Entering Gaussian System, Link 0=g03 Input=a0008.gjf Output=a0008.log Initial command: l1.exe .\gxx.inp a0008.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2072. 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 10-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; ---------------------------- 3-Chloropropene(CH2=CHCH2Cl) ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.04087 -0.61275 0.25242 H 1.07954 -0.76429 1.32976 C 2.16509 -0.47795 -0.45191 H 2.15107 -0.31545 -1.52754 H 3.14223 -0.52885 0.01983 C -0.32043 -0.58693 -0.35835 Cl -1.32408 0.80085 0.29937 H -0.28126 -0.45432 -1.4408 H -0.8954 -1.48578 -0.12346 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 1.040868 -0.612746 0.252418 2 1 0 1.079535 -0.764291 1.329756 3 6 0 2.165093 -0.477950 -0.451914 4 1 0 2.151067 -0.315450 -1.527543 5 1 0 3.142230 -0.528847 0.019830 6 6 0 -0.320430 -0.586930 -0.358345 7 17 0 -1.324079 0.800850 0.299368 8 1 0 -0.281263 -0.454323 -1.440799 9 1 0 -0.895403 -1.485778 -0.123456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088631 0.000000 3 C 1.333467 2.105890 0.000000 4 H 2.118770 3.084444 1.087925 0.000000 5 H 2.115859 2.454801 1.086245 1.849947 0.000000 6 C 1.492257 2.200237 2.489670 2.747548 3.483734 7 Cl 2.755618 3.047741 3.791316 4.081711 4.668420 8 H 2.154092 3.102229 2.638771 2.437835 3.722807 9 H 2.156991 2.555925 3.238864 3.552760 4.151955 6 7 8 9 6 C 0.000000 7 Cl 1.834620 0.000000 8 H 1.091250 2.385604 0.000000 9 H 1.092564 2.364574 1.782263 0.000000 Stoichiometry C3H5Cl Framework group C1[X(C3H5Cl)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141203 -0.121195 0.453371 2 1 0 -1.068413 -0.692228 1.377353 3 6 0 -2.232276 -0.204843 -0.308664 4 1 0 -2.323468 0.348273 -1.241041 5 1 0 -3.077276 -0.826629 -0.027087 6 6 0 0.026656 0.747807 0.125088 7 17 0 1.553625 -0.241724 -0.109485 8 1 0 -0.125334 1.305858 -0.800279 9 1 0 0.263807 1.443414 0.933534 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3844221 2.7418405 2.6600965 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.156561041159 -0.229026048235 0.856747693917 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.156561041159 -0.229026048235 0.856747693917 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.156561041159 -0.229026048235 0.856747693917 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.156561041159 -0.229026048235 0.856747693917 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -2.019007925364 -1.308120548018 2.602819470346 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -2.019007925364 -1.308120548018 2.602819470346 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -4.218390135381 -0.387097477277 -0.583290866402 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 8 SP 3 bf 19 - 22 -4.218390135381 -0.387097477277 -0.583290866402 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 9 SP 1 bf 23 - 26 -4.218390135381 -0.387097477277 -0.583290866402 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -4.218390135381 -0.387097477277 -0.583290866402 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -4.390719071075 0.658140943640 -2.345228061983 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -4.390719071075 0.658140943640 -2.345228061983 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -5.815209478874 -1.562102498337 -0.051187701335 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -5.815209478874 -1.562102498337 -0.051187701335 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 0.050372315932 1.413151072487 0.236382006612 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 C6 Shell 16 SP 3 bf 38 - 41 0.050372315932 1.413151072487 0.236382006612 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 C6 Shell 17 SP 1 bf 42 - 45 0.050372315932 1.413151072487 0.236382006612 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 0.050372315932 1.413151072487 0.236382006612 0.8000000000D+00 0.1000000000D+01 Atom Cl7 Shell 19 S 6 bf 52 - 52 2.935925498332 -0.456791517095 -0.206897235746 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl7 Shell 20 SP 6 bf 53 - 56 2.935925498332 -0.456791517095 -0.206897235746 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl7 Shell 21 SP 3 bf 57 - 60 2.935925498332 -0.456791517095 -0.206897235746 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl7 Shell 22 SP 1 bf 61 - 64 2.935925498332 -0.456791517095 -0.206897235746 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl7 Shell 23 D 1 bf 65 - 70 2.935925498332 -0.456791517095 -0.206897235746 0.7500000000D+00 0.1000000000D+01 Atom H8 Shell 24 S 3 bf 71 - 71 -0.236846265722 2.467714905156 -1.512308030821 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 25 S 1 bf 72 - 72 -0.236846265722 2.467714905156 -1.512308030821 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 26 S 3 bf 73 - 73 0.498522433043 2.727657706328 1.764124326711 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 27 S 1 bf 74 - 74 0.498522433043 2.727657706328 1.764124326711 0.1612777588D+00 0.1000000000D+01 There are 74 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. 74 basis functions, 156 primitive gaussians, 74 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 142.3110035192 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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= 4598220. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -577.501370861 A.U. after 13 cycles Convg = 0.7412D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 74 NOA= 20 NOB= 20 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 4283105. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 12 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.64D-15 Conv= 1.00D-12. Inverted reduced A of dimension 150 with in-core refinement. Isotropic polarizability for W= 0.000000 41.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52995 -10.25297 -10.20826 -10.19921 -9.44636 Alpha occ. eigenvalues -- -7.21036 -7.20053 -7.20033 -0.85394 -0.78028 Alpha occ. eigenvalues -- -0.67666 -0.57515 -0.49153 -0.45355 -0.43224 Alpha occ. eigenvalues -- -0.39937 -0.37464 -0.29932 -0.29293 -0.27382 Alpha virt. eigenvalues -- -0.01677 0.04684 0.10843 0.11583 0.13669 Alpha virt. eigenvalues -- 0.15871 0.17781 0.26508 0.35007 0.40084 Alpha virt. eigenvalues -- 0.44896 0.45513 0.46659 0.50301 0.52582 Alpha virt. eigenvalues -- 0.53490 0.59039 0.61860 0.64684 0.66422 Alpha virt. eigenvalues -- 0.69300 0.79049 0.82936 0.84311 0.86333 Alpha virt. eigenvalues -- 0.87691 0.90293 0.92324 0.94128 0.96512 Alpha virt. eigenvalues -- 1.04425 1.12756 1.13540 1.26923 1.35627 Alpha virt. eigenvalues -- 1.40102 1.52169 1.70120 1.74169 1.85560 Alpha virt. eigenvalues -- 1.95174 1.99841 2.04775 2.18900 2.22854 Alpha virt. eigenvalues -- 2.31053 2.42095 2.47716 2.74610 2.83312 Alpha virt. eigenvalues -- 4.07524 4.14850 4.29950 4.37296 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.52995 -10.25297 -10.20826 -10.19921 -9.44636 1 1 C 1S 0.00000 0.00298 0.99161 -0.04847 -0.00011 2 2S 0.00003 -0.00008 0.04936 -0.00292 -0.00058 3 2PX -0.00001 -0.00012 0.00019 0.00034 -0.00016 4 2PY 0.00000 -0.00016 0.00017 0.00000 0.00004 5 2PZ 0.00000 0.00008 -0.00016 0.00027 0.00013 6 3S -0.00013 0.00391 -0.01508 0.00511 0.00320 7 3PX -0.00009 0.00246 0.00004 -0.00183 