Entering Gaussian System, Link 0=g03 Input=b0002.gjf Output=b0002.log Initial command: l1.exe .\gxx.inp b0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4048. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 15-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----------- Cyclobutene ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81472 0.00034 -0.67019 C -0.81471 -0.00036 0.67021 C 0.69957 0.00016 0.78624 C 0.69955 -0.00014 -0.78626 H -1.60163 0.00062 -1.42038 H -1.60159 -0.00066 1.42043 H 1.1465 -0.88958 1.24687 H 1.14606 0.89024 1.24667 H 1.14644 0.88961 -1.2469 H 1.14605 -0.89022 -1.2467 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 -0.814724 0.000342 -0.670187 2 6 0 -0.814706 -0.000363 0.670209 3 6 0 0.699572 0.000162 0.786237 4 6 0 0.699551 -0.000144 -0.786256 5 1 0 -1.601627 0.000619 -1.420383 6 1 0 -1.601587 -0.000660 1.420428 7 1 0 1.146502 -0.889583 1.246871 8 1 0 1.146062 0.890245 1.246670 9 1 0 1.146444 0.889612 -1.246903 10 1 0 1.146051 -0.890216 -1.246702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340396 0.000000 3 C 2.101015 1.518717 0.000000 4 C 1.518717 2.101015 1.572493 0.000000 5 H 1.087203 2.233791 3.188211 2.386951 0.000000 6 H 2.233791 1.087203 2.386951 3.188211 2.840811 7 H 2.883311 2.229257 1.097076 2.263730 3.931782 8 H 2.882872 2.229372 1.097087 2.263836 3.931208 9 H 2.229257 2.883311 2.263730 1.097076 2.893492 10 H 2.229373 2.882872 2.263836 1.097087 2.893697 6 7 8 9 10 6 H 0.000000 7 H 2.893492 0.000000 8 H 2.893697 1.779828 0.000000 9 H 3.931782 3.063403 2.493573 0.000000 10 H 3.931209 2.493573 3.063812 1.779828 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 0.814714 -0.670199 0.000286 2 6 0 0.814716 0.670197 -0.000286 3 6 0 -0.699560 0.786247 0.000232 4 6 0 -0.699562 -0.786246 -0.000232 5 1 0 1.601605 -1.420407 0.000498 6 1 0 1.601609 1.420403 -0.000497 7 1 0 -1.146471 1.246977 -0.889473 8 1 0 -1.146055 1.246598 0.890355 9 1 0 -1.146475 -1.246974 0.889473 10 1 0 -1.146058 -1.246595 -0.890355 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9113630 12.2366088 6.8241335 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.539586882934 -1.266492586880 0.000540138238 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.539586882934 -1.266492586880 0.000540138238 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.539586882934 -1.266492586880 0.000540138238 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.539586882934 -1.266492586880 0.000540138238 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.539590112629 1.266488635076 -0.000540298473 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 1.539590112629 1.266488635076 -0.000540298473 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 1.539590112629 1.266488635076 -0.000540298473 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.539590112629 1.266488635076 -0.000540298473 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.321977392421 1.485792245310 0.000438197218 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 -1.321977392421 1.485792245310 0.000438197218 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 -1.321977392421 1.485792245310 0.000438197218 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.321977392421 1.485792245310 0.000438197218 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.321981494784 -1.485788831389 -0.000438152604 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.321981494784 -1.485788831389 -0.000438152604 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.321981494784 -1.485788831389 -0.000438152604 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.321981494784 -1.485788831389 -0.000438152604 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 3.026595041069 -2.684181001089 0.000940449206 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 3.026595041069 -2.684181001089 0.000940449206 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 3.026602021287 2.684173353123 -0.000939969765 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 3.026602021287 2.684173353123 -0.000939969765 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -2.166516875383 2.356445106477 -1.680860178813 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 -2.166516875383 2.356445106477 -1.680860178813 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.165729521310 2.355729484051 1.682526609126 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 -2.165729521310 2.355729484051 1.682526609126 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -2.166523084418 -2.356439656923 1.680860275934 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 -2.166523084418 -2.356439656923 1.680860275934 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -2.165736231388 -2.355724058335 -1.682526491970 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 -2.165736231388 -2.355724058335 -1.682526491970 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 112.9941631059 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) = -155.973264365 A.U. after 12 cycles Convg = 0.4517D-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. 13 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.34D-15 Conv= 1.00D-12. Inverted reduced A of dimension 166 with in-core refinement. Isotropic polarizability for W= 0.000000 38.40 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 -- -10.18441 -10.18425 -10.18181 -10.18098 -0.84829 Alpha occ. eigenvalues -- -0.65066 -0.63826 -0.51149 -0.49382 -0.45222 Alpha occ. eigenvalues -- -0.37399 -0.35729 -0.32315 -0.31370 -0.24345 Alpha virt. eigenvalues -- 0.02730 0.11614 0.13957 0.14470 0.14840 Alpha virt. eigenvalues -- 0.16686 0.18672 0.20895 0.23140 0.31052 Alpha virt. eigenvalues -- 0.42755 0.49206 0.54419 0.55039 0.55298 Alpha virt. eigenvalues -- 0.62014 0.63260 0.64302 0.65379 0.65469 Alpha virt. eigenvalues -- 0.78437 0.79932 0.85196 0.86824 0.87189 Alpha virt. eigenvalues -- 0.91696 0.93072 0.93965 0.96806 1.06448 Alpha virt. eigenvalues -- 1.12715 1.29940 1.35278 1.47374 1.55618 Alpha virt. eigenvalues -- 1.63026 1.72215 1.88394 1.89337 1.98573 Alpha virt. eigenvalues -- 2.03849 2.13609 2.16076 2.19227 2.21750 Alpha virt. eigenvalues -- 2.25849 2.37086 2.42204 2.53006 2.53494 Alpha virt. eigenvalues -- 2.62422 2.87406 2.92027 4.06647 4.27433 Alpha virt. eigenvalues -- 4.27570 4.60288 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18441 -10.18425 -10.18181 -10.18098 -0.84829 1 1 C 1S 0.03067 -0.02412 0.70116 0.70182 -0.11570 2 2S 0.00136 -0.00096 0.03451 0.03553 0.22149 3 2PX 0.00007 -0.00016 -0.00018 -0.00033 -0.07120 4 2PY 0.00004 -0.00002 -0.00013 0.00038 0.08514 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 6 3S 0.00254 -0.00685 -0.00657 -0.01932 0.13479 7 3PX -0.00112 0.00343 0.00125 0.00396 -0.00393 8 3PY -0.00032 -0.00125 0.00007 -0.00548 0.00260 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00061 0.00061 -0.00677 -0.00639 0.00407 11 4YY -0.00038 0.00040 -0.00665 -0.00613 0.00399 12 4ZZ -0.00042 0.00040 -0.00685 -0.00656 -0.01242 13 4XY -0.00004 -0.00008 -0.00015 -0.00024 -0.00764 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 16 2 C 1S 0.03067 0.02412 0.70117 -0.70181 -0.11570 17 2S 0.00136 0.00096 0.03451 -0.03553 0.22149 18 2PX 0.00007 0.00016 -0.00018 0.00033 -0.07120 19 2PY -0.00004 -0.00002 0.00013 0.00038 -0.08514 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00005 21 3S 0.00254 0.00685 -0.00658 0.01932 0.13479 22 3PX -0.00112 -0.00343 0.00125 -0.00396 -0.00393 23 3PY 0.00032 -0.00125 -0.00007 -0.00548 -0.00260 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00061 -0.00061 -0.00677 0.00639 0.00407 26 4YY -0.00038 -0.00040 -0.00665 0.00613 0.00399 27 4ZZ -0.00042 -0.00040 -0.00685 0.00656 -0.01242 28 4XY 0.00004 -0.00008 0.00015 -0.00024 0.00764 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 31 3 C 1S 0.70136 0.70190 -0.03084 0.02438 -0.10456 32 2S 0.03504 0.03569 -0.00165 0.00161 0.19850 33 2PX 0.00011 0.00007 -0.00017 0.00011 0.06436 34 2PY -0.00004 -0.00014 0.00006 -0.00007 -0.06264 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S -0.00919 -0.01936 0.00252 -0.00766 0.14425 37 3PX -0.00087 -0.00178 0.00131 -0.00263 0.01018 38 3PY -0.00045 0.00334 -0.00017 0.00187 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59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00101 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00032 0.00081 0.00055 0.00000 63 6 H 1S 0.00000 -0.00005 -0.00029 -0.00004 0.00000 64 2S 0.00008 -0.00116 -0.00763 -0.00092 0.00000 65 7 H 1S -0.00173 0.02873 0.01580 0.01649 0.06428 66 2S -0.00081 0.01287 0.00972 0.01053 0.04126 67 8 H 1S -0.00173 0.02874 0.01576 0.01645 0.06434 68 2S -0.00081 0.01289 0.00969 0.01051 0.04130 69 9 H 1S 0.00000 -0.00008 -0.00003 -0.00026 -0.00005 70 2S 0.00006 -0.00131 -0.00047 -0.00459 -0.00092 71 10 H 1S 0.00000 -0.00008 -0.00003 -0.00026 -0.00005 72 2S 0.00006 -0.00131 -0.00047 -0.00458 -0.00092 36 37 38 39 40 36 3S 0.32298 37 3PX 0.00000 0.10508 38 3PY 0.00000 0.00000 0.09162 39 3PZ 0.00000 0.00000 0.00000 0.07901 40 4XX -0.00068 0.00000 0.00000 0.00000 0.00134 41 4YY -0.00312 0.00000 0.00000 0.00000 -0.00016 42 4ZZ 0.00011 0.00000 0.00000 0.00000 -0.00011 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 C 1S 0.00066 0.00000 -0.00133 0.00000 0.00000 47 2S -0.00081 0.00000 0.01948 0.00000 -0.00023 48 2PX 0.00000 -0.00834 0.00000 0.00000 0.00000 49 2PY 0.02683 0.00000 0.03563 0.00000 -0.00063 50 2PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 51 3S -0.02753 0.00000 0.01939 0.00000 -0.00181 52 3PX 0.00000 -0.01932 0.00000 0.00000 0.00000 53 3PY 0.01939 0.00000 0.01656 0.00000 -0.00203 54 3PZ 0.00000 0.00000 0.00000 -0.00088 0.00000 55 4XX -0.00181 0.00000 -0.00203 0.00000 0.00000 56 4YY 0.00422 0.00000 0.00243 0.00000 -0.00001 57 4ZZ -0.00029 0.00000 -0.00096 0.00000 0.00000 58 4XY 0.00000 0.00074 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00066 0.00000 61 5 H 1S 0.00036 0.00042 0.00037 0.00000 0.00000 62 2S 0.00507 0.00508 0.00386 0.00000 0.00001 63 6 H 1S -0.00212 -0.00506 -0.00040 0.00000 0.00000 64 2S -0.01079 -0.02173 -0.00130 0.00000 -0.00041 65 7 H 1S 0.02754 0.01109 0.01174 0.03972 -0.00079 66 2S -0.00116 0.01076 0.01197 0.03943 -0.00107 67 8 H 1S 0.02758 0.01107 0.01171 0.03976 -0.00079 68 2S -0.00108 0.01073 0.01194 0.03947 -0.00107 69 9 H 1S -0.00015 -0.00070 -0.00168 -0.00051 0.00000 70 2S 0.00054 -0.00181 -0.00693 -0.00202 0.00015 71 10 H 1S -0.00015 -0.00070 -0.00167 -0.00051 0.00000 72 2S 0.00053 -0.00181 -0.00692 -0.00202 0.00015 41 42 43 44 45 41 4YY 0.00131 42 4ZZ -0.00007 0.00111 43 4XY 0.00000 0.00000 0.00088 44 4XZ 0.00000 0.00000 0.00000 0.00129 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00105 46 4 C 1S -0.00011 0.00000 0.00000 0.00000 0.00000 47 2S 0.00264 -0.00019 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00102 0.00000 0.00000 49 2PY 0.00311 -0.00058 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00101 51 3S 0.00422 -0.00029 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00074 0.00000 0.00000 53 3PY 0.00243 -0.00096 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00066 55 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 57 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00014 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 -0.00002 -0.00006 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 64 2S 0.00023 0.00006 0.00005 0.00000 0.00000 65 7 H 1S -0.00066 0.00272 0.00049 0.00181 0.00195 66 2S -0.00088 0.00253 0.00009 0.00047 0.00046 67 8 H 1S -0.00066 0.00272 0.00049 0.00181 0.00195 68 2S -0.00088 0.00254 0.00009 0.00047 0.00046 69 9 H 1S 0.00001 0.00000 0.00001 0.00000 0.00003 70 2S -0.00021 0.00004 0.00003 0.00002 0.00016 71 10 H 1S 0.00001 0.00000 0.00001 0.00000 0.00003 72 2S -0.00021 0.00004 0.00003 0.00002 0.00016 46 47 48 49 50 46 4 C 1S 2.05094 47 2S -0.01212 0.30967 48 2PX 0.00000 0.00000 0.39019 49 2PY 0.00000 0.00000 0.00000 0.38404 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40615 51 3S -0.03465 0.23413 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.11210 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.10386 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10198 55 4XX -0.00126 -0.00360 0.00000 0.00000 0.00000 56 4YY -0.00127 -0.00339 0.00000 0.00000 0.00000 57 4ZZ -0.00150 0.00134 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00005 -0.00029 -0.00004 0.00000 62 2S 0.00008 -0.00116 -0.00763 -0.00092 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00001 0.00032 0.00081 0.00055 0.00000 65 7 H 1S 0.00000 -0.00008 -0.00003 -0.00026 -0.00005 66 2S 0.00006 -0.00131 -0.00047 -0.00459 -0.00092 67 8 H 1S 0.00000 -0.00008 -0.00003 -0.00026 -0.00005 68 2S 0.00006 -0.00131 -0.00047 -0.00458 -0.00092 69 9 H 1S -0.00173 0.02873 0.01580 0.01649 0.06428 70 2S -0.00081 0.01287 0.00972 0.01053 0.04126 71 10 H 1S -0.00173 0.02874 0.01576 0.01645 0.06434 72 2S -0.00081 0.01289 0.00969 0.01051 0.04130 51 52 53 54 55 51 3S 0.32298 52 3PX 0.00000 0.10508 53 3PY 0.00000 0.00000 0.09162 54 3PZ 0.00000 0.00000 0.00000 0.07901 55 4XX -0.00068 0.00000 0.00000 0.00000 0.00134 56 4YY -0.00312 0.00000 0.00000 0.00000 -0.00016 57 4ZZ 0.00011 0.00000 0.00000 0.00000 -0.00011 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00212 -0.00506 -0.00040 0.00000 0.00000 62 2S -0.01079 -0.02173 -0.00130 0.00000 -0.00041 63 6 H 1S 0.00036 0.00042 0.00037 0.00000 0.00000 64 2S 0.00507 0.00508 0.00386 0.00000 0.00001 65 7 H 1S -0.00015 -0.00070 -0.00168 -0.00051 0.00000 66 2S 0.00054 -0.00181 -0.00693 -0.00202 0.00015 67 8 H 1S -0.00015 -0.00070 -0.00167 -0.00051 0.00000 68 2S 0.00053 -0.00181 -0.00692 -0.00202 0.00015 69 9 H 1S 0.02754 0.01109 0.01174 0.03972 -0.00079 70 2S -0.00116 0.01076 0.01197 0.03943 -0.00107 71 10 H 1S 0.02758 0.01107 0.01171 0.03976 -0.00079 72 2S -0.00108 0.01073 0.01194 0.03947 -0.00107 56 57 58 59 60 56 4YY 0.00131 57 4ZZ -0.00007 0.00111 58 4XY 0.00000 0.00000 0.00088 59 4XZ 0.00000 0.00000 0.00000 0.00129 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00105 61 5 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 62 2S 0.00023 0.00006 0.00005 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00001 -0.00002 -0.00006 0.00000 0.00000 65 7 H 1S 0.00001 0.00000 0.00001 0.00000 0.00003 66 2S -0.00021 0.00004 0.00003 0.00002 0.00016 67 8 H 1S 0.00001 0.00000 0.00001 0.00000 0.00003 68 2S -0.00021 0.00004 0.00003 0.00002 0.00016 69 9 H 1S -0.00066 0.00272 0.00049 0.00181 0.00195 70 2S -0.00088 0.00253 0.00009 0.00047 0.00046 71 10 H 1S -0.00066 0.00272 0.00049 0.00181 0.00195 72 2S -0.00088 0.00254 0.00009 0.00047 0.00046 61 62 63 64 65 61 5 H 1S 0.21523 62 2S 0.11443 0.16712 63 6 H 1S 0.00000 -0.00027 0.21523 64 2S -0.00027 -0.00291 0.11443 0.16712 65 7 H 1S 0.00000 -0.00002 0.00000 0.00009 0.21409 66 2S -0.00001 -0.00047 0.00000 0.00070 0.11141 67 8 H 1S 0.00000 -0.00002 0.00000 0.00009 -0.00048 68 2S -0.00001 -0.00047 0.00000 0.00070 -0.00770 69 9 H 1S 0.00000 0.00009 0.00000 -0.00002 0.00000 70 2S 0.00000 0.00070 -0.00001 -0.00047 0.00013 71 10 H 1S 0.00000 0.00009 0.00000 -0.00002 -0.00001 72 2S 0.00000 0.00070 -0.00001 -0.00047 -0.00042 66 67 68 69 70 66 2S 0.15248 67 8 H 1S -0.00770 0.21408 68 2S -0.02426 0.11139 0.15239 69 9 H 1S 0.00013 -0.00001 -0.00042 0.21409 70 2S 0.00100 -0.00042 -0.00069 0.11141 0.15248 71 10 H 1S -0.00042 0.00000 0.00013 -0.00048 -0.00770 72 2S -0.00069 0.00013 0.00100 -0.00770 -0.02426 71 72 71 10 H 1S 0.21408 72 2S 0.11139 0.15239 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71138 