Entering Gaussian System, Link 0=g03 Input=b0005.gjf Output=b0005.log Initial command: l1.exe .\gxx.inp b0005.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2808. 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; ------- Fluvene ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6025 -0.00001 -0.46233 C -0.61821 0.00007 1.01221 C 0.66563 -0.00002 1.44088 C 1.56405 -0.00005 0.27007 C 0.81774 0.00005 -0.8591 H -1.51927 0.00013 1.61374 H 1.0028 -0.00003 2.47172 H 2.64703 -0.00009 0.32898 H 1.16559 0.00009 -1.88513 C -1.66899 -0.00005 -1.28071 H -1.5578 -0.00006 -2.36197 H -2.68465 -0.00004 -0.89349 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 -0.602505 -0.000011 -0.462332 2 6 0 -0.618208 0.000072 1.012207 3 6 0 0.665633 -0.000018 1.440877 4 6 0 1.564050 -0.000052 0.270074 5 6 0 0.817738 0.000054 -0.859095 6 1 0 -1.519271 0.000129 1.613742 7 1 0 1.002797 -0.000034 2.471722 8 1 0 2.647033 -0.000091 0.328979 9 1 0 1.165593 0.000095 -1.885134 10 6 0 -1.668994 -0.000046 -1.280707 11 1 0 -1.557796 -0.000057 -2.361967 12 1 0 -2.684647 -0.000037 -0.893487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474622 0.000000 3 C 2.287002 1.353516 0.000000 4 C 2.287002 2.304997 1.475782 0.000000 5 C 1.474623 2.358752 2.304997 1.353516 0.000000 6 H 2.269480 1.083401 2.191732 3.363377 3.402430 7 H 3.344498 2.181248 1.084583 2.272060 3.335954 8 H 3.344498 3.335955 2.272061 1.084583 2.181247 9 H 2.269480 3.402430 3.363378 2.191732 1.083401 10 C 1.344298 2.522222 3.585736 3.585735 2.522220 11 H 2.126311 3.502553 4.405141 4.083328 2.811012 12 H 2.126313 2.811021 4.083336 4.405144 3.502554 6 7 8 9 10 6 H 0.000000 7 H 2.664011 0.000000 8 H 4.359896 2.700899 0.000000 9 H 4.410286 4.359896 2.664012 0.000000 10 C 2.898318 4.606429 4.606428 2.898313 0.000000 11 H 3.975896 5.470026 4.992172 2.764818 1.086964 12 H 2.764832 4.992181 5.470030 3.975891 1.086963 11 12 11 H 0.000000 12 H 1.851007 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] 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 -0.759449 -0.000002 -0.000011 2 6 0 0.125754 -1.179376 0.000058 3 6 0 1.405245 -0.737890 -0.000028 4 6 0 1.405243 0.737892 -0.000044 5 6 0 0.125752 1.179376 0.000068 6 1 0 -0.222899 -2.205144 0.000104 7 1 0 2.300283 -1.350447 -0.000051 8 1 0 2.300280 1.350452 -0.000077 9 1 0 -0.222905 2.205142 0.000121 10 6 0 -2.103747 0.000000 -0.000045 11 1 0 -2.673773 0.925505 -0.000045 12 1 0 -2.673779 -0.925502 -0.000046 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1970506 3.8009743 2.5968256 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.435150695208 -0.000003264158 -0.000020350762 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.435150695208 -0.000003264158 -0.000020350762 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.435150695208 -0.000003264158 -0.000020350762 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.435150695208 -0.000003264158 -0.000020350762 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.237641386941 -2.228698340474 0.000110098568 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.237641386941 -2.228698340474 0.000110098568 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.237641386941 -2.228698340474 0.000110098568 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.237641386941 -2.228698340474 0.000110098568 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.655527942730 -1.394409745394 -0.000052377201 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.655527942730 -1.394409745394 -0.000052377201 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.655527942730 -1.394409745394 -0.000052377201 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.655527942730 -1.394409745394 -0.000052377201 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.655524587607 1.394413768653 -0.000083579575 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.655524587607 1.394413768653 -0.000083579575 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.655524587607 1.394413768653 -0.000083579575 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.655524587607 1.394413768653 -0.000083579575 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.237636988539 2.228697078066 0.000128582965 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 0.237636988539 2.228697078066 0.000128582965 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 0.237636988539 2.228697078066 0.000128582965 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.237636988539 2.228697078066 0.000128582965 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -0.421217861877 -4.167118532748 0.000195840091 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -0.421217861877 -4.167118532748 0.000195840091 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 4.346905241487 -2.551975612713 -0.000095802198 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 4.346905241487 -2.551975612713 -0.000095802198 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 4.346899682436 2.551984419433 -0.000145174840 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 4.346899682436 2.551984419433 -0.000145174840 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -0.421229996410 4.167114490300 0.000227922531 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -0.421229996410 4.167114490300 0.000227922531 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.975505211140 0.000000000000 -0.000084194534 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 C10 Shell 30 SP 3 bf 85 - 88 -3.975505211140 0.000000000000 -0.000084194534 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 C10 Shell 31 SP 1 bf 89 - 92 -3.975505211140 0.000000000000 -0.000084194534 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.975505211140 0.000000000000 -0.000084194534 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -5.052697776718 1.748950825289 -0.000084162228 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 -5.052697776718 1.748950825289 -0.000084162228 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -5.052709285734 -1.748945422757 -0.000087700125 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 -5.052709285734 -1.748945422757 -0.000087700125 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 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.5017705696 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= 3.05D+03 ExpMxC= 4.57D+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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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) = -232.191326203 A.U. after 14 cycles Convg = 0.3315D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 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. 23 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.29D-15 Conv= 1.00D-12. Inverted reduced A of dimension 206 with in-core refinement. Isotropic polarizability for W= 0.000000 58.54 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20298 -10.19842 -10.18421 -10.18390 -10.17732 Alpha occ. eigenvalues -- -10.17731 -0.85763 -0.75234 -0.70206 -0.62764 Alpha occ. eigenvalues -- -0.53839 -0.52567 -0.49929 -0.43795 -0.39686 Alpha occ. eigenvalues -- -0.38829 -0.36310 -0.36305 -0.34051 -0.25358 Alpha occ. eigenvalues -- -0.21282 Alpha virt. eigenvalues -- -0.06170 0.08580 0.10999 0.11523 0.12839 Alpha virt. eigenvalues -- 0.14445 0.17186 0.17615 0.17671 0.25156 Alpha virt. eigenvalues -- 0.25984 0.32732 0.37112 0.38939 0.45326 Alpha virt. eigenvalues -- 0.50648 0.52655 0.56576 0.57673 0.57982 Alpha virt. eigenvalues -- 0.60269 0.62382 0.62867 0.64485 0.66760 Alpha virt. eigenvalues -- 0.68456 0.68524 0.72997 0.81145 0.83452 Alpha virt. eigenvalues -- 0.84477 0.85986 0.86523 0.90933 0.92775 Alpha virt. eigenvalues -- 0.93544 0.96037 1.05759 1.09329 1.17198 Alpha virt. eigenvalues -- 1.17899 1.28987 1.32191 1.35598 1.37132 Alpha virt. eigenvalues -- 1.39454 1.46097 1.48684 1.53103 1.60345 Alpha virt. eigenvalues -- 1.66901 1.76185 1.77722 1.83718 1.97735 Alpha virt. eigenvalues -- 1.98360 2.03815 2.03896 2.09968 2.15562 Alpha virt. eigenvalues -- 2.18677 2.22806 2.28710 2.30617 2.34269 Alpha virt. eigenvalues -- 2.44363 2.49495 2.51583 2.65276 2.66522 Alpha virt. eigenvalues -- 2.72108 2.80232 2.99926 3.04979 3.08489 Alpha virt. eigenvalues -- 4.07284 4.09801 4.15948 4.17874 4.47267 Alpha virt. eigenvalues -- 4.56260 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.20298 -10.19842 -10.18421 -10.18390 -10.17732 1 1 C 1S 0.08819 0.98884 -0.00065 0.00000 -0.00002 2 2S 0.00386 0.04936 -0.00017 0.00000 0.00000 3 2PX 0.00043 -0.00003 -0.00005 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00003 0.00031 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00360 -0.01718 -0.00093 0.00000 0.00001 7 3PX -0.00180 -0.00116 0.00043 0.00000 0.00001 8 3PY 0.00000 0.00000 0.00000 -0.00209 -0.00395 9 3PZ 0.00000 0.00000 0.00000 0.00000 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3PX -0.00004 -0.00173 0.00000 -0.00018 