Entering Gaussian System, Link 0=g03 Input=b0001.gjf Output=b0001.log Initial command: l1.exe .\gxx.inp b0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3856. 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 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------------- Bicyclo[1.1.0]butane -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.572 0.27392 -0.50522 C -0.56439 0.29429 0.99353 C 0.72684 0.274 0.23258 C 0.41129 -0.83605 -0.72396 H -0.9613 1.00075 -1.20472 H -0.87874 -0.59613 1.54702 H -0.83834 1.23237 1.47572 H 1.52696 1.00089 0.20871 H 0.94953 -0.83893 -1.67149 H 0.19143 -1.83595 -0.33682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571997 0.273924 -0.505220 2 6 0 -0.564386 0.294295 0.993533 3 6 0 0.726839 0.273997 0.232575 4 6 0 0.411286 -0.836049 -0.723958 5 1 0 -0.961296 1.000752 -1.204722 6 1 0 -0.878735 -0.596132 1.547017 7 1 0 -0.838340 1.232369 1.475718 8 1 0 1.526961 1.000888 0.208713 9 1 0 0.949527 -0.838926 -1.671494 10 1 0 0.191429 -1.835951 -0.336816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498911 0.000000 3 C 1.493760 1.498910 0.000000 4 C 1.498910 2.275827 1.498910 0.000000 5 H 1.081265 2.342850 2.333194 2.342851 0.000000 6 H 2.250058 1.094541 2.250055 2.622792 3.182596 7 H 2.216679 1.089741 2.216679 3.267796 2.693236 8 H 2.333196 2.342850 1.081265 2.342850 2.861681 9 H 2.216679 3.267796 2.216679 1.089741 2.693239 10 H 2.250056 2.622791 2.250056 1.094541 3.182596 6 7 8 9 10 6 H 0.000000 7 H 1.830337 0.000000 8 H 3.182594 2.693239 0.000000 9 H 3.709488 4.170332 2.693237 0.000000 10 H 2.496243 3.709487 3.182594 1.830337 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.746882 -0.315642 2 6 0 1.137913 -0.000001 0.312093 3 6 0 0.000000 -0.746878 -0.315649 4 6 0 -1.137914 -0.000001 0.312093 5 1 0 0.000001 1.430845 -1.153096 6 1 0 1.248122 -0.000009 1.401071 7 1 0 2.085166 0.000002 -0.226654 8 1 0 0.000000 -1.430836 -1.153107 9 1 0 -2.085166 0.000000 -0.226654 10 1 0 -1.248121 -0.000007 1.401071 --------------------------------------------------------------------- Rotational constants (GHZ): 17.4366559 9.2816343 8.3540957 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 1.411401755786 -0.596477677751 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.000000000000 1.411401755786 -0.596477677751 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.000000000000 1.411401755786 -0.596477677751 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 1.411401755786 -0.596477677751 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.150344491684 -0.000002801497 0.589770309197 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 2.150344491684 -0.000002801497 0.589770309197 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 2.150344491684 -0.000002801497 0.589770309197 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.150344491684 -0.000002801497 0.589770309197 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.000000000000 -1.411394813690 -0.596490110544 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 0.000000000000 -1.411394813690 -0.596490110544 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 0.000000000000 -1.411394813690 -0.596490110544 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.000000000000 -1.411394813690 -0.596490110544 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.150344919123 -0.000002687024 0.589770321087 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.150344919123 -0.000002687024 0.589770321087 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.150344919123 -0.000002687024 0.589770321087 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.150344919123 -0.000002687024 0.589770321087 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.000002740038 2.703905265922 -2.179035767750 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.000002740038 2.703905265922 -2.179035767750 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 2.358608627879 -0.000016590167 2.647640974406 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 2.358608627879 -0.000016590167 2.647640974406 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 3.940392731118 0.000003276632 -0.428313674152 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 3.940392731118 0.000003276632 -0.428313674152 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.000000000000 -2.703888960775 -2.179056097515 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.000000000000 -2.703888960775 -2.179056097515 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -3.940393113106 0.000000000000 -0.428313551814 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -3.940393113106 0.000000000000 -0.428313551814 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -2.358606956343 -0.000013052014 2.647641064881 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -2.358606956343 -0.000013052014 2.647641064881 0.1612777588D+00 0.1000000000D+01 There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.1827522409 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4191579. 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) = -155.948048466 A.U. after 12 cycles Convg = 0.3619D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3886112. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 14 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.06D-15 Conv= 1.00D-12. Inverted reduced A of dimension 167 with in-core refinement. Isotropic polarizability for W= 0.000000 37.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19539 -10.19499 -10.19491 -10.19480 -0.91418 Alpha occ. eigenvalues -- -0.68143 -0.57058 -0.56857 -0.51224 -0.42745 Alpha occ. eigenvalues -- -0.41858 -0.36406 -0.31898 -0.30611 -0.23817 Alpha virt. eigenvalues -- 0.09925 0.10540 0.13354 0.14978 0.15913 Alpha virt. eigenvalues -- 0.18962 0.19717 0.19752 0.25809 0.26565 Alpha virt. eigenvalues -- 0.27258 0.51061 0.53383 0.53418 0.56066 Alpha virt. eigenvalues -- 0.59056 0.60660 0.65032 0.67818 0.69807 Alpha virt. eigenvalues -- 0.70496 0.71023 0.83825 0.84554 0.87747 Alpha virt. eigenvalues -- 0.91411 0.92500 0.93077 0.94845 1.16412 Alpha virt. eigenvalues -- 1.20197 1.23503 1.48721 1.57141 1.61935 Alpha virt. eigenvalues -- 1.67910 1.72263 1.82271 1.83135 1.94475 Alpha virt. eigenvalues -- 1.97714 2.03119 2.16861 2.20591 2.35547 Alpha virt. eigenvalues -- 2.36642 2.41427 2.49293 2.57256 2.61767 Alpha virt. eigenvalues -- 2.66773 2.77814 2.77991 4.17733 4.29421 Alpha virt. eigenvalues -- 4.40590 4.45519 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19539 -10.19499 -10.19491 -10.19480 -0.91418 1 1 C 1S 0.58512 -0.00009 0.70222 -0.38803 -0.12203 2 2S 0.02985 0.00000 0.03500 -0.01952 0.24204 3 2PX 0.00000 0.00022 0.00000 0.00000 0.00000 4 2PY -0.00089 0.00000 -0.00111 0.00062 -0.13599 5 2PZ 0.00017 0.00000 -0.00002 -0.00020 0.03986 6 3S -0.00774 0.00000 -0.01407 0.00919 0.12475 7 3PX 0.00000 -0.00326 0.00000 0.00000 0.00000 8 3PY 0.00342 0.00000 0.00330 -0.00152 -0.00671 