3 2PX 0.70754 4 2PY 0.76396 5 2PZ 0.56467 6 3S 0.54790 7 3PX 0.18499 8 3PY 0.19047 9 3PZ 0.42382 10 4XX 0.00704 11 4YY 0.00650 12 4ZZ -0.02355 13 4XY 0.01593 14 4XZ 0.00234 15 4YZ 0.00604 16 2 C 1S 1.99192 17 2S 0.71138 18 2PX 0.70754 19 2PY 0.76396 20 2PZ 0.56467 21 3S 0.54790 22 3PX 0.18499 23 3PY 0.19047 24 3PZ 0.42382 25 4XX 0.00704 26 4YY 0.00650 27 4ZZ -0.02355 28 4XY 0.01593 29 4XZ 0.00234 30 4YZ 0.00604 31 3 C 1S 1.99205 32 2S 0.68390 33 2PX 0.69175 34 2PY 0.67951 35 2PZ 0.71983 36 3S 0.60370 37 3PX 0.28731 38 3PY 0.27914 39 3PZ 0.33813 40 4XX -0.00120 41 4YY -0.00117 42 4ZZ 0.00734 43 4XY 0.00713 44 4XZ 0.00979 45 4YZ 0.00818 46 4 C 1S 1.99205 47 2S 0.68390 48 2PX 0.69175 49 2PY 0.67951 50 2PZ 0.71983 51 3S 0.60370 52 3PX 0.28731 53 3PY 0.27914 54 3PZ 0.33813 55 4XX -0.00120 56 4YY -0.00117 57 4ZZ 0.00734 58 4XY 0.00713 59 4XZ 0.00979 60 4YZ 0.00818 61 5 H 1S 0.52988 62 2S 0.35005 63 6 H 1S 0.52988 64 2S 0.35005 65 7 H 1S 0.52855 66 2S 0.32835 67 8 H 1S 0.52853 68 2S 0.32830 69 9 H 1S 0.52855 70 2S 0.32835 71 10 H 1S 0.52853 72 2S 0.32830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.883869 0.710618 -0.103151 0.357486 0.360259 -0.053957 2 C 0.710618 4.883869 0.357486 -0.103151 -0.053957 0.360259 3 C -0.103151 0.357486 5.129861 0.286421 0.016757 -0.051473 4 C 0.357486 -0.103151 0.286421 5.129861 -0.051473 0.016757 5 H 0.360259 -0.053957 0.016757 -0.051473 0.611213 -0.003452 6 H -0.053957 0.360259 -0.051473 0.016757 -0.003452 0.611213 7 H -0.004108 -0.022977 0.355376 -0.020669 -0.000500 0.000791 8 H -0.004136 -0.022949 0.355446 -0.020661 -0.000499 0.000789 9 H -0.022977 -0.004108 -0.020669 0.355376 0.000791 -0.000500 10 H -0.022949 -0.004136 -0.020661 0.355446 0.000789 -0.000499 7 8 9 10 1 C -0.004108 -0.004136 -0.022977 -0.022949 2 C -0.022977 -0.022949 -0.004108 -0.004136 3 C 0.355376 0.355446 -0.020669 -0.020661 4 C -0.020669 -0.020661 0.355376 0.355446 5 H -0.000500 -0.000499 0.000791 0.000789 6 H 0.000791 0.000789 -0.000500 -0.000499 7 H 0.589401 -0.040140 0.001255 -0.001532 8 H -0.040140 0.589252 -0.001532 0.001257 9 H 0.001255 -0.001532 0.589401 -0.040140 10 H -0.001532 0.001257 -0.040140 0.589252 Mulliken atomic charges: 1 1 C -0.100954 2 C -0.100954 3 C -0.305394 4 C -0.305394 5 H 0.120072 6 H 0.120072 7 H 0.143103 8 H 0.143174 9 H 0.143103 10 H 0.143173 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.019118 2 C 0.019118 3 C -0.019118 4 C -0.019118 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 -0.017325 2 C -0.017325 3 C 0.085288 4 C 0.085288 5 H 0.017799 6 H 0.017799 7 H -0.042935 8 H -0.042826 9 H -0.042935 10 H -0.042826 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000474 2 C 0.000474 3 C -0.000474 4 C -0.000474 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): = 235.0362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1069 Y= 0.0000 Z= 0.0000 Tot= 0.1069 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3164 YY= -23.9046 ZZ= -25.5759 XY= 0.0000 XZ= 0.0000 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2825 YY= 0.6944 ZZ= -0.9769 XY= 0.0000 XZ= 0.0000 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1065 YYY= 0.0000 ZZZ= 0.0000 XYY= 1.6508 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.3829 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -142.0397 YYYY= -137.0770 ZZZZ= -40.1416 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0034 XXYY= -41.9626 XXZZ= -30.9925 YYZZ= -28.7633 XXYZ= -0.0012 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.129941631059D+02 E-N=-5.865625832433D+02 KE= 1.544152927337D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18441 15.88151 2 (A)--O -10.18425 15.88787 3 (A)--O -10.18181 15.87424 4 (A)--O -10.18098 15.88858 5 (A)--O -0.84829 1.43932 6 (A)--O -0.65066 1.46702 7 (A)--O -0.63826 1.38761 8 (A)--O -0.51149 1.28276 9 (A)--O -0.49382 1.02450 10 (A)--O -0.45222 0.88875 11 (A)--O -0.37399 1.31368 12 (A)--O -0.35729 1.04303 13 (A)--O -0.32315 1.33720 14 (A)--O -0.31370 1.37876 15 (A)--O -0.24345 1.11281 16 (A)--V 0.02730 1.29932 17 (A)--V 0.11614 0.96267 18 (A)--V 0.13957 1.16702 19 (A)--V 0.14470 0.88996 20 (A)--V 0.14840 1.31231 21 (A)--V 0.16686 1.15916 22 (A)--V 0.18672 1.24963 23 (A)--V 0.20895 1.20720 24 (A)--V 0.23140 1.01921 25 (A)--V 0.31052 1.51457 26 (A)--V 0.42755 1.46041 27 (A)--V 0.49206 1.60201 28 (A)--V 0.54419 1.91131 29 (A)--V 0.55039 1.56588 30 (A)--V 0.55298 1.94437 31 (A)--V 0.62014 1.71972 32 (A)--V 0.63260 2.51826 33 (A)--V 0.64302 2.59337 34 (A)--V 0.65379 2.21373 35 (A)--V 0.65469 2.29434 36 (A)--V 0.78437 2.57692 37 (A)--V 0.79932 2.10187 38 (A)--V 0.85196 2.72832 39 (A)--V 0.86824 2.84717 40 (A)--V 0.87189 2.60832 41 (A)--V 0.91696 2.34932 42 (A)--V 0.93072 2.45793 43 (A)--V 0.93965 2.74769 44 (A)--V 0.96806 1.94687 45 (A)--V 1.06448 2.53516 46 (A)--V 1.12715 1.99465 47 (A)--V 1.29940 2.33471 48 (A)--V 1.35278 2.45477 49 (A)--V 1.47374 2.66968 50 (A)--V 1.55618 2.83523 51 (A)--V 1.63026 2.62582 52 (A)--V 1.72215 3.08874 53 (A)--V 1.88394 3.03083 54 (A)--V 1.89337 3.08728 55 (A)--V 1.98573 3.35916 56 (A)--V 2.03849 3.43207 57 (A)--V 2.13609 3.62443 58 (A)--V 2.16076 3.37654 59 (A)--V 2.19227 3.48636 60 (A)--V 2.21750 3.53191 61 (A)--V 2.25849 3.64155 62 (A)--V 2.37086 3.59320 63 (A)--V 2.42204 3.96010 64 (A)--V 2.53006 3.91530 65 (A)--V 2.53494 4.16210 66 (A)--V 2.62422 4.36872 67 (A)--V 2.87406 4.42212 68 (A)--V 2.92027 4.65960 69 (A)--V 4.06647 10.13090 70 (A)--V 4.27433 10.16256 71 (A)--V 4.27570 10.16707 72 (A)--V 4.60288 10.59080 Total kinetic energy from orbitals= 1.544152927337D+02 Exact polarizability: 41.114 0.000 46.607 0.000 -0.005 27.469 Approx polarizability: 53.887 0.000 73.251 0.000 -0.016 38.885 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019608 -0.000077112 -0.000011452 2 6 -0.000019712 0.000077129 0.000011458 3 6 0.000015316 -0.000095031 -0.000022539 4 6 0.000015234 0.000094997 0.000022514 5 1 0.000010016 -0.000003677 0.000003595 6 1 0.000010056 0.000003664 -0.000003634 7 1 0.000009919 -0.000001120 0.000011602 8 1 -0.000015547 -0.000000132 -0.000010570 9 1 0.000009905 0.000001115 -0.000011578 10 1 -0.000015579 0.000000166 0.000010605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095031 RMS 0.000033615 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000020( 1) -0.000077( 11) -0.000011( 21) 2 C -0.000020( 2) 0.000077( 12) 0.000011( 22) 3 C 0.000015( 3) -0.000095( 13) -0.000023( 23) 4 C 0.000015( 4) 0.000095( 14) 0.000023( 24) 5 H 0.000010( 5) -0.000004( 15) 0.000004( 25) 6 H 0.000010( 6) 0.000004( 16) -0.000004( 26) 7 H 0.000010( 7) -0.000001( 17) 0.000012( 27) 8 H -0.000016( 8) 0.000000( 18) -0.000011( 28) 9 H 0.000010( 9) 0.000001( 19) -0.000012( 29) 10 H -0.000016( 10) 0.000000( 20) 0.000011( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000095031 RMS 0.000033615 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 112.9941631059 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 112.9941631059 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) = -155.973417319 A.U. after 8 cycles Convg = 0.1906D-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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 38.