Entering Gaussian System, Link 0=g03 Input=a0011.gjf Output=a0011.log Initial command: l1.exe .\gxx.inp a0011.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2568. 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-Chloro-1-propanol(3-Chloropropyl alcohol) ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97061 0.08309 -0.00073 C 0.55175 0.06661 0.00041 C 1.12887 1.48093 0.00048 Cl -1.65832 -1.59869 -0.00122 H -1.37323 0.57552 -0.88902 H -1.37454 0.57555 0.88695 H 0.92167 -0.46715 -0.88141 H 0.92035 -0.46659 0.88312 H 0.7768 2.03132 -0.88826 H 0.77449 2.03215 0.8878 O 2.54526 1.35788 0.00241 H 2.92363 2.25009 0.00125 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 -0.970607 0.083085 -0.000727 2 6 0 0.551747 0.066612 0.000409 3 6 0 1.128874 1.480932 0.000482 4 17 0 -1.658316 -1.598688 -0.001217 5 1 0 -1.373226 0.575521 -0.889016 6 1 0 -1.374539 0.575547 0.886948 7 1 0 0.921668 -0.467147 -0.881408 8 1 0 0.920353 -0.466588 0.883122 9 1 0 0.776802 2.031318 -0.888260 10 1 0 0.774486 2.032151 0.887801 11 8 0 2.545264 1.357878 0.002408 12 1 0 2.923632 2.250092 0.001247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522444 0.000000 3 C 2.522260 1.527539 0.000000 4 Cl 1.816949 2.767238 4.153611 0.000000 5 H 1.092544 2.180731 2.805616 2.365724 0.000000 6 H 1.092542 2.180722 2.805819 2.365727 1.775965 7 H 2.158486 1.095144 2.148412 2.951515 2.520665 8 H 2.158485 1.095150 2.148341 2.951819 3.080092 9 H 2.763469 2.168053 1.103060 4.460223 2.596530 10 H 2.762913 2.168046 1.103072 4.460030 3.145078 11 O 3.739847 2.375180 1.421727 5.139200 4.094055 12 H 4.456570 3.223883 1.952630 5.983925 4.696780 6 7 8 9 10 6 H 0.000000 7 H 3.080075 0.000000 8 H 2.520435 1.764530 0.000000 9 H 3.146252 2.502670 3.065605 0.000000 10 H 2.596152 3.065657 2.502998 1.776063 0.000000 11 O 4.093814 2.597674 2.597050 2.091475 2.091464 12 H 4.697110 3.488599 3.488722 2.334087 2.335017 11 12 11 O 0.000000 12 H 0.969128 0.000000 Stoichiometry C3H7ClO Framework group C1[X(C3H7ClO)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710753 0.666191 0.000727 2 6 0 -0.474517 -0.289303 -0.000409 3 6 0 -1.803389 0.464006 -0.000482 4 17 0 2.292056 -0.228675 0.001217 5 1 0 0.722032 1.302169 0.889016 6 1 0 0.723047 1.303003 -0.886948 7 1 0 -0.434534 -0.937486 0.881408 8 1 0 -0.433846 -0.936232 -0.883122 9 1 0 -1.867684 1.114194 0.888260 10 1 0 -1.866381 1.116283 -0.887801 11 8 0 -2.839460 -0.509576 -0.002408 12 1 0 -3.688993 -0.043205 -0.001247 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5561467 1.3075181 1.2501424 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.343129422737 1.258918930608 0.001374375239 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 1.343129422737 1.258918930608 0.001374375239 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 1.343129422737 1.258918930608 0.001374375239 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.343129422737 1.258918930608 0.001374375239 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.896706760216 -0.546702514979 -0.000773253159 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.896706760216 -0.546702514979 -0.000773253159 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.896706760216 -0.546702514979 -0.000773253159 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.896706760216 -0.546702514979 -0.000773253159 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.407912265767 0.876843991832 -0.000911361129 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 -3.407912265767 0.876843991832 -0.000911361129 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 -3.407912265767 0.876843991832 -0.000911361129 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.407912265767 0.876843991832 -0.000911361129 0.8000000000D+00 0.1000000000D+01 Atom Cl4 Shell 13 S 6 bf 46 - 46 4.331358568186 -0.432133924188 0.002299292133 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 Cl4 Shell 14 SP 6 bf 47 - 50 4.331358568186 -0.432133924188 0.002299292133 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 Cl4 Shell 15 SP 3 bf 51 - 54 4.331358568186 -0.432133924188 0.002299292133 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 Cl4 Shell 16 SP 1 bf 55 - 58 4.331358568186 -0.432133924188 0.002299292133 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl4 Shell 17 D 1 bf 59 - 64 4.331358568186 -0.432133924188 0.002299292133 0.7500000000D+00 0.1000000000D+01 Atom H5 Shell 18 S 3 bf 65 - 65 1.364442881971 2.460742328519 1.679997392477 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 19 S 1 bf 66 - 66 1.364442881971 2.460742328519 1.679997392477 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 67 - 67 1.366361229632 2.462318087466 -1.676089133293 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 68 - 68 1.366361229632 2.462318087466 -1.676089133293 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 69 - 69 -0.821149451812 -1.771591171561 1.665619461643 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 70 - 70 -0.821149451812 -1.771591171561 1.665619461643 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 24 S 3 bf 71 - 71 -0.819850873037 -1.769222612701 -1.668858323424 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 -0.819850873037 -1.769222612701 -1.668858323424 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 26 S 3 bf 73 - 73 -3.529411947776 2.105522333340 1.678568373770 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 -3.529411947776 2.105522333340 1.678568373770 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 28 S 3 bf 75 - 75 -3.526949778210 2.109468834506 -1.677701186224 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 29 S 1 bf 76 - 76 -3.526949778210 2.109468834506 -1.677701186224 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 30 S 6 bf 77 - 77 -5.365801653022 -0.962959651971 -0.004550828947 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 31 SP 3 bf 78 - 81 -5.365801653022 -0.962959651971 -0.004550828947 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 32 SP 1 bf 82 - 85 -5.365801653022 -0.962959651971 -0.004550828947 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 33 D 1 bf 86 - 91 -5.365801653022 -0.962959651971 -0.004550828947 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 34 S 3 bf 92 - 92 -6.971186876276 -0.081646317365 -0.002356485348 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 35 S 1 bf 93 - 93 -6.971186876276 -0.081646317365 -0.002356485348 0.1612777588D+00 0.1000000000D+01 There are 93 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 218.2272507462 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -653.941545942 A.U. after 13 cycles Convg = 0.7208D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 93 NOA= 25 NOB= 25 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 16 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.32D-15 Conv= 1.00D-12. Inverted reduced A of dimension 199 with in-core refinement. Isotropic polarizability for W= 0.000000 45.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53026 -19.15133 -10.24967 -10.24401 -10.19633 Alpha occ. eigenvalues -- -9.44674 -7.21070 -7.20086 -7.20078 -1.02381 Alpha occ. eigenvalues -- -0.85424 -0.77174 -0.66579 -0.60330 -0.51942 Alpha occ. eigenvalues -- -0.49802 -0.44143 -0.44002 -0.40105 -0.38222 Alpha occ. eigenvalues -- -0.36223 -0.33855 -0.29335 -0.29274 -0.27544 Alpha virt. eigenvalues -- 0.02172 0.06673 0.09625 0.12004 0.14442 Alpha virt. eigenvalues -- 0.15252 0.17009 0.19375 0.19387 0.22389 Alpha virt. eigenvalues -- 0.24922 0.39998 0.44736 0.46703 0.46767 Alpha virt. eigenvalues -- 0.50666 0.53955 0.54232 0.58306 0.60264 Alpha virt. eigenvalues -- 0.64904 0.66351 0.71401 0.73569 0.81798 Alpha virt. eigenvalues -- 0.82719 0.85374 0.86506 0.88175 0.89175 Alpha virt. eigenvalues -- 0.90825 0.91222 0.93088 0.97643 0.98729 Alpha virt. eigenvalues -- 0.99279 1.00673 1.13393 1.16084 1.21038 Alpha virt. eigenvalues -- 1.35730 1.45356 1.46351 1.46392 1.61911 Alpha virt. eigenvalues -- 1.73019 1.75541 1.81828 1.89511 1.93741 Alpha virt. eigenvalues -- 1.95469 1.96158 2.05624 2.15490 2.16962 Alpha virt. eigenvalues -- 2.27976 2.33644 2.41567 2.42341 2.44937 Alpha virt. eigenvalues -- 2.56875 2.70618 2.86915 3.74931 4.09877 Alpha virt. eigenvalues -- 4.24417 4.31460 4.46844 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.53026 -19.15133 -10.24967 -10.24401 -10.19633 1 1 C 1S -0.00001 0.00003 0.99305 0.00031 -0.00224 2 2S 0.00001 0.00014 0.04969 -0.00018 -0.00037 3 2PX 0.00006 0.00001 0.00054 0.00014 0.00004 4 2PY -0.00004 0.00001 -0.00030 -0.00006 0.00014 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00028 -0.00116 -0.01781 0.00053 0.00507 7 3PX -0.00007 0.00053 0.00019 -0.00053 -0.00191 8 3PY -0.00002 0.00024 0.00111 0.00045 -0.00153 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00003 0.00001 -0.00909 -0.00004 -0.00030 11 4YY -0.00002 0.00005 -0.00895 -0.00004 -0.00028 12 4ZZ -0.00002 0.00004 -0.00880 -0.00010 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0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5ZZ 