Entering Link 1 = C:\G03W\l1.exe PID= 2624. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 E.01, 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, V. Bakken, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 13-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 2\Mini Pro ject\NEW BASIS SET\Inputs\Cl_Singlet_geoopt.chk --------------------------------------------- # opt rob3lyp/6-311++g(d,p) geom=connectivity --------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=6/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=6,16=3/1; 5/5=2,23=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.63934 -0.31148 0. Cl 0.25534 0.77578 0. Cl 3.27294 0.34348 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.76 estimate D2E/DX2 ! ! R2 R(1,3) 1.76 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.639344 -0.311475 0.000000 2 17 0 0.255339 0.775782 0.000000 3 17 0 3.272940 0.343479 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.760000 0.000000 3 Cl 1.760000 3.048409 0.000000 Stoichiometry CCl2 Framework group C2V[C2(C),SGV(Cl2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.748000 2 17 0 0.000000 1.524205 -0.132000 3 17 0 0.000000 -1.524205 -0.132000 --------------------------------------------------------------------- Rotational constants (GHZ): 63.7151955 3.1104213 2.9656457 Standard basis: 6-311++G(d,p) (5D, 7F) There are 33 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 142 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 111.5043210478 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 33 9 13 27 NBsUse= 82 1.00D-06 NBFU= 33 9 13 27 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. 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(ROB+HF-LYP) = -958.447607728 A.U. after 11 cycles Convg = 0.1923D-08 -V/T = 2.0024 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.60606-101.60606 -10.33821 -9.51956 -9.51954 Alpha occ. eigenvalues -- -7.28279 -7.28279 -7.27674 -7.27674 -7.27325 Alpha occ. eigenvalues -- -7.27325 -0.93087 -0.87216 -0.61905 -0.48259 Alpha occ. eigenvalues -- -0.41807 -0.41498 -0.36699 -0.35389 -0.26570 Alpha virt. eigenvalues -- -0.14019 -0.04235 0.01268 0.01393 0.05372 Alpha virt. eigenvalues -- 0.05919 0.06262 0.08792 0.09092 0.09704 Alpha virt. eigenvalues -- 0.09833 0.11079 0.12069 0.15055 0.18546 Alpha virt. eigenvalues -- 0.39018 0.40156 0.42386 0.43358 0.45673 Alpha virt. eigenvalues -- 0.46003 0.50190 0.51472 0.52347 0.66141 Alpha virt. eigenvalues -- 0.69878 0.79653 0.80393 0.81768 0.82056 Alpha virt. eigenvalues -- 0.84228 0.85503 0.85969 0.86003 0.90673 Alpha virt. eigenvalues -- 1.08650 1.11757 1.37288 1.44601 1.44700 Alpha virt. eigenvalues -- 1.77207 1.80564 2.19113 2.21555 2.22885 Alpha virt. eigenvalues -- 2.25521 2.31735 2.41553 2.64701 2.79278 Alpha virt. eigenvalues -- 3.02991 9.59526 9.67357 23.18814 25.73489 Alpha virt. eigenvalues -- 25.75591 25.77746 25.80043 26.04567 26.28314 Alpha virt. eigenvalues -- 215.57360 215.64972 Condensed to atoms (all electrons): 1 2 3 1 C 6.695687 -0.060962 -0.060962 2 Cl -0.060962 16.765462 0.008618 3 Cl -0.060962 0.008618 16.765462 Mulliken atomic charges: 1 1 C -0.573764 2 Cl 0.286882 3 Cl 0.286882 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.573764 2 Cl 0.286882 3 Cl 0.286882 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.000000 0.000000 0.000000 2 Cl 0.000000 0.000000 0.000000 3 Cl 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 Cl 0.000000 3 Cl 0.000000 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 365.7729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1166 Tot= 1.1166 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2761 YY= -29.2099 ZZ= -34.1217 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9265 YY= 1.9926 ZZ= -2.9191 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -8.4920 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1699 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.8063 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.0359 YYYY= -357.8696 ZZZZ= -72.5680 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.0996 XXZZ= -16.6932 YYZZ= -73.8083 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.115043210478D+02 E-N=-2.498661657655D+03 KE= 9.561102998143D+02 Symmetry A1 KE= 4.498707236469D+02 Symmetry A2 KE= 4.596730527368D+01 Symmetry B1 KE= 4.499927474005D+01 Symmetry B2 KE= 4.152729961537D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 3 Cl(35) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002635670 -0.018397747 0.000000000 2 17 0.019681939 0.006568023 0.000000000 3 17 -0.017046268 0.011829724 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019681939 RMS 0.011578040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057616841 RMS 0.034547176 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.29539 R2 0.00000 0.29539 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.25000 0.29539 0.29539 RFO step: Lambda=-1.34456159D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.20582899 RMS(Int)= 0.01689726 Iteration 2 RMS(Cart)= 0.02540689 RMS(Int)= 0.00011158 Iteration 3 RMS(Cart)= 0.00008912 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32592 -0.01142 0.00000 -0.03698 -0.03698 3.28894 R2 3.32592 -0.01142 0.00000 -0.03698 -0.03698 3.28894 A1 2.09440 -0.05762 0.00000 -0.21870 -0.21870 1.87569 Item Value Threshold Converged? Maximum Force 0.057617 0.000450 NO RMS Force 0.034547 0.000300 NO Maximum Displacement 0.239551 0.001800 NO RMS Displacement 0.229236 0.001200 NO Predicted change in Energy=-7.062753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.625209 -0.410143 0.000000 2 17 0 0.382104 0.807968 0.000000 3 17 0 3.160310 0.409961 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.740433 0.000000 3 Cl 1.740433 2.806571 0.000000 Stoichiometry CCl2 Framework group C2V[C2(C),SGV(Cl2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.875086 2 17 0 0.000000 1.403285 -0.154427 3 17 0 0.000000 -1.403285 -0.154427 --------------------------------------------------------------------- Rotational constants (GHZ): 46.5527028 3.6695583 3.4014370 Standard basis: 6-311++G(d,p) (5D, 7F) There are 33 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 142 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 116.5168091538 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 33 9 13 27 NBsUse= 82 1.00D-06 NBFU= 33 9 13 27 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(ROB+HF-LYP) = -958.453249288 A.U. after 10 cycles Convg = 0.4163D-08 -V/T = 2.0023 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000711745 0.004968189 0.000000000 2 17 -0.005044003 -0.001812471 0.000000000 3 17 0.004332257 -0.003155718 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005044003 RMS 0.003030283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015868503 RMS 0.009357812 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 7.99D-01 RLast= 2.25D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.29712 R2 0.00172 0.29712 A1 0.01236 0.01236 0.33182 Eigenvalues --- 0.29130 0.29539 0.33936 RFO step: Lambda=-2.18304425D-06. Quartic linear search produced a step of -0.17466. Iteration 1 RMS(Cart)= 0.04088801 RMS(Int)= 0.00050325 Iteration 2 RMS(Cart)= 0.00038605 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28894 0.00233 0.00646 -0.00187 0.00459 3.29353 R2 3.28894 0.00233 0.00646 -0.00187 0.00459 3.29353 A1 1.87569 0.01587 0.03820 0.00070 0.03890 1.91459 Item Value Threshold Converged? Maximum Force 0.015869 0.000450 NO RMS Force 0.009358 0.000300 NO Maximum Displacement 0.043002 0.001800 NO RMS Displacement 0.040810 0.001200 NO Predicted change in Energy=-3.769367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.627675 -0.392928 0.000000 2 17 0 0.359348 0.802444 0.000000 3 17 0 3.180599 0.398270 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.742862 0.000000 3 Cl 1.742862 2.850055 0.000000 Stoichiometry CCl2 Framework group C2V[C2(C),SGV(Cl2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.852912 2 17 0 0.000000 1.425028 -0.150514 3 17 0 0.000000 -1.425028 -0.150514 --------------------------------------------------------------------- Rotational constants (GHZ): 49.0046834 3.5584367 3.3175364 Standard basis: 6-311++G(d,p) (5D, 7F) There are 33 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 142 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 115.5989735315 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 33 9 13 27 NBsUse= 82 1.00D-06 NBFU= 33 9 13 27 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(ROB+HF-LYP) = -958.453561770 A.U. after 9 cycles Convg = 0.3439D-08 -V/T = 2.0024 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106643 0.000744400 0.000000000 2 17 0.000441251 -0.000443053 0.000000000 3 17 -0.000547894 -0.000301347 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744400 RMS 0.000386939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000624985 RMS 0.000511683 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 8.29D-01 RLast= 3.94D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.30385 R2 0.00846 0.30385 A1 0.03922 0.03922 0.39702 Eigenvalues --- 0.28488 0.29539 0.42446 RFO step: Lambda=-2.61052637D-06. Quartic linear search produced a step of -0.00524. Iteration 1 RMS(Cart)= 0.00132132 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29353 -0.00062 -0.00002 -0.00205 -0.00207 3.29146 R2 3.29353 -0.00062 -0.00002 -0.00205 -0.00207 3.29146 A1 1.91459 0.00007 -0.00020 0.00077 0.00056 1.91515 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.001288 0.001800 YES RMS Displacement 0.001321 0.001200 NO Predicted change in Energy=-1.314394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.627773 -0.392246 0.000000 2 17 0 0.359908 0.802016 0.000000 3 17 0 3.179942 0.398017 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.741765 0.000000 3 Cl 1.741765 2.848826 0.000000 Stoichiometry CCl2 Framework group C2V[C2(C),SGV(Cl2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.852034 2 17 0 0.000000 1.424413 -0.150359 3 17 0 0.000000 -1.424413 -0.150359 --------------------------------------------------------------------- Rotational constants (GHZ): 49.1057346 3.5615084 3.3206691 Standard basis: 6-311++G(d,p) (5D, 7F) There are 33 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 142 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 115.6611476107 