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18324 -10.18288 -10.18280 -10.18233 -0.84829 Alpha occ. eigenvalues -- -0.65058 -0.63765 -0.51241 -0.49467 -0.45074 Alpha occ. eigenvalues -- -0.37439 -0.35537 -0.32239 -0.31384 -0.24446 Alpha virt. eigenvalues -- 0.02597 0.11893 0.13631 0.14749 0.14903 Alpha virt. eigenvalues -- 0.16501 0.18605 0.20973 0.23438 0.30990 Alpha virt. eigenvalues -- 0.42860 0.49131 0.54375 0.55122 0.55226 Alpha virt. eigenvalues -- 0.62042 0.63279 0.64317 0.65284 0.65473 Alpha virt. eigenvalues -- 0.78434 0.79758 0.85416 0.86527 0.87430 Alpha virt. eigenvalues -- 0.91546 0.93199 0.94209 0.96871 1.06251 Alpha virt. eigenvalues -- 1.12811 1.29828 1.35289 1.47257 1.55594 Alpha virt. eigenvalues -- 1.63110 1.72249 1.88450 1.89383 1.98571 Alpha virt. eigenvalues -- 2.03862 2.13648 2.16089 2.19310 2.21842 Alpha virt. eigenvalues -- 2.25771 2.36971 2.42284 2.53096 2.53506 Alpha virt. eigenvalues -- 2.62385 2.87339 2.91956 4.06632 4.27393 Alpha virt. eigenvalues -- 4.27592 4.60334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889436 0.711022 -0.103541 0.357600 0.357822 -0.055604 2 C 0.711022 4.889436 0.357600 -0.103541 -0.055604 0.357822 3 C -0.103541 0.357600 5.124847 0.287594 0.016929 -0.051454 4 C 0.357600 -0.103541 0.287594 5.124847 -0.051454 0.016929 5 H 0.357822 -0.055604 0.016929 -0.051454 0.623357 -0.003511 6 H -0.055604 0.357822 -0.051454 0.016929 -0.003511 0.623357 7 H -0.004065 -0.023235 0.357045 -0.020482 -0.000506 0.000766 8 H -0.004091 -0.023210 0.357113 -0.020475 -0.000505 0.000763 9 H -0.023235 -0.004065 -0.020482 0.357045 0.000766 -0.000506 10 H -0.023209 -0.004091 -0.020475 0.357113 0.000763 -0.000505 7 8 9 10 1 C -0.004065 -0.004091 -0.023235 -0.023209 2 C -0.023235 -0.023210 -0.004065 -0.004091 3 C 0.357045 0.357113 -0.020482 -0.020475 4 C -0.020482 -0.020475 0.357045 0.357113 5 H -0.000506 -0.000505 0.000766 0.000763 6 H 0.000766 0.000763 -0.000506 -0.000505 7 H 0.581983 -0.038808 0.001264 -0.001613 8 H -0.038808 0.581842 -0.001613 0.001266 9 H 0.001264 -0.001613 0.581983 -0.038808 10 H -0.001613 0.001266 -0.038808 0.581842 Mulliken atomic charges: 1 1 C -0.102135 2 C -0.102135 3 C -0.305176 4 C -0.305176 5 H 0.111942 6 H 0.111942 7 H 0.147651 8 H 0.147718 9 H 0.147651 10 H 0.147718 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009807 2 C 0.009807 3 C -0.009807 4 C -0.009807 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 -0.016181 2 C -0.016181 3 C 0.080769 4 C 0.080769 5 H 0.010530 6 H 0.010530 7 H -0.037612 8 H -0.037506 9 H -0.037612 10 H -0.037506 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005651 2 C -0.005651 3 C 0.005651 4 C 0.005651 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): = 235.0313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3046 Y= 0.0000 Z= 0.0000 Tot= 0.3046 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3529 YY= -23.9034 ZZ= -25.5341 XY= 0.0000 XZ= 0.0000 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2439 YY= 0.6934 ZZ= -0.9373 XY= 0.0000 XZ= 0.0000 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3552 YYY= 0.0000 ZZZ= 0.0000 XYY= 1.2487 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.5419 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -142.4125 YYYY= -137.1211 ZZZZ= -39.9916 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0035 XXYY= -42.1046 XXZZ= -30.8985 YYZZ= -28.6453 XXYZ= -0.0011 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.129941631059D+02 E-N=-5.865663450272D+02 KE= 1.544152968388D+02 Exact polarizability: 41.181 0.000 46.657 0.000 -0.005 27.375 Approx polarizability: 53.976 0.000 73.370 0.000 -0.016 38.765 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129529 0.000024762 -0.000077298 2 6 -0.000129427 -0.000024761 0.000077315 3 6 -0.000159915 0.000098701 -0.000095466 4 6 -0.000159830 -0.000098725 0.000095432 5 1 0.000172628 -0.000177249 -0.000003687 6 1 0.000172589 0.000177213 0.000003674 7 1 0.000045780 -0.000098796 0.000157965 8 1 0.000070938 -0.000120716 -0.000159044 9 1 0.000045794 0.000098821 -0.000157971 10 1 0.000070972 0.000120751 0.000159080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177249 RMS 0.000118522 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 112.9941631059 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 112.9941631059 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) = -155.973258229 A.U. after 8 cycles Convg = 0.2044D-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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 7.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 38.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18591 -10.18575 -10.18045 -10.17962 -0.84832 Alpha occ. eigenvalues -- -0.65078 -0.63893 -0.51056 -0.49299 -0.45373 Alpha occ. eigenvalues -- -0.37361 -0.35922 -0.32389 -0.31356 -0.24245 Alpha virt. eigenvalues -- 0.02861 0.11325 0.14190 0.14267 0.14709 Alpha virt. eigenvalues -- 0.16893 0.18756 0.20855 0.22843 0.31111 Alpha virt. eigenvalues -- 0.42648 0.49268 0.54327 0.55099 0.55360 Alpha virt. eigenvalues -- 0.61994 0.63224 0.64301 0.65287 0.65651 Alpha virt. eigenvalues -- 0.78440 0.80102 0.84975 0.86946 0.87121 Alpha virt. eigenvalues -- 0.91799 0.92993 0.93719 0.96740 1.06645 Alpha virt. eigenvalues -- 1.12619 1.30051 1.35264 1.47490 1.55641 Alpha virt. eigenvalues -- 1.62942 1.72177 1.88335 1.89289 1.98569 Alpha virt. eigenvalues -- 2.03839 2.13568 2.16062 2.19143 2.21656 Alpha virt. eigenvalues -- 2.25925 2.37198 2.42123 2.52916 2.53481 Alpha virt. eigenvalues -- 2.62458 2.87471 2.92097 4.06658 4.27470 Alpha virt. eigenvalues -- 4.27548 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.878613 0.710240 -0.102709 0.357112 0.362517 -0.052362 2 C 0.710240 4.878613 0.357112 -0.102709 -0.052362 0.362517 3 C -0.102709 0.357112 5.135303 0.285199 0.016589 -0.051497 4 C 0.357112 -0.102709 0.285199 5.135303 -0.051497 0.016589 5 H 0.362517 -0.052362 0.016589 -0.051497 0.599378 -0.003396 6 H -0.052362 0.362517 -0.051497 0.016589 -0.003396 0.599378 7 H -0.004157 -0.022705 0.353623 -0.020858 -0.000495 0.000817 8 H -0.004186 -0.022675 0.353695 -0.020849 -0.000494 0.000815 9 H -0.022705 -0.004157 -0.020858 0.353623 0.000817 -0.000495 10 H -0.022675 -0.004186 -0.020849 0.353695 0.000815 -0.000494 7 8 9 10 1 C -0.004157 -0.004186 -0.022705 -0.022675 2 C -0.022705 -0.022675 -0.004157 -0.004186 3 C 0.353623 0.353695 -0.020858 -0.020849 4 C -0.020858 -0.020849 0.353623 0.353695 5 H -0.000495 -0.000494 0.000817 0.000815 6 H 0.000817 0.000815 -0.000495 -0.000494 7 H 0.596932 -0.041505 0.001243 -0.001443 8 H -0.041505 0.596774 -0.001443 0.001246 9 H 0.001243 -0.001443 0.596932 -0.041505 10 H -0.001443 0.001246 -0.041505 0.596774 Mulliken atomic charges: 1 1 C -0.099689 2 C -0.099689 3 C -0.305609 4 C -0.305609 5 H 0.128127 6 H 0.128127 7 H 0.138548 8 H 0.138623 9 H 0.138548 10 H 0.138622 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.028439 2 C 0.028438 3 C -0.028438 4 C -0.028438 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 -0.018426 2 C -0.018426 3 C 0.089752 4 C 0.089752 5 H 0.025051 6 H 0.025051 7 H -0.048245 8 H -0.048133 9 H -0.048245 10 H -0.048133 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.006626 2 C 0.006625 3 C -0.006626 4 C -0.006626 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): = 235.0439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0904 Y= 0.0000 Z= 0.0000 Tot= 0.0904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2820 YY= -23.9072 ZZ= -25.6182 XY= 0.0000 XZ= 0.0000 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3205 YY= 0.6952 ZZ= -1.0157 XY= 0.0000 XZ= 0.0000 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8553 YYY= 0.0000 ZZZ= 0.0000 XYY= 2.0511 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.2235 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -141.6833 YYYY= -137.0419 ZZZZ= -40.2936 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0033 XXYY= -41.8284 XXZZ= -31.0886 YYZZ= -28.8833 XXYZ= -0.0012 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.129941631059D+02 E-N=-5.865584839095D+02 KE= 1.544152881724D+02 Exact polarizability: 41.054 0.000 46.557 0.000 -0.005 27.563 Approx polarizability: 53.816 0.000 73.140 0.000 -0.016 39.007 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165681 -0.000045972 -0.000076914 2 6 0.000165787 0.000045969 0.000076932 3 6 0.000133580 -0.000150794 -0.000094590 4 6 0.000133673 0.000150768 0.000094556 5 1 -0.000170353 0.000172870 -0.000003666 6 1 -0.000170391 -0.000172903 0.000003653 7 1 -0.000077398 0.000125519 -0.000166831 8 1 -0.000051613 0.000103091 0.000165405 9 1 -0.000077385 -0.000125493 0.000166825 10 1 -0.000051581 -0.000103055 -0.000165369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172903 RMS 0.000124947 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 112.9941631059 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 112.9941631059 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) = -155.973347579 A.U. after 8 cycles Convg = 0.8231D-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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 38.