Entering Gaussian System, Link 0=g03 Input=..\a0003.gjf Output=..\a0003.log Initial command: l1.exe .\gxx.inp ..\a0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2784. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 09-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------- # b3lyp/6-31g* opt pop=full gfprint freq=raman ---------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=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//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Propane (CH3CH2CH3) ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.2044 -0.49749 -0.00007 C 0.32739 -0.48639 0.00012 C 0.91424 0.92856 -0.00004 H -1.59988 -1.51983 0.00009 H -1.60339 0.01436 -0.88487 H -1.60362 0.01472 0.88443 H 0.69662 -1.03494 -0.87696 H 0.6964 -1.03463 0.87749 H 0.59022 1.49089 -0.88484 H 0.58997 1.49121 0.88446 H 2.01026 0.91013 0.00011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 estimate D2E/DX2 ! ! R2 R(1,4) 1.0962 estimate D2E/DX2 ! ! R3 R(1,5) 1.0973 estimate D2E/DX2 ! ! R4 R(1,6) 1.0973 estimate D2E/DX2 ! ! R5 R(2,3) 1.5318 estimate D2E/DX2 ! ! R6 R(2,7) 1.0984 estimate D2E/DX2 ! ! R7 R(2,8) 1.0984 estimate D2E/DX2 ! ! R8 R(3,9) 1.0973 estimate D2E/DX2 ! ! R9 R(3,10) 1.0973 estimate D2E/DX2 ! ! R10 R(3,11) 1.0962 estimate D2E/DX2 ! ! A1 A(2,1,4) 111.5634 estimate D2E/DX2 ! ! A2 A(2,1,5) 111.1204 estimate D2E/DX2 ! ! A3 A(2,1,6) 111.1202 estimate D2E/DX2 ! ! A4 A(4,1,5) 107.6966 estimate D2E/DX2 ! ! A5 A(4,1,6) 107.6967 estimate D2E/DX2 ! ! A6 A(5,1,6) 107.4536 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.9415 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4162 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4163 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4158 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.4158 estimate D2E/DX2 ! ! A12 A(7,2,8) 105.9986 estimate D2E/DX2 ! ! A13 A(2,3,9) 111.1203 estimate D2E/DX2 ! ! A14 A(2,3,10) 111.1202 estimate D2E/DX2 ! ! A15 A(2,3,11) 111.563 estimate D2E/DX2 ! ! A16 A(9,3,10) 107.4538 estimate D2E/DX2 ! ! A17 A(9,3,11) 107.6969 estimate D2E/DX2 ! ! A18 A(10,3,11) 107.697 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -179.9981 estimate D2E/DX2 ! ! D2 D(4,1,2,7) 57.8657 estimate D2E/DX2 ! ! D3 D(4,1,2,8) -57.862 estimate D2E/DX2 ! ! D4 D(5,1,2,3) 59.8004 estimate D2E/DX2 ! ! D5 D(5,1,2,7) -62.3357 estimate D2E/DX2 ! ! D6 D(5,1,2,8) -178.0634 estimate D2E/DX2 ! ! D7 D(6,1,2,3) -59.7965 estimate D2E/DX2 ! ! D8 D(6,1,2,7) 178.0673 estimate D2E/DX2 ! ! D9 D(6,1,2,8) 62.3396 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -59.7993 estimate D2E/DX2 ! ! D11 D(1,2,3,10) 59.7977 estimate D2E/DX2 ! ! D12 D(1,2,3,11) 179.9992 estimate D2E/DX2 ! ! D13 D(7,2,3,9) 62.337 estimate D2E/DX2 ! ! D14 D(7,2,3,10) -178.0659 estimate D2E/DX2 ! ! D15 D(7,2,3,11) -57.8644 estimate D2E/DX2 ! ! D16 D(8,2,3,9) 178.0642 estimate D2E/DX2 ! ! D17 D(8,2,3,10) -62.3388 estimate D2E/DX2 ! ! D18 D(8,2,3,11) 57.8627 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 56 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204397 -0.497490 -0.000067 2 6 0 0.327387 -0.486392 0.000125 3 6 0 0.914245 0.928563 -0.000043 4 1 0 -1.599875 -1.519829 0.000091 5 1 0 -1.603394 0.014361 -0.884873 6 1 0 -1.603616 0.014724 0.884429 7 1 0 0.696624 -1.034935 -0.876959 8 1 0 0.696404 -1.034635 0.877487 9 1 0 0.590221 1.490894 -0.884839 10 1 0 0.589972 1.491205 0.884464 11 1 0 2.010256 0.910132 0.000113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531824 0.000000 3 C 2.553873 1.531829 0.000000 4 H 1.096166 2.186854 3.509333 0.000000 5 H 1.097302 2.182175 2.820850 1.771133 0.000000 6 H 1.097303 2.182174 2.820818 1.771136 1.769302 7 H 2.161404 1.098413 2.161403 2.505644 2.528076 8 H 2.161404 1.098412 2.161402 2.505621 3.081457 9 H 2.820841 2.182179 1.097302 3.826758 2.644257 10 H 2.820827 2.182177 1.097303 3.826732 3.181584 11 H 3.509329 2.186853 1.096166 4.351753 3.826757 6 7 8 9 10 6 H 0.000000 7 H 3.081457 0.000000 8 H 2.528101 1.754446 0.000000 9 H 3.181557 2.528082 3.081455 0.000000 10 H 2.644206 3.081456 2.528091 1.769304 0.000000 11 H 3.826727 2.505627 2.505616 1.771136 1.771138 11 11 H 0.000000 Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 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 -1.276936 -0.259813 0.000067 2 6 0 -0.000002 0.586310 -0.000125 3 6 0 1.276937 -0.259814 0.000043 4 1 0 -2.175879 0.367469 -0.000091 5 1 0 -1.322125 -0.907229 0.884873 6 1 0 -1.322106 -0.907655 -0.884429 7 1 0 0.000010 1.247548 0.876959 8 1 0 -0.000005 1.247176 -0.877487 9 1 0 1.322132 -0.907244 0.884839 10 1 0 1.322100 -0.907640 -0.884464 11 1 0 2.175874 0.367475 -0.000113 --------------------------------------------------------------------- Rotational constants (GHZ): 29.4243175 8.3631510 7.4110328 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.413058949254 -0.490974742032 0.000126787225 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 -2.413058949254 -0.490974742032 0.000126787225 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 -2.413058949254 -0.490974742032 0.000126787225 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.413058949254 -0.490974742032 0.000126787225 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.000003454616 1.107965363429 -0.000235675457 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 -0.000003454616 1.107965363429 -0.000235675457 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 -0.000003454616 1.107965363429 -0.000235675457 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.000003454616 1.107965363429 -0.000235675457 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.413061415742 -0.490977015777 0.000081715178 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 2.413061415742 -0.490977015777 0.000081715178 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 2.413061415742 -0.490977015777 0.000081715178 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.413061415742 -0.490977015777 0.000081715178 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -4.111814923198 0.694414985910 -0.000172133813 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -4.111814923198 0.694414985910 -0.000172133813 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -2.498453660675 -1.714415223292 1.672167241674 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -2.498453660675 -1.714415223292 1.672167241674 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -2.498418147135 -1.715218776204 -1.671328781169 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -2.498418147135 -1.715218776204 -1.671328781169 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 0.000019774008 2.357524281501 1.657211936370 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 0.000019774008 2.357524281501 1.657211936370 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -0.000009215535 2.356820189767 -1.658210576433 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -0.000009215535 2.356820189767 -1.658210576433 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 2.498468154358 -1.714442437655 1.672103714712 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 2.498468154358 -1.714442437655 1.672103714712 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 25 S 3 bf 58 - 58 2.498407158022 -1.715191969501 -1.671395461951 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 26 S 1 bf 59 - 59 2.498407158022 -1.715191969501 -1.671395461951 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 27 S 3 bf 60 - 60 4.111806788922 0.694427315757 -0.000212901063 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 28 S 1 bf 61 - 61 4.111806788922 0.694427315757 -0.000212901063 0.1612777588D+00 0.1000000000D+01 There are 61 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. 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2634911548 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 61 RedAO= T NBF= 61 NBsUse= 61 1.00D-06 NBFU= 61 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) 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) 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. Keep R1 integrals in memory in canonical form, NReq= 2454920. 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) = -119.144248209 A.U. after 11 cycles Convg = 0.9063D-08 -V/T = 2.0107 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17823 -10.17000 -10.16999 -0.77405 -0.67563 Alpha occ. eigenvalues -- -0.58027 -0.45154 -0.43109 -0.39336 -0.37659 Alpha occ. eigenvalues -- -0.33322 -0.33258 -0.32439 Alpha virt. eigenvalues -- 0.09609 0.14798 0.14993 0.15007 0.17048 Alpha virt. eigenvalues -- 0.19390 0.19430 0.19684 0.22806 0.26674 Alpha virt. eigenvalues -- 0.51168 0.51867 0.54794 0.56038 0.58397 Alpha virt. eigenvalues -- 0.66814 0.70243 0.73922 0.78924 0.87370 Alpha virt. eigenvalues -- 0.88507 0.89059 0.91298 0.92166 0.95757 Alpha virt. eigenvalues -- 0.96931 0.98229 1.03541 1.38608 1.46475 Alpha virt. eigenvalues -- 1.48171 1.56422 1.74243 1.90384 1.92525 Alpha virt. eigenvalues -- 1.97111 2.03817 2.09340 2.23366 2.25586 Alpha virt. eigenvalues -- 2.32833 2.38649 2.41533 2.57186 2.67293 Alpha virt. eigenvalues -- 4.13709 4.27833 4.45982 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17823 -10.17000 -10.16999 -0.77405 -0.67563 1 1 C 1S 0.01270 -0.69841 0.70566 -0.10965 0.14143 2 2S 0.00037 -0.03529 0.03529 0.20712 -0.27391 3 2PX -0.00006 -0.00011 -0.00009 0.04981 0.02787 4 2PY -0.00009 0.00007 0.00001 0.02571 0.00087 5 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 6 3S 0.00468 0.01245 -0.01144 0.17001 -0.25822 7 3PX 0.00185 0.00097 -0.00021 0.00811 0.01448 8 3PY 0.00123 -0.00002 -0.00043 0.00370 0.00396 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00043 0.00642 -0.00654 0.00394 0.00368 11 4YY -0.00036 0.00638 -0.00653 0.00007 -0.00049 12 4ZZ -0.00021 0.00631 -0.00655 -0.00179 -0.00150 13 4XY -0.00018 0.00005 -0.00005 0.00365 0.00332 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.99288 -0.00010 -0.01829 -0.14643 0.00000 17 2S 0.04996 -0.00001 -0.00117 0.27883 0.00000 18 2PX 0.00000 -0.00015 0.00000 0.00000 0.14494 19 2PY -0.00005 0.00000 0.00015 -0.03887 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 21 3S -0.01937 0.00003 0.00570 0.22259 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0.00000 0.00000 -0.00001 0.00000 0.00000 51 2S 0.00001 -0.00017 -0.00040 0.00012 0.00008 52 7 H 1S 0.00000 -0.00014 -0.00015 -0.00024 -0.00010 53 2S 0.00014 -0.00231 -0.00231 -0.00355 -0.00171 54 8 H 1S 0.00000 -0.00014 -0.00015 -0.00024 -0.00010 55 2S 0.00014 -0.00231 -0.00231 -0.00355 -0.00171 56 9 H 1S -0.00168 0.02717 0.00007 0.03281 0.06325 57 2S -0.00069 0.01158 0.00005 0.02106 0.04088 58 10 H 1S -0.00168 0.02717 0.00007 0.03285 0.06321 59 2S -0.00069 0.01158 0.00005 0.02108 0.04085 60 11 H 1S -0.00169 0.02752 0.06389 0.03280 0.00000 61 2S -0.00075 0.01219 0.04133 0.02104 0.00000 36 37 38 39 40 36 3S 0.27865 37 3PX 0.00000 0.08535 38 3PY 0.00000 0.00000 0.08590 39 3PZ 0.00000 0.00000 0.00000 0.08799 40 4XX -0.00153 0.00000 0.00000 0.00000 0.00138 41 4YY -0.00053 0.00000 0.00000 0.00000 -0.00004 42 4ZZ 0.00082 0.00000 0.00000 0.00000 -0.00027 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00009 0.00016 0.00002 0.00000 0.00000 47 2S 0.00149 0.00231 0.00013 0.00000 -0.00002 48 5 H 1S -0.00035 -0.00029 0.00003 -0.00017 0.00000 49 2S -0.00206 -0.00101 0.00048 -0.00023 -0.00005 50 6 H 1S -0.00035 -0.00029 0.00003 -0.00017 0.00000 51 2S -0.00206 -0.00101 0.00048 -0.00023 -0.00005 52 7 H 1S -0.00262 -0.00149 -0.00230 -0.00047 -0.00001 53 2S -0.00851 -0.00437 -0.00747 -0.00263 -0.00030 54 8 H 1S -0.00262 -0.00149 -0.00230 -0.00047 -0.00001 55 2S -0.00851 -0.00437 -0.00747 -0.00264 -0.00030 56 9 H 1S 0.03540 0.00003 0.02160 0.04162 -0.00093 57 2S 0.01381 0.00003 0.02178 0.04161 -0.00241 58 10 H 1S 0.03540 0.00003 0.02163 0.04159 -0.00093 59 2S 0.01381 0.00003 0.02181 0.04159 -0.00241 60 11 H 1S 0.03268 0.04262 0.02077 0.00000 0.00308 61 2S 0.00976 0.04317 0.02070 0.00000 0.00367 41 42 43 44 45 41 4YY 0.00037 42 4ZZ 0.00012 0.00112 43 4XY 0.00000 0.00000 0.00116 44 4XZ 0.00000 0.00000 0.00000 0.00019 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00169 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00002 0.00002 0.00000 -0.00001 0.00001 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00002 0.00002 0.00000 -0.00001 0.00001 52 7 H 1S 0.00003 0.00000 0.00003 0.00002 0.00004 53 2S 0.00030 0.00020 0.00006 0.00011 0.00021 54 8 H 1S 0.00003 0.00000 0.00003 0.00002 0.00004 55 2S 0.00030 0.00020 0.00006 0.00011 0.00021 56 9 H 1S 0.00029 0.00261 0.00001 0.00004 0.00376 57 2S 0.00059 0.00269 0.00001 0.00001 0.00085 58 10 H 1S 0.00029 0.00261 0.00001 0.00004 0.00376 59 2S 0.00059 0.00268 0.00001 0.00001 0.00086 60 11 H 1S -0.00018 -0.00084 0.00367 0.00000 0.00000 61 2S -0.00037 -0.00239 0.00076 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.21206 47 2S 0.11006 0.14572 48 5 H 1S -0.00043 -0.00643 0.21167 49 2S -0.00648 -0.01796 0.11022 0.14850 50 6 H 1S -0.00043 -0.00643 -0.00043 -0.00670 0.21167 51 2S -0.00648 -0.01796 -0.00670 -0.01934 0.11022 52 7 H 1S -0.00001 -0.00044 -0.00001 -0.00060 0.00000 53 2S -0.00046 -0.00185 -0.00060 -0.00340 0.00038 54 8 H 1S -0.00001 -0.00044 0.00000 0.00042 -0.00001 55 2S -0.00046 -0.00185 0.00038 0.00452 -0.00060 56 9 H 1S 0.00000 0.00001 0.00000 0.00037 0.00000 57 2S 0.00000 -0.00003 0.00037 0.00401 -0.00002 58 