9 3PZ -0.00341 0.00000 0.00020 0.00196 -0.00852 10 4XX -0.00564 0.00000 -0.00635 0.00323 -0.00556 11 4YY -0.00559 0.00000 -0.00576 0.00336 0.00953 12 4ZZ -0.00521 0.00000 -0.00635 0.00332 -0.00865 13 4XY 0.00000 -0.00024 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00015 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00026 0.00022 -0.01041 16 2 C 1S 0.38806 -0.70210 -0.00028 0.58515 -0.09339 17 2S 0.01914 -0.03547 -0.00001 0.02903 0.17959 18 2PX -0.00025 0.00046 0.00000 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0.00001 0.00000 67 8 H 1S 0.00001 0.00001 0.00000 0.00000 0.00001 68 2S 0.00020 0.00014 -0.00010 -0.00001 0.00004 69 9 H 1S -0.00077 -0.00044 0.00000 0.00343 0.00000 70 2S -0.00080 -0.00177 0.00000 0.00076 0.00000 71 10 H 1S -0.00102 0.00716 0.00000 0.00017 0.00000 72 2S -0.00249 0.00689 0.00000 0.00008 0.00000 61 62 63 64 65 61 5 H 1S 0.21228 62 2S 0.10448 0.13234 63 6 H 1S 0.00000 0.00010 0.21604 64 2S 0.00011 0.00110 0.11269 0.16059 65 7 H 1S 0.00000 -0.00027 -0.00051 -0.00745 0.21462 66 2S -0.00025 -0.00116 -0.00830 -0.02579 0.10788 67 8 H 1S 0.00000 -0.00036 0.00000 0.00011 0.00000 68 2S -0.00036 -0.00288 0.00010 0.00110 -0.00027 69 9 H 1S 0.00000 -0.00027 0.00000 -0.00001 0.00000 70 2S -0.00025 -0.00116 0.00001 -0.00017 -0.00001 71 10 H 1S 0.00000 0.00010 0.00000 0.00121 0.00000 72 2S 0.00011 0.00110 0.00121 0.01100 -0.00001 66 67 68 69 70 66 2S 0.14111 67 8 H 1S -0.00025 0.21228 68 2S -0.00116 0.10448 0.13234 69 9 H 1S -0.00001 0.00000 -0.00027 0.21462 70 2S -0.00032 -0.00025 -0.00116 0.10788 0.14111 71 10 H 1S 0.00001 0.00000 0.00010 -0.00051 -0.00830 72 2S -0.00017 0.00011 0.00110 -0.00745 -0.02579 71 72 71 10 H 1S 0.21604 72 2S 0.11269 0.16059 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.69062 3 2PX 0.67428 4 2PY 0.68257 5 2PZ 0.74663 6 3S 0.55665 7 3PX 0.21385 8 3PY 0.21293 9 3PZ 0.30228 10 4XX -0.00485 11 4YY 0.00416 12 4ZZ -0.00139 13 4XY 0.01403 14 4XZ 0.00607 15 4YZ 0.01245 16 2 C 1S 1.99184 17 2S 0.68698 18 2PX 0.70454 19 2PY 0.67759 20 2PZ 0.72218 21 3S 0.61071 22 3PX 0.25093 23 3PY 0.35101 24 3PZ 0.29765 25 4XX 0.01008 26 4YY -0.01863 27 4ZZ 0.01475 28 4XY 0.00859 29 4XZ 0.01344 30 4YZ 0.00324 31 3 C 1S 1.99192 32 2S 0.69062 33 2PX 0.67428 34 2PY 0.68257 35 2PZ 0.74663 36 3S 0.55665 37 3PX 0.21385 38 3PY 0.21293 39 3PZ 0.30228 40 4XX -0.00485 41 4YY 0.00416 42 4ZZ -0.00139 43 4XY 0.01403 44 4XZ 0.00607 45 4YZ 0.01245 46 4 C 1S 1.99184 47 2S 0.68698 48 2PX 0.70454 49 2PY 0.67759 50 2PZ 0.72218 51 3S 0.61071 52 3PX 0.25093 53 3PY 0.35101 54 3PZ 0.29765 55 4XX 0.01008 56 4YY -0.01863 57 4ZZ 0.01475 58 4XY 0.00859 59 4XZ 0.01344 60 4YZ 0.00324 61 5 H 1S 0.52535 62 2S 0.32748 63 6 H 1S 0.53146 64 2S 0.33133 65 7 H 1S 0.53043 66 2S 0.32687 67 8 H 1S 0.52535 68 2S 0.32748 69 9 H 1S 0.53043 70 2S 0.32687 71 10 H 1S 0.53146 72 2S 0.33133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051164 0.308807 0.165020 0.308807 0.376896 -0.020921 2 C 0.308807 5.096189 0.308807 -0.042805 -0.029095 0.349430 3 C 0.165020 0.308807 5.051163 0.308807 -0.015108 -0.020922 4 C 0.308807 -0.042805 0.308807 5.096189 -0.029095 -0.020646 5 H 0.376896 -0.029095 -0.015108 -0.029095 0.553581 0.001314 6 H -0.020921 0.349430 -0.020922 -0.020646 0.001314 0.602010 7 H -0.025781 0.373828 -0.025781 0.009484 -0.001686 -0.042054 8 H -0.015108 -0.029095 0.376896 -0.029095 -0.003611 0.001314 9 H -0.025781 0.009484 -0.025781 0.373828 -0.001686 -0.000168 10 H -0.020921 -0.020646 -0.020922 0.349430 0.001314 0.013435 7 8 9 10 1 C -0.025781 -0.015108 -0.025781 -0.020921 2 C 0.373828 -0.029095 0.009484 -0.020646 3 C -0.025781 0.376896 -0.025781 -0.020922 4 C 0.009484 -0.029095 0.373828 0.349430 5 H -0.001686 -0.003611 -0.001686 0.001314 6 H -0.042054 0.001314 -0.000168 0.013435 7 H 0.571479 -0.001686 -0.000332 -0.000168 8 H -0.001686 0.553581 -0.001686 0.001314 9 H -0.000332 -0.001686 0.571479 -0.042054 10 H -0.000168 0.001314 -0.042054 0.602010 Mulliken atomic charges: 1 1 C -0.102180 2 C -0.324904 3 C -0.102180 4 C -0.324904 5 H 0.147178 6 H 0.137209 7 H 0.142697 8 H 0.147178 9 H 0.142697 10 H 0.137209 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044998 2 C -0.044998 3 C 0.044998 4 C -0.044998 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.119966 2 C 0.168188 3 C -0.119966 4 C 0.168188 5 H 0.013569 6 H -0.062202 7 H 0.000411 8 H 0.013568 9 H 0.000411 10 H -0.062202 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.106397 2 C 0.106397 3 C -0.106397 4 C 0.106397 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 223.4945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7692 Tot= 0.7692 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9053 YY= -26.3026 ZZ= -23.7337 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7419 YY= -1.6554 ZZ= 0.9135 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0681 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1060 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.5131 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.2940 YYYY= -78.9768 ZZZZ= -63.8178 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.3405 XXZZ= -36.6857 YYZZ= -21.5284 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.161827522409D+02 E-N=-5.925237980392D+02 KE= 1.543860187489D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.19539 15.87867 2 (A)--O -10.19499 15.88441 3 (A)--O -10.19491 15.88540 4 (A)--O -10.19480 15.88664 5 (A)--O -0.91418 1.48462 6 (A)--O -0.68143 1.43338 7 (A)--O -0.57058 1.23479 8 (A)--O -0.56857 1.34982 9 (A)--O -0.51224 1.00485 10 (A)--O -0.42745 1.14411 11 (A)--O -0.41858 1.04546 12 (A)--O -0.36406 1.20476 13 (A)--O -0.31898 1.23466 14 (A)--O -0.30611 1.27629 15 (A)--O -0.23817 1.24515 16 (A)--V 0.09925 1.47582 17 (A)--V 0.10540 0.89618 18 (A)--V 0.13354 1.04782 19 (A)--V 0.14978 1.13607 20 (A)--V 0.15913 1.23587 21 (A)--V 0.18962 1.14084 22 (A)--V 0.19717 1.03628 23 (A)--V 0.19752 1.46190 24 (A)--V 0.25809 1.24566 25 (A)--V 0.26565 1.23107 26 (A)--V 0.27258 1.22510 27 (A)--V 0.51061 1.45530 28 (A)--V 0.53383 1.74621 29 (A)--V 0.53418 1.53779 30 (A)--V 0.56066 1.96200 31 (A)--V 0.59056 2.55461 32 (A)--V 0.60660 2.87443 33 (A)--V 0.65032 2.83306 34 (A)--V 0.67818 2.14686 35 (A)--V 0.69807 1.78470 36 (A)--V 0.70496 2.44333 37 (A)--V 0.71023 1.94596 38 (A)--V 0.83825 2.80189 39 (A)--V 0.84554 2.69674 40 (A)--V 0.87747 2.49968 41 (A)--V 0.91411 2.69413 42 (A)--V 0.92500 1.94121 43 (A)--V 0.93077 2.61185 44 (A)--V 0.94845 2.66556 45 (A)--V 1.16412 2.18440 46 (A)--V 1.20197 2.14079 47 (A)--V 1.23503 2.08625 48 (A)--V 1.48721 2.59390 49 (A)--V 1.57141 2.75318 50 (A)--V 1.61935 2.79391 51 (A)--V 1.67910 3.07182 52 (A)--V 1.72263 2.94095 53 (A)--V 1.82271 3.21698 54 (A)--V 1.83135 3.12551 55 (A)--V 1.94475 3.41247 56 (A)--V 1.97714 3.33190 57 (A)--V 2.03119 3.38789 58 (A)--V 2.16861 3.38048 59 (A)--V 2.20591 3.56383 60 (A)--V 2.35547 3.99406 61 (A)--V 2.36642 4.06574 62 (A)--V 2.41427 3.76026 63 (A)--V 2.49293 4.05948 