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 33 9 13 27 NBsUse= 82 1.00D-06 NBFU= 33 9 13 27 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) 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(ROB+HF-LYP) = -958.453563540 A.U. after 7 cycles Convg = 0.8638D-08 -V/T = 2.0024 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037867 0.000264324 0.000000000 2 17 0.000146379 -0.000155845 0.000000000 3 17 -0.000184247 -0.000108479 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264324 RMS 0.000134466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000213409 RMS 0.000176011 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.35D+00 RLast= 2.99D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.25351 R2 -0.04188 0.25351 A1 0.04835 0.04835 0.39508 Eigenvalues --- 0.18895 0.29539 0.41776 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.52694. Iteration 1 RMS(Cart)= 0.00069056 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29146 -0.00021 -0.00109 0.00000 -0.00109 3.29037 R2 3.29146 -0.00021 -0.00109 0.00000 -0.00109 3.29037 A1 1.91515 0.00004 0.00030 0.00008 0.00038 1.91553 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000176 0.000300 YES Maximum Displacement 0.000747 0.001800 YES RMS Displacement 0.000691 0.001200 YES Predicted change in Energy=-2.416733D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7418 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.7418 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 109.7301 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.627773 -0.392246 0.000000 2 17 0 0.359908 0.802016 0.000000 3 17 0 3.179942 0.398017 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.741765 0.000000 3 Cl 1.741765 2.848826 0.000000 Stoichiometry CCl2 Framework group C2V[C2(C),SGV(Cl2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.852034 2 17 0 0.000000 1.424413 -0.150359 3 17 0 0.000000 -1.424413 -0.150359 --------------------------------------------------------------------- Rotational constants (GHZ): 49.1057346 3.5615084 3.3206691 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.60344-101.60344 -10.33663 -9.51783 -9.51781 Alpha occ. eigenvalues -- -7.28096 -7.28096 -7.27504 -7.27504 -7.27139 Alpha occ. eigenvalues -- -7.27139 -0.94360 -0.86845 -0.61973 -0.47972 Alpha occ. eigenvalues -- -0.42386 -0.42311 -0.36448 -0.34316 -0.27784 Alpha virt. eigenvalues -- -0.13881 -0.02582 0.01231 0.01388 0.05344 Alpha virt. eigenvalues -- 0.05914 0.06291 0.08886 0.08896 0.09334 Alpha virt. eigenvalues -- 0.10396 0.10708 0.12547 0.15166 0.18048 Alpha virt. eigenvalues -- 0.38753 0.40307 0.42186 0.43907 0.45326 Alpha virt. eigenvalues -- 0.45624 0.50454 0.51172 0.52435 0.66161 Alpha virt. eigenvalues -- 0.70323 0.78351 0.79440 0.81982 0.82802 Alpha virt. eigenvalues -- 0.83650 0.84304 0.85527 0.86809 0.92626 Alpha virt. eigenvalues -- 1.07874 1.12154 1.40384 1.44231 1.50011 Alpha virt. eigenvalues -- 1.73121 1.85970 2.19879 2.21629 2.22380 Alpha virt. eigenvalues -- 2.26460 2.32880 2.41033 2.64696 2.83659 Alpha virt. eigenvalues -- 3.02372 9.58348 9.68964 23.20181 25.74646 Alpha virt. eigenvalues -- 25.77325 25.78834 25.81371 26.07122 26.27648 Alpha virt. eigenvalues -- 215.56030 215.67000 Condensed to atoms (all electrons): 1 2 3 1 C 6.490607 0.023930 0.023930 2 Cl 0.023930 16.770670 -0.063833 3 Cl 0.023930 -0.063833 16.770670 Mulliken atomic charges: 1 1 C -0.538467 2 Cl 0.269234 3 Cl 0.269234 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.538467 2 Cl 0.269234 3 Cl 0.269234 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.000000 0.000000 0.000000 2 Cl 0.000000 0.000000 0.000000 3 Cl 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 Cl 0.000000 3 Cl 0.000000 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 334.4150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1531 Tot= 1.1531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1878 YY= -29.7390 ZZ= -33.9130 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0922 YY= 1.5409 ZZ= -2.6331 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -9.8359 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2946 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.7241 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.7897 YYYY= -323.0521 ZZZZ= -80.4358 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.8649 XXZZ= -17.6133 YYZZ= -66.1861 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.156611476107D+02 E-N=-2.507065380127D+03 KE= 9.561970082296D+02 Symmetry A1 KE= 4.497427384904D+02 Symmetry A2 KE= 4.600940847420D+01 Symmetry B1 KE= 4.495897765574D+01 Symmetry B2 KE= 4.154858836093D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 3 Cl(35) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 1|1|UNPC-UNK|FOpt|ROB3LYP|6-311++G(d,p)|C1Cl2|PCUSER|13-Mar-2011|0||# opt rob3lyp/6-311++g(d,p) geom=connectivity||Title Card Required||0,1| C,1.6277729978,-0.392246179,0.|Cl,0.3599078466,0.8020160348,0.|Cl,3.17 99421745,0.398016514,0.||Version=IA32W-G03RevE.01|State=1-A1|HF=-958.4 535635|RMSD=8.638e-009|RMSF=1.345e-004|Thermal=0.|Dipole=0.0643346,0.4 490741,0.|PG=C02V [C2(C1),SGV(Cl2)]||@ FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 13 21:40:45 2011.