10 H 1S 0.00000 0.00001 0.00000 -0.00002 0.00000 59 2S 0.00000 -0.00003 -0.00002 -0.00032 0.00037 60 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2S 0.00000 -0.00017 0.00001 -0.00003 0.00001 51 52 53 54 55 51 2S 0.14850 52 7 H 1S 0.00042 0.21491 53 2S 0.00452 0.11586 0.16172 54 8 H 1S -0.00060 -0.00049 -0.00778 0.21491 55 2S -0.00340 -0.00778 -0.02380 0.11586 0.16172 56 9 H 1S -0.00002 -0.00001 -0.00060 0.00000 0.00038 57 2S -0.00032 -0.00060 -0.00340 0.00042 0.00452 58 10 H 1S 0.00037 0.00000 0.00038 -0.00001 -0.00060 59 2S 0.00401 0.00042 0.00452 -0.00060 -0.00340 60 11 H 1S 0.00000 -0.00001 -0.00046 -0.00001 -0.00046 61 2S -0.00003 -0.00044 -0.00185 -0.00044 -0.00185 56 57 58 59 60 56 9 H 1S 0.21167 57 2S 0.11022 0.14850 58 10 H 1S -0.00043 -0.00670 0.21167 59 2S -0.00670 -0.01934 0.11022 0.14850 60 11 H 1S -0.00043 -0.00648 -0.00043 -0.00648 0.21206 61 2S -0.00643 -0.01796 -0.00643 -0.01796 0.11006 61 61 2S 0.14572 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.67742 3 2PX 0.70115 4 2PY 0.70495 5 2PZ 0.71258 6 3S 0.63433 7 3PX 0.30286 8 3PY 0.32879 9 3PZ 0.35341 10 4XX 0.00111 11 4YY -0.00155 12 4ZZ 0.00477 13 4XY 0.00923 14 4XZ 0.00164 15 4YZ 0.01216 16 2 C 1S 1.99203 17 2S 0.67971 18 2PX 0.68310 19 2PY 0.69817 20 2PZ 0.71663 21 3S 0.59094 22 3PX 0.23953 23 3PY 0.28748 24 3PZ 0.32791 25 4XX -0.00362 26 4YY -0.00256 27 4ZZ 0.00507 28 4XY 0.00901 29 4XZ 0.00323 30 4YZ 0.01442 31 3 C 1S 1.99186 32 2S 0.67742 33 2PX 0.70115 34 2PY 0.70495 35 2PZ 0.71258 36 3S 0.63433 37 3PX 0.30286 38 3PY 0.32879 39 3PZ 0.35341 40 4XX 0.00111 41 4YY -0.00154 42 4ZZ 0.00477 43 4XY 0.00923 44 4XZ 0.00164 45 4YZ 0.01216 46 4 H 1S 0.52721 47 2S 0.33174 48 5 H 1S 0.52678 49 2S 0.33267 50 6 H 1S 0.52678 51 2S 0.33267 52 7 H 1S 0.53139 53 2S 0.33553 54 8 H 1S 0.53139 55 2S 0.33553 56 9 H 1S 0.52678 57 2S 0.33267 58 10 H 1S 0.52678 59 2S 0.33267 60 11 H 1S 0.52721 61 2S 0.33174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054463 0.384473 -0.050957 0.373454 0.377891 0.377891 2 C 0.384473 4.909001 0.384472 -0.028695 -0.035665 -0.035665 3 C -0.050957 0.384472 5.054466 0.004614 -0.004015 -0.004016 4 H 0.373454 -0.028695 0.004614 0.577893 -0.031291 -0.031291 5 H 0.377891 -0.035665 -0.004015 -0.031291 0.580597 -0.033164 6 H 0.377891 -0.035665 -0.004016 -0.031291 -0.033164 0.580597 7 H -0.039546 0.381575 -0.039547 -0.002753 -0.004605 0.005325 8 H -0.039546 0.381575 -0.039547 -0.002753 0.005325 -0.004604 9 H -0.004015 -0.035665 0.377891 -0.000025 0.004749 -0.000351 10 H -0.004015 -0.035665 0.377891 -0.000025 -0.000351 0.004750 11 H 0.004614 -0.028696 0.373454 -0.000175 -0.000025 -0.000025 7 8 9 10 11 1 C -0.039546 -0.039546 -0.004015 -0.004015 0.004614 2 C 0.381575 0.381575 -0.035665 -0.035665 -0.028696 3 C -0.039547 -0.039547 0.377891 0.377891 0.373454 4 H -0.002753 -0.002753 -0.000025 -0.000025 -0.000175 5 H -0.004605 0.005325 0.004749 -0.000351 -0.000025 6 H 0.005325 -0.004604 -0.000351 0.004750 -0.000025 7 H 0.608352 -0.039841 -0.004605 0.005325 -0.002753 8 H -0.039841 0.608352 0.005325 -0.004605 -0.002753 9 H -0.004605 0.005325 0.580597 -0.033164 -0.031291 10 H 0.005325 -0.004605 -0.033164 0.580597 -0.031291 11 H -0.002753 -0.002753 -0.031291 -0.031291 0.577893 Mulliken atomic charges: 1 1 C -0.434706 2 C -0.241045 3 C -0.434706 4 H 0.141048 5 H 0.140554 6 H 0.140554 7 H 0.133073 8 H 0.133073 9 H 0.140554 10 H 0.140554 11 H 0.141048 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012550 2 C 0.025101 3 C -0.012550 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 227.5338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0559 Z= 0.0000 Tot= 0.0559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8858 YY= -21.5789 ZZ= -21.2371 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3185 YY= -0.0117 ZZ= 0.3302 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.1938 ZZZ= 0.0004 XYY= 0.0000 XXY= 1.2473 XXZ= -0.0003 XZZ= 0.0000 YZZ= -0.4663 YYZ= -0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -200.9457 YYYY= -69.1637 ZZZZ= -42.5044 XXXY= 0.0001 XXXZ= 0.0008 YYYX= 0.0000 YYYZ= 0.0040 ZZZX= 0.0007 ZZZY= 0.0016 XXYY= -44.7213 XXZZ= -41.3338 YYZZ= -16.8211 XXYZ= 0.0006 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 8.226349115479D+01 E-N=-4.391099034124D+02 KE= 1.178875454153D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17823 15.88534 2 (A)--O -10.17000 15.88323 3 (A)--O -10.16999 15.88197 4 (A)--O -0.77405 1.31841 5 (A)--O -0.67563 1.33916 6 (A)--O -0.58027 1.27149 7 (A)--O -0.45154 0.87147 8 (A)--O -0.43109 0.96268 9 (A)--O -0.39336 1.05144 10 (A)--O -0.37659 1.00860 11 (A)--O -0.33322 1.26066 12 (A)--O -0.33258 1.15774 13 (A)--O -0.32439 1.05159 14 (A)--V 0.09609 0.87871 15 (A)--V 0.14798 0.88494 16 (A)--V 0.14993 1.07961 17 (A)--V 0.15007 0.87480 18 (A)--V 0.17048 1.09034 19 (A)--V 0.19390 0.89707 20 (A)--V 0.19430 0.91226 21 (A)--V 0.19684 1.01052 22 (A)--V 0.22806 1.34928 23 (A)--V 0.26674 1.35753 24 (A)--V 0.51168 1.73031 25 (A)--V 0.51867 1.60918 26 (A)--V 0.54794 1.57369 27 (A)--V 0.56038 1.73046 28 (A)--V 0.58397 1.69719 29 (A)--V 0.66814 2.66694 30 (A)--V 0.70243 2.67492 31 (A)--V 0.73922 2.32060 32 (A)--V 0.78924 2.06324 33 (A)--V 0.87370 2.59067 34 (A)--V 0.88507 2.64439 35 (A)--V 0.89059 2.37927 36 (A)--V 0.91298 2.52804 37 (A)--V 0.92166 2.65399 38 (A)--V 0.95757 2.28915 39 (A)--V 0.96931 2.77462 40 (A)--V 0.98229 2.73319 41 (A)--V 1.03541 1.90374 42 (A)--V 1.38608 2.32227 43 (A)--V 1.46475 2.61139 44 (A)--V 1.48171 2.63082 45 (A)--V 1.56422 2.48882 46 (A)--V 1.74243 2.95851 47 (A)--V 1.90384 3.05782 48 (A)--V 1.92525 3.28580 49 (A)--V 1.97111 3.33845 50 (A)--V 2.03817 3.25166 51 (A)--V 2.09340 3.39368 52 (A)--V 2.23366 3.57976 53 (A)--V 2.25586 3.61055 54 (A)--V 2.32833 3.67524 55 (A)--V 2.38649 3.72136 56 (A)--V 2.41533 3.79309 57 (A)--V 2.57186 4.13986 58 (A)--V 2.67293 4.28697 59 (A)--V 4.13709 10.17204 60 (A)--V 4.27833 10.26520 61 (A)--V 4.45982 10.30374 Total kinetic energy from orbitals= 1.178875454153D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247365 0.000047489 0.000000167 2 6 0.000095271 -0.000137552 -0.000000886 3 6 0.000047930 0.000244680 -0.000000050 4 1 0.000022308 -0.000008963 0.000000067 5 1 0.000038331 -0.000022917 0.000051106 6 1 0.000038358 -0.000023583 -0.000051267 7 1 -0.000004789 0.000006446 -0.000112526 8 1 -0.000004625 0.000006120 0.000113441 9 1 0.000007188 -0.000044066 0.000051271 10 1 0.000007483 -0.000044256 -0.000051360 11 1 -0.000000091 -0.000023399 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247365 RMS 0.000077640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000148421 RMS 0.000043767 Search for a local minimum. Step number 1 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00345 0.00345 0.03467 0.04798 0.05428 Eigenvalues --- 0.05428 0.05492 0.05492 0.08396 0.12251 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21891 0.29255 0.29256 0.33858 Eigenvalues --- 0.33858 0.33982 0.33982 0.33982 0.33982 Eigenvalues --- 0.34110 0.341101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.87060780D-07. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020793 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89473 0.00015 0.00000 0.00051 0.00051 2.89523 R2 2.07145 0.00000 0.00000 0.00000 0.00000 2.07145 R3 2.07360 -0.00007 0.00000 -0.00019 -0.00019 2.07341 R4 2.07360 -0.00007 0.00000 -0.00020 -0.00020 2.07341 R5 2.89474 0.00015 0.00000 0.00050 0.00050 2.89524 R6 2.07570 0.00009 0.00000 0.00025 0.00025 2.07595 R7 2.07570 0.00009 0.00000 0.00025 0.00025 2.07595 R8 2.07360 -0.00007 0.00000 -0.00019 -0.00019 2.07341 R9 2.07360 -0.00007 0.00000 -0.00020 -0.00020 2.07341 R10 2.07145 0.00000 0.00000 0.00000 0.00000 2.07145 A1 1.94715 -0.00003 0.00000 -0.00016 -0.00016 1.94699 A2 1.93942 -0.00001 0.00000 -0.00009 -0.00009 1.93933 A3 1.93941 -0.00001 0.00000 -0.00009 -0.00009 1.93933 A4 1.87966 0.00002 0.00000 0.00015 0.00015 1.87981 A5 1.87966 0.00002 0.00000 0.00014 0.00014 1.87981 A6 1.87542 0.00001 0.00000 0.00006 0.00006 1.87548 A7 1.97120 0.00004 0.00000 0.00001 0.00001 1.97121 A8 1.90967 -0.00002 0.00000 -0.00018 -0.00018 1.90949 A9 1.90968 -0.00002 0.00000 -0.00018 -0.00018 1.90949 A10 1.90967 -0.00002 0.00000 -0.00018 -0.00018 1.90949 A11 1.90967 -0.00002 0.00000 -0.00018 -0.00018 1.90949 A12 1.85002 0.00005 0.00000 0.00075 0.00075 1.85078 A13 1.93941 -0.00001 0.00000 -0.00009 -0.00009 1.93933 A14 1.93941 -0.00001 0.00000 -0.00009 -0.00009 1.93933 A15 1.94714 -0.00003 0.00000 -0.00015 -0.00015 1.94699 A16 1.87542 0.00001 0.00000 0.00006 0.00006 1.87548 A17 1.87966 0.00002 0.00000 0.00014 0.00014 1.87981 A18 1.87967 0.00002 0.00000 0.00014 0.00014 1.87981 D1 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D2 1.00995 0.00002 0.00000 0.00033 0.00033 1.01028 D3 -1.00988 -0.00002 0.00000 -0.00037 -0.00037 -1.01025 D4 1.04371 0.00000 0.00000 -0.00004 -0.00004 1.04367 D5 -1.08796 0.00001 0.00000 0.00031 0.00031 -1.08765 D6 -3.10779 -0.00002 0.00000 -0.00039 -0.00039 -3.10818 D7 -1.04365 0.00000 0.00000 0.00000 0.00000 -1.04365 D8 3.10786 0.00002 0.00000 0.00035 0.00035 3.10821 D9 1.08803 -0.00001 0.00000 -0.00035 -0.00035 1.08768 D10 -1.04370 0.00000 0.00000 0.00003 0.00003 -1.04367 D11 1.04367 0.00000 0.00000 -0.00001 -0.00001 1.04366 D12 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D13 1.08799 -0.00001 0.00000 -0.00033 -0.00033 1.08766 D14 -3.10784 -0.00002 0.00000 -0.00036 -0.00036 -3.10820 D15 -1.00992 -0.00002 0.00000 -0.00035 -0.00035 -1.01027 D16 3.10781 0.00002 0.00000 0.00038 0.00038 3.10819 D17 -1.08802 0.00002 0.00000 0.00034 0.00034 -1.08767 D18 1.00990 0.00002 0.00000 0.00036 0.00036 1.01026 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000689 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.935260D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0973 -DE/DX = -0.0001 ! ! R4 R(1,6) 1.0973 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5318 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.0984 -DE/DX = 0.0001 ! ! R7 R(2,8) 1.0984 -DE/DX = 0.0001 ! ! R8 R(3,9) 1.0973 -DE/DX = -0.0001 ! ! R9 R(3,10) 1.0973 -DE/DX = -0.0001 ! ! R10 R(3,11) 1.0962 -DE/DX = 0.0 ! ! A1 A(2,1,4) 111.5634 -DE/DX = 0.0 ! ! A2 A(2,1,5) 111.1204 -DE/DX = 0.0 ! ! A3 A(2,1,6) 111.1202 -DE/DX = 0.0 ! ! A4 A(4,1,5) 107.6966 -DE/DX = 0.0 ! ! A5 A(4,1,6) 107.6967 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.4536 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9415 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.4162 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.4163 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.4158 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.4158 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.9986 -DE/DX = 0.0 ! ! A13 A(2,3,9) 111.1203 -DE/DX = 0.0 ! ! A14 A(2,3,10) 111.1202 -DE/DX = 0.0 ! ! A15 A(2,3,11) 111.563 -DE/DX = 0.0 ! ! A16 A(9,3,10) 107.4538 -DE/DX = 0.0 ! ! A17 A(9,3,11) 107.6969 -DE/DX = 0.0 ! ! A18 A(10,3,11) 107.697 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -179.9981 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) 57.8657 -DE/DX = 0.0 ! ! D3 D(4,1,2,8) -57.862 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) 59.8004 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) -62.3357 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) -178.0634 -DE/DX = 0.0 ! ! D7 D(6,1,2,3) -59.7965 -DE/DX = 0.0 ! ! D8 D(6,1,2,7) 178.0673 -DE/DX = 0.0 ! ! D9 D(6,1,2,8) 62.3396 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -59.7993 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) 59.7977 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) 179.9992 -DE/DX = 0.0 ! ! D13 D(7,2,3,9) 62.337 -DE/DX = 0.0 ! ! D14 D(7,2,3,10) -178.0659 -DE/DX = 0.0 ! ! D15 D(7,2,3,11) -57.8644 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) 178.0642 -DE/DX = 0.0 ! ! D17 D(8,2,3,10) -62.3388 -DE/DX = 0.0 ! ! D18 D(8,2,3,11) 57.8627 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C3H8|PCUSER|09-Dec-2010|0||# B3LYP/6 -31G* OPT POP=FULL GFPRINT FREQ=RAMAN||Propane (CH3CH2CH3)||0,1|C,-1.2 769357801,-0.2598126334,0.0000670943|C,-0.0000018099,0.5863100279,-0.0 001247127|C,1.2769371216,-0.2598138366,0.0000432432|H,-2.1758787239,0. 