64 (A)--V 2.57256 4.01319 65 (A)--V 2.61767 4.38019 66 (A)--V 2.66773 4.11595 67 (A)--V 2.77814 4.18628 68 (A)--V 2.77991 4.34346 69 (A)--V 4.17733 10.39687 70 (A)--V 4.29421 10.30003 71 (A)--V 4.40590 10.22063 72 (A)--V 4.45519 10.27405 Total kinetic energy from orbitals= 1.543860187489D+02 Exact polarizability: 42.748 0.000 33.212 0.000 0.000 35.498 Approx polarizability: 56.483 0.000 52.635 0.000 0.000 48.661 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061021 -0.000021659 0.000048920 2 6 0.000059364 0.000008427 -0.000104422 3 6 -0.000072828 -0.000021439 -0.000027232 4 6 -0.000026557 0.000108047 0.000046708 5 1 -0.000005900 0.000009585 -0.000009788 6 1 -0.000015700 -0.000012560 0.000027222 7 1 -0.000018197 -0.000009742 0.000032160 8 1 0.000011242 0.000009699 -0.000000021 9 1 0.000005069 -0.000036834 -0.000009006 10 1 0.000002486 -0.000033524 -0.000004542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108047 RMS 0.000039922 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000061( 1) -0.000022( 11) 0.000049( 21) 2 C 0.000059( 2) 0.000008( 12) -0.000104( 22) 3 C -0.000073( 3) -0.000021( 13) -0.000027( 23) 4 C -0.000027( 4) 0.000108( 14) 0.000047( 24) 5 H -0.000006( 5) 0.000010( 15) -0.000010( 25) 6 H -0.000016( 6) -0.000013( 16) 0.000027( 26) 7 H -0.000018( 7) -0.000010( 17) 0.000032( 27) 8 H 0.000011( 8) 0.000010( 18) 0.000000( 28) 9 H 0.000005( 9) -0.000037( 19) -0.000009( 29) 10 H 0.000002( 10) -0.000034( 20) -0.000005( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000108047 RMS 0.000039922 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.1827522409 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 116.1827522437 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= 4191529. SCF Done: E(RB+HF-LYP) = -155.948124790 A.U. after 8 cycles Convg = 0.3892D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 37.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19707 -10.19521 -10.19492 -10.19293 -0.91420 Alpha occ. eigenvalues -- -0.68147 -0.57058 -0.56859 -0.51226 -0.42756 Alpha occ. eigenvalues -- -0.41856 -0.36397 -0.31908 -0.30604 -0.23817 Alpha virt. eigenvalues -- 0.09923 0.10521 0.13279 0.15056 0.15911 Alpha virt. eigenvalues -- 0.18816 0.19752 0.19873 0.25801 0.26566 Alpha virt. eigenvalues -- 0.27265 0.51050 0.53379 0.53421 0.56071 Alpha virt. eigenvalues -- 0.59057 0.60661 0.65031 0.67810 0.69809 Alpha virt. eigenvalues -- 0.70502 0.71025 0.83764 0.84595 0.87757 Alpha virt. eigenvalues -- 0.91410 0.92485 0.93036 0.94908 1.16405 Alpha virt. eigenvalues -- 1.20197 1.23509 1.48721 1.57139 1.61934 Alpha virt. eigenvalues -- 1.67909 1.72261 1.82270 1.83135 1.94474 Alpha virt. eigenvalues -- 1.97714 2.03118 2.16861 2.20590 2.35546 Alpha virt. eigenvalues -- 2.36641 2.41426 2.49293 2.57255 2.61767 Alpha virt. eigenvalues -- 2.66773 2.77784 2.78019 4.17730 4.29422 Alpha virt. eigenvalues -- 4.40589 4.45520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051331 0.308891 0.165000 0.308540 0.376903 -0.020454 2 C 0.308891 5.103285 0.308891 -0.042786 -0.029963 0.346993 3 C 0.165000 0.308891 5.051331 0.308540 -0.015107 -0.020455 4 C 0.308540 -0.042786 0.308540 5.089711 -0.028241 -0.020624 5 H 0.376903 -0.029963 -0.015107 -0.028241 0.553573 0.001324 6 H -0.020454 0.346993 -0.020455 -0.020624 0.001324 0.608242 7 H -0.025931 0.371515 -0.025931 0.009587 -0.001666 -0.043782 8 H -0.015107 -0.029963 0.376903 -0.028241 -0.003610 0.001324 9 H -0.025625 0.009382 -0.025625 0.375902 -0.001705 -0.000167 10 H -0.021385 -0.020660 -0.021386 0.351799 0.001303 0.013435 7 8 9 10 1 C -0.025931 -0.015107 -0.025625 -0.021385 2 C 0.371515 -0.029963 0.009382 -0.020660 3 C -0.025931 0.376903 -0.025625 -0.021386 4 C 0.009587 -0.028241 0.375902 0.351799 5 H -0.001666 -0.003610 -0.001705 0.001303 6 H -0.043782 0.001324 -0.000167 0.013435 7 H 0.584900 -0.001666 -0.000332 -0.000168 8 H -0.001666 0.553574 -0.001705 0.001303 9 H -0.000332 -0.001705 0.558414 -0.040370 10 H -0.000168 0.001303 -0.040370 0.595870 Mulliken atomic charges: 1 1 C -0.102162 2 C -0.325586 3 C -0.102162 4 C -0.324188 5 H 0.147188 6 H 0.134162 7 H 0.133473 8 H 0.147188 9 H 0.151831 10 H 0.140257 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.045025 2 C -0.057951 3 C 0.045025 4 C -0.032100 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.119954 2 C 0.168098 3 C -0.119954 4 C 0.168242 5 H 0.013595 6 H -0.065910 7 H -0.007956 8 H 0.013595 9 H 0.008726 10 H -0.058483 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.106359 2 C 0.094233 3 C -0.106359 4 C 0.118485 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 223.4959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2053 Y= 0.0000 Z= -0.7692 Tot= 0.7962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9070 YY= -26.3026 ZZ= -23.7338 XY= 0.0000 XZ= -0.0201 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7408 YY= -1.6548 ZZ= 0.9139 XY= 0.0000 XZ= -0.0201 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0437 YYY= 0.0000 ZZZ= -0.0686 XYY= -0.1323 XXY= 0.0000 XXZ= -1.1056 XZZ= -0.1970 YZZ= 0.0000 YYZ= -3.5133 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.3106 YYYY= -78.9765 ZZZZ= -63.8190 XXXY= 0.0000 XXXZ= -0.0233 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.1433 ZZZY= 0.0000 XXYY= -42.3416 XXZZ= -36.6875 YYZZ= -21.5284 XXYZ= 0.0000 YYXZ= 0.0033 ZZXY= 0.0000 N-N= 1.161827522437D+02 E-N=-5.925236502960D+02 KE= 1.543860200522D+02 Exact polarizability: 42.749 0.000 33.209 0.017 0.000 35.497 Approx polarizability: 56.489 0.000 52.635 0.042 0.000 48.662 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060499 -0.000076110 0.000021338 2 6 -0.000341565 -0.000000042 -0.000155852 3 6 -0.000060475 0.000075667 0.000021089 4 6 -0.000136367 0.000000015 0.000033117 5 1 -0.000002158 0.000011491 -0.000011674 6 1 0.000094005 0.000000205 0.000222407 7 1 0.000275957 -0.000000061 -0.000118946 8 1 -0.000002080 -0.000011291 -0.000011759 9 1 0.000189834 0.000000043 0.000162892 10 1 0.000043350 0.000000085 -0.000162612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341565 RMS 0.000118381 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.1827522409 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 116.1827522381 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= 4191529. SCF Done: E(RB+HF-LYP) = -155.948124790 A.U. after 8 cycles Convg = 0.3892D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 37.