0.00237 8 3PY -0.00006 0.00159 -0.00114 -0.00017 0.00111 9 3PZ 0.00006 -0.00048 0.00184 -0.00123 -0.00113 10 4XX -0.00003 -0.00031 -0.00912 0.00016 -0.00002 11 4YY 0.00000 -0.00025 -0.00946 0.00029 -0.00015 12 4ZZ -0.00001 -0.00013 -0.00929 0.00023 -0.00019 13 4XY 0.00000 -0.00014 0.00011 -0.00006 0.00007 14 4XZ 0.00000 0.00005 0.00022 -0.00007 -0.00007 15 4YZ 0.00000 0.00001 -0.00007 0.00004 -0.00007 16 2 H 1S 0.00001 -0.00011 -0.00035 -0.00004 -0.00020 17 2S -0.00006 0.00020 0.00159 -0.00006 0.00065 18 3 C 1S 0.00000 -0.00005 0.04797 0.99155 0.00000 19 2S 0.00000 -0.00019 0.00180 0.04924 0.00001 20 2PX 0.00001 -0.00008 -0.00032 0.00005 -0.00001 21 2PY 0.00000 -0.00004 -0.00003 0.00004 0.00002 22 2PZ 0.00000 0.00001 -0.00020 0.00005 -0.00003 23 3S -0.00002 0.00077 0.00483 -0.01344 0.00012 24 3PX 0.00000 0.00035 0.00215 -0.00095 -0.00048 25 3PY 0.00001 -0.00014 0.00065 -0.00010 -0.00047 26 3PZ -0.00001 0.00045 0.00068 -0.00066 0.00080 27 4XX 0.00001 0.00000 -0.00069 -0.00931 -0.00005 28 4YY 0.00001 -0.00008 -0.00063 -0.00964 -0.00002 29 4ZZ 0.00001 0.00002 -0.00071 -0.00944 0.00004 30 4XY 0.00000 0.00002 -0.00001 0.00013 0.00001 31 4XZ 0.00000 0.00007 -0.00008 0.00023 0.00004 32 4YZ 0.00000 -0.00006 0.00003 -0.00013 0.00000 33 4 H 1S 0.00000 -0.00002 -0.00017 -0.00032 0.00010 34 2S 0.00001 0.00007 -0.00028 0.00218 0.00034 35 5 H 1S 0.00000 -0.00005 -0.00004 -0.00033 -0.00008 36 2S 0.00000 0.00014 0.00034 0.00216 -0.00032 37 6 C 1S -0.00001 0.99303 -0.00318 0.00015 0.00002 38 2S 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0.00000 0.00000 0.00000 66 5YY 0.00000 -0.01102 0.00000 0.00000 0.00000 67 5ZZ 0.00000 -0.01462 0.00000 0.00000 0.00000 68 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 8 H 1S 0.00000 -0.00013 -0.00032 -0.00036 -0.00020 72 2S 0.00009 -0.00120 -0.00414 -0.00486 -0.00356 73 9 H 1S 0.00000 -0.00016 -0.00009 -0.00056 -0.00032 74 2S 0.00014 -0.00169 -0.00102 -0.00792 -0.00549 61 62 63 64 65 61 4S 0.26723 62 4PX 0.00000 0.16270 63 4PY 0.00000 0.00000 0.25364 64 4PZ 0.00000 0.00000 0.00000 0.33148 65 5XX -0.00662 0.00000 0.00000 0.00000 0.00397 66 5YY -0.00379 0.00000 0.00000 0.00000 0.00009 67 5ZZ -0.00187 0.00000 0.00000 0.00000 -0.00014 68 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 8 H 1S -0.00037 -0.00194 -0.00309 -0.00212 0.00000 72 2S 0.00206 -0.00482 -0.00909 -0.00877 -0.00029 73 9 H 1S -0.00069 -0.00010 -0.00490 -0.00316 -0.00001 74 2S 0.00098 0.00131 -0.01586 -0.01254 -0.00045 66 67 68 69 70 66 5YY 0.00159 67 5ZZ 0.00024 0.00145 68 5XY 0.00000 0.00000 0.00327 69 5XZ 0.00000 0.00000 0.00000 0.00098 70 5YZ 0.00000 0.00000 0.00000 0.00000 0.00054 71 8 H 1S 0.00001 0.00000 0.00001 0.00002 0.00001 72 2S 0.00011 0.00002 -0.00006 0.00011 0.00008 73 9 H 1S 0.00002 0.00000 0.00001 0.00002 0.00002 74 2S 0.00020 0.00013 -0.00009 0.00007 0.00011 71 72 73 74 71 8 H 1S 0.21408 72 2S 0.09992 0.12940 73 9 H 1S -0.00048 -0.00659 0.21388 74 2S -0.00675 -0.01855 0.10169 0.13373 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.71280 3 2PX 0.71503 4 2PY 0.63172 5 2PZ 0.70779 6 3S 0.49222 7 3PX 0.18980 8 3PY 0.31459 9 3PZ 0.26320 10 4XX -0.00308 11 4YY -0.01371 12 4ZZ 0.00214 13 4XY 0.00815 14 4XZ 0.00704 15 4YZ 0.00754 16 2 H 1S 0.52966 17 2S 0.31829 18 3 C 1S 1.99172 19 2S 0.70591 20 2PX 0.73194 21 2PY 0.62370 22 2PZ 0.69720 23 3S 0.58711 24 3PX 0.28509 25 3PY 0.38826 26 3PZ 0.30140 27 4XX 0.00274 28 4YY -0.01230 29 4ZZ 0.00127 30 4XY 0.00753 31 4XZ 0.00580 32 4YZ 0.00608 33 4 H 1S 0.52808 34 2S 0.32382 35 5 H 1S 0.52792 36 2S 0.31726 37 6 C 1S 1.99208 38 2S 0.69059 39 2PX 0.60500 40 2PY 0.67827 41 2PZ 0.75925 42 3S 0.68851 43 3PX 0.27376 44 3PY 0.31367 45 3PZ 0.36776 46 4XX 0.00015 47 4YY -0.00093 48 4ZZ 0.00622 49 4XY 0.01110 50 4XZ 0.00595 51 4YZ 0.01323 52 7 Cl 1S 1.99865 53 2S 1.98791 54 2PX 1.98964 55 2PY 1.99136 56 2PZ 1.99245 57 3S 1.46430 58 3PX 1.06629 59 3PY 1.21161 60 3PZ 1.31190 61 4S 0.53966 62 4PX 0.37662 63 4PY 0.53621 64 4PZ 0.65503 65 5XX -0.00070 66 5YY -0.01498 67 5ZZ -0.02139 68 5XY 0.00954 69 5XZ 0.00282 70 5YZ 0.00159 71 8 H 1S 0.52717 72 2S 0.27657 73 9 H 1S 0.52560 74 2S 0.27203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.797166 0.374061 0.676331 -0.035520 -0.026248 0.371718 2 H 0.374061 0.568338 -0.041186 0.005444 -0.007215 -0.056163 3 C 0.676331 -0.041186 4.985053 0.370322 0.369585 -0.034030 4 H -0.035520 0.005444 0.370322 0.556732 -0.040239 -0.012025 5 H -0.026248 -0.007215 0.369585 -0.040239 0.544714 0.004980 6 C 0.371718 -0.056163 -0.034030 -0.012025 0.004980 5.178236 7 Cl -0.060459 0.002081 0.000534 0.000237 -0.000231 0.222162 8 H -0.037599 0.004722 -0.004228 0.006782 0.000031 0.365557 9 H -0.032393 -0.002137 0.001063 0.000161 -0.000197 0.364193 7 8 9 1 C -0.060459 -0.037599 -0.032393 2 H 0.002081 0.004722 -0.002137 3 C 0.000534 -0.004228 0.001063 4 H 0.000237 0.006782 0.000161 5 H -0.000231 0.000031 -0.000197 6 C 0.222162 0.365557 0.364193 7 Cl 17.028334 -0.042480 -0.051679 8 H -0.042480 0.543317 -0.032370 9 H -0.051679 -0.032370 0.550984 Mulliken atomic charges: 1 1 C -0.027058 2 H 0.152056 3 C -0.323444 4 H 0.148108 5 H 0.154820 6 C -0.404627 7 Cl -0.098498 8 H 0.196267 9 H 0.202375 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.124999 2 H 0.000000 3 C -0.020516 4 H 0.000000 5 H 0.000000 6 C -0.005985 7 Cl -0.098498 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.038110 2 H 0.016751 3 C -0.058959 4 H 0.025985 5 H 0.036349 6 C 0.479560 7 Cl -0.392887 8 H -0.027435 9 H -0.041254 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021359 2 H 0.000000 3 C 0.003375 4 H 0.000000 5 H 0.000000 6 C 0.410872 7 Cl -0.392887 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 468.5066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0149 Y= 1.0423 Z= 0.3110 Tot= 2.2897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3633 YY= -30.9097 ZZ= -30.5639 XY= 1.0750 XZ= 0.7606 YZ= -0.8803 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0843 YY= 0.3693 ZZ= 0.7151 XY= 1.0750 XZ= 0.7606 YZ= -0.8803 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8572 YYY= 1.4163 ZZZ= 0.2689 XYY= 2.6619 XXY= -5.1605 XXZ= -2.3450 XZZ= 0.3260 YZZ= 0.9759 YYZ= 0.5951 XYZ= 2.3409 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -460.0436 YYYY= -77.3711 ZZZZ= -62.4550 XXXY= 5.6276 XXXZ= 3.2250 YYYX= -0.6336 YYYZ= -0.2198 ZZZX= 0.8856 ZZZY= -2.0245 XXYY= -91.4133 XXZZ= -90.9877 YYZZ= -21.8347 XXYZ= -2.6914 YYXZ= -0.5267 ZZXY= -0.1792 N-N= 1.423110035192D+02 E-N=-1.649526653645D+03 KE= 5.749005275630D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.52995 136.90711 2 (A)--O -10.25297 15.88600 3 (A)--O -10.20826 15.88002 4 (A)--O -10.19921 15.87985 5 (A)--O -9.44636 21.54798 6 (A)--O -7.21036 20.53610 7 (A)--O -7.20053 20.55433 8 (A)--O -7.20033 20.55507 9 (A)--O -0.85394 2.19226 10 (A)--O -0.78028 2.02012 11 (A)--O -0.67666 1.87666 12 (A)--O -0.57515 1.27614 13 (A)--O -0.49153 1.05175 14 (A)--O -0.45355 1.19250 15 (A)--O -0.43224 1.44125 16 (A)--O -0.39937 1.70902 17 (A)--O -0.37464 1.20213 18 (A)--O -0.29932 2.11571 19 (A)--O -0.29293 2.27086 20 (A)--O -0.27382 1.35540 21 (A)--V -0.01677 1.72789 22 (A)--V 0.04684 1.70280 23 (A)--V 0.10843 0.97241 24 (A)--V 0.11583 0.96672 25 (A)--V 0.13669 1.03310 26 (A)--V 0.15871 1.03033 27 (A)--V 0.17781 