Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514131/Gau-24097.inp" -scrdir="/scratch/webmo-13362/514131/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24098. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 26-Aug-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C7H7Cl benzyl chloride ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 4 A10 5 D9 0 Cl 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.5099 B2 1.34533 B3 1.34218 B4 1.34157 B5 1.34157 B6 1.34533 B7 1.10332 B8 1.10394 B9 1.10388 B10 1.10394 B11 1.10332 B12 1.79635 B13 1.11395 B14 1.11395 A1 120.77913 A2 120.95561 A3 120.01308 A4 119.63474 A5 118.42265 A6 119.8866 A7 120.04226 A8 120.18252 A9 120.04226 A10 119.15748 A11 110.28412 A12 112.07071 A13 112.07071 D1 -179.24267 D2 0.36512 D3 0.10838 D4 -0.81977 D5 -179.38467 D6 179.73601 D7 -179.94065 D8 -179.73601 D9 -179.83785 D10 -90.8072 D11 28.27179 D12 150.11382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 estimate D2E/DX2 ! ! R2 R(1,13) 1.7964 estimate D2E/DX2 ! ! R3 R(1,14) 1.114 estimate D2E/DX2 ! ! R4 R(1,15) 1.114 estimate D2E/DX2 ! ! R5 R(2,3) 1.3453 estimate D2E/DX2 ! ! R6 R(2,7) 1.3453 estimate D2E/DX2 ! ! R7 R(3,4) 1.3422 estimate D2E/DX2 ! ! R8 R(3,12) 1.1033 estimate D2E/DX2 ! ! R9 R(4,5) 1.3416 estimate D2E/DX2 ! ! R10 R(4,11) 1.1039 estimate D2E/DX2 ! ! R11 R(5,6) 1.3416 estimate D2E/DX2 ! ! R12 R(5,10) 1.1039 estimate D2E/DX2 ! ! R13 R(6,7) 1.3422 estimate D2E/DX2 ! ! R14 R(6,9) 1.1039 estimate D2E/DX2 ! ! R15 R(7,8) 1.1033 estimate D2E/DX2 ! ! A1 A(2,1,13) 110.2841 estimate D2E/DX2 ! ! A2 A(2,1,14) 112.0707 estimate D2E/DX2 ! ! A3 A(2,1,15) 112.0707 estimate D2E/DX2 ! ! A4 A(13,1,14) 106.99 estimate D2E/DX2 ! ! A5 A(13,1,15) 106.99 estimate D2E/DX2 ! ! A6 A(14,1,15) 108.1739 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.7791 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.7791 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.4226 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.9556 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.8866 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.1575 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0131 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.0423 estimate D2E/DX2 ! ! A15 A(5,4,11) 119.9446 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.6347 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.1825 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.1825 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0131 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.9446 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.0423 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.9556 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.8866 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.1575 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -90.8072 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 90.8072 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 28.2718 estimate D2E/DX2 ! ! D4 D(14,1,2,7) -150.1138 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 150.1138 estimate D2E/DX2 ! ! D6 D(15,1,2,7) -28.2718 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.2427 estimate D2E/DX2 ! ! D8 D(1,2,3,12) 0.9618 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -0.8198 estimate D2E/DX2 ! ! D10 D(7,2,3,12) 179.3847 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 179.2427 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -0.9618 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.8198 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -179.3847 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.3651 estimate D2E/DX2 ! ! D16 D(2,3,4,11) -179.736 estimate D2E/DX2 ! ! D17 D(12,3,4,5) -179.8379 estimate D2E/DX2 ! ! D18 D(12,3,4,11) 0.061 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.1084 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 179.9406 estimate D2E/DX2 ! ! D21 D(11,4,5,6) -179.7906 estimate D2E/DX2 ! ! D22 D(11,4,5,10) 0.0417 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.1084 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 179.7906 estimate D2E/DX2 ! ! D25 D(10,5,6,7) -179.9406 estimate D2E/DX2 ! ! D26 D(10,5,6,9) -0.0417 estimate D2E/DX2 ! ! D27 D(5,6,7,2) -0.3651 estimate D2E/DX2 ! ! D28 D(5,6,7,8) 179.8379 estimate D2E/DX2 ! ! D29 D(9,6,7,2) 179.736 estimate D2E/DX2 ! ! D30 D(9,6,7,8) -0.061 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509899 3 6 0 1.155834 0.000000 2.198344 4 6 0 1.160019 -0.015213 3.540434 5 6 0 0.000537 -0.038120 4.214887 6 6 0 -1.159130 -0.047888 3.540434 7 6 0 -1.155375 -0.032563 2.198344 8 1 0 -2.117227 -0.043609 1.657938 9 1 0 -2.116171 -0.070224 4.090214 10 1 0 0.000728 -0.051663 5.318684 11 1 0 2.117310 -0.010578 4.090214 12 1 0 2.117615 0.016057 1.657938 13 17 0 -0.023737 1.684786 -0.622752 14 1 0 0.909177 -0.488964 -0.418568 15 1 0 -0.895040 -0.514384 -0.418568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509899 0.000000 3 C 2.483681 1.345328 0.000000 4 C 3.725661 2.338578 1.342182 0.000000 5 C 4.215059 2.705256 2.324351 1.341570 0.000000 6 C 3.725661 2.338578 2.676295 2.319380 1.341570 7 C 2.483681 1.345328 2.311438 2.676295 2.324351 8 H 2.689481 2.122844 3.317660 3.779542 3.320081 9 H 4.605753 3.337834 3.780228 3.322455 2.120620 10 H 5.318935 3.809135 3.327681 2.123078 1.103881 11 H 4.605753 3.337834 2.122197 1.103940 2.120620 12 H 2.689481 2.122844 1.103322 2.112287 3.320081 13 Cl 1.796354 2.717954 3.491200 4.650097 5.135343 14 H 1.113951 2.187389 2.673603 3.995129 4.743183 15 H 1.113951 2.187389 3.364358 4.488444 4.743183 6 7 8 9 10 6 C 0.000000 7 C 1.342182 0.000000 8 H 2.112287 1.103322 0.000000 9 H 1.103940 2.122197 2.432422 0.000000 10 H 2.123078 3.327681 4.229286 2.447600 0.000000 11 H 3.322455 3.780228 4.883478 4.233901 2.447600 12 H 3.779542 3.317660 4.235262 4.883478 4.229286 13 Cl 4.650097 3.491200 3.545645 5.447054 6.190034 14 H 4.488444 3.364358 3.697206 5.445841 5.825167 15 H 3.995129 2.673603 2.455045 4.692286 5.825167 11 12 13 14 15 11 H 0.000000 12 H 2.432422 0.000000 13 Cl 5.447054 3.545645 0.000000 14 H 4.692286 2.455045 2.374281 0.000000 15 H 5.445841 3.697206 2.374281 1.804396 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422907 -1.640826 0.000000 2 6 0 -0.405728 -0.131025 0.000000 3 6 0 -0.414177 0.557561 1.155719 4 6 0 -0.414177 1.899737 1.159690 5 6 0 -0.413073 2.574221 -0.000000 6 6 0 -0.414177 1.899737 -1.159690 7 6 0 -0.414177 0.557561 -1.155719 8 1 0 -0.417821 0.017161 -2.117631 9 1 0 -0.416773 2.449583 -2.116950 10 1 0 -0.414058 3.678101 -0.000000 11 1 0 -0.416773 2.449583 2.116950 12 1 0 -0.417821 0.017161 2.117631 13 17 0 1.254852 -2.282710 0.000000 14 1 0 -0.929361 -2.053659 0.902198 15 1 0 -0.929361 -2.053659 -0.902198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4250310 1.0228786 0.9222941 Standard basis: 6-31G(d) (6D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 398.0360512781 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 3.25D-04 NBF= 85 53 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 85 53 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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') (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') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (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'. Keep R1 ints in memory in symmetry-blocked form, NReq=69106787. 