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19707 -10.19521 -10.19492 -10.19293 -0.91420 Alpha occ. eigenvalues -- -0.68147 -0.57058 -0.56859 -0.51226 -0.42756 Alpha occ. eigenvalues -- -0.41856 -0.36397 -0.31908 -0.30604 -0.23817 Alpha virt. eigenvalues -- 0.09923 0.10521 0.13279 0.15056 0.15911 Alpha virt. eigenvalues -- 0.18816 0.19752 0.19873 0.25801 0.26566 Alpha virt. eigenvalues -- 0.27265 0.51050 0.53379 0.53421 0.56071 Alpha virt. eigenvalues -- 0.59057 0.60661 0.65031 0.67810 0.69809 Alpha virt. eigenvalues -- 0.70502 0.71025 0.83764 0.84595 0.87757 Alpha virt. eigenvalues -- 0.91410 0.92485 0.93036 0.94908 1.16405 Alpha virt. eigenvalues -- 1.20197 1.23509 1.48721 1.57139 1.61934 Alpha virt. eigenvalues -- 1.67909 1.72261 1.82270 1.83135 1.94474 Alpha virt. eigenvalues -- 1.97714 2.03118 2.16861 2.20590 2.35546 Alpha virt. eigenvalues -- 2.36641 2.41426 2.49293 2.57255 2.61767 Alpha virt. eigenvalues -- 2.66773 2.77784 2.78019 4.17730 4.29422 Alpha virt. eigenvalues -- 4.40589 4.45520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051331 0.308540 0.165000 0.308891 0.376903 -0.021385 2 C 0.308540 5.089711 0.308541 -0.042786 -0.028241 0.351799 3 C 0.165000 0.308541 5.051331 0.308891 -0.015107 -0.021386 4 C 0.308891 -0.042786 0.308891 5.103285 -0.029962 -0.020660 5 H 0.376903 -0.028241 -0.015107 -0.029962 0.553573 0.001303 6 H -0.021385 0.351799 -0.021386 -0.020660 0.001303 0.595870 7 H -0.025625 0.375902 -0.025625 0.009382 -0.001705 -0.040370 8 H -0.015107 -0.028241 0.376903 -0.029963 -0.003610 0.001303 9 H -0.025931 0.009587 -0.025931 0.371515 -0.001666 -0.000168 10 H -0.020454 -0.020624 -0.020455 0.346993 0.001324 0.013435 7 8 9 10 1 C -0.025625 -0.015107 -0.025931 -0.020454 2 C 0.375902 -0.028241 0.009587 -0.020624 3 C -0.025625 0.376903 -0.025931 -0.020455 4 C 0.009382 -0.029963 0.371515 0.346993 5 H -0.001705 -0.003610 -0.001666 0.001324 6 H -0.040370 0.001303 -0.000168 0.013435 7 H 0.558415 -0.001705 -0.000332 -0.000167 8 H -0.001705 0.553574 -0.001666 0.001324 9 H -0.000332 -0.001666 0.584899 -0.043782 10 H -0.000167 0.001324 -0.043782 0.608242 Mulliken atomic charges: 1 1 C -0.102162 2 C -0.324188 3 C -0.102162 4 C -0.325586 5 H 0.147188 6 H 0.140257 7 H 0.151831 8 H 0.147188 9 H 0.133473 10 H 0.134163 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.045025 2 C -0.032100 3 C 0.045025 4 C -0.057951 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.119954 2 C 0.168241 3 C -0.119954 4 C 0.168098 5 H 0.013595 6 H -0.058483 7 H 0.008726 8 H 0.013595 9 H -0.007956 10 H -0.065910 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.106359 2 C 0.118484 3 C -0.106359 4 C 0.094233 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 223.4959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2053 Y= 0.0000 Z= -0.7692 Tot= 0.7962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9070 YY= -26.3026 ZZ= -23.7338 XY= 0.0000 XZ= 0.0201 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7408 YY= -1.6548 ZZ= 0.9139 XY= 0.0000 XZ= 0.0201 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0437 YYY= 0.0000 ZZZ= -0.0686 XYY= 0.1323 XXY= 0.0000 XXZ= -1.1056 XZZ= 0.1971 YZZ= 0.0000 YYZ= -3.5133 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.3106 YYYY= -78.9765 ZZZZ= -63.8190 XXXY= 0.0000 XXXZ= 0.0233 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1433 ZZZY= 0.0000 XXYY= -42.3416 XXZZ= -36.6875 YYZZ= -21.5284 XXYZ= 0.0000 YYXZ= -0.0033 ZZXY= 0.0000 N-N= 1.161827522381D+02 E-N=-5.925236503138D+02 KE= 1.543860200475D+02 Exact polarizability: 42.749 0.000 33.209 -0.017 0.000 35.497 Approx polarizability: 56.489 0.000 52.635 -0.042 0.000 48.662 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060500 -0.000076110 0.000021337 2 6 0.000136597 -0.000000042 0.000033236 3 6 0.000060522 0.000075666 0.000021089 4 6 0.000341795 0.000000018 -0.000155971 5 1 0.000001964 0.000011491 -0.000011673 6 1 -0.000043458 0.000000208 -0.000162629 7 1 -0.000189865 -0.000000062 0.000162863 8 1 0.000002043 -0.000011291 -0.000011759 9 1 -0.000275987 0.000000042 -0.000118916 10 1 -0.000094112 0.000000082 0.000222423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341795 RMS 0.000118427 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.1827522409 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 116.1827522384 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= 4191529. SCF Done: E(RB+HF-LYP) = -155.948107763 A.U. after 8 cycles Convg = 0.2811D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 37.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19563 -10.19500 -10.19497 -10.19452 -0.91419 Alpha occ. eigenvalues -- -0.68143 -0.57072 -0.56847 -0.51223 -0.42746 Alpha occ. eigenvalues -- -0.41859 -0.36406 -0.31899 -0.30612 -0.23817 Alpha virt. eigenvalues -- 0.09917 0.10535 0.13352 0.14978 0.15910 Alpha virt. eigenvalues -- 0.18971 0.19715 0.19753 0.25811 0.26567 Alpha virt. eigenvalues -- 0.27258 0.51060 0.53382 0.53415 0.56064 Alpha virt. eigenvalues -- 0.59054 0.60665 0.65032 0.67818 0.69803 Alpha virt. eigenvalues -- 0.70497 0.71026 0.83822 0.84553 0.87740 Alpha virt. eigenvalues -- 0.91420 0.92499 0.93077 0.94845 1.16411 Alpha virt. eigenvalues -- 1.20198 1.23503 1.48721 1.57140 1.61935 Alpha virt. eigenvalues -- 1.67909 1.72263 1.82270 1.83134 1.94475 Alpha virt. eigenvalues -- 1.97714 2.03119 2.16860 2.20591 2.35547 Alpha virt. eigenvalues -- 2.36641 2.41427 2.49292 2.57255 2.61766 Alpha virt. eigenvalues -- 2.66773 2.77813 2.77990 4.17733 4.29421 Alpha virt. eigenvalues -- 4.40589 4.45520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066273 0.306191 0.164855 0.306191 0.374469 -0.020694 2 C 0.306191 5.096226 0.311397 -0.042828 -0.029577 0.349438 3 C 0.164855 0.311397 5.036584 0.311397 -0.014531 -0.021154 4 C 0.306191 -0.042828 0.311397 5.096225 -0.029577 -0.020645 5 H 0.374469 -0.029577 -0.014531 -0.029577 0.563314 0.001346 6 H -0.020694 0.349438 -0.021154 -0.020645 0.001346 0.602000 7 H -0.026242 0.373827 -0.025319 0.009484 -0.001730 -0.042054 8 H -0.015685 -0.028616 0.379169 -0.028616 -0.003610 0.001281 9 H -0.026242 0.009484 -0.025319 0.373827 -0.001730 -0.000168 10 H -0.020694 -0.020645 -0.021154 0.349438 0.001346 0.013433 7 8 9 10 1 C -0.026242 -0.015685 -0.026242 -0.020694 2 C 0.373827 -0.028616 0.009484 -0.020645 3 C -0.025319 0.379169 -0.025319 -0.021154 4 C 0.009484 -0.028616 0.373827 0.349438 5 H -0.001730 -0.003610 -0.001730 0.001346 6 H -0.042054 0.001281 -0.000168 0.013433 7 H 0.571471 -0.001641 -0.000332 -0.000168 8 H -0.001641 0.544061 -0.001641 0.001281 9 H -0.000332 -0.001641 0.571471 -0.042054 10 H -0.000168 0.001281 -0.042054 0.602000 Mulliken atomic charges: 1 1 C -0.108423 2 C -0.324896 3 C -0.095925 4 C -0.324896 5 H 0.140281 6 H 0.137216 7 H 0.142704 8 H 0.154019 9 H 0.142704 10 H 0.137216 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031858 2 C -0.044976 3 C 0.058093 4 C -0.044976 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.128027 2 C 0.168132 3 C -0.111863 4 C 0.168132 5 H 0.007263 6 H -0.062177 7 H 0.000432 8 H 0.019855 9 H 0.000432 10 H -0.062177 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.120765 2 C 0.106386 3 C -0.092009 4 C 0.106387 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 223.4952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1595 Z= -0.7689 Tot= 0.7853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9051 YY= -26.3034 ZZ= -23.7339 XY= 0.0000 XZ= 0.0000 YZ= 0.0663 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7423 YY= -1.6559 