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18562 -10.18307 -10.18188 -10.18092 -0.84830 Alpha occ. eigenvalues -- -0.65071 -0.63824 -0.51150 -0.49382 -0.45226 Alpha occ. eigenvalues -- -0.37400 -0.35727 -0.32315 -0.31370 -0.24346 Alpha virt. eigenvalues -- 0.02730 0.11592 0.13908 0.14458 0.14872 Alpha virt. eigenvalues -- 0.16693 0.18689 0.20903 0.23151 0.31052 Alpha virt. eigenvalues -- 0.42750 0.49206 0.54417 0.55036 0.55296 Alpha virt. eigenvalues -- 0.62012 0.63265 0.64301 0.65379 0.65470 Alpha virt. eigenvalues -- 0.78437 0.79929 0.85171 0.86821 0.87212 Alpha virt. eigenvalues -- 0.91693 0.93027 0.94016 0.96806 1.06448 Alpha virt. eigenvalues -- 1.12714 1.29940 1.35277 1.47373 1.55618 Alpha virt. eigenvalues -- 1.63026 1.72214 1.88393 1.89336 1.98572 Alpha virt. eigenvalues -- 2.03848 2.13609 2.16076 2.19226 2.21748 Alpha virt. eigenvalues -- 2.25848 2.37085 2.42204 2.53006 2.53493 Alpha virt. eigenvalues -- 2.62422 2.87405 2.92026 4.06646 4.27428 Alpha virt. eigenvalues -- 4.27573 4.60288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.876992 0.710516 -0.103353 0.358352 0.362511 -0.053988 2 C 0.710516 4.891008 0.356585 -0.102904 -0.053930 0.357860 3 C -0.103353 0.356585 5.136887 0.286256 0.016608 -0.052915 4 C 0.358352 -0.102904 0.286256 5.123318 -0.050071 0.016909 5 H 0.362511 -0.053930 0.016608 -0.050071 0.600100 -0.003453 6 H -0.053988 0.357860 -0.052915 0.016909 -0.003453 0.622583 7 H -0.004121 -0.023170 0.353708 -0.020248 -0.000497 0.000841 8 H -0.004149 -0.023141 0.353781 -0.020240 -0.000497 0.000839 9 H -0.022780 -0.004098 -0.021077 0.356964 0.000743 -0.000503 10 H -0.022753 -0.004125 -0.021069 0.357031 0.000740 -0.000502 7 8 9 10 1 C -0.004121 -0.004149 -0.022780 -0.022753 2 C -0.023170 -0.023141 -0.004098 -0.004125 3 C 0.353708 0.353781 -0.021077 -0.021069 4 C -0.020248 -0.020240 0.356964 0.357031 5 H -0.000497 -0.000497 0.000743 0.000740 6 H 0.000841 0.000839 -0.000503 -0.000502 7 H 0.597139 -0.041404 0.001255 -0.001532 8 H -0.041404 0.596984 -0.001532 0.001257 9 H 0.001255 -0.001532 0.581757 -0.038898 10 H -0.001532 0.001257 -0.038898 0.581614 Mulliken atomic charges: 1 1 C -0.097228 2 C -0.104601 3 C -0.305411 4 C -0.305368 5 H 0.127745 6 H 0.112328 7 H 0.138028 8 H 0.138102 9 H 0.148169 10 H 0.148236 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.030517 2 C 0.007727 3 C -0.029281 4 C -0.008962 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 -0.010537 2 C -0.024110 3 C 0.088344 4 C 0.082198 5 H 0.024468 6 H 0.011131 7 H -0.048383 8 H -0.048272 9 H -0.037473 10 H -0.037366 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.013931 2 C -0.012979 3 C -0.008311 4 C 0.007359 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): = 235.0375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1071 Y= -0.2239 Z= 0.0000 Tot= 0.2481 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3170 YY= -23.9055 ZZ= -25.5762 XY= -0.0248 XZ= 0.0000 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2825 YY= 0.6940 ZZ= -0.9766 XY= -0.0248 XZ= 0.0000 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1056 YYY= -0.7356 ZZZ= 0.0000 XYY= 1.6500 XXY= -0.4515 XXZ= 0.0001 XZZ= -2.3828 YZZ= -0.1958 YYZ= 0.0001 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -142.0445 YYYY= -137.0836 ZZZZ= -40.1426 XXXY= -0.1951 XXXZ= 0.0001 YYYX= -0.0809 YYYZ= 0.0001 ZZZX= 0.0002 ZZZY= 0.0034 XXYY= -41.9661 XXZZ= -30.9933 YYZZ= -28.7645 XXYZ= -0.0012 YYXZ= 0.0001 ZZXY= 0.0812 N-N= 1.129941631059D+02 E-N=-5.865624292898D+02 KE= 1.544152854468D+02 Exact polarizability: 41.115 0.050 46.605 0.000 -0.005 27.469 Approx polarizability: 53.891 0.080 73.251 0.000 -0.016 38.886 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288401 -0.000186408 -0.000077552 2 6 -0.000258778 -0.000142436 0.000076690 3 6 0.000095656 0.000084039 -0.000094722 4 6 -0.000116996 0.000118257 0.000095301 5 1 -0.000214847 0.000014673 -0.000003432 6 1 0.000203761 0.000026927 0.000003906 7 1 -0.000188135 0.000038519 -0.000177798 8 1 -0.000162471 0.000016047 0.000176435 9 1 0.000164060 0.000004245 -0.000169181 10 1 0.000189349 0.000026137 0.000170352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288401 RMS 0.000143183 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 112.9941631059 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 112.9941631059 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) = -155.973347580 A.U. after 8 cycles Convg = 0.8230D-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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 38.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18562 -10.18307 -10.18188 -10.18092 -0.84830 Alpha occ. eigenvalues -- -0.65071 -0.63824 -0.51150 -0.49382 -0.45226 Alpha occ. eigenvalues -- -0.37400 -0.35727 -0.32315 -0.31370 -0.24346 Alpha virt. eigenvalues -- 0.02730 0.11592 0.13908 0.14458 0.14872 Alpha virt. eigenvalues -- 0.16693 0.18689 0.20903 0.23151 0.31052 Alpha virt. eigenvalues -- 0.42750 0.49206 0.54417 0.55036 0.55296 Alpha virt. eigenvalues -- 0.62012 0.63265 0.64301 0.65379 0.65470 Alpha virt. eigenvalues -- 0.78437 0.79929 0.85171 0.86821 0.87212 Alpha virt. eigenvalues -- 0.91693 0.93027 0.94016 0.96806 1.06448 Alpha virt. eigenvalues -- 1.12714 1.29940 1.35277 1.47373 1.55618 Alpha virt. eigenvalues -- 1.63026 1.72214 1.88393 1.89336 1.98572 Alpha virt. eigenvalues -- 2.03848 2.13609 2.16076 2.19226 2.21748 Alpha virt. eigenvalues -- 2.25848 2.37085 2.42204 2.53006 2.53493 Alpha virt. eigenvalues -- 2.62422 2.87405 2.92026 4.06646 4.27428 Alpha virt. eigenvalues -- 4.27573 4.60288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.891009 0.710516 -0.102904 0.356585 0.357860 -0.053930 2 C 0.710516 4.876992 0.358352 -0.103353 -0.053988 0.362511 3 C -0.102904 0.358352 5.123318 0.286256 0.016909 -0.050071 4 C 0.356585 -0.103353 0.286256 5.136887 -0.052915 0.016608 5 H 0.357860 -0.053988 0.016909 -0.052915 0.622583 -0.003453 6 H -0.053930 0.362511 -0.050071 0.016608 -0.003453 0.600100 7 H -0.004098 -0.022780 0.356964 -0.021077 -0.000503 0.000743 8 H -0.004125 -0.022753 0.357031 -0.021069 -0.000502 0.000740 9 H -0.023170 -0.004121 -0.020248 0.353708 0.000841 -0.000497 10 H -0.023141 -0.004149 -0.020240 0.353781 0.000839 -0.000497 7 8 9 10 1 C -0.004098 -0.004125 -0.023170 -0.023141 2 C -0.022780 -0.022753 -0.004121 -0.004149 3 C 0.356964 0.357031 -0.020248 -0.020240 4 C -0.021077 -0.021069 0.353708 0.353781 5 H -0.000503 -0.000502 0.000841 0.000839 6 H 0.000743 0.000740 -0.000497 -0.000497 7 H 0.581757 -0.038898 0.001255 -0.001532 8 H -0.038898 0.581614 -0.001532 0.001257 9 H 0.001255 -0.001532 0.597139 -0.041404 10 H -0.001532 0.001257 -0.041404 0.596984 Mulliken atomic charges: 1 1 C -0.104601 2 C -0.097228 3 C -0.305367 4 C -0.305412 5 H 0.112328 6 H 0.127745 7 H 0.148169 8 H 0.148236 9 H 0.138028 10 H 0.138102 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007727 2 C 0.030517 3 C -0.008962 4 C -0.029281 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 -0.024110 2 C -0.010537 3 C 0.082198 4 C 0.088344 5 H 0.011131 6 H 0.024468 7 H -0.037473 8 H -0.037366 9 H -0.048383 10 H -0.048272 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012979 2 C 0.013931 3 C 0.007359 4 C -0.008311 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): = 235.0375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1071 Y= 0.2239 Z= 0.0000 Tot= 0.2481 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3170 YY= -23.9055 ZZ= -25.5762 XY= 0.0248 XZ= 0.0000 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2825 YY= 0.6940 ZZ= -0.9766 XY= 0.0248 XZ= 0.0000 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1056 YYY= 0.7356 ZZZ= 0.0000 XYY= 1.6500 XXY= 0.4515 XXZ= -0.0001 XZZ= -2.3828 YZZ= 0.1958 YYZ= -0.0001 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -142.0445 YYYY= -137.0836 ZZZZ= -40.1426 XXXY= 0.1952 XXXZ= -0.0001 YYYX= 0.0808 YYYZ= 0.0001 ZZZX= -0.0002 ZZZY= 0.0034 XXYY= -41.9661 XXZZ= -30.9933 YYZZ= -28.7645 XXYZ= -0.0012 YYXZ= -0.0001 ZZXY= -0.0812 N-N= 1.129941631059D+02 E-N=-5.865624292969D+02 KE= 1.544152854469D+02 Exact polarizability: 41.115 -0.050 46.605 0.000 -0.005 27.469 Approx polarizability: 53.891 -0.080 73.251 0.000 -0.016 38.886 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258878 0.000142447 -0.000076673 2 6 0.000288501 0.000186417 0.000077570 3 6 -0.000117069 -0.000118281 -0.000095336 4 6 0.000095728 -0.000084064 0.000094688 5 1 0.000203805 -0.000026971 -0.000003919 6 1 -0.000214890 -0.000014715 0.000003418 7 1 0.000164047 -0.000004223 0.000169177 8 1 0.000189317 -0.000026103 -0.000170318 9 1 -0.000188122 -0.000038495 0.000177793 10 1 -0.000162438 -0.000016012 -0.000176401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288501 RMS 0.000143199 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 112.9941631059 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 112.9941631059 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) = -155.973313410 A.U. after 8 cycles Convg = 0.3449D-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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 38.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18442 -10.18426 -10.18181 -10.18098 -0.84829 Alpha occ. eigenvalues -- -0.65067 -0.63827 -0.51149 -0.49383 -0.45222 Alpha occ. eigenvalues -- -0.37399 -0.35729 -0.32315 -0.31370 -0.24346 Alpha virt. eigenvalues -- 0.02730 0.11590 0.13956 0.14491 0.14835 Alpha virt. eigenvalues -- 0.16681 0.18672 0.20883 0.23160 0.31051 Alpha virt. eigenvalues -- 0.42754 0.49206 0.54407 0.55029 0.55317 Alpha virt. eigenvalues -- 0.62014 0.63258 0.64298 0.65380 0.65473 Alpha virt. eigenvalues -- 0.78436 0.79931 0.85193 0.86823 0.87185 Alpha virt. eigenvalues -- 0.91696 0.93075 0.93964 0.96808 1.06448 Alpha virt. eigenvalues -- 1.12715 1.29940 1.35277 1.47374 1.55618 Alpha virt. eigenvalues -- 1.63026 1.72214 1.88393 1.89336 1.98572 Alpha virt. eigenvalues -- 2.03849 2.13608 2.16076 2.19227 2.21749 Alpha virt. eigenvalues -- 2.25848 2.37085 2.42204 2.53006 2.53494 Alpha virt. eigenvalues -- 2.62422 2.87405 2.92026 4.06647 4.27433 Alpha virt. eigenvalues -- 4.27569 4.60288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.883919 0.710592 -0.103144 0.357481 0.360260 -0.053958 2 C 0.710592 4.883899 0.357480 -0.103145 -0.053957 0.360263 3 C -0.103144 0.357480 5.129958 0.286426 0.016757 -0.051473 4 C 0.357481 -0.103145 0.286426 5.129950 -0.051472 0.016757 5 H 0.360260 -0.053957 0.016757 -0.051472 0.611208 -0.003452 6 H -0.053958 0.360263 -0.051473 0.016757 -0.003452 0.611205 7 H -0.004178 -0.022081 0.357098 -0.020091 -0.000491 0.000768 8 H -0.004062 -0.023863 0.353600 -0.021249 -0.000509 0.000811 9 H -0.023891 -0.004034 -0.021257 0.353530 0.000813 -0.000509 10 H -0.022054 -0.004205 -0.020083 0.357167 0.000766 -0.000490 7 8 9 10 1 C -0.004178 -0.004062 -0.023891 -0.022054 2 C -0.022081 -0.023863 -0.004034 -0.004205 3 C 0.357098 0.353600 -0.021257 -0.020083 4 C -0.020091 -0.021249 0.353530 0.357167 5 H -0.000491 -0.000509 0.000813 0.000766 6 H 0.000768 0.000811 -0.000509 -0.000490 7 H 0.578673 -0.040138 0.001254 -0.001447 8 H -0.040138 0.600170 -0.001620 0.001257 9 H 0.001254 -0.001620 0.600315 -0.040137 10 H -0.001447 0.001257 -0.040137 0.578520 Mulliken atomic charges: 1 1 C -0.100964 2 C -0.100949 3 C -0.305361 4 C -0.305355 5 H 0.120076 6 H 0.120078 7 H 0.150632 8 H 0.135602 9 H 0.135535 10 H 0.150706 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.019112 2 C 0.019129 3 C -0.019127 4 C -0.019114 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 -0.017354 2 C -0.017341 3 C 0.085289 4 C 0.085295 5 H 0.017831 6 H 0.017834 7 H -0.036919 8 H -0.048861 9 H -0.048967 10 H -0.036808 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000477 2 C 0.000493 3 C -0.000491 4 C -0.000480 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): = 235.0370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1067 Y= 0.0000 Z= -0.1319 Tot= 0.1697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3167 YY= -23.9049 ZZ= -25.5765 XY= 0.0000 XZ= 0.0755 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2827 YY= 0.6944 ZZ= -0.9771 XY= 0.0000 XZ= 0.0755 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1076 YYY= 0.0001 ZZZ= -0.2626 XYY= 1.6516 XXY= 0.0001 XXZ= -0.2051 XZZ= -2.3822 YZZ= -0.0001 YYZ= -0.2213 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -142.0412 YYYY= -137.0790 ZZZZ= -40.1440 XXXY= 0.0001 XXXZ= 0.2038 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.2139 ZZZY= 0.0034 XXYY= -41.9635 XXZZ= -30.9938 YYZZ= -28.7648 XXYZ= -0.0012 YYXZ= 0.1901 ZZXY= 0.0001 N-N= 1.129941631059D+02 E-N=-5.865624604360D+02 KE= 1.544152770570D+02 Exact polarizability: 41.113 0.000 46.605 -0.094 -0.005 27.469 Approx polarizability: 53.888 0.000 73.252 -0.109 -0.016 38.886 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019369 -0.000012537 0.000333164 2 6 0.000019881 0.000012685 0.000487381 3 6 -0.000010537 -0.000027371 -0.000532801 4 6 -0.000010000 0.000027578 -0.000342762 5 1 -0.000009425 0.000003021 -0.000296985 6 1 -0.000009798 -0.000003266 -0.000289644 7 1 0.000109781 -0.000102746 0.000150921 8 1 -0.000109395 0.000109323 0.000168646 9 1 -0.000135000 -0.000131554 0.000169890 10 1 0.000135125 0.000124867 0.000152190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532801 RMS 0.000195291 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 112.9941631059 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 112.9941631059 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) = -155.973313410 A.U. after 8 cycles Convg = 0.3451D-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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 38.