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(RB3LYP) = -731.140376111 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0046 ********************************************************************** 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') (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') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (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 -- -101.52958 -10.25188 -10.19492 -10.18571 -10.18571 Alpha occ. eigenvalues -- -10.18499 -10.18435 -10.18389 -9.44649 -7.21046 Alpha occ. eigenvalues -- -7.20051 -7.20050 -0.89310 -0.85015 -0.77050 Alpha occ. eigenvalues -- -0.76214 -0.67348 -0.61669 -0.59406 -0.52746 Alpha occ. eigenvalues -- -0.48472 -0.45440 -0.43454 -0.43117 -0.42243 Alpha occ. eigenvalues -- -0.41813 -0.38006 -0.35484 -0.34447 -0.29481 Alpha occ. eigenvalues -- -0.29240 -0.26312 -0.25880 Alpha virt. eigenvalues -- -0.01233 0.00494 0.05242 0.07669 0.11290 Alpha virt. eigenvalues -- 0.11557 0.15094 0.15286 0.18783 0.18848 Alpha virt. eigenvalues -- 0.20043 0.23273 0.32260 0.32377 0.33991 Alpha virt. eigenvalues -- 0.35816 0.39679 0.43319 0.44453 0.46082 Alpha virt. eigenvalues -- 0.48215 0.51697 0.52888 0.54728 0.56963 Alpha virt. eigenvalues -- 0.58576 0.59104 0.59573 0.61860 0.62323 Alpha virt. eigenvalues -- 0.63511 0.64316 0.64619 0.66279 0.69121 Alpha virt. eigenvalues -- 0.69980 0.74707 0.78287 0.81645 0.81687 Alpha virt. eigenvalues -- 0.83444 0.83865 0.84908 0.87164 0.88620 Alpha virt. eigenvalues -- 0.90127 0.92509 0.93165 0.97358 0.99880 Alpha virt. eigenvalues -- 1.02239 1.06662 1.12178 1.13234 1.19651 Alpha virt. eigenvalues -- 1.21049 1.21623 1.25383 1.28483 1.36696 Alpha virt. eigenvalues -- 1.40299 1.44552 1.45731 1.48723 1.49805 Alpha virt. eigenvalues -- 1.50758 1.51777 1.78175 1.82956 1.84263 Alpha virt. eigenvalues -- 1.89106 1.89743 1.91163 1.94745 1.98229 Alpha virt. eigenvalues -- 2.09298 2.11987 2.12960 2.17957 2.21673 Alpha virt. eigenvalues -- 2.22953 2.26838 2.29924 2.32724 2.36005 Alpha virt. eigenvalues -- 2.37177 2.45921 2.59186 2.59483 2.75960 Alpha virt. eigenvalues -- 2.78628 2.80640 2.82101 2.84350 2.90552 Alpha virt. eigenvalues -- 3.11404 3.55709 4.11282 4.12190 4.12605 Alpha virt. eigenvalues -- 4.18549 4.32706 4.33646 4.40202 4.73402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.353135 0.314863 -0.066613 0.007938 0.000652 0.007938 2 C 0.314863 4.629275 0.570173 -0.019010 -0.042491 -0.019010 3 C -0.066613 0.570173 4.931032 0.547272 -0.038306 -0.060194 4 C 0.007938 -0.019010 0.547272 4.826710 0.574749 -0.026634 5 C 0.000652 -0.042491 -0.038306 0.574749 4.811987 0.574749 6 C 0.007938 -0.019010 -0.060194 -0.026634 0.574749 4.826710 7 C -0.066613 0.570173 -0.039519 -0.060194 -0.038306 0.547272 8 H -0.012121 -0.047734 0.007193 0.000674 0.005740 -0.045820 9 H -0.000245 0.004241 0.001368 0.005272 -0.044468 0.354252 10 H 0.000014 0.001225 0.005482 -0.044379 0.355881 -0.044379 11 H -0.000245 0.004241 -0.039974 0.354252 -0.044468 0.005272 12 H -0.012121 -0.047734 0.353396 -0.045820 0.005740 0.000674 13 Cl 0.223087 -0.069052 -0.000534 -0.000549 0.000079 -0.000549 14 H 0.355142 -0.029745 -0.003913 0.000080 0.000011 -0.000204 15 H 0.355142 -0.029745 0.004250 -0.000204 0.000011 0.000080 7 8 9 10 11 12 1 C -0.066613 -0.012121 -0.000245 0.000014 -0.000245 -0.012121 2 C 0.570173 -0.047734 0.004241 0.001225 0.004241 -0.047734 3 C -0.039519 0.007193 0.001368 0.005482 -0.039974 0.353396 4 C -0.060194 0.000674 0.005272 -0.044379 0.354252 -0.045820 5 C -0.038306 0.005740 -0.044468 0.355881 -0.044468 0.005740 6 C 0.547272 -0.045820 0.354252 -0.044379 0.005272 0.000674 7 C 4.931032 0.353396 -0.039974 0.005482 0.001368 0.007193 8 H 0.353396 0.611950 -0.007337 -0.000234 0.000026 -0.000222 9 H -0.039974 -0.007337 0.605434 -0.007224 -0.000242 0.000026 10 H 0.005482 -0.000234 -0.007224 0.607691 -0.007224 -0.000234 11 H 0.001368 0.000026 -0.000242 -0.007224 0.605434 -0.007337 12 H 0.007193 -0.000222 0.000026 -0.000234 -0.007337 0.611950 13 Cl -0.000534 0.001391 0.000007 -0.000000 0.000007 0.001391 14 H 0.004250 0.000135 0.000003 -0.000000 -0.000007 0.005365 15 H -0.003913 0.005365 -0.000007 -0.000000 0.000003 0.000135 13 14 15 1 C 0.223087 0.355142 0.355142 2 C -0.069052 -0.029745 -0.029745 3 C -0.000534 -0.003913 0.004250 4 C -0.000549 0.000080 -0.000204 5 C 0.000079 0.000011 0.000011 6 C -0.000549 -0.000204 0.000080 7 C -0.000534 0.004250 -0.003913 8 H 0.001391 0.000135 0.005365 9 H 0.000007 0.000003 -0.000007 10 H -0.000000 -0.000000 -0.000000 11 H 0.000007 -0.000007 0.000003 12 H 0.001391 0.005365 0.000135 13 Cl 17.015869 -0.048392 -0.048392 14 H -0.048392 0.557138 -0.033202 15 H -0.048392 -0.033202 0.557138 Mulliken charges: 1 1 C -0.459953 2 C 0.210330 3 C -0.171113 4 C -0.120157 5 C -0.121561 6 C -0.120157 7 C -0.171113 8 H 0.127597 9 H 0.128892 10 H 0.127897 11 H 0.128892 12 H 0.127597 13 Cl -0.073827 14 H 0.193339 15 H 0.193339 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073276 2 C 0.210330 3 C -0.043516 4 C 0.008735 5 C 0.006336 6 C 0.008735 7 C -0.043516 13 Cl -0.073827 Electronic spatial extent (au): = 1238.7386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8402 Y= 1.2276 Z= -0.0000 Tot= 2.2120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7070 YY= -52.3471 ZZ= -49.3874 XY= 3.7118 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8932 YY= 0.4668 ZZ= 3.4264 XY= 3.7118 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.8644 YYY= 13.2644 ZZZ= -0.0000 XYY= -7.8502 XXY= -6.8411 XXZ= -0.0000 XZZ= -1.2472 YZZ= 0.5799 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -221.9498 YYYY= -1096.8049 ZZZZ= -281.0812 XXXY= 145.0049 XXXZ= 0.0000 YYYX= 156.1305 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -231.0586 XXZZ= -92.0597 YYZZ= -223.8782 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 49.7100 N-N= 3.980360512781D+02 E-N=-2.517358206513D+03 KE= 7.278205540246D+02 Symmetry A' KE= 5.996077050570D+02 Symmetry A" KE= 1.282128489676D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269753 -0.019146123 -0.002894361 2 6 0.000084748 -0.006015111 -0.058939648 3 6 0.062243351 0.001691750 -0.032928734 4 6 0.060435559 0.000618621 0.033878502 5 6 0.000007896 -0.000560447 0.070919596 6 6 -0.060428998 -0.001084258 0.033878502 7 6 -0.062266306 -0.000062485 -0.032928734 8 1 0.008137481 0.000228944 0.003347863 9 1 0.008399738 0.000050695 -0.005587623 10 1 -0.000001030 0.000073072 -0.009923602 11 1 -0.008397832 -0.000185969 -0.005587623 12 1 -0.008140701 -0.000000402 0.003347863 13 17 -0.000152258 0.010806756 -0.007822033 14 1 -0.010683828 0.006643301 0.005620017 15 1 0.010492427 0.006941657 0.005620017 ------------------------------------------------------------------- Cartesian Forces: Max 0.070919596 RMS 0.025583718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061482686 RMS 0.018206211 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00635 0.01923 0.02817 0.02831 0.02834 Eigenvalues --- 0.02847 0.02857 0.02858 0.02860 0.02862 Eigenvalues --- 0.07210 0.07255 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21999 Eigenvalues --- 0.22000 0.22290 0.23474 0.24990 0.26406 Eigenvalues --- 0.31361 0.32185 0.32185 0.33250 0.33250 Eigenvalues --- 0.33257 0.33317 0.33317 0.49970 0.50212 Eigenvalues --- 0.56160 0.56461 0.56719 0.56828 RFO step: Lambda=-3.93121458D-02 EMin= 6.34998871D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04454392 RMS(Int)= 0.00020247 Iteration 2 RMS(Cart)= 0.00021355 RMS(Int)= 0.00001725 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001725 ClnCor: largest displacement from symmetrization is 4.89D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85330 -0.00052 0.00000 -0.00148 -0.00148 2.85181 R2 3.39462 0.01285 0.00000 0.04236 0.04236 3.43697 R3 2.10506 -0.01375 0.00000 -0.03806 -0.03806 2.06700 R4 2.10506 -0.01375 0.00000 -0.03806 -0.03806 2.06700 R5 2.54230 0.06028 0.00000 0.10039 0.10039 2.64270 R6 2.54230 0.06028 0.00000 0.10039 0.10039 2.64270 R7 2.53636 0.05879 0.00000 0.09693 0.09693 2.63328 R8 2.08498 -0.00874 0.00000 -0.02345 -0.02345 2.06152 R9 2.53520 0.06148 0.00000 0.10128 0.10128 2.63648 R10 2.08615 -0.01007 0.00000 -0.02707 -0.02707 2.05907 R11 2.53520 0.06148 0.00000 0.10128 0.10128 2.63648 R12 2.08603 -0.00992 0.00000 -0.02669 -0.02669 2.05935 R13 2.53636 0.05879 0.00000 0.09693 0.09693 2.63328 R14 2.08615 -0.01007 0.00000 -0.02707 -0.02707 2.05907 R15 2.08498 -0.00874 0.00000 -0.02345 -0.02345 2.06152 A1 1.92482 0.00894 0.00000 0.03476 0.03478 1.95960 A2 1.95600 -0.00204 0.00000 -0.00892 -0.00895 1.94705 A3 1.95600 -0.00204 0.00000 -0.00892 -0.00895 1.94705 A4 1.86733 -0.00305 0.00000 -0.01005 -0.01003 1.85729 A5 1.86733 -0.00305 0.00000 -0.01005 -0.01003 1.85729 A6 1.88799 0.00101 0.00000 0.00256 0.00249 1.89048 A7 2.10799 -0.00129 0.00000 -0.00417 -0.00419 2.10380 A8 2.10799 -0.00129 0.00000 -0.00417 -0.00419 2.10380 A9 2.06687 0.00259 0.00000 0.00861 0.00859 2.07546 A10 2.11107 -0.00141 0.00000 -0.00559 -0.00559 2.10549 A11 2.09242 -0.00041 0.00000 -0.00280 -0.00280 2.08962 A12 2.07969 0.00182 0.00000 0.00839 0.00839 2.08808 A13 2.09462 -0.00004 0.00000 0.00032 0.00033 2.09495 A14 2.09513 -0.00067 0.00000 -0.00362 -0.00362 2.09151 A15 2.09343 0.00071 0.00000 0.00330 0.00329 