ZZ= 0.9136 XY= 0.0000 XZ= 0.0000 YZ= 0.0663 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4781 ZZZ= -0.0670 XYY= 0.0000 XXY= -0.1267 XXZ= -1.1058 XZZ= 0.0000 YZZ= -0.1765 YYZ= -3.5122 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.2926 YYYY= -78.9820 ZZZZ= -63.8192 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.2849 ZZZX= 0.0000 ZZZY= 0.2072 XXYY= -42.3409 XXZZ= -36.6855 YYZZ= -21.5301 XXYZ= -0.0029 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.161827522384D+02 E-N=-5.925236869334D+02 KE= 1.543860058603D+02 Exact polarizability: 42.746 0.000 33.210 0.000 -0.112 35.496 Approx polarizability: 56.483 0.000 52.637 0.000 -0.162 48.662 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000001 0.000495676 0.000071615 2 6 -0.000096495 -0.000142703 -0.000068573 3 6 0.000000023 0.000620635 -0.000005108 4 6 0.000096724 -0.000142645 -0.000068693 5 1 -0.000000097 -0.000054029 -0.000276559 6 1 0.000020272 -0.000080345 0.000026632 7 1 0.000027197 -0.000262870 0.000026300 8 1 -0.000000018 -0.000090484 0.000241406 9 1 -0.000027228 -0.000262766 0.000026330 10 1 -0.000020379 -0.000080468 0.000026649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620635 RMS 0.000183202 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.1827522409 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 116.1827522434 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= 4191529. SCF Done: E(RB+HF-LYP) = -155.948107762 A.U. after 8 cycles Convg = 0.2810D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 37.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19563 -10.19500 -10.19497 -10.19453 -0.91419 Alpha occ. eigenvalues -- -0.68143 -0.57072 -0.56847 -0.51223 -0.42746 Alpha occ. eigenvalues -- -0.41859 -0.36406 -0.31899 -0.30612 -0.23817 Alpha virt. eigenvalues -- 0.09917 0.10535 0.13352 0.14978 0.15910 Alpha virt. eigenvalues -- 0.18971 0.19715 0.19753 0.25811 0.26567 Alpha virt. eigenvalues -- 0.27258 0.51060 0.53382 0.53415 0.56064 Alpha virt. eigenvalues -- 0.59054 0.60665 0.65032 0.67818 0.69803 Alpha virt. eigenvalues -- 0.70497 0.71026 0.83822 0.84553 0.87740 Alpha virt. eigenvalues -- 0.91420 0.92499 0.93077 0.94845 1.16411 Alpha virt. eigenvalues -- 1.20198 1.23503 1.48721 1.57140 1.61935 Alpha virt. eigenvalues -- 1.67909 1.72263 1.82270 1.83134 1.94475 Alpha virt. eigenvalues -- 1.97714 2.03119 2.16860 2.20591 2.35547 Alpha virt. eigenvalues -- 2.36641 2.41427 2.49292 2.57255 2.61766 Alpha virt. eigenvalues -- 2.66773 2.77813 2.77990 4.17733 4.29421 Alpha virt. eigenvalues -- 4.40589 4.45520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.036584 0.311397 0.164855 0.311397 0.379169 -0.021154 2 C 0.311397 5.096226 0.306191 -0.042828 -0.028616 0.349438 3 C 0.164855 0.306191 5.066273 0.306191 -0.015685 -0.020694 4 C 0.311397 -0.042828 0.306191 5.096225 -0.028616 -0.020645 5 H 0.379169 -0.028616 -0.015685 -0.028616 0.544061 0.001281 6 H -0.021154 0.349438 -0.020694 -0.020645 0.001281 0.602000 7 H -0.025319 0.373827 -0.026242 0.009484 -0.001641 -0.042054 8 H -0.014531 -0.029577 0.374469 -0.029577 -0.003610 0.001346 9 H -0.025319 0.009484 -0.026242 0.373827 -0.001641 -0.000168 10 H -0.021154 -0.020645 -0.020694 0.349438 0.001281 0.013433 7 8 9 10 1 C -0.025319 -0.014531 -0.025319 -0.021154 2 C 0.373827 -0.029577 0.009484 -0.020645 3 C -0.026242 0.374469 -0.026242 -0.020694 4 C 0.009484 -0.029577 0.373827 0.349438 5 H -0.001641 -0.003610 -0.001641 0.001281 6 H -0.042054 0.001346 -0.000168 0.013433 7 H 0.571471 -0.001730 -0.000332 -0.000168 8 H -0.001730 0.563315 -0.001730 0.001346 9 H -0.000332 -0.001730 0.571471 -0.042054 10 H -0.000168 0.001346 -0.042054 0.602000 Mulliken atomic charges: 1 1 C -0.095926 2 C -0.324896 3 C -0.108423 4 C -0.324896 5 H 0.154019 6 H 0.137216 7 H 0.142704 8 H 0.140281 9 H 0.142704 10 H 0.137216 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058093 2 C -0.044976 3 C 0.031858 4 C -0.044976 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.111863 2 C 0.168132 3 C -0.128027 4 C 0.168132 5 H 0.019855 6 H -0.062177 7 H 0.000432 8 H 0.007263 9 H 0.000432 10 H -0.062177 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.092008 2 C 0.106386 3 C -0.120765 4 C 0.106387 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 223.4952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1595 Z= -0.7689 Tot= 0.7853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9051 YY= -26.3034 ZZ= -23.7339 XY= 0.0000 XZ= 0.0000 YZ= -0.0663 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7423 YY= -1.6559 ZZ= 0.9136 XY= 0.0000 XZ= 0.0000 YZ= -0.0663 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.4782 ZZZ= -0.0670 XYY= 0.0000 XXY= 0.1267 XXZ= -1.1058 XZZ= 0.0000 YZZ= 0.1764 YYZ= -3.5122 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.2926 YYYY= -78.9819 ZZZZ= -63.8192 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2850 ZZZX= 0.0000 ZZZY= -0.2072 XXYY= -42.3409 XXZZ= -36.6855 YYZZ= -21.5301 XXYZ= 0.0028 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.161827522434D+02 E-N=-5.925236868764D+02 KE= 1.543860058555D+02 Exact polarizability: 42.746 0.000 33.210 0.000 0.112 35.496 Approx polarizability: 56.483 0.000 52.637 0.000 0.162 48.662 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000621079 -0.000004863 2 6 -0.000096496 0.000142619 -0.000068578 3 6 0.000000023 -0.000496119 0.000071363 4 6 0.000096726 0.000142677 -0.000068697 5 1 -0.000000097 0.000090683 0.000241493 6 1 0.000020272 0.000080757 0.000026636 7 1 0.000027196 0.000262747 0.000026304 8 1 -0.000000018 0.000054230 -0.000276644 9 1 -0.000027228 0.000262851 0.000026333 10 1 -0.000020380 0.000080634 0.000026653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621079 RMS 0.000183308 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.1827522409 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 116.1827522409 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= 4191529. SCF Done: E(RB+HF-LYP) = -155.948683792 A.U. after 8 cycles Convg = 0.4202D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 37.