1.33985 28 (A)--V 0.26508 1.32448 29 (A)--V 0.35007 1.24306 30 (A)--V 0.40084 2.34415 31 (A)--V 0.44896 2.34158 32 (A)--V 0.45513 2.41098 33 (A)--V 0.46659 2.56767 34 (A)--V 0.50301 1.90944 35 (A)--V 0.52582 2.04879 36 (A)--V 0.53490 2.04375 37 (A)--V 0.59039 2.15053 38 (A)--V 0.61860 1.98475 39 (A)--V 0.64684 2.25796 40 (A)--V 0.66422 2.20861 41 (A)--V 0.69300 2.19981 42 (A)--V 0.79049 2.54645 43 (A)--V 0.82936 2.60766 44 (A)--V 0.84311 2.67809 45 (A)--V 0.86333 2.58785 46 (A)--V 0.87691 2.66279 47 (A)--V 0.90293 2.63011 48 (A)--V 0.92324 2.55915 49 (A)--V 0.94128 2.72135 50 (A)--V 0.96512 2.58700 51 (A)--V 1.04425 2.87515 52 (A)--V 1.12756 2.30888 53 (A)--V 1.13540 2.58955 54 (A)--V 1.26923 2.43103 55 (A)--V 1.35627 2.39370 56 (A)--V 1.40102 2.63118 57 (A)--V 1.52169 2.70010 58 (A)--V 1.70120 2.88277 59 (A)--V 1.74169 3.00649 60 (A)--V 1.85560 3.31941 61 (A)--V 1.95174 3.30199 62 (A)--V 1.99841 3.32048 63 (A)--V 2.04775 3.44302 64 (A)--V 2.18900 3.61576 65 (A)--V 2.22854 3.68997 66 (A)--V 2.31053 3.77187 67 (A)--V 2.42095 3.69436 68 (A)--V 2.47716 3.98303 69 (A)--V 2.74610 4.79069 70 (A)--V 2.83312 4.51637 71 (A)--V 4.07524 10.54752 72 (A)--V 4.14850 10.81582 73 (A)--V 4.29950 13.64912 74 (A)--V 4.37296 10.33939 Total kinetic energy from orbitals= 5.749005275630D+02 Exact polarizability: 59.844 0.621 30.640 5.664 -2.616 33.447 Approx polarizability: 83.183 -1.764 42.323 11.702 -2.823 48.636 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002234 0.000012723 -0.000001031 2 1 -0.000003697 0.000003988 -0.000000645 3 6 0.000012003 0.000002483 0.000003324 4 1 -0.000000172 0.000011435 0.000003761 5 1 -0.000003141 0.000007598 0.000005293 6 6 -0.000013360 -0.000006845 0.000000106 7 17 0.000005164 -0.000017758 -0.000014416 8 1 0.000007746 -0.000004442 0.000002985 9 1 -0.000006779 -0.000009182 0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017758 RMS 0.000007684 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000002( 1) 0.000013( 10) -0.000001( 19) 2 H -0.000004( 2) 0.000004( 11) -0.000001( 20) 3 C 0.000012( 3) 0.000002( 12) 0.000003( 21) 4 H 0.000000( 4) 0.000011( 13) 0.000004( 22) 5 H -0.000003( 5) 0.000008( 14) 0.000005( 23) 6 C -0.000013( 6) -0.000007( 15) 0.000000( 24) 7 Cl 0.000005( 7) -0.000018( 16) -0.000014( 25) 8 H 0.000008( 8) -0.000004( 17) 0.000003( 26) 9 H -0.000007( 9) -0.000009( 18) 0.000001( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000017758 RMS 0.000007684 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. 74 basis functions, 156 primitive gaussians, 74 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 142.3110035192 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 142.3110035192 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= 4598169. SCF Done: E(RB+HF-LYP) = -577.502975709 A.U. after 10 cycles Convg = 0.2934D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 74 NOA= 20 NOB= 20 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 4282107. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 41.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53208 -10.25283 -10.20412 -10.19464 -9.44855 Alpha occ. eigenvalues -- -7.21245 -7.20277 -7.20258 -0.85454 -0.77787 Alpha occ. eigenvalues -- -0.67514 -0.57176 -0.48877 -0.45073 -0.43163 Alpha occ. eigenvalues -- -0.39860 -0.37074 -0.30099 -0.29536 -0.27048 Alpha virt. eigenvalues -- -0.01454 0.04752 0.11075 0.11935 0.14052 Alpha virt. eigenvalues -- 0.16107 0.18301 0.26806 0.35490 0.39721 Alpha virt. eigenvalues -- 0.44792 0.45382 0.46377 0.50421 0.52670 Alpha virt. eigenvalues -- 0.53835 0.59278 0.62033 0.65037 0.66898 Alpha virt. eigenvalues -- 0.69433 0.79164 0.83123 0.84659 0.86372 Alpha virt. eigenvalues -- 0.87896 0.90252 0.92340 0.94537 0.96403 Alpha virt. eigenvalues -- 1.04455 1.13168 1.13494 1.27239 1.35684 Alpha virt. eigenvalues -- 1.40396 1.52504 1.70504 1.74320 1.85835 Alpha virt. eigenvalues -- 1.95544 2.00043 2.05089 2.19256 2.23031 Alpha virt. eigenvalues -- 2.31224 2.42483 2.48023 2.75006 2.83672 Alpha virt. eigenvalues -- 4.07783 4.15113 4.29860 4.37531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.800120 0.374299 0.675934 -0.036657 -0.026171 0.372380 2 H 0.374299 0.568108 -0.039837 0.005402 -0.007141 -0.057384 3 C 0.675934 -0.039837 4.979124 0.371163 0.371045 -0.034149 4 H -0.036657 0.005402 0.371163 0.552827 -0.038819 -0.012115 5 H -0.026171 -0.007141 0.371045 -0.038819 0.532789 0.004954 6 C 0.372380 -0.057384 -0.034149 -0.012115 0.004954 5.180250 7 Cl -0.061426 0.002106 0.000439 0.000239 -0.000226 0.218708 8 H -0.036793 0.004695 -0.003986 0.006766 0.000021 0.365506 9 H -0.032339 -0.002037 0.001007 0.000163 -0.000193 0.364459 7 8 9 1 C -0.061426 -0.036793 -0.032339 2 H 0.002106 0.004695 -0.002037 3 C 0.000439 -0.003986 0.001007 4 H 0.000239 0.006766 0.000163 5 H -0.000226 0.000021 -0.000193 6 C 0.218708 0.365506 0.364459 7 Cl 17.046877 -0.042526 -0.052480 8 H -0.042526 0.541399 -0.032178 9 H -0.052480 -0.032178 0.552850 Mulliken atomic charges: 1 1 C -0.029346 2 H 0.151789 3 C -0.320739 4 H 0.151031 5 H 0.163741 6 C -0.402610 7 Cl -0.111711 8 H 0.197097 9 H 0.200749 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.122442 2 H 0.000000 3 C -0.005967 4 H 0.000000 5 H 0.000000 6 C -0.004764 7 Cl -0.111711 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.052564 2 H 0.016840 3 C -0.049492 4 H 0.028695 5 H 0.044521 6 C 0.496063 7 Cl -0.413122 8 H -0.026626 9 H -0.044315 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035724 2 H 0.000000 3 C 0.023724 4 H 0.000000 5 H 0.000000 6 C 0.425122 7 Cl -0.413122 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 468.3083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3023 Y= 1.0393 Z= 0.2839 Tot= 2.5419 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1028 YY= -30.9049 ZZ= -30.5624 XY= 1.1598 XZ= 0.8316 YZ= -0.8883 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9127 YY= 0.2851 ZZ= 0.6276 XY= 1.1598 XZ= 0.8316 YZ= -0.8883 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2633 YYY= 1.3877 ZZZ= 0.1946 XYY= 2.3900 XXY= -5.2984 XXZ= -2.4458 XZZ= 0.1281 YZZ= 0.9659 YYZ= 0.5669 XYZ= 2.3305 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -456.1445 YYYY= -77.3695 ZZZZ= -62.4343 XXXY= 6.6022 XXXZ= 3.7058 YYYX= -0.4725 YYYZ= -0.2459 ZZZX= 1.0540 ZZZY= -2.0521 XXYY= -91.1125 XXZZ= -90.7788 YYZZ= -21.8356 XXYZ= -2.7176 YYXZ= -0.4820 ZZXY= -0.1407 N-N= 1.423110035192D+02 E-N=-1.649560664303D+03 KE= 5.749019991116D+02 Exact polarizability: 59.828 0.613 30.625 5.660 -2.593 33.425 Approx polarizability: 83.131 -1.693 42.284 11.718 -2.797 48.596 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140215 -0.000208944 0.000030554 2 1 -0.000067842 0.000101626 0.000037320 3 6 0.000139691 -0.000136274 -0.000178553 4 1 -0.000111610 0.000002397 0.000033714 5 1 0.000029579 0.000210840 0.000009066 6 6 -0.001786130 0.000564270 0.000302511 7 17 0.001385130 -0.000404246 -0.000192942 8 1 0.000079443 -0.000087475 -0.000025185 9 1 0.000191524 -0.000042194 -0.000016485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786130 RMS 0.000470708 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. 