0.00000 91 3PY -0.00027 -0.00077 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00004 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 -0.00006 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00007 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00030 0.00000 0.00000 0.00000 102 2S 0.00028 0.00346 0.00000 -0.00001 0.00000 81 82 83 84 85 81 2S 0.15644 82 9 H 1S -0.00040 0.21470 83 2S -0.00231 0.11197 0.15977 84 10 C 1S 0.00000 0.00000 0.00001 2.05376 85 2S 0.00000 0.00000 -0.00020 -0.01421 0.32499 86 2PX 0.00000 0.00000 -0.00055 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S -0.00008 -0.00028 -0.00308 -0.03381 0.25156 90 3PX -0.00018 -0.00004 -0.00173 0.00000 0.00000 91 3PY 0.00000 -0.00027 -0.00077 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 -0.00001 -0.00153 0.00070 94 4YY 0.00000 0.00000 0.00004 -0.00171 0.00348 95 4ZZ 0.00000 0.00000 0.00000 -0.00089 -0.01206 96 4XY 0.00000 0.00000 -0.00006 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00030 -0.00199 0.03247 100 2S -0.00001 0.00028 0.00346 -0.00119 0.01659 101 12 H 1S 0.00000 0.00000 0.00000 -0.00199 0.03247 102 2S 0.00000 0.00000 -0.00007 -0.00119 0.01659 86 87 88 89 90 86 2PX 0.43563 87 2PY 0.00000 0.42051 88 2PZ 0.00000 0.00000 0.30791 89 3S 0.00000 0.00000 0.00000 0.36787 90 3PX 0.11604 0.00000 0.00000 0.00000 0.10194 91 3PY 0.00000 0.08959 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.13277 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00186 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00075 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00932 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.02709 0.07182 0.00000 0.03057 0.01816 100 2S 0.01520 0.04303 0.00000 0.00250 0.01612 101 12 H 1S 0.02709 0.07182 0.00000 0.03057 0.01816 102 2S 0.01520 0.04303 0.00000 0.00250 0.01612 91 92 93 94 95 91 3PY 0.06004 92 3PZ 0.00000 0.17788 93 4XX 0.00000 0.00000 0.00064 94 4YY 0.00000 0.00000 -0.00013 0.00134 95 4ZZ 0.00000 0.00000 0.00001 -0.00002 0.00100 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.03649 0.00000 -0.00066 0.00329 -0.00068 100 2S 0.03337 0.00000 -0.00100 0.00244 -0.00060 101 12 H 1S 0.03649 0.00000 -0.00066 0.00329 -0.00068 102 2S 0.03337 0.00000 -0.00100 0.00244 -0.00060 96 97 98 99 100 96 4XY 0.00184 97 4XZ 0.00000 0.00055 98 4YZ 0.00000 0.00000 0.00002 99 11 H 1S 0.00356 0.00000 0.00000 0.21401 100 2S 0.00081 0.00000 0.00000 0.10322 0.13057 101 12 H 1S 0.00356 0.00000 0.00000 -0.00051 -0.00805 102 2S 0.00081 0.00000 0.00000 -0.00805 -0.02493 101 102 101 12 H 1S 0.21401 102 2S 0.10322 0.13057 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.72236 3 2PX 0.78704 4 2PY 0.72397 5 2PZ 0.55165 6 3S 0.45083 7 3PX 0.05606 8 3PY 0.14876 9 3PZ 0.37311 10 4XX 0.00522 11 4YY -0.00265 12 4ZZ -0.02376 13 4XY 0.01630 14 4XZ 0.00711 15 4YZ 0.00652 16 2 C 1S 1.99183 17 2S 0.70711 18 2PX 0.75295 19 2PY 0.73371 20 2PZ 0.59058 21 3S 0.51787 22 3PX 0.20065 23 3PY 0.20303 24 3PZ 0.44931 25 4XX -0.00117 26 4YY 0.01503 27 4ZZ -0.02403 28 4XY 0.01366 29 4XZ 0.00585 30 4YZ 0.00233 31 3 C 1S 1.99187 32 2S 0.71336 33 2PX 0.77184 34 2PY 0.72522 35 2PZ 0.56204 36 3S 0.53021 37 3PX 0.20371 38 3PY 0.20526 39 3PZ 0.43001 40 4XX 0.01125 41 4YY 0.00287 42 4ZZ -0.02411 43 4XY 0.01289 44 4XZ 0.00450 45 4YZ 0.00452 46 4 C 1S 1.99187 47 2S 0.71336 48 2PX 0.77184 49 2PY 0.72522 50 2PZ 0.56204 51 3S 0.53021 52 3PX 0.20371 53 3PY 0.20526 54 3PZ 0.43001 55 4XX 0.01125 56 4YY 0.00287 57 4ZZ -0.02411 58 4XY 0.01289 59 4XZ 0.00450 60 4YZ 0.00452 61 5 C 1S 1.99183 62 2S 0.70711 63 2PX 0.75295 64 2PY 0.73371 65 2PZ 0.59058 66 3S 0.51787 67 3PX 0.20065 68 3PY 0.20303 69 3PZ 0.44931 70 4XX -0.00117 71 4YY 0.01503 72 4ZZ -0.02403 73 4XY 0.01366 74 4XZ 0.00585 75 4YZ 0.00233 76 6 H 1S 0.52945 77 2S 0.34308 78 7 H 1S 0.53093 79 2S 0.33944 80 8 H 1S 0.53093 81 2S 0.33944 82 9 H 1S 0.52945 83 2S 0.34308 84 10 C 1S 1.99175 85 2S 0.70972 86 2PX 0.78002 87 2PY 0.74290 88 2PZ 0.52044 89 3S 0.62438 90 3PX 0.28632 91 3PY 0.29729 92 3PZ 0.43837 93 4XX 0.00590 94 4YY 0.01309 95 4ZZ -0.02581 96 4XY 0.01451 97 4XZ 0.00447 98 4YZ 0.00007 99 11 H 1S 0.52801 100 2S 0.31605 101 12 H 1S 0.52801 102 2S 0.31605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.566533 0.426044 -0.027294 -0.027295 0.426044 -0.044991 2 C 0.426044 5.033764 0.585930 -0.069189 -0.069347 0.362234 3 C -0.027294 0.585930 4.929699 0.448804 -0.069189 -0.048908 4 C -0.027295 -0.069189 0.448804 4.929699 0.585931 0.004576 5 C 0.426044 -0.069347 -0.069189 0.585931 5.033764 0.007464 6 H -0.044991 0.362234 -0.048908 0.004576 0.007464 0.598413 7 H 0.004350 -0.043197 0.358230 -0.046320 0.006985 -0.003113 8 H 0.004350 0.006985 -0.046320 0.358230 -0.043197 -0.000116 9 H -0.044991 0.007464 0.004576 -0.048908 0.362233 -0.000067 10 C 0.560320 -0.079879 0.010222 0.010222 -0.079879 -0.006932 11 H -0.014326 0.005088 -0.000133 -0.000180 -0.007212 -0.000072 12 H -0.014326 -0.007211 -0.000180 -0.000133 0.005088 0.004035 7 8 9 10 11 12 1 C 0.004350 0.004350 -0.044991 0.560320 -0.014326 -0.014326 2 C -0.043197 0.006985 0.007464 -0.079879 0.005088 -0.007211 3 C 0.358230 -0.046320 0.004576 0.010222 -0.000133 -0.000180 4 C -0.046320 0.358230 -0.048908 0.010222 -0.000180 -0.000133 5 C 0.006985 -0.043197 0.362233 -0.079879 -0.007212 0.005088 6 H -0.003113 -0.000116 -0.000067 -0.006932 -0.000072 0.004035 7 H 0.595936 -0.002119 -0.000116 -0.000260 0.000004 -0.000007 8 H -0.002119 0.595936 -0.003113 -0.000260 -0.000007 0.000004 9 H -0.000116 -0.003113 0.598413 -0.006932 0.004035 -0.000072 10 C -0.000260 -0.000260 -0.006932 5.302030 0.347387 0.347387 11 H 0.000004 -0.000007 0.004035 0.347387 0.551028 -0.041553 12 H -0.000007 0.000004 -0.000072 0.347387 -0.041553 0.551028 Mulliken atomic charges: 1 1 C 0.185583 2 C -0.158685 3 C -0.145438 4 C -0.145438 5 C -0.158685 6 H 0.127476 7 H 0.129628 8 H 0.129628 9 H 0.127476 10 C -0.403425 11 H 0.155940 12 H 0.155940 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.185583 2 C -0.031209 3 C -0.015810 4 C -0.015810 5 C -0.031209 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.091546 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.066719 2 C -0.008663 3 C -0.058511 4 C -0.058512 5 C -0.008662 6 H 0.036475 7 H 0.025238 8 H 0.025238 9 H 0.036476 10 C 0.020397 11 H 0.028621 12 H 0.028621 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066719 2 C 0.027813 3 C -0.033273 4 C -0.033274 5 C 0.027813 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.077639 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 493.7246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5627 Y= 0.0000 Z= 0.0000 Tot= 0.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2289 YY= -32.2302 ZZ= -38.7190 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4972 YY= 1.4958 ZZ= -4.9930 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1664 YYY= 0.0000 ZZZ= 0.0000 XYY= -1.7559 XXY= 0.0000 XXZ= -0.0006 XZZ= -0.2593 YZZ= 0.0000 YYZ= 0.0005 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.3641 YYYY= -202.7228 ZZZZ= -40.2508 XXXY= 0.0001 XXXZ= -0.0009 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -0.0003 ZZZY= 0.0000 XXYY= -94.7795 XXZZ= -83.2010 YYZZ= -47.5713 XXYZ= -0.0001 YYXZ= -0.0004 ZZXY= 0.0000 N-N= 2.005017705696D+02 E-N=-9.383109269065D+02 KE= 2.299050840502D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.20298 15.87815 2 (A)--O -10.19842 15.88207 3 (A)--O -10.18421 15.87627 4 (A)--O -10.18390 15.88359 5 (A)--O -10.17732 15.88081 6 (A)--O -10.17731 15.88070 7 (A)--O -0.85763 1.48414 8 (A)--O -0.75234 1.57187 9 (A)--O -0.70206 1.61357 10 (A)--O -0.62764 1.47843 11 (A)--O -0.53839 1.28920 12 (A)--O -0.52567 1.25468 13 (A)--O -0.49929 1.16569 14 (A)--O -0.43795 1.08109 15 (A)--O -0.39686 1.30773 16 (A)--O -0.38829 1.52926 17 (A)--O -0.36310 0.93206 18 (A)--O -0.36305 1.34290 19 (A)--O -0.34051 1.35148 20 (A)--O -0.25358 1.09686 21 (A)--O -0.21282 1.17199 22 (A)--V -0.06170 1.26059 23 (A)--V 0.08580 1.42949 24 (A)--V 0.10999 1.51090 25 (A)--V 0.11523 0.93632 26 (A)--V 0.12839 1.01708 27 (A)--V 0.14445 1.05687 28 (A)--V 0.17186 1.14848 29 (A)--V 0.17615 1.11509 30 (A)--V 0.17671 1.16242 31 (A)--V 0.25156 1.45187 32 (A)--V 0.25984 1.45417 33 (A)--V 0.32732 1.55305 34 (A)--V 0.37112 1.28627 35 (A)--V 0.38939 1.43141 36 (A)--V 0.45326 2.03072 37 (A)--V 0.50648 1.99247 38 (A)--V 0.52655 2.02699 39 (A)--V 0.56576 2.09047 40 (A)--V 0.57673 2.09773 41 (A)--V 0.57982 2.24067 42 (A)--V 0.60269 2.01674 43 (A)--V 0.62382 2.33041 44 (A)--V 0.62867 1.92107 45 (A)--V 0.64485 2.16159 46 (A)--V 0.66760 2.18813 47 (A)--V 0.68456 2.11881 48 (A)--V 0.68524 2.25410 49 (A)--V 0.72997 2.21203 50 (A)--V 0.81145 2.50364 51 (A)--V 0.83452 2.75767 52 (A)--V 0.84477 2.78296 53 (A)--V 0.85986 2.87720 54 (A)--V 0.86523 2.44288 55 (A)--V 0.90933 2.62671 56 (A)--V 0.92775 2.55140 57 (A)--V 0.93544 2.62648 58 (A)--V 0.96037 2.32243 59 (A)--V 1.05759 2.53132 60 (A)--V 1.09329 2.14147 61 (A)--V 1.17198 2.26396 62 (A)--V 1.17899 2.19997 63 (A)--V 1.28987 2.49506 64 (A)--V 1.32191 2.48010 65 (A)--V 1.35598 2.60728 66 (A)--V 1.37132 2.48183 67 (A)--V 1.39454 2.54255 68 (A)--V 1.46097 2.55832 69 (A)--V 1.48684 2.65493 70 (A)--V 1.53103 2.73067 71 (A)--V 1.60345 2.65374 72 (A)--V 1.66901 2.81318 73 (A)--V 1.76185 3.03102 74 (A)--V 1.77722 3.13514 75 (A)--V 1.83718 3.37256 76 (A)--V 1.97735 3.44836 77 (A)--V 1.98360 3.15246 78 (A)--V 2.03815 3.55206 79 (A)--V 2.03896 3.54895 80 (A)--V 2.09968 3.41704 81 (A)--V 2.15562 3.35080 82 (A)--V 2.18677 3.55216 83 (A)--V 2.22806 3.67582 84 (A)--V 2.28710 3.49781 85 (A)--V 2.30617 3.52210 86 (A)--V 2.34269 3.74978 87 (A)--V 2.44363 4.14395 88 (A)--V 2.49495 3.77556 89 (A)--V 2.51583 3.75283 90 (A)--V 2.65276 4.35092 91 (A)--V 2.66522 4.18772 92 (A)--V 2.72108 4.67179 93 (A)--V 2.80232 4.65135 94 (A)--V 2.99926 4.50288 95 (A)--V 3.04979 4.86740 96 (A)--V 3.08489 4.89484 97 (A)--V 4.07284 10.16057 98 (A)--V 4.09801 10.11784 99 (A)--V 4.15948 10.14475 100 (A)--V 4.17874 10.06298 101 (A)--V 4.47267 10.24991 102 (A)--V 4.56260 10.22069 Total kinetic energy from orbitals= 2.299050840502D+02 Exact polarizability: 94.737 0.000 59.503 -0.001 0.000 21.369 Approx polarizability: 177.212 0.000 87.540 -0.003 0.000 32.022 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000314611 0.000019852 -0.000241870 2 6 -0.000020911 -0.000011326 0.000056624 3 6 0.000145214 0.000001487 0.000009533 4 6 0.000047481 0.000006731 0.000137950 5 6 0.000048665 -0.000014247 -0.000034748 6 1 0.000095135 -0.000001300 -0.000012886 7 1 -0.000042661 0.000000570 -0.000039804 8 1 -0.000049799 0.000000759 -0.000030872 9 1 0.000012316 -0.000001811 0.000095230 10 6 0.000126274 0.000001942 0.000097441 11 1 -0.000051331 -0.000001085 0.000017546 12 1 0.000004228 -0.000001574 -0.000054144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314611 RMS 0.000085725 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000315( 1) 0.000020( 13) -0.000242( 25) 2 C -0.000021( 2) -0.000011( 14) 0.000057( 26) 3 C 0.000145( 3) 0.000001( 15) 0.000010( 27) 4 C 0.000047( 4) 0.000007( 16) 0.000138( 28) 5 C 0.000049( 5) -0.000014( 17) -0.000035( 29) 6 H 0.000095( 6) -0.000001( 18) -0.000013( 30) 7 H -0.000043( 7) 0.000001( 19) -0.000040( 31) 8 H -0.000050( 8) 0.000001( 20) -0.000031( 32) 9 H 0.000012( 9) -0.000002( 21) 0.000095( 33) 10 C 0.000126( 10) 0.000002( 22) 0.000097( 34) 11 H -0.000051( 11) -0.000001( 23) 0.000018( 35) 12 H 0.000004( 12) -0.000002( 24) -0.000054( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000314611 RMS 0.000085725 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 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.5017705696 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 200.5017705696 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) = -232.191913736 A.U. after 10 cycles Convg = 0.4813D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 58.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20096 -10.19654 -10.18499 -10.18468 -10.17765 Alpha occ. eigenvalues -- -10.17764 -0.85748 -0.75099 -0.70251 -0.62716 Alpha occ. eigenvalues -- -0.53890 -0.52543 -0.49857 -0.43588 -0.39759 Alpha occ. eigenvalues -- -0.38772 -0.36400 -0.36288 -0.33961 -0.25261 Alpha occ. eigenvalues -- -0.21326 Alpha virt. eigenvalues -- -0.06072 0.08472 0.11105 0.11545 0.13038 Alpha virt. eigenvalues -- 0.14766 0.16694 0.17543 0.17771 0.25318 Alpha virt. eigenvalues -- 0.26017 0.32685 0.37313 0.38990 0.45355 Alpha virt. eigenvalues -- 0.50717 0.52803 0.56504 0.57682 0.57821 Alpha virt. eigenvalues -- 0.60201 0.62433 0.62970 0.64440 0.66794 Alpha virt. eigenvalues -- 0.68383 0.68641 0.73127 0.81000 0.83740 Alpha virt. eigenvalues -- 0.84453 0.85956 0.86428 0.90736 0.92880 Alpha virt. eigenvalues -- 0.93723 0.96091 1.05850 1.09333 1.17079 Alpha virt. eigenvalues -- 1.17877 1.29140 1.32284 1.35731 1.37187 Alpha virt. eigenvalues -- 1.39400 1.46058 1.48652 1.53073 1.60297 Alpha virt. eigenvalues -- 1.67108 1.76217 1.77694 1.83833 1.97729 Alpha virt. eigenvalues -- 1.98449 2.03814 2.03861 2.10090 2.15561 Alpha virt. eigenvalues -- 2.18787 2.22807 2.28669 2.30578 2.34353 Alpha virt. eigenvalues -- 2.44485 2.49636 2.51553 2.65361 2.66451 Alpha virt. eigenvalues -- 2.72060 2.80209 2.99848 3.05068 3.08556 Alpha virt. eigenvalues -- 4.07347 4.09821 4.15910 4.18001 4.47173 Alpha virt. eigenvalues -- 4.56348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.569841 0.426853 -0.027270 -0.027270 0.426853 -0.043992 2 C 0.426853 5.030235 0.585317 -0.069118 -0.069069 0.362463 3 C -0.027270 0.585317 4.936675 0.448829 -0.069118 -0.049727 4 C -0.027270 -0.069118 0.448829 4.936675 0.585318 0.004583 5 C 0.426853 -0.069069 -0.069118 0.585318 5.030234 0.007473 6 H -0.043992 0.362463 -0.049727 0.004583 0.007473 0.595817 7 H 0.004403 -0.043683 0.356396 -0.047958 0.007135 -0.003164 8 H 0.004403 0.007135 -0.047958 0.356396 -0.043683 -0.000116 9 H -0.043992 0.007473 0.004583 -0.049727 0.362463 -0.000067 10 C 0.559685 -0.078997 0.010177 0.010177 -0.078996 -0.006813 11 H -0.015489 0.004987 -0.000128 -0.000178 -0.007030 -0.000072 12 H -0.015489 -0.007030 -0.000178 -0.000128 0.004987 0.003948 7 8 9 10 11 12 1 C 0.004403 0.004403 -0.043992 0.559685 -0.015489 -0.015489 2 C -0.043683 0.007135 0.007473 -0.078997 0.004987 -0.007030 3 C 0.356396 -0.047958 0.004583 0.010177 -0.000128 -0.000178 4 C -0.047958 0.356396 -0.049727 0.010177 -0.000178 -0.000128 5 C 0.007135 -0.043683 0.362463 -0.078996 -0.007030 0.004987 6 H -0.003164 -0.000116 -0.000067 -0.006813 -0.000072 0.003948 7 H 0.610242 -0.002183 -0.000116 -0.000264 0.000004 -0.000007 8 H -0.002183 0.610242 -0.003164 -0.000264 -0.000007 0.000004 9 H -0.000116 -0.003164 0.595817 -0.006813 0.003948 -0.000072 10 C -0.000264 -0.000264 -0.006813 5.291959 0.349376 0.349376 11 H 0.000004 -0.000007 0.003948 0.349376 0.540338 -0.039623 12 H -0.000007 0.000004 -0.000072 0.349376 -0.039623 0.540338 Mulliken atomic charges: 1 1 C 0.181464 2 C -0.156567 3 C -0.147599 4 C -0.147599 5 C -0.156567 6 H 0.129667 7 H 0.119194 8 H 0.119194 9 H 0.129667 10 C -0.398602 11 H 0.163874 12 H 0.163874 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.181464 2 C -0.026900 3 C -0.028405 4 C -0.028405 5 C -0.026900 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.070854 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.087831 2 C -0.000268 3 C -0.065191 4 C -0.065192 5 C -0.000268 6 H 0.037864 7 H 0.016595 8 H 0.016595 9 H 0.037864 10 C 0.038494 11 H 0.035668 12 H 0.035668 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.087831 2 C 0.037596 3 C -0.048596 4 C -0.048597 5 C 0.037597 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.109830 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 493.6334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0178 Y= 0.0000 Z= 0.0000 Tot= 1.0178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0994 YY= -32.2369 ZZ= -38.7191 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5857 YY= 1.4482 ZZ= -5.0339 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3617 YYY= 0.0000 ZZZ= 0.0000 XYY= -2.4311 XXY= 0.0000 XXZ= -0.0006 XZZ= -0.5553 YZZ= 0.0000 YYZ= 0.0006 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.2071 YYYY= -202.6511 ZZZZ= -40.2504 XXXY= 0.0001 XXXZ= -0.0007 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -0.0002 ZZZY= 0.0000 XXYY= -95.0909 XXZZ= -83.0878 YYZZ= -47.5685 XXYZ= -0.0001 YYXZ= -0.0003 ZZXY= 0.0000 N-N= 2.005017705696D+02 E-N=-9.383238280544D+02 KE= 2.299042941747D+02 Exact polarizability: 94.732 0.000 59.549 -0.001 0.000 21.369 Approx polarizability: 176.925 0.000 87.722 -0.003 0.000 32.019 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231036 0.000000363 0.000019895 2 6 -0.000463655 0.000099520 -0.000011390 3 6 0.000449547 0.000902807 0.000001489 4 6 0.000450191 -0.000902506 0.000006727 5 6 -0.000464086 -0.000099981 -0.000014330 6 1 -0.000022145 0.000101200 -0.000001296 7 1 0.000044390 -0.000171630 0.000000574 8 1 0.000044166 0.000171414 0.000000785 9 1 -0.000022030 -0.000101114 -0.000001806 10 6 -0.000123074 -0.000000434 0.000002050 11 1 -0.000062387 -0.000174460 -0.000001104 12 1 -0.000061952 0.000174821 -0.000001594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902807 RMS 0.000274208 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 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.5017705696 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 200.5017705696 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) = -232.191076969 A.U. after 10 cycles Convg = 0.4964D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 58.