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19559 -10.19551 -10.19470 -10.19449 -0.91413 Alpha occ. eigenvalues -- -0.68175 -0.57111 -0.56763 -0.51160 -0.42859 Alpha occ. eigenvalues -- -0.41868 -0.36427 -0.31862 -0.30623 -0.23838 Alpha virt. eigenvalues -- 0.09921 0.10770 0.13107 0.14852 0.16149 Alpha virt. eigenvalues -- 0.18983 0.19649 0.19737 0.25770 0.26670 Alpha virt. eigenvalues -- 0.27211 0.50977 0.53394 0.53495 0.56017 Alpha virt. eigenvalues -- 0.59131 0.60674 0.65066 0.67799 0.69715 Alpha virt. eigenvalues -- 0.70492 0.71001 0.83829 0.84491 0.87791 Alpha virt. eigenvalues -- 0.91620 0.92398 0.93064 0.94684 1.16411 Alpha virt. eigenvalues -- 1.20288 1.23544 1.48736 1.57125 1.61880 Alpha virt. eigenvalues -- 1.67913 1.72262 1.82280 1.83109 1.94462 Alpha virt. eigenvalues -- 1.97690 2.03100 2.16885 2.20557 2.35565 Alpha virt. eigenvalues -- 2.36598 2.41380 2.49289 2.57307 2.61758 Alpha virt. eigenvalues -- 2.66765 2.77831 2.77996 4.17721 4.29361 Alpha virt. eigenvalues -- 4.40644 4.45519 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.049662 0.309967 0.163326 0.309967 0.378004 -0.021251 2 C 0.309967 5.098199 0.309968 -0.043559 -0.028651 0.345872 3 C 0.163326 0.309968 5.049662 0.309968 -0.014555 -0.021251 4 C 0.309967 -0.043559 0.309968 5.098199 -0.028651 -0.021428 5 H 0.378004 -0.028651 -0.014555 -0.028651 0.543289 0.001327 6 H -0.021251 0.345872 -0.021251 -0.021428 0.001327 0.616541 7 H -0.025245 0.374592 -0.025244 0.009486 -0.001646 -0.042883 8 H -0.014555 -0.028651 0.378004 -0.028651 -0.003420 0.001327 9 H -0.025244 0.009486 -0.025244 0.374592 -0.001646 -0.000180 10 H -0.021251 -0.021428 -0.021251 0.345872 0.001327 0.014046 7 8 9 10 1 C -0.025245 -0.014555 -0.025244 -0.021251 2 C 0.374592 -0.028651 0.009486 -0.021428 3 C -0.025244 0.378004 -0.025244 -0.021251 4 C 0.009486 -0.028651 0.374592 0.345872 5 H -0.001646 -0.003420 -0.001646 0.001327 6 H -0.042883 0.001327 -0.000180 0.014046 7 H 0.566417 -0.001646 -0.000325 -0.000180 8 H -0.001646 0.543289 -0.001646 0.001327 9 H -0.000325 -0.001646 0.566416 -0.042883 10 H -0.000180 0.001327 -0.042883 0.616540 Mulliken atomic charges: 1 1 C -0.103380 2 C -0.325795 3 C -0.103380 4 C -0.325795 5 H 0.154621 6 H 0.127879 7 H 0.146674 8 H 0.154621 9 H 0.146674 10 H 0.127880 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.051241 2 C -0.051241 3 C 0.051241 4 C -0.051241 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.120509 2 C 0.168229 3 C -0.120509 4 C 0.168229 5 H 0.019334 6 H -0.070127 7 H 0.003072 8 H 0.019334 9 H 0.003072 10 H -0.070126 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.101174 2 C 0.101174 3 C -0.101175 4 C 0.101175 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 223.4969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9399 Tot= 0.9399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9197 YY= -26.2350 ZZ= -23.7902 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7286 YY= -1.5867 ZZ= 0.8581 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5997 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3790 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.7009 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.1272 YYYY= -78.6342 ZZZZ= -64.2000 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.3351 XXZZ= -36.9203 YYZZ= -21.3603 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.161827522409D+02 E-N=-5.925224536176D+02 KE= 1.543849735405D+02 Exact polarizability: 42.764 0.000 33.098 0.000 0.000 35.600 Approx polarizability: 56.537 0.000 52.472 0.000 0.000 48.817 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000001 0.000048929 0.000209254 2 6 -0.000174534 -0.000000038 -0.000645919 3 6 0.000000023 -0.000049371 0.000209005 4 6 0.000174764 0.000000019 -0.000646038 5 1 -0.000000097 -0.000112205 -0.000021940 6 1 0.000017779 0.000000203 0.000406487 7 1 -0.000045725 -0.000000064 0.000052322 8 1 -0.000000018 0.000112405 -0.000022024 9 1 0.000045694 0.000000041 0.000052351 10 1 -0.000017887 0.000000081 0.000406503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646038 RMS 0.000212512 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.1827522409 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 116.1827522409 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= 4191529. SCF Done: E(RB+HF-LYP) = -155.947539899 A.U. after 8 cycles Convg = 0.4142D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 37.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19571 -10.19536 -10.19449 -10.19442 -0.91426 Alpha occ. eigenvalues -- -0.68113 -0.57009 -0.56954 -0.51290 -0.42634 Alpha occ. eigenvalues -- -0.41849 -0.36386 -0.31936 -0.30602 -0.23797 Alpha virt. eigenvalues -- 0.09927 0.10304 0.13576 0.15081 0.15669 Alpha virt. eigenvalues -- 0.18966 0.19766 0.19799 0.25849 0.26466 Alpha virt. eigenvalues -- 0.27312 0.51143 0.53339 0.53370 0.56109 Alpha virt. eigenvalues -- 0.58985 0.60643 0.64996 0.67835 0.69898 Alpha virt. eigenvalues -- 0.70500 0.71044 0.83797 0.84612 0.87722 Alpha virt. eigenvalues -- 0.91202 0.92595 0.93093 0.95015 1.16412 Alpha virt. eigenvalues -- 1.20106 1.23462 1.48706 1.57155 1.61989 Alpha virt. eigenvalues -- 1.67905 1.72262 1.82259 1.83158 1.94487 Alpha virt. eigenvalues -- 1.97736 2.03137 2.16835 2.20623 2.35527 Alpha virt. eigenvalues -- 2.36684 2.41472 2.49296 2.57203 2.61773 Alpha virt. eigenvalues -- 2.66779 2.77795 2.77983 4.17744 4.29480 Alpha virt. eigenvalues -- 4.40534 4.45518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.052782 0.307615 0.166735 0.307615 0.375659 -0.020586 2 C 0.307615 5.094473 0.307615 -0.042001 -0.029548 0.352708 3 C 0.166735 0.307615 5.052782 0.307615 -0.015668 -0.020586 4 C 0.307615 -0.042001 0.307615 5.094473 -0.029548 -0.019897 5 H 0.375659 -0.029548 -0.015668 -0.029548 0.564088 0.001300 6 H -0.020586 0.352708 -0.020586 -0.019897 0.001300 0.587843 7 H -0.026325 0.373049 -0.026325 0.009484 -0.001728 -0.041233 8 H -0.015668 -0.029548 0.375659 -0.029548 -0.003809 0.001300 9 H -0.026325 0.009484 -0.026325 0.373049 -0.001728 -0.000156 10 H -0.020586 -0.019897 -0.020586 0.352708 0.001300 0.012849 7 8 9 10 1 C -0.026325 -0.015668 -0.026325 -0.020586 2 C 0.373049 -0.029548 0.009484 -0.019897 3 C -0.026325 0.375659 -0.026325 -0.020586 4 C 0.009484 -0.029548 0.373049 0.352708 5 H -0.001728 -0.003809 -0.001728 0.001300 6 H -0.041233 0.001300 -0.000156 0.012849 7 H 0.576573 -0.001728 -0.000339 -0.000156 8 H -0.001728 0.564088 -0.001728 0.001300 9 H -0.000339 -0.001728 0.576573 -0.041233 10 H -0.000156 0.001300 -0.041233 0.587843 Mulliken atomic charges: 1 1 C -0.100917 2 C -0.323949 3 C -0.100916 4 C -0.323949 5 H 0.139682 6 H 0.146457 7 H 0.138727 8 H 0.139681 9 H 0.138727 10 H 0.146457 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038765 2 C -0.038765 3 C 0.038765 4 C -0.038765 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.119365 2 C 0.168128 3 C -0.119365 4 C 0.168129 5 H 0.007788 6 H -0.054342 7 H -0.002209 8 H 0.007788 9 H -0.002209 10 H -0.054342 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.111577 2 C 0.111577 3 C -0.111578 4 C 0.111578 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 223.4947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5990 Tot= 0.5990 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.8914 YY= -26.3707 ZZ= -23.6798 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7559 YY= -1.7234 ZZ= 0.9675 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.4599 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8347 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.3243 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.4638 YYYY= -79.3233 ZZZZ= -63.4521 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.3466 XXZZ= -36.4561 YYZZ= -21.7001 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.161827522409D+02 E-N=-5.925247731532D+02 KE= 1.543870507502D+02 Exact polarizability: 42.730 0.000 33.322 0.000 0.000 35.396 Approx polarizability: 56.431 0.000 52.800 0.000 0.000 48.513 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000209353 -0.000154970 2 6 -0.000031071 -0.000000046 0.000497162 3 6 0.000000023 0.000208908 -0.000155218 4 6 0.000031301 0.000000014 0.000497042 5 1 -0.000000096 0.000140998 -0.000016852 6 1 0.000028102 0.000000209 -0.000322409 7 1 0.000103692 -0.000000060 -0.000002726 8 1 -0.000000018 -0.000140799 -0.000016941 9 1 -0.000103723 0.000000044 -0.000002696 10 1 -0.000028210 0.000000086 -0.000322392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497162 RMS 0.000173495 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 2.7626342586D-06 Isotropic polarizability= 37.15 Bohr**3. 