0.00150 62 5XY 0.00000 0.00324 63 5XZ 0.00000 0.00000 0.00098 64 5YZ 0.00000 0.00000 0.00000 0.00045 65 5 H 1S 0.00000 0.00001 0.00002 0.00002 0.21432 66 2S 0.00009 -0.00006 0.00012 0.00010 0.10308 67 6 H 1S 0.00000 0.00001 0.00002 0.00002 -0.00051 68 2S 0.00009 -0.00006 0.00012 0.00010 -0.00738 69 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 70 2S 0.00000 0.00001 0.00000 0.00000 -0.00061 71 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00001 0.00000 0.00000 0.00037 73 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00031 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.13727 67 6 H 1S -0.00738 0.21432 68 2S -0.02177 0.10307 0.13726 69 7 H 1S -0.00067 0.00000 0.00040 0.21216 70 2S -0.00400 0.00037 0.00437 0.10243 0.13859 71 8 H 1S 0.00040 -0.00001 -0.00067 -0.00045 -0.00661 72 2S 0.00437 -0.00061 -0.00400 -0.00661 -0.02077 73 9 H 1S 0.00042 0.00000 -0.00003 -0.00001 -0.00100 74 2S 0.00418 0.00000 -0.00060 -0.00076 -0.00616 75 10 H 1S -0.00003 0.00000 0.00042 0.00000 0.00046 76 2S -0.00060 0.00031 0.00418 0.00041 0.00548 77 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00007 79 2PX 0.00000 0.00000 0.00000 0.00000 -0.00009 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00009 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00042 82 3S -0.00001 0.00000 -0.00001 -0.00016 0.00062 83 3PX 0.00000 0.00000 0.00000 -0.00021 -0.00026 84 3PY -0.00001 0.00000 -0.00001 0.00002 0.00054 85 3PZ -0.00001 0.00000 -0.00001 -0.00002 0.00253 86 4XX 0.00000 0.00000 0.00000 0.00000 -0.00005 87 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 88 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 89 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 93 2S 0.00000 0.00000 0.00000 0.00001 -0.00011 71 72 73 74 75 71 8 H 1S 0.21216 72 2S 0.10242 0.13859 73 9 H 1S 0.00000 0.00046 0.22071 74 2S 0.00041 0.00548 0.12408 0.19230 75 10 H 1S -0.00001 -0.00100 -0.00067 -0.01108 0.22071 76 2S -0.00075 -0.00615 -0.01108 -0.03821 0.12409 77 11 O 1S 0.00000 0.00000 0.00000 -0.00004 0.00000 78 2S 0.00000 0.00007 -0.00002 0.00034 -0.00002 79 2PX 0.00000 -0.00009 -0.00002 -0.00041 -0.00002 80 2PY 0.00000 0.00009 -0.00013 -0.00378 -0.00013 81 2PZ 0.00000 0.00042 -0.00012 -0.00361 -0.00012 82 3S -0.00016 0.00063 0.00007 0.00774 0.00007 83 3PX -0.00021 -0.00026 -0.00017 -0.00077 -0.00017 84 3PY 0.00002 0.00054 -0.00315 -0.01426 -0.00317 85 3PZ -0.00002 0.00253 -0.00336 -0.01630 -0.00334 86 4XX 0.00000 -0.00005 -0.00001 -0.00022 -0.00001 87 4YY 0.00000 -0.00002 0.00000 -0.00050 0.00000 88 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 89 4XY 0.00000 0.00000 0.00003 0.00005 0.00003 90 4XZ 0.00000 -0.00001 0.00002 0.00010 0.00002 91 4YZ 0.00000 0.00000 0.00001 -0.00010 0.00001 92 12 H 1S 0.00000 -0.00001 -0.00002 -0.00088 -0.00002 93 2S 0.00001 -0.00011 -0.00037 -0.00275 -0.00036 76 77 78 79 80 76 2S 0.19233 77 11 O 1S -0.00004 2.07495 78 2S 0.00034 -0.04117 0.50269 79 2PX -0.00041 0.00000 0.00000 0.53139 80 2PY -0.00380 0.00000 0.00000 0.00000 0.64925 81 2PZ -0.00358 0.00000 0.00000 0.00000 0.00000 82 3S 0.00771 -0.04028 0.43728 0.00000 0.00000 83 3PX -0.00077 0.00000 0.00000 0.13757 0.00000 84 3PY -0.01436 0.00000 0.00000 0.00000 0.21036 85 3PZ -0.01620 0.00000 0.00000 0.00000 0.00000 86 4XX -0.00022 -0.00073 0.00716 0.00000 0.00000 87 4YY -0.00050 -0.00040 -0.00428 0.00000 0.00000 88 4ZZ 0.00000 -0.00038 -0.00579 0.00000 0.00000 89 4XY 0.00005 0.00000 0.00000 0.00000 0.00000 90 4XZ 0.00010 0.00000 0.00000 0.00000 0.00000 91 4YZ -0.00009 0.00000 0.00000 0.00000 0.00000 92 12 H 1S -0.00087 -0.00106 0.01876 0.06744 0.02233 93 2S -0.00273 0.00112 -0.01416 0.02100 0.00660 81 82 83 84 85 81 2PZ 0.83979 82 3S 0.00000 0.75090 83 3PX 0.00000 0.00000 0.14233 84 3PY 0.00000 0.00000 0.00000 0.27261 85 3PZ 0.31604 0.00000 0.00000 0.00000 0.47490 86 4XX 0.00000 0.00738 0.00000 0.00000 0.00000 87 4YY 0.00000 -0.01832 0.00000 0.00000 0.00000 88 4ZZ 0.00000 -0.00713 0.00000 0.00000 0.00000 89 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 12 H 1S 0.00000 0.00047 0.07181 0.03022 0.00000 93 2S 0.00000 -0.06236 0.03606 0.01479 0.00000 86 87 88 89 90 86 4XX 0.00149 87 4YY 0.00005 0.00401 88 4ZZ -0.00008 -0.00001 0.00038 89 4XY 0.00000 0.00000 0.00000 0.00227 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00020 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 12 H 1S 0.00579 0.00295 -0.00058 0.00551 0.00000 93 2S 0.00269 0.00274 -0.00012 0.00056 0.00000 91 92 93 91 4YZ 0.00172 92 12 H 1S 0.00000 0.19858 93 2S 0.00000 0.06602 0.06566 Gross orbital populations: 1 1 1 C 1S 1.99209 2 2S 0.68784 3 2PX 0.58675 4 2PY 0.68857 5 2PZ 0.76067 6 3S 0.68296 7 3PX 0.25769 8 3PY 0.31375 9 3PZ 0.36636 10 4XX 0.00115 11 4YY -0.00152 12 4ZZ 0.00654 13 4XY 0.01026 14 4XZ 0.00433 15 4YZ 0.01490 16 2 C 1S 1.99208 17 2S 0.68310 18 2PX 0.68192 19 2PY 0.70125 20 2PZ 0.73685 21 3S 0.59402 22 3PX 0.20283 23 3PY 0.27451 24 3PZ 0.36622 25 4XX -0.00513 26 4YY -0.00314 27 4ZZ 0.00652 28 4XY 0.00946 29 4XZ 0.00325 30 4YZ 0.01373 31 3 C 1S 1.99197 32 2S 0.68992 33 2PX 0.63819 34 2PY 0.66400 35 2PZ 0.73894 36 3S 0.52266 37 3PX 0.20361 38 3PY 0.22940 39 3PZ 0.30125 40 4XX -0.00025 41 4YY 0.00045 42 4ZZ 0.00411 43 4XY 0.01720 44 4XZ 0.00710 45 4YZ 0.02092 46 4 Cl 1S 1.99865 47 2S 1.98789 48 2PX 1.98939 49 2PY 1.99152 50 2PZ 1.99254 51 3S 1.46205 52 3PX 1.04884 53 3PY 1.22788 54 3PZ 1.31999 55 4S 0.53925 56 4PX 0.34447 57 4PY 0.55047 58 4PZ 0.65820 59 5XX 0.00253 60 5YY -0.01599 61 5ZZ -0.02171 62 5XY 0.00957 63 5XZ 0.00282 64 5YZ 0.00132 65 5 H 1S 0.52801 66 2S 0.28137 67 6 H 1S 0.52801 68 2S 0.28135 69 7 H 1S 0.52598 70 2S 0.30195 71 8 H 1S 0.52597 72 2S 0.30194 73 9 H 1S 0.53778 74 2S 0.34089 75 10 H 1S 0.53778 76 2S 0.34090 77 11 O 1S 1.99245 78 2S 0.90009 79 2PX 0.81110 80 2PY 0.94819 81 2PZ 1.16074 82 3S 0.98977 83 3PX 0.42548 84 3PY 0.58769 85 3PZ 0.77215 86 4XX 0.02432 87 4YY -0.00114 88 4ZZ -0.01406 89 4XY 0.01298 90 4XZ 0.00109 91 4YZ 0.00321 92 12 H 1S 0.48030 93 2S 0.12473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.188040 0.313834 -0.028835 0.233795 0.368825 0.368827 2 C 0.313834 5.096341 0.350206 -0.054062 -0.035413 -0.035405 3 C -0.028835 0.350206 4.820367 0.004730 -0.003044 -0.003044 4 Cl 0.233795 -0.054062 0.004730 16.995723 -0.045800 -0.045796 5 H 0.368825 -0.035413 -0.003044 -0.045800 0.557756 -0.037038 6 H 0.368827 -0.035405 -0.003044 -0.045796 -0.037038 0.557727 7 H -0.036415 0.375054 -0.034210 0.000680 -0.005278 0.005139 8 H -0.036414 0.375071 -0.034234 0.000681 0.005140 -0.005281 9 H -0.000695 -0.042366 0.361654 -0.000101 0.004899 -0.000637 10 H -0.000681 -0.042447 0.361682 -0.000101 -0.000639 0.004902 11 O 0.002365 -0.049902 0.256067 -0.000059 -0.000030 -0.000030 12 H -0.000289 0.006547 -0.021876 0.000005 0.000003 0.000002 7 8 9 10 11 12 1 C -0.036415 -0.036414 -0.000695 -0.000681 0.002365 -0.000289 2 C 0.375054 0.375071 -0.042366 -0.042447 -0.049902 0.006547 3 C -0.034210 -0.034234 0.361654 0.361682 0.256067 -0.021876 4 Cl 0.000680 0.000681 -0.000101 -0.000101 -0.000059 0.000005 5 H -0.005278 0.005140 0.004899 -0.000639 -0.000030 0.000003 6 H 0.005139 -0.005281 -0.000637 0.004902 -0.000030 0.000002 7 H 0.555604 -0.034437 -0.007927 0.006351 0.003477 -0.000114 8 H -0.034437 0.555589 0.006352 -0.007919 0.003475 -0.000114 9 H -0.007927 0.006352 0.661178 -0.061046 -0.038627 -0.004010 10 H 0.006351 -0.007919 -0.061046 0.661216 -0.038662 -0.003978 11 O 0.003477 0.003475 -0.038627 -0.038662 8.243421 0.232568 12 H -0.000114 -0.000114 -0.004010 -0.003978 0.232568 0.396290 Mulliken atomic charges: 1 1 C -0.372359 2 C -0.257458 3 C -0.029464 4 Cl -0.089695 5 H 0.190620 6 H 0.190635 7 H 0.172074 8 H 0.172094 9 H 0.121328 10 H 0.121322 11 O -0.614065 12 H 0.394967 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008897 2 C 0.086711 3 C 0.213186 4 Cl -0.089695 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.219098 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.427486 2 C 0.010025 3 C 0.577576 4 Cl -0.351980 5 H -0.040814 6 H -0.040803 7 H -0.009430 8 H -0.009397 9 H -0.099290 10 H -0.099323 11 O -0.600127 12 H 0.236077 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.345869 2 C -0.008801 3 C 0.378963 4 Cl -0.351980 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.364050 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 868.3441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4321 Y= 2.3747 Z= 0.0028 Tot= 3.3992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7997 YY= -38.1802 ZZ= -37.7682 XY= -3.6548 XZ= -0.0130 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1164 YY= -0.2642 ZZ= 0.1478 XY= -3.6548 XZ= -0.0130 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.4244 YYY= -0.8390 ZZZ= -0.0023 XYY= 1.6929 XXY= 10.7041 XXZ= 0.0186 XZZ= -1.6692 YZZ= 0.3518 YYZ= -0.0002 XYZ= 0.0090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -743.7569 YYYY= -108.2127 ZZZZ= -57.9609 XXXY= -39.2816 XXXZ= -0.3008 YYYX= 2.5868 YYYZ= -0.0228 ZZZX= -0.2588 ZZZY= -0.0141 XXYY= -174.5670 XXZZ= -164.9144 