3674685936,-0.0000910879|H,-1.3221247151,-0.9072294518,0.8848727942|H, -1.3221059221,-0.9076546736,-0.8844290972|H,0.0000104821,1.2475481278, 0.8769587874|H,-0.0000048585,1.2471755385,-0.8774872422|H,1.3221324211 ,-0.907243853,0.8848391771|H,1.3221001432,-0.9076404881,-0.8844643831| H,2.1758744558,0.3674751183,-0.000112661||Version=x86-Win32-G03RevB.04 |State=1-A|HF=-119.1442482|RMSD=9.063e-009|RMSF=7.764e-005|Dipole=0.01 22817,-0.0182478,0.0000041|PG=C01 [X(C3H8)]||@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 10:07:38 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,38=6/2; 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=1120,46=1/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=1,16=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=1120,46=1/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; ------------------- Propane (CH3CH2CH3) ------------------- Redundant internal coordinates taken from checkpoint file: gxx.chk Charge = 0 Multiplicity = 1 C,0,-1.2769357801,-0.2598126334,0.0000670943 C,0,-0.0000018099,0.5863100279,-0.0001247127 C,0,1.2769371216,-0.2598138366,0.0000432432 H,0,-2.1758787239,0.3674685936,-0.0000910879 H,0,-1.3221247151,-0.9072294518,0.8848727942 H,0,-1.3221059221,-0.9076546736,-0.8844290972 H,0,0.0000104821,1.2475481278,0.8769587874 H,0,-0.0000048585,1.2471755385,-0.8774872422 H,0,1.3221324211,-0.907243853,0.8848391771 H,0,1.3221001432,-0.9076404881,-0.8844643831 H,0,2.1758744558,0.3674751183,-0.000112661 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0962 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0973 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0973 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5318 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0984 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0984 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0973 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.0973 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0962 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 111.5634 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 111.1204 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 111.1202 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 107.6966 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 107.6967 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.4536 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.9415 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.4162 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 109.4163 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.4158 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 109.4158 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 105.9986 calculate D2E/DX2 analytically ! ! A13 A(2,3,9) 111.1203 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 111.1202 calculate D2E/DX2 analytically ! ! A15 A(2,3,11) 111.563 calculate D2E/DX2 analytically ! ! A16 A(9,3,10) 107.4538 calculate D2E/DX2 analytically ! ! A17 A(9,3,11) 107.6969 calculate D2E/DX2 analytically ! ! A18 A(10,3,11) 107.697 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -179.9981 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) 57.8657 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,8) -57.862 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,3) 59.8004 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) -62.3357 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) -178.0634 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,3) -59.7965 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,7) 178.0673 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,8) 62.3396 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -59.7993 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,10) 59.7977 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,11) 179.9992 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,9) 62.337 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,10) -178.0659 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,11) -57.8644 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) 178.0642 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,10) -62.3388 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,11) 57.8627 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -1.276936 -0.259813 0.000067 2 6 0 -0.000002 0.586310 -0.000125 3 6 0 1.276937 -0.259814 0.000043 4 1 0 -2.175879 0.367469 -0.000091 5 1 0 -1.322125 -0.907229 0.884873 6 1 0 -1.322106 -0.907655 -0.884429 7 1 0 0.000010 1.247548 0.876959 8 1 0 -0.000005 1.247176 -0.877487 9 1 0 1.322132 -0.907244 0.884839 10 1 0 1.322100 -0.907640 -0.884464 11 1 0 2.175874 0.367475 -0.000113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531824 0.000000 3 C 2.553873 1.531829 0.000000 4 H 1.096166 2.186854 3.509333 0.000000 5 H 1.097302 2.182175 2.820850 1.771133 0.000000 6 H 1.097303 2.182174 2.820818 1.771136 1.769302 7 H 2.161404 1.098413 2.161403 2.505644 2.528076 8 H 2.161404 1.098412 2.161402 2.505621 3.081457 9 H 2.820841 2.182179 1.097302 3.826758 2.644257 10 H 2.820827 2.182177 1.097303 3.826732 3.181584 11 H 3.509329 2.186853 1.096166 4.351753 3.826757 6 7 8 9 10 6 H 0.000000 7 H 3.081457 0.000000 8 H 2.528101 1.754446 0.000000 9 H 3.181557 2.528082 3.081455 0.000000 10 H 2.644206 3.081456 2.528091 1.769304 0.000000 11 H 3.826727 2.505627 2.505616 1.771136 1.771138 11 11 H 0.000000 Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 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 -1.276936 -0.259813 0.000000 2 6 0 -0.000002 0.586310 -0.000001 3 6 0 1.276937 -0.259814 0.000000 4 1 0 -2.175879 0.367469 -0.000034 5 1 0 -1.322133 -0.907417 0.884668 6 1 0 -1.322098 -0.907467 -0.884634 7 1 0 0.000002 1.247362 0.877223 8 1 0 0.000003 1.247361 -0.877223 9 1 0 1.322124 -0.907431 0.884659 10 1 0 1.322108 -0.907453 -0.884644 11 1 0 2.175874 0.367475 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 29.4243175 8.3631510 7.4110328 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.413058949362 -0.490974757874 0.000000041053 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 -2.413058949362 -0.490974757874 0.000000041053 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 -2.413058949362 -0.490974757874 0.000000041053 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.413058949362 -0.490974757874 0.000000041053 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.000003454607 1.107965388493 -0.000000947202 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 -0.000003454607 1.107965388493 -0.000000947202 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 -0.000003454607 1.107965388493 -0.000000947202 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.000003454607 1.107965388493 -0.000000947202 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.413061415845 -0.490977022071 0.000000429730 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 2.413061415845 -0.490977022071 0.000000429730 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 2.413061415845 -0.490977022071 0.000000429730 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.413061415845 -0.490977022071 0.000000429730 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -4.111814922779 0.694415006794 -0.000063750919 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -4.111814922779 0.694415006794 -0.000063750919 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -2.498469408664 -1.714769442232 1.671780461210 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -2.498469408664 -1.714769442232 1.671780461210 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -2.498402399978 -1.714864657931 -1.671715656354 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -2.498402399978 -1.714864657931 -1.671715656354 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 0.000004158658 2.357173139542 1.657711353195 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 0.000004158658 2.357173139542 1.657711353195 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 0.000006399813 2.357171437498 -1.657711234497 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 0.000006399813 2.357171437498 -1.657711234497 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 2.498452406746 -1.714796643136 1.671763998608 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 2.498452406746 -1.714796643136 1.671763998608 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 25 S 3 bf 58 - 58 2.498422905585 -1.714837837102 -1.671735262241 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 26 S 1 bf 59 - 59 2.498422905585 -1.714837837102 -1.671735262241 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 27 S 3 bf 60 - 60 4.111806789359 0.694427345277 -0.000027050488 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 28 S 1 bf 61 - 61 4.111806789359 0.694427345277 -0.000027050488 0.1612777588D+00 0.1000000000D+01 There are 61 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. 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2634911548 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 61 RedAO= T NBF= 61 NBsUse= 61 1.00D-06 NBFU= 61 Initial guess read from the checkpoint file: gxx.chk Initial guess orbital symmetries: Occupied (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) 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. Keep R1 integrals in memory in canonical form, NReq= 2454920. SCF Done: E(RB+HF-LYP) = -119.144248209 A.U. after 4 cycles Convg = 0.8991D-08 -V/T = 2.0107 S**2 = 0.0000 Range of M.O.s used for correlation: 1 61 NBasis= 61 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 61 NOA= 13 NOB= 13 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Store integrals in memory, NReq= 2220672. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 32 vectors were produced by pass 4. 7 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 1.93D-15 Conv= 1.00D-12. Inverted reduced A of dimension 171 with in-core refinement. Isotropic polarizability for W= 0.000000 33.46 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17823 -10.17000 -10.16999 -0.77405 -0.67563 Alpha occ. eigenvalues -- -0.58027 -0.45154 -0.43109 -0.39336 -0.37659 Alpha occ. eigenvalues -- -0.33322 -0.33258 -0.32439 Alpha virt. eigenvalues -- 0.09609 0.14798 0.14993 0.15007 0.17048 Alpha virt. eigenvalues -- 0.19390 0.19430 0.19684 0.22806 0.26674 Alpha virt. eigenvalues -- 0.51168 0.51867 0.54794 0.56038 0.58397 Alpha virt. eigenvalues -- 0.66814 0.70243 0.73922 0.78924 0.87370 Alpha virt. eigenvalues -- 0.88507 0.89059 0.91298 0.92166 0.95757 Alpha virt. eigenvalues -- 0.96931 0.98229 1.03541 1.38608 1.46475 Alpha virt. eigenvalues -- 1.48171 1.56422 1.74243 1.90384 1.92525 Alpha virt. eigenvalues -- 1.97111 2.03817 2.09340 2.23366 2.25586 Alpha virt. eigenvalues -- 2.32833 2.38649 2.41533 2.57186 2.67293 Alpha virt. eigenvalues -- 4.13709 4.27833 4.45982 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17823 -10.17000 -10.16999 -0.77405 -0.67563 1 1 C 1S 0.01270 -0.69841 0.70566 -0.10965 0.14143 2 2S 0.00037 -0.03529 0.03529 0.20712 -0.27391 3 2PX -0.00006 -0.00011 -0.00009 0.04981 0.02787 4 2PY -0.00009 0.00007 0.00001 0.02571 0.00087 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00468 0.01245 -0.01144 0.17001 -0.25822 7 3PX 0.00185 0.00097 -0.00021 0.00811 0.01448 8 3PY 0.00123 -0.00002 -0.00043 0.00370 0.00396 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00043 0.00642 -0.00654 0.00394 0.00368 11 4YY -0.00036 0.00638 -0.00653 0.00007 -0.00049 12 4ZZ -0.00021 0.00631 -0.00655 -0.00179 -0.00150 13 4XY -0.00018 0.00005 -0.00005 0.00365 0.00332 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.99288 -0.00010 -0.01829 -0.14643 0.00000 17 2S 0.04996 -0.00001 -0.00117 0.27883 0.00000 18 2PX 0.00000 -0.00015 0.00000 0.00000 0.14494 19 2PY -0.00005 0.00000 0.00015 -0.03887 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01937 0.00003 0.00570 0.22259 0.00000 22 3PX 0.00000 0.00266 -0.00001 0.00000 0.03986 23 3PY 0.00115 -0.00001 -0.00136 -0.00309 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00899 0.00000 -0.00030 0.00164 0.00000 26 4YY -0.00892 0.00000 -0.00015 -0.00039 0.00000 27 4ZZ -0.00880 0.00000 0.00004 -0.00249 0.00000 28 4XY 0.00000 0.00019 0.00000 0.00000 -0.01369 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.01270 0.70585 0.69821 -0.10965 -0.14143 32 2S 0.00037 0.03566 0.03491 0.20712 0.27391 33 2PX 0.00006 -0.00011 0.00009 -0.04981 0.02787 34 2PY -0.00009 -0.00007 0.00001 0.02571 -0.00087 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00468 -0.01257 -0.01130 0.17000 0.25822 37 3PX -0.00185 0.00097 0.00020 -0.00811 0.01448 38 3PY 0.00123 0.00002 -0.00043 0.00370 -0.00396 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00043 -0.00649 -0.00647 0.00394 -0.00368 41 4YY -0.00036 -0.00645 -0.00646 0.00007 0.00049 42 4ZZ -0.00021 -0.00638 -0.00648 -0.00179 0.00150 43 4XY 0.00018 0.00005 0.00005 -0.00365 0.00332 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00016 0.00004 -0.00006 0.05732 -0.10560 47 2S -0.00012 -0.00152 0.00213 0.01042 -0.03082 48 5 H 1S -0.00018 -0.00002 -0.00007 0.06041 -0.09672 49 2S 0.00006 -0.00217 0.00177 0.01241 -0.02627 50 6 H 1S -0.00018 -0.00002 -0.00007 0.06041 -0.09672 51 2S 0.00006 -0.00217 0.00177 0.01241 -0.02627 52 7 H 1S 0.00005 0.00000 -0.00021 0.07965 0.00000 53 2S 0.00283 0.00000 0.00002 0.01420 0.00000 54 8 H 1S 0.00005 0.00000 -0.00021 0.07965 0.00000 55 2S 0.00283 0.00000 0.00002 0.01420 0.00000 56 9 H 1S -0.00018 0.00002 -0.00007 0.06040 0.09672 57 2S 0.00006 0.00219 0.00174 0.01241 0.02627 58 10 H 1S -0.00018 0.00002 -0.00007 0.06040 0.09672 59 2S 0.00006 0.00219 0.00174 0.01241 0.02627 60 11 H 1S -0.00016 -0.00005 -0.00006 0.05732 0.10560 61 2S -0.00012 0.00154 0.00211 0.01042 0.03082 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.58027 -0.45154 -0.43109 -0.39336 -0.37659 1 1 C 1S 0.08073 0.00000 0.00894 0.00296 0.00000 2 2S -0.16054 0.00000 -0.01672 -0.00198 0.00000 3 2PX 0.09721 0.00000 0.26192 0.00184 0.00000 4 2PY 0.10288 0.00000 -0.12851 0.31455 -0.00001 5 2PZ 0.00000 0.23010 0.00000 -0.00001 -0.32341 6 3S -0.16956 0.00000 -0.02763 -0.02915 0.00000 7 3PX 0.03097 0.00000 0.11693 0.00165 0.00000 8 3PY 0.03719 0.00000 -0.06136 0.14131 0.00000 9 3PZ 0.00000 0.10026 0.00000 0.00000 -0.16252 10 4XX 0.00681 0.00000 -0.00180 0.01155 0.00000 11 4YY 0.00191 0.00000 -0.00463 -0.00007 0.00000 12 4ZZ -0.00608 0.00000 0.00431 -0.01474 0.00000 13 4XY 0.01075 0.00000 0.01082 -0.00337 0.00000 14 4XZ 0.00000 0.00525 0.00000 0.00000 0.00274 15 4YZ 0.00000 -0.00784 0.00000 0.00000 0.01867 16 2 