2.09672 A16 2.08802 0.00031 0.00000 0.00197 0.00198 2.09000 A17 2.09758 -0.00015 0.00000 -0.00099 -0.00099 2.09659 A18 2.09758 -0.00015 0.00000 -0.00099 -0.00099 2.09659 A19 2.09462 -0.00004 0.00000 0.00032 0.00033 2.09495 A20 2.09343 0.00071 0.00000 0.00330 0.00329 2.09672 A21 2.09513 -0.00067 0.00000 -0.00362 -0.00362 2.09151 A22 2.11107 -0.00141 0.00000 -0.00559 -0.00559 2.10549 A23 2.09242 -0.00041 0.00000 -0.00280 -0.00280 2.08962 A24 2.07969 0.00182 0.00000 0.00839 0.00839 2.08808 D1 -1.58488 0.00035 0.00000 0.00571 0.00569 -1.57920 D2 1.58488 -0.00035 0.00000 -0.00571 -0.00569 1.57920 D3 0.49344 0.00117 0.00000 0.01054 0.01049 0.50392 D4 -2.61998 0.00048 0.00000 -0.00087 -0.00089 -2.62087 D5 2.61998 -0.00048 0.00000 0.00087 0.00089 2.62087 D6 -0.49344 -0.00117 0.00000 -0.01054 -0.01049 -0.50392 D7 -3.12837 -0.00037 0.00000 -0.00639 -0.00641 -3.13479 D8 0.01679 -0.00035 0.00000 -0.00619 -0.00620 0.01058 D9 -0.01431 0.00025 0.00000 0.00456 0.00458 -0.00972 D10 3.13085 0.00027 0.00000 0.00477 0.00479 3.13565 D11 3.12837 0.00037 0.00000 0.00639 0.00641 3.13479 D12 -0.01679 0.00035 0.00000 0.00619 0.00620 -0.01058 D13 0.01431 -0.00025 0.00000 -0.00456 -0.00458 0.00972 D14 -3.13085 -0.00027 0.00000 -0.00477 -0.00479 -3.13565 D15 0.00637 -0.00011 0.00000 -0.00190 -0.00190 0.00447 D16 -3.13699 -0.00014 0.00000 -0.00229 -0.00229 -3.13927 D17 -3.13876 -0.00014 0.00000 -0.00213 -0.00213 -3.14089 D18 0.00107 -0.00017 0.00000 -0.00252 -0.00252 -0.00145 D19 0.00189 -0.00006 0.00000 -0.00096 -0.00096 0.00093 D20 3.14056 -0.00004 0.00000 -0.00052 -0.00052 3.14004 D21 -3.13794 -0.00003 0.00000 -0.00057 -0.00056 -3.13850 D22 0.00073 -0.00001 0.00000 -0.00013 -0.00012 0.00060 D23 -0.00189 0.00006 0.00000 0.00096 0.00096 -0.00093 D24 3.13794 0.00003 0.00000 0.00057 0.00056 3.13850 D25 -3.14056 0.00004 0.00000 0.00052 0.00052 -3.14004 D26 -0.00073 0.00001 0.00000 0.00013 0.00012 -0.00060 D27 -0.00637 0.00011 0.00000 0.00190 0.00190 -0.00447 D28 3.13876 0.00014 0.00000 0.00213 0.00213 3.14089 D29 3.13699 0.00014 0.00000 0.00229 0.00229 3.13927 D30 -0.00107 0.00017 0.00000 0.00252 0.00252 0.00145 Item Value Threshold Converged? Maximum Force 0.061483 0.000450 NO RMS Force 0.018206 0.000300 NO Maximum Displacement 0.170428 0.001800 NO RMS Displacement 0.044563 0.001200 NO Predicted change in Energy=-2.103125D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000073 0.005196 -0.033854 2 6 0 0.000058 -0.004093 1.475232 3 6 0 1.204564 -0.001617 2.185747 4 6 0 1.207091 -0.018343 3.579119 5 6 0 0.000609 -0.043198 4.279314 6 6 0 -1.206095 -0.052342 3.579119 7 6 0 -1.204041 -0.035552 2.185747 8 1 0 -2.151318 -0.043498 1.644739 9 1 0 -2.151963 -0.074647 4.119578 10 1 0 0.000814 -0.057767 5.368975 11 1 0 2.153212 -0.013990 4.119578 12 1 0 2.151689 0.017127 1.644739 13 17 0 -0.023843 1.692263 -0.712939 14 1 0 0.893510 -0.478459 -0.438825 15 1 0 -0.879676 -0.503442 -0.438825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509114 0.000000 3 C 2.525436 1.398454 0.000000 4 C 3.809379 2.425587 1.393474 0.000000 5 C 4.313439 2.804355 2.415421 1.395167 0.000000 6 C 3.809379 2.425587 2.784841 2.413426 1.395167 7 C 2.525436 1.398454 2.408844 2.784841 2.415421 8 H 2.729084 2.158402 3.399469 3.875741 3.401730 9 H 4.678462 3.410094 3.874443 3.402721 2.158719 10 H 5.403196 3.894114 3.403691 2.158760 1.089759 11 H 4.678462 3.410094 2.154017 1.089615 2.158719 12 H 2.729084 2.158402 1.090911 2.152985 3.401730 13 Cl 1.818768 2.768806 3.574996 4.781541 5.285358 14 H 1.093808 2.164923 2.685612 4.056342 4.821572 15 H 1.093808 2.164923 3.388844 4.553437 4.821572 6 7 8 9 10 6 C 0.000000 7 C 1.393474 0.000000 8 H 2.152985 1.090911 0.000000 9 H 1.089615 2.154017 2.475035 0.000000 10 H 2.158760 3.403691 4.301373 2.489122 0.000000 11 H 3.402721 3.874443 4.965347 4.305602 2.489122 12 H 3.875741 3.399469 4.303434 4.965347 4.301373 13 Cl 4.781541 3.574996 3.619070 5.568132 6.328736 14 H 4.553437 3.388844 3.715025 5.497000 5.891047 15 H 4.056342 2.685612 2.483921 4.752012 5.891047 11 12 13 14 15 11 H 0.000000 12 H 2.475035 0.000000 13 Cl 5.568132 3.619070 0.000000 14 H 4.752012 2.483921 2.372490 0.000000 15 H 5.497000 3.715025 2.372490 1.773362 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419552 -1.656239 0.000000 2 6 0 -0.410693 -0.147151 -0.000000 3 6 0 -0.416639 0.563488 1.204422 4 6 0 -0.416639 1.956960 1.206713 5 6 0 -0.416073 2.657199 -0.000000 6 6 0 -0.416639 1.956960 -1.206713 7 6 0 -0.416639 0.563488 -1.204422 8 1 0 -0.417746 0.022454 -2.151717 9 1 0 -0.419115 2.497489 -2.152801 10 1 0 -0.417538 3.746957 -0.000000 11 1 0 -0.419115 2.497489 2.152801 12 1 0 -0.417746 0.022454 2.151717 13 17 0 1.259393 -2.355567 0.000000 14 1 0 -0.920583 -2.055213 0.886681 15 1 0 -0.920583 -2.055213 -0.886681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2088627 0.9742851 0.8733219 Standard basis: 6-31G(d) (6D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 388.5430949567 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 4.70D-04 NBF= 85 53 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 85 53 Initial guess from the checkpoint file: "/scratch/webmo-13362/514131/Gau-24098.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.000000 0.000000 0.003131 Ang= 0.36 deg. 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') (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') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=69106787. 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(RB3LYP) = -731.159982934 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104167 -0.007393396 0.005633449 2 6 0.000026068 -0.001850184 -0.005084847 3 6 0.004171223 0.000626591 -0.001142930 4 6 0.002373840 -0.000051537 0.001589663 5 6 -0.000001526 0.000108280 0.003113374 6 6 -0.002371446 -0.000118394 0.001589663 7 6 -0.004187220 0.000508827 -0.001142930 8 1 0.002156103 0.000182728 0.000682174 9 1 0.001734609 -0.000068890 -0.001043095 10 1 -0.000000347 0.000024639 -0.002084419 11 1 -0.001731980 -0.000117731 -0.001043095 12 1 -0.002160395 0.000121912 0.000682174 13 17 -0.000055648 0.003949703 -0.002644159 14 1 -0.000638874 0.002030129 0.000447489 15 1 0.000581426 0.002047322 0.000447489 ------------------------------------------------------------------- Cartesian Forces: Max 0.007393396 RMS 0.002284329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004651352 RMS 0.001117313 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.96D-02 DEPred=-2.10D-02 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 5.0454D-01 7.9356D-01 Trust test= 9.32D-01 RLast= 2.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.01930 0.02817 0.02831 0.02835 Eigenvalues --- 0.02847 0.02857 0.02858 0.02860 0.02862 Eigenvalues --- 0.07012 0.07327 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.22000 Eigenvalues --- 0.22000 0.22242 0.23472 0.24996 0.26193 Eigenvalues --- 0.31257 0.32173 0.32185 0.33037 0.33250 Eigenvalues --- 0.33254 0.33296 0.33317 0.50410 0.50548 Eigenvalues --- 0.56160 0.56618 0.56828 0.59765 RFO step: Lambda=-2.98239448D-04 EMin= 6.34998871D-03 Quartic linear search produced a step of 0.04535. Iteration 1 RMS(Cart)= 0.00418339 RMS(Int)= 0.00002544 Iteration 2 RMS(Cart)= 0.00002870 RMS(Int)= 0.00001160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001160 ClnCor: largest displacement from symmetrization is 7.08D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85181 -0.00388 -0.00007 -0.01287 -0.01294 2.83888 R2 3.43697 0.00465 0.00192 0.01694 0.01886 3.45584 R3 2.06700 -0.00159 -0.00173 -0.00380 -0.00553 2.06147 R4 2.06700 -0.00159 -0.00173 -0.00380 -0.00553 2.06147 R5 2.64270 0.00164 0.00455 -0.00061 0.00395 2.64664 R6 2.64270 0.00164 0.00455 -0.00061 0.00395 2.64664 R7 2.63328 0.00106 0.00440 -0.00164 0.00276 2.63604 R8 2.06152 -0.00221 -0.00106 -0.00610 -0.00717 2.05435 R9 2.63648 0.00122 0.00459 -0.00158 0.00301 2.63950 R10 2.05907 -0.00202 -0.00123 -0.00539 -0.00662 2.05245 R11 2.63648 0.00122 0.00459 -0.00158 0.00301 2.63950 R12 2.05935 -0.00208 -0.00121 -0.00560 -0.00681 2.05253 R13 2.63328 0.00106 0.00440 -0.00164 0.00276 2.63604 R14 2.05907 -0.00202 -0.00123 -0.00539 -0.00662 2.05245 R15 2.06152 -0.00221 -0.00106 -0.00610 -0.00717 2.05435 A1 1.95960 0.00185 0.00158 0.00507 0.00666 1.96626 A2 1.94705 0.00001 -0.00041 0.00246 0.00204 1.94909 A3 1.94705 0.00001 -0.00041 0.00246 0.00204 1.94909 A4 1.85729 -0.00142 -0.00046 -0.01106 -0.01151 1.84578 A5 1.85729 -0.00142 -0.00046 -0.01106 -0.01151 1.84578 A6 1.89048 0.00083 0.00011 0.01129 0.01136 1.90184 A7 2.10380 -0.00021 -0.00019 -0.00083 -0.00106 2.10275 A8 2.10380 -0.00021 -0.00019 -0.00083 -0.00106 2.10275 A9 2.07546 0.00042 0.00039 0.00188 0.00223 2.07769 A10 2.10549 -0.00040 -0.00025 -0.00149 -0.00175 2.10374 A11 2.08962 -0.00030 -0.00013 -0.00231 -0.00243 2.08718 A12 2.08808 0.00069 0.00038 0.00380 0.00418 2.09226 A13 2.09495 0.00007 0.00001 0.00021 0.00022 2.09517 A14 2.09151 -0.00008 -0.00016 -0.00030 -0.00046 2.09105 A15 2.09672 0.00001 0.00015 0.00009 0.00024 2.09697 A16 2.09000 0.00023 0.00009 0.00079 0.00087 2.09087 A17 2.09659 -0.00012 -0.00004 -0.00039 -0.00043 2.09616 A18 2.09659 -0.00012 -0.00004 -0.00039 -0.00043 2.09616 A19 2.09495 0.00007 0.00001 0.00021 0.00022 2.09517 A20 2.09672 0.00001 0.00015 0.00009 0.00024 2.09697 A21 2.09151 -0.00008 -0.00016 -0.00030 -0.00046 2.09105 A22 2.10549 -0.00040 -0.00025 -0.00149 -0.00175 2.10374 A23 2.08962 -0.00030 -0.00013 -0.00231 -0.00243 2.08718 A24 2.08808 0.00069 0.00038 0.00380 0.00418 2.09226 D1 -1.57920 0.00015 0.00026 0.00785 0.00810 -1.57110 D2 1.57920 -0.00015 -0.00026 -0.00785 -0.00810 1.57110 D3 0.50392 -0.00040 0.00048 -0.00113 -0.00068 0.50324 D4 -2.62087 -0.00069 -0.00004 -0.01682 -0.01687 -2.63774 D5 2.62087 0.00069 0.00004 0.01682 0.01687 2.63774 D6 -0.50392 0.00040 -0.00048 0.00113 0.00068 -0.50324 D7 -3.13479 -0.00004 -0.00029 -0.00424 -0.00454 -3.13932 D8 0.01058 -0.00008 -0.00028 -0.00598 -0.00627 0.00432 D9 -0.00972 0.00024 0.00021 0.01118 0.01140 0.00167 D10 3.13565 0.00020 0.00022 0.00944 0.00967 -3.13787 D11 3.13479 0.00004 0.00029 0.00424 0.00454 3.13932 D12 -0.01058 0.00008 0.00028 0.00598 0.00627 -0.00432 D13 0.00972 -0.00024 -0.00021 -0.01118 -0.01140 -0.00167 D14 -3.13565 -0.00020 -0.00022 -0.00944 -0.00967 3.13787 D15 0.00447 -0.00012 -0.00009 -0.00524 -0.00532 -0.00085 D16 -3.13927 -0.00012 -0.00010 -0.00506 -0.00516 3.13876 D17 -3.14089 -0.00008 -0.00010 -0.00351 -0.00360 3.13869 D18 -0.00145 -0.00008 -0.00011 -0.00333 -0.00344 -0.00489 D19 0.00093 -0.00001 -0.00004 -0.00090 -0.00094 -0.00000 D20 3.14004 -0.00000 -0.00002 0.00005 0.00002 3.14006 D21 -3.13850 -0.00001 -0.00003 -0.00108 -0.00110 -3.13960 D22 0.00060 0.00000 -0.00001 -0.00014 -0.00014 0.00046 D23 -0.00093 0.00001 0.00004 0.00090 0.00094 0.00000 D24 3.13850 0.00001 0.00003 0.00108 0.00110 3.13960 D25 -3.14004 0.00000 0.00002 -0.00005 -0.00002 -3.14006 D26 -0.00060 -0.00000 0.00001 0.00014 0.00014 -0.00046 D27 -0.00447 0.00012 0.00009 0.00524 0.00532 0.00085 D28 3.14089 0.00008 0.00010 0.00351 0.00360 -3.13869 D29 3.13927 0.00012 0.00010 0.00506 0.00516 -3.13876 D30 0.00145 0.00008 0.00011 0.00333 0.00344 0.00489 Item Value Threshold Converged? Maximum Force 0.004651 0.000450 NO RMS Force 0.001117 0.000300 NO Maximum Displacement 0.017824 0.001800 NO RMS Displacement 0.004191 0.001200 NO Predicted change in Energy=-1.721279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000015 -0.027705 2 6 0 0.000191 -0.013525 1.474502 3 6 0 1.207179 -0.003290 2.184849 4 6 0 1.208779 -0.018571 3.579698 5 6 0 0.000610 -0.043282 4.280170 6 6 0 -1.207776 -0.052619 3.579698 7 6 0 -1.206607 -0.037298 2.184849 8 1 0 -2.148724 -0.041885 1.642429 9 1 0 -2.150516 -0.073688 4.118616 10 1 0 0.000798 -0.056637 5.366242 11 1 0 2.151739 -0.013073 4.118616 12 1 0 2.149051 0.018667 1.642429 13 17 0 -0.023863 1.693735 -0.716958 14 1 0 0.894674 -0.472948 -0.434996 15 1 0 -0.880995 -0.497966 -0.434996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502268 0.000000 3 C 2.520454 1.400542 0.000000 4 C 3.804583 2.427460 1.394934 0.000000 5 C 4.308093 2.805826 2.418219 1.396762 0.000000 6 C 3.804583 2.427460 2.789273 2.416794 1.396762 7 C 2.520454 1.400542 2.414026 2.789273 2.418219 8 H 2.721785 2.155652 3.399676 3.876387 3.402546 9 H 4.671416 3.408885 3.875375 3.402695 2.157398 10 H 5.394245 3.891979 3.402861 2.156943 1.086154 11 H 4.671416 3.408885 2.152149 1.086111 2.157398 12 H 2.721785 2.155652 1.087117 2.153720 3.402546 13 Cl 1.828750 2.778095 3.579922 4.786716 5.290474 14 H 1.090881 2.158090 2.679893 4.052517 4.818377 15 H 1.090881 2.158090 3.386556 4.551345 4.818377 6 7 8 9 10 6 C 0.000000 7 C 1.394934 0.000000 8 H 2.153720 1.087117 0.000000 9 H 1.086111 2.152149 2.476392 0.000000 10 H 2.156943 3.402861 4.299703 2.486969 0.000000 11 H 3.402695 3.875375 4.962490 4.302682 2.486969 12 H 3.876387 3.399676 4.298201 4.962490 4.299703 13 Cl 4.786716 3.579922 3.618579 5.570387 6.330065 14 H 4.551345 3.386556 3.709957 5.492538 5.884445 15 H 4.052517 2.679893 2.476054 4.746270 5.884445 11 12 13 14 15 11 H 0.000000 12 H 2.476392 0.000000 13 Cl 5.570387 3.618579 0.000000 14 H 4.746270 2.476054 2.370175 0.000000 15 H 5.492538 3.709957 2.370175 1.775845 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421856 -1.649941 -0.000000 2 6 0 -0.418917 -0.147675 -0.000000 3 6 0 -0.417893 0.562703 1.207013 4 6 0 -0.417893 1.957636 1.208397 5 6 0 -0.417896 2.658151 0.000000 6 6 0 -0.417893 1.957636 -1.208397 7 6 0 -0.417893 0.562703 -1.207013 8 1 0 -0.415158 0.020220 -2.149101 9 1 0 -0.419767 2.496607 -2.151341 10 1 0 -0.419337 3.744303 0.000000 11 1 0 -0.419767 2.496607 2.151341 12 1 0 -0.415158 0.020220 2.149101 13 17 0 1.264369 -2.357734 -0.000000 14 1 0 -0.911815 -2.051881 0.887923 15 1 0 -0.911815 -2.051881 -0.887923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1958199 0.9729059 0.8721231 Standard basis: 6-31G(d) (6D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 388.2726288685 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 4.74D-04 NBF= 85 53 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 85 53 Initial guess from the checkpoint file: "/scratch/webmo-13362/514131/Gau-24098.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000394 Ang= -0.05 deg. 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') (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') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=69106787. 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(RB3LYP) = -731.160196946 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051547 -0.003658620 0.002706820 2 6 -0.000006662 0.000472860 -0.001079479 3 6 -0.000134129 -0.000065386 0.000794541 4 6 -0.000548545 -0.000027620 -0.000427080 5 6 -0.000000817 0.000058002 -0.000728417 6 6 0.000549106 -0.000012155 -0.000427080 7 6 0.000135918 -0.000061582 0.000794541 8 1 -0.000164531 0.000029689 -0.000230117 9 1 -0.000272077 -0.000015329 0.000205758 10 1 0.000000300 -0.000021293 0.000325552 11 1 0.000272401 -0.000007658 0.000205758 12 1 0.000163629 0.000034312 -0.000230117 13 17 -0.000031927 0.002266093 -0.001132705 14 1 0.000240767 0.000507836 -0.000388987 15 1 -0.000254978 0.000500851 -0.000388987 ------------------------------------------------------------------- Cartesian Forces: Max 0.003658620 RMS 0.000853336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002525647 RMS 0.000374490 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.14D-04 DEPred=-1.72D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-02 DXNew= 8.4853D-01 1.5948D-01 Trust test= 1.24D+00 RLast= 5.32D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.01953 0.02809 0.02831 0.02835 Eigenvalues --- 0.02847 0.02855 0.02858 0.02859 0.02862 Eigenvalues --- 0.06368 0.06992 0.15270 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16107 0.19895 Eigenvalues --- 0.22000 0.22009 0.23047 0.23660 0.25000 Eigenvalues --- 0.31183 0.32185 0.32326 0.33250 0.33254 Eigenvalues --- 0.33292 0.33317 0.37521 0.50433 0.50478 Eigenvalues --- 0.56160 0.56543 0.56828 0.61634 RFO step: Lambda=-4.61642859D-05 EMin= 6.34998871D-03 Quartic linear search produced a step of 0.23532. Iteration 1 RMS(Cart)= 0.00176327 RMS(Int)= 0.00001319 Iteration 2 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000997 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000997 ClnCor: largest displacement from symmetrization is 7.20D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83888 -0.00080 -0.00304 -0.00159 -0.00463 2.83424 R2 3.45584 0.00253 0.00444 0.00971 0.01415 3.46999 R3 2.06147 0.00012 -0.00130 0.00092 -0.00038 2.06108 R4 2.06147 0.00012 -0.00130 0.00092 -0.00038 2.06108 R5 2.64664 0.00007 0.00093 0.00018 0.00111 2.64775 R6 2.64664 0.00007 0.00093 0.00018 0.00111 