YYZZ= -25.5243 XXYZ= -0.0367 YYXZ= -0.0871 ZZXY= 1.2893 N-N= 2.182272507462D+02 E-N=-1.981750222987D+03 KE= 6.507462720041D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.53026 136.90709 2 (A)--O -19.15133 29.02889 3 (A)--O -10.24967 15.88647 4 (A)--O -10.24401 15.88721 5 (A)--O -10.19633 15.88369 6 (A)--O -9.44674 21.54784 7 (A)--O -7.21070 20.53551 8 (A)--O -7.20086 20.55404 9 (A)--O -7.20078 20.55498 10 (A)--O -1.02381 2.49758 11 (A)--O -0.85424 2.23776 12 (A)--O -0.77174 1.95460 13 (A)--O -0.66579 1.93423 14 (A)--O -0.60330 1.34383 15 (A)--O -0.51942 1.66091 16 (A)--O -0.49802 0.93479 17 (A)--O -0.44143 1.16072 18 (A)--O -0.44002 1.65072 19 (A)--O -0.40105 1.46287 20 (A)--O -0.38222 2.02184 21 (A)--O -0.36223 1.19805 22 (A)--O -0.33855 1.85783 23 (A)--O -0.29335 2.22046 24 (A)--O -0.29274 2.29807 25 (A)--O -0.27544 2.15316 26 (A)--V 0.02172 2.12785 27 (A)--V 0.06673 1.14891 28 (A)--V 0.09625 1.13753 29 (A)--V 0.12004 0.89110 30 (A)--V 0.14442 1.09643 31 (A)--V 0.15252 1.16802 32 (A)--V 0.17009 0.98702 33 (A)--V 0.19375 1.74537 34 (A)--V 0.19387 1.14631 35 (A)--V 0.22389 1.47438 36 (A)--V 0.24922 1.98159 37 (A)--V 0.39998 2.30966 38 (A)--V 0.44736 2.36500 39 (A)--V 0.46703 2.52295 40 (A)--V 0.46767 2.70131 41 (A)--V 0.50666 2.07040 42 (A)--V 0.53955 2.28081 43 (A)--V 0.54232 1.70146 44 (A)--V 0.58306 2.34826 45 (A)--V 0.60264 1.93421 46 (A)--V 0.64904 2.25407 47 (A)--V 0.66351 2.63786 48 (A)--V 0.71401 2.36014 49 (A)--V 0.73569 2.54285 50 (A)--V 0.81798 2.83714 51 (A)--V 0.82719 2.60329 52 (A)--V 0.85374 2.59263 53 (A)--V 0.86506 2.66849 54 (A)--V 0.88175 2.54869 55 (A)--V 0.89175 2.59778 56 (A)--V 0.90825 2.73797 57 (A)--V 0.91222 2.61744 58 (A)--V 0.93088 2.69572 59 (A)--V 0.97643 2.65335 60 (A)--V 0.98729 3.13272 61 (A)--V 0.99279 2.70886 62 (A)--V 1.00673 2.80501 63 (A)--V 1.13393 2.78880 64 (A)--V 1.16084 2.48389 65 (A)--V 1.21038 2.73036 66 (A)--V 1.35730 2.66834 67 (A)--V 1.45356 2.63848 68 (A)--V 1.46351 2.58400 69 (A)--V 1.46392 2.66667 70 (A)--V 1.61911 2.88859 71 (A)--V 1.73019 2.80794 72 (A)--V 1.75541 2.86543 73 (A)--V 1.81828 3.00808 74 (A)--V 1.89511 3.31436 75 (A)--V 1.93741 3.33970 76 (A)--V 1.95469 3.39621 77 (A)--V 1.96158 3.21443 78 (A)--V 2.05624 3.73056 79 (A)--V 2.15490 3.49824 80 (A)--V 2.16962 3.74746 81 (A)--V 2.27976 3.61852 82 (A)--V 2.33644 3.70208 83 (A)--V 2.41567 3.82121 84 (A)--V 2.42341 3.74886 85 (A)--V 2.44937 3.84094 86 (A)--V 2.56875 4.21336 87 (A)--V 2.70618 4.27748 88 (A)--V 2.86915 4.58776 89 (A)--V 3.74931 10.35550 90 (A)--V 4.09877 10.86079 91 (A)--V 4.24417 11.67832 92 (A)--V 4.31460 12.78824 93 (A)--V 4.46844 10.46421 Total kinetic energy from orbitals= 6.507462720041D+02 Exact polarizability: 60.360 -4.251 40.731 0.008 0.002 36.264 Approx polarizability: 72.515 -7.039 57.795 0.005 0.003 51.028 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003762 0.000212885 0.000000048 2 6 -0.000093171 0.000151044 0.000003314 3 6 0.000316804 0.000319903 0.000004380 4 17 -0.000102629 -0.000313423 0.000000633 5 1 0.000008802 0.000053236 -0.000013897 6 1 0.000009732 0.000054176 0.000012869 7 1 0.000091114 -0.000112784 0.000023544 8 1 0.000087276 -0.000115322 -0.000024835 9 1 -0.000040820 -0.000059891 -0.000034330 10 1 -0.000039439 -0.000057671 0.000031286 11 8 -0.000159379 -0.000070527 -0.000008612 12 1 -0.000082050 -0.000061627 0.000005601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319903 RMS 0.000116791 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000004( 1) 0.000213( 13) 0.000000( 25) 2 C -0.000093( 2) 0.000151( 14) 0.000003( 26) 3 C 0.000317( 3) 0.000320( 15) 0.000004( 27) 4 Cl -0.000103( 4) -0.000313( 16) 0.000001( 28) 5 H 0.000009( 5) 0.000053( 17) -0.000014( 29) 6 H 0.000010( 6) 0.000054( 18) 0.000013( 30) 7 H 0.000091( 7) -0.000113( 19) 0.000024( 31) 8 H 0.000087( 8) -0.000115( 20) -0.000025( 32) 9 H -0.000041( 9) -0.000060( 21) -0.000034( 33) 10 H -0.000039( 10) -0.000058( 22) 0.000031( 34) 11 O -0.000159( 11) -0.000071( 23) -0.000009( 35) 12 H -0.000082( 12) -0.000062( 24) 0.000006( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000319903 RMS 0.000116791 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 218.2272507462 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 218.2272507462 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -653.943461926 A.U. after 9 cycles Convg = 0.8985D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 93 NOA= 25 NOB= 25 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 45.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53536 -19.14378 -10.25210 -10.23922 -10.19509 Alpha occ. eigenvalues -- -9.45188 -7.21576 -7.20605 -7.20598 -1.01644 Alpha occ. eigenvalues -- -0.85779 -0.77121 -0.66497 -0.60185 -0.51352 Alpha occ. eigenvalues -- -0.49696 -0.44015 -0.43973 -0.40130 -0.38113 Alpha occ. eigenvalues -- -0.36081 -0.33380 -0.29839 -0.29732 -0.26857 Alpha virt. eigenvalues -- 0.01845 0.07519 0.09696 0.12045 0.14515 Alpha virt. eigenvalues -- 0.15667 0.17125 0.19649 0.19885 0.22360 Alpha virt. eigenvalues -- 0.25207 0.39378 0.44398 0.46179 0.46217 Alpha virt. eigenvalues -- 0.50627 0.54046 0.54170 0.58520 0.60376 Alpha virt. eigenvalues -- 0.64991 0.66479 0.71664 0.73739 0.82585 Alpha virt. eigenvalues -- 0.82829 0.85345 0.86335 0.88265 0.88760 Alpha virt. eigenvalues -- 0.90841 0.91326 0.93113 0.97975 0.99060 Alpha virt. eigenvalues -- 0.99192 1.00906 1.13178 1.16252 1.21566 Alpha virt. eigenvalues -- 1.36065 1.45654 1.46501 1.46560 1.62134 Alpha virt. eigenvalues -- 1.73743 1.75873 1.82024 1.89658 1.93887 Alpha virt. eigenvalues -- 1.95678 1.96282 2.06092 2.15754 2.16924 Alpha virt. eigenvalues -- 2.28106 2.33835 2.41905 2.42746 2.45477 Alpha virt. eigenvalues -- 2.57176 2.70830 2.87511 3.75699 4.09773 Alpha virt. eigenvalues -- 4.24460 4.31214 4.47009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.191530 0.312712 -0.028544 0.230483 0.368881 0.368882 2 C 0.312712 5.098012 0.351212 -0.054196 -0.034963 -0.034956 3 C -0.028544 0.351212 4.812274 0.004666 -0.002903 -0.002903 4 Cl 0.230483 -0.054196 0.004666 17.012900 -0.046055 -0.046051 5 H 0.368881 -0.034963 -0.002903 -0.046055 0.557098 -0.036868 6 H 0.368882 -0.034956 -0.002903 -0.046051 -0.036868 0.557079 7 H -0.036793 0.374776 -0.033638 0.000515 -0.005255 0.005140 8 H -0.036793 0.374791 -0.033662 0.000516 0.005140 -0.005259 9 H -0.000845 -0.042783 0.361863 -0.000102 0.004921 -0.000647 10 H -0.000829 -0.042868 0.361889 -0.000102 -0.000649 0.004924 11 O 0.002405 -0.050467 0.258185 -0.000060 -0.000030 -0.000030 12 H -0.000285 0.006488 -0.021361 0.000005 0.000002 0.000002 7 8 9 10 11 12 1 C -0.036793 -0.036793 -0.000845 -0.000829 0.002405 -0.000285 2 C 0.374776 0.374791 -0.042783 -0.042868 -0.050467 0.006488 3 C -0.033638 -0.033662 0.361863 0.361889 0.258185 -0.021361 4 Cl 0.000515 0.000516 -0.000102 -0.000102 -0.000060 0.000005 5 H -0.005255 0.005140 0.004921 -0.000649 -0.000030 0.000002 6 H 0.005140 -0.005259 -0.000647 0.004924 -0.000030 0.000002 7 H 0.555778 -0.034546 -0.008000 0.006367 0.003605 -0.000113 8 H -0.034546 0.555771 0.006367 -0.007993 0.003603 -0.000113 9 H -0.008000 0.006367 0.660098 -0.060967 -0.038497 -0.003935 10 H 0.006367 -0.007993 -0.060967 0.660154 -0.038534 -0.003903 11 O 0.003605 0.003603 -0.038497 -0.038534 8.238674 0.234352 12 H -0.000113 -0.000113 -0.003935 -0.003903 0.234352 0.388245 Mulliken atomic charges: 1 1 C -0.370804 2 C -0.257757 3 C -0.027077 4 Cl -0.102517 5 H 0.190679 6 H 0.190686 7 H 0.172163 8 H 0.172176 9 H 0.122528 10 H 0.122512 11 O -0.613207 12 H 0.400618 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.010561 2 C 0.086582 3 C 0.217962 4 Cl -0.102517 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.212588 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.434570 2 C 0.008049 3 C 0.578127 4 Cl -0.368721 5 H -0.040658 6 H -0.040653 7 H -0.009239 8 H -0.009210 9 H -0.098523 10 H -0.098564 11 O -0.601134 12 H 0.245954 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.353259 2 C -0.010400 3 C 0.381041 4 Cl -0.368721 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.355180 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 868.2956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7219 Y= 2.3950 Z= 0.0028 Tot= 3.6256 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7329 YY= -38.1784 ZZ= -37.7716 XY= -3.6267 XZ= -0.0130 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1614 YY= -0.2841 ZZ= 0.1227 XY= -3.6267 XZ= -0.0130 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.7650 YYY= -0.7988 ZZZ= -0.0023 XYY= 1.4504 XXY= 10.8178 XXZ= 0.0175 XZZ= -1.8274 YZZ= 0.3699 YYZ= -0.0002 XYZ= 0.0090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -741.1614 YYYY= -108.2041 ZZZZ= -57.9683 XXXY= -38.8273 XXXZ= -0.3003 YYYX= 2.5996 YYYZ= -0.0226 ZZZX= -0.2591 ZZZY= -0.0139 XXYY= -174.5500 XXZZ= -164.9451 YYZZ= -25.5155 XXYZ= -0.0361 YYXZ= -0.0872 ZZXY= 1.2807 N-N= 2.182272507462D+02 E-N=-1.981762495569D+03 KE= 6.507448358860D+02 Exact polarizability: 60.313 -4.206 40.739 0.008 0.002 36.260 Approx polarizability: 72.423 -6.907 57.803 0.005 0.003 51.026 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001669819 0.000600637 -0.000000600 2 6 0.000191792 -0.000096513 -0.000003163 3 6 -0.001833709 -0.000177050 -0.000005077 4 17 0.001500673 -0.000506484 -0.000000275 5 1 0.000067420 -0.000032955 0.000013410 6 1 0.000066065 -0.000032602 -0.000012364 7 1 -0.000056721 -0.000140129 -0.000017581 8 1 -0.000052219 -0.000139795 0.000018800 9 1 0.000165791 0.000023334 0.000015070 10 1 0.000163259 0.000024493 -0.000012274 11 8 0.001674847 0.000664214 0.000009883 12 1 -0.000217379 -0.000187150 -0.000005829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001833709 RMS 0.000590177 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 218.2272507462 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 218.2272507462 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -653.939845514 A.U. after 9 cycles Convg = 0.9049D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 93 NOA= 25 NOB= 25 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 45.