C 1S -0.12961 0.00000 -0.02404 0.00000 0.00000 17 2S 0.26195 0.00000 0.05327 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.23951 0.00000 19 2PY 0.13488 0.00000 -0.24271 0.00000 0.00000 20 2PZ 0.00000 0.30905 0.00000 0.00000 0.00000 21 3S 0.26522 0.00000 0.05702 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.11901 0.00000 23 3PY 0.05176 0.00000 -0.10052 0.00000 0.00000 24 3PZ 0.00000 0.13406 0.00000 0.00000 0.00000 25 4XX -0.01539 0.00000 -0.00527 0.00000 0.00000 26 4YY -0.00276 0.00000 0.00523 0.00000 0.00000 27 4ZZ 0.00884 0.00000 -0.00799 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00017 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.01325 30 4YZ 0.00000 0.00957 0.00000 0.00000 0.00000 31 3 C 1S 0.08073 0.00000 0.00894 -0.00296 0.00000 32 2S -0.16054 0.00000 -0.01672 0.00198 0.00000 33 2PX -0.09721 0.00000 -0.26192 0.00185 0.00000 34 2PY 0.10288 0.00000 -0.12852 -0.31455 0.00001 35 2PZ 0.00000 0.23010 0.00000 0.00001 0.32342 36 3S -0.16957 0.00000 -0.02763 0.02915 0.00000 37 3PX -0.03097 0.00000 -0.11693 0.00165 0.00000 38 3PY 0.03719 0.00000 -0.06136 -0.14131 0.00000 39 3PZ 0.00000 0.10026 0.00000 0.00000 0.16252 40 4XX 0.00681 0.00000 -0.00180 -0.01155 0.00000 41 4YY 0.00191 0.00000 -0.00463 0.00007 0.00000 42 4ZZ -0.00608 0.00000 0.00431 0.01474 0.00000 43 4XY -0.01075 0.00000 -0.01082 -0.00337 0.00000 44 4XZ 0.00000 -0.00525 0.00000 0.00000 0.00274 45 4YZ 0.00000 -0.00784 0.00000 0.00000 -0.01867 46 4 H 1S -0.07301 0.00000 -0.18040 0.11388 0.00000 47 2S -0.03244 0.00000 -0.13642 0.10257 0.00000 48 5 H 1S -0.09366 0.10819 0.03098 -0.11951 -0.17118 49 2S -0.04227 0.08241 0.02705 -0.09381 -0.14154 50 6 H 1S -0.09366 -0.10819 0.03099 -0.11951 0.17117 51 2S -0.04227 -0.08240 0.02705 -0.09382 0.14154 52 7 H 1S 0.13804 0.14142 -0.06281 0.00000 0.00000 53 2S 0.05804 0.10361 -0.05519 0.00000 0.00000 54 8 H 1S 0.13804 -0.14142 -0.06281 0.00000 0.00000 55 2S 0.05804 -0.10361 -0.05519 0.00000 0.00000 56 9 H 1S -0.09366 0.10819 0.03099 0.11951 0.17118 57 2S -0.04227 0.08240 0.02705 0.09381 0.14154 58 10 H 1S -0.09366 -0.10819 0.03099 0.11951 -0.17118 59 2S -0.04227 -0.08240 0.02705 0.09381 -0.14154 60 11 H 1S -0.07301 0.00000 -0.18040 -0.11388 0.00000 61 2S -0.03244 0.00000 -0.13642 -0.10257 0.00000 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--V (A)--V EIGENVALUES -- -0.33322 -0.33258 -0.32439 0.09609 0.14798 1 1 C 1S 0.02121 0.01915 0.00000 -0.07811 0.00000 2 2S -0.04544 -0.04055 0.00000 0.10253 0.00000 3 2PX -0.33027 -0.07037 0.00000 -0.09636 0.00002 4 2PY 0.00353 -0.26481 0.00000 -0.07254 -0.00003 5 2PZ 0.00000 0.00000 -0.20589 0.00000 0.23900 6 3S -0.08304 -0.07859 0.00000 1.19096 0.00005 7 3PX -0.16364 -0.03134 0.00000 -0.37113 0.00008 8 3PY -0.00835 -0.13317 0.00000 -0.30895 -0.00010 9 3PZ 0.00000 0.00000 -0.08676 0.00001 0.57128 10 4XX 0.01120 -0.01635 0.00000 -0.00819 0.00000 11 4YY -0.00186 0.00858 0.00000 -0.00150 0.00000 12 4ZZ -0.00201 0.01388 0.00000 -0.00856 0.00000 13 4XY -0.01717 0.00423 0.00000 0.00908 0.00000 14 4XZ 0.00000 0.00000 0.00766 0.00000 0.00817 15 4YZ 0.00000 0.00000 0.02084 0.00000 0.00793 16 2 C 1S 0.00002 0.01250 0.00000 -0.07227 0.00000 17 2S -0.00004 -0.03486 0.00000 0.08548 0.00000 18 2PX 0.33221 -0.00041 0.00000 0.00000 0.00000 19 2PY 0.00042 0.34120 0.00000 0.13547 -0.00001 20 2PZ 0.00000 0.00000 0.32782 0.00000 0.25335 21 3S -0.00003 -0.02443 0.00000 1.21169 -0.00007 22 3PX 0.13697 -0.00017 0.00000 0.00000 0.00000 23 3PY 0.00020 0.16061 0.00000 0.42235 0.00006 24 3PZ 0.00000 0.00000 0.14499 0.00000 0.60548 25 4XX -0.00003 -0.02162 0.00000 -0.00045 0.00000 26 4YY 0.00001 0.01179 0.00000 -0.00391 0.00000 27 4ZZ 0.00002 0.01766 0.00000 -0.01193 0.00000 28 4XY -0.01661 0.00002 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.03017 0.00000 -0.01747 31 3 C 1S -0.02116 0.01920 0.00000 -0.07811 0.00000 32 2S 0.04534 -0.04066 0.00000 0.10253 0.00000 33 2PX -0.33010 0.07118 0.00000 0.09636 -0.00002 34 2PY -0.00418 -0.26480 0.00000 -0.07254 -0.00003 35 2PZ 0.00000 0.00000 -0.20589 0.00000 0.23899 36 3S 0.08285 -0.07879 0.00000 1.19096 0.00006 37 3PX -0.16356 0.03174 0.00000 0.37113 -0.00008 38 3PY 0.00803 -0.13319 0.00000 -0.30894 -0.00010 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0.06338 55 2S -0.00068 0.01087 0.00000 0.02179 0.04280 56 9 H 1S 0.00000 -0.00012 -0.00015 -0.00022 -0.00011 57 2S 0.00011 -0.00202 -0.00197 -0.00376 -0.00200 58 10 H 1S 0.00000 -0.00012 -0.00015 -0.00022 -0.00011 59 2S 0.00011 -0.00202 -0.00197 -0.00376 -0.00200 60 11 H 1S 0.00000 -0.00012 -0.00045 0.00000 0.00000 61 2S 0.00012 -0.00198 -0.00687 -0.00001 0.00000 21 22 23 24 25 21 3S 0.24829 22 3PX 0.00000 0.06904 23 3PY 0.00000 0.00000 0.07718 24 3PZ 0.00000 0.00000 0.00000 0.07799 25 4XX -0.00418 0.00000 0.00000 0.00000 0.00163 26 4YY -0.00080 0.00000 0.00000 0.00000 -0.00011 27 4ZZ 0.00135 0.00000 0.00000 0.00000 -0.00027 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00008 -0.00114 -0.00069 0.00000 -0.00006 32 2S 0.00212 0.01425 0.00769 0.00000 0.00130 33 2PX 0.02002 0.00891 0.01258 0.00000 -0.00044 34 2PY 0.00797 0.01413 -0.00301 0.00000 0.00179 35 2PZ 0.00000 0.00000 0.00000 0.00038 0.00000 36 3S -0.00684 0.01775 0.01240 0.00000 0.00247 37 3PX 0.01703 -0.00038 0.00979 0.00000 -0.00024 38 3PY 0.00675 0.01142 -0.00746 0.00000 0.00150 39 3PZ 0.00000 0.00000 0.00000 0.00085 0.00000 40 4XX 0.00155 -0.00019 0.00120 0.00000 0.00010 41 4YY 0.00001 0.00018 -0.00060 0.00000 -0.00007 42 4ZZ -0.00084 -0.00092 -0.00064 0.00000 -0.00003 43 4XY 0.00064 0.00018 0.00001 0.00000 -0.00014 44 4XZ 0.00000 0.00000 0.00000 0.00043 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00031 0.00000 46 4 H 1S -0.00193 -0.00240 0.00003 0.00000 0.00011 47 2S -0.00589 -0.00979 0.00010 0.00000 0.00072 48 5 H 1S -0.00161 -0.00176 -0.00196 -0.00069 -0.00001 49 2S -0.00476 -0.00434 -0.00743 -0.00349 -0.00033 50 6 H 1S -0.00161 -0.00176 -0.00196 -0.00069 -0.00001 51 2S -0.00476 -0.00434 -0.00743 -0.00349 -0.00033 52 7 H 1S 0.03545 0.00000 0.02168 0.03930 -0.00106 53 2S 0.01675 0.00000 0.02169 0.04137 -0.00252 54 8 H 1S 0.03545 0.00000 0.02168 0.03930 -0.00106 55 2S 0.01675 0.00000 0.02169 0.04137 -0.00252 56 9 H 1S -0.00161 -0.00176 -0.00196 -0.00069 -0.00001 57 2S -0.00476 -0.00434 -0.00743 -0.00349 -0.00033 58 10 H 1S -0.00161 -0.00176 -0.00196 -0.00069 -0.00001 59 2S -0.00476 -0.00434 -0.00743 -0.00349 -0.00033 60 11 H 1S -0.00193 -0.00240 0.00003 0.00000 0.00011 61 2S -0.00589 -0.00979 0.00010 0.00000 0.00072 26 27 28 29 30 26 4YY 0.00051 27 4ZZ 0.00015 0.00108 28 4XY 0.00000 0.00000 0.00093 29 4XZ 0.00000 0.00000 0.00000 0.00035 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00200 31 3 C 1S 0.00000 0.00000 -0.00007 0.00000 0.00000 32 2S -0.00004 -0.00025 0.00126 0.00000 0.00000 33 2PX 0.00008 -0.00037 0.00181 0.00000 0.00000 34 2PY -0.00032 -0.00027 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00077 0.00048 36 3S -0.00032 -0.00123 0.00076 0.00000 0.00000 37 3PX 0.00010 -0.00080 0.00024 0.00000 0.00000 38 3PY -0.00062 -0.00066 -0.00001 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00050 0.00026 40 4XX -0.00009 -0.00003 -0.00011 0.00000 0.00000 41 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 42 4ZZ 0.00001 0.00001 0.00001 0.00000 0.00000 43 4XY 0.00001 0.00001 0.00006 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00006 45 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00004 46 4 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 47 2S -0.00020 -0.00008 -0.00005 0.00000 0.00000 48 5 H 1S 0.00002 0.00000 0.00003 0.00002 0.00003 49 2S 0.00029 0.00020 0.00004 0.00009 0.00021 50 6 H 1S 0.00002 0.00000 0.00003 0.00002 0.00003 51 2S 0.00029 0.00020 0.00004 0.00009 0.00021 52 7 H 1S 0.00041 0.00257 0.00000 0.00000 0.00410 53 2S 0.00088 0.00268 0.00000 0.00000 0.00099 54 8 H 1S 0.00041 0.00257 0.00000 0.00000 0.00410 55 2S 0.00088 0.00268 0.00000 0.00000 0.00099 56 9 H 1S 0.00002 0.00000 0.00003 0.00002 0.00003 57 2S 0.00029 0.00020 0.00004 0.00009 0.00021 58 10 H 1S 0.00002 0.00000 0.00003 0.00002 0.00003 59 2S 0.00029 0.00020 0.00004 0.00009 0.00021 60 11 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 61 2S -0.00020 -0.00008 -0.00005 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05068 32 2S -0.01172 0.30036 33 2PX 0.00000 0.00000 0.39068 34 2PY 0.00000 0.00000 0.00000 0.39367 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39987 36 3S -0.03286 0.22711 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10335 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.10426 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10654 40 4XX -0.00135 -0.00224 0.00000 0.00000 0.00000 41 4YY -0.00141 -0.00114 0.00000 0.00000 0.00000 42 4ZZ -0.00147 0.00007 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00010 0.00033 0.00001 0.00000 48 5 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 49 2S 0.00001 -0.00017 -0.00040 0.00012 0.00008 50 6 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 51 2S 0.00001 -0.00017 -0.00040 0.00012 0.00008 52 7 H 1S 0.00000 -0.00014 -0.00015 -0.00024 -0.00010 53 2S 0.00014 -0.00231 -0.00231 -0.00355 -0.00171 54 8 H 1S 0.00000 -0.00014 -0.00015 -0.00024 -0.00010 55 2S 0.00014 -0.00231 -0.00231 -0.00355 -0.00171 56 9 H 1S -0.00168 0.02717 0.00007 0.03283 0.06324 57 2S -0.00069 0.01158 0.00005 0.02107 0.04086 58 10 H 1S -0.00168 0.02717 0.00007 0.03283 0.06323 59 2S -0.00069 0.01158 0.00005 0.02107 0.04086 60 11 H 1S -0.00169 0.02752 0.06389 0.03280 0.00000 61 2S -0.00075 0.01219 0.04133 0.02104 0.00000 36 37 38 39 40 36 3S 0.27865 37 3PX 0.00000 0.08535 38 3PY 0.00000 0.00000 0.08590 39 3PZ 0.00000 0.00000 0.00000 0.08799 40 4XX -0.00153 0.00000 0.00000 0.00000 0.00138 41 4YY -0.00053 0.00000 0.00000 0.00000 -0.00004 42 4ZZ 0.00082 0.00000 0.00000 0.00000 -0.00027 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00009 0.00016 0.00002 0.00000 0.00000 47 2S 0.00149 0.00231 0.00013 0.00000 -0.00002 48 5 H 1S -0.00035 -0.00029 0.00003 -0.00017 0.00000 49 2S -0.00206 -0.00101 0.00048 -0.00023 -0.00005 50 6 H 1S -0.00035 -0.00029 0.00003 -0.00017 0.00000 51 2S -0.00206 -0.00101 0.00048 -0.00023 -0.00005 52 7 H 1S -0.00262 -0.00149 -0.00230 -0.00047 -0.00001 53 2S -0.00851 -0.00437 -0.00747 -0.00263 -0.00030 54 8 H 1S -0.00262 -0.00149 -0.00230 -0.00047 -0.00001 55 2S -0.00851 -0.00437 -0.00747 -0.00264 -0.00030 56 9 H 1S 0.03540 0.00003 0.02161 0.04161 -0.00093 57 2S 0.01381 0.00003 0.02179 0.04160 -0.00241 58 10 H 1S 0.03540 0.00003 0.02161 0.04161 -0.00093 59 2S 0.01381 0.00003 0.02179 0.04160 -0.00241 60 11 H 1S 0.03268 0.04262 0.02077 0.00000 0.00308 61 2S 0.00976 0.04317 0.02070 0.00000 0.00367 41 42 43 44 45 41 4YY 0.00037 42 4ZZ 0.00012 0.00112 43 4XY 0.00000 0.00000 0.00116 44 4XZ 0.00000 0.00000 0.00000 0.00019 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00169 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00002 0.00002 0.00000 -0.00001 0.00001 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00002 0.00002 0.00000 -0.00001 0.00001 52 7 H 1S 0.00003 0.00000 0.00003 0.00002 0.00004 53 2S 0.00030 0.00020 0.00006 0.00011 0.00021 54 8 H 1S 0.00003 0.00000 0.00003 0.00002 0.00004 55 2S 0.00030 0.00020 0.00006 0.00011 0.00021 56 9 H 1S 0.00029 0.00261 0.00001 0.00004 0.00376 57 2S 0.00059 0.00269 0.00001 0.00001 0.00086 58 10 H 1S 0.00029 0.00261 0.00001 0.00004 0.00376 59 2S 0.00059 0.00269 0.00001 0.00001 0.00086 60 11 H 1S -0.00018 -0.00084 0.00367 0.00000 0.00000 61 2S -0.00037 -0.00239 0.00076 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.21206 47 2S 0.11006 0.14572 48 5 H 1S -0.00043 -0.00643 0.21167 49 2S -0.00648 -0.01796 0.11022 0.14850 50 6 H 1S -0.00043 -0.00643 -0.00043 -0.00670 0.21167 51 2S -0.00648 -0.01796 -0.00670 -0.01934 0.11022 52 7 H 1S -0.00001 -0.00044 -0.00001 -0.00060 0.00000 53 2S -0.00046 -0.00185 -0.00060 -0.00340 0.00038 54 8 H 1S -0.00001 -0.00044 0.00000 0.00042 -0.00001 55 2S -0.00046 -0.00185 0.00038 0.00452 -0.00060 56 9 H 1S 0.00000 0.00001 0.00000 0.00037 0.00000 57 2S 0.00000 -0.00003 0.00037 0.00401 -0.00002 58 10 H 1S 0.00000 0.00001 0.00000 -0.00002 0.00000 59 2S 0.00000 -0.00003 -0.00002 -0.00032 0.00037 60 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2S 0.00000 -0.00017 0.00001 -0.00003 0.00001 51 52 53 54 55 51 2S 0.14850 52 7 H 1S 0.00042 0.21491 53 2S 0.00452 0.11586 0.16172 54 8 H 1S -0.00060 -0.00049 -0.00778 0.21491 55 2S -0.00340 -0.00778 -0.02380 0.11586 0.16172 56 9 H 1S -0.00002 -0.00001 -0.00060 0.00000 0.00038 57 2S -0.00032 -0.00060 -0.00340 0.00042 0.00452 58 10 H 1S 0.00037 0.00000 0.00038 -0.00001 -0.00060 59 2S 0.00401 0.00042 0.00452 -0.00060 -0.00340 60 11 H 1S 0.00000 -0.00001 -0.00046 -0.00001 -0.00046 61 2S -0.00003 -0.00044 -0.00185 -0.00044 -0.00185 56 57 58 59 60 56 9 H 1S 0.21167 57 2S 0.11022 0.14850 58 10 H 1S -0.00043 -0.00670 0.21167 59 2S -0.00670 -0.01934 0.11022 0.14850 60 11 H 1S -0.00043 -0.00648 -0.00043 -0.00648 0.21206 61 2S -0.00643 -0.01796 -0.00643 -0.01796 0.11006 61 61 2S 0.14572 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.67742 3 2PX 0.70115 4 2PY 0.70495 5 2PZ 0.71258 6 3S 0.63433 7 3PX 0.30286 8 3PY 0.32879 9 3PZ 0.35341 10 4XX 0.00111 11 4YY -0.00155 12 4ZZ 0.00477 13 4XY 0.00923 14 4XZ 0.00164 15 4YZ 0.01216 16 2 C 1S 1.99203 17 2S 0.67971 18 2PX 0.68310 19 2PY 0.69817 20 2PZ 0.71663 21 3S 0.59094 22 3PX 0.23953 23 3PY 0.28748 24 3PZ 0.32791 25 4XX -0.00362 26 4YY -0.00256 27 4ZZ 0.00507 28 4XY 0.00901 29 4XZ 0.00323 30 4YZ 0.01442 31 3 C 1S 1.99186 32 2S 0.67742 33 2PX 0.70115 34 2PY 0.70495 35 2PZ 0.71258 36 3S 0.63433 37 3PX 0.30286 38 3PY 0.32879 39 3PZ 0.35341 40 4XX 0.00111 41 4YY -0.00154 42 4ZZ 0.00477 43 4XY 0.00923 44 4XZ 0.00164 45 4YZ 0.01216 46 4 H 1S 0.52721 47 2S 0.33174 48 5 H 1S 0.52678 49 2S 0.33267 50 6 H 1S 0.52678 51 2S 0.33267 52 7 H 1S 0.53139 53 2S 0.33553 54 8 H 1S 0.53139 55 2S 0.33553 56 9 H 1S 0.52678 57 2S 0.33267 58 10 H 1S 0.52678 59 2S 0.33267 60 11 H 1S 0.52721 61 2S 0.33174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054463 0.384473 -0.050957 0.373454 0.377891 0.377891 2 C 0.384473 4.909001 0.384472 -0.028695 -0.035665 -0.035665 3 C -0.050957 0.384472 5.054466 0.004614 -0.004015 -0.004016 4 H 0.373454 -0.028695 0.004614 0.577893 -0.031291 -0.031291 5 H 0.377891 -0.035665 -0.004015 -0.031291 0.580597 -0.033164 6 H 0.377891 -0.035665 -0.004016 -0.031291 -0.033164 0.580597 7 H -0.039546 0.381575 -0.039547 -0.002753 -0.004605 0.005325 8 H -0.039546 0.381575 -0.039547 -0.002753 0.005325 -0.004604 9 H -0.004015 -0.035665 0.377891 -0.000025 0.004749 -0.000351 10 H -0.004015 -0.035665 0.377891 -0.000025 -0.000351 0.004750 11 H 0.004614 -0.028696 0.373454 -0.000175 -0.000025 -0.000025 7 8 9 10 11 1 C -0.039546 -0.039546 -0.004015 -0.004015 0.004614 2 C 0.381575 0.381575 -0.035665 -0.035665 -0.028696 3 C -0.039547 -0.039547 0.377891 0.377891 0.373454 4 H -0.002753 -0.002753 -0.000025 -0.000025 -0.000175 5 H -0.004605 0.005325 0.004749 -0.000351 -0.000025 6 H 0.005325 -0.004604 -0.000351 0.004750 -0.000025 7 H 0.608352 -0.039841 -0.004605 0.005325 -0.002753 8 H -0.039841 0.608352 0.005325 -0.004605 -0.002753 9 H -0.004605 0.005325 0.580597 -0.033164 -0.031291 10 H 0.005325 -0.004605 -0.033164 0.580597 -0.031291 11 H -0.002753 -0.002753 -0.031291 -0.031291 0.577893 Mulliken atomic charges: 1 1 C -0.434706 2 C -0.241045 3 C -0.434706 4 H 0.141048 5 H 0.140554 6 H 0.140554 7 H 0.133073 8 H 0.133073 9 H 0.140554 10 H 0.140554 11 H 0.141048 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012550 2 C 0.025100 3 C -0.012550 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.088561 2 C 0.157204 3 C 0.088561 4 H -0.037763 5 H -0.033001 6 H -0.033001 7 H -0.063398 8 H -0.063397 9 H -0.033001 10 H -0.033001 11 H -0.037763 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015204 2 C 0.030409 3 C -0.015204 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 227.5338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0559 Z= 0.0000 Tot= 0.0559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8858 YY= -21.5789 ZZ= -21.2371 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3185 YY= -0.0117 ZZ= 0.3302 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.1938 ZZZ= 0.0001 XYY= 0.0000 XXY= 1.2473 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.4663 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -200.9457 YYYY= -69.1637 ZZZZ= -42.5044 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -44.7213 XXZZ= -41.3338 YYZZ= -16.8211 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.226349115479D+01 E-N=-4.391099038057D+02 KE= 1.178875455386D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17823 15.88534 2 (A)--O -10.17000 15.88323 3 (A)--O -10.16999 15.88197 4 (A)--O -0.77405 1.31841 5 (A)--O -0.67563 1.33916 6 (A)--O -0.58027 1.27149 7 (A)--O -0.45154 0.87147 8 (A)--O -0.43109 0.96268 9 (A)--O -0.39336 1.05144 10 (A)--O -0.37659 1.00860 11 (A)--O -0.33322 1.26066 12 (A)--O -0.33258 1.15774 13 (A)--O -0.32439 1.05159 14 (A)--V 0.09609 0.87871 15 (A)--V 0.14798 0.88494 16 (A)--V 0.14993 1.07961 17 (A)--V 0.15007 0.87480 18 (A)--V 0.17048 1.09034 19 (A)--V 0.19390 0.89707 20 (A)--V 0.19430 0.91226 21 (A)--V 0.19684 1.01052 22 (A)--V 0.22806 1.34928 23 (A)--V 0.26674 1.35753 24 (A)--V 0.51168 1.73031 25 (A)--V 0.51867 1.60918 26 (A)--V 0.54794 1.57369 27 (A)--V 0.56038 1.73046 28 (A)--V 0.58397 1.69719 29 (A)--V 0.66814 2.66694 30 (A)--V 0.70243 2.67492 31 (A)--V 0.73922 2.32060 32 (A)--V 0.78924 2.06324 33 (A)--V 0.87370 2.59067 34 (A)--V 0.88507 2.64439 35 (A)--V 0.89059 2.37927 36 (A)--V 0.91298 2.52804 37 (A)--V 0.92166 2.65399 38 (A)--V 0.95757 2.28915 39 (A)--V 0.96931 2.77462 40 (A)--V 0.98229 2.73319 41 (A)--V 1.03541 1.90374 42 (A)--V 1.38608 2.32227 43 (A)--V 1.46475 2.61139 44 (A)--V 1.48171 2.63082 45 (A)--V 1.56422 2.48882 46 (A)--V 1.74243 2.95851 47 (A)--V 1.90384 3.05782 48 (A)--V 1.92525 3.28580 49 (A)--V 1.97111 3.33845 50 (A)--V 2.03817 3.25166 51 (A)--V 2.09340 3.39368 52 (A)--V 2.23366 3.57976 53 (A)--V 2.25586 3.61055 54 (A)--V 2.32833 3.67524 55 (A)--V 2.38649 3.72136 56 (A)--V 2.41533 3.79309 57 (A)--V 2.57186 4.13986 58 (A)--V 2.67293 4.28697 59 (A)--V 4.13709 10.17204 60 (A)--V 4.27833 10.26520 61 (A)--V 4.45982 10.30374 Total kinetic energy from orbitals= 1.178875455386D+02 Exact polarizability: 36.087 0.000 32.509 0.000 0.000 31.773 Approx polarizability: 41.984 0.000 42.428 0.000 0.000 43.169 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178700 -0.000177527 -0.000000116 2 6 0.000002228 0.000167294 0.000000774 3 6 0.000176397 -0.000176224 0.000000096 4 1 0.000013503 0.000019892 -0.000000059 5 1 0.000019035 0.000040454 -0.000051119 6 1 0.000018625 0.000040949 0.000051259 7 1 -0.000000370 -0.000007926 0.000112555 8 1 -0.000000423 -0.000007740 -0.000113425 9 1 -0.000018677 0.000040605 -0.000051286 10 1 -0.000018476 0.000040863 0.000051349 11 1 -0.000013142 0.000019360 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178700 RMS 0.000077642 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. 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2634911548 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 61 RedAO= T NBF= 61 NBsUse= 61 1.00D-06 NBFU= 61 The nuclear repulsion energy is now 82.2634911548 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. Keep R1 integrals in memory in canonical form, NReq= 2454875. SCF Done: E(RB+HF-LYP) = -119.144312645 A.U. after 8 cycles Convg = 0.4253D-08 -V/T = 2.0107 S**2 = 0.0000 Range of M.O.s used for correlation: 1 61 NBasis= 61 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 61 NOA= 13 NOB= 13 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Store integrals in memory, NReq= 2219254. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 33.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17824 -10.17343 -10.16659 -0.77412 -0.67564 Alpha occ. eigenvalues -- -0.58024 -0.45163 -0.43127 -0.39338 -0.37662 Alpha occ. eigenvalues -- -0.33334 -0.33229 -0.32428 Alpha virt. eigenvalues -- 0.09580 0.14780 0.14926 0.15022 0.17050 Alpha virt. eigenvalues -- 0.19179 0.19658 0.19754 0.22799 0.26682 Alpha virt. eigenvalues -- 0.51166 0.51856 0.54770 0.56045 0.58417 Alpha virt. eigenvalues -- 0.66812 0.70250 0.73924 0.78923 0.87355 Alpha virt. eigenvalues -- 0.88445 0.89067 0.91303 0.92210 0.95768 Alpha virt. eigenvalues -- 0.96871 0.98294 1.03548 1.38607 1.46474 Alpha virt. eigenvalues -- 1.48169 1.56423 1.74243 1.90382 1.92519 Alpha virt. eigenvalues -- 1.97116 2.03818 2.09338 2.23361 2.25584 Alpha virt. eigenvalues -- 2.32832 2.38655 2.41536 2.57184 2.67295 Alpha virt. eigenvalues -- 4.13703 4.27836 4.45984 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.049695 0.385345 -0.050961 0.375525 0.378323 0.378323 2 C 0.385345 4.909303 0.383304 -0.028446 -0.035978 -0.035979 3 C -0.050961 0.383304 5.059776 0.004589 -0.004203 -0.004203 4 H 0.375525 -0.028446 0.004589 0.565458 -0.030460 -0.030459 5 H 0.378323 -0.035978 -0.004203 -0.030460 0.578567 -0.033051 6 H 0.378323 -0.035979 -0.004203 -0.030459 -0.033051 0.578568 7 H -0.039051 0.381565 -0.040043 -0.002749 -0.004602 0.005302 8 H -0.039051 0.381566 -0.040043 -0.002749 0.005302 -0.004601 9 H -0.003823 -0.035349 0.377440 -0.000027 0.004751 -0.000351 10 H -0.003823 -0.035349 0.377440 -0.000027 -0.000351 0.004752 11 H 0.004639 -0.028933 0.371156 -0.000175 -0.000023 -0.000023 7 8 9 10 11 1 C -0.039051 -0.039051 -0.003823 -0.003823 0.004639 2 C 0.381565 0.381566 -0.035349 -0.035349 -0.028933 3 C -0.040043 -0.040043 0.377440 0.377440 0.371156 4 H -0.002749 -0.002749 -0.000027 -0.000027 -0.000175 5 H -0.004602 0.005302 0.004751 -0.000351 -0.000023 6 H 0.005302 -0.004601 -0.000351 0.004752 -0.000023 7 H 0.608359 -0.039847 -0.004611 0.005350 -0.002755 8 H -0.039847 0.608359 0.005350 -0.004611 -0.002756 9 H -0.004611 0.005350 0.582638 -0.033284 -0.032133 10 H 0.005350 -0.004611 -0.033284 0.582638 -0.032133 11 H -0.002755 -0.002756 -0.032133 -0.032133 0.590624 Mulliken atomic charges: 1 1 C -0.435142 2 C -0.241049 3 C -0.434251 4 H 0.149521 5 H 0.141723 6 H 0.141722 7 H 0.133082 8 H 0.133083 9 H 0.139400 10 H 0.139399 11 H 0.132512 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002176 2 C 0.025116 3 C -0.022940 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.085326 2 C 0.157197 3 C 0.091690 4 H -0.029575 5 H -0.031343 6 H -0.031343 7 H -0.063374 8 H -0.063374 9 H -0.034608 10 H -0.034608 11 H -0.045988 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006935 2 C 0.030449 3 C -0.023514 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 227.5349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1733 Y= 0.0558 Z= 0.0000 Tot= 0.1821 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8870 YY= -21.5791 ZZ= -21.2371 XY= -0.0182 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3193 YY= -0.0113 ZZ= 0.3306 XY= -0.0182 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0790 YYY= 0.1937 ZZZ= 0.0001 XYY= -0.1634 XXY= 1.2463 XXZ= 0.0000 XZZ= -0.1003 YZZ= -0.4664 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -200.9609 YYYY= -69.1641 ZZZZ= -42.5046 XXXY= -0.1293 XXXZ= 0.0000 YYYX= -0.0077 YYYZ= 0.0001 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -44.7229 XXZZ= -41.3345 YYZZ= -16.8212 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.0225 N-N= 8.226349115479D+01 E-N=-4.391098218901D+02 KE= 1.178875470796D+02 Exact polarizability: 36.091 0.048 32.508 0.000 0.000 31.770 Approx polarizability: 41.992 0.059 42.430 0.000 0.000 43.169 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232450 -0.000197735 -0.000000176 2 6 -0.000316595 0.000172718 0.000000794 3 6 0.000114109 -0.000170556 0.000000032 4 1 0.000290763 -0.000159372 -0.000000041 5 1 -0.000043646 0.000117817 -0.000081325 6 1 -0.000044060 0.000118297 0.000081490 7 1 0.000048530 -0.000008486 0.000114136 8 1 0.000048481 -0.000008258 -0.000114993 9 1 -0.000079335 -0.000036313 -0.000017364 10 1 -0.000079134 -0.000036059 0.000017473 11 1 0.000293338 0.000207948 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316595 RMS 0.000134434 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. 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2634911548 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 61 RedAO= T NBF= 61 NBsUse= 61 1.00D-06 NBFU= 61 The nuclear repulsion energy is now 82.2634911548 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. Keep R1 integrals in memory in canonical form, NReq= 2454875. SCF Done: E(RB+HF-LYP) = -119.144312642 A.U. after 8 cycles Convg = 0.4258D-08 -V/T = 2.0107 S**2 = 0.0000 Range of M.O.s used for correlation: 1 61 NBasis= 61 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 61 NOA= 13 NOB= 13 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Store integrals in memory, NReq= 2219254. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 33.