026897 -0.000051849 0.000047342 9 1 -0.000006820 -0.000000870 0.000016408 10 1 -0.000022514 0.000008903 -0.000006014 11 1 0.000005979 0.000008634 -0.000022639 12 1 0.000017763 -0.000001006 0.000002404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160026 RMS 0.000049141 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000019( 1) -0.000097( 13) -0.000031( 25) 2 C 0.000054( 2) 0.000033( 14) -0.000022( 26) 3 C -0.000047( 3) 0.000035( 15) 0.000035( 27) 4 C 0.000065( 4) 0.000160( 16) 0.000100( 28) 5 O -0.000048( 5) -0.000028( 17) -0.000081( 29) 6 O -0.000015( 6) -0.000092( 18) -0.000021( 30) 7 H -0.000009( 7) 0.000025( 19) -0.000016( 31) 8 H 0.000027( 8) -0.000052( 20) 0.000047( 32) 9 H -0.000007( 9) -0.000001( 21) 0.000016( 33) 10 H -0.000023( 10) 0.000009( 22) -0.000006( 34) 11 H 0.000006( 11) 0.000009( 23) -0.000023( 35) 12 H 0.000018( 12) -0.000001( 24) 0.000002( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000160026 RMS 0.000049141 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 --- 0.00160 0.00721 0.00966 0.02535 0.02695 Eigenvalues --- 0.03628 0.03669 0.04372 0.05018 0.05834 Eigenvalues --- 0.07025 0.09136 0.11741 0.12820 0.14494 Eigenvalues --- 0.17415 0.20874 0.24957 0.28511 0.32635 Eigenvalues --- 0.38979 0.56730 0.64644 0.74552 0.79053 Eigenvalues --- 0.94031 0.98691 1.01204 1.08699 1.66837 Angle between quadratic step and forces= 65.16 degrees. Linear search not attempted -- first point. TrRot= 0.000029 -0.000016 0.000049 0.000003 -0.000001 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.12683 -0.00002 0.00000 -0.00002 0.00001 0.12684 Y1 -1.47232 -0.00010 0.00000 -0.00007 -0.00009 -1.47241 Z1 0.22347 -0.00003 0.00000 -0.00010 -0.00005 0.22342 X2 0.13787 0.00005 0.00000 0.00004 0.00008 0.13795 Y2 -1.36567 0.00003 0.00000 0.00010 0.00008 -1.36559 Z2 3.09763 -0.00002 0.00000 -0.00008 -0.00003 3.09760 X3 2.58883 -0.00005 0.00000 -0.00008 -0.00005 2.58879 Y3 -1.36563 0.00003 0.00000 0.00010 0.00010 -1.36553 Z3 1.70653 0.00003 0.00000 0.00003 0.00008 1.70661 X4 -0.64299 0.00006 0.00000 0.00019 0.00021 -0.64278 Y4 0.85575 0.00016 0.00000 0.00013 0.00011 0.85587 Z4 -1.13281 0.00010 0.00000 0.00024 0.00029 -1.13251 X5 -1.88218 -0.00005 0.00000 0.00004 0.00007 -1.88211 Y5 0.33118 -0.00003 0.00000 -0.00034 -0.00037 0.33082 Z5 -3.31634 -0.00008 0.00000 0.00015 0.00020 -3.31614 X6 -0.24408 -0.00002 0.00000 0.00007 0.00008 -0.24399 Y6 3.00494 -0.00009 0.00000 0.00004 0.00002 3.00496 Z6 -0.42993 -0.00002 0.00000 0.00009 0.00014 -0.42979 X7 -0.38668 -0.00001 0.00000 -0.00026 -0.00021 -0.38690 Y7 -3.23779 0.00002 0.00000 0.00028 0.00026 -3.23753 Z7 -0.68134 -0.00002 0.00000 -0.00054 -0.00049 -0.68183 X8 -2.30355 0.00003 0.00000 0.00008 0.00010 -2.30345 Y8 1.96587 -0.00005 0.00000 -0.00042 -0.00045 1.96542 Z8 -4.05878 0.00005 0.00000 0.00028 0.00033 -4.05845 X9 -0.48192 -0.00001 0.00000 -0.00012 -0.00009 -0.48201 Y9 0.40048 0.00000 0.00000 0.00001 -0.00001 0.40047 Z9 3.93649 0.00002 0.00000 0.00005 0.00010 3.93659 X10 -0.44631 -0.00002 0.00000 -0.00048 -0.00043 -0.44675 Y10 -3.06546 0.00001 0.00000 0.00018 0.00016 -3.06530 Z10 4.08776 -0.00001 0.00000 -0.00024 -0.00019 4.08757 X11 3.73850 0.00001 0.00000 0.00003 0.00008 3.73857 Y11 -3.06537 0.00001 0.00000 0.00017 0.00018 -3.06520 Z11 1.71259 -0.00002 0.00000 -0.00047 -0.00042 1.71216 X12 3.62676 0.00002 0.00000 0.00012 0.00015 3.62691 Y12 0.40056 0.00000 0.00000 0.00000 0.00000 0.40056 Z12 1.60451 0.00000 0.00000 -0.00002 0.00003 1.60455 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-7.883746D-08 Optimization completed. -- Stationary point found. 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AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 47 minutes 42.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 18:31:15 2010.