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.52520 -19.15890 -10.24882 -10.24724 -10.19760 Alpha occ. eigenvalues -- -9.44161 -7.20567 -7.19569 -7.19560 -1.03122 Alpha occ. eigenvalues -- -0.85085 -0.77233 -0.66671 -0.60461 -0.52536 Alpha occ. eigenvalues -- -0.49947 -0.44293 -0.44050 -0.40082 -0.38307 Alpha occ. eigenvalues -- -0.36355 -0.34301 -0.28897 -0.28800 -0.28162 Alpha virt. eigenvalues -- 0.02464 0.05800 0.09544 0.11922 0.14364 Alpha virt. eigenvalues -- 0.14886 0.16900 0.18874 0.19154 0.22418 Alpha virt. eigenvalues -- 0.24639 0.40584 0.45080 0.47160 0.47350 Alpha virt. eigenvalues -- 0.50709 0.53883 0.54266 0.58101 0.60168 Alpha virt. eigenvalues -- 0.64817 0.66230 0.71144 0.73404 0.81008 Alpha virt. eigenvalues -- 0.82502 0.85480 0.86664 0.88090 0.89576 Alpha virt. eigenvalues -- 0.90334 0.91615 0.93070 0.97109 0.98261 Alpha virt. eigenvalues -- 0.99481 1.00666 1.13612 1.15931 1.20513 Alpha virt. eigenvalues -- 1.35387 1.45044 1.46155 1.46283 1.61692 Alpha virt. eigenvalues -- 1.72291 1.75213 1.81630 1.89357 1.93581 Alpha virt. eigenvalues -- 1.95272 1.96035 2.05159 2.15219 2.17001 Alpha virt. eigenvalues -- 2.27837 2.33461 2.41205 2.41947 2.44415 Alpha virt. eigenvalues -- 2.56577 2.70408 2.86319 3.74161 4.09968 Alpha virt. eigenvalues -- 4.24357 4.31726 4.46686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185193 0.314632 -0.029094 0.236848 0.368740 0.368742 2 C 0.314632 5.095596 0.348713 -0.053935 -0.035872 -0.035862 3 C -0.029094 0.348713 4.829123 0.004795 -0.003178 -0.003179 4 Cl 0.236848 -0.053935 0.004795 16.978782 -0.045550 -0.045546 5 H 0.368740 -0.035872 -0.003178 -0.045550 0.558455 -0.037228 6 H 0.368742 -0.035862 -0.003179 -0.045546 -0.037228 0.558416 7 H -0.036027 0.375286 -0.034779 0.000851 -0.005308 0.005142 8 H -0.036025 0.375304 -0.034802 0.000851 0.005142 -0.005311 9 H -0.000542 -0.041946 0.361414 -0.000101 0.004883 -0.000629 10 H -0.000528 -0.042023 0.361445 -0.000100 -0.000631 0.004887 11 O 0.002325 -0.049324 0.253850 -0.000058 -0.000030 -0.000030 12 H -0.000293 0.006602 -0.022399 0.000005 0.000003 0.000003 7 8 9 10 11 12 1 C -0.036027 -0.036025 -0.000542 -0.000528 0.002325 -0.000293 2 C 0.375286 0.375304 -0.041946 -0.042023 -0.049324 0.006602 3 C -0.034779 -0.034802 0.361414 0.361445 0.253850 -0.022399 4 Cl 0.000851 0.000851 -0.000101 -0.000100 -0.000058 0.000005 5 H -0.005308 0.005142 0.004883 -0.000631 -0.000030 0.000003 6 H 0.005142 -0.005311 -0.000629 0.004887 -0.000030 0.000003 7 H 0.555476 -0.034352 -0.007860 0.006339 0.003352 -0.000115 8 H -0.034352 0.555451 0.006339 -0.007852 0.003349 -0.000115 9 H -0.007860 0.006339 0.662277 -0.061137 -0.038757 -0.004084 10 H 0.006339 -0.007852 -0.061137 0.662298 -0.038791 -0.004052 11 O 0.003352 0.003349 -0.038757 -0.038791 8.248291 0.230647 12 H -0.000115 -0.000115 -0.004084 -0.004052 0.230647 0.404558 Mulliken atomic charges: 1 1 C -0.373971 2 C -0.257171 3 C -0.031907 4 Cl -0.076841 5 H 0.190573 6 H 0.190596 7 H 0.171995 8 H 0.172021 9 H 0.120142 10 H 0.120146 11 O -0.614824 12 H 0.389241 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007197 2 C 0.086845 3 C 0.208381 4 Cl -0.076841 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.225583 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.420530 2 C 0.011708 3 C 0.577035 4 Cl -0.335367 5 H -0.040928 6 H -0.040910 7 H -0.009541 8 H -0.009503 9 H -0.100023 10 H -0.100046 11 O -0.598920 12 H 0.225965 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.338692 2 C -0.007336 3 C 0.376966 4 Cl -0.335367 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.372956 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 868.3953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1421 Y= 2.3542 Z= 0.0029 Tot= 3.1829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8695 YY= -38.1824 ZZ= -37.7651 XY= -3.6820 XZ= -0.0129 YZ= -0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0695 YY= -0.2434 ZZ= 0.1739 XY= -3.6820 XZ= -0.0129 YZ= -0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.0739 YYY= -0.8796 ZZZ= -0.0023 XYY= 1.9352 XXY= 10.5893 XXZ= 0.0197 XZZ= -1.5107 YZZ= 0.3336 YYZ= -0.0002 XYZ= 0.0091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -746.4429 YYYY= -108.2236 ZZZZ= -57.9546 XXXY= -39.7258 XXXZ= -0.3013 YYYX= 2.5755 YYYZ= -0.0229 ZZZX= -0.2586 ZZZY= -0.0142 XXYY= -174.5872 XXZZ= -164.8867 YYZZ= -25.5338 XXYZ= -0.0372 YYXZ= -0.0871 ZZXY= 1.2982 N-N= 2.182272507462D+02 E-N=-1.981737511504D+03 KE= 6.507477198782D+02 Exact polarizability: 60.435 -4.300 40.723 0.008 0.002 36.266 Approx polarizability: 72.650 -7.171 57.792 0.005 0.003 51.031 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001370193 -0.000255445 0.000000495 2 6 -0.000220932 0.000437011 -0.000003460 3 6 0.000931852 0.000307506 -0.000003664 4 17 -0.000894588 0.000128409 -0.000000984 5 1 -0.000147802 0.000104933 0.000019221 6 1 -0.000149053 0.000104909 -0.000018211 7 1 0.000052890 -0.000148509 -0.000024995 8 1 0.000057572 -0.000148072 0.000026357 9 1 -0.000027553 -0.000067133 0.000057574 10 1 -0.000029911 -0.000066507 -0.000054278 11 8 -0.001322182 -0.000604012 0.000007279 12 1 0.000379513 0.000206912 -0.000005334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370193 RMS 0.000421543 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 218.2272507462 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 218.2272507462 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -653.939853169 A.U. after 9 cycles Convg = 0.6801D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 93 NOA= 25 NOB= 25 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 45.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53036 -19.15118 -10.25111 -10.24534 -10.19583 Alpha occ. eigenvalues -- -9.44680 -7.21080 -7.20090 -7.20082 -1.02379 Alpha occ. eigenvalues -- -0.85466 -0.77198 -0.66678 -0.60390 -0.51988 Alpha occ. eigenvalues -- -0.49882 -0.44289 -0.44042 -0.40120 -0.38225 Alpha occ. eigenvalues -- -0.36204 -0.33854 -0.29345 -0.29274 -0.27555 Alpha virt. eigenvalues -- 0.02118 0.06559 0.09407 0.11813 0.14357 Alpha virt. eigenvalues -- 0.15232 0.16747 0.19280 0.19431 0.22315 Alpha virt. eigenvalues -- 0.24875 0.40064 0.44762 0.46661 0.46796 Alpha virt. eigenvalues -- 0.50576 0.53874 0.54190 0.58220 0.60212 Alpha virt. eigenvalues -- 0.64856 0.66351 0.71300 0.73522 0.81830 Alpha virt. eigenvalues -- 0.82542 0.85206 0.86362 0.88247 0.89158 Alpha virt. eigenvalues -- 0.90638 0.91177 0.93166 0.97634 0.98780 Alpha virt. eigenvalues -- 0.99252 1.00678 1.13404 1.16081 1.20998 Alpha virt. eigenvalues -- 1.35739 1.45303 1.46316 1.46340 1.61861 Alpha virt. eigenvalues -- 1.73066 1.75516 1.81764 1.89477 1.93695 Alpha virt. eigenvalues -- 1.95397 1.96111 2.05539 2.15415 2.16873 Alpha virt. eigenvalues -- 2.27923 2.33608 2.41535 2.42286 2.44943 Alpha virt. eigenvalues -- 2.56850 2.70584 2.86900 3.74984 4.09808 Alpha virt. eigenvalues -- 4.24353 4.31398 4.46821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.191226 0.311434 -0.028489 0.235633 0.367500 0.367501 2 C 0.311434 5.097690 0.349868 -0.054044 -0.035623 -0.035615 3 C -0.028489 0.349868 4.821163 0.004709 -0.003129 -0.003129 4 Cl 0.235633 -0.054044 0.004709 16.989047 -0.046152 -0.046149 5 H 0.367500 -0.035623 -0.003129 -0.046152 0.566365 -0.038302 6 H 0.367501 -0.035615 -0.003129 -0.046149 -0.038302 0.566344 7 H -0.036328 0.376328 -0.034045 0.000639 -0.005297 0.005146 8 H -0.036328 0.376343 -0.034070 0.000640 0.005146 -0.005301 9 H -0.000781 -0.042448 0.359315 -0.000104 0.005061 -0.000655 10 H -0.000767 -0.042531 0.359337 -0.000104 -0.000657 0.005065 11 O 0.002393 -0.050164 0.257699 -0.000059 -0.000031 -0.000031 12 H -0.000293 0.006565 -0.021592 0.000005 0.000003 0.000003 7 8 9 10 11 12 1 C -0.036328 -0.036328 -0.000781 -0.000767 0.002393 -0.000293 2 C 0.376328 0.376343 -0.042448 -0.042531 -0.050164 0.006565 3 C -0.034045 -0.034070 0.359315 0.359337 0.257699 -0.021592 4 Cl 0.000639 0.000640 -0.000104 -0.000104 -0.000059 0.000005 5 H -0.005297 0.005146 