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17824 -10.17343 -10.16659 -0.77412 -0.67564 Alpha occ. eigenvalues -- -0.58024 -0.45163 -0.43127 -0.39338 -0.37662 Alpha occ. eigenvalues -- -0.33334 -0.33229 -0.32428 Alpha virt. eigenvalues -- 0.09580 0.14780 0.14926 0.15022 0.17050 Alpha virt. eigenvalues -- 0.19179 0.19658 0.19754 0.22799 0.26682 Alpha virt. eigenvalues -- 0.51166 0.51856 0.54770 0.56045 0.58417 Alpha virt. eigenvalues -- 0.66812 0.70250 0.73924 0.78923 0.87355 Alpha virt. eigenvalues -- 0.88445 0.89067 0.91303 0.92210 0.95768 Alpha virt. eigenvalues -- 0.96871 0.98294 1.03548 1.38607 1.46474 Alpha virt. eigenvalues -- 1.48169 1.56423 1.74243 1.90382 1.92519 Alpha virt. eigenvalues -- 1.97116 2.03818 2.09338 2.23361 2.25584 Alpha virt. eigenvalues -- 2.32832 2.38655 2.41536 2.57184 2.67295 Alpha virt. eigenvalues -- 4.13703 4.27836 4.45984 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059773 0.383305 -0.050961 0.371156 0.377440 0.377440 2 C 0.383305 4.909303 0.385344 -0.028932 -0.035349 -0.035350 3 C -0.050961 0.385344 5.049697 0.004639 -0.003823 -0.003823 4 H 0.371156 -0.028932 0.004639 0.590625 -0.032134 -0.032133 5 H 0.377440 -0.035349 -0.003823 -0.032134 0.582639 -0.033285 6 H 0.377440 -0.035350 -0.003823 -0.032133 -0.033285 0.582638 7 H -0.040043 0.381565 -0.039051 -0.002755 -0.004611 0.005350 8 H -0.040043 0.381566 -0.039051 -0.002756 0.005350 -0.004611 9 H -0.004203 -0.035978 0.378323 -0.000023 0.004751 -0.000351 10 H -0.004203 -0.035978 0.378323 -0.000023 -0.000351 0.004752 11 H 0.004589 -0.028446 0.375525 -0.000175 -0.000027 -0.000027 7 8 9 10 11 1 C -0.040043 -0.040043 -0.004203 -0.004203 0.004589 2 C 0.381565 0.381566 -0.035978 -0.035978 -0.028446 3 C -0.039051 -0.039051 0.378323 0.378323 0.375525 4 H -0.002755 -0.002756 -0.000023 -0.000023 -0.000175 5 H -0.004611 0.005350 0.004751 -0.000351 -0.000027 6 H 0.005350 -0.004611 -0.000351 0.004752 -0.000027 7 H 0.608359 -0.039847 -0.004602 0.005302 -0.002749 8 H -0.039847 0.608359 0.005302 -0.004602 -0.002749 9 H -0.004602 0.005302 0.578567 -0.033050 -0.030459 10 H 0.005302 -0.004602 -0.033050 0.578567 -0.030459 11 H -0.002749 -0.002749 -0.030459 -0.030459 0.565457 Mulliken atomic charges: 1 1 C -0.434251 2 C -0.241049 3 C -0.435142 4 H 0.132512 5 H 0.139400 6 H 0.139399 7 H 0.133082 8 H 0.133083 9 H 0.141723 10 H 0.141723 11 H 0.149521 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.022940 2 C 0.025116 3 C -0.002176 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.091691 2 C 0.157197 3 C 0.085326 4 H -0.045988 5 H -0.034608 6 H -0.034608 7 H -0.063374 8 H -0.063374 9 H -0.031343 10 H -0.031343 11 H -0.029575 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.023514 2 C 0.030449 3 C -0.006935 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 227.5349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1733 Y= 0.0558 Z= 0.0000 Tot= 0.1821 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8870 YY= -21.5791 ZZ= -21.2371 XY= 0.0183 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3193 YY= -0.0113 ZZ= 0.3306 XY= 0.0183 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0788 YYY= 0.1937 ZZZ= 0.0001 XYY= 0.1634 XXY= 1.2463 XXZ= 0.0000 XZZ= 0.1003 YZZ= -0.4664 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -200.9609 YYYY= -69.1641 ZZZZ= -42.5046 XXXY= 0.1294 XXXZ= 0.0000 YYYX= 0.0078 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.7229 XXZZ= -41.3345 YYZZ= -16.8212 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= -0.0225 N-N= 8.226349115479D+01 E-N=-4.391098219026D+02 KE= 1.178875470790D+02 Exact polarizability: 36.091 -0.048 32.508 0.000 0.000 31.770 Approx polarizability: 41.992 -0.059 42.430 0.000 0.000 43.169 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116406 -0.000171857 -0.000000183 2 6 0.000321050 0.000172726 0.000000792 3 6 0.000230142 -0.000196430 0.000000039 4 1 -0.000292984 0.000208478 -0.000000064 5 1 0.000079693 -0.000036466 -0.000017194 6 1 0.000079284 -0.000035972 0.000017386 7 1 -0.000049272 -0.000008488 0.000114135 8 1 -0.000049324 -0.000008262 -0.000114992 9 1 0.000044007 0.000117965 -0.000081489 10 1 0.000044207 0.000118213 0.000081584 11 1 -0.000290397 -0.000159906 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321050 RMS 0.000134720 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. 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2634911548 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 61 RedAO= T NBF= 61 NBsUse= 61 1.00D-06 NBFU= 61 The nuclear repulsion energy is now 82.2634911548 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. Keep R1 integrals in memory in canonical form, NReq= 2454875. SCF Done: E(RB+HF-LYP) = -119.144264687 A.U. after 8 cycles Convg = 0.2944D-08 -V/T = 2.0107 S**2 = 0.0000 Range of M.O.s used for correlation: 1 61 NBasis= 61 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 61 NOA= 13 NOB= 13 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Store integrals in memory, NReq= 2219254. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 33.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17961 -10.16933 -10.16932 -0.77433 -0.67506 Alpha occ. eigenvalues -- -0.58060 -0.45181 -0.43125 -0.39284 -0.37543 Alpha occ. eigenvalues -- -0.33334 -0.33280 -0.32481 Alpha virt. eigenvalues -- 0.09579 0.14797 0.15055 0.15094 0.16860 Alpha virt. eigenvalues -- 0.19310 0.19653 0.19669 0.22809 0.26673 Alpha virt. eigenvalues -- 0.51256 0.51859 0.54767 0.56001 0.58407 Alpha virt. eigenvalues -- 0.66756 0.70185 0.73899 0.79021 0.87304 Alpha virt. eigenvalues -- 0.88425 0.89062 0.91494 0.92264 0.95721 Alpha virt. eigenvalues -- 0.96808 0.98366 1.03511 1.38705 1.46464 Alpha virt. eigenvalues -- 1.48134 1.56340 1.74266 1.90400 1.92518 Alpha virt. eigenvalues -- 1.97066 2.03809 2.09359 2.23442 2.25644 Alpha virt. eigenvalues -- 2.32708 2.38687 2.41547 2.57146 2.67260 Alpha virt. eigenvalues -- 4.13701 4.27901 4.45918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.052817 0.384599 -0.050812 0.371858 0.379404 0.379404 2 C 0.384599 4.912309 0.384598 -0.029174 -0.035512 -0.035513 3 C -0.050812 0.384598 5.052819 0.004645 -0.003938 -0.003939 4 H 0.371858 -0.029174 0.004645 0.585295 -0.031305 -0.031304 5 H 0.379404 -0.035512 -0.003938 -0.031305 0.572370 -0.032083 6 H 0.379404 -0.035513 -0.003939 -0.031304 -0.032083 0.572370 7 H -0.039779 0.379881 -0.039779 -0.002792 -0.004607 0.005331 8 H -0.039779 0.379882 -0.039780 -0.002792 0.005331 -0.004606 9 H -0.003938 -0.035512 0.379404 -0.000023 0.004619 -0.000347 10 H -0.003939 -0.035512 0.379403 -0.000022 -0.000347 0.004619 11 H 0.004645 -0.029174 0.371858 -0.000179 -0.000023 -0.000022 7 8 9 10 11 1 C -0.039779 -0.039779 -0.003938 -0.003939 0.004645 2 C 0.379881 0.379882 -0.035512 -0.035512 -0.029174 3 C -0.039779 -0.039780 0.379404 0.379403 0.371858 4 H -0.002792 -0.002792 -0.000023 -0.000022 -0.000179 5 H -0.004607 0.005331 0.004619 -0.000347 -0.000023 6 H 0.005331 -0.004606 -0.000347 0.004619 -0.000022 7 H 0.618046 -0.041174 -0.004607 0.005331 -0.002792 8 H -0.041174 0.618046 0.005331 -0.004606 -0.002792 9 H -0.004607 0.005331 0.572370 -0.032083 -0.031304 10 H 0.005331 -0.004606 -0.032083 0.572369 -0.031304 11 H -0.002792 -0.002792 -0.031304 -0.031304 0.585295 Mulliken atomic charges: 1 1 C -0.434479 2 C -0.240871 3 C -0.434479 4 H 0.135792 5 H 0.146091 6 H 0.146091 7 H 0.126940 8 H 0.126941 9 H 0.146091 10 H 0.146091 11 H 0.135792 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006505 2 C 0.013010 3 C -0.006505 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.086296 2 C 0.162086 3 C 0.086296 4 H -0.041621 5 H -0.028171 6 H -0.028170 7 H -0.069377 8 H -0.069377 9 H -0.028170 10 H -0.028170 11 H -0.041620 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011666 2 C 0.023331 3 C -0.011666 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 227.5361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1002 Z= 0.0000 Tot= 0.1002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9062 YY= -21.5847 ZZ= -21.2139 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3379 YY= -0.0165 ZZ= 0.3544 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.1972 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.9376 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.6544 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -201.4066 YYYY= -69.2583 ZZZZ= -42.4222 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -44.6154 XXZZ= -41.2296 YYZZ= -16.8129 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.226349115479D+01 E-N=-4.391108669520D+02 KE= 1.178877016459D+02 Exact polarizability: 36.135 0.000 32.509 0.000 0.000 31.726 Approx polarizability: 42.037 0.000 42.425 0.000 0.000 43.109 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119581 -0.000369124 -0.000000181 2 6 0.000002224 -0.000095186 0.000000796 3 6 0.000117277 -0.000367822 0.000000034 4 1 -0.000132679 0.000067468 -0.000000059 5 1 0.000036993 0.000107846 -0.000263237 6 1 0.000036569 0.000108353 0.000263421 7 1 -0.000000369 0.000132520 0.000363028 8 1 -0.000000420 0.000132743 -0.000363884 9 1 -0.000036631 0.000108001 -0.000263405 10 1 -0.000036424 0.000108262 0.000263509 11 1 0.000133039 0.000066939 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369124 RMS 0.000172505 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. 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2634911548 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 61 RedAO= T NBF= 61 NBsUse= 61 1.00D-06 NBFU= 61 The nuclear repulsion energy is now 82.2634911548 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. Keep R1 integrals in memory in canonical form, NReq= 2454875. SCF Done: E(RB+HF-LYP) = -119.144347818 A.U. after 8 cycles Convg = 0.2929D-08 -V/T = 2.0107 S**2 = 0.0000 Range of M.O.s used for correlation: 1 61 NBasis= 61 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 61 NOA= 13 NOB= 13 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Store integrals in memory, NReq= 2219254. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 33.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17688 -10.17069 -10.17068 -0.77380 -0.67622 Alpha occ. eigenvalues -- -0.57996 -0.45132 -0.43094 -0.39389 -0.37776 Alpha occ. eigenvalues -- -0.33312 -0.33235 -0.32394 Alpha virt. eigenvalues -- 0.09612 0.14764 0.14878 0.14976 0.17239 Alpha virt. eigenvalues -- 0.19206 0.19503 0.19708 0.22802 0.26675 Alpha virt. eigenvalues -- 0.51080 0.51873 0.54820 0.56073 0.58387 Alpha virt. eigenvalues -- 0.66873 0.70301 0.73943 0.78825 0.87429 Alpha virt. eigenvalues -- 0.88584 0.89053 0.91102 0.92064 0.95800 Alpha virt. eigenvalues -- 0.97058 0.98094 1.03576 1.38511 1.46484 Alpha virt. eigenvalues -- 1.48207 1.56502 1.74218 1.90367 1.92531 Alpha virt. eigenvalues -- 1.97155 2.03824 2.09320 2.23289 2.25527 Alpha virt. eigenvalues -- 2.32956 2.38610 2.41517 2.57224 2.67324 Alpha virt. eigenvalues -- 4.13715 4.27764 4.46046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.056405 0.384248 -0.051101 0.374982 0.376295 0.376295 2 C 0.384248 4.906058 0.384247 -0.028219 -0.035814 -0.035814 3 C -0.051101 0.384247 5.056407 0.004584 -0.004095 -0.004095 4 H 0.374982 -0.028219 0.004584 0.570561 -0.031276 -0.031276 5 H 0.376295 -0.035814 -0.004095 -0.031276 0.588931 -0.034262 6 H 0.376295 -0.035814 -0.004095 -0.031276 -0.034262 0.588932 7 H -0.039312 0.383163 -0.039313 -0.002715 -0.004603 0.005319 8 H -0.039312 0.383164 -0.039313 -0.002715 0.005319 -0.004602 9 H -0.004095 -0.035814 0.376295 -0.000028 0.004883 -0.000354 10 H -0.004095 -0.035814 0.376295 -0.000028 -0.000354 0.004884 11 H 0.004584 -0.028220 0.374982 -0.000170 -0.000028 -0.000028 7 8 9 10 11 1 C -0.039312 -0.039312 -0.004095 -0.004095 0.004584 2 C 0.383163 0.383164 -0.035814 -0.035814 -0.028220 3 C -0.039313 -0.039313 0.376295 0.376295 0.374982 4 H -0.002715 -0.002715 -0.000028 -0.000028 -0.000170 5 H -0.004603 0.005319 0.004883 -0.000354 -0.000028 6 H 0.005319 -0.004602 -0.000354 0.004884 -0.000028 7 H 0.598807 -0.038532 -0.004602 0.005319 -0.002715 8 H -0.038532 0.598807 0.005319 -0.004602 -0.002715 9 H -0.004602 0.005319 0.588931 -0.034262 -0.031276 10 H 0.005319 -0.004602 -0.034262 0.588931 -0.031275 11 H -0.002715 -0.002715 -0.031276 -0.031275 0.570561 Mulliken atomic charges: 1 1 C -0.434895 2 C -0.241187 3 C -0.434895 4 H 0.146299 5 H 0.135003 6 H 0.135003 7 H 0.139183 8 H 0.139183 9 H 0.135003 10 H 0.135003 11 H 0.146299 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018590 2 C 0.037179 3 C -0.018590 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.090724 2 C 0.152365 3 C 0.090723 4 H -0.033865 5 H -0.037812 6 H -0.037812 7 H -0.057418 8 H -0.057418 9 H -0.037812 10 H -0.037812 11 H -0.033864 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018765 2 C 0.037530 3 C -0.018765 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 227.5333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2120 Z= 0.0000 Tot= 0.2120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8658 YY= -21.5743 ZZ= -21.2611 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2987 YY= -0.0072 ZZ= 0.3059 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.5846 ZZZ= 0.0001 XYY= 0.0000 XXY= 1.5571 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.2782 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -200.4902 YYYY= -69.0748 ZZZZ= -42.5904 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.8296 XXZZ= -41.4395 YYZZ= -16.8319 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.226349115479D+01 E-N=-4.391087213975D+02 KE= 1.178873640183D+02 Exact polarizability: 36.039 0.000 32.507 0.000 0.000 31.817 Approx polarizability: 41.934 0.000 42.436 0.000 0.000 43.232 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234888 0.000019878 -0.000000178 2 6 0.000002231 0.000417587 0.000000789 3 6 0.000232585 0.000021182 0.000000037 4 1 0.000157292 -0.000017494 -0.000000045 5 1 0.000000400 -0.000040309 0.000165798 6 1 0.000000000 -0.000039844 -0.000165624 7 1 -0.000000373 -0.000131558 -0.000130873 8 1 -0.000000424 -0.000131327 0.000130015 9 1 -0.000000044 -0.000040164 0.000165631 10 1 0.000000151 -0.000039923 -0.000165532 11 1 -0.000156930 -0.000018029 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417587 RMS 0.000125439 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. 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2634911548 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 61 RedAO= T NBF= 61 NBsUse= 61 1.00D-06 NBFU= 61 The nuclear repulsion energy is now 82.2634911548 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. Keep R1 integrals in memory in canonical form, NReq= 2454875. SCF Done: E(RB+HF-LYP) = -119.144304935 A.U. after 7 cycles Convg = 0.4515D-08 -V/T = 2.0107 S**2 = 0.0000 Range of M.O.s used for correlation: 1 61 NBasis= 61 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 61 NOA= 13 NOB= 13 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Store integrals in memory, NReq= 2219254. 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. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 33.