2.64775 R7 2.63604 -0.00042 0.00065 -0.00081 -0.00016 2.63588 R8 2.05435 0.00026 -0.00169 0.00167 -0.00001 2.05434 R9 2.63950 -0.00032 0.00071 -0.00064 0.00007 2.63957 R10 2.05245 0.00034 -0.00156 0.00189 0.00033 2.05278 R11 2.63950 -0.00032 0.00071 -0.00064 0.00007 2.63957 R12 2.05253 0.00033 -0.00160 0.00187 0.00027 2.05280 R13 2.63604 -0.00042 0.00065 -0.00081 -0.00016 2.63588 R14 2.05245 0.00034 -0.00156 0.00189 0.00033 2.05278 R15 2.05435 0.00026 -0.00169 0.00167 -0.00001 2.05434 A1 1.96626 0.00009 0.00157 -0.00155 0.00003 1.96628 A2 1.94909 0.00046 0.00048 0.00419 0.00464 1.95373 A3 1.94909 0.00046 0.00048 0.00419 0.00464 1.95373 A4 1.84578 -0.00055 -0.00271 -0.00496 -0.00767 1.83811 A5 1.84578 -0.00055 -0.00271 -0.00496 -0.00767 1.83811 A6 1.90184 -0.00002 0.00267 0.00227 0.00489 1.90673 A7 2.10275 0.00007 -0.00025 0.00032 0.00007 2.10281 A8 2.10275 0.00007 -0.00025 0.00032 0.00007 2.10281 A9 2.07769 -0.00013 0.00052 -0.00065 -0.00013 2.07756 A10 2.10374 0.00000 -0.00041 0.00030 -0.00011 2.10363 A11 2.08718 -0.00012 -0.00057 -0.00073 -0.00130 2.08588 A12 2.09226 0.00012 0.00098 0.00042 0.00141 2.09367 A13 2.09517 0.00000 0.00005 -0.00014 -0.00009 2.09508 A14 2.09105 0.00004 -0.00011 0.00043 0.00032 2.09137 A15 2.09697 -0.00005 0.00006 -0.00029 -0.00023 2.09674 A16 2.09087 0.00012 0.00020 0.00033 0.00053 2.09140 A17 2.09616 -0.00006 -0.00010 -0.00016 -0.00027 2.09589 A18 2.09616 -0.00006 -0.00010 -0.00016 -0.00027 2.09589 A19 2.09517 0.00000 0.00005 -0.00014 -0.00009 2.09508 A20 2.09697 -0.00005 0.00006 -0.00029 -0.00023 2.09674 A21 2.09105 0.00004 -0.00011 0.00043 0.00032 2.09137 A22 2.10374 0.00000 -0.00041 0.00030 -0.00011 2.10363 A23 2.08718 -0.00012 -0.00057 -0.00073 -0.00130 2.08588 A24 2.09226 0.00012 0.00098 0.00042 0.00141 2.09367 D1 -1.57110 -0.00002 0.00191 -0.00206 -0.00015 -1.57125 D2 1.57110 0.00002 -0.00191 0.00206 0.00015 1.57125 D3 0.50324 -0.00035 -0.00016 -0.00655 -0.00674 0.49651 D4 -2.63774 -0.00030 -0.00397 -0.00244 -0.00643 -2.64417 D5 2.63774 0.00030 0.00397 0.00244 0.00643 2.64417 D6 -0.50324 0.00035 0.00016 0.00655 0.00674 -0.49651 D7 -3.13932 0.00004 -0.00107 0.00248 0.00141 -3.13791 D8 0.00432 0.00004 -0.00147 0.00276 0.00129 0.00560 D9 0.00167 -0.00000 0.00268 -0.00158 0.00111 0.00278 D10 -3.13787 -0.00000 0.00228 -0.00129 0.00098 -3.13689 D11 3.13932 -0.00004 0.00107 -0.00248 -0.00141 3.13791 D12 -0.00432 -0.00004 0.00147 -0.00276 -0.00129 -0.00560 D13 -0.00167 0.00000 -0.00268 0.00158 -0.00111 -0.00278 D14 3.13787 0.00000 -0.00228 0.00129 -0.00098 3.13689 D15 -0.00085 -0.00000 -0.00125 0.00056 -0.00069 -0.00153 D16 3.13876 -0.00001 -0.00121 0.00041 -0.00081 3.13795 D17 3.13869 -0.00000 -0.00085 0.00028 -0.00057 3.13813 D18 -0.00489 -0.00001 -0.00081 0.00012 -0.00069 -0.00558 D19 -0.00000 0.00001 -0.00022 0.00047 0.00025 0.00024 D20 3.14006 -0.00001 0.00000 -0.00040 -0.00039 3.13967 D21 -3.13960 0.00001 -0.00026 0.00063 0.00037 -3.13923 D22 0.00046 -0.00001 -0.00003 -0.00024 -0.00027 0.00019 D23 0.00000 -0.00001 0.00022 -0.00047 -0.00025 -0.00024 D24 3.13960 -0.00001 0.00026 -0.00063 -0.00037 3.13923 D25 -3.14006 0.00001 -0.00000 0.00040 0.00039 -3.13967 D26 -0.00046 0.00001 0.00003 0.00024 0.00027 -0.00019 D27 0.00085 0.00000 0.00125 -0.00056 0.00069 0.00153 D28 -3.13869 0.00000 0.00085 -0.00028 0.00057 -3.13813 D29 -3.13876 0.00001 0.00121 -0.00041 0.00081 -3.13795 D30 0.00489 0.00001 0.00081 -0.00012 0.00069 0.00558 Item Value Threshold Converged? Maximum Force 0.002526 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.007507 0.001800 NO RMS Displacement 0.001763 0.001200 NO Predicted change in Energy=-3.117875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000056 -0.003957 -0.025157 2 6 0 0.000212 -0.015045 1.474620 3 6 0 1.207647 -0.003839 2.185352 4 6 0 1.208997 -0.018555 3.580122 5 6 0 0.000603 -0.042829 4.280298 6 6 0 -1.207995 -0.052608 3.580122 7 6 0 -1.207060 -0.037860 2.185352 8 1 0 -2.148502 -0.042233 1.641773 9 1 0 -2.150621 -0.073694 4.119594 10 1 0 0.000791 -0.056111 5.366511 11 1 0 2.151844 -0.013076 4.119594 12 1 0 2.148839 0.018313 1.641773 13 17 0 -0.023889 1.695557 -0.720032 14 1 0 0.896023 -0.470685 -0.436238 15 1 0 -0.882407 -0.495742 -0.436238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499818 0.000000 3 C 2.518854 1.401130 0.000000 4 C 3.802603 2.427821 1.394849 0.000000 5 C 4.305631 2.805816 2.418114 1.396801 0.000000 6 C 3.802603 2.427821 2.789819 2.417232 1.396801 7 C 2.518854 1.401130 2.414947 2.789819 2.418114 8 H 2.719636 2.155377 3.400102 3.876926 3.403009 9 H 4.670036 3.409606 3.876099 3.403102 2.157440 10 H 5.391921 3.892108 3.402795 2.156933 1.086294 11 H 4.670036 3.409606 2.152414 1.086287 2.157440 12 H 2.719636 2.155377 1.087111 2.154497 3.403009 13 Cl 1.836239 2.782667 3.584115 4.790565 5.293948 14 H 1.090679 2.159043 2.681005 4.053828 4.819809 15 H 1.090679 2.159043 3.388662 4.553332 4.819809 6 7 8 9 10 6 C 0.000000 7 C 1.394849 0.000000 8 H 2.154497 1.087111 0.000000 9 H 1.086287 2.152414 2.478021 0.000000 10 H 2.156933 3.402795 4.300387 2.486702 0.000000 11 H 3.403102 3.876099 4.963206 4.302892 2.486702 12 H 3.876926 3.400102 4.297767 4.963206 4.300387 13 Cl 4.790565 3.584115 3.621052 5.574515 6.333637 14 H 4.553332 3.388662 3.710908 5.495021 5.886019 15 H 4.053828 2.681005 2.475237 4.747852 5.886019 11 12 13 14 15 11 H 0.000000 12 H 2.478021 0.000000 13 Cl 5.574515 3.621052 0.000000 14 H 4.747852 2.475237 2.370524 0.000000 15 H 5.495021 3.710908 2.370524 1.778607 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425103 -1.647129 0.000000 2 6 0 -0.420349 -0.147319 0.000000 3 6 0 -0.418647 0.563434 1.207474 4 6 0 -0.418647 1.958283 1.208616 5 6 0 -0.418498 2.658496 0.000000 6 6 0 -0.418647 1.958283 -1.208616 7 6 0 -0.418647 0.563434 -1.207474 8 1 0 -0.415498 0.019792 -2.148884 9 1 0 -0.420752 2.497807 -2.151446 10 1 0 -0.420307 3.744789 0.000000 11 1 0 -0.420752 2.497807 2.151446 12 1 0 -0.415498 0.019792 2.148884 13 17 0 1.267145 -2.359919 -0.000000 14 1 0 -0.908722 -2.053125 0.889304 15 1 0 -0.908722 -2.053125 -0.889304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1905546 0.9716011 0.8711715 Standard basis: 6-31G(d) (6D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 388.0650437203 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 4.75D-04 NBF= 85 53 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 85 53 Initial guess from the checkpoint file: "/scratch/webmo-13362/514131/Gau-24098.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000127 Ang= -0.01 deg. 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') (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') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=69106787. 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(RB3LYP) = -731.160237106 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018548 -0.001316508 0.000737471 2 6 -0.000006546 0.000464586 0.000045738 3 6 -0.000539855 -0.000114613 0.000479908 4 6 -0.000442270 0.000007275 -0.000397282 5 6 0.000000214 -0.000015193 -0.000601879 6 6 0.000441889 0.000019732 -0.000397282 7 6 0.000542870 -0.000099358 0.000479908 8 1 -0.000227144 -0.000003046 -0.000104815 9 1 -0.000173371 0.000010885 0.000121541 10 1 0.000000106 -0.000007496 0.000230933 11 1 0.000172996 0.000015765 0.000121541 12 1 0.000227140 0.000003355 -0.000104815 13 17 -0.000013310 0.000944714 -0.000301485 14 1 0.000064265 0.000045866 -0.000154741 15 1 -0.000065531 0.000044037 -0.000154741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316508 RMS 0.000363532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000988103 RMS 0.000184976 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.02D-05 DEPred=-3.12D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 8.4853D-01 7.3936D-02 Trust test= 1.29D+00 RLast= 2.