74 basis functions, 156 primitive gaussians, 74 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 142.3110035192 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 142.3110035192 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= 4598169. SCF Done: E(RB+HF-LYP) = -577.499979726 A.U. after 10 cycles Convg = 0.2953D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 74 NOA= 20 NOB= 20 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 4282107. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 41.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.52786 -10.25312 -10.21242 -10.20381 -9.44419 Alpha occ. eigenvalues -- -7.20829 -7.19831 -7.19810 -0.85349 -0.78266 Alpha occ. eigenvalues -- -0.67818 -0.57855 -0.49446 -0.45642 -0.43302 Alpha occ. eigenvalues -- -0.39988 -0.37852 -0.29796 -0.29049 -0.27682 Alpha virt. eigenvalues -- -0.01923 0.04630 0.10559 0.11180 0.13336 Alpha virt. eigenvalues -- 0.15664 0.17270 0.26217 0.34515 0.40429 Alpha virt. eigenvalues -- 0.44949 0.45670 0.46934 0.50194 0.52510 Alpha virt. eigenvalues -- 0.53147 0.58799 0.61690 0.64337 0.65931 Alpha virt. eigenvalues -- 0.69192 0.78931 0.82622 0.84069 0.86247 Alpha virt. eigenvalues -- 0.87508 0.90342 0.92230 0.93820 0.96631 Alpha virt. eigenvalues -- 1.04387 1.12348 1.13588 1.26608 1.35571 Alpha virt. eigenvalues -- 1.39806 1.51834 1.69735 1.74016 1.85283 Alpha virt. eigenvalues -- 1.94800 1.99640 2.04457 2.18544 2.22678 Alpha virt. eigenvalues -- 2.30884 2.41707 2.47409 2.74213 2.82952 Alpha virt. eigenvalues -- 4.07250 4.14594 4.30035 4.37070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.794613 0.373813 0.676423 -0.034372 -0.026315 0.370930 2 H 0.373813 0.568584 -0.042548 0.005488 -0.007290 -0.054951 3 C 0.676423 -0.042548 4.991447 0.369463 0.367922 -0.033909 4 H -0.034372 0.005488 0.369463 0.560662 -0.041693 -0.011934 5 H -0.026315 -0.007290 0.367922 -0.041693 0.556957 0.005006 6 C 0.370930 -0.054951 -0.033909 -0.011934 0.005006 5.176820 7 Cl -0.059514 0.002060 0.000629 0.000234 -0.000236 0.225297 8 H -0.038409 0.004751 -0.004465 0.006801 0.000041 0.365579 9 H -0.032440 -0.002240 0.001120 0.000158 -0.000202 0.363898 7 8 9 1 C -0.059514 -0.038409 -0.032440 2 H 0.002060 0.004751 -0.002240 3 C 0.000629 -0.004465 0.001120 4 H 0.000234 0.006801 0.000158 5 H -0.000236 0.000041 -0.000202 6 C 0.225297 0.365579 0.363898 7 Cl 17.010115 -0.042431 -0.050905 8 H -0.042431 0.545260 -0.032572 9 H -0.050905 -0.032572 0.549166 Mulliken atomic charges: 1 1 C -0.024729 2 H 0.152334 3 C -0.326082 4 H 0.145192 5 H 0.145809 6 C -0.406735 7 Cl -0.085249 8 H 0.195444 9 H 0.204016 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.127605 2 H 0.000000 3 C -0.035081 4 H 0.000000 5 H 0.000000 6 C -0.007275 7 Cl -0.085249 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.023704 2 H 0.016697 3 C -0.068330 4 H 0.023300 5 H 0.028138 6 C 0.463125 7 Cl -0.372893 8 H -0.028190 9 H -0.038142 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007007 2 H 0.000000 3 C -0.016893 4 H 0.000000 5 H 0.000000 6 C 0.396793 7 Cl -0.372893 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 468.7076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7273 Y= 1.0453 Z= 0.3383 Tot= 2.0471 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6265 YY= -30.9151 ZZ= -30.5656 XY= 0.9902 XZ= 0.6894 YZ= -0.8724 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2574 YY= 0.4540 ZZ= 0.8035 XY= 0.9902 XZ= 0.6894 YZ= -0.8724 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5558 YYY= 1.4453 ZZZ= 0.3435 XYY= 2.9347 XXY= -5.0191 XXZ= -2.2438 XZZ= 0.5241 YZZ= 0.9859 YYZ= 0.6235 XYZ= 2.3511 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -463.9967 YYYY= -77.3755 ZZZZ= -62.4764 XXXY= 4.6455 XXXZ= 2.7436 YYYX= -0.7957 YYYZ= -0.1937 ZZZX= 0.7166 ZZZY= -1.9971 XXYY= -91.7215 XXZZ= -91.1990 YYZZ= -21.8346 XXYZ= -2.6656 YYXZ= -0.5714 ZZXY= -0.2181 N-N= 1.423110035192D+02 E-N=-1.649492289305D+03 KE= 5.748990211649D+02 Exact polarizability: 59.888 0.633 30.655 5.666 -2.638 33.466 Approx polarizability: 83.290 -1.827 42.366 11.679 -2.850 48.673 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071924 0.000202380 -0.000039486 2 1 0.000078666 -0.000101903 -0.000038252 3 6 -0.000192937 0.000133446 0.000158597 4 1 0.000115238 -0.000023399 -0.000047344 5 1 -0.000045437 -0.000237769 -0.000005567 6 6 0.001729770 -0.000531604 -0.000280565 7 17 -0.001338454 0.000416854 0.000186915 8 1 -0.000099753 0.000084753 0.000029617 9 1 -0.000175167 0.000057242 0.000036086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001729770 RMS 0.000456536 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. 74 basis functions, 156 primitive gaussians, 74 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 142.3110035192 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 142.3110035192 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= 4598169. SCF Done: E(RB+HF-LYP) = -577.500650680 A.U. after 9 cycles Convg = 0.5707D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 74 NOA= 20 NOB= 20 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 4282107. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 41.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.52988 -10.25445 -10.20781 -10.19881 -9.44625 Alpha occ. eigenvalues -- -7.21029 -7.20040 -7.20020 -0.85427 -0.78003 Alpha occ. eigenvalues -- -0.67721 -0.57523 -0.49185 -0.45413 -0.43282 Alpha occ. eigenvalues -- -0.39955 -0.37432 -0.29909 -0.29284 -0.27351 Alpha virt. eigenvalues -- -0.01666 0.04646 0.10618 0.11624 0.13553 Alpha virt. eigenvalues -- 0.15693 0.17914 0.26474 0.35038 0.40191 Alpha virt. eigenvalues -- 0.44944 0.45600 0.46651 0.50321 0.52524 Alpha virt. eigenvalues -- 0.53408 0.58987 0.61807 0.64718 0.66454 Alpha virt. eigenvalues -- 0.69270 0.79019 0.82812 0.84289 0.86267 Alpha virt. eigenvalues -- 0.87712 0.90291 0.92288 0.94118 0.96511 Alpha virt. eigenvalues -- 1.04390 1.12854 1.13525 1.26924 1.35518 Alpha virt. eigenvalues -- 1.40096 1.52182 1.70128 1.74104 1.85532 Alpha virt. eigenvalues -- 1.95193 1.99774 2.04756 2.18884 2.22787 Alpha virt. eigenvalues -- 2.30957 2.42118 2.47701 2.74635 2.83322 Alpha virt. eigenvalues -- 4.07512 4.14837 4.29963 4.37263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.797994 0.374781 0.676212 -0.036399 -0.025513 0.371193 2 H 0.374781 0.562105 -0.040235 0.005435 -0.007107 -0.056218 3 C 0.676212 -0.040235 4.984588 0.369778 0.370232 -0.034327 4 H -0.036399 0.005435 0.369778 0.562117 -0.040119 -0.012268 5 H -0.025513 -0.007107 0.370232 -0.040119 0.537896 0.004959 6 C 0.371193 -0.056218 -0.034327 -0.012268 0.004959 5.180569 7 Cl -0.060856 0.001992 0.000551 0.000231 -0.000227 0.224144 8 H -0.037636 0.004736 -0.004298 0.006922 0.000028 0.364268 9 H -0.032782 -0.002152 0.001108 0.000166 -0.000197 0.362811 7 8 9 1 C -0.060856 -0.037636 -0.032782 2 H 0.001992 0.004736 -0.002152 3 C 0.000551 -0.004298 0.001108 4 H 0.000231 0.006922 0.000166 5 H -0.000227 0.000028 -0.000197 6 C 0.224144 0.364268 0.362811 7 Cl 17.021287 -0.042751 -0.052249 8 H -0.042751 0.551223 -0.033642 9 H -0.052249 -0.033642 0.561078 Mulliken atomic charges: 1 1 C -0.026995 2 H 0.156662 3 C -0.323608 4 H 0.144136 5 H 0.160050 6 C -0.405132 7 Cl -0.092122 8 H 0.191151 9 H 0.195859 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.129667 2 H 0.000000 3 C -0.019422 4 H 0.000000 5 H 0.000000 6 C -0.018123 7 Cl -0.092122 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.041932 