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20503 -10.20033 -10.18346 -10.18315 -10.17701 Alpha occ. eigenvalues -- -10.17700 -0.85784 -0.75374 -0.70164 -0.62817 Alpha occ. eigenvalues -- -0.53794 -0.52598 -0.49999 -0.44010 -0.39613 Alpha occ. eigenvalues -- -0.38884 -0.36337 -0.36212 -0.34136 -0.25458 Alpha occ. eigenvalues -- -0.21240 Alpha virt. eigenvalues -- -0.06269 0.08686 0.10893 0.11279 0.12806 Alpha virt. eigenvalues -- 0.14074 0.17455 0.17709 0.17844 0.24985 Alpha virt. eigenvalues -- 0.25957 0.32752 0.36944 0.38886 0.45300 Alpha virt. eigenvalues -- 0.50576 0.52492 0.56647 0.57669 0.58141 Alpha virt. eigenvalues -- 0.60333 0.62331 0.62728 0.64550 0.66730 Alpha virt. eigenvalues -- 0.68285 0.68665 0.72867 0.81237 0.83192 Alpha virt. eigenvalues -- 0.84483 0.86037 0.86620 0.91129 0.92471 Alpha virt. eigenvalues -- 0.93572 0.95983 1.05666 1.09319 1.17320 Alpha virt. eigenvalues -- 1.17919 1.28835 1.32094 1.35464 1.37074 Alpha virt. eigenvalues -- 1.39506 1.46135 1.48715 1.53132 1.60393 Alpha virt. eigenvalues -- 1.66692 1.76150 1.77747 1.83601 1.97736 Alpha virt. eigenvalues -- 1.98268 2.03816 2.03929 2.09843 2.15559 Alpha virt. eigenvalues -- 2.18567 2.22800 2.28749 2.30654 2.34184 Alpha virt. eigenvalues -- 2.44238 2.49353 2.51610 2.65189 2.66591 Alpha virt. eigenvalues -- 2.72155 2.80251 3.00001 3.04889 3.08420 Alpha virt. eigenvalues -- 4.07207 4.09786 4.15984 4.17748 4.47359 Alpha virt. eigenvalues -- 4.56169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.563552 0.425229 -0.027296 -0.027296 0.425229 -0.045996 2 C 0.425229 5.037507 0.586364 -0.069272 -0.069608 0.361999 3 C -0.027296 0.586364 4.923030 0.448769 -0.069272 -0.048085 4 C -0.027296 -0.069272 0.448769 4.923029 0.586364 0.004569 5 C 0.425229 -0.069608 -0.069272 0.586364 5.037506 0.007457 6 H -0.045996 0.361999 -0.048085 0.004569 0.007457 0.601006 7 H 0.004295 -0.042715 0.359852 -0.044735 0.006840 -0.003063 8 H 0.004295 0.006840 -0.044735 0.359852 -0.042715 -0.000115 9 H -0.045996 0.007457 0.004569 -0.048085 0.361999 -0.000066 10 C 0.560461 -0.080778 0.010272 0.010272 -0.080778 -0.007054 11 H -0.013117 0.005192 -0.000138 -0.000181 -0.007399 -0.000073 12 H -0.013117 -0.007399 -0.000181 -0.000138 0.005192 0.004125 7 8 9 10 11 12 1 C 0.004295 0.004295 -0.045996 0.560461 -0.013117 -0.013117 2 C -0.042715 0.006840 0.007457 -0.080778 0.005192 -0.007399 3 C 0.359852 -0.044735 0.004569 0.010272 -0.000138 -0.000181 4 C -0.044735 0.359852 -0.048085 0.010272 -0.000181 -0.000138 5 C 0.006840 -0.042715 0.361999 -0.080778 -0.007399 0.005192 6 H -0.003063 -0.000115 -0.000066 -0.007054 -0.000073 0.004125 7 H 0.582025 -0.002058 -0.000115 -0.000257 0.000004 -0.000007 8 H -0.002058 0.582025 -0.003063 -0.000257 -0.000007 0.000004 9 H -0.000115 -0.003063 0.601006 -0.007054 0.004126 -0.000073 10 C -0.000257 -0.000257 -0.007054 5.312851 0.345239 0.345239 11 H 0.000004 -0.000007 0.004126 0.345239 0.561965 -0.043546 12 H -0.000007 0.000004 -0.000073 0.345239 -0.043546 0.561965 Mulliken atomic charges: 1 1 C 0.189757 2 C -0.160815 3 C -0.143149 4 C -0.143149 5 C -0.160815 6 H 0.125294 7 H 0.139934 8 H 0.139934 9 H 0.125294 10 C -0.408156 11 H 0.147935 12 H 0.147935 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.189757 2 C -0.035520 3 C -0.003215 4 C -0.003215 5 C -0.035520 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.112286 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.045157 2 C -0.017327 3 C -0.051710 4 C -0.051711 5 C -0.017327 6 H 0.035125 7 H 0.033835 8 H 0.033834 9 H 0.035125 10 C 0.002195 11 H 0.021558 12 H 0.021558 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.045157 2 C 0.017798 3 C -0.017875 4 C -0.017877 5 C 0.017798 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.045312 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 493.8219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1077 Y= 0.0000 Z= 0.0000 Tot= 0.1077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3644 YY= -32.2249 ZZ= -38.7195 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4052 YY= 1.5447 ZZ= -4.9499 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0301 YYY= 0.0000 ZZZ= 0.0000 XYY= -1.0819 XXY= 0.0000 XXZ= -0.0006 XZZ= 0.0372 YZZ= 0.0000 YYZ= 0.0005 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -384.6105 YYYY= -202.8015 ZZZZ= -40.2526 XXXY= 0.0001 XXXZ= -0.0010 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -0.0003 ZZZY= 0.0000 XXYY= -94.4868 XXZZ= -83.3199 YYZZ= -47.5754 XXYZ= -0.0001 YYXZ= -0.0004 ZZXY= 0.0000 N-N= 2.005017705696D+02 E-N=-9.382975056068D+02 KE= 2.299058448169D+02 Exact polarizability: 94.736 0.000 59.454 -0.001 0.000 21.369 Approx polarizability: 177.478 0.000 87.362 -0.003 0.000 32.026 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000927769 0.000000354 0.000019812 2 6 0.000462391 -0.000204325 -0.000011264 3 6 -0.000187438 -0.000744987 0.000001488 4 6 -0.000186799 0.000745292 0.000006732 5 6 0.000461967 0.000203867 -0.000014161 6 1 0.000153989 0.000033854 -0.000001302 7 1 -0.000129713 0.000169834 0.000000566 8 1 -0.000129938 -0.000170052 0.000000733 9 1 0.000154103 -0.000033767 -0.000001817 10 6 0.000368471 -0.000000429 0.000001832 11 1 -0.000019847 0.000097106 -0.000001066 12 1 -0.000019414 -0.000096748 -0.000001553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927769 RMS 0.000281322 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 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.5017705696 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 200.5017705831 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) = -232.191432445 A.U. after 10 cycles Convg = 0.2633D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 58.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20299 -10.19843 -10.18560 -10.18253 -10.17882 Alpha occ. eigenvalues -- -10.17584 -0.85766 -0.75236 -0.70207 -0.62767 Alpha occ. eigenvalues -- -0.53843 -0.52566 -0.49932 -0.43797 -0.39695 Alpha occ. eigenvalues -- -0.38820 -0.36312 -0.36305 -0.34048 -0.25361 Alpha occ. eigenvalues -- -0.21281 Alpha virt. eigenvalues -- -0.06172 0.08576 0.11003 0.11468 0.12813 Alpha virt. eigenvalues -- 0.14482 0.17047 0.17362 0.18095 0.25147 Alpha virt. eigenvalues -- 0.25991 0.32732 0.37113 0.38940 0.45326 Alpha virt. eigenvalues -- 0.50646 0.52651 0.56541 0.57667 0.58017 Alpha virt. eigenvalues -- 0.60274 0.62355 0.62891 0.64488 0.66744 Alpha virt. eigenvalues -- 0.68455 0.68540 0.72997 0.81131 0.83436 Alpha virt. eigenvalues -- 0.84428 0.86042 0.86528 0.90939 0.92774 Alpha virt. eigenvalues -- 0.93541 0.96047 1.05753 1.09334 1.17192 Alpha virt. eigenvalues -- 1.17905 1.28985 1.32189 1.35599 1.37130 Alpha virt. eigenvalues -- 1.39453 1.46098 1.48683 1.53105 1.60345 Alpha virt. eigenvalues -- 1.66900 1.76184 1.77720 1.83718 1.97733 Alpha virt. eigenvalues -- 1.98358 2.03801 2.03909 2.09967 2.15561 Alpha virt. eigenvalues -- 2.18676 2.22806 2.28706 2.30619 2.34268 Alpha virt. eigenvalues -- 2.44362 2.49494 2.51582 2.65274 2.66521 Alpha virt. eigenvalues -- 2.72106 2.80232 2.99924 3.04980 3.08488 Alpha virt. eigenvalues -- 4.07281 4.09799 4.15948 4.17874 4.47266 Alpha virt. eigenvalues -- 4.56260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.566667 0.427360 -0.027168 -0.027404 0.424584 -0.044446 2 C 0.427360 5.025164 0.586791 -0.068683 -0.069330 0.363825 3 C -0.027168 0.586791 4.927243 0.448746 -0.069703 -0.047477 4 C -0.027404 -0.068683 0.448746 4.932396 0.585005 0.004528 5 C 0.424584 -0.069330 -0.069703 0.585005 5.042725 0.007385 6 H -0.044446 0.363825 -0.047477 0.004528 0.007385 0.584532 7 H 0.004260 -0.041564 0.359260 -0.046522 0.006949 -0.003005 8 H 0.004444 0.007019 -0.046104 0.357124 -0.044875 -0.000115 9 H -0.045541 0.007546 0.004627 -0.050395 0.360421 -0.000067 10 C 0.560326 -0.079273 0.010262 0.010184 -0.080491 -0.006819 11 H -0.015366 0.005116 -0.000140 -0.000188 -0.007434 -0.000069 12 H -0.013304 -0.006997 -0.000171 -0.000126 0.005060 0.003911 7 8 9 10 11 12 1 C 0.004260 0.004444 -0.045541 0.560326 -0.015366 -0.013304 2 C -0.041564 0.007019 0.007546 -0.079273 0.005116 -0.006997 3 C 0.359260 -0.046104 0.004627 0.010262 -0.000140 -0.000171 4 C -0.046522 0.357124 -0.050395 0.010184 -0.000188 -0.000126 5 C 0.006949 -0.044875 0.360421 -0.080491 -0.007434 0.005060 6 H -0.003005 -0.000115 -0.000067 -0.006819 -0.000069 0.003911 7 H 0.587426 -0.002120 -0.000116 -0.000258 0.000004 -0.000007 8 H -0.002120 0.604589 -0.003226 -0.000263 -0.000007 0.000004 9 H -0.000116 -0.003226 0.612719 -0.007052 0.004165 -0.000076 10 C -0.000258 -0.000263 -0.007052 5.302078 0.346167 0.348504 11 H 0.000004 -0.000007 0.004165 0.346167 0.560348 -0.041552 12 H -0.000007 0.000004 -0.000076 0.348504 -0.041552 0.541860 Mulliken atomic charges: 1 1 C 0.185588 2 C -0.156975 3 C -0.146166 4 C -0.144664 5 C -0.160294 6 H 0.137816 7 H 0.135691 8 H 0.123531 9 H 0.116993 10 C -0.403368 11 H 0.148956 12 H 0.162893 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.185588 2 C -0.019160 3 C -0.010475 4 C -0.021133 5 C -0.043301 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.091519 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.066746 2 C -0.005592 3 C -0.065667 4 C -0.051369 5 C -0.011708 6 H 0.044170 7 H 0.030474 8 H 0.020019 9 H 0.028723 10 C 0.020460 11 H 0.023215 12 H 0.034020 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066746 