0.005061 -0.000657 -0.000031 0.000003 6 H 0.005146 -0.005301 -0.000655 0.005065 -0.000031 0.000003 7 H 0.547542 -0.033310 -0.007945 0.006354 0.003429 -0.000112 8 H -0.033310 0.547540 0.006355 -0.007937 0.003426 -0.000112 9 H -0.007945 0.006355 0.671101 -0.062763 -0.038803 -0.004101 10 H 0.006354 -0.007937 -0.062763 0.671168 -0.038841 -0.004068 11 O 0.003429 0.003426 -0.038803 -0.038841 8.237652 0.231873 12 H -0.000112 -0.000112 -0.004101 -0.004068 0.231873 0.398050 Mulliken atomic charges: 1 1 C -0.372700 2 C -0.257802 3 C -0.027636 4 Cl -0.084060 5 H 0.185116 6 H 0.185125 7 H 0.177600 8 H 0.177608 9 H 0.115767 10 H 0.115744 11 O -0.608542 12 H 0.393780 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002460 2 C 0.097406 3 C 0.203875 4 Cl -0.084060 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.214761 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.429379 2 C 0.005702 3 C 0.581762 4 Cl -0.345903 5 H -0.046120 6 H -0.046114 7 H -0.004548 8 H -0.004523 9 H -0.104819 10 H -0.104867 11 O -0.594558 12 H 0.234611 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.337145 2 C -0.003369 3 C 0.372075 4 Cl -0.345903 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.359948 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 868.3504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4117 Y= 2.1789 Z= 0.0028 Tot= 3.2503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7121 YY= -38.2480 ZZ= -37.7965 XY= -3.6033 XZ= -0.0128 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2068 YY= -0.3292 ZZ= 0.1224 XY= -3.6033 XZ= -0.0128 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.1625 YYY= -1.3433 ZZZ= -0.0024 XYY= 1.7399 XXY= 10.0493 XXZ= 0.0185 XZZ= -1.6232 YZZ= 0.1407 YYZ= 0.0000 XYZ= 0.0087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -742.6706 YYYY= -108.5787 ZZZZ= -58.0627 XXXY= -38.8491 XXXZ= -0.2994 YYYX= 2.7309 YYYZ= -0.0225 ZZZX= -0.2587 ZZZY= -0.0140 XXYY= -174.5992 XXZZ= -164.9929 YYZZ= -25.6568 XXYZ= -0.0363 YYXZ= -0.0872 ZZXY= 1.3685 N-N= 2.182272507462D+02 E-N=-1.981730952712D+03 KE= 6.507459311440D+02 Exact polarizability: 60.408 -4.244 40.800 0.008 0.002 36.321 Approx polarizability: 72.604 -7.027 57.934 0.005 0.003 51.111 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288620 -0.000381712 0.000000065 2 6 -0.000051753 0.000136071 -0.000003260 3 6 -0.000917962 -0.000948233 -0.000004593 4 17 0.000074545 0.000270899 -0.000000690 5 1 -0.000146513 0.000110582 0.000181175 6 1 -0.000147664 0.000111039 -0.000180233 7 1 -0.000012128 -0.000128096 -0.000177407 8 1 -0.000007588 -0.000128164 0.000178577 9 1 0.000096239 0.000182645 0.000287967 10 1 0.000094228 0.000184765 -0.000285113 11 8 0.000756945 0.000958500 0.000008555 12 1 -0.000026970 -0.000368295 -0.000005044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958500 RMS 0.000340691 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 218.2272507462 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 218.2272507462 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -653.943384164 A.U. after 9 cycles Convg = 0.6591D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 93 NOA= 25 NOB= 25 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 45.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53019 -19.15150 -10.24824 -10.24269 -10.19686 Alpha occ. eigenvalues -- -9.44669 -7.21062 -7.20083 -7.20075 -1.02385 Alpha occ. eigenvalues -- -0.85383 -0.77153 -0.66482 -0.60271 -0.51897 Alpha occ. eigenvalues -- -0.49725 -0.43999 -0.43964 -0.40089 -0.38219 Alpha occ. eigenvalues -- -0.36242 -0.33856 -0.29325 -0.29276 -0.27534 Alpha virt. eigenvalues -- 0.02222 0.06781 0.09833 0.12177 0.14433 Alpha virt. eigenvalues -- 0.15375 0.17261 0.19366 0.19474 0.22461 Alpha virt. eigenvalues -- 0.24968 0.39924 0.44709 0.46737 0.46751 Alpha virt. eigenvalues -- 0.50755 0.54034 0.54273 0.58394 0.60315 Alpha virt. eigenvalues -- 0.64949 0.66352 0.71504 0.73614 0.81764 Alpha virt. eigenvalues -- 0.82895 0.85528 0.86641 0.88109 0.89190 Alpha virt. eigenvalues -- 0.91012 0.91274 0.93008 0.97651 0.98677 Alpha virt. eigenvalues -- 0.99311 1.00673 1.13382 1.16087 1.21077 Alpha virt. eigenvalues -- 1.35720 1.45407 1.46386 1.46442 1.61959 Alpha virt. eigenvalues -- 1.72970 1.75565 1.81892 1.89544 1.93785 Alpha virt. eigenvalues -- 1.95541 1.96204 2.05708 2.15563 2.17050 Alpha virt. eigenvalues -- 2.28029 2.33680 2.41596 2.42395 2.44931 Alpha virt. eigenvalues -- 2.56899 2.70650 2.86929 3.74877 4.09944 Alpha virt. eigenvalues -- 4.24479 4.31522 4.46867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185173 0.316103 -0.029165 0.231906 0.370063 0.370065 2 C 0.316103 5.095338 0.350439 -0.054078 -0.035202 -0.035193 3 C -0.029165 0.350439 4.819913 0.004752 -0.002963 -0.002963 4 Cl 0.231906 -0.054078 0.004752 17.002430 -0.045451 -0.045446 5 H 0.370063 -0.035202 -0.002963 -0.045451 0.549283 -0.035799 6 H 0.370065 -0.035193 -0.002963 -0.045446 -0.035799 0.549246 7 H -0.036498 0.373695 -0.034373 0.000723 -0.005258 0.005132 8 H -0.036497 0.373714 -0.034395 0.000724 0.005133 -0.005262 9 H -0.000614 -0.042280 0.363887 -0.000099 0.004741 -0.000621 10 H -0.000599 -0.042359 0.363922 -0.000099 -0.000622 0.004744 11 O 0.002338 -0.049638 0.254375 -0.000059 -0.000028 -0.000028 12 H -0.000286 0.006528 -0.022149 0.000005 0.000003 0.000002 7 8 9 10 11 12 1 C -0.036498 -0.036497 -0.000614 -0.000599 0.002338 -0.000286 2 C 0.373695 0.373714 -0.042280 -0.042359 -0.049638 0.006528 3 C -0.034373 -0.034395 0.363887 0.363922 0.254375 -0.022149 4 Cl 0.000723 0.000724 -0.000099 -0.000099 -0.000059 0.000005 5 H -0.005258 0.005133 0.004741 -0.000622 -0.000028 0.000003 6 H 0.005132 -0.005262 -0.000621 0.004744 -0.000028 0.000002 7 H 0.563793 -0.035587 -0.007910 0.006347 0.003525 -0.000116 8 H -0.035587 0.563763 0.006348 -0.007901 0.003523 -0.000116 9 H -0.007910 0.006348 0.651405 -0.059358 -0.038446 -0.003920 10 H 0.006347 -0.007901 -0.059358 0.651416 -0.038479 -0.003889 11 O 0.003525 0.003523 -0.038446 -0.038479 8.249224 0.233251 12 H -0.000116 -0.000116 -0.003920 -0.003889 0.233251 0.394527 Mulliken atomic charges: 1 1 C -0.371991 2 C -0.257068 3 C -0.031279 4 Cl -0.095308 5 H 0.196101 6 H 0.196122 7 H 0.166526 8 H 0.166555 9 H 0.126865 10 H 0.126876 11 O -0.619558 12 H 0.396160 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020232 2 C 0.076013 3 C 0.222461 4 Cl -0.095308 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.223398 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.425572 2 C 0.014325 3 C 0.573403 4 Cl -0.358039 5 H -0.035508 6 H -0.035492 7 H -0.014292 8 H -0.014251 9 H -0.093776 10 H -0.093793 11 O -0.605703 12 H 0.237555 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.354571 2 C -0.014218 3 C 0.385834 4 Cl -0.358039 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.368148 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 868.3388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4526 Y= 2.5702 Z= 0.0028 Tot= 3.5526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8863 YY= -38.1137 ZZ= -37.7409 XY= -3.7058 XZ= -0.0131 YZ= -0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0273 YY= -0.2001 ZZ= 0.1727 XY= -3.7058 XZ= -0.0131 YZ= -0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.6879 YYY= -0.3364 ZZZ= -0.0021 XYY= 1.6463 XXY= 11.3573 XXZ= 0.0188 XZZ= -1.7147 YZZ= 0.5621 YYZ= -0.0003 XYZ= 0.0094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -744.8335 YYYY= -107.8543 ZZZZ= -57.8633 XXXY= -39.7097 XXXZ= -0.3023 YYYX= 2.4441 YYYZ= -0.0231 ZZZX= -0.2590 ZZZY= -0.0141 XXYY= -174.5380 XXZZ= -164.8376 YYZZ= -25.3951 XXYZ= -0.0370 YYXZ= -0.0871 ZZXY= 1.2108 N-N= 2.182272507462D+02 E-N=-1.981769075165D+03 KE= 6.507465530891D+02 Exact polarizability: 60.314 -4.261 40.662 0.008 0.002 36.206 Approx polarizability: 72.431 -7.049 57.662 0.005 0.003 50.947 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000557192 0.000704091 -0.000000149 2 6 0.000010092 0.000228557 -0.000003390 3 6 0.000023377 0.001047798 -0.000004142 4 17 0.000476890 -0.000650938 -0.000000575 5 1 0.000066017 -0.000022795 -0.000146730 6 1 0.000064549 -0.000022905 0.000147837 7 1 0.000009166 -0.000175976 0.000136532 8 1 0.000013804 -0.000175108 -0.000135107 9 1 0.000041911 -0.000211536 -0.000213370 10 1 0.000039015 -0.000211816 0.000216584 11 8 -0.000418562 -0.000885895 0.000008667 12 1 0.000230934 0.000376524 -0.000006157 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047798 RMS 0.000337493 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 218.2272507462 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 218.2272507462 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -653.941608580 A.U. after 8 cycles Convg = 0.4550D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 93 NOA= 25 NOB= 25 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 45.