2 H 0.020399 3 C -0.057845 4 H 0.023108 5 H 0.040675 6 C 0.482740 7 Cl -0.386767 8 H -0.032260 9 H -0.048118 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021533 2 H 0.000000 3 C 0.005938 4 H 0.000000 5 H 0.000000 6 C 0.402362 7 Cl -0.386767 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 468.4516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0178 Y= 0.8950 Z= 0.3236 Tot= 2.2310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2251 YY= -30.9561 ZZ= -30.5817 XY= 1.1221 XZ= 0.7169 YZ= -0.8947 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9708 YY= 0.2982 ZZ= 0.6726 XY= 1.1221 XZ= 0.7169 YZ= -0.8947 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0332 YYY= 1.0588 ZZZ= 0.3378 XYY= 2.6205 XXY= -5.5712 XXZ= -2.2848 XZZ= 0.3385 YZZ= 0.8213 YYZ= 0.5934 XYZ= 2.3327 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.4564 YYYY= -77.6659 ZZZZ= -62.4982 XXXY= 6.1670 XXXZ= 3.0068 YYYX= -0.5658 YYYZ= -0.2841 ZZZX= 0.7255 ZZZY= -2.0778 XXYY= -91.1689 XXZZ= -90.9790 YYZZ= -21.9221 XXYZ= -2.6536 YYXZ= -0.5878 ZZXY= -0.1111 N-N= 1.423110035192D+02 E-N=-1.649521967343D+03 KE= 5.749002703060D+02 Exact polarizability: 59.833 0.605 30.676 5.687 -2.597 33.487 Approx polarizability: 83.247 -1.797 42.373 11.722 -2.805 48.695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174768 0.000194471 0.000196133 2 1 0.000049950 -0.000092952 -0.000161433 3 6 -0.000205273 0.000167216 0.000294707 4 1 0.000078341 -0.000097332 -0.000168223 5 1 0.000160936 -0.000136652 -0.000121700 6 6 0.000434268 -0.000648493 -0.000097423 7 17 -0.000172142 0.000526073 0.000013664 8 1 -0.000153569 0.000017825 -0.000134940 9 1 -0.000017743 0.000069843 0.000179215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648493 RMS 0.000228432 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. 74 basis functions, 156 primitive gaussians, 74 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 142.3110035192 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 142.3110035192 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= 4598169. SCF Done: E(RB+HF-LYP) = -577.502200456 A.U. after 9 cycles Convg = 0.5561D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 74 NOA= 20 NOB= 20 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 4282107. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 41.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53005 -10.25151 -10.20872 -10.19963 -9.44648 Alpha occ. eigenvalues -- -7.21044 -7.20067 -7.20047 -0.85364 -0.78055 Alpha occ. eigenvalues -- -0.67613 -0.57508 -0.49127 -0.45299 -0.43165 Alpha occ. eigenvalues -- -0.39919 -0.37497 -0.29955 -0.29303 -0.27413 Alpha virt. eigenvalues -- -0.01690 0.04717 0.11047 0.11507 0.13818 Alpha virt. eigenvalues -- 0.16062 0.17651 0.26545 0.34975 0.39967 Alpha virt. eigenvalues -- 0.44844 0.45427 0.46673 0.50278 0.52637 Alpha virt. eigenvalues -- 0.53573 0.59086 0.61918 0.64648 0.66393 Alpha virt. eigenvalues -- 0.69330 0.79079 0.83038 0.84342 0.86374 Alpha virt. eigenvalues -- 0.87691 0.90296 0.92363 0.94145 0.96514 Alpha virt. eigenvalues -- 1.04462 1.12657 1.13555 1.26921 1.35735 Alpha virt. eigenvalues -- 1.40108 1.52155 1.70112 1.74233 1.85587 Alpha virt. eigenvalues -- 1.95154 1.99907 2.04792 2.18916 2.22920 Alpha virt. eigenvalues -- 2.31149 2.42072 2.47732 2.74584 2.83301 Alpha virt. eigenvalues -- 4.07534 4.14863 4.29935 4.37330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.796496 0.373293 0.676449 -0.034647 -0.026994 0.372116 2 H 0.373293 0.574653 -0.042155 0.005453 -0.007326 -0.056107 3 C 0.676449 -0.042155 4.985607 0.370827 0.368881 -0.033735 4 H -0.034647 0.005453 0.370827 0.551396 -0.040357 -0.011789 5 H -0.026994 -0.007326 0.368881 -0.040357 0.551621 0.005002 6 C 0.372116 -0.056107 -0.033735 -0.011789 0.005002 5.176275 7 Cl -0.060055 0.002170 0.000517 0.000242 -0.000235 0.220111 8 H -0.037555 0.004708 -0.004161 0.006645 0.000034 0.366766 9 H -0.032008 -0.002123 0.001021 0.000155 -0.000197 0.365457 7 8 9 1 C -0.060055 -0.037555 -0.032008 2 H 0.002170 0.004708 -0.002123 3 C 0.000517 -0.004161 0.001021 4 H 0.000242 0.006645 0.000155 5 H -0.000235 0.000034 -0.000197 6 C 0.220111 0.366766 0.365457 7 Cl 17.035429 -0.042212 -0.051115 8 H -0.042212 0.535541 -0.031125 9 H -0.051115 -0.031125 0.541083 Mulliken atomic charges: 1 1 C -0.027094 2 H 0.147433 3 C -0.323249 4 H 0.152074 5 H 0.149571 6 C -0.404096 7 Cl -0.104851 8 H 0.201358 9 H 0.208853 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.120339 2 H 0.000000 3 C -0.021604 4 H 0.000000 5 H 0.000000 6 C 0.006116 7 Cl -0.104851 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.034271 2 H 0.013102 3 C -0.060034 4 H 0.028874 5 H 0.032023 6 C 0.476361 7 Cl -0.398992 8 H -0.022622 9 H -0.034440 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021169 2 H 0.000000 3 C 0.000863 4 H 0.000000 5 H 0.000000 6 C 0.419298 7 Cl -0.398992 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 468.5629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0119 Y= 1.1894 Z= 0.2984 Tot= 2.3561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5017 YY= -30.8642 ZZ= -30.5468 XY= 1.0278 XZ= 0.8042 YZ= -0.8659 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1975 YY= 0.4400 ZZ= 0.7574 XY= 1.0278 XZ= 0.8042 YZ= -0.8659 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6795 YYY= 1.7726 ZZZ= 0.1996 XYY= 2.7036 XXY= -4.7493 XXZ= -2.4055 XZZ= 0.3139 YZZ= 1.1299 YYZ= 0.5966 XYZ= 2.3487 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -461.6389 YYYY= -77.0818 ZZZZ= -62.4149 XXXY= 5.0860 XXXZ= 3.4436 YYYX= -0.7022 YYYZ= -0.1559 ZZZX= 1.0455 ZZZY= -1.9710 XXYY= -91.6601 XXZZ= -90.9975 YYZZ= -21.7495 XXYZ= -2.7289 YYXZ= -0.4658 ZZXY= -0.2476 N-N= 1.423110035192D+02 E-N=-1.649531020023D+03 KE= 5.749007305904D+02 Exact polarizability: 59.854 0.636 30.603 5.642 -2.633 33.406 Approx polarizability: 83.123 -1.730 42.275 11.682 -2.841 48.578 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180690 -0.000208437 -0.000217372 2 1 -0.000039374 0.000081645 0.000160935 3 6 0.000189932 -0.000186211 -0.000295867 4 1 -0.000069929 0.000084785 0.000157146 5 1 -0.000152846 0.000111455 0.000122270 6 6 -0.000416850 0.000661211 0.000107964 7 17 0.000147603 -0.000504296 -0.000015280 8 1 0.000135031 -0.000007224 0.000136956 9 1 0.000025744 -0.000032928 -0.000156751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661211 RMS 0.000224893 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. 74 basis functions, 156 primitive gaussians, 74 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 142.3110035192 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 142.3110035192 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= 4598169. SCF Done: E(RB+HF-LYP) = -577.501199324 A.U. after 9 cycles Convg = 0.6483D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 74 NOA= 20 NOB= 20 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 4282107. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 41.