2 C 0.038578 3 C -0.035193 4 C -0.031350 5 C 0.017016 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.077695 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 493.7267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5629 Y= -0.2858 Z= 0.0000 Tot= 0.6313 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2292 YY= -32.2325 ZZ= -38.7192 XY= 0.0134 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4977 YY= 1.4945 ZZ= -4.9922 XY= 0.0134 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1676 YYY= -1.4076 ZZZ= 0.0000 XYY= -1.7551 XXY= -0.7291 XXZ= -0.0006 XZZ= -0.2595 YZZ= -0.1433 YYZ= 0.0005 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.3723 YYYY= -202.7468 ZZZZ= -40.2511 XXXY= 0.1822 XXXZ= -0.0009 YYYX= -0.0244 YYYZ= 0.0000 ZZZX= -0.0003 ZZZY= 0.0000 XXYY= -94.7844 XXZZ= -83.2013 YYZZ= -47.5727 XXYZ= -0.0001 YYXZ= -0.0004 ZZXY= -0.0028 N-N= 2.005017705831D+02 E-N=-9.383106727802D+02 KE= 2.299050850519D+02 Exact polarizability: 94.735 0.048 59.508 -0.001 0.000 21.369 Approx polarizability: 177.213 0.186 87.560 -0.003 0.000 32.023 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000397706 -0.000007277 0.000019846 2 6 0.000081926 0.000099974 -0.000011384 3 6 0.000373405 -0.000132205 0.000001502 4 6 -0.000115436 -0.000323732 0.000006712 5 6 -0.000060669 0.000220453 -0.000014166 6 1 0.000166864 0.000185323 -0.000001279 7 1 -0.000208657 0.000009291 0.000000559 8 1 0.000100578 0.000008970 0.000000767 9 1 -0.000038892 0.000081910 -0.000001841 10 6 0.000165213 -0.000347491 0.000001940 11 1 -0.000079845 0.000064859 -0.000001077 12 1 0.000013219 0.000139927 -0.000001579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397706 RMS 0.000149596 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 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.5017705696 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 200.5017705561 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) = -232.191432445 A.U. after 10 cycles Convg = 0.2632D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 8.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 58.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20299 -10.19843 -10.18560 -10.18253 -10.17882 Alpha occ. eigenvalues -- -10.17584 -0.85766 -0.75236 -0.70207 -0.62767 Alpha occ. eigenvalues -- -0.53843 -0.52566 -0.49932 -0.43797 -0.39695 Alpha occ. eigenvalues -- -0.38820 -0.36312 -0.36305 -0.34048 -0.25361 Alpha occ. eigenvalues -- -0.21281 Alpha virt. eigenvalues -- -0.06172 0.08576 0.11003 0.11468 0.12813 Alpha virt. eigenvalues -- 0.14482 0.17047 0.17362 0.18095 0.25147 Alpha virt. eigenvalues -- 0.25991 0.32732 0.37113 0.38940 0.45326 Alpha virt. eigenvalues -- 0.50646 0.52651 0.56541 0.57667 0.58017 Alpha virt. eigenvalues -- 0.60274 0.62355 0.62891 0.64488 0.66744 Alpha virt. eigenvalues -- 0.68455 0.68540 0.72997 0.81131 0.83436 Alpha virt. eigenvalues -- 0.84428 0.86042 0.86528 0.90939 0.92774 Alpha virt. eigenvalues -- 0.93541 0.96047 1.05753 1.09334 1.17192 Alpha virt. eigenvalues -- 1.17905 1.28985 1.32189 1.35599 1.37130 Alpha virt. eigenvalues -- 1.39453 1.46098 1.48683 1.53105 1.60345 Alpha virt. eigenvalues -- 1.66900 1.76184 1.77720 1.83718 1.97733 Alpha virt. eigenvalues -- 1.98358 2.03801 2.03909 2.09967 2.15561 Alpha virt. eigenvalues -- 2.18676 2.22806 2.28706 2.30619 2.34268 Alpha virt. eigenvalues -- 2.44362 2.49494 2.51582 2.65274 2.66521 Alpha virt. eigenvalues -- 2.72106 2.80232 2.99924 3.04980 3.08488 Alpha virt. eigenvalues -- 4.07281 4.09799 4.15948 4.17874 4.47266 Alpha virt. eigenvalues -- 4.56260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.566667 0.424584 -0.027404 -0.027168 0.427360 -0.045541 2 C 0.424584 5.042726 0.585004 -0.069703 -0.069330 0.360421 3 C -0.027404 0.585004 4.932396 0.448746 -0.068683 -0.050395 4 C -0.027168 -0.069703 0.448746 4.927242 0.586792 0.004627 5 C 0.427360 -0.069330 -0.068683 0.586792 5.025163 0.007546 6 H -0.045541 0.360421 -0.050395 0.004627 0.007546 0.612719 7 H 0.004444 -0.044875 0.357124 -0.046104 0.007019 -0.003226 8 H 0.004260 0.006949 -0.046522 0.359259 -0.041564 -0.000116 9 H -0.044446 0.007385 0.004528 -0.047476 0.363825 -0.000067 10 C 0.560326 -0.080491 0.010184 0.010262 -0.079272 -0.007052 11 H -0.013304 0.005060 -0.000126 -0.000171 -0.006997 -0.000076 12 H -0.015366 -0.007434 -0.000188 -0.000140 0.005116 0.004165 7 8 9 10 11 12 1 C 0.004444 0.004260 -0.044446 0.560326 -0.013304 -0.015366 2 C -0.044875 0.006949 0.007385 -0.080491 0.005060 -0.007434 3 C 0.357124 -0.046522 0.004528 0.010184 -0.000126 -0.000188 4 C -0.046104 0.359259 -0.047476 0.010262 -0.000171 -0.000140 5 C 0.007019 -0.041564 0.363825 -0.079272 -0.006997 0.005116 6 H -0.003226 -0.000116 -0.000067 -0.007052 -0.000076 0.004165 7 H 0.604588 -0.002120 -0.000115 -0.000263 0.000004 -0.000007 8 H -0.002120 0.587426 -0.003005 -0.000258 -0.000007 0.000004 9 H -0.000115 -0.003005 0.584532 -0.006819 0.003911 -0.000069 10 C -0.000263 -0.000258 -0.006819 5.302078 0.348504 0.346167 11 H 0.000004 -0.000007 0.003911 0.348504 0.541860 -0.041552 12 H -0.000007 0.000004 -0.000069 0.346167 -0.041552 0.560348 Mulliken atomic charges: 1 1 C 0.185588 2 C -0.160294 3 C -0.144664 4 C -0.146166 5 C -0.156975 6 H 0.116993 7 H 0.123531 8 H 0.135691 9 H 0.137816 10 C -0.403368 11 H 0.162893 12 H 0.148956 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.185588 2 C -0.043301 3 C -0.021133 4 C -0.010475 5 C -0.019160 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.091519 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.066746 2 C -0.011708 3 C -0.051368 4 C -0.065668 5 C -0.005591 6 H 0.028723 7 H 0.020019 8 H 0.030474 9 H 0.044170 10 C 0.020460 11 H 0.034019 12 H 0.023215 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066746 2 C 0.017015 3 C -0.031349 4 C -0.035194 5 C 0.038579 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.077695 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 493.7267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5629 Y= 0.2858 Z= 0.0000 Tot= 0.6313 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2292 YY= -32.2325 ZZ= -38.7192 XY= -0.0134 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4977 YY= 1.4945 ZZ= -4.9922 XY= -0.0134 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1676 YYY= 1.4076 ZZZ= 0.0000 XYY= -1.7551 XXY= 0.7291 XXZ= -0.0006 XZZ= -0.2595 YZZ= 0.1433 YYZ= 0.0005 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.3723 YYYY= -202.7468 ZZZZ= -40.2511 XXXY= -0.1821 XXXZ= -0.0009 YYYX= 0.0244 YYYZ= 0.0002 ZZZX= -0.0003 ZZZY= 0.0000 XXYY= -94.7844 XXZZ= -83.2013 YYZZ= -47.5727 XXYZ= -0.0001 YYXZ= -0.0004 ZZXY= 0.0028 N-N= 2.005017705561D+02 E-N=-9.383106727734D+02 KE= 2.299050850515D+02 Exact polarizability: 94.735 -0.048 59.508 -0.001 0.000 21.369 Approx polarizability: 177.213 -0.186 87.560 -0.003 0.000 32.023 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000397709 0.000007994 0.000019854 2 6 -0.000060243 -0.000220911 -0.000011265 3 6 -0.000116075 0.000324037 0.000001472 4 6 0.000374048 0.000132505 0.000006744 5 6 0.000081498 -0.000100434 -0.000014320 6 1 -0.000039006 -0.000081824 -0.000001319 7 1 0.000100803 -0.000009186 0.000000581 8 1 -0.000208883 -0.000009509 0.000000751 9 1 0.000166980 -0.000185234 -0.000001782 10 6 0.000165217 0.000346628 0.000001945 11 1 0.000012782 -0.000139569 -0.000001093 12 1 -0.000079413 -0.000064498 -0.000001568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397709 RMS 0.000149635 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 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.5017705696 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 200.5017705696 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) = -232.191364365 A.U. after 7 cycles Convg = 0.9372D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 58.