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00635 0.01973 0.02818 0.02831 0.02834 Eigenvalues --- 0.02847 0.02858 0.02858 0.02861 0.02864 Eigenvalues --- 0.05594 0.06995 0.14018 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16094 0.18274 Eigenvalues --- 0.22000 0.22009 0.22974 0.23645 0.25000 Eigenvalues --- 0.31358 0.32185 0.32292 0.33250 0.33256 Eigenvalues --- 0.33307 0.33317 0.38208 0.50436 0.50512 Eigenvalues --- 0.56160 0.56539 0.56828 0.59408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.24787911D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41377 -0.41377 Iteration 1 RMS(Cart)= 0.00081586 RMS(Int)= 0.00000524 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 ClnCor: largest displacement from symmetrization is 2.57D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83424 -0.00013 -0.00192 0.00020 -0.00171 2.83253 R2 3.46999 0.00099 0.00586 0.00166 0.00752 3.47751 R3 2.06108 0.00009 -0.00016 0.00014 -0.00002 2.06106 R4 2.06108 0.00009 -0.00016 0.00014 -0.00002 2.06106 R5 2.64775 -0.00028 0.00046 -0.00069 -0.00024 2.64752 R6 2.64775 -0.00028 0.00046 -0.00069 -0.00024 2.64752 R7 2.63588 -0.00046 -0.00007 -0.00080 -0.00087 2.63502 R8 2.05434 0.00025 -0.00001 0.00058 0.00057 2.05492 R9 2.63957 -0.00036 0.00003 -0.00063 -0.00060 2.63897 R10 2.05278 0.00021 0.00014 0.00034 0.00048 2.05326 R11 2.63957 -0.00036 0.00003 -0.00063 -0.00060 2.63897 R12 2.05280 0.00023 0.00011 0.00043 0.00054 2.05334 R13 2.63588 -0.00046 -0.00007 -0.00080 -0.00087 2.63502 R14 2.05278 0.00021 0.00014 0.00034 0.00048 2.05326 R15 2.05434 0.00025 -0.00001 0.00058 0.00057 2.05492 A1 1.96628 -0.00030 0.00001 -0.00171 -0.00170 1.96458 A2 1.95373 0.00020 0.00192 0.00044 0.00234 1.95607 A3 1.95373 0.00020 0.00192 0.00044 0.00234 1.95607 A4 1.83811 -0.00002 -0.00317 0.00079 -0.00238 1.83573 A5 1.83811 -0.00002 -0.00317 0.00079 -0.00238 1.83573 A6 1.90673 -0.00009 0.00202 -0.00071 0.00129 1.90801 A7 2.10281 0.00004 0.00003 0.00013 0.00015 2.10297 A8 2.10281 0.00004 0.00003 0.00013 0.00015 2.10297 A9 2.07756 -0.00009 -0.00005 -0.00026 -0.00031 2.07725 A10 2.10363 0.00004 -0.00005 0.00020 0.00015 2.10378 A11 2.08588 0.00000 -0.00054 0.00033 -0.00020 2.08568 A12 2.09367 -0.00004 0.00058 -0.00053 0.00005 2.09372 A13 2.09508 -0.00001 -0.00004 -0.00002 -0.00006 2.09501 A14 2.09137 0.00002 0.00013 0.00006 0.00020 2.09157 A15 2.09674 -0.00002 -0.00009 -0.00004 -0.00013 2.09660 A16 2.09140 0.00002 0.00022 -0.00008 0.00014 2.09153 A17 2.09589 -0.00001 -0.00011 0.00004 -0.00007 2.09583 A18 2.09589 -0.00001 -0.00011 0.00004 -0.00007 2.09583 A19 2.09508 -0.00001 -0.00004 -0.00002 -0.00006 2.09501 A20 2.09674 -0.00002 -0.00009 -0.00004 -0.00013 2.09660 A21 2.09137 0.00002 0.00013 0.00006 0.00020 2.09157 A22 2.10363 0.00004 -0.00005 0.00020 0.00015 2.10378 A23 2.08588 0.00000 -0.00054 0.00033 -0.00020 2.08568 A24 2.09367 -0.00004 0.00058 -0.00053 0.00005 2.09372 D1 -1.57125 -0.00002 -0.00006 -0.00102 -0.00108 -1.57233 D2 1.57125 0.00002 0.00006 0.00102 0.00108 1.57233 D3 0.49651 -0.00011 -0.00279 -0.00088 -0.00367 0.49283 D4 -2.64417 -0.00007 -0.00266 0.00115 -0.00152 -2.64569 D5 2.64417 0.00007 0.00266 -0.00115 0.00152 2.64569 D6 -0.49651 0.00011 0.00279 0.00088 0.00367 -0.49283 D7 -3.13791 0.00002 0.00058 0.00051 0.00109 -3.13682 D8 0.00560 0.00003 0.00053 0.00102 0.00155 0.00715 D9 0.00278 -0.00003 0.00046 -0.00150 -0.00104 0.00174 D10 -3.13689 -0.00002 0.00041 -0.00098 -0.00058 -3.13747 D11 3.13791 -0.00002 -0.00058 -0.00051 -0.00109 3.13682 D12 -0.00560 -0.00003 -0.00053 -0.00102 -0.00155 -0.00715 D13 -0.00278 0.00003 -0.00046 0.00150 0.00104 -0.00174 D14 3.13689 0.00002 -0.00041 0.00098 0.00058 3.13747 D15 -0.00153 0.00002 -0.00028 0.00085 0.00057 -0.00097 D16 3.13795 0.00002 -0.00033 0.00085 0.00051 3.13846 D17 3.13813 0.00001 -0.00023 0.00034 0.00011 3.13823 D18 -0.00558 0.00001 -0.00028 0.00034 0.00005 -0.00552 D19 0.00024 -0.00000 0.00010 -0.00019 -0.00008 0.00016 D20 3.13967 -0.00000 -0.00016 0.00002 -0.00015 3.13952 D21 -3.13923 -0.00000 0.00015 -0.00018 -0.00003 -3.13926 D22 0.00019 -0.00000 -0.00011 0.00002 -0.00009 0.00010 D23 -0.00024 0.00000 -0.00010 0.00019 0.00008 -0.00016 D24 3.13923 0.00000 -0.00015 0.00018 0.00003 3.13926 D25 -3.13967 0.00000 0.00016 -0.00002 0.00015 -3.13952 D26 -0.00019 0.00000 0.00011 -0.00002 0.00009 -0.00010 D27 0.00153 -0.00002 0.00028 -0.00085 -0.00057 0.00097 D28 -3.13813 -0.00001 0.00023 -0.00034 -0.00011 -3.13823 D29 -3.13795 -0.00002 0.00033 -0.00085 -0.00051 -3.13846 D30 0.00558 -0.00001 0.00028 -0.00034 -0.00005 0.00552 Item Value Threshold Converged? Maximum Force 0.000988 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.003810 0.001800 NO RMS Displacement 0.000816 0.001200 YES Predicted change in Energy=-6.240046D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000083 -0.005912 -0.024121 2 6 0 0.000212 -0.015064 1.474763 3 6 0 1.207435 -0.004249 2.185616 4 6 0 1.208771 -0.018474 3.579934 5 6 0 0.000599 -0.042549 4.279871 6 6 0 -1.207770 -0.052521 3.579934 7 6 0 -1.206836 -0.038264 2.185616 8 1 0 -2.148512 -0.042887 1.641838 9 1 0 -2.150509 -0.073435 4.119722 10 1 0 0.000783 -0.055593 5.366374 11 1 0 2.151725 -0.012820 4.119722 12 1 0 2.148868 0.017660 1.641838 13 17 0 -0.023917 1.697573 -0.719797 14 1 0 0.896417 -0.470380 -0.436933 15 1 0 -0.882809 -0.495448 -0.436933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498911 0.000000 3 C 2.518062 1.401006 0.000000 4 C 3.801354 2.427420 1.394391 0.000000 5 C 4.304148 2.805243 2.417400 1.396485 0.000000 6 C 3.801354 2.427420 2.789206 2.416781 1.396485 7 C 2.518062 1.401006 2.414511 2.789206 2.417400 8 H 2.719053 2.155390 3.399937 3.876617 3.402632 9 H 4.669158 3.409519 3.875738 3.402815 2.157283 10 H 5.390724 3.891823 3.402333 2.156845 1.086581 11 H 4.669158 3.409519 2.152329 1.086538 2.157283 12 H 2.719053 2.155390 1.087414 2.154369 3.402632 13 Cl 1.840218 2.783846 3.585227 4.790827 5.293894 14 H 1.090669 2.159879 2.681749 4.054258 4.820143 15 H 1.090669 2.159879 3.389419 4.553837 4.820143 6 7 8 9 10 6 C 0.000000 7 C 1.394391 0.000000 8 H 2.154369 1.087414 0.000000 9 H 1.086538 2.152329 2.478073 0.000000 10 H 2.156845 3.402333 4.300210 2.486467 0.000000 11 H 3.402815 3.875738 4.963149 4.302661 2.486467 12 H 3.876617 3.399937 4.297807 4.963149 4.300210 13 Cl 4.790827 3.585227 3.622213 5.574927 6.333694 14 H 4.553837 3.389419 3.711554 5.495856 5.886645 15 H 4.054258 2.681749 2.475501 4.748502 5.886645 11 12 13 14 15 11 H 0.000000 12 H 2.478073 0.000000 13 Cl 5.574927 3.622213 0.000000 14 H 4.748502 2.475501 2.372140 0.000000 15 H 5.495856 3.711554 2.372140 1.779402 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426785 -1.646344 0.000000 2 6 0 -0.420628 -0.147445 -0.000000 3 6 0 -0.419560 0.563435 1.207256 4 6 0 -0.419560 1.957825 1.208390 5 6 0 -0.419462 2.657798 -0.000000 6 6 0 -0.419560 1.957825 -1.208390 7 6 0 -0.419560 0.563435 -1.207256 8 1 0 -0.416471 0.019596 -2.148903 9 1 0 -0.421677 2.497663 -2.151330 10 1 0 -0.421409 3.744378 -0.000000 11 1 0 -0.421677 2.497663 2.151330 12 1 0 -0.416471 0.019596 2.148903 13 17 0 1.269674 -2.359385 0.000000 14 1 0 -0.908026 -2.054262 0.889701 15 1 0 -0.908026 -2.054262 -0.889701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1877848 0.9714313 0.8712303 Standard basis: 6-31G(d) (6D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 388.0211267439 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 4.74D-04 NBF= 85 53 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 85 53 Initial guess from the checkpoint file: "/scratch/webmo-13362/514131/Gau-24098.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000283 Ang= -0.03 deg. 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") (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') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=69106787. 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(RB3LYP) = -731.160243979 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001893 -0.000134362 -0.000025198 2 6 -0.000001788 0.000126902 0.000139894 3 6 -0.000163321 -0.000027708 0.000039831 4 6 -0.000062104 0.000002911 -0.000076408 5 6 0.000000156 -0.000011040 -0.000072796 6 6 0.000061997 0.000004660 -0.000076408 7 6 0.000164037 -0.000023096 0.000039831 8 1 -0.000056582 -0.000004566 -0.000000845 9 1 -0.000034556 0.000004957 0.000020807 10 1 -0.000000001 0.000000076 0.000042221 11 1 0.000034403 0.000005928 0.000020807 12 1 0.000056688 -0.000002970 -0.000000845 13 17 -0.000001206 0.000085610 0.000014928 14 1 0.000010494 -0.000013505 -0.000032909 15 1 -0.000010109 -0.000013796 -0.000032909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164037 RMS 0.000059459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126662 RMS 0.000035003 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.87D-06 DEPred=-6.24D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 8.4853D-01 3.4950D-02 Trust test= 1.10D+00 RLast= 1.