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18442 -10.18426 -10.18181 -10.18098 -0.84829 Alpha occ. eigenvalues -- -0.65067 -0.63827 -0.51149 -0.49383 -0.45222 Alpha occ. eigenvalues -- -0.37399 -0.35729 -0.32315 -0.31370 -0.24346 Alpha virt. eigenvalues -- 0.02730 0.11590 0.13956 0.14491 0.14835 Alpha virt. eigenvalues -- 0.16681 0.18672 0.20883 0.23160 0.31051 Alpha virt. eigenvalues -- 0.42754 0.49206 0.54407 0.55029 0.55317 Alpha virt. eigenvalues -- 0.62014 0.63258 0.64298 0.65380 0.65473 Alpha virt. eigenvalues -- 0.78436 0.79931 0.85193 0.86823 0.87185 Alpha virt. eigenvalues -- 0.91696 0.93075 0.93964 0.96808 1.06448 Alpha virt. eigenvalues -- 1.12715 1.29940 1.35277 1.47374 1.55618 Alpha virt. eigenvalues -- 1.63026 1.72214 1.88393 1.89336 1.98572 Alpha virt. eigenvalues -- 2.03849 2.13608 2.16076 2.19227 2.21749 Alpha virt. eigenvalues -- 2.25848 2.37085 2.42204 2.53006 2.53494 Alpha virt. eigenvalues -- 2.62422 2.87405 2.92026 4.06647 4.27433 Alpha virt. eigenvalues -- 4.27569 4.60288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.883899 0.710592 -0.103145 0.357480 0.360263 -0.053957 2 C 0.710592 4.883919 0.357481 -0.103144 -0.053958 0.360260 3 C -0.103145 0.357481 5.129950 0.286426 0.016757 -0.051472 4 C 0.357480 -0.103144 0.286426 5.129958 -0.051473 0.016757 5 H 0.360263 -0.053958 0.016757 -0.051473 0.611205 -0.003452 6 H -0.053957 0.360260 -0.051472 0.016757 -0.003452 0.611208 7 H -0.004034 -0.023891 0.353530 -0.021257 -0.000509 0.000813 8 H -0.004205 -0.022054 0.357167 -0.020083 -0.000490 0.000766 9 H -0.022081 -0.004178 -0.020091 0.357098 0.000768 -0.000491 10 H -0.023863 -0.004062 -0.021249 0.353600 0.000811 -0.000508 7 8 9 10 1 C -0.004034 -0.004205 -0.022081 -0.023863 2 C -0.023891 -0.022054 -0.004178 -0.004062 3 C 0.353530 0.357167 -0.020091 -0.021249 4 C -0.021257 -0.020083 0.357098 0.353600 5 H -0.000509 -0.000490 0.000768 0.000811 6 H 0.000813 0.000766 -0.000491 -0.000508 7 H 0.600315 -0.040137 0.001254 -0.001620 8 H -0.040137 0.578520 -0.001447 0.001257 9 H 0.001254 -0.001447 0.578673 -0.040138 10 H -0.001620 0.001257 -0.040138 0.600170 Mulliken atomic charges: 1 1 C -0.100949 2 C -0.100964 3 C -0.305355 4 C -0.305361 5 H 0.120078 6 H 0.120076 7 H 0.135535 8 H 0.150706 9 H 0.150632 10 H 0.135602 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.019129 2 C 0.019112 3 C -0.019114 4 C -0.019127 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 -0.017341 2 C -0.017353 3 C 0.085295 4 C 0.085289 5 H 0.017834 6 H 0.017831 7 H -0.048967 8 H -0.036808 9 H -0.036919 10 H -0.048861 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000493 2 C 0.000477 3 C -0.000480 4 C -0.000491 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): = 235.0370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1067 Y= 0.0000 Z= 0.1319 Tot= 0.1697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3167 YY= -23.9049 ZZ= -25.5765 XY= 0.0000 XZ= -0.0755 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2827 YY= 0.6944 ZZ= -0.9771 XY= 0.0000 XZ= -0.0755 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1076 YYY= -0.0001 ZZZ= 0.2626 XYY= 1.6516 XXY= -0.0001 XXZ= 0.2051 XZZ= -2.3822 YZZ= 0.0001 YYZ= 0.2213 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -142.0412 YYYY= -137.0790 ZZZZ= -40.1440 XXXY= -0.0001 XXXZ= -0.2038 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= -0.2139 ZZZY= 0.0034 XXYY= -41.9635 XXZZ= -30.9938 YYZZ= -28.7648 XXYZ= -0.0012 YYXZ= -0.1901 ZZXY= -0.0001 N-N= 1.129941631059D+02 E-N=-5.865624604396D+02 KE= 1.544152770572D+02 Exact polarizability: 41.113 0.000 46.605 0.094 -0.005 27.469 Approx polarizability: 53.888 0.000 73.252 0.109 -0.016 38.886 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019781 -0.000012675 -0.000487363 2 6 0.000019470 0.000012547 -0.000333147 3 6 -0.000010073 -0.000027602 0.000342728 4 6 -0.000010464 0.000027347 0.000532767 5 1 -0.000009756 0.000003224 0.000289631 6 1 -0.000009468 -0.000003064 0.000296972 7 1 -0.000135013 0.000131577 -0.000169894 8 1 0.000135092 -0.000124833 -0.000152156 9 1 0.000109794 0.000102769 -0.000150925 10 1 -0.000109363 -0.000109289 -0.000168612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532767 RMS 0.000195280 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.2212353925D-05 Isotropic polarizability= 38.40 Bohr**3. 1 2 3 1 0.411140D+02 2 -0.168881D-05 0.466052D+02 3 0.131833D-05 -0.533800D-02 0.274682D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.0009655466D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 7.3742453290D-04 Max difference in off-diagonal hyperpolarizabilities= 3.0544350020D-03 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 0.335879D+02 K= 2 block: 1 2 1 0.214635D-04 2 0.264314D+02 -0.940209D-04 K= 3 block: 1 2 3 1 -0.256871D-05 2 -0.118926D-01 0.516883D-05 3 -0.497081D+02 0.612600D-04 0.376367D-05 Full mass-weighted force constant matrix: Low frequencies --- -14.0716 -9.1873 -0.0009 -0.0009 -0.0007 3.0290 Low frequencies --- 324.0143 655.8237 864.8923 Diagonal vibrational polarizability: 0.2767432 0.8380536 3.2286284 Diagonal vibrational hyperpolarizability: -3.2559472 -0.0000115 0.0000104 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 -- 324.0060 655.8234 864.8923 Red. masses -- 1.6248 1.0685 5.4248 Frc consts -- 0.1005 0.2708 2.3909 IR Inten -- 0.0000 40.7748 1.4042 Raman Activ -- 3.0103 5.1223 3.5941 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 0.15 0.00 0.00 0.04 -0.26 0.24 0.00 2 6 0.00 0.00 -0.15 0.00 0.00 0.04 0.26 0.24 0.00 3 6 0.00 0.00 0.07 0.00 0.00 0.03 0.19 -0.20 0.00 4 6 0.00 0.00 -0.07 0.00 0.00 0.03 -0.19 -0.20 0.00 5 1 0.00 0.00 0.35 0.00 0.00 -0.54 -0.38 0.09 0.00 6 1 0.00 0.00 -0.35 0.00 0.00 -0.54 0.38 0.09 0.00 7 1 -0.24 0.18 0.29 0.19 -0.19 -0.17 0.11 -0.25 0.02 8 1 0.24 -0.18 0.29 -0.19 0.19 -0.17 0.11 -0.25 -0.02 9 1 -0.24 -0.18 -0.29 -0.19 -0.19 -0.17 -0.11 -0.25 0.02 10 1 0.24 0.18 -0.29 0.19 0.19 -0.17 -0.11 -0.25 -0.02 4 5 6 A A A Frequencies -- 880.3333 897.9523 908.5811 Red. masses -- 1.1257 2.6357 1.8689 Frc consts -- 0.5140 1.2521 0.9090 IR Inten -- 11.7816 1.0007 11.2538 Raman Activ -- 6.9849 9.1154 0.4576 Depolar (P) -- 0.7500 0.5897 0.7500 Depolar (U) -- 0.8571 0.7419 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.08 0.02 0.00 0.12 0.00 0.00 2 6 0.00 0.00 0.05 -0.08 -0.02 0.00 -0.12 0.00 0.00 3 6 0.00 0.00 -0.05 0.04 0.26 0.00 0.15 -0.05 0.00 4 6 0.00 0.00 -0.05 0.04 -0.26 0.00 -0.15 -0.05 0.00 5 1 0.00 0.00 -0.36 0.03 0.14 0.00 0.41 0.31 0.00 6 1 0.00 0.00 -0.36 0.03 -0.14 0.00 -0.41 0.31 0.00 7 1 0.01 0.40 0.16 0.20 0.40 -0.01 0.29 0.11 0.01 8 1 -0.01 -0.40 0.16 0.20 0.40 0.01 0.29 0.11 -0.01 9 1 -0.01 0.40 0.16 0.20 -0.40 0.01 -0.29 0.11 0.01 10 1 0.01 -0.40 0.16 0.20 -0.40 -0.01 -0.29 0.11 -0.01 7 8 9 A A A Frequencies -- 940.9434 1010.1333 1052.7050 Red. masses -- 1.2461 1.6655 1.7529 Frc consts -- 0.6500 1.0013 1.1445 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.4079 16.5987 3.0043 Depolar (P) -- 0.7500 0.6040 0.7500 Depolar (U) -- 0.8571 0.7531 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.11 0.02 0.00 0.00 0.00 0.11 2 6 0.00 0.00 0.10 0.11 -0.02 0.00 0.00 0.00 -0.11 3 6 0.00 0.00 0.00 -0.12 0.05 0.00 0.00 0.00 0.15 4 6 0.00 0.00 0.00 -0.12 -0.05 0.00 0.00 0.00 -0.15 5 1 0.00 0.00 0.67 0.49 0.40 0.00 0.00 0.00 0.03 6 1 0.00 0.00 -0.67 0.49 -0.40 0.00 0.00 0.00 -0.03 7 1 0.13 0.08 -0.02 -0.18 0.00 0.01 0.45 -0.09 -0.13 8 1 -0.13 -0.08 -0.02 -0.19 0.00 -0.01 -0.45 0.09 -0.13 9 1 0.13 -0.08 0.02 -0.18 0.00 -0.01 0.45 0.09 0.13 10 1 -0.13 0.08 0.02 -0.19 0.00 0.01 -0.45 -0.09 0.13 10 11 12 A A A Frequencies -- 1111.7865 1143.1940 1183.1292 Red. masses -- 1.1945 1.8219 1.1790 Frc consts -- 0.8699 1.4028 0.9724 IR Inten -- 3.8955 0.0109 0.0000 Raman Activ -- 7.7803 19.1319 9.5624 Depolar (P) -- 0.7500 0.3295 0.7500 Depolar (U) -- 0.8571 0.4956 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.14 -0.05 0.00 0.00 0.00 -0.03 2 6 0.00 0.00 0.07 0.14 0.05 0.00 0.00 0.00 0.03 3 6 0.00 0.00 -0.06 -0.11 0.05 0.00 0.00 0.00 0.08 4 6 0.00 0.00 -0.06 -0.11 -0.05 0.00 0.00 0.00 -0.08 5 1 0.00 0.00 -0.18 -0.31 -0.55 0.00 0.00 0.00 0.13 6 1 0.00 0.00 -0.18 -0.31 0.55 0.00 0.00 0.00 -0.13 7 1 -0.43 -0.20 0.05 -0.03 0.18 0.02 -0.22 -0.43 -0.03 8 1 0.43 0.20 0.05 -0.03 0.18 -0.02 0.22 0.43 -0.03 9 1 0.43 -0.20 0.05 -0.03 -0.18 -0.02 -0.22 0.43 0.03 10 1 -0.43 0.20 0.05 -0.03 -0.18 0.02 0.22 -0.43 0.03 13 14 15 A A A Frequencies -- 1234.3777 1248.1735 1338.8064 Red. masses -- 1.4951 1.3836 1.8744 Frc consts -- 1.3422 1.2700 1.9795 IR Inten -- 0.8131 3.2650 11.2576 Raman Activ -- 6.7723 0.3680 0.4629 Depolar (P) -- 0.2122 0.7500 0.7500 Depolar (U) -- 0.3501 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.03 -0.05 0.00 0.16 0.05 0.00 2 6 0.00 0.04 0.00 0.03 -0.05 0.00 -0.16 0.05 0.00 3 6 0.07 0.13 0.00 0.09 0.08 