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53027 -19.15133 -10.24968 -10.24402 -10.19634 Alpha occ. eigenvalues -- -9.44674 -7.21071 -7.20087 -7.20079 -1.02382 Alpha occ. eigenvalues -- -0.85425 -0.77175 -0.66580 -0.60331 -0.51943 Alpha occ. eigenvalues -- -0.49803 -0.44147 -0.43999 -0.40105 -0.38222 Alpha occ. eigenvalues -- -0.36224 -0.33855 -0.29336 -0.29274 -0.27544 Alpha virt. eigenvalues -- 0.02170 0.06670 0.09605 0.12025 0.14423 Alpha virt. eigenvalues -- 0.15237 0.17027 0.19345 0.19431 0.22389 Alpha virt. eigenvalues -- 0.24922 0.39993 0.44735 0.46689 0.46785 Alpha virt. eigenvalues -- 0.50666 0.53954 0.54232 0.58306 0.60263 Alpha virt. eigenvalues -- 0.64903 0.66350 0.71401 0.73569 0.81797 Alpha virt. eigenvalues -- 0.82717 0.85369 0.86507 0.88171 0.89175 Alpha virt. eigenvalues -- 0.90827 0.91219 0.93094 0.97643 0.98729 Alpha virt. eigenvalues -- 0.99280 1.00673 1.13393 1.16084 1.21038 Alpha virt. eigenvalues -- 1.35730 1.45355 1.46343 1.46399 1.61910 Alpha virt. eigenvalues -- 1.73018 1.75540 1.81829 1.89511 1.93740 Alpha virt. eigenvalues -- 1.95469 1.96157 2.05623 2.15489 2.16961 Alpha virt. eigenvalues -- 2.27976 2.33644 2.41566 2.42340 2.44937 Alpha virt. eigenvalues -- 2.56874 2.70617 2.86914 3.74931 4.09876 Alpha virt. eigenvalues -- 4.24416 4.31459 4.46844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.188122 0.313848 -0.028833 0.233792 0.367466 0.370073 2 C 0.313848 5.096418 0.350216 -0.054065 -0.035993 -0.034830 3 C -0.028833 0.350216 4.820471 0.004730 -0.003118 -0.002972 4 Cl 0.233792 -0.054065 0.004730 16.995728 -0.046429 -0.045170 5 H 0.367466 -0.035993 -0.003118 -0.046429 0.567123 -0.037037 6 H 0.370073 -0.034830 -0.002972 -0.045170 -0.037037 0.548519 7 H -0.037088 0.373629 -0.034806 0.000822 -0.005374 0.005146 8 H -0.035748 0.376378 -0.033642 0.000542 0.005133 -0.005187 9 H -0.000717 -0.043098 0.358878 -0.000105 0.005021 -0.000638 10 H -0.000661 -0.041721 0.364312 -0.000097 -0.000639 0.004783 11 O 0.002365 -0.049902 0.256073 -0.000059 -0.000031 -0.000029 12 H -0.000289 0.006546 -0.021873 0.000005 0.000003 0.000002 7 8 9 10 11 12 1 C -0.037088 -0.035748 -0.000717 -0.000661 0.002365 -0.000289 2 C 0.373629 0.376378 -0.043098 -0.041721 -0.049902 0.006546 3 C -0.034806 -0.033642 0.358878 0.364312 0.256073 -0.021873 4 Cl 0.000822 0.000542 -0.000105 -0.000097 -0.000059 0.000005 5 H -0.005374 0.005133 0.005021 -0.000639 -0.000031 0.000003 6 H 0.005146 -0.005187 -0.000638 0.004783 -0.000029 0.000002 7 H 0.565432 -0.034434 -0.008078 0.006352 0.003549 -0.000119 8 H -0.034434 0.545913 0.006350 -0.007772 0.003404 -0.000110 9 H -0.008078 0.006350 0.672659 -0.061044 -0.039207 -0.004064 10 H 0.006352 -0.007772 -0.061044 0.649938 -0.038088 -0.003924 11 O 0.003549 0.003404 -0.039207 -0.038088 8.243405 0.232567 12 H -0.000119 -0.000110 -0.004064 -0.003924 0.232567 0.396289 Mulliken atomic charges: 1 1 C -0.372329 2 C -0.257426 3 C -0.029436 4 Cl -0.089692 5 H 0.183876 6 H 0.197341 7 H 0.164967 8 H 0.179173 9 H 0.114044 10 H 0.128561 11 O -0.614047 12 H 0.394968 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008888 2 C 0.086714 3 C 0.213169 4 Cl -0.089692 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.219079 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.427480 2 C 0.010020 3 C 0.577596 4 Cl -0.351979 5 H -0.046283 6 H -0.035340 7 H -0.014639 8 H -0.004167 9 H -0.105425 10 H -0.093221 11 O -0.600121 12 H 0.236079 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.345858 2 C -0.008786 3 C 0.378950 4 Cl -0.351979 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.364043 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 868.3448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4322 Y= 2.3746 Z= -0.1713 Tot= 3.4034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7993 YY= -38.1807 ZZ= -37.7690 XY= -3.6546 XZ= 0.0335 YZ= -0.0578 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1170 YY= -0.2644 ZZ= 0.1474 XY= -3.6546 XZ= 0.0335 YZ= -0.0578 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.4253 YYY= -0.8395 ZZZ= -0.3579 XYY= 1.6931 XXY= 10.7031 XXZ= -0.4712 XZZ= -1.6691 YZZ= 0.3511 YYZ= -0.2557 XYZ= 0.0516 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -743.7520 YYYY= -108.2156 ZZZZ= -57.9645 XXXY= -39.2793 XXXZ= -0.0382 YYYX= 2.5873 YYYZ= -0.2219 ZZZX= -0.1365 ZZZY= -0.1563 XXYY= -174.5679 XXZZ= -164.9163 YYZZ= -25.5262 XXYZ= -0.1945 YYXZ= 0.0165 ZZXY= 1.2898 N-N= 2.182272507462D+02 E-N=-1.981749969879D+03 KE= 6.507462379166D+02 Exact polarizability: 60.360 -4.253 40.731 0.005 0.060 36.263 Approx polarizability: 72.516 -7.039 57.797 0.013 0.087 51.030 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133430 0.000158168 -0.000360653 2 6 -0.000020910 0.000183766 -0.000219976 3 6 -0.000448940 0.000045448 -0.000898017 4 17 0.000275075 -0.000182513 0.000336393 5 1 -0.000083468 0.000180245 0.000078520 6 1 0.000002083 -0.000101385 0.000036250 7 1 0.000016877 -0.000278792 0.000068486 8 1 -0.000015369 -0.000017092 0.000101539 9 1 0.000068183 0.000186365 0.000312073 10 1 0.000066472 -0.000221660 0.000228255 11 8 0.000171040 0.000044456 0.000990071 12 1 0.000102388 0.000002996 -0.000672942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990071 RMS 0.000305308 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 218.2272507462 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 218.2272507462 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -653.941612800 A.U. after 8 cycles Convg = 0.5162D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 93 NOA= 25 NOB= 25 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 45.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53027 -19.15134 -10.24967 -10.24402 -10.19634 Alpha occ. eigenvalues -- -9.44674 -7.21070 -7.20086 -7.20078 -1.02382 Alpha occ. eigenvalues -- -0.85424 -0.77175 -0.66580 -0.60331 -0.51943 Alpha occ. eigenvalues -- -0.49803 -0.44147 -0.44000 -0.40105 -0.38222 Alpha occ. eigenvalues -- -0.36224 -0.33856 -0.29336 -0.29274 -0.27545 Alpha virt. eigenvalues -- 0.02171 0.06670 0.09606 0.12025 0.14423 Alpha virt. eigenvalues -- 0.15236 0.17027 0.19352 0.19424 0.22389 Alpha virt. eigenvalues -- 0.24922 0.39993 0.44735 0.46690 0.46785 Alpha virt. eigenvalues -- 0.50666 0.53954 0.54232 0.58306 0.60263 Alpha virt. eigenvalues -- 0.64903 0.66350 0.71401 0.73569 0.81796 Alpha virt. eigenvalues -- 0.82717 0.85370 0.86507 0.88171 0.89175 Alpha virt. eigenvalues -- 0.90827 0.91219 0.93094 0.97642 0.98728 Alpha virt. eigenvalues -- 0.99280 1.00673 1.13393 1.16084 1.21038 Alpha virt. eigenvalues -- 1.35729 1.45355 1.46336 1.46405 1.61910 Alpha virt. eigenvalues -- 1.73018 1.75540 1.81829 1.89511 1.93740 Alpha virt. eigenvalues -- 1.95469 1.96157 2.05623 2.15489 2.16961 Alpha virt. eigenvalues -- 2.27976 2.33643 2.41566 2.42340 2.44936 Alpha virt. eigenvalues -- 2.56874 2.70617 2.86914 3.74930 4.09876 Alpha virt. eigenvalues -- 4.24416 4.31459 4.46844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.188115 0.313853 -0.028834 0.233793 0.370072 0.367469 2 C 0.313853 5.096410 0.350219 -0.054065 -0.034839 -0.035985 3 C -0.028834 0.350219 4.820477 0.004730 -0.002972 -0.003118 4 Cl 0.233793 -0.054065 0.004730 16.995715 -0.045173 -0.046425 5 H 0.370072 -0.034839 -0.002972 -0.045173 0.548541 -0.037036 6 H 0.367469 -0.035985 -0.003118 -0.046425 -0.037036 0.567086 7 H -0.035748 0.376361 -0.033620 0.000541 -0.005183 0.005132 8 H -0.037087 0.373645 -0.034831 0.000823 0.005146 -0.005378 9 H -0.000675 -0.041640 0.364289 -0.000098 0.004779 -0.000637 10 H -0.000703 -0.043179 0.358912 -0.000105 -0.000640 0.005024 11 O 0.002365 -0.049901 0.256068 -0.000059 -0.000029 -0.000031 12 H -0.000289 0.006546 -0.021875 0.000005 0.000002 0.000003 7 8 9 10 11 12 1 C -0.035748 -0.037087 -0.000675 -0.000703 0.002365 -0.000289 2 C 0.376361 0.373645 -0.041640 -0.043179 -0.049901 0.006546 3 C -0.033620 -0.034831 0.364289 0.358912 0.256068 -0.021875 4 Cl 0.000541 0.000823 -0.000098 -0.000105 -0.000059 0.000005 5 H -0.005183 0.005146 0.004779 -0.000640 -0.000029 0.000002 6 H 0.005132 -0.005378 -0.000637 0.005024 -0.000031 0.000003 7 H 0.545940 -0.034435 -0.007779 0.006350 0.003406 -0.000110 8 H -0.034435 0.565428 0.006352 -0.008069 0.003547 -0.000119 9 H -0.007779 0.006352 0.649879 -0.061040 -0.038053 -0.003955 10 H 0.006350 -0.008069 -0.061040 0.672675 -0.039242 -0.004032 11 O 0.003406 0.003547 -0.038053 -0.039242 8.243429 0.232570 12 H -0.000110 -0.000119 -0.003955 -0.004032 0.232570 0.396281 Mulliken atomic charges: 1 1 C -0.372331 2 C -0.257423 3 C -0.029444 4 Cl -0.089683 5 H 0.197331 6 H 0.183896 7 H 0.179146 8 H 0.164977 9 H 0.128578 10 H 0.114049 11 O -0.614070 12 H 0.394974 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008897 2 C 0.086700 3 C 0.213183 4 Cl -0.089683 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.219097 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.427470 2 C 0.010029 3 C 0.577586 4 Cl -0.351966 5 H -0.035346 6 H -0.046267 7 H -0.004208 8 H -0.014613 9 H -0.093177 10 H -0.105446 11 O -0.600146 12 H 0.236084 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.345858 2 C -0.008792 3 C 0.378963 4 Cl -0.351966 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.364063 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 