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.52961 -10.25300 -10.20866 -10.19910 -9.44601 Alpha occ. eigenvalues -- -7.21001 -7.20017 -7.19997 -0.85380 -0.78030 Alpha occ. eigenvalues -- -0.67661 -0.57529 -0.49188 -0.45305 -0.43244 Alpha occ. eigenvalues -- -0.39923 -0.37476 -0.29904 -0.29263 -0.27384 Alpha virt. eigenvalues -- -0.01670 0.04668 0.11003 0.11414 0.13600 Alpha virt. eigenvalues -- 0.15915 0.17678 0.26537 0.35068 0.40149 Alpha virt. eigenvalues -- 0.44928 0.45551 0.46710 0.50259 0.52610 Alpha virt. eigenvalues -- 0.53490 0.58953 0.61872 0.64671 0.66442 Alpha virt. eigenvalues -- 0.69294 0.79021 0.82985 0.84328 0.86303 Alpha virt. eigenvalues -- 0.87529 0.90327 0.92327 0.94229 0.96519 Alpha virt. eigenvalues -- 1.04444 1.12708 1.13545 1.26937 1.35613 Alpha virt. eigenvalues -- 1.40090 1.52160 1.70130 1.74132 1.85542 Alpha virt. eigenvalues -- 1.95169 1.99824 2.04765 2.18918 2.22850 Alpha virt. eigenvalues -- 2.31057 2.42077 2.47697 2.74593 2.83292 Alpha virt. eigenvalues -- 4.07512 4.14872 4.29971 4.37272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.802252 0.372820 0.675576 -0.035058 -0.027287 0.371152 2 H 0.372820 0.579413 -0.041816 0.005442 -0.007340 -0.057162 3 C 0.675576 -0.041816 4.982501 0.371722 0.369584 -0.033448 4 H -0.035058 0.005442 0.371722 0.546102 -0.039426 -0.011774 5 H -0.027287 -0.007340 0.369584 -0.039426 0.546818 0.004988 6 C 0.371152 -0.057162 -0.033448 -0.011774 0.004988 5.177971 7 Cl -0.060700 0.002226 0.000554 0.000232 -0.000232 0.222647 8 H -0.037142 0.004743 -0.004043 0.006591 0.000030 0.366639 9 H -0.033071 -0.002154 0.001065 0.000163 -0.000200 0.363108 7 8 9 1 C -0.060700 -0.037142 -0.033071 2 H 0.002226 0.004743 -0.002154 3 C 0.000554 -0.004043 0.001065 4 H 0.000232 0.006591 0.000163 5 H -0.000232 0.000030 -0.000200 6 C 0.222647 0.366639 0.363108 7 Cl 17.026381 -0.041868 -0.052277 8 H -0.041868 0.534713 -0.032351 9 H -0.052277 -0.032351 0.559981 Mulliken atomic charges: 1 1 C -0.028542 2 H 0.143828 3 C -0.321694 4 H 0.156005 5 H 0.153066 6 C -0.404121 7 Cl -0.096964 8 H 0.202687 9 H 0.195736 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.115285 2 H 0.000000 3 C -0.012623 4 H 0.000000 5 H 0.000000 6 C -0.005699 7 Cl -0.096964 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.039620 2 H 0.010254 3 C -0.056369 4 H 0.032133 5 H 0.035485 6 C 0.479119 7 Cl -0.391435 8 H -0.022417 9 H -0.047151 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.029366 2 H 0.000000 3 C 0.011250 4 H 0.000000 5 H 0.000000 6 C 0.409552 7 Cl -0.391435 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 468.4443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0420 Y= 1.0547 Z= 0.1504 Tot= 2.3033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2511 YY= -30.9254 ZZ= -30.5766 XY= 1.0341 XZ= 0.8718 YZ= -0.9089 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0000 YY= 0.3256 ZZ= 0.6744 XY= 1.0341 XZ= 0.8718 YZ= -0.9089 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1293 YYY= 1.4235 ZZZ= -0.1255 XYY= 2.6437 XXY= -5.1002 XXZ= -2.7818 XZZ= 0.2669 YZZ= 1.0220 YYZ= 0.4132 XYZ= 2.3284 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -459.0729 YYYY= -77.4516 ZZZZ= -62.5390 XXXY= 5.3918 XXXZ= 3.8940 YYYX= -0.7235 YYYZ= -0.3481 ZZZX= 1.2491 ZZZY= -2.0743 XXYY= -91.3652 XXZZ= -90.7356 YYZZ= -21.8863 XXYZ= -2.6798 YYXZ= -0.4429 ZZXY= -0.2842 N-N= 1.423110035192D+02 E-N=-1.649530437567D+03 KE= 5.749006822835D+02 Exact polarizability: 59.840 0.643 30.657 5.644 -2.575 33.449 Approx polarizability: 83.194 -1.753 42.343 11.681 -2.773 48.626 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127142 0.000266249 -0.000101663 2 1 0.000061993 -0.000165649 0.000074399 3 6 -0.000049012 0.000259381 -0.000009240 4 1 -0.000002684 -0.000209517 0.000042184 5 1 0.000003237 -0.000107654 -0.000119218 6 6 0.000109882 -0.000186099 -0.000298330 7 17 -0.000062511 0.000073496 0.000348047 8 1 0.000048438 -0.000090188 0.000050109 9 1 0.000017799 0.000159980 0.000013712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348047 RMS 0.000146656 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. 74 basis functions, 156 primitive gaussians, 74 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 142.3110035192 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 142.3110035192 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= 4598169. SCF Done: E(RB+HF-LYP) = -577.501661837 A.U. after 9 cycles Convg = 0.6495D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 74 NOA= 20 NOB= 20 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 4282107. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 41.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53031 -10.25297 -10.20787 -10.19935 -9.44673 Alpha occ. eigenvalues -- -7.21071 -7.20090 -7.20070 -0.85410 -0.78028 Alpha occ. eigenvalues -- -0.67673 -0.57503 -0.49120 -0.45407 -0.43205 Alpha occ. eigenvalues -- -0.39953 -0.37452 -0.29961 -0.29324 -0.27380 Alpha virt. eigenvalues -- -0.01686 0.04697 0.10634 0.11781 0.13709 Alpha virt. eigenvalues -- 0.15843 0.17904 0.26486 0.34944 0.40009 Alpha virt. eigenvalues -- 0.44866 0.45476 0.46607 0.50344 0.52554 Alpha virt. eigenvalues -- 0.53489 0.59124 0.61846 0.64692 0.66406 Alpha virt. eigenvalues -- 0.69307 0.79076 0.82873 0.84296 0.86347 Alpha virt. eigenvalues -- 0.87869 0.90260 0.92323 0.94030 0.96505 Alpha virt. eigenvalues -- 1.04407 1.12803 1.13534 1.26909 1.35641 Alpha virt. eigenvalues -- 1.40113 1.52176 1.70109 1.74205 1.85577 Alpha virt. eigenvalues -- 1.95177 1.99857 2.04783 2.18882 2.22856 Alpha virt. eigenvalues -- 2.31048 2.42112 2.47734 2.74625 2.83331 Alpha virt. eigenvalues -- 4.07534 4.14827 4.29928 4.37319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.792222 0.375155 0.677036 -0.035983 -0.025211 0.372289 2 H 0.375155 0.557520 -0.040568 0.005447 -0.007095 -0.055184 3 C 0.677036 -0.040568 4.987762 0.368766 0.369589 -0.034606 4 H -0.035983 0.005447 0.368766 0.567598 -0.041062 -0.012286 5 H -0.025211 -0.007095 0.369589 -0.041062 0.542611 0.004973 6 C 0.372289 -0.055184 -0.034606 -0.012286 0.004973 5.178681 7 Cl -0.060223 0.001940 0.000514 0.000241 -0.000230 0.221668 8 H -0.038051 0.004701 -0.004422 0.006979 0.000031 0.364359 9 H -0.031724 -0.002121 0.001062 0.000158 -0.000194 0.365177 7 8 9 1 C -0.060223 -0.038051 -0.031724 2 H 0.001940 0.004701 -0.002121 3 C 0.000514 -0.004422 0.001062 4 H 0.000241 0.006979 0.000158 5 H -0.000230 0.000031 -0.000194 6 C 0.221668 0.364359 0.365177 7 Cl 17.030284 -0.043094 -0.051083 8 H -0.043094 0.552069 -0.032386 9 H -0.051083 -0.032386 0.542128 Mulliken atomic charges: 1 1 C -0.025510 2 H 0.160204 3 C -0.325133 4 H 0.140142 5 H 0.156588 6 C -0.405070 7 Cl -0.100016 8 H 0.189813 9 H 0.208983 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.134693 2 H 0.000000 3 C -0.028403 4 H 0.000000 5 H 0.000000 6 C -0.006274 7 Cl -0.100016 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.036559 2 H 0.023209 3 C -0.061511 4 H 0.019808 5 H 0.037247 6 C 0.479969 7 Cl -0.394315 8 H -0.032469 9 H -0.035379 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013350 2 H 0.000000 3 C -0.004456 4 H 0.000000 5 H 0.000000 6 C 0.412121 7 Cl -0.394315 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 468.5704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9876 Y= 1.0296 Z= 0.4717 Tot= 2.2876 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4754 YY= -30.8946 ZZ= -30.5528 XY= 1.1161 XZ= 0.6490 YZ= -0.8513 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1678 YY= 0.4130 ZZ= 0.7548 XY= 1.1161 XZ= 0.6490 YZ= -0.8513 