0.00 0.10 0.02 0.00 4 6 0.07 -0.13 0.00 -0.09 0.08 0.00 -0.10 0.02 0.00 5 1 -0.08 -0.13 0.00 0.24 0.23 0.00 -0.36 -0.50 0.00 6 1 -0.08 0.13 0.00 -0.24 0.23 0.00 0.36 -0.50 0.00 7 1 -0.37 -0.30 -0.01 -0.30 -0.31 0.00 -0.11 -0.16 0.02 8 1 -0.37 -0.30 0.01 -0.30 -0.31 0.00 -0.11 -0.16 -0.02 9 1 -0.37 0.30 0.01 0.30 -0.31 0.00 0.11 -0.16 0.02 10 1 -0.37 0.30 -0.01 0.30 -0.31 0.00 0.11 -0.16 -0.02 16 17 18 A A A Frequencies -- 1499.7300 1519.3891 1658.2994 Red. masses -- 1.0823 1.1464 5.0934 Frc consts -- 1.4343 1.5592 8.2525 IR Inten -- 0.0055 0.0426 0.9648 Raman Activ -- 24.2301 16.0005 15.1027 Depolar (P) -- 0.7500 0.3953 0.0834 Depolar (U) -- 0.8571 0.5667 0.1540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.05 0.43 0.00 2 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.05 -0.43 0.00 3 6 -0.04 0.04 0.00 0.05 -0.05 0.00 0.02 0.01 0.00 4 6 0.04 0.04 0.00 0.05 0.05 0.00 0.02 -0.01 0.00 5 1 -0.01 -0.01 0.00 0.04 0.02 0.00 -0.47 0.00 0.00 6 1 0.01 -0.01 0.00 0.04 -0.02 0.00 -0.47 0.00 0.00 7 1 0.28 -0.28 -0.30 -0.27 0.28 0.31 -0.18 0.01 0.10 8 1 0.28 -0.28 0.30 -0.27 0.28 -0.31 -0.18 0.01 -0.10 9 1 -0.28 -0.28 -0.30 -0.27 -0.28 -0.31 -0.18 -0.01 -0.10 10 1 -0.28 -0.28 0.30 -0.27 -0.28 0.31 -0.18 -0.01 0.10 19 20 21 A A A Frequencies -- 3047.5422 3053.4859 3084.3622 Red. masses -- 1.0553 1.0585 1.1091 Frc consts -- 5.7747 5.8150 6.2165 IR Inten -- 49.1797 49.8387 0.0001 Raman Activ -- 70.1124 201.4558 102.1583 Depolar (P) -- 0.7500 0.0225 0.7500 Depolar (U) -- 0.8571 0.0441 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 0.00 0.03 -0.04 0.00 0.00 0.00 -0.07 4 6 0.03 0.03 0.00 0.03 0.04 0.00 0.00 0.00 0.07 5 1 -0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 6 1 0.01 0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 7 1 0.19 -0.20 0.41 -0.19 0.20 -0.41 0.21 -0.21 0.40 8 1 0.19 -0.20 -0.41 -0.19 0.20 0.41 -0.21 0.21 0.40 9 1 -0.19 -0.20 0.41 -0.19 -0.20 0.41 0.21 0.21 -0.40 10 1 -0.19 -0.20 -0.41 -0.19 -0.20 -0.41 -0.21 -0.21 -0.40 22 23 24 A A A Frequencies -- 3098.9246 3187.1209 3218.5524 Red. masses -- 1.1067 1.0837 1.1129 Frc consts -- 6.2617 6.4855 6.7922 IR Inten -- 65.4715 19.8852 28.8580 Raman Activ -- 84.5981 100.1884 154.8367 Depolar (P) -- 0.7500 0.7500 0.1009 Depolar (U) -- 0.8571 0.8571 0.1832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.04 0.05 0.00 2 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.04 -0.05 0.00 3 6 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.51 -0.49 0.00 0.51 -0.49 0.00 6 1 0.00 0.00 0.00 -0.51 -0.49 0.00 0.51 0.49 0.00 7 1 -0.20 0.21 -0.40 0.00 0.00 0.01 -0.01 0.01 -0.02 8 1 0.20 -0.21 -0.40 0.00 0.00 -0.01 -0.01 0.01 0.02 9 1 0.20 0.21 -0.40 0.00 0.00 0.01 -0.01 -0.01 0.02 10 1 -0.20 -0.21 -0.40 0.00 0.00 -0.01 -0.01 -0.01 -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 -- 139.77929 147.48704 264.46452 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) 0.61965 0.58726 0.32751 Rotational constants (GHZ): 12.91136 12.23661 6.82413 Zero-point vibrational energy 228260.9 (Joules/Mol) 54.55567 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 466.17 943.58 1244.39 1266.60 1291.95 (Kelvin) 1307.24 1353.81 1453.35 1514.61 1599.61 1644.80 1702.26 1775.99 1795.84 1926.24 2157.77 2186.06 2385.92 4384.73 4393.28 4437.70 4458.66 4585.55 4630.77 Zero-point correction= 0.086940 (Hartree/Particle) Thermal correction to Energy= 0.090746 Thermal correction to Enthalpy= 0.091690 Thermal correction to Gibbs Free Energy= 0.061329 Sum of electronic and zero-point Energies= -155.886324 Sum of electronic and thermal Energies= -155.882518 Sum of electronic and thermal Enthalpies= -155.881574 Sum of electronic and thermal Free Energies= -155.911935 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.944 13.118 63.901 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.215 Vibrational 55.167 7.156 2.802 Vibration 1 0.709 1.627 1.290 Q Log10(Q) Ln(Q) Total Bot 0.617562D-28 -28.209320 -64.954359 Total V=0 0.602859D+12 11.780216 27.124949 Vib (Bot) 0.149603D-39 -39.825060 -91.700590 Vib (Bot) 1 0.578787D+00 -0.237481 -0.546821 Vib (V=0) 0.146041D+01 0.164475 0.378718 Vib (V=0) 1 0.126485D+01 0.102039 0.234953 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.264319D+05 4.422128 10.182327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019608 -0.000077112 -0.000011452 2 6 -0.000019712 0.000077129 0.000011458 3 6 0.000015316 -0.000095031 -0.000022539 4 6 0.000015234 0.000094997 0.000022514 5 1 0.000010016 -0.000003677 0.000003595 6 1 0.000010056 0.000003664 -0.000003634 7 1 0.000009919 -0.000001120 0.000011602 8 1 -0.000015547 -0.000000132 -0.000010570 9 1 0.000009905 0.000001115 -0.000011578 10 1 -0.000015579 0.000000166 0.000010605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095031 RMS 0.000033615 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000020( 1) -0.000077( 11) -0.000011( 21) 2 C -0.000020( 2) 0.000077( 12) 0.000011( 22) 3 C 0.000015( 3) -0.000095( 13) -0.000023( 23) 4 C 0.000015( 4) 0.000095( 14) 0.000023( 24) 5 H 0.000010( 5) -0.000004( 15) 0.000004( 25) 6 H 0.000010( 6) 0.000004( 16) -0.000004( 26) 7 H 0.000010( 7) -0.000001( 17) 0.000012( 27) 8 H -0.000016( 8) 0.000000( 18) -0.000011( 28) 9 H 0.000010( 9) 0.000001( 19) -0.000012( 29) 10 H -0.000016( 10) 0.000000( 20) 0.000011( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000095031 RMS 0.000033615 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 --- 0.00646 0.02183 0.03404 0.04172 0.04357 Eigenvalues --- 0.04776 0.05165 0.09064 0.09887 0.10817 Eigenvalues --- 0.11705 0.18219 0.20605 0.21627 0.23067 Eigenvalues --- 0.35111 0.35179 0.60550 0.69249 0.74216 Eigenvalues --- 0.85236 0.85640 0.89970 1.50079 Angle between quadratic step and forces= 71.52 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.53961 -0.00002 0.00000 -0.00003 -0.00003 -1.53963 Y1 0.00065 -0.00008 0.00000 -0.00064 -0.00064 0.00001 Z1 -1.26647 -0.00001 0.00000 -0.00001 -0.00001 -1.26648 X2 -1.53957 -0.00002 0.00000 -0.00003 -0.00003 -1.53960 Y2 -0.00069 0.00008 0.00000 0.00064 0.00064 -0.00005 Z2 1.26651 0.00001 0.00000 0.00001 0.00001 1.26652 X3 1.32200 0.00002 0.00000 0.00002 0.00002 1.32202 Y3 0.00031 -0.00010 0.00000 -0.00033 -0.00033 -0.00002 Z3 1.48577 -0.00002 0.00000 -0.00005 -0.00005 1.48572 X4 1.32196 0.00002 0.00000 0.00002 0.00002 1.32198 Y4 -0.00027 0.00009 0.00000 0.00033 0.00033 0.00005 Z4 -1.48581 0.00002 0.00000 0.00005 0.00005 -1.48576 X5 -3.02664 0.00001 0.00000 0.00008 0.00007 -3.02656 Y5 0.00117 0.00000 0.00000 -0.00114 -0.00114 0.00003 Z5 -2.68414 0.00000 0.00000 -0.00007 -0.00007 -2.68421 X6 -3.02656 0.00001 0.00000 0.00008 0.00007 -3.02649 Y6 -0.00125 0.00000 0.00000 0.00114 0.00114 -0.00010 Z6 2.68422 0.00000 0.00000 0.00007 0.00007 2.68429 X7 2.16657 0.00001 0.00000 -0.00042 -0.00043 2.16615 Y7 -1.68107 0.00000 0.00000 -0.00066 -0.00066 -1.68173 Z7 2.35624 0.00001 0.00000 -0.00024 -0.00024 2.35600 X8 2.16574 -0.00002 0.00000 0.00036 0.00036 2.16610 Y8 1.68232 0.00000 0.00000 -0.00065 -0.00065 1.68167 Z8 2.35586 -0.00001 0.00000 0.00022 0.00022 2.35608 X9 2.16647 0.00001 0.00000 -0.00042 -0.00043 2.16604 Y9 1.68112 0.00000 0.00000 0.00066 0.00066 1.68178 Z9 -2.35630 -0.00001 0.00000 0.00024 0.00024 -2.35606 X10 2.16572 -0.00002 0.00000 0.00036 0.00036 2.16608 Y10 -1.68226 0.00000 0.00000 0.00065 0.00065 -1.68162 Z10 -2.35592 0.00001 0.00000 -0.00022 -0.00022 -2.35614 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001142 0.001800 YES RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-7.262651D-08 Optimization completed. -- Stationary point found. 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R. BROWNING Job cpu time: 0 days 0 hours 19 minutes 11.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 19:15:58 2010.