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00635 0.01946 0.02818 0.02831 0.02833 Eigenvalues --- 0.02847 0.02857 0.02858 0.02861 0.02862 Eigenvalues --- 0.05365 0.07005 0.13987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16023 0.18541 Eigenvalues --- 0.22000 0.22010 0.22350 0.23507 0.25000 Eigenvalues --- 0.31436 0.32185 0.32329 0.33250 0.33256 Eigenvalues --- 0.33315 0.33317 0.35756 0.50434 0.50594 Eigenvalues --- 0.56160 0.56542 0.56828 0.59561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.42111943D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26640 -0.34624 0.07984 Iteration 1 RMS(Cart)= 0.00026411 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 5.36D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83253 0.00008 -0.00009 0.00026 0.00017 2.83270 R2 3.47751 0.00007 0.00087 -0.00028 0.00059 3.47810 R3 2.06106 0.00003 0.00003 0.00004 0.00007 2.06113 R4 2.06106 0.00003 0.00003 0.00004 0.00007 2.06113 R5 2.64752 -0.00009 -0.00015 -0.00003 -0.00018 2.64733 R6 2.64752 -0.00009 -0.00015 -0.00003 -0.00018 2.64733 R7 2.63502 -0.00007 -0.00022 0.00006 -0.00016 2.63486 R8 2.05492 0.00005 0.00015 -0.00002 0.00014 2.05505 R9 2.63897 -0.00005 -0.00016 0.00006 -0.00011 2.63887 R10 2.05326 0.00004 0.00010 0.00001 0.00011 2.05337 R11 2.63897 -0.00005 -0.00016 0.00006 -0.00011 2.63887 R12 2.05334 0.00004 0.00012 -0.00001 0.00011 2.05346 R13 2.63502 -0.00007 -0.00022 0.00006 -0.00016 2.63486 R14 2.05326 0.00004 0.00010 0.00001 0.00011 2.05337 R15 2.05492 0.00005 0.00015 -0.00002 0.00014 2.05505 A1 1.96458 -0.00013 -0.00046 -0.00025 -0.00071 1.96387 A2 1.95607 0.00005 0.00025 0.00015 0.00040 1.95648 A3 1.95607 0.00005 0.00025 0.00015 0.00040 1.95648 A4 1.83573 0.00003 -0.00002 -0.00005 -0.00008 1.83565 A5 1.83573 0.00003 -0.00002 -0.00005 -0.00008 1.83565 A6 1.90801 -0.00003 -0.00005 0.00004 -0.00000 1.90801 A7 2.10297 0.00001 0.00004 0.00003 0.00006 2.10303 A8 2.10297 0.00001 0.00004 0.00003 0.00006 2.10303 A9 2.07725 -0.00002 -0.00007 -0.00005 -0.00013 2.07712 A10 2.10378 0.00002 0.00005 0.00005 0.00010 2.10388 A11 2.08568 0.00002 0.00005 0.00009 0.00014 2.08582 A12 2.09372 -0.00004 -0.00010 -0.00014 -0.00024 2.09348 A13 2.09501 -0.00000 -0.00001 0.00002 0.00001 2.09502 A14 2.09157 0.00000 0.00003 -0.00002 0.00000 2.09157 A15 2.09660 -0.00000 -0.00002 0.00001 -0.00001 2.09659 A16 2.09153 -0.00002 -0.00001 -0.00008 -0.00009 2.09144 A17 2.09583 0.00001 0.00000 0.00004 0.00004 2.09587 A18 2.09583 0.00001 0.00000 0.00004 0.00004 2.09587 A19 2.09501 -0.00000 -0.00001 0.00002 0.00001 2.09502 A20 2.09660 -0.00000 -0.00002 0.00001 -0.00001 2.09659 A21 2.09157 0.00000 0.00003 -0.00002 0.00000 2.09157 A22 2.10378 0.00002 0.00005 0.00005 0.00010 2.10388 A23 2.08568 0.00002 0.00005 0.00009 0.00014 2.08582 A24 2.09372 -0.00004 -0.00010 -0.00014 -0.00024 2.09348 D1 -1.57233 -0.00001 -0.00028 0.00000 -0.00027 -1.57260 D2 1.57233 0.00001 0.00028 -0.00000 0.00027 1.57260 D3 0.49283 -0.00002 -0.00044 -0.00013 -0.00057 0.49226 D4 -2.64569 -0.00001 0.00011 -0.00014 -0.00003 -2.64572 D5 2.64569 0.00001 -0.00011 0.00014 0.00003 2.64572 D6 -0.49283 0.00002 0.00044 0.00013 0.00057 -0.49226 D7 -3.13682 0.00000 0.00018 -0.00006 0.00012 -3.13670 D8 0.00715 0.00000 0.00031 -0.00005 0.00026 0.00741 D9 0.00174 -0.00001 -0.00036 -0.00005 -0.00041 0.00133 D10 -3.13747 -0.00001 -0.00023 -0.00004 -0.00027 -3.13774 D11 3.13682 -0.00000 -0.00018 0.00006 -0.00012 3.13670 D12 -0.00715 -0.00000 -0.00031 0.00005 -0.00026 -0.00741 D13 -0.00174 0.00001 0.00036 0.00005 0.00041 -0.00133 D14 3.13747 0.00001 0.00023 0.00004 0.00027 3.13774 D15 -0.00097 0.00001 0.00021 0.00002 0.00022 -0.00074 D16 3.13846 0.00001 0.00020 0.00005 0.00026 3.13872 D17 3.13823 0.00000 0.00007 0.00001 0.00008 3.13832 D18 -0.00552 0.00000 0.00007 0.00005 0.00012 -0.00541 D19 0.00016 -0.00000 -0.00004 0.00001 -0.00003 0.00013 D20 3.13952 0.00000 -0.00001 0.00005 0.00004 3.13956 D21 -3.13926 -0.00000 -0.00004 -0.00002 -0.00006 -3.13932 D22 0.00010 0.00000 -0.00000 0.00001 0.00001 0.00011 D23 -0.00016 0.00000 0.00004 -0.00001 0.00003 -0.00013 D24 3.13926 0.00000 0.00004 0.00002 0.00006 3.13932 D25 -3.13952 -0.00000 0.00001 -0.00005 -0.00004 -3.13956 D26 -0.00010 -0.00000 0.00000 -0.00001 -0.00001 -0.00011 D27 0.00097 -0.00001 -0.00021 -0.00002 -0.00022 0.00074 D28 -3.13823 -0.00000 -0.00007 -0.00001 -0.00008 -3.13832 D29 -3.13846 -0.00001 -0.00020 -0.00005 -0.00026 -3.13872 D30 0.00552 -0.00000 -0.00007 -0.00005 -0.00012 0.00541 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001205 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.703682D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4989 -DE/DX = 0.0001 ! ! R2 R(1,13) 1.8402 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.401 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.401 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.3944 -DE/DX = -0.0001 ! ! R8 R(3,12) 1.0874 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3965 -DE/DX = -0.0001 ! ! R10 R(4,11) 1.0865 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3965 -DE/DX = -0.0001 ! ! R12 R(5,10) 1.0866 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3944 -DE/DX = -0.0001 ! ! R14 R(6,9) 1.0865 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! A1 A(2,1,13) 112.5622 -DE/DX = -0.0001 ! ! A2 A(2,1,14) 112.0748 -DE/DX = 0.0 ! ! A3 A(2,1,15) 112.0748 -DE/DX = 0.0 ! ! A4 A(13,1,14) 105.1796 -DE/DX = 0.0 ! ! A5 A(13,1,15) 105.1796 -DE/DX = 0.0 ! ! A6 A(14,1,15) 109.321 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4912 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4912 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.0174 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5379 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.5006 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.9614 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0354 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8379 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1266 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8359 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.082 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.082 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0354 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1266 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8379 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.5379 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.5006 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.9614 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -90.0879 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 90.0879 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 28.2373 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) -151.5868 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 151.5868 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -28.2373 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.7268 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.4098 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0999 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) -179.7635 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.7268 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.4098 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.0999 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.7635 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0553 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 179.8207 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) 179.8075 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -0.3165 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0093 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.8814 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -179.8664 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) 0.0057 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0093 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.8664 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.8814 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.0057 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) 0.0553 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -179.8075 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -179.8207 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 0.3165 