868.3447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4321 Y= 2.3746 Z= 0.1770 Tot= 3.4037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7992 YY= -38.1808 ZZ= -37.7688 XY= -3.6548 XZ= -0.0594 YZ= 0.0521 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1171 YY= -0.2646 ZZ= 0.1474 XY= -3.6548 XZ= -0.0594 YZ= 0.0521 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.4244 YYY= -0.8400 ZZZ= 0.3533 XYY= 1.6933 XXY= 10.7036 XXZ= 0.5084 XZZ= -1.6686 YZZ= 0.3516 YYZ= 0.2554 XYZ= -0.0335 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -743.7504 YYYY= -108.2164 ZZZZ= -57.9637 XXXY= -39.2815 XXXZ= -0.5635 YYYX= 2.5874 YYYZ= 0.1763 ZZZX= -0.3812 ZZZY= 0.1282 XXYY= -174.5682 XXZZ= -164.9155 YYZZ= -25.5261 XXYZ= 0.1212 YYXZ= -0.1908 ZZXY= 1.2895 N-N= 2.182272507462D+02 E-N=-1.981750009908D+03 KE= 6.507462366741D+02 Exact polarizability: 60.360 -4.253 40.731 0.011 -0.056 36.263 Approx polarizability: 72.516 -7.039 57.797 -0.004 -0.080 51.029 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132558 0.000157857 0.000360535 2 6 -0.000021232 0.000183818 0.000213387 3 6 -0.000447652 0.000045372 0.000889199 4 17 0.000274361 -0.000182284 -0.000337645 5 1 0.000003434 -0.000101492 -0.000035502 6 1 -0.000084738 0.000180459 -0.000077185 7 1 -0.000019818 -0.000017357 -0.000099900 8 1 0.000021606 -0.000278294 -0.000067586 9 1 0.000069213 -0.000222354 -0.000226108 10 1 0.000066008 0.000187443 -0.000308071 11 8 0.000168477 0.000045139 -0.000972868 12 1 0.000102899 0.000001694 0.000661744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972868 RMS 0.000302005 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= 2.5102289317D-04 Isotropic polarizability= 45.79 Bohr**3. 1 2 3 1 0.603641D+02 2 -0.425257D+01 0.407299D+02 3 0.786804D-02 0.172868D-02 0.362624D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.1694464710D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 4.8188190212D-04 Max difference in off-diagonal hyperpolarizabilities= 2.2031569276D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.322485D+02 K= 2 block: 1 2 1 0.248476D+02 2 0.434109D+01 0.363155D+02 K= 3 block: 1 2 3 1 0.517762D-01 2 -0.100787D-01 -0.220965D-01 3 -0.150503D+01 0.306058D+02 0.832776D-01 Full mass-weighted force constant matrix: Low frequencies --- -0.0038 -0.0036 0.0010 4.8943 8.5043 12.6309 Low frequencies --- 104.9562 115.2514 164.6341 Diagonal vibrational polarizability: 8.5014693 3.0971866 51.0743200 Diagonal vibrational hyperpolarizability: -58.6248555 12.4333727 0.1628252 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 -- 104.9435 115.1778 164.6331 Red. masses -- 2.7079 2.4048 5.3089 Frc consts -- 0.0176 0.0188 0.0848 IR Inten -- 0.0129 3.5886 0.7671 Raman Activ -- 0.0866 0.0087 0.7218 Depolar (P) -- 0.7500 0.7500 0.7408 Depolar (U) -- 0.8571 0.8571 0.8511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.00 0.00 0.17 0.08 0.24 0.00 2 6 0.00 0.00 0.28 0.00 0.00 -0.13 0.04 0.30 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 -0.20 -0.07 0.08 0.00 4 17 0.00 0.00 -0.10 0.00 0.00 -0.01 -0.12 -0.13 0.00 5 1 0.12 -0.02 0.17 -0.04 -0.24 0.35 0.19 0.23 0.01 6 1 -0.12 0.02 0.17 0.04 0.24 0.35 0.19 0.23 -0.01 7 1 -0.09 0.20 0.44 -0.13 -0.10 -0.19 0.08 0.29 -0.01 8 1 0.09 -0.20 0.44 0.13 0.10 -0.19 0.08 0.29 0.01 9 1 -0.17 0.17 -0.21 0.09 0.24 -0.37 -0.23 0.06 0.00 10 1 0.17 -0.16 -0.21 -0.09 -0.24 -0.37 -0.23 0.06 0.00 11 8 0.00 0.00 -0.10 0.00 0.00 0.17 0.21 -0.22 0.00 12 1 0.00 0.00 -0.32 0.00 0.00 -0.01 0.06 -0.48 0.00 4 5 6 A A A Frequencies -- 282.3369 328.8902 440.1294 Red. masses -- 1.0802 5.9330 4.0361 Frc consts -- 0.0507 0.3781 0.4606 IR Inten -- 128.2126 3.9933 21.4275 Raman Activ -- 5.9552 5.4244 0.2424 Depolar (P) -- 0.7500 0.3209 0.3496 Depolar (U) -- 0.8571 0.4858 0.5180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.08 -0.03 0.00 0.12 0.23 0.00 2 6 0.00 0.00 0.02 -0.17 0.17 0.00 0.19 0.03 0.00 3 6 0.00 0.00 -0.04 -0.31 0.08 0.00 0.00 -0.23 0.00 4 17 0.00 0.00 0.00 0.26 -0.03 0.00 -0.01 -0.04 0.00 5 1 0.01 -0.01 0.02 0.19 -0.04 0.00 0.16 0.22 0.01 6 1 -0.01 0.01 0.02 0.19 -0.04 0.00 0.16 0.22 -0.01 7 1 -0.03 0.04 0.05 -0.24 0.15 -0.01 0.43 0.04 0.00 8 1 0.03 -0.04 0.05 -0.24 0.15 0.01 0.43 0.04 0.00 9 1 -0.01 0.01 -0.05 -0.42 0.06 0.00 0.04 -0.21 -0.01 10 1 0.01 -0.01 -0.05 -0.42 0.06 0.00 0.04 -0.21 0.01 11 8 0.00 0.00 -0.05 -0.20 -0.10 0.00 -0.29 0.02 0.00 12 1 0.00 0.00 0.99 -0.26 -0.21 0.00 -0.10 0.37 0.00 7 8 9 A A A Frequencies -- 742.5510 775.5081 875.6419 Red. masses -- 6.5930 1.0794 1.1896 Frc consts -- 2.1418 0.3825 0.5374 IR Inten -- 51.0843 1.0740 1.9272 Raman Activ -- 12.8011 0.3501 0.3600 Depolar (P) -- 0.3579 0.7500 0.7500 Depolar (U) -- 0.5271 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.50 -0.34 0.00 0.00 0.00 -0.05 0.00 0.00 0.10 2 6 0.08 0.06 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 3 6 -0.05 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 4 17 -0.15 0.11 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 5 1 0.43 -0.26 -0.05 -0.11 -0.34 0.19 0.01 0.36 -0.16 6 1 0.43 -0.26 0.05 0.10 0.34 0.19 -0.01 -0.36 -0.16 7 1 -0.07 0.01 -0.02 0.03 0.44 0.27 -0.36 0.10 0.06 8 1 -0.07 0.01 0.02 -0.03 -0.44 0.27 0.36 -0.10 0.06 9 1 -0.14 0.04 0.00 0.14 -0.17 0.12 0.24 -0.32 0.18 10 1 -0.14 0.04 0.00 -0.14 0.17 0.12 -0.24 0.32 0.18 11 8 -0.09 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 0.02 12 1 -0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 10 11 12 A A A Frequencies -- 1020.3866 1057.0048 1090.7220 Red. masses -- 2.6785 3.9284 4.5913 Frc consts -- 1.6431 2.5859 3.2182 IR Inten -- 24.2246 8.5756 57.5451 Raman Activ -- 8.2444 3.6629 7.4752 Depolar (P) -- 0.1979 0.7454 0.4309 Depolar (U) -- 0.3304 0.8542 0.6023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.23 0.23 0.00 0.05 0.12 0.00 2 6 -0.19 0.22 0.00 -0.26 -0.22 0.00 -0.07 -0.10 0.00 3 6 0.17 -0.19 0.00 -0.09 -0.11 0.00 0.31 0.27 0.00 4 17 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 5 1 0.10 -0.04 -0.01 0.32 0.25 -0.01 -0.01 0.13 0.00 6 1 0.10 -0.04 0.01 0.32 0.25 0.01 -0.01 0.13 0.00 7 1 -0.32 0.20 -0.01 -0.35 -0.24 0.00 -0.39 -0.08 0.03 8 1 -0.32 0.20 0.01 -0.35 -0.24 0.00 -0.39 -0.08 -0.03 9 1 0.14 -0.19 0.00 0.07 -0.09 0.01 0.35 0.20 0.02 10 1 0.14 -0.19 0.00 0.07 -0.09 -0.01 0.35 0.20 -0.02 11 8 0.00 -0.03 0.00 0.11 0.09 0.00 -0.20 -0.23 0.00 12 1 0.33 0.57 0.00 -0.01 -0.14 0.00 -0.16 -0.10 0.00 13 14 15 A A A Frequencies -- 1107.7336 1218.3080 1241.7684 Red. masses -- 1.2831 1.2680 1.1500 Frc consts -- 0.9276 1.1089 1.0448 IR Inten -- 0.0004 2.7909 34.9252 Raman Activ -- 4.7355 7.0859 8.0234 Depolar (P) -- 0.7500 0.7500 0.7410 Depolar (U) -- 0.8571 0.8571 0.8512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.00 -0.04 -0.03 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 -0.07 -0.08 0.04 0.00 3 6 0.00 0.00 0.08 0.00 0.00 0.13 0.01 -0.02 0.00 4 17 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 0.00 5 1 -0.50 0.28 -0.08 0.33 0.00 -0.01 0.26 -0.04 -0.01 6 1 0.50 -0.28 -0.08 -0.33 0.00 -0.01 0.27 -0.04 0.01 7 1 0.19 0.22 0.07 -0.25 0.13 0.04 0.28 0.07 0.00 8 1 -0.19 -0.22 0.07 0.26 -0.12 0.04 0.27 0.07 0.00 9 1 -0.05 0.22 -0.09 0.36 0.39 -0.12 0.38 0.00 0.01 10 1 0.05 -0.22 -0.09 -0.36 -0.39 -0.12 0.39 0.00 -0.01 11 8 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.02 0.03 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.31 -0.53 0.00 16 17 18 A A A Frequencies -- 1310.4384 1311.9806 1329.2108 Red. masses -- 1.2002 1.2300 1.0739 Frc consts -- 1.2143 1.2474 1.1179 IR Inten -- 0.9911 41.4143 0.4198 Raman Activ -- 0.3185 0.2887 23.0163 Depolar (P) -- 0.7500 0.7318 0.7500 Depolar (U) -- 0.8571 0.8451 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.07 0.00 0.00 0.00 0.00 0.04 2 6 0.00 0.00 -0.11 -0.05 -0.06 0.00 0.00 0.00 0.03 3 6 0.00 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 -0.06 4 17 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.45 0.13 -0.04 0.48 -0.04 0.01 0.16 0.08 -0.02 6 1 -0.45 -0.13 -0.04 0.49 -0.03 -0.01 -0.16 -0.08 -0.02 7 1 0.18 0.24 0.05 0.30 -0.03 0.01 0.53 -0.02 -0.01 8 1 -0.18 -0.24 0.05 0.30 -0.03 -0.01 -0.53 0.02 -0.01 9 1 -0.42 -0.07 0.01 -0.14 0.06 0.00 0.42 -0.04 0.01 10 1 0.41 0.07 0.01 -0.15 0.06 0.00 -0.42 0.04 0.01 11 8 0.00 0.00 0.02 0.01 -0.05 0.00 0.00 0.00 -0.01 12 1 0.00 0.00 0.01 0.27 0.45 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1384.1348 1482.9698 1520.5495 Red. masses -- 1.3853 1.4607 1.0951 Frc consts -- 1.5637 1.8927 1.4918 IR Inten -- 30.5529 12.7448 1.0265 Raman Activ -- 4.0800 2.2401 16.4439 Depolar (P) -- 0.7470 0.4499 0.7497 Depolar (U) -- 0.8552 0.6206 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.00 0.01 0.00 0.00 0.03 0.08 0.00 2 6 0.14 0.00 0.00 -0.07 -0.01 0.00 -0.02 -0.03 0.00 3 6 0.02 -0.03 0.00 0.18 -0.03 0.00 0.00 -0.01 0.00 4 17 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.45 -0.08 0.04 -0.02 0.00 0.00 -0.05 -0.52 0.40 6 1 0.45 -0.08 -0.04 -0.02 0.00 0.00 -0.05 -0.52 -0.41 7 1 -0.48 0.00 0.02 0.16 0.03 0.01 0.01 0.18 0.15 8 1 -0.48 0.00 -0.02 0.16 0.03 -0.01 0.01 0.18 -0.15 9 1 -0.10 -0.06 0.00 -0.60 -0.02 -0.07 0.02 0.03 -0.02 10 1 -0.10 -0.05 0.00 -0.60 -0.02 0.07 0.02 0.03 0.02 11 8 -0.01 0.03 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 12 1 -0.13 -0.21 0.00 -0.23 -0.36 0.00 0.01 0.01 0.00 22 23 24 A A A Frequencies -- 1530.3126 1559.6780 2977.6379 Red. masses -- 1.0884 1.0886 1.0543 Frc consts -- 1.5017 1.5602 5.5075 IR Inten -- 3.6143 2.3049 61.8548 Raman Activ -- 9.2942 8.8034 91.4761 Depolar (P) -- 0.7494 0.7235 0.1011 Depolar (U) -- 0.8567 0.8396 0.1837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.08 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 3 6 -0.01 0.02 0.00 0.01 0.08 0.00 0.01 -0.06 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.17 -0.13 -0.01 -0.08 0.06 0.00 -0.01 -0.02 6 1 0.00 0.17 0.13 -0.01 -0.08 -0.06 0.00 -0.01 0.02 7 1 -0.02 0.50 0.40 0.04 -0.14 -0.11 0.00 -0.01 0.02 8 1 -0.02 0.50 -0.40 0.04 -0.14 0.11 0.00 -0.01 -0.02 9 1 0.00 -0.17 0.12 -0.02 -0.53 0.41 -0.04 0.39 0.58 10 1 0.00 -0.17 -0.12 -0.02 -0.53 -0.41 -0.04 0.39 -0.59 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 3002.4475 3076.6897 3097.8712 Red. masses -- 1.1081 1.0594 1.0571 Frc consts -- 5.8855 5.9085 5.9769 IR Inten -- 68.7499 6.8679 29.1853 Raman Activ -- 73.6359 103.7270 53.0582 Depolar (P) -- 0.7500 0.0843 0.0745 Depolar (U) -- 0.8571 0.1555 0.1387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 2 6 0.00 0.00 0.01 0.00 0.07 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.00 0.08 0.12 0.02 0.38 0.57 6 1 0.00 0.01 -0.01 0.00 0.08 -0.12 0.02 0.38 -0.57 7 1 0.00 0.04 -0.06 0.02 -0.40 0.57 0.00 0.08 -0.11 8 1 0.00 -0.04 -0.06 0.03 -0.39 -0.57 0.00 0.08 0.11 9 1 -0.06 0.41 0.57 0.00 -0.01 -0.02 0.00 0.01 0.02 10 1 0.06 -0.41 0.56 0.00 -0.01 0.02 0.00 0.01 -0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3120.0959 3155.7845 3754.1450 Red. masses -- 1.1063 1.1108 1.0665 Frc consts -- 6.3454 6.5176 8.8555 IR Inten -- 8.6927 22.8720 15.0077 Raman Activ -- 78.2211 22.8702 158.8799 Depolar (P) -- 0.7500 0.7500 0.3103 Depolar (U) -- 0.8571 0.8571 0.4736 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 0.00 2 6 0.00 0.00 0.09 0.00 0.00 0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.14 0.20 -0.02 -0.38 -0.54 0.00 0.00 0.00 6 1 0.00 -0.14 0.20 0.02 0.38 -0.54 0.00 0.00 0.00 7 1 -0.03 0.39 -0.53 -0.01 0.14 -0.19 0.00 0.00 0.00 8 1 0.03 -0.39 -0.53 0.01 -0.14 -0.19 0.00 0.00 0.00 9 1 0.01 -0.04 -0.05 0.01 -0.02 -0.03 0.00 0.00 0.00 10 1 -0.01 0.04 -0.05 -0.01 0.02 -0.03 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.88 0.47 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 94.01854 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 97.258401380.280071443.62852 X 1.00000 -0.00301 -0.00061 Y 0.00301 1.00000 -0.00085 Z 0.00061 0.00084 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.89055 0.06275 0.06000 Rotational constants (GHZ): 18.55615 1.30752 1.25014 Zero-point vibrational energy 264253.2 (Joules/Mol) 63.15802 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 150.99 165.71 236.87 406.22 473.20 (Kelvin) 633.25 1068.36 1115.78 1259.85 1468.11 1520.79 1569.30 1593.78 1752.87 1786.63 1885.43 1887.65 1912.44 1991.46 2133.66 2187.73 2201.78 2244.03 4284.15 4319.85 4426.66 4457.14 4489.12 4540.46 5401.37 Zero-point correction= 0.100649 (Hartree/Particle) Thermal correction to Energy= 0.107073 Thermal correction to Enthalpy= 0.108017 Thermal correction to Gibbs Free Energy= 0.069967 Sum of electronic and zero-point Energies= -653.840897 Sum of electronic and thermal Energies= -653.834473 Sum of electronic and thermal Enthalpies= -653.833529 Sum of electronic and thermal Free Energies= -653.871579 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.189 20.830 80.083 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.534 Rotational 0.889 2.981 26.763 Vibrational 65.412 14.869 13.786 Vibration 1 0.605 1.945 3.360 Vibration 2 0.608 1.937 3.180 Vibration 3 0.623 1.886 2.496 Vibration 4 0.681 1.706 1.519 Vibration 5 0.712 1.618 1.266 Vibration 6 0.800 1.383 0.826 Q Log10(Q) Ln(Q) Total Bot 0.656662D-32 -32.182658 -74.103308 Total V=0 0.129552D+15 14.112442 32.495100 Vib (Bot) 0.116291D-44 -44.934455 -103.465405 Vib (Bot) 1 0.195369D+01 0.290855 0.669719 Vib (Bot) 2 0.177622D+01 0.249497 0.574489 Vib (Bot) 3 0.122620D+01 0.088563 0.203923 Vib (Bot) 4 0.680124D+00 -0.167412 -0.385480 Vib (Bot) 5 0.568499D+00 -0.245271 -0.564756 Vib (Bot) 6 0.392733D+00 -0.405903 -0.934625 Vib (V=0) 0.229428D+02 1.360646 3.133003 Vib (V=0) 1 0.251665D+01 0.400824 0.922931 Vib (V=0) 2 0.234525D+01 0.370190 0.852394 Vib (V=0) 3 0.182423D+01 0.261079 0.601156 Vib (V=0) 4 0.134414D+01 0.128444 0.295753 Vib (V=0) 5 0.125709D+01 0.099368 0.228802 Vib (V=0) 6 0.113580D+01 0.055301 0.127336 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.358324D+08 7.554275 17.394362 Rotational 0.157587D+06 5.197521 11.967735 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003762 0.000212885 0.000000048 2 6 -0.000093171 0.000151044 0.000003314 3 6 0.000316804 0.000319903 0.000004380 4 17 -0.000102629 -0.000313423 0.000000633 5 1 0.000008802 0.000053236 -0.000013897 6 1 0.000009732 0.000054176 0.000012869 7 1 0.000091114 -0.000112784 0.000023544 8 1 0.000087276 -0.000115322 -0.000024835 9 1 -0.000040820 -0.000059891 -0.000034330 10 1 -0.000039439 -0.000057671 0.000031286 11 8 -0.000159379 -0.000070527 -0.000008612 12 1 -0.000082050 -0.000061627 0.000005601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319903 RMS 0.000116791 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000004( 1) 0.000213( 13) 0.000000( 25) 2 C -0.000093( 2) 0.000151( 14) 0.000003( 26) 3 C 0.000317( 3) 0.000320( 15) 0.000004( 27) 4 Cl -0.000103( 4) -0.000313( 16) 0.000001( 28) 5 H 0.000009( 5) 0.000053( 17) -0.000014( 29) 6 H 0.000010( 6) 0.000054( 18) 0.000013( 30) 7 H 0.000091( 7) -0.000113( 19) 0.000024( 31) 8 H 0.000087( 8) -0.000115( 20) -0.000025( 32) 9 H -0.000041( 9) -0.000060( 21) -0.000034( 33) 10 H -0.000039( 10) -0.000058( 22) 0.000031( 34) 11 O -0.000159( 11) -0.000071( 23) -0.000009( 35) 12 H -0.000082( 12) -0.000062( 24) 0.000006( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000319903 RMS 0.000116791 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 --- 0.00123 0.00173 0.00477 0.00609 0.02703 Eigenvalues --- 0.02868 0.03654 0.03748 0.06515 0.06589 Eigenvalues --- 0.06851 0.08148 0.08788 0.11507 0.12551 Eigenvalues --- 0.12908 0.15642 0.17134 0.21075 0.27360 Eigenvalues --- 0.33917 0.46835 0.58811 0.67034 0.72228 Eigenvalues --- 0.75241 0.84210 0.86385 0.89267 1.02862 Angle between quadratic step and forces= 58.87 degrees. Linear search not attempted -- first point. TrRot= 0.000062 -0.000194 -0.000003 0.000038 0.000077 0.000038 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.83418 0.00000 0.00000 -0.00043 -0.00038 -1.83456 Y1 0.15701 0.00021 0.00000 0.00079 0.00046 0.15747 Z1 -0.00137 0.00000 0.00000 -0.00032 -0.00018 -0.00155 X2 1.04265 -0.00009 0.00000 -0.00038 -0.00032 1.04233 Y2 0.12588 0.00015 0.00000 0.00116 0.00105 0.12692 Z2 0.00077 0.00000 0.00000 0.00004 -0.00004 0.00073 X3 2.13326 0.00032 0.00000 0.00049 0.00033 2.13360 Y3 2.79856 0.00032 0.00000 0.00128 0.00125 2.79980 Z3 0.00091 0.00000 0.00000 0.00015 -0.00002 0.00089 X4 -3.13376 -0.00010 0.00000 0.00031 0.00060 -3.13316 Y4 -3.02108 -0.00031 0.00000 -0.00135 -0.00178 -3.02286 Z4 -0.00230 0.00000 0.00000 0.00029 0.00053 -0.00177 X5 -2.59502 0.00001 0.00000 -0.00047 -0.00062 -2.59565 Y5 1.08758 0.00005 0.00000 0.00021 -0.00018 1.08740 Z5 -1.68000 -0.00001 0.00000 -0.00069 -0.00050 -1.68049 X6 -2.59750 0.00001 0.00000 -0.00087 -0.00076 -2.59826 Y6 1.08763 0.00005 0.00000 0.00101 0.00061 1.08824 Z6 1.67609 0.00001 0.00000 -0.00055 -0.00036 1.67573 X7 1.74170 0.00009 0.00000 0.00082 0.00082 1.74252 Y7 -0.88278 -0.00011 0.00000 0.00017 0.00011 -0.88267 Z7 -1.66562 0.00002 0.00000 0.00085 0.00071 -1.66491 X8 1.73921 0.00009 0.00000 0.00040 0.00066 1.73987 Y8 -0.88172 -0.00012 0.00000 0.00003 -0.00003 -0.88175 Z8 1.66886 -0.00002 0.00000 -0.00068 -0.00082 1.66804 X9 1.46794 -0.00004 0.00000 -0.00037 -0.00073 1.46721 Y9 3.83863 -0.00006 0.00000 0.00087 0.00078 3.83942 Z9 -1.67857 -0.00003 0.00000 0.00018 0.00006 -1.67851 X10 1.46357 -0.00004 0.00000 0.00075 0.00065 1.46421 Y10 3.84021 -0.00006 0.00000 0.00030 0.00022 3.84043 Z10 1.67770 0.00003 0.00000 0.00089 0.00077 1.67847 X11 4.80985 -0.00016 0.00000 -0.00049 -0.00062 4.80923 Y11 2.56602 -0.00007 0.00000 -0.00113 -0.00095 2.56506 Z11 0.00455 -0.00001 0.00000 -0.00083 -0.00121 0.00334 X12 5.52486 -0.00008 0.00000 0.00064 0.00038 5.52525 Y12 4.25206 -0.00006 0.00000 -0.00177 -0.00154 4.25052 Z12 0.00236 0.00001 0.00000 0.00148 0.00105 0.00341 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.001782 0.001800 YES RMS Displacement 0.000740 0.001200 YES Predicted change in Energy=-8.333538D-07 Optimization completed. -- Stationary point found. 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minutes 42.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 04:57:18 2010.