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20298 -10.19842 -10.18421 -10.18390 -10.17733 Alpha occ. eigenvalues -- -10.17732 -0.85764 -0.75235 -0.70206 -0.62764 Alpha occ. eigenvalues -- -0.53839 -0.52567 -0.49929 -0.43796 -0.39686 Alpha occ. eigenvalues -- -0.38830 -0.36310 -0.36305 -0.34051 -0.25359 Alpha occ. eigenvalues -- -0.21282 Alpha virt. eigenvalues -- -0.06170 0.08580 0.10999 0.11523 0.12839 Alpha virt. eigenvalues -- 0.14445 0.17186 0.17614 0.17671 0.25156 Alpha virt. eigenvalues -- 0.25983 0.32732 0.37112 0.38939 0.45326 Alpha virt. eigenvalues -- 0.50644 0.52656 0.56571 0.57677 0.57977 Alpha virt. eigenvalues -- 0.60270 0.62385 0.62869 0.64484 0.66756 Alpha virt. eigenvalues -- 0.68461 0.68524 0.72997 0.81145 0.83452 Alpha virt. eigenvalues -- 0.84477 0.85985 0.86523 0.90933 0.92775 Alpha virt. eigenvalues -- 0.93544 0.96037 1.05759 1.09329 1.17198 Alpha virt. eigenvalues -- 1.17899 1.28986 1.32191 1.35598 1.37132 Alpha virt. eigenvalues -- 1.39454 1.46097 1.48684 1.53103 1.60345 Alpha virt. eigenvalues -- 1.66901 1.76185 1.77722 1.83718 1.97734 Alpha virt. eigenvalues -- 1.98360 2.03815 2.03896 2.09968 2.15562 Alpha virt. eigenvalues -- 2.18677 2.22805 2.28710 2.30617 2.34269 Alpha virt. eigenvalues -- 2.44362 2.49495 2.51582 2.65276 2.66522 Alpha virt. eigenvalues -- 2.72108 2.80231 2.99926 3.04979 3.08488 Alpha virt. eigenvalues -- 4.07284 4.09801 4.15948 4.17874 4.47267 Alpha virt. eigenvalues -- 4.56260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.566575 0.426031 -0.027297 -0.027297 0.426031 -0.044992 2 C 0.426031 5.033798 0.585924 -0.069191 -0.069350 0.362235 3 C -0.027297 0.585924 4.929722 0.448794 -0.069191 -0.048909 4 C -0.027297 -0.069191 0.448794 4.929720 0.585925 0.004576 5 C 0.426031 -0.069350 -0.069191 0.585925 5.033798 0.007464 6 H -0.044992 0.362235 -0.048909 0.004576 0.007464 0.598411 7 H 0.004350 -0.043199 0.358231 -0.046320 0.006985 -0.003113 8 H 0.004350 0.006985 -0.046321 0.358231 -0.043199 -0.000116 9 H -0.044992 0.007464 0.004576 -0.048909 0.362235 -0.000067 10 C 0.560305 -0.079883 0.010221 0.010221 -0.079883 -0.006932 11 H -0.014326 0.005088 -0.000133 -0.000180 -0.007211 -0.000072 12 H -0.014326 -0.007211 -0.000180 -0.000133 0.005088 0.004035 7 8 9 10 11 12 1 C 0.004350 0.004350 -0.044992 0.560305 -0.014326 -0.014326 2 C -0.043199 0.006985 0.007464 -0.079883 0.005088 -0.007211 3 C 0.358231 -0.046321 0.004576 0.010221 -0.000133 -0.000180 4 C -0.046320 0.358231 -0.048909 0.010221 -0.000180 -0.000133 5 C 0.006985 -0.043199 0.362235 -0.079883 -0.007211 0.005088 6 H -0.003113 -0.000116 -0.000067 -0.006932 -0.000072 0.004035 7 H 0.595934 -0.002119 -0.000116 -0.000260 0.000004 -0.000007 8 H -0.002119 0.595934 -0.003113 -0.000260 -0.000007 0.000004 9 H -0.000116 -0.003113 0.598411 -0.006932 0.004035 -0.000072 10 C -0.000260 -0.000260 -0.006932 5.302065 0.347385 0.347386 11 H 0.000004 -0.000007 0.004035 0.347385 0.551026 -0.041553 12 H -0.000007 0.000004 -0.000072 0.347386 -0.041553 0.551026 Mulliken atomic charges: 1 1 C 0.185589 2 C -0.158690 3 C -0.145439 4 C -0.145439 5 C -0.158690 6 H 0.127478 7 H 0.129630 8 H 0.129630 9 H 0.127478 10 C -0.403434 11 H 0.155943 12 H 0.155943 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.185589 2 C -0.031212 3 C -0.015809 4 C -0.015809 5 C -0.031212 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.091547 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.066674 2 C -0.008689 3 C -0.058531 4 C -0.058532 5 C -0.008689 6 H 0.036488 7 H 0.025257 8 H 0.025257 9 H 0.036488 10 C 0.020358 11 H 0.028633 12 H 0.028633 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066674 2 C 0.027799 3 C -0.033274 4 C -0.033275 5 C 0.027799 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.077624 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 493.7247 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5627 Y= 0.0000 Z= -0.1026 Tot= 0.5720 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2288 YY= -32.2302 ZZ= -38.7192 XY= 0.0000 XZ= -0.0015 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4973 YY= 1.4958 ZZ= -4.9931 XY= 0.0000 XZ= -0.0015 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1664 YYY= 0.0000 ZZZ= -0.1235 XYY= -1.7559 XXY= 0.0000 XXZ= -0.2280 XZZ= -0.2593 YZZ= 0.0000 YYZ= -0.1242 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.3633 YYYY= -202.7225 ZZZZ= -40.2512 XXXY= 0.0001 XXXZ= 0.0987 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -0.0037 ZZZY= 0.0000 XXYY= -94.7792 XXZZ= -83.2013 YYZZ= -47.5715 XXYZ= -0.0001 YYXZ= -0.0397 ZZXY= 0.0000 N-N= 2.005017705696D+02 E-N=-9.383109030808D+02 KE= 2.299050669454D+02 Exact polarizability: 94.733 0.000 59.500 -0.001 0.000 21.369 Approx polarizability: 177.212 0.000 87.540 -0.006 0.000 32.023 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396031 0.000000383 -0.000173983 2 6 0.000017380 -0.000058120 0.000340645 3 6 0.000121453 0.000080968 0.000242751 4 6 0.000122076 -0.000080657 0.000247993 5 6 0.000016954 0.000057645 0.000337726 6 1 0.000067459 0.000067360 -0.000253595 7 1 -0.000057510 0.000005114 -0.000238852 8 1 -0.000057735 -0.000005335 -0.000238663 9 1 0.000067575 -0.000067282 -0.000254107 10 6 0.000158077 -0.000000434 0.000479277 11 1 -0.000030065 -0.000044510 -0.000244352 12 1 -0.000029633 0.000044867 -0.000244840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479277 RMS 0.000185258 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 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.5017705696 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 200.5017705696 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) = -232.191364350 A.U. after 8 cycles Convg = 0.6295D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 58.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20298 -10.19842 -10.18421 -10.18390 -10.17733 Alpha occ. eigenvalues -- -10.17732 -0.85764 -0.75235 -0.70206 -0.62764 Alpha occ. eigenvalues -- -0.53839 -0.52567 -0.49929 -0.43796 -0.39686 Alpha occ. eigenvalues -- -0.38830 -0.36310 -0.36305 -0.34051 -0.25359 Alpha occ. eigenvalues -- -0.21282 Alpha virt. eigenvalues -- -0.06170 0.08580 0.10999 0.11523 0.12839 Alpha virt. eigenvalues -- 0.14445 0.17186 0.17614 0.17671 0.25156 Alpha virt. eigenvalues -- 0.25983 0.32732 0.37112 0.38939 0.45326 Alpha virt. eigenvalues -- 0.50644 0.52656 0.56571 0.57677 0.57977 Alpha virt. eigenvalues -- 0.60270 0.62385 0.62869 0.64484 0.66756 Alpha virt. eigenvalues -- 0.68461 0.68524 0.72997 0.81145 0.83452 Alpha virt. eigenvalues -- 0.84477 0.85986 0.86523 0.90933 0.92775 Alpha virt. eigenvalues -- 0.93544 0.96037 1.05759 1.09329 1.17198 Alpha virt. eigenvalues -- 1.17899 1.28986 1.32191 1.35598 1.37132 Alpha virt. eigenvalues -- 1.39454 1.46097 1.48684 1.53103 1.60345 Alpha virt. eigenvalues -- 1.66901 1.76185 1.77722 1.83718 1.97734 Alpha virt. eigenvalues -- 1.98360 2.03815 2.03896 2.09968 2.15562 Alpha virt. eigenvalues -- 2.18677 2.22806 2.28710 2.30617 2.34269 Alpha virt. eigenvalues -- 2.44362 2.49495 2.51582 2.65276 2.66522 Alpha virt. eigenvalues -- 2.72108 2.80231 2.99926 3.04979 3.08488 Alpha virt. eigenvalues -- 4.07284 4.09801 4.15948 4.17874 4.47267 Alpha virt. eigenvalues -- 4.56260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.566578 0.426031 -0.027296 -0.027296 0.426031 -0.044992 2 C 0.426031 5.033794 0.585924 -0.069191 -0.069350 0.362236 3 C -0.027296 0.585924 4.929723 0.448794 -0.069191 -0.048909 4 C -0.027296 -0.069191 0.448794 4.929724 0.585924 0.004576 5 C 0.426031 -0.069350 -0.069191 0.585924 5.033793 0.007464 6 H -0.044992 0.362236 -0.048909 0.004576 0.007464 0.598410 7 H 0.004350 -0.043199 0.358231 -0.046321 0.006985 -0.003113 8 H 0.004350 0.006985 -0.046321 0.358231 -0.043199 -0.000116 9 H -0.044992 0.007464 0.004576 -0.048909 0.362236 -0.000067 10 C 0.560304 -0.079883 0.010221 0.010221 -0.079883 -0.006932 11 H -0.014326 0.005088 -0.000133 -0.000180 -0.007211 -0.000072 12 H -0.014326 -0.007211 -0.000180 -0.000133 0.005088 0.004035 7 8 9 10 11 12 1 C 0.004350 0.004350 -0.044992 0.560304 -0.014326 -0.014326 2 C -0.043199 0.006985 0.007464 -0.079883 0.005088 -0.007211 3 C 0.358231 -0.046321 0.004576 0.010221 -0.000133 -0.000180 4 C -0.046321 0.358231 -0.048909 0.010221 -0.000180 -0.000133 5 C 0.006985 -0.043199 0.362236 -0.079883 -0.007211 0.005088 6 H -0.003113 -0.000116 -0.000067 -0.006932 -0.000072 0.004035 7 H 0.595934 -0.002119 -0.000116 -0.000260 0.000004 -0.000007 8 H -0.002119 0.595935 -0.003113 -0.000260 -0.000007 0.000004 9 H -0.000116 -0.003113 0.598410 -0.006932 0.004035 -0.000072 10 C -0.000260 -0.000260 -0.006932 5.302066 0.347386 0.347386 11 H 0.000004 -0.000007 0.004035 0.347386 0.551026 -0.041553 12 H -0.000007 0.000004 -0.000072 0.347386 -0.041553 0.551026 Mulliken atomic charges: 1 1 C 0.185587 2 C -0.158687 3 C -0.145440 4 C -0.145441 5 C -0.158686 6 H 0.127478 7 H 0.129630 8 H 0.129630 9 H 0.127478 10 C -0.403434 11 H 0.155943 12 H 0.155943 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.185587 2 C -0.031209 3 C -0.015810 4 C -0.015811 5 C -0.031208 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.091548 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.066675 2 C -0.008687 3 C -0.058532 4 C -0.058534 5 C -0.008686 6 H 0.036489 7 H 0.025257 8 H 0.025256 9 H 0.036489 10 C 0.020357 11 H 0.028633 12 H 0.028633 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066675 2 C 0.027801 3 C -0.033275 4 C -0.033277 5 C 0.027803 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.077623 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 493.7247 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5627 Y= 0.0000 Z= 0.1026 Tot= 0.5720 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2288 YY= -32.2302 ZZ= -38.7192 XY= 0.0000 XZ= 0.0012 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4972 YY= 1.4959 ZZ= -4.9931 XY= 0.0000 XZ= 0.0012 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1664 YYY= 0.0000 ZZZ= 0.1235 XYY= -1.7560 XXY= 0.0000 XXZ= 0.2269 XZZ= -0.2593 YZZ= 0.0000 YYZ= 0.1253 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.3637 YYYY= -202.7223 ZZZZ= -40.2512 XXXY= 0.0000 XXXZ= -0.1004 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0031 ZZZY= 0.0000 XXYY= -94.7793 XXZZ= -83.2014 YYZZ= -47.5715 XXYZ= -0.0001 YYXZ= 0.0390 ZZXY= 0.0000 N-N= 2.005017705696D+02 E-N=-9.383108990499D+02 KE= 2.299050661681D+02 Exact polarizability: 94.733 0.000 59.500 -0.001 0.000 21.369 Approx polarizability: 177.212 0.000 87.540 -0.001 0.000 32.023 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000395993 0.000000354 0.000213698 2 6 0.000017388 -0.000058194 -0.000363292 3 6 0.000121313 0.000080893 -0.000239776 4 6 0.000121943 -0.000080596 -0.000234536 5 6 0.000016959 0.000057740 -0.000366209 6 1 0.000067477 0.000067417 0.000250994 7 1 -0.000057463 0.000005099 0.000239989 8 1 -0.000057683 -0.000005310 0.000240178 9 1 0.000067594 -0.000067335 0.000250481 10 6 0.000158192 -0.000000426 -0.000475396 11 1 -0.000030080 -0.000044501 0.000242178 12 1 -0.000029645 0.000044858 0.000241690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475396 RMS 0.000187881 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 2.2149257066D-04 Isotropic polarizability= 58.54 Bohr**3. 