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17824 -10.17001 -10.17000 -0.77406 -0.67564 Alpha occ. eigenvalues -- -0.58028 -0.45155 -0.43110 -0.39338 -0.37658 Alpha occ. eigenvalues -- -0.33323 -0.33259 -0.32439 Alpha virt. eigenvalues -- 0.09599 0.14776 0.14985 0.15026 0.17038 Alpha virt. eigenvalues -- 0.19391 0.19410 0.19728 0.22805 0.26674 Alpha virt. eigenvalues -- 0.51168 0.51866 0.54792 0.56040 0.58397 Alpha virt. eigenvalues -- 0.66813 0.70242 0.73922 0.78924 0.87363 Alpha virt. eigenvalues -- 0.88512 0.89055 0.91298 0.92165 0.95744 Alpha virt. eigenvalues -- 0.96945 0.98232 1.03542 1.38608 1.46474 Alpha virt. eigenvalues -- 1.48170 1.56421 1.74242 1.90384 1.92525 Alpha virt. eigenvalues -- 1.97110 2.03816 2.09340 2.23366 2.25585 Alpha virt. eigenvalues -- 2.32832 2.38649 2.41532 2.57185 2.67292 Alpha virt. eigenvalues -- 4.13708 4.27832 4.45982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054566 0.384483 -0.050954 0.373461 0.375887 0.379757 2 C 0.384483 4.909089 0.384483 -0.028696 -0.036228 -0.035106 3 C -0.050954 0.384483 5.054568 0.004614 -0.004125 -0.003909 4 H 0.373461 -0.028696 0.004614 0.577882 -0.032068 -0.030520 5 H 0.375887 -0.036228 -0.004125 -0.032068 0.591438 -0.033161 6 H 0.379757 -0.035106 -0.003909 -0.030520 -0.033161 0.569931 7 H -0.040208 0.379621 -0.040208 -0.002743 -0.004679 0.005320 8 H -0.038891 0.383395 -0.038891 -0.002763 0.005330 -0.004532 9 H -0.004125 -0.036228 0.375887 -0.000027 0.004863 -0.000351 10 H -0.003909 -0.035105 0.379757 -0.000023 -0.000351 0.004639 11 H 0.004614 -0.028696 0.373461 -0.000175 -0.000027 -0.000023 7 8 9 10 11 1 C -0.040208 -0.038891 -0.004125 -0.003909 0.004614 2 C 0.379621 0.383395 -0.036228 -0.035105 -0.028696 3 C -0.040208 -0.038891 0.375887 0.379757 0.373461 4 H -0.002743 -0.002763 -0.000027 -0.000023 -0.000175 5 H -0.004679 0.005330 0.004863 -0.000351 -0.000027 6 H 0.005320 -0.004532 -0.000351 0.004639 -0.000023 7 H 0.619252 -0.039838 -0.004678 0.005320 -0.002743 8 H -0.039838 0.597629 0.005330 -0.004532 -0.002763 9 H -0.004678 0.005330 0.591437 -0.033161 -0.032068 10 H 0.005320 -0.004532 -0.033161 0.569930 -0.030520 11 H -0.002743 -0.002763 -0.032068 -0.030520 0.577882 Mulliken atomic charges: 1 1 C -0.434683 2 C -0.241013 3 C -0.434683 4 H 0.141058 5 H 0.133121 6 H 0.147955 7 H 0.125584 8 H 0.140527 9 H 0.133121 10 H 0.147955 11 H 0.141058 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012549 2 C 0.025098 3 C -0.012549 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.088512 2 C 0.157233 3 C 0.088512 4 H -0.037733 5 H -0.038826 6 H -0.027169 7 H -0.069339 8 H -0.057463 9 H -0.038826 10 H -0.027170 11 H -0.037732 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015216 2 C 0.030432 3 C -0.015216 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 227.5347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0560 Z= -0.1526 Tot= 0.1626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8857 YY= -21.5795 ZZ= -21.2378 XY= 0.0000 XZ= 0.0000 YZ= 0.0234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3180 YY= -0.0119 ZZ= 0.3298 XY= 0.0000 XZ= 0.0000 YZ= 0.0234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.1940 ZZZ= -0.3333 XYY= 0.0000 XXY= 1.2478 XXZ= -0.2531 XZZ= 0.0000 YZZ= -0.4661 YYZ= -0.2275 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -200.9446 YYYY= -69.1665 ZZZZ= -42.5076 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0101 ZZZX= -0.0001 ZZZY= 0.0608 XXYY= -44.7221 XXZZ= -41.3349 YYZZ= -16.8229 XXYZ= 0.1512 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.226349115479D+01 E-N=-4.391097790254D+02 KE= 1.178875285107D+02 Exact polarizability: 36.086 0.000 32.508 0.000 -0.046 31.771 Approx polarizability: 41.984 0.000 42.430 0.000 -0.065 43.170 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178987 -0.000170231 -0.000249372 2 6 0.000002229 0.000158552 -0.000315258 3 6 0.000176683 -0.000168929 -0.000249159 4 1 0.000013105 0.000019478 -0.000120391 5 1 0.000046689 -0.000154684 0.000132064 6 1 -0.000009629 0.000230217 0.000217258 7 1 -0.000000370 0.000206036 0.000299453 8 1 -0.000000424 -0.000214982 0.000056516 9 1 -0.000046332 -0.000154535 0.000131891 10 1 0.000009775 0.000230128 0.000217353 11 1 -0.000012739 0.000018950 -0.000120356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315258 RMS 0.000162249 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. 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2634911548 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 61 RedAO= T NBF= 61 NBsUse= 61 1.00D-06 NBFU= 61 The nuclear repulsion energy is now 82.2634911548 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. Keep R1 integrals in memory in canonical form, NReq= 2454875. SCF Done: E(RB+HF-LYP) = -119.144304937 A.U. after 7 cycles Convg = 0.4516D-08 -V/T = 2.0107 S**2 = 0.0000 Range of M.O.s used for correlation: 1 61 NBasis= 61 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 61 NOA= 13 NOB= 13 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Store integrals in memory, NReq= 2219254. 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. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 33.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17824 -10.17001 -10.17000 -0.77406 -0.67564 Alpha occ. eigenvalues -- -0.58028 -0.45155 -0.43110 -0.39338 -0.37658 Alpha occ. eigenvalues -- -0.33323 -0.33259 -0.32439 Alpha virt. eigenvalues -- 0.09599 0.14776 0.14985 0.15026 0.17038 Alpha virt. eigenvalues -- 0.19391 0.19410 0.19728 0.22805 0.26674 Alpha virt. eigenvalues -- 0.51168 0.51866 0.54792 0.56040 0.58397 Alpha virt. eigenvalues -- 0.66813 0.70242 0.73922 0.78924 0.87363 Alpha virt. eigenvalues -- 0.88512 0.89055 0.91298 0.92165 0.95744 Alpha virt. eigenvalues -- 0.96945 0.98232 1.03542 1.38608 1.46474 Alpha virt. eigenvalues -- 1.48170 1.56421 1.74242 1.90384 1.92525 Alpha virt. eigenvalues -- 1.97110 2.03816 2.09340 2.23366 2.25585 Alpha virt. eigenvalues -- 2.32832 2.38649 2.41532 2.57185 2.67292 Alpha virt. eigenvalues -- 4.13708 4.27832 4.45982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054566 0.384483 -0.050954 0.373461 0.379757 0.375887 2 C 0.384483 4.909089 0.384483 -0.028696 -0.035105 -0.036228 3 C -0.050954 0.384483 5.054568 0.004614 -0.003908 -0.004125 4 H 0.373461 -0.028696 0.004614 0.577883 -0.030521 -0.032068 5 H 0.379757 -0.035105 -0.003908 -0.030521 0.569930 -0.033161 6 H 0.375887 -0.036228 -0.004125 -0.032068 -0.033161 0.591438 7 H -0.038891 0.383394 -0.038891 -0.002763 -0.004533 0.005330 8 H -0.040208 0.379621 -0.040208 -0.002743 0.005320 -0.004678 9 H -0.003908 -0.035105 0.379757 -0.000023 0.004638 -0.000351 10 H -0.004125 -0.036228 0.375887 -0.000027 -0.000351 0.004863 11 H 0.004614 -0.028696 0.373461 -0.000175 -0.000023 -0.000027 7 8 9 10 11 1 C -0.038891 -0.040208 -0.003908 -0.004125 0.004614 2 C 0.383394 0.379621 -0.035105 -0.036228 -0.028696 3 C -0.038891 -0.040208 0.379757 0.375887 0.373461 4 H -0.002763 -0.002743 -0.000023 -0.000027 -0.000175 5 H -0.004533 0.005320 0.004638 -0.000351 -0.000023 6 H 0.005330 -0.004678 -0.000351 0.004863 -0.000027 7 H 0.597630 -0.039838 -0.004532 0.005330 -0.002763 8 H -0.039838 0.619251 0.005320 -0.004678 -0.002743 9 H -0.004532 0.005320 0.569930 -0.033161 -0.030520 10 H 0.005330 -0.004678 -0.033161 0.591437 -0.032068 11 H -0.002763 -0.002743 -0.030520 -0.032068 0.577882 Mulliken atomic charges: 1 1 C -0.434683 2 C -0.241013 3 C -0.434683 4 H 0.141057 5 H 0.147956 6 H 0.133121 7 H 0.140526 8 H 0.125584 9 H 0.147956 10 H 0.133121 11 H 0.141057 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012549 2 C 0.025098 3 C -0.012549 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.088512 2 C 0.157233 3 C 0.088512 4 H -0.037733 5 H -0.027169 6 H -0.038826 7 H -0.057463 8 H -0.069338 9 H -0.027169 10 H -0.038826 11 H -0.037733 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015216 2 C 0.030432 3 C -0.015216 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 227.5347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0560 Z= 0.1526 Tot= 0.1626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8857 YY= -21.5795 ZZ= -21.2378 XY= 0.0000 XZ= 0.0000 YZ= -0.0234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3180 YY= -0.0119 ZZ= 0.3298 XY= 0.0000 XZ= 0.0000 YZ= -0.0234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.1940 ZZZ= 0.3334 XYY= 0.0000 XXY= 1.2478 XXZ= 0.2531 XZZ= 0.0000 YZZ= -0.4661 YYZ= 0.2274 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -200.9447 YYYY= -69.1666 ZZZZ= -42.5076 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0099 ZZZX= 0.0000 ZZZY= -0.0609 XXYY= -44.7221 XXZZ= -41.3349 YYZZ= -16.8229 XXYZ= -0.1514 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.226349115479D+01 E-N=-4.391097791041D+02 KE= 1.178875285014D+02 Exact polarizability: 36.086 0.000 32.508 0.000 0.046 31.771 Approx polarizability: 41.984 0.000 42.430 0.000 0.065 43.170 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178984 -0.000170236 0.000249010 2 6 0.000002227 0.000158558 0.000316844 3 6 0.000176680 -0.000168931 0.000249229 4 1 0.000013087 0.000019495 0.000120286 5 1 -0.000009208 0.000229722 -0.000217098 6 1 0.000046287 -0.000154206 -0.000131864 7 1 -0.000000372 -0.000215209 -0.000057372 8 1 -0.000000420 0.000206263 -0.000300311 9 1 0.000009570 0.000229873 -0.000217260 10 1 -0.000046137 -0.000154288 -0.000131780 11 1 -0.000012732 0.000018958 0.000120317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316844 RMS 0.000162324 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.5609521366D-08 Isotropic polarizability= 33.46 Bohr**3. 1 2 3 1 0.360877D+02 2 0.591097D-05 0.325073D+02 3 -0.539883D-05 0.914961D-05 0.317705D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 3.6541289164D-07 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 33 D= 1.5660402232D-04 Max difference in off-diagonal hyperpolarizabilities= 2.4824475677D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.673493D-03 K= 2 block: 1 2 1 0.252971D+02 2 0.386839D-03 0.651778D+00 K= 3 block: 1 2 3 1 -0.108702D-02 2 0.474555D-03 -0.177148D-02 3 0.193618D-03 -0.241037D+02 0.288907D-02 Full mass-weighted force constant matrix: Low frequencies --- -15.1912 0.0008 0.0009 0.0011 14.6990 30.7330 Low frequencies --- 222.0590 272.7395 366.1130 Diagonal vibrational polarizability: 0.3997994 0.4384188 0.6083741 Diagonal vibrational hyperpolarizability: 0.0000509 -1.0461152 -0.0005474 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 -- 222.0104 272.7368 366.1130 Red. masses -- 1.0278 1.1369 2.0603 Frc consts -- 0.0298 0.0498 0.1627 IR Inten -- 0.0000 0.0007 0.1346 Raman Activ -- 0.0024 0.0060 0.2393 Depolar (P) -- 0.7500 0.7500 0.1163 Depolar (U) -- 0.8571 0.8571 0.2084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.04 0.17 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.17 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 0.04 -0.17 -0.06 0.00 4 1 0.00 0.00 -0.37 0.00 0.00 0.46 -0.02 -0.34 0.00 5 1 -0.18 0.30 0.24 0.26 -0.21 -0.10 0.39 -0.08 -0.01 6 1 0.18 -0.30 0.24 -0.26 0.21 -0.10 0.39 -0.08 0.01 7 1 0.01 0.00 0.00 0.00 0.09 -0.16 0.00 0.15 0.01 8 1 -0.01 0.00 0.00 0.00 -0.09 -0.16 0.00 0.15 -0.01 9 1 -0.18 -0.30 -0.24 -0.26 -0.21 -0.10 -0.39 -0.08 -0.01 10 1 0.18 0.30 -0.24 0.26 0.21 -0.10 -0.39 -0.08 0.01 11 1 0.00 0.00 0.37 0.00 0.00 0.46 0.02 -0.34 0.00 4 5 6 A A A Frequencies -- 758.6978 880.8151 921.3119 Red. masses -- 1.0795 2.5668 1.0995 Frc consts -- 0.3661 1.1733 0.5499 IR Inten -- 3.5588 0.7636 0.0000 Raman Activ -- 0.1624 10.1337 0.0076 Depolar (P) -- 0.7500 0.2802 0.7500 Depolar (U) -- 0.8571 0.4377 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.22 0.06 0.00 0.00 0.00 0.06 2 6 0.00 0.00 0.08 0.00 -0.20 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.02 -0.22 0.06 0.00 0.00 0.00 -0.06 4 1 0.00 0.00 -0.11 0.45 0.40 0.00 0.00 0.00 -0.19 5 1 -0.21 -0.19 -0.13 0.00 0.11 0.02 -0.31 -0.23 -0.13 6 1 0.21 0.19 -0.13 0.00 0.11 -0.02 0.31 0.23 -0.13 7 1 0.00 0.46 -0.28 0.00 -0.19 0.00 0.36 0.00 0.00 8 1 0.00 -0.46 -0.28 0.00 -0.19 0.00 -0.36 0.00 0.00 9 1 0.21 -0.19 -0.13 0.00 0.11 0.02 -0.31 0.23 0.13 10 1 -0.21 0.19 -0.13 0.00 0.11 -0.02 0.31 -0.23 0.13 11 1 0.00 0.00 -0.11 -0.45 0.40 0.00 0.00 0.00 0.19 7 8 9 A A A Frequencies -- 940.9373 1068.0299 1190.0721 Red. masses -- 1.1998 2.4115 1.7748 Frc consts -- 0.6258 1.6207 1.4810 IR Inten -- 2.1594 0.4214 1.2365 Raman Activ -- 0.3199 6.1167 3.5938 Depolar (P) -- 0.7500 0.7500 0.5295 Depolar (U) -- 0.8571 0.8571 0.6924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.00 -0.14 -0.10 0.00 -0.04 0.13 0.00 2 6 -0.04 0.00 0.00 0.26 0.00 0.00 0.00 -0.18 0.00 3 6 -0.02 -0.09 0.00 -0.14 0.10 0.00 0.04 0.13 0.00 4 1 -0.33 -0.36 0.00 -0.18 -0.16 0.00 -0.31 -0.28 0.00 5 1 0.33 0.01 -0.03 -0.14 -0.13 -0.02 0.36 0.01 -0.06 6 1 0.33 0.01 0.03 -0.14 -0.13 0.02 0.36 0.01 0.06 7 1 0.20 0.00 0.00 0.56 0.00 0.00 0.00 -0.17 -0.01 8 1 0.20 0.00 0.00 0.56 0.00 0.00 0.00 -0.17 0.01 9 1 0.33 -0.01 0.03 -0.14 0.13 0.02 -0.36 0.01 -0.06 10 1 0.33 -0.01 -0.03 -0.14 0.13 -0.02 -0.36 0.01 0.06 11 1 -0.33 0.36 0.00 -0.18 0.16 0.00 0.31 -0.28 0.00 10 11 12 A A A Frequencies -- 1229.5177 1332.2344 1387.7619 Red. masses -- 1.6623 1.1237 1.4076 Frc consts -- 1.4806 1.1751 1.5972 IR Inten -- 0.2258 0.0000 5.2405 Raman Activ -- 0.9838 12.6531 0.2042 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 0.12 0.00 0.00 -0.07 -0.02 0.05 0.00 2 6 0.00 0.00 -0.18 0.00 0.00 0.00 0.17 0.00 0.00 3 6 0.00 0.00 0.12 0.00 0.00 0.07 -0.02 -0.05 0.00 4 1 0.00 0.00 -0.22 0.00 0.00 0.10 -0.19 -0.19 0.00 5 1 -0.25 -0.26 -0.10 0.13 0.14 0.04 -0.03 -0.10 -0.10 6 1 0.25 0.26 -0.10 -0.13 -0.14 0.04 -0.03 -0.10 0.10 7 1 0.00 -0.36 0.10 