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5846 YYY= 1.4082 ZZZ= 0.6631 XYY= 2.6805 XXY= -5.2219 XXZ= -1.9071 XZZ= 0.3868 YZZ= 0.9294 YYZ= 0.7768 XYZ= 2.3526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -461.0140 YYYY= -77.2944 ZZZZ= -62.3795 XXXY= 5.8657 XXXZ= 2.5521 YYYX= -0.5437 YYYZ= -0.0908 ZZZX= 0.5207 ZZZY= -1.9727 XXYY= -91.4624 XXZZ= -91.2442 YYZZ= -21.7860 XXYZ= -2.7017 YYXZ= -0.6110 ZZXY= -0.0742 N-N= 1.423110035192D+02 E-N=-1.649522503588D+03 KE= 5.749003180395D+02 Exact polarizability: 59.845 0.598 30.622 5.685 -2.656 33.445 Approx polarizability: 83.171 -1.775 42.305 11.722 -2.874 48.649 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129817 -0.000268610 0.000081212 2 1 -0.000051263 0.000154976 -0.000056719 3 6 0.000030784 -0.000289305 0.000008685 4 1 0.000011347 0.000196092 -0.000072117 5 1 0.000006880 0.000093912 0.000119850 6 6 -0.000085761 0.000191862 0.000313420 7 17 0.000035594 -0.000034592 -0.000353159 8 1 -0.000065988 0.000091459 -0.000056622 9 1 -0.000011409 -0.000135796 0.000015450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353159 RMS 0.000146757 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= 6.4156329972D-04 Isotropic polarizability= 41.31 Bohr**3. 1 2 3 1 0.598483D+02 2 0.620704D+00 0.306390D+02 3 0.566440D+01 -0.261520D+01 0.334464D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.1475859816D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 16 D= 1.5518571863D-03 Max difference in off-diagonal hyperpolarizabilities= 2.7955924929D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.158890D+02 K= 2 block: 1 2 1 -0.553282D+01 2 -0.816180D+01 0.190990D+02 K= 3 block: 1 2 3 1 -0.147479D+01 2 0.118844D+02 0.936805D+01 3 -0.108376D+02 0.212812D+02 0.109005D+01 Full mass-weighted force constant matrix: Low frequencies --- -7.7424 -1.8949 -0.0022 -0.0018 0.0012 27.3946 Low frequencies --- 111.0087 284.0303 404.6481 Diagonal vibrational polarizability: 6.8283909 1.9336004 1.4158903 Diagonal vibrational hyperpolarizability: -160.0497820 6.7119275 62.9376114 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 -- 111.0002 284.0297 404.6452 Red. masses -- 3.0370 2.5433 2.2941 Frc consts -- 0.0220 0.1209 0.2213 IR Inten -- 0.3497 7.0469 1.0970 Raman Activ -- 7.4465 8.3912 5.7023 Depolar (P) -- 0.7500 0.6758 0.2580 Depolar (U) -- 0.8571 0.8065 0.4102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.15 0.13 -0.18 0.02 0.12 0.07 -0.13 0.14 2 1 -0.18 0.36 0.28 -0.47 0.32 0.33 0.05 -0.15 0.12 3 6 0.19 -0.14 -0.12 -0.08 0.04 -0.05 0.17 0.11 -0.02 4 1 0.38 -0.38 -0.28 0.25 -0.24 -0.25 0.51 0.26 0.04 5 1 0.18 -0.16 -0.19 -0.30 0.36 0.00 -0.02 0.25 -0.31 6 6 0.03 0.10 0.15 -0.05 -0.17 0.04 -0.05 -0.09 -0.08 7 17 -0.09 -0.04 -0.06 0.12 0.03 -0.04 -0.07 0.03 0.00 8 1 0.02 0.19 0.21 -0.07 -0.20 0.02 -0.25 -0.37 -0.21 9 1 0.15 0.00 0.20 -0.03 -0.12 0.00 -0.07 0.19 -0.31 4 5 6 A A A Frequencies -- 594.7756 737.9436 915.7304 Red. masses -- 1.9893 2.7465 1.3314 Frc consts -- 0.4146 0.8812 0.6578 IR Inten -- 14.2542 60.6897 5.3942 Raman Activ -- 13.2688 31.2871 1.7852 Depolar (P) -- 0.2872 0.3989 0.7200 Depolar (U) -- 0.4463 0.5703 0.8372 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 -0.11 -0.09 0.13 0.06 -0.03 0.03 0.04 2 1 -0.09 0.29 0.12 -0.07 -0.21 -0.15 0.29 0.07 0.04 3 6 0.01 0.02 0.03 -0.03 -0.02 -0.03 -0.02 -0.02 0.05 4 1 0.09 -0.40 -0.23 -0.31 0.22 0.14 0.33 0.12 0.09 5 1 -0.18 0.46 0.44 0.25 -0.49 -0.21 -0.11 -0.08 -0.37 6 6 0.14 -0.11 -0.01 0.25 -0.22 0.00 -0.01 -0.04 -0.14 7 17 -0.08 0.05 0.01 -0.05 0.06 0.00 0.00 0.01 0.01 8 1 0.17 0.13 0.13 0.21 -0.33 -0.07 0.08 0.50 0.16 9 1 -0.05 -0.26 0.18 0.28 -0.01 -0.18 0.10 -0.51 0.23 7 8 9 A A A Frequencies -- 956.2369 959.7387 1031.6726 Red. masses -- 2.1830 1.3592 1.1006 Frc consts -- 1.1761 0.7376 0.6902 IR Inten -- 10.5807 33.0856 12.3307 Raman Activ -- 2.1825 0.7448 0.7495 Depolar (P) -- 0.7430 0.7490 0.7493 Depolar (U) -- 0.8526 0.8565 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.13 -0.02 0.03 -0.03 -0.03 0.04 -0.07 -0.05 2 1 -0.04 0.08 -0.05 -0.04 0.01 -0.01 -0.31 0.62 0.40 3 6 0.15 0.05 -0.03 -0.04 0.14 0.08 -0.01 0.00 0.01 4 1 -0.44 0.11 0.07 0.18 -0.54 -0.35 -0.13 0.37 0.24 5 1 0.43 -0.09 0.46 0.37 -0.56 -0.24 0.10 -0.25 -0.21 6 6 -0.19 -0.16 -0.03 -0.03 -0.02 0.01 0.00 0.01 0.00 7 17 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.24 0.05 0.11 -0.06 -0.03 0.00 0.10 -0.03 -0.03 9 1 -0.13 -0.39 0.15 -0.04 -0.01 0.00 -0.08 0.00 0.03 10 11 12 A A A Frequencies -- 1128.7288 1239.0512 1302.6492 Red. masses -- 1.4014 1.3733 1.1797 Frc consts -- 1.0519 1.2422 1.1794 IR Inten -- 1.1335 1.5536 42.1339 Raman Activ -- 4.3630 22.9715 13.9241 Depolar (P) -- 0.7277 0.6187 0.6024 Depolar (U) -- 0.8424 0.7644 0.7519 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 -0.07 -0.07 -0.07 0.10 0.00 0.05 -0.01 2 1 0.43 0.12 -0.09 -0.14 -0.18 0.04 -0.28 -0.10 -0.08 3 6 -0.01 -0.03 0.05 0.05 0.04 -0.03 0.00 -0.02 0.03 4 1 0.30 0.06 0.07 -0.17 -0.05 -0.05 0.09 0.05 0.06 5 1 -0.13 0.03 -0.17 0.19 -0.06 0.20 -0.04 -0.02 -0.09 6 6 -0.06 -0.07 0.08 0.03 0.05 -0.07 0.10 0.00 -0.03 7 17 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 8 1 0.42 -0.32 -0.13 0.65 0.16 -0.10 -0.60 0.14 0.16 9 1 -0.55 0.12 0.08 -0.57 -0.01 0.17 -0.66 0.12 0.10 13 14 15 A A A Frequencies -- 1338.7209 1470.1901 1514.3257 Red. masses -- 1.2476 1.1650 1.1288 Frc consts -- 1.3173 1.4836 1.5251 IR Inten -- 3.2728 6.4118 4.1309 Raman Activ -- 13.4712 23.5118 9.7030 Depolar (P) -- 0.4826 0.4814 0.5894 Depolar (U) -- 0.6510 0.6499 0.7417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.07 -0.10 -0.03 -0.04 -0.04 -0.01 0.00 2 1 0.73 0.28 0.23 0.23 0.13 0.03 0.08 0.01 0.01 3 6 -0.04 0.04 -0.09 -0.02 0.01 -0.03 -0.01 0.00 -0.02 4 1 -0.40 -0.09 -0.15 0.53 0.24 0.08 0.18 0.08 0.01 5 1 -0.02 0.00 -0.06 0.33 -0.17 0.54 0.11 -0.06 0.19 6 6 0.05 -0.01 0.01 0.02 -0.02 0.01 0.04 0.08 -0.01 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.28 0.02 0.08 -0.07 0.19 0.14 -0.22 -0.55 -0.33 9 1 -0.19 0.07 0.02 0.03 0.22 -0.18 0.01 -0.48 0.46 16 17 18 A A A Frequencies -- 1729.2588 3101.3584 3159.5348 Red. masses -- 4.3503 1.0583 1.0917 Frc consts -- 7.6647 5.9973 6.4211 IR Inten -- 0.7514 16.2861 0.3243 Raman Activ -- 37.4327 99.0507 50.4198 Depolar (P) -- 0.1925 0.1042 0.6781 Depolar (U) -- 0.3228 0.1888 0.8082 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.07 0.19 0.00 0.00 0.00 0.00 0.02 -0.03 2 1 -0.31 -0.25 0.10 0.00 0.00 0.00 0.03 -0.20 0.32 3 6 -0.31 -0.03 -0.20 0.00 0.00 0.00 -0.03 0.00 -0.02 4 1 0.41 0.30 -0.13 0.00 0.01 -0.02 0.02 -0.19 0.32 5 1 0.01 -0.27 0.38 -0.01 -0.01 0.01 0.25 0.19 -0.09 6 6 -0.05 -0.02 -0.02 0.01 0.07 0.01 0.01 0.00 0.07 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.15 0.06 0.01 0.08 -0.28 0.51 -0.08 0.31 -0.53 9 1 -0.11 -0.05 0.02 -0.19 -0.50 -0.61 -0.11 -0.29 -0.34 19 20 21 A A A Frequencies -- 3164.3132 3182.8387 3246.5342 Red. masses -- 1.0738 1.0952 1.1158 Frc consts -- 6.3351 6.5368 6.9290 IR Inten -- 10.6023 8.3817 14.0091 Raman Activ -- 112.7910 68.5290 73.5208 Depolar (P) -- 0.2542 0.1990 0.6052 Depolar (U) -- 0.4054 0.3319 0.7541 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.04 -0.07 0.00 -0.01 0.01 2 1 -0.01 0.01 -0.03 0.06 -0.48 0.77 -0.01 0.08 -0.12 3 6 -0.04 0.00 -0.04 0.01 -0.01 0.02 -0.05 -0.06 0.06 4 1 0.05 -0.34 0.58 -0.02 0.11 -0.19 -0.06 0.30 -0.51 5 1 0.41 0.31 -0.15 0.01 0.00 0.00 0.61 0.45 -0.20 6 6 -0.01 0.00 -0.05 -0.01 0.00 -0.03 0.00 0.00 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.05 -0.21 0.36 0.03 -0.14 0.23 0.00 0.01 -0.02 9 1 0.06 0.18 0.21 0.05 0.13 0.14 0.00 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 76.00798 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 84.39514 658.22254 678.44952 X 0.99977 0.01969 0.00837 Y -0.01779 0.98236 -0.18616 Z -0.01189 0.18597 0.98248 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.02629 0.13159 0.12766 Rotational constants (GHZ): 21.38442 2.74184 2.66010 Zero-point vibrational energy 188850.1 (Joules/Mol) 45.13627 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 159.70 408.65 582.19 855.75 1061.74 (Kelvin) 1317.53 1375.81 1380.85 1484.35 1623.99 1782.72 1874.22 1926.12 2115.27 2178.77 2488.01 4462.16 4545.86 4552.74 4579.39 4671.03 Zero-point correction= 0.071929 (Hartree/Particle) Thermal correction to Energy= 0.076721 Thermal correction to Enthalpy= 0.077666 Thermal correction to Gibbs Free Energy= 0.043898 Sum of electronic and zero-point Energies= -577.429442 Sum of electronic and thermal Energies= -577.424649 Sum of electronic and thermal Enthalpies= -577.423705 Sum of electronic and thermal Free Energies= -577.457473 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.143 15.442 71.071 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.900 Rotational 0.889 2.981 25.136 Vibrational 46.366 9.481 7.034 Vibration 1 0.607 1.940 3.251 Vibration 2 0.682 1.703 1.509 Vibration 3 0.770 1.460 0.946 Vibration 4 0.952 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.643402D-20 -20.191518 -46.492688 Total V=0 0.782629D+13 12.893556 29.688510 Vib (Bot) 0.355458D-32 -32.449212 -74.717072 Vib (Bot) 1 0.184475D+01 0.265939 0.612346 Vib (Bot) 2 0.675460D+00 -0.170400 -0.392361 Vib (Bot) 3 0.438973D+00 -0.357562 -0.823318 Vib (Bot) 4 0.252400D+00 -0.597910 -1.376739 Vib (V=0) 0.432376D+01 0.635862 1.464126 Vib (V=0) 1 0.241131D+01 0.382254 0.880171 Vib (V=0) 2 0.134038D+01 0.127230 0.292957 Vib (V=0) 3 0.116535D+01 0.066458 0.153026 Vib (V=0) 4 0.106009D+01 0.025345 0.058358 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260462D+08 7.415744 17.075381 Rotational 0.694945D+05 4.841950 11.149002 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002234 0.000012723 -0.000001031 2 1 -0.000003697 0.000003988 -0.000000645 3 6 0.000012003 0.000002483 0.000003324 4 1 -0.000000172 0.000011435 0.000003761 5 1 -0.000003141 0.000007598 0.000005293 6 6 -0.000013360 -0.000006845 0.000000106 7 17 0.000005164 -0.000017758 -0.000014416 8 1 0.000007746 -0.000004442 0.000002985 9 1 -0.000006779 -0.000009182 0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017758 RMS 0.000007684 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000002( 1) 0.000013( 10) -0.000001( 19) 2 H -0.000004( 2) 0.000004( 11) -0.000001( 20) 3 C 0.000012( 3) 0.000002( 12) 0.000003( 21) 4 H 0.000000( 4) 0.000011( 13) 0.000004( 22) 5 H -0.000003( 5) 0.000008( 14) 0.000005( 23) 6 C -0.000013( 6) -0.000007( 15) 0.000000( 24) 7 Cl 0.000005( 7) -0.000018( 16) -0.000014( 25) 8 H 0.000008( 8) -0.000004( 17) 0.000003( 26) 9 H -0.000007( 9) -0.000009( 18) 0.000001( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000017758 RMS 0.000007684 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 --- 0.00172 0.01124 0.01448 0.03530 0.04687 Eigenvalues --- 0.06140 0.06642 0.08472 0.09119 0.11334 Eigenvalues --- 0.15227 0.15476 0.20275 0.23136 0.33535 Eigenvalues --- 0.49787 0.62534 0.81158 0.81945 0.97297 Eigenvalues --- 1.48675 Angle between quadratic step and forces= 76.13 degrees. Linear search not attempted -- first point. TrRot= 0.000310 0.000238 -0.000181 -0.000063 -0.000034 -0.000063 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.96696 0.00000 0.00000 -0.00019 -0.00004 1.96692 Y1 -1.15792 0.00001 0.00000 -0.00084 -0.00085 -1.15878 Z1 0.47700 0.00000 0.00000 -0.00001 -0.00013 0.47687 X2 2.04003 0.00000 0.00000 -0.00003 0.00001 2.04004 Y2 -1.44430 0.00000 0.00000 -0.00190 -0.00192 -1.44622 Z2 2.51287 0.00000 0.00000 -0.00017 -0.00028 2.51259 X3 4.09143 0.00001 0.00000 -0.00030 -0.00007 4.09136 Y3 -0.90320 0.00000 0.00000 0.00076 0.00048 -0.90272 Z3 -0.85399 0.00000 0.00000 0.00010 0.00006 -0.85393 X4 4.06493 0.00000 0.00000 -0.00048 -0.00015 4.06478 Y4 -0.59611 0.00001 0.00000 0.00224 0.00197 -0.59415 Z4 -2.88664 0.00000 0.00000 0.00033 0.00029 -2.88635 X5 5.93795 0.00000 0.00000 -0.00028 -0.00009 5.93786 Y5 -0.99938 0.00001 0.00000 0.00105 0.00054 -0.99883 Z5 0.03747 0.00001 0.00000 0.00007 0.00009 0.03757 X6 -0.60553 -0.00001 0.00000 -0.00031 -0.00011 -0.60564 Y6 -1.10914 -0.00001 0.00000 -0.00072 -0.00040 -1.10954 Z6 -0.67717 0.00000 0.00000 0.00024 0.00004 -0.67714 X7 -2.50215 0.00001 0.00000 0.00097 0.00145 -2.50070 Y7 1.51339 -0.00002 0.00000 0.00055 0.00110 1.51448 Z7 0.56572 -0.00001 0.00000 -0.00053 -0.00080 0.56492 X8 -0.53151 0.00001 0.00000 -0.00037 -0.00007 -0.53158 Y8 -0.85855 0.00000 0.00000 -0.00150 -0.00120 -0.85974 Z8 -2.72272 0.00000 0.00000 0.00015 -0.00005 -2.72277 X9 -1.69207 -0.00001 0.00000 -0.00088 -0.00092 -1.69299 Y9 -2.80771 -0.00001 0.00000 -0.00016 0.00029 -2.80743 Z9 -0.23330 0.00000 0.00000 0.00102 0.00078 -0.23251 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001966 0.001800 NO RMS Displacement 0.000773 0.001200 YES Predicted change in Energy=-2.778065D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H5Cl1|PCUSER|10-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||3-Chloropropene(CH2=CHCH2Cl)||0, 1|C,1.0408677883,-0.6127459325,0.2524177995|H,1.0795349903,-0.76429050 34,1.3297556606|C,2.165092928,-0.4779502071,-0.4519140455|H,2.15106652 45,-0.3154498257,-1.527542952|H,3.1422295399,-0.5288469709,0.019830005 7|C,-0.3204301767,-0.5869298495,-0.3583450946|Cl,-1.3240792923,0.80084 96843,0.2993682888|H,-0.2812631004,-0.4543231942,-1.4407993588|H,-0.89 54032235,-1.4857782044,-0.1234562207||Version=x86-Win32-G03RevB.04|Sta te=1-A|HF=-577.5013709|RMSD=7.412e-009|RMSF=7.684e-006|Dipole=0.559931 6,-0.6489118,-0.27733|DipoleDeriv=0.0025432,0.0371927,0.0108623,0.0003 946,-0.2106911,-0.0491044,0.0684261,-0.1128711,0.0938166,0.0141301,-0. 0005924,0.001344,-0.0177906,0.1181916,0.0298829,-0.0245676,0.0367754,- 0.0820684,-0.0282052,0.0238047,0.0595507,0.0381869,-0.2541663,-0.06195 19,-0.0042359,-0.0222514,0.105495,0.0478496,0.0013824,-0.0434938,0.007 8106,0.1185079,0.0261439,0.0017753,0.0323601,-0.0884032,-0.0713963,0.0 101625,-0.0394252,-0.0187273,0.1558126,0.0240928,-0.0623358,0.0161777, 0.02463,0.6435016,-0.3077362,-0.1606451,-0.4277313,0.5955787,0.1688806 ,-0.1131351,0.1799794,0.1996009,-0.5332855,0.1835317,0.0773262,0.33519 56,-0.4186432,-0.0981299,0.1004323,-0.1050117,-0.2267318,0.0043572,0.0 537286,0.0606813,0.0610001,0.0041824,-0.0219541,0.001792,-0.0234553,-0 .0908438,-0.0794947,-0.001474,0.0337995,0.0216614,-0.1087725,-0.017859 9,0.0318487,-0.0017032,0.0645048|Polar=56.7774708,-7.0804034,30.457762 5,-7.5762489,1.5252074,36.6984046|PolarDeriv=-17.5275773,2.7129761,-1. 0618213,3.6719132,-0.4636789,-0.9090652,-0.4430764,-4.2592772,-1.18009 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