1 2 3 1 0.427463D+02 2 0.848264D-05 0.332094D+02 3 0.000000D+00 -0.228686D-04 0.354964D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 3.2429947476D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 16 D= 3.9879716448D-04 Max difference in off-diagonal hyperpolarizabilities= 5.9777334945D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.248216D-04 K= 2 block: 1 2 1 -0.604328D-04 2 0.138770D-04 0.743155D-03 K= 3 block: 1 2 3 1 0.907330D+01 2 -0.938673D-04 -0.591239D+02 3 0.624559D-04 -0.862613D-03 0.541783D+02 Full mass-weighted force constant matrix: Low frequencies --- -14.3430 0.0006 0.0006 0.0008 13.4946 18.2432 Low frequencies --- 419.3994 690.8499 758.2618 Diagonal vibrational polarizability: 0.2079274 3.4492275 0.9372190 Diagonal vibrational hyperpolarizability: -0.0000209 -0.0000880 -9.4374068 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 -- 419.3994 690.8499 758.2616 Red. masses -- 2.0379 1.1602 2.2295 Frc consts -- 0.2112 0.3262 0.7553 IR Inten -- 1.3099 7.8362 63.3294 Raman Activ -- 1.0922 3.2267 0.2532 Depolar (P) -- 0.3423 0.5537 0.7500 Depolar (U) -- 0.5101 0.7128 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.15 0.00 -0.06 -0.03 0.00 0.19 -0.06 2 6 0.10 0.00 -0.11 0.05 0.00 0.01 0.00 -0.13 0.00 3 6 0.00 -0.05 0.15 0.00 0.06 -0.03 0.00 0.19 0.06 4 6 -0.10 0.00 -0.11 -0.05 0.00 0.01 0.00 -0.13 0.00 5 1 0.00 -0.19 -0.04 0.00 0.51 0.43 0.00 -0.09 -0.29 6 1 0.48 0.00 -0.15 0.20 0.00 -0.01 0.00 -0.01 0.00 7 1 -0.07 0.00 -0.40 -0.02 0.00 -0.13 0.00 -0.59 0.00 8 1 0.00 0.19 -0.04 0.00 -0.51 0.43 0.00 -0.09 0.29 9 1 0.07 0.00 -0.40 0.02 0.00 -0.13 0.00 -0.59 0.00 10 1 -0.48 0.00 -0.15 -0.20 0.00 -0.01 0.00 -0.01 0.00 4 5 6 A A A Frequencies -- 858.1837 873.3062 934.3674 Red. masses -- 2.0238 3.4637 1.2839 Frc consts -- 0.8782 1.5564 0.6604 IR Inten -- 0.0000 0.6298 0.0000 Raman Activ -- 0.0854 12.7176 22.9881 Depolar (P) -- 0.7500 0.7486 0.7500 Depolar (U) -- 0.8571 0.8562 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 0.00 -0.21 -0.10 0.09 0.00 0.00 2 6 0.00 0.14 0.00 0.21 0.00 0.11 0.00 0.06 0.00 3 6 -0.17 0.00 0.00 0.00 0.21 -0.10 -0.09 0.00 0.00 4 6 0.00 -0.14 0.00 -0.21 0.00 0.11 0.00 -0.06 0.00 5 1 -0.06 0.00 0.00 0.00 -0.46 -0.30 0.54 0.00 0.00 6 1 0.00 0.46 0.00 0.24 0.00 0.09 0.00 -0.09 0.00 7 1 0.00 -0.49 0.00 0.15 0.00 0.01 0.00 0.43 0.00 8 1 0.06 0.00 0.00 0.00 0.46 -0.30 -0.54 0.00 0.00 9 1 0.00 0.49 0.00 -0.15 0.00 0.01 0.00 -0.43 0.00 10 1 0.00 -0.46 0.00 -0.24 0.00 0.09 0.00 0.09 0.00 7 8 9 A A A Frequencies -- 963.0995 1016.5801 1094.3058 Red. masses -- 1.1251 1.1704 1.2304 Frc consts -- 0.6149 0.7126 0.8681 IR Inten -- 0.3112 2.5285 0.0000 Raman Activ -- 0.2147 0.0017 1.4435 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 -0.02 0.00 0.00 0.00 0.04 0.07 -0.01 0.00 0.00 2 6 0.06 0.00 -0.04 0.00 -0.03 0.00 0.00 0.10 0.00 3 6 -0.02 0.00 0.00 0.00 0.04 -0.07 0.01 0.00 0.00 4 6 0.06 0.00 0.04 0.00 -0.03 0.00 0.00 -0.10 0.00 5 1 -0.42 0.00 0.00 0.00 -0.46 -0.34 0.02 0.00 0.00 6 1 -0.36 0.00 0.00 0.00 -0.04 0.00 0.00 -0.63 0.00 7 1 0.27 0.00 0.34 0.00 0.40 0.00 0.00 -0.30 0.00 8 1 -0.42 0.00 0.00 0.00 -0.46 0.34 -0.02 0.00 0.00 9 1 0.27 0.00 -0.34 0.00 0.40 0.00 0.00 0.30 0.00 10 1 -0.36 0.00 0.00 0.00 -0.04 0.00 0.00 0.63 0.00 10 11 12 A A A Frequencies -- 1119.0248 1120.7847 1149.2835 Red. masses -- 1.5366 1.8032 1.1759 Frc consts -- 1.1337 1.3345 0.9151 IR Inten -- 0.4605 0.0001 6.2112 Raman Activ -- 11.0391 10.5242 9.8796 Depolar (P) -- 0.7500 0.2747 0.7500 Depolar (U) -- 0.8571 0.4310 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.07 0.03 0.00 0.00 -0.06 2 6 0.07 0.00 0.13 0.16 0.00 -0.07 0.00 0.06 0.00 3 6 -0.05 0.00 0.00 0.00 -0.07 0.03 0.00 0.00 0.06 4 6 0.07 0.00 -0.13 -0.16 0.00 -0.07 0.00 0.06 0.00 5 1 -0.51 0.00 0.00 0.00 0.13 0.07 0.00 -0.05 -0.10 6 1 0.41 0.00 0.11 -0.33 0.00 -0.02 0.00 -0.69 0.00 7 1 -0.08 0.00 -0.14 0.42 0.00 0.39 0.00 -0.03 0.00 8 1 -0.51 0.00 0.00 0.00 -0.13 0.07 0.00 -0.05 0.10 9 1 -0.08 0.00 0.14 -0.42 0.00 0.39 0.00 -0.03 0.00 10 1 0.41 0.00 -0.11 0.33 0.00 -0.02 0.00 -0.69 0.00 13 14 15 A A A Frequencies -- 1185.7520 1194.8221 1312.2089 Red. masses -- 1.8541 1.3635 2.7408 Frc consts -- 1.5360 1.1468 2.7806 IR Inten -- 14.2023 0.0000 1.3131 Raman Activ -- 12.2159 0.0053 26.0665 Depolar (P) -- 0.7500 0.7500 0.0112 Depolar (U) -- 0.8571 0.8571 0.0222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.15 0.13 0.00 0.00 0.00 0.22 -0.12 2 6 0.00 0.12 0.00 0.00 -0.01 0.00 0.04 0.00 0.12 3 6 0.00 -0.05 -0.15 -0.13 0.00 0.00 0.00 -0.22 -0.12 4 6 0.00 0.12 0.00 0.00 0.01 0.00 -0.04 0.00 0.12 5 1 0.00 -0.34 -0.07 -0.56 0.00 0.00 0.00 0.15 -0.22 6 1 0.00 0.05 0.00 0.00 -0.22 0.00 0.57 0.00 0.08 7 1 0.00 -0.58 0.00 0.00 0.35 0.00 0.05 0.00 0.09 8 1 0.00 -0.34 0.07 0.56 0.00 0.00 0.00 -0.15 -0.22 9 1 0.00 -0.58 0.00 0.00 -0.35 0.00 -0.05 0.00 0.09 10 1 0.00 0.05 0.00 0.00 0.22 0.00 -0.57 0.00 0.08 16 17 18 A A A Frequencies -- 1334.5204 1519.9435 1557.9861 Red. masses -- 2.6886 1.1427 1.2705 Frc consts -- 2.8212 1.5554 1.8169 IR Inten -- 0.1424 0.7011 0.0203 Raman Activ -- 0.2382 11.1091 9.7776 Depolar (P) -- 0.7500 0.7500 0.7357 Depolar (U) -- 0.8571 0.8571 0.8477 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 0.02 2 6 -0.15 0.00 -0.03 0.07 0.00 0.04 -0.08 0.00 -0.05 3 6 0.23 0.00 0.00 -0.01 0.00 0.00 0.00 0.06 0.02 4 6 -0.15 0.00 0.03 0.07 0.00 -0.04 0.08 0.00 -0.05 5 1 -0.57 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 6 1 -0.08 0.00 -0.04 -0.49 0.00 0.07 0.44 0.00 -0.10 7 1 -0.25 0.00 -0.17 -0.22 0.00 -0.45 0.23 0.00 0.48 8 1 -0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 9 1 -0.25 0.00 0.17 -0.22 0.00 0.45 -0.23 0.00 0.48 10 1 -0.08 0.00 0.04 -0.49 0.00 -0.07 -0.44 0.00 -0.10 19 20 21 A A A Frequencies -- 3071.4371 3072.3554 3173.2084 Red. masses -- 1.0619 1.0632 1.1060 Frc consts -- 5.9025 5.9127 6.5615 IR Inten -- 61.5104 45.5309 24.5362 Raman Activ -- 206.0793 9.9511 106.4318 Depolar (P) -- 0.1493 0.7500 0.5778 Depolar (U) -- 0.2598 0.8571 0.7324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.04 -0.02 0.00 -0.04 -0.05 0.00 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 0.04 -0.02 0.00 0.04 0.05 0.00 0.05 5 