0.64 0.00 0.00 -0.61 0.00 0.00 8 1 0.00 0.36 0.10 -0.64 0.00 0.00 -0.61 0.00 0.00 9 1 0.25 -0.26 -0.10 0.13 -0.14 -0.04 -0.03 0.10 0.10 10 1 -0.25 0.26 -0.10 -0.13 0.14 -0.04 -0.03 0.10 -0.10 11 1 0.00 0.00 -0.22 0.00 0.00 -0.10 -0.19 0.19 0.00 13 14 15 A A A Frequencies -- 1434.1305 1450.1090 1520.1806 Red. masses -- 1.2860 1.2343 1.0399 Frc consts -- 1.5584 1.5292 1.4159 IR Inten -- 3.1102 1.4893 0.0000 Raman Activ -- 5.4448 2.7413 38.3390 Depolar (P) -- 0.7500 0.7072 0.7500 Depolar (U) -- 0.8571 0.8285 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.04 0.00 -0.08 -0.06 0.00 0.00 0.00 -0.04 2 6 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.10 -0.04 0.00 0.08 -0.06 0.00 0.00 0.00 0.04 4 1 -0.18 -0.33 0.00 0.21 0.35 0.00 0.00 0.00 0.50 5 1 -0.38 -0.08 -0.10 0.35 0.13 0.15 -0.33 0.10 0.04 6 1 -0.38 -0.08 0.10 0.35 0.13 -0.15 0.33 -0.10 0.04 7 1 0.17 0.00 0.00 0.00 0.02 -0.01 -0.04 0.00 0.00 8 1 0.17 0.00 0.00 0.00 0.02 0.01 0.04 0.00 0.00 9 1 -0.38 0.08 0.10 -0.35 0.13 0.15 -0.33 -0.10 -0.04 10 1 -0.38 0.08 -0.10 -0.35 0.13 -0.15 0.33 0.10 -0.04 11 1 -0.18 0.33 0.00 -0.21 0.35 0.00 0.00 0.00 -0.50 16 17 18 A A A Frequencies -- 1520.7842 1528.6047 1537.7240 Red. masses -- 1.0472 1.0522 1.0411 Frc consts -- 1.4270 1.4486 1.4505 IR Inten -- 0.0398 1.5389 10.5781 Raman Activ -- 42.0922 0.5425 0.1073 Depolar (P) -- 0.7496 0.7500 0.7500 Depolar (U) -- 0.8569 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 0.04 0.00 0.00 0.00 -0.03 2 6 0.00 0.05 0.00 -0.03 0.00 0.00 0.00 0.00 -0.03 3 6 -0.01 -0.01 0.00 -0.01 -0.04 0.00 0.00 0.00 -0.03 4 1 -0.09 -0.13 0.00 0.13 0.22 0.00 0.00 0.00 0.50 5 1 -0.04 0.22 0.16 0.07 -0.36 -0.28 -0.34 0.10 0.03 6 1 -0.04 0.22 -0.16 0.07 -0.36 0.28 0.34 -0.10 0.03 7 1 0.00 -0.45 0.35 0.08 0.00 0.00 0.00 -0.04 0.00 8 1 0.00 -0.45 -0.35 0.08 0.00 0.00 0.00 0.04 0.00 9 1 0.04 0.22 0.16 0.07 0.36 0.28 0.34 0.10 0.03 10 1 0.04 0.22 -0.16 0.07 0.36 -0.28 -0.34 -0.10 0.03 11 1 0.09 -0.13 0.00 0.13 -0.22 0.00 0.00 0.00 0.50 19 20 21 A A A Frequencies -- 1544.8115 3035.4951 3037.4481 Red. masses -- 1.0795 1.0608 1.0354 Frc consts -- 1.5179 5.7587 5.6282 IR Inten -- 3.2070 24.0779 35.6224 Raman Activ -- 6.9183 135.0540 1.5603 Depolar (P) -- 0.7324 0.1246 0.7500 Depolar (U) -- 0.8456 0.2216 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.00 0.01 0.00 0.03 0.02 0.00 2 6 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 3 6 0.02 0.02 0.00 0.00 0.01 0.00 0.03 -0.02 0.00 4 1 0.12 0.21 0.00 0.03 -0.03 0.00 -0.28 0.21 0.00 5 1 0.07 -0.30 -0.22 0.00 -0.05 0.08 -0.01 -0.25 0.35 6 1 0.07 -0.30 0.22 0.00 -0.05 -0.08 -0.01 -0.25 -0.35 7 1 0.00 -0.30 0.26 0.00 0.40 0.56 0.00 0.00 0.00 8 1 0.00 -0.30 -0.26 0.00 0.40 -0.56 0.00 0.00 0.00 9 1 -0.07 -0.30 -0.22 0.00 -0.05 0.08 -0.01 0.25 -0.35 10 1 -0.07 -0.30 0.22 0.00 -0.05 -0.08 -0.01 0.25 0.35 11 1 -0.12 0.21 0.00 -0.03 -0.03 0.00 -0.29 -0.21 0.00 22 23 24 A A A Frequencies -- 3041.6436 3059.9530 3098.1389 Red. masses -- 1.0360 1.1024 1.1026 Frc consts -- 5.6472 6.0816 6.2354 IR Inten -- 26.0721 6.1974 0.0000 Raman Activ -- 170.6867 147.1883 7.8089 Depolar (P) -- 0.0011 0.7500 0.7500 Depolar (U) -- 0.0022 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.07 2 6 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 3 6 0.03 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.07 4 1 0.30 -0.22 0.00 0.00 0.00 0.01 0.00 0.00 0.02 5 1 0.01 0.24 -0.34 0.00 0.12 -0.16 0.01 0.30 -0.40 6 1 0.01 0.24 0.34 0.00 -0.12 -0.16 -0.01 -0.30 -0.40 7 1 0.00 0.05 0.07 0.00 0.39 0.51 0.00 0.00 0.00 8 1 0.00 0.05 -0.07 0.00 -0.39 0.51 0.00 0.00 0.00 9 1 -0.01 0.24 -0.34 0.00 0.12 -0.16 0.01 -0.30 0.40 10 1 -0.01 0.24 0.34 0.00 -0.12 -0.16 -0.01 0.30 0.40 11 1 -0.30 -0.22 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 25 26 27 A A A Frequencies -- 3108.4334 3109.3725 3110.8682 Red. masses -- 1.1024 1.1031 1.1011 Frc consts -- 6.2756 6.2836 6.2781 IR Inten -- 31.8357 107.6060 57.3838 Raman Activ -- 57.9060 35.5971 85.9302 Depolar (P) -- 0.7500 0.7500 0.5966 Depolar (U) -- 0.8571 0.8571 0.7473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.00 0.00 0.00 0.06 -0.04 0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 0.00 3 6 -0.04 -0.05 0.00 0.00 0.00 0.06 0.04 0.05 0.00 4 1 0.50 -0.35 0.00 0.00 0.00 0.01 0.49 -0.34 0.00 5 1 -0.01 -0.14 0.21 0.02 0.27 -0.37 -0.02 -0.14 0.21 6 1 -0.01 -0.14 -0.21 -0.02 -0.27 -0.37 -0.02 -0.14 -0.21 7 1 0.00 0.00 0.00 0.00 -0.17 -0.22 0.00 -0.06 -0.08 8 1 0.00 0.00 0.00 0.00 0.17 -0.22 0.00 -0.06 0.09 9 1 -0.01 0.14 -0.21 -0.02 0.27 -0.36 0.02 -0.14 0.21 10 1 -0.01 0.14 0.21 0.02 -0.27 -0.37 0.02 -0.14 -0.21 11 1 0.50 0.35 0.00 0.00 0.00 0.01 -0.49 -0.34 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 44.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 61.33502 215.79680 243.52088 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) 1.41214 0.40137 0.35567 Rotational constants (GHZ): 29.42432 8.36315 7.41103 Zero-point vibrational energy 273394.2 (Joules/Mol) 65.34277 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 319.42 392.41 526.75 1091.60 1267.29 (Kelvin) 1325.56 1353.80 1536.65 1712.25 1769.00 1916.79 1996.68 2063.39 2086.38 2187.20 2188.07 2199.32 2212.44 2222.64 4367.40 4370.21 4376.24 4402.58 4457.53 4472.34 4473.69 4475.84 Zero-point correction= 0.104130 (Hartree/Particle) Thermal correction to Energy= 0.108647 Thermal correction to Enthalpy= 0.109591 Thermal correction to Gibbs Free Energy= 0.078469 Sum of electronic and zero-point Energies= -119.040118 Sum of electronic and thermal Energies= -119.035601 Sum of electronic and thermal Enthalpies= -119.034657 Sum of electronic and thermal Free Energies= -119.065779 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 68.177 14.672 65.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.275 Rotational 0.889 2.981 22.693 Vibrational 66.399 8.710 5.534 Vibration 1 0.648 1.808 1.943 Vibration 2 0.676 1.724 1.579 Vibration 3 0.739 1.542 1.096 Q Log10(Q) Ln(Q) Total Bot 0.807108D-36 -36.093068 -83.107361 Total V=0 0.636008D+12 11.803463 27.178478 Vib (Bot) 0.345446D-47 -47.461620 -109.284418 Vib (Bot) 1 0.890213D+00 -0.050506 -0.116295 Vib (Bot) 2 0.707608D+00 -0.150207 -0.345865 Vib (Bot) 3 0.498590D+00 -0.302256 -0.695970 Vib (V=0) 0.272214D+01 0.434911 1.001420 Vib (V=0) 1 0.152102D+01 0.182134 0.419380 Vib (V=0) 2 0.136643D+01 0.135589 0.312205 Vib (V=0) 3 0.120611D+01 0.081387 0.187401 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114964D+08 7.060560 16.257541 Rotational 0.203232D+05 4.307991 9.919516 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178700 -0.000177527 -0.000000116 2 6 0.000002228 0.000167294 0.000000774 3 6 0.000176397 -0.000176224 0.000000096 4 1 0.000013503 0.000019892 -0.000000059 5 1 0.000019035 0.000040454 -0.000051119 6 1 0.000018625 0.000040949 0.000051259 7 1 -0.000000370 -0.000007926 0.000112555 8 1 -0.000000423 -0.000007740 -0.000113425 9 1 -0.000018677 0.000040605 -0.000051286 10 1 -0.000018476 0.000040863 0.000051349 11 1 -0.000013142 0.000019360 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178700 RMS 0.000077642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000148423 RMS 0.000043768 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 --- 0.00230 0.00274 0.03564 0.04075 0.04675 Eigenvalues --- 0.04730 0.04771 0.04825 0.07293 0.10468 Eigenvalues --- 0.12421 0.12827 0.13066 0.14599 0.15428 Eigenvalues --- 0.16798 0.21774 0.29162 0.30215 0.32673 Eigenvalues --- 0.33341 0.33483 0.33500 0.33708 0.33780 Eigenvalues --- 0.34470 0.346401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 45.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022787 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89473 0.00015 0.00000 0.00063 0.00063 2.89536 R2 2.07145 0.00000 0.00000 -0.00001 -0.00001 2.07144 R3 2.07360 -0.00007 0.00000 -0.00022 -0.00022 2.07338 R4 2.07360 -0.00007 0.00000 -0.00022 -0.00022 2.07338 R5 2.89474 0.00015 0.00000 0.00062 0.00062 2.89536 R6 2.07570 0.00009 0.00000 0.00020 0.00020 2.07590 R7 2.07570 0.00009 0.00000 0.00020 0.00020 2.07590 R8 2.07360 -0.00007 0.00000 -0.00022 -0.00022 2.07338 R9 2.07360 -0.00007 0.00000 -0.00022 -0.00022 2.07338 R10 2.07145 0.00000 0.00000 -0.00001 -0.00001 2.07144 A1 1.94715 -0.00003 0.00000 -0.00030 -0.00030 1.94685 A2 1.93942 -0.00001 0.00000 -0.00015 -0.00015 1.93926 A3 1.93941 -0.00001 0.00000 -0.00015 -0.00015 1.93926 A4 1.87966 0.00002 0.00000 0.00023 0.00023 1.87989 A5 1.87966 0.00002 0.00000 0.00023 0.00023 1.87989 A6 1.87542 0.00001 0.00000 0.00018 0.00018 1.87560 A7 1.97120 0.00004 0.00000 -0.00006 -0.00006 1.97115 A8 1.90967 -0.00002 0.00000 -0.00021 -0.00021 1.90947 A9 1.90968 -0.00002 0.00000 -0.00021 -0.00021 1.90947 A10 1.90967 -0.00002 0.00000 -0.00020 -0.00020 1.90947 A11 1.90967 -0.00002 0.00000 -0.00020 -0.00020 1.90947 A12 1.85002 0.00005 0.00000 0.00094 0.00094 1.85096 A13 1.93941 -0.00001 0.00000 -0.00015 -0.00015 1.93926 A14 1.93941 -0.00001 0.00000 -0.00015 -0.00015 1.93926 A15 1.94714 -0.00003 0.00000 -0.00029 -0.00029 1.94685 A16 1.87542 0.00001 0.00000 0.00017 0.00017 1.87560 A17 1.87966 0.00002 0.00000 0.00023 0.00023 1.87989 A18 1.87967 0.00002 0.00000 0.00023 0.00023 1.87989 D1 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D2 1.00995 0.00002 0.00000 0.00041 0.00041 1.01036 D3 -1.00988 -0.00002 0.00000 -0.00048 -0.00048 -1.01036 D4 1.04371 0.00000 0.00000 -0.00002 -0.00002 1.04369 D5 -1.08796 0.00001 0.00000 0.00042 0.00042 -1.08754 D6 -3.10779 -0.00002 0.00000 -0.00047 -0.00047 -3.10826 D7 -1.04365 0.00000 0.00000 -0.00004 -0.00004 -1.04369 D8 3.10786 0.00002 0.00000 0.00040 0.00040 3.10826 D9 1.08803 -0.00001 0.00000 -0.00049 -0.00049 1.08754 D10 -1.04370 0.00000 0.00000 0.00001 0.00001 -1.04369 D11 1.04367 0.00000 0.00000 0.00002 0.00002 1.04369 D12 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D13 1.08799 -0.00001 0.00000 -0.00044 -0.00044 1.08754 D14 -3.10784 -0.00002 0.00000 -0.00043 -0.00043 -3.10826 D15 -1.00992 -0.00002 0.00000 -0.00044 -0.00044 -1.01036 D16 3.10781 0.00002 0.00000 0.00046 0.00046 3.10826 D17 -1.08802 0.00002 0.00000 0.00047 0.00047 -1.08754 D18 1.00990 0.00002 0.00000 0.00047 0.00047 1.01036 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000774 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-2.335909D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0973 -DE/DX = -0.0001 ! ! R4 R(1,6) 1.0973 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5318 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.0984 -DE/DX = 0.0001 ! ! R7 R(2,8) 1.0984 -DE/DX = 0.0001 ! ! R8 R(3,9) 1.0973 -DE/DX = -0.0001 ! ! R9 R(3,10) 1.0973 -DE/DX = -0.0001 ! ! R10 R(3,11) 1.0962 -DE/DX = 0.0 ! ! A1 A(2,1,4) 111.5634 -DE/DX = 0.0 ! ! A2 A(2,1,5) 111.1204 -DE/DX = 0.0 ! ! A3 A(2,1,6) 111.1202 -DE/DX = 0.0 ! ! A4 A(4,1,5) 107.6966 -DE/DX = 0.0 ! ! A5 A(4,1,6) 107.6967 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.4536 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9415 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.4162 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.4163 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.4158 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.4158 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.9986 -DE/DX = 0.0 ! ! A13 A(2,3,9) 111.1203 -DE/DX = 0.0 ! ! A14 A(2,3,10) 111.1202 -DE/DX = 0.0 ! ! A15 A(2,3,11) 111.563 -DE/DX = 0.0 ! ! A16 A(9,3,10) 107.4538 -DE/DX = 0.0 ! ! A17 A(9,3,11) 107.6969 -DE/DX = 0.0 ! ! A18 A(10,3,11) 107.697 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -179.9981 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) 57.8657 -DE/DX = 0.0 ! ! D3 D(4,1,2,8) -57.862 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) 59.8004 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) -62.3357 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) -178.0634 -DE/DX = 0.0 ! ! D7 D(6,1,2,3) -59.7965 -DE/DX = 0.0 ! ! D8 D(6,1,2,7) 178.0673 -DE/DX = 0.0 ! ! D9 D(6,1,2,8) 62.3396 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -59.7993 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) 59.7977 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) 179.9992 -DE/DX = 0.0 ! ! D13 D(7,2,3,9) 62.337 -DE/DX = 0.0 ! ! D14 D(7,2,3,10) -178.0659 -DE/DX = 0.0 ! ! D15 D(7,2,3,11) -57.8644 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) 178.0642 -DE/DX = 0.0 ! ! D17 D(8,2,3,10) -62.3388 -DE/DX = 0.0 ! ! D18 D(8,2,3,11) 57.8627 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H8|PCUSER|09-Dec-2010|0||#N GEOM=A LLCHECK GUESS=READ SCRF=CHECK GENCHK RB3LYP/6-31G(D) FREQ||Propane (CH 3CH2CH3)||0,1|C,-1.2769357982,-0.2598126433,0.0000670929|C,-0.00000182 81,0.5863100179,-0.0001247141|C,1.2769371034,-0.2598138465,0.000043241 8|H,-2.1758787421,0.3674685836,-0.0000910893|H,-1.3221247332,-0.907229 4617,0.8848727928|H,-1.3221059403,-0.9076546836,-0.8844290986|H,0.0000 10464,1.2475481178,0.876958786|H,-0.0000048767,1.2471755285,-0.8774872 436|H,1.3221324029,-0.9072438629,0.8848391757|H,1.3221001251,-0.907640 4981,-0.8844643845|H,2.1758744376,0.3674751083,-0.0001126624||Version= x86-Win32-G03RevB.04|State=1-A|HF=-119.1442482|RMSD=8.991e-009|RMSF=7. 764e-005|Dipole=-0.0000007,0.0219958,-0.0000037|DipoleDeriv=0.0307816, 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Job cpu time: 0 days 0 hours 15 minutes 4.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 10:22:43 2010.