1 2 3 1 0.947336D+02 2 0.682900D-05 0.595032D+02 3 -0.107421D-02 0.311518D-04 0.213689D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.0592498240D-07 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 3.4973488744D-03 Max difference in off-diagonal hyperpolarizabilities= 8.1605499733D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.105591D+01 K= 2 block: 1 2 1 -0.192995D-04 2 0.252469D+02 -0.161002D-03 K= 3 block: 1 2 3 1 -0.197414D-02 2 -0.790466D-03 0.567472D-02 3 -0.442391D-01 -0.246032D-05 -0.447079D-03 Full mass-weighted force constant matrix: Low frequencies --- -11.5863 -10.8328 -5.8660 -0.0006 0.0005 0.0007 Low frequencies --- 210.6444 341.2491 493.2116 Diagonal vibrational polarizability: 1.0784144 0.4634853 6.3180844 Diagonal vibrational hyperpolarizability: -21.9633881 0.0000309 -0.0113127 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 -- 210.6441 341.2442 493.2116 Red. masses -- 3.3551 2.3035 1.8605 Frc consts -- 0.0877 0.1580 0.2666 IR Inten -- 2.8346 0.3234 0.0000 Raman Activ -- 0.0132 2.6289 0.6378 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.23 0.00 0.16 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.19 -0.09 0.10 0.00 0.00 0.00 -0.12 3 6 0.00 0.00 -0.14 -0.06 -0.04 0.00 0.00 0.00 0.15 4 6 0.00 0.00 -0.14 0.06 -0.04 0.00 0.00 0.00 -0.15 5 6 0.00 0.00 0.19 0.09 0.10 0.00 0.00 0.00 0.12 6 1 0.00 0.00 0.24 -0.23 0.15 0.00 0.00 0.00 0.05 7 1 0.00 0.00 -0.37 -0.12 -0.13 0.00 0.00 0.00 0.50 8 1 0.00 0.00 -0.37 0.12 -0.13 0.00 0.00 0.00 -0.50 9 1 0.00 0.00 0.24 0.23 0.15 0.00 0.00 0.00 -0.05 10 6 0.00 0.00 -0.23 0.00 -0.21 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.44 -0.38 -0.44 0.00 0.00 0.00 0.46 12 1 0.00 0.00 -0.44 0.38 -0.44 0.00 0.00 0.00 -0.46 4 5 6 A A A Frequencies -- 643.7661 677.9430 694.6255 Red. masses -- 1.9867 4.7520 1.3052 Frc consts -- 0.4851 1.2868 0.3711 IR Inten -- 23.9894 0.0590 0.0000 Raman Activ -- 3.5398 12.0917 0.4510 Depolar (P) -- 0.7500 0.3104 0.7500 Depolar (U) -- 0.8571 0.4738 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.24 0.26 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.10 -0.13 -0.11 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.07 -0.19 -0.03 0.00 0.00 0.00 0.12 4 6 0.00 0.00 0.07 -0.19 0.03 0.00 0.00 0.00 -0.12 5 6 0.00 0.00 -0.10 -0.13 0.11 0.00 0.00 0.00 0.01 6 1 0.00 0.00 -0.60 -0.37 -0.03 0.00 0.00 0.00 -0.57 7 1 0.00 0.00 -0.27 -0.11 0.09 0.00 0.00 0.00 -0.02 8 1 0.00 0.00 -0.27 -0.11 -0.09 0.00 0.00 0.00 0.02 9 1 0.00 0.00 -0.60 -0.37 0.03 0.00 0.00 0.00 0.57 10 6 0.00 0.00 -0.01 0.38 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.15 0.42 0.01 0.00 0.00 0.00 -0.41 12 1 0.00 0.00 -0.15 0.42 -0.01 0.00 0.00 0.00 0.41 7 8 9 A A A Frequencies -- 783.9585 801.4166 804.7562 Red. masses -- 1.2443 1.6963 6.0397 Frc consts -- 0.4506 0.6419 2.3046 IR Inten -- 0.0000 43.7832 1.6444 Raman Activ -- 9.7750 8.5935 1.7047 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.22 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.12 0.21 0.08 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 0.03 0.30 -0.24 0.00 4 6 0.00 0.00 0.02 0.00 0.00 0.03 -0.30 -0.24 0.00 5 6 0.00 0.00 0.10 0.00 0.00 0.12 -0.21 0.08 0.00 6 1 0.00 0.00 0.35 0.00 0.00 -0.42 -0.11 0.19 0.00 7 1 0.00 0.00 0.26 0.00 0.00 -0.52 0.42 -0.07 0.00 8 1 0.00 0.00 -0.26 0.00 0.00 -0.52 -0.42 -0.07 0.00 9 1 0.00 0.00 -0.35 0.00 0.00 -0.42 0.11 0.19 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 11 1 0.00 0.00 -0.55 0.00 0.00 0.15 -0.19 -0.04 0.00 12 1 0.00 0.00 0.55 0.00 0.00 0.15 0.19 -0.04 0.00 10 11 12 A A A Frequencies -- 914.2109 925.8183 940.1171 Red. masses -- 2.7125 1.2682 1.3725 Frc consts -- 1.3357 0.6405 0.7147 IR Inten -- 7.5050 2.7333 0.0000 Raman Activ -- 6.3234 0.1766 1.8613 Depolar (P) -- 0.4701 0.7500 0.7500 Depolar (U) -- 0.6395 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 2 6 -0.06 0.26 0.00 0.00 0.00 -0.07 0.00 0.00 0.06 3 6 0.05 -0.04 0.00 0.00 0.00 0.08 0.00 0.00 -0.11 4 6 0.05 0.04 0.00 0.00 0.00 0.08 0.00 0.00 0.11 5 6 -0.06 -0.26 0.00 0.00 0.00 -0.07 0.00 0.00 -0.06 6 1 -0.30 0.35 0.00 0.00 0.00 0.46 0.00 0.00 -0.32 7 1 -0.20 -0.40 0.00 0.00 0.00 -0.49 0.00 0.00 0.62 8 1 -0.20 0.40 0.00 0.00 0.00 -0.49 0.00 0.00 -0.62 9 1 -0.30 -0.35 0.00 0.00 0.00 0.46 0.00 0.00 0.32 10 6 0.07 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 11 1 0.10 0.01 0.00 0.00 0.00 -0.19 0.00 0.00 0.01 12 1 0.10 -0.01 0.00 0.00 0.00 -0.19 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 961.0884 973.4732 1009.1040 Red. masses -- 1.3866 1.5744 2.9979 Frc consts -- 0.7546 0.8791 1.7986 IR Inten -- 38.4694 2.5536 3.1647 Raman Activ -- 1.8636 0.2425 10.1810 Depolar (P) -- 0.7500 0.7500 0.1371 Depolar (U) -- 0.8571 0.8571 0.2412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 -0.07 0.00 0.01 0.00 0.00 2 6 0.00 0.00 -0.03 -0.01 0.11 0.00 0.01 0.14 0.00 3 6 0.00 0.00 0.02 0.02 -0.03 0.00 -0.07 0.26 0.00 4 6 0.00 0.00 0.02 -0.02 -0.03 0.00 -0.07 -0.26 0.00 5 6 0.00 0.00 -0.03 0.01 0.11 0.00 0.01 -0.14 0.00 6 1 0.00 0.00 0.16 -0.15 0.17 0.00 0.24 0.07 0.00 7 1 0.00 0.00 -0.13 -0.04 -0.11 0.00 0.12 0.57 0.00 8 1 0.00 0.00 -0.13 0.04 -0.11 0.00 0.12 -0.57 0.00 9 1 0.00 0.00 0.16 0.15 0.17 0.00 0.24 -0.07 0.00 10 6 0.00 0.00 -0.17 0.00 -0.14 0.00 0.05 0.00 0.00 11 1 0.00 0.00 0.66 0.60 0.23 0.00 0.08 0.01 0.00 12 1 0.00 0.00 0.66 -0.60 0.23 0.00 0.08 -0.01 0.00 16 17 18 A A A Frequencies -- 1116.7468 1118.6308 1268.5747 Red. masses -- 1.0999 1.1463 1.7742 Frc consts -- 0.8082 0.8451 1.6823 IR Inten -- 1.5413 7.5988 0.0619 Raman Activ -- 32.5180 8.2229 0.4075 Depolar (P) -- 0.4287 0.7500 0.7500 Depolar (U) -- 0.6002 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 2 6 0.02 0.01 0.00 0.05 0.06 0.00 -0.04 -0.04 0.00 3 6 -0.05 0.01 0.00 -0.02 -0.02 0.00 -0.04 -0.04 0.00 4 6 -0.05 -0.01 0.00 0.02 -0.02 0.00 0.04 -0.04 0.00 5 6 0.02 -0.01 0.00 -0.05 0.06 0.00 0.04 -0.04 0.00 6 1 0.51 -0.15 0.00 0.50 -0.09 0.00 0.42 -0.20 0.00 7 1 -0.30 -0.34 0.00 -0.28 -0.39 0.00 0.20 0.31 0.00 8 1 -0.30 0.34 0.00 0.28 -0.39 0.00 -0.20 0.31 0.00 9 1 0.51 0.15 0.00 -0.50 -0.09 0.00 -0.42 -0.20 0.00 10 6 0.04 0.00 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 11 1 0.07 0.01 0.00 -0.04 -0.01 0.00 0.31 0.11 0.00 12 1 0.07 -0.01 0.00 0.04 -0.01 0.00 -0.31 0.11 0.00 19 20 21 A A A Frequencies -- 1351.9961 1389.1088 1477.3043 Red. masses -- 2.3040 1.7119 1.3467 Frc consts -- 2.4813 1.9463 1.7317 IR Inten -- 0.0768 22.4981 0.0001 Raman Activ -- 1.3772 2.6738 38.2056 Depolar (P) -- 0.7500 0.2918 0.6680 Depolar (U) -- 0.8571 0.4518 0.8009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 0.00 0.07 0.00 0.00 0.12 0.00 0.00 2 6 0.12 -0.13 0.00 0.07 -0.06 0.00 0.01 0.05 0.00 3 6 -0.01 0.08 0.00 0.00 0.14 0.00 -0.05 -0.06 0.00 4 6 0.01 0.08 0.00 0.00 -0.14 0.00 -0.05 0.06 0.00 5 6 -0.12 -0.13 0.00 0.07 0.06 0.00 0.01 -0.05 0.00 6 1 -0.36 0.02 0.00 -0.38 0.09 0.00 0.15 0.01 0.00 7 1 -0.34 -0.39 0.00 -0.33 -0.32 0.00 0.07 0.12 0.00 8 1 0.34 -0.39 0.00 -0.33 0.32 0.00 0.07 -0.12 0.00 9 1 0.36 0.02 0.00 -0.38 -0.09 0.00 0.15 -0.01 0.00 10 6 0.00 -0.06 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 11 1 0.19 0.07 0.00 -0.28 -0.14 0.00 -0.57 -0.35 0.00 12 1 -0.19 0.07 0.00 -0.28 0.14 0.00 -0.57 0.35 0.00 22 23 24 A A A Frequencies -- 1552.7945 1637.9265 1719.2261 Red. masses -- 5.0169 5.0390 5.4148 Frc consts -- 7.1271 7.9649 9.4297 IR Inten -- 27.0879 0.0054 4.0383 Raman Activ -- 60.7232 0.5928 92.4817 Depolar (P) -- 0.1137 0.7500 0.2660 Depolar (U) -- 0.2041 0.8571 0.4202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 -0.04 0.00 0.48 0.00 0.00 2 6 0.31 0.06 0.00 0.27 0.06 0.00 -0.08 0.02 0.00 3 6 -0.25 -0.12 0.00 -0.30 -0.12 0.00 -0.01 0.00 0.00 4 6 -0.25 0.12 0.00 0.30 -0.12 0.00 -0.01 0.00 0.00 5 6 0.31 -0.06 0.00 -0.27 0.06 0.00 -0.08 -0.02 0.00 6 1 -0.26 0.29 0.00 -0.15 0.25 0.00 0.17 -0.05 0.00 7 1 -0.09 0.17 0.00 0.05 0.47 0.00 0.00 0.00 0.00 8 1 -0.09 -0.17 0.00 -0.05 0.47 0.00 0.00 0.00 0.00 9 1 -0.26 -0.29 0.00 0.15 0.25 0.00 0.17 0.05 0.00 10 6 -0.09 0.00 0.00 0.00 0.03 0.00 -0.39 0.00 0.00 11 1 0.28 0.23 0.00 -0.05 -0.01 0.00 0.26 0.45 0.00 12 1 0.28 -0.23 0.00 0.05 -0.01 0.00 0.26 -0.45 0.00 25 26 27 A A A Frequencies -- 3164.9485 3219.0325 3229.0195 Red. masses -- 1.0591 1.0870 1.0887 Frc consts -- 6.2504 6.6364 6.6878 IR Inten -- 7.3576 3.5861 11.3086 Raman Activ -- 100.6960 96.9034 74.4625 Depolar (P) -- 0.1083 0.7500 0.5959 Depolar (U) -- 0.1954 0.8571 0.7468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 3 6 0.00 0.00 0.00 -0.05 0.03 0.00 -0.04 0.03 0.00 4 6 0.00 0.00 0.00 0.05 0.03 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 6 1 0.01 0.01 0.00 0.09 0.28 0.00 0.14 0.41 0.00 7 1 0.00 0.00 0.00 0.53 -0.36 0.00 0.45 -0.32 0.00 8 1 0.00 0.00 0.00 -0.53 -0.36 0.00 0.45 0.32 0.00 9 1 0.01 -0.01 0.00 -0.09 0.28 0.00 0.14 -0.41 0.00 10 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.36 0.61 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 12 1 -0.36 -0.61 0.00 0.00 0.00 0.00 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 3246.1081 3246.6737 3251.8265 Red. masses -- 1.1010 1.1161 1.1058 Frc consts -- 6.8356 6.9313 6.8896 IR Inten -- 13.5732 14.9972 5.7325 Raman Activ -- 9.6874 72.5643 239.2002 Depolar (P) -- 0.7500 0.7500 0.1198 Depolar (U) -- 0.8571 0.8571 0.2140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.05 0.00 0.00 0.01 0.00 -0.02 -0.05 0.00 3 6 -0.03 0.01 0.00 -0.01 0.00 0.00 0.04 -0.02 0.00 4 6 0.03 0.01 0.00 0.01 0.00 0.00 0.04 0.02 0.00 5 6 -0.02 0.05 0.00 0.00 0.01 0.00 -0.02 0.05 0.00 6 1 -0.20 -0.59 0.00 -0.04 -0.13 0.00 0.18 0.52 0.00 7 1 0.24 -0.16 0.00 0.05 -0.04 0.00 -0.36 0.25 0.00 8 1 -0.24 -0.16 0.00 -0.05 -0.04 0.00 -0.36 -0.25 0.00 9 1 0.20 -0.59 0.00 0.04 -0.13 0.00 0.18 -0.52 0.00 10 6 0.00 -0.02 0.00 0.00 0.10 0.00 0.00 0.00 0.00 11 1 -0.08 0.13 0.00 0.36 -0.58 0.00 0.01 -0.01 0.00 12 1 0.08 0.13 0.00 -0.36 -0.58 0.00 0.01 0.01 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 220.16958 474.81016 694.97974 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.39340 0.18242 0.12463 Rotational constants (GHZ): 8.19705 3.80097 2.59683 Zero-point vibrational energy 258185.8 (Joules/Mol) 61.70789 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 303.07 490.97 709.62 926.23 975.41 (Kelvin) 999.41 1127.94 1153.06 1157.86 1315.34 1332.04 1352.62 1382.79 1400.61 1451.87 1606.75 1609.46 1825.19 1945.22 1998.62 2125.51 2234.12 2356.61 2473.58 4553.65 4631.46 4645.83 4670.42 4671.23 4678.65 Zero-point correction= 0.098338 (Hartree/Particle) Thermal correction to Energy= 0.103283 Thermal correction to Enthalpy= 0.104227 Thermal correction to Gibbs Free Energy= 0.070376 Sum of electronic and zero-point Energies= -232.092988 Sum of electronic and thermal Energies= -232.088043 Sum of electronic and thermal Enthalpies= -232.087099 Sum of electronic and thermal Free Energies= -232.120950 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 64.811 19.009 71.246 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.788 Vibrational 63.034 13.047 6.478 Vibration 1 0.643 1.825 2.038 Vibration 2 0.721 1.593 1.206 Vibration 3 0.849 1.265 0.675 Q Log10(Q) Ln(Q) Total Bot 0.425967D-32 -32.370625 -74.536118 Total V=0 0.726973D+13 12.861518 29.614741 Vib (Bot) 0.162898D-44 -44.788085 -103.128376 Vib (Bot) 1 0.942656D+00 -0.025647 -0.059054 Vib (Bot) 2 0.543713D+00 -0.264630 -0.609334 Vib (Bot) 3 0.335233D+00 -0.474654 -1.092930 Vib (V=0) 0.278009D+01 0.444058 1.022482 Vib (V=0) 1 0.156705D+01 0.195083 0.449196 Vib (V=0) 2 0.123866D+01 0.092953 0.214033 Vib (V=0) 3 0.110198D+01 0.042174 0.097109 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.964875D+05 4.984471 11.477169 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000314611 0.000019852 -0.000241870 2 6 -0.000020911 -0.000011326 0.000056624 3 6 0.000145214 0.000001487 0.000009533 4 6 0.000047481 0.000006731 0.000137950 5 6 0.000048665 -0.000014247 -0.000034748 6 1 0.000095135 -0.000001300 -0.000012886 7 1 -0.000042661 0.000000570 -0.000039804 8 1 -0.000049799 0.000000759 -0.000030872 9 1 0.000012316 -0.000001811 0.000095230 10 6 0.000126274 0.000001942 0.000097441 11 1 -0.000051331 -0.000001085 0.000017546 12 1 0.000004228 -0.000001574 -0.000054144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314611 RMS 0.000085725 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000315( 1) 0.000020( 13) -0.000242( 25) 2 C -0.000021( 2) -0.000011( 14) 0.000057( 26) 3 C 0.000145( 3) 0.000001( 15) 0.000010( 27) 4 C 0.000047( 4) 0.000007( 16) 0.000138( 28) 5 C 0.000049( 5) -0.000014( 17) -0.000035( 29) 6 H 0.000095( 6) -0.000001( 18) -0.000013( 30) 7 H -0.000043( 7) 0.000001( 19) -0.000040( 31) 8 H -0.000050( 8) 0.000001( 20) -0.000031( 32) 9 H 0.000012( 9) -0.000002( 21) 0.000095( 33) 10 C 0.000126( 10) 0.000002( 22) 0.000097( 34) 11 H -0.000051( 11) -0.000001( 23) 0.000018( 35) 12 H 0.000004( 12) -0.000002( 24) -0.000054( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000314611 RMS 0.000085725 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 --- 0.00559 0.00982 0.01333 0.02408 0.02757 Eigenvalues --- 0.04433 0.04741 0.05197 0.06785 0.07608 Eigenvalues --- 0.07761 0.07893 0.13696 0.14817 0.16412 Eigenvalues --- 0.19739 0.22471 0.22605 0.25848 0.35379 Eigenvalues --- 0.41194 0.57399 0.64953 0.77196 0.88495 Eigenvalues --- 0.98247 1.00893 1.32975 1.39890 1.42079 Angle between quadratic step and forces= 64.85 degrees. Linear search not attempted -- first point. TrRot= -0.000013 0.000000 -0.000011 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.13857 -0.00031 0.00000 -0.00055 -0.00057 -1.13914 Y1 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 Z1 -0.87368 -0.00024 0.00000 -0.00043 -0.00044 -0.87412 X2 -1.16824 -0.00002 0.00000 0.00029 0.00028 -1.16796 Y2 0.00014 -0.00001 0.00000 -0.00011 -0.00011 0.00003 Z2 1.91279 0.00006 0.00000 -0.00002 -0.00003 1.91276 X3 1.25786 0.00015 0.00000 0.00034 0.00033 1.25819 Y3 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00001 Z3 2.72286 0.00001 0.00000 0.00001 0.00000 2.72286 X4 2.95563 0.00005 0.00000 0.00010 0.00008 2.95571 Y4 -0.00010 0.00001 0.00000 0.00008 0.00008 -0.00002 Z4 0.51037 0.00014 0.00000 0.00033 0.00032 0.51069 X5 1.54530 0.00005 0.00000 0.00006 0.00005 1.54535 Y5 0.00010 -0.00001 0.00000 -0.00013 -0.00013 -0.00003 Z5 -1.62345 -0.00003 0.00000 0.00029 0.00028 -1.62318 X6 -2.87101 0.00010 0.00000 0.00114 0.00113 -2.86988 Y6 0.00024 0.00000 0.00000 -0.00020 -0.00019 0.00005 Z6 3.04953 -0.00001 0.00000 0.00086 0.00085 3.05038 X7 1.89501 -0.00004 0.00000 -0.00050 -0.00052 1.89449 Y7 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00002 Z7 4.67088 -0.00004 0.00000 0.00013 0.00012 4.67100 X8 5.00217 -0.00005 0.00000 0.00000 -0.00002 5.00215 Y8 -0.00017 0.00000 0.00000 0.00014 0.00013 -0.00004 Z8 0.62168 -0.00003 0.00000 -0.00052 -0.00053 0.62115 X9 2.20265 0.00001 0.00000 0.00114 0.00112 2.20378 Y9 0.00018 0.00000 0.00000 -0.00023 -0.00023 -0.00005 Z9 -3.56239 0.00010 0.00000 0.00088 0.00087 -3.56152 X10 -3.15394 0.00013 0.00000 -0.00034 -0.00036 -3.15430 Y10 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00001 Z10 -2.42019 0.00010 0.00000 -0.00026 -0.00027 -2.42046 X11 -2.94381 -0.00005 0.00000 -0.00098 -0.00099 -2.94480 Y11 -0.00011 0.00000 0.00000 0.00009 0.00009 -0.00001 Z11 -4.46347 0.00002 0.00000 -0.00028 -0.00029 -4.46376 X12 -5.07325 0.00000 0.00000 -0.00052 -0.00054 -5.07378 Y12 -0.00007 0.00000 0.00000 0.00009 0.00010 0.00003 Z12 -1.68845 -0.00005 0.00000 -0.00086 -0.00087 -1.68931 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.001128 0.001800 YES RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-3.083607D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H6|PCUSER|15-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Fluvene||0,1|C,-0.602504963,-0.0000 112159,-0.4623317115|C,-0.6182076278,0.0000720898,1.0122065551|C,0.665 6333861,-0.0000182847,1.4408770807|C,1.5640500841,-0.0000520072,0.2700 741596|C,0.8177382407,0.000054363,-0.8590953343|H,-1.5192705336,0.0001 292199,1.6137415178|H,1.002796894,-0.0000335939,2.4717218883|H,2.64703 27434,-0.0000912193,0.3289793439|H,1.1655933914,0.0000947634,-1.885133 981|C,-1.6689936797,-0.0000457914,-1.2807070242|H,-1.5577962342,-0.000 0569031,-2.3619673245|H,-2.6846466008,-0.0000371884,-0.8934867971||Ver sion=x86-Win32-G03RevB.04|State=1-A|HF=-232.1913262|RMSD=3.315e-009|RM SF=8.572e-005|Dipole=-0.1756457,-0.0000041,-0.1347822|DipoleDeriv=-0.1 915969,-0.0000033,-0.1501465,-0.0000156,0.1025827,-0.0000159,-0.150144 4,0.0000004,-0.1111414,0.0657864,-0.0000136,0.1532251,0.0000457,-0.186 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WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 49 minutes 37.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 23:54:11 2010.