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.06 6 1 -0.06 0.00 -0.65 0.04 0.00 0.65 -0.03 0.00 -0.24 7 1 -0.22 0.00 0.14 0.22 0.00 -0.14 0.57 0.00 -0.33 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.06 9 1 0.22 0.00 0.14 0.23 0.00 0.14 -0.57 0.00 -0.32 10 1 0.06 0.00 -0.65 0.04 0.00 -0.65 0.03 0.00 -0.24 22 23 24 A A A Frequencies -- 3175.3933 3247.0813 3259.2267 Red. masses -- 1.1057 1.0904 1.1013 Frc consts -- 6.5688 6.7738 6.8927 IR Inten -- 18.3134 8.1689 4.3216 Raman Activ -- 56.2129 76.1982 119.6635 Depolar (P) -- 0.7500 0.7500 0.0566 Depolar (U) -- 0.8571 0.8571 0.1071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.04 -0.05 0.00 -0.04 0.05 2 6 0.05 0.00 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.04 0.05 0.00 0.04 0.05 4 6 0.05 0.00 0.05 0.00 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.44 0.55 0.00 0.44 -0.54 6 1 0.03 0.00 0.25 0.00 0.00 0.00 -0.01 0.00 -0.02 7 1 -0.57 0.00 0.33 0.00 0.00 0.00 0.06 0.00 -0.03 8 1 0.00 0.00 0.00 0.00 -0.44 -0.55 0.00 -0.44 -0.54 9 1 -0.57 0.00 -0.33 0.00 0.00 0.00 -0.06 0.00 -0.03 10 1 0.03 0.00 -0.25 0.00 0.00 0.00 0.01 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 103.50271 194.44218 216.03071 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.83683 0.44545 0.40093 Rotational constants (GHZ): 17.43666 9.28163 8.35410 Zero-point vibrational energy 227896.9 (Joules/Mol) 54.46866 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 603.42 993.98 1090.97 1234.73 1256.49 (Kelvin) 1344.34 1385.68 1462.63 1574.46 1610.03 1612.56 1653.56 1706.03 1719.08 1887.97 1920.07 2186.86 2241.59 4419.11 4420.43 4565.53 4568.68 4671.82 4689.29 Zero-point correction= 0.086801 (Hartree/Particle) Thermal correction to Energy= 0.090536 Thermal correction to Enthalpy= 0.091480 Thermal correction to Gibbs Free Energy= 0.061379 Sum of electronic and zero-point Energies= -155.861247 Sum of electronic and thermal Energies= -155.857513 Sum of electronic and thermal Enthalpies= -155.856569 Sum of electronic and thermal Free Energies= -155.886670 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.812 13.170 63.353 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.990 Vibrational 55.034 7.208 2.478 Vibration 1 0.782 1.428 0.894 Q Log10(Q) Ln(Q) Total Bot 0.585773D-28 -28.232271 -65.007205 Total V=0 0.493729D+12 11.693488 26.925252 Vib (Bot) 0.158907D-39 -39.798858 -91.640257 Vib (Bot) 1 0.418861D+00 -0.377930 -0.870217 Vib (V=0) 0.133937D+01 0.126901 0.292200 Vib (V=0) 1 0.115226D+01 0.061551 0.141726 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.236034D+05 4.372975 10.069148 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061021 -0.000021659 0.000048920 2 6 0.000059364 0.000008427 -0.000104422 3 6 -0.000072828 -0.000021439 -0.000027232 4 6 -0.000026557 0.000108047 0.000046708 5 1 -0.000005900 0.000009585 -0.000009788 6 1 -0.000015700 -0.000012560 0.000027222 7 1 -0.000018197 -0.000009742 0.000032160 8 1 0.000011242 0.000009699 -0.000000021 9 1 0.000005069 -0.000036834 -0.000009006 10 1 0.000002486 -0.000033524 -0.000004542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108047 RMS 0.000039922 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000061( 1) -0.000022( 11) 0.000049( 21) 2 C 0.000059( 2) 0.000008( 12) -0.000104( 22) 3 C -0.000073( 3) -0.000021( 13) -0.000027( 23) 4 C -0.000027( 4) 0.000108( 14) 0.000047( 24) 5 H -0.000006( 5) 0.000010( 15) -0.000010( 25) 6 H -0.000016( 6) -0.000013( 16) 0.000027( 26) 7 H -0.000018( 7) -0.000010( 17) 0.000032( 27) 8 H 0.000011( 8) 0.000010( 18) 0.000000( 28) 9 H 0.000005( 9) -0.000037( 19) -0.000009( 29) 10 H 0.000002( 10) -0.000034( 20) -0.000005( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000108047 RMS 0.000039922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.01326 0.02008 0.03146 0.03691 0.04331 Eigenvalues --- 0.04370 0.06307 0.08105 0.08235 0.13349 Eigenvalues --- 0.15589 0.15628 0.16229 0.22702 0.26195 Eigenvalues --- 0.31674 0.36076 0.41979 0.63916 0.78297 Eigenvalues --- 0.91488 0.92356 0.92868 1.25431 Angle between quadratic step and forces= 72.91 degrees. Linear search not attempted -- first point. TrRot= 0.000025 0.000087 -0.000043 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.08092 0.00006 0.00000 0.00018 0.00020 -1.08072 Y1 0.51764 -0.00002 0.00000 0.00028 0.00036 0.51801 Z1 -0.95473 0.00005 0.00000 -0.00008 -0.00012 -0.95485 X2 -1.06653 0.00006 0.00000 0.00011 0.00014 -1.06640 Y2 0.55614 0.00001 0.00000 -0.00010 -0.00001 0.55612 Z2 1.87751 -0.00010 0.00000 -0.00019 -0.00024 1.87727 X3 1.37353 -0.00007 0.00000 -0.00002 0.00001 1.37353 Y3 0.51778 -0.00002 0.00000 0.00028 0.00036 0.51814 Z3 0.43950 -0.00003 0.00000 -0.00019 -0.00024 0.43927 X4 0.77722 -0.00003 0.00000 -0.00010 -0.00007 0.77714 Y4 -1.57990 0.00011 0.00000 0.00014 0.00023 -1.57967 Z4 -1.36808 0.00005 0.00000 0.00017 0.00013 -1.36795 X5 -1.81659 -0.00001 0.00000 -0.00018 -0.00016 -1.81675 Y5 1.89115 0.00001 0.00000 0.00007 0.00016 1.89130 Z5 -2.27659 -0.00001 0.00000 -0.00015 -0.00020 -2.27679 X6 -1.66057 -0.00002 0.00000 0.00020 0.00022 -1.66035 Y6 -1.12653 -0.00001 0.00000 -0.00036 -0.00027 -1.12680 Z6 2.92344 0.00003 0.00000 -0.00035 -0.00040 2.92304 X7 -1.58423 -0.00002 0.00000 -0.00032 -0.00029 -1.58453 Y7 2.32884 -0.00001 0.00000 -0.00057 -0.00048 2.32835 Z7 2.78870 0.00003 0.00000 0.00056 0.00052 2.78922 X8 2.88554 0.00001 0.00000 0.00022 0.00025 2.88579 Y8 1.89140 0.00001 0.00000 0.00007 0.00016 1.89157 Z8 0.39441 0.00000 0.00000 0.00008 0.00004 0.39445 X9 1.79435 0.00001 0.00000 -0.00008 -0.00006 1.79429 Y9 -1.58534 -0.00004 0.00000 -0.00084 -0.00076 -1.58610 Z9 -3.15866 -0.00001 0.00000 0.00014 0.00010 -3.15856 X10 0.36175 0.00000 0.00000 -0.00025 -0.00023 0.36152 Y10 -3.46944 -0.00003 0.00000 0.00017 0.00025 -3.46919 Z10 -0.63649 0.00000 0.00000 0.00045 0.00040 -0.63609 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000758 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-5.117072D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H6|PCUSER|18-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Bicyclo[1.1.0]butane||0,1|C,-0.5719 973484,0.273924379,-0.5052195299|C,-0.5643855274,0.2942946831,0.993533 2542|C,0.7268393925,0.2739969017,0.2325750774|C,0.4112857342,-0.836049 0819,-0.7239580149|H,-0.9612958372,1.0007517318,-1.2047216887|H,-0.878 7349999,-0.59613234,1.5470165019|H,-0.8383400977,1.2323688249,1.475717 5451|H,1.5269608021,1.0008883453,0.2087137046|H,0.9495274685,-0.838926 3769,-1.6714934182|H,0.1914294422,-1.8359510918,-0.3368164296||Version =x86-Win32-G03RevB.04|State=1-A|HF=-155.9480485|RMSD=3.619e-009|RMSF=3 .992e-005|Dipole=0.0742299,0.2626628,-0.1306996|DipoleDeriv=-0.2422207 ,-0.0788858,-0.103835,-0.0425791,-0.0646981,0.039422,-0.12773,0.018797 ,-0.0529778,0.1078241,0.0455121,-0.0568014,0.0513775,0.2211746,-0.0904 616,-0.056802,-0.0801367,0.1755657,-0.2044584,0.0242329,-0.1502489,-0. 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 10:52:57 2010.