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000083 -0.005912 -0.024121 2 6 0 0.000212 -0.015064 1.474763 3 6 0 1.207435 -0.004249 2.185616 4 6 0 1.208771 -0.018474 3.579934 5 6 0 0.000599 -0.042549 4.279871 6 6 0 -1.207770 -0.052521 3.579934 7 6 0 -1.206836 -0.038264 2.185616 8 1 0 -2.148512 -0.042887 1.641838 9 1 0 -2.150509 -0.073435 4.119722 10 1 0 0.000783 -0.055593 5.366374 11 1 0 2.151725 -0.012820 4.119722 12 1 0 2.148868 0.017660 1.641838 13 17 0 -0.023917 1.697573 -0.719797 14 1 0 0.896417 -0.470380 -0.436933 15 1 0 -0.882809 -0.495448 -0.436933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498911 0.000000 3 C 2.518062 1.401006 0.000000 4 C 3.801354 2.427420 1.394391 0.000000 5 C 4.304148 2.805243 2.417400 1.396485 0.000000 6 C 3.801354 2.427420 2.789206 2.416781 1.396485 7 C 2.518062 1.401006 2.414511 2.789206 2.417400 8 H 2.719053 2.155390 3.399937 3.876617 3.402632 9 H 4.669158 3.409519 3.875738 3.402815 2.157283 10 H 5.390724 3.891823 3.402333 2.156845 1.086581 11 H 4.669158 3.409519 2.152329 1.086538 2.157283 12 H 2.719053 2.155390 1.087414 2.154369 3.402632 13 Cl 1.840218 2.783846 3.585227 4.790827 5.293894 14 H 1.090669 2.159879 2.681749 4.054258 4.820143 15 H 1.090669 2.159879 3.389419 4.553837 4.820143 6 7 8 9 10 6 C 0.000000 7 C 1.394391 0.000000 8 H 2.154369 1.087414 0.000000 9 H 1.086538 2.152329 2.478073 0.000000 10 H 2.156845 3.402333 4.300210 2.486467 0.000000 11 H 3.402815 3.875738 4.963149 4.302661 2.486467 12 H 3.876617 3.399937 4.297807 4.963149 4.300210 13 Cl 4.790827 3.585227 3.622213 5.574927 6.333694 14 H 4.553837 3.389419 3.711554 5.495856 5.886645 15 H 4.054258 2.681749 2.475501 4.748502 5.886645 11 12 13 14 15 11 H 0.000000 12 H 2.478073 0.000000 13 Cl 5.574927 3.622213 0.000000 14 H 4.748502 2.475501 2.372140 0.000000 15 H 5.495856 3.711554 2.372140 1.779402 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426785 -1.646344 0.000000 2 6 0 -0.420628 -0.147445 0.000000 3 6 0 -0.419560 0.563435 1.207256 4 6 0 -0.419560 1.957825 1.208390 5 6 0 -0.419462 2.657798 -0.000000 6 6 0 -0.419560 1.957825 -1.208390 7 6 0 -0.419560 0.563435 -1.207256 8 1 0 -0.416471 0.019596 -2.148903 9 1 0 -0.421677 2.497663 -2.151330 10 1 0 -0.421409 3.744378 -0.000000 11 1 0 -0.421677 2.497663 2.151330 12 1 0 -0.416471 0.019596 2.148903 13 17 0 1.269674 -2.359385 0.000000 14 1 0 -0.908026 -2.054262 0.889701 15 1 0 -0.908026 -2.054262 -0.889701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1877848 0.9714313 0.8712303 ********************************************************************** 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") (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') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (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 -- -101.52679 -10.25060 -10.20831 -10.19909 -10.19909 Alpha occ. eigenvalues -- -10.19862 -10.19778 -10.19761 -9.44315 -7.20714 Alpha occ. eigenvalues -- -7.19724 -7.19720 -0.87090 -0.83623 -0.76197 Alpha occ. eigenvalues -- -0.75230 -0.67505 -0.61418 -0.59057 -0.52069 Alpha occ. eigenvalues -- -0.47853 -0.46942 -0.43072 -0.42958 -0.41834 Alpha occ. eigenvalues -- -0.41693 -0.36333 -0.35879 -0.35009 -0.29327 Alpha occ. eigenvalues -- -0.29111 -0.25741 -0.25302 Alpha virt. eigenvalues -- -0.02826 -0.00794 0.04437 0.08389 0.11182 Alpha virt. eigenvalues -- 0.12089 0.15257 0.15640 0.16964 0.18043 Alpha virt. eigenvalues -- 0.18852 0.22662 0.29835 0.30790 0.31621 Alpha virt. eigenvalues -- 0.33191 0.39815 0.43477 0.44136 0.46748 Alpha virt. eigenvalues -- 0.48096 0.50937 0.52221 0.53833 0.54462 Alpha virt. eigenvalues -- 0.56057 0.58716 0.59126 0.59461 0.60333 Alpha virt. eigenvalues -- 0.61889 0.62195 0.64504 0.65093 0.69731 Alpha virt. eigenvalues -- 0.69813 0.73610 0.77787 0.81998 0.82908 Alpha virt. eigenvalues -- 0.83750 0.84941 0.85901 0.87616 0.88987 Alpha virt. eigenvalues -- 0.90280 0.92585 0.92786 0.93744 0.98490 Alpha virt. eigenvalues -- 0.99452 1.04756 1.09182 1.10464 1.15656 Alpha virt. eigenvalues -- 1.17717 1.20391 1.24704 1.25157 1.37095 Alpha virt. eigenvalues -- 1.40925 1.43725 1.43863 1.46847 1.47289 Alpha virt. eigenvalues -- 1.48818 1.50445 1.78532 1.79015 1.81909 Alpha virt. eigenvalues -- 1.86461 1.88297 1.90038 1.91074 1.96576 Alpha virt. eigenvalues -- 2.03898 2.05711 2.07440 2.13386 2.15799 Alpha virt. eigenvalues -- 2.15909 2.22346 2.26549 2.30229 2.32371 Alpha virt. eigenvalues -- 2.34764 2.40170 2.56407 2.56654 2.64944 Alpha virt. eigenvalues -- 2.71181 2.72863 2.73043 2.76291 2.85996 Alpha virt. eigenvalues -- 3.04093 3.40095 4.07585 4.10224 4.10697 Alpha virt. eigenvalues -- 4.17827 4.31628 4.31968 4.38495 4.68573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.315490 0.323647 -0.060194 0.006376 0.000400 0.006376 2 C 0.323647 4.679700 0.546737 -0.020709 -0.034526 -0.020709 3 C -0.060194 0.546737 4.941587 0.530258 -0.035495 -0.045284 4 C 0.006376 -0.020709 0.530258 4.858759 0.548918 -0.026740 5 C 0.000400 -0.034526 -0.035495 0.548918 4.848719 0.548918 6 C 0.006376 -0.020709 -0.045284 -0.026740 0.548918 4.858759 7 C -0.060194 0.546737 -0.040862 -0.045284 -0.035495 0.530258 8 H -0.009705 -0.044525 0.005805 0.000378 0.004703 -0.043373 9 H -0.000191 0.003742 0.000861 0.004458 -0.042374 0.357921 10 H 0.000008 0.000733 0.004665 -0.042532 0.359395 -0.042532 11 H -0.000191 0.003742 -0.039354 0.357921 -0.042374 0.004458 12 H -0.009705 -0.044525 0.356218 -0.043373 0.004703 0.000378 13 Cl 0.226924 -0.064557 -0.000495 -0.000289 0.000048 -0.000289 14 H 0.357538 -0.029046 -0.005103 0.000066 0.000010 -0.000178 15 H 0.357538 -0.029046 0.004383 -0.000178 0.000010 0.000066 7 8 9 10 11 12 1 C -0.060194 -0.009705 -0.000191 0.000008 -0.000191 -0.009705 2 C 0.546737 -0.044525 0.003742 0.000733 0.003742 -0.044525 3 C -0.040862 0.005805 0.000861 0.004665 -0.039354 0.356218 4 C -0.045284 0.000378 0.004458 -0.042532 0.357921 -0.043373 5 C -0.035495 0.004703 -0.042374 0.359395 -0.042374 0.004703 6 C 0.530258 -0.043373 0.357921 -0.042532 0.004458 0.000378 7 C 4.941587 0.356218 -0.039354 0.004665 0.000861 0.005805 8 H 0.356218 0.594699 -0.005440 -0.000177 0.000017 -0.000172 9 H -0.039354 -0.005440 0.590032 -0.005457 -0.000183 0.000017 10 H 0.004665 -0.000177 -0.005457 0.591518 -0.005457 -0.000177 11 H 0.000861 0.000017 -0.000183 -0.005457 0.590032 -0.005440 12 H 0.005805 -0.000172 0.000017 -0.000177 -0.005440 0.594699 13 Cl -0.000495 0.000898 0.000004 -0.000000 0.000004 0.000898 14 H 0.004383 0.000088 0.000003 -0.000000 -0.000005 0.005021 15 H -0.005103 0.005021 -0.000005 -0.000000 0.000003 0.000088 13 14 15 1 C 0.226924 0.357538 0.357538 2 C -0.064557 -0.029046 -0.029046 3 C -0.000495 -0.005103 0.004383 4 C -0.000289 0.000066 -0.000178 5 C 0.000048 0.000010 0.000010 6 C -0.000289 -0.000178 0.000066 7 C -0.000495 0.004383 -0.005103 8 H 0.000898 0.000088 0.005021 9 H 0.000004 0.000003 -0.000005 10 H -0.000000 -0.000000 -0.000000 11 H 0.000004 -0.000005 0.000003 12 H 0.000898 0.005021 0.000088 13 Cl 17.030446 -0.048146 -0.048146 14 H -0.048146 0.548633 -0.032748 15 H -0.048146 -0.032748 0.548633 Mulliken charges: 1 1 C -0.454118 2 C 0.182604 3 C -0.163727 4 C -0.128029 5 C -0.125559 6 C -0.128029 7 C -0.163727 8 H 0.135566 9 H 0.135968 10 H 0.135350 11 H 0.135968 12 H 0.135566 13 Cl -0.096803 14 H 0.199486 15 H 0.199486 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055147 2 C 0.182604 3 C -0.028162 4 C 0.007939 5 C 0.009791 6 C 0.007939 7 C -0.028162 13 Cl -0.096803 Electronic spatial extent (au): = 1298.5857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9671 Y= 1.4749 Z= 0.0000 Tot= 2.4586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4671 YY= -52.3406 ZZ= -48.8423 XY= 3.9707 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5837 YY= 0.5427 ZZ= 4.0410 XY= 3.9707 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1606 YYY= 17.1503 ZZZ= 0.0000 XYY= -8.8538 XXY= -7.3961 XXZ= 0.0000 XZZ= -1.5318 YZZ= 1.2264 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -228.6741 YYYY= -1149.6311 ZZZZ= -292.0294 XXXY= 154.2268 XXXZ= -0.0000 YYYX= 164.0010 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -243.5795 XXZZ= -96.0001 YYZZ= -234.0192 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 52.1031 N-N= 3.880211267439D+02 E-N=-2.496746749509D+03 KE= 7.270623136224D+02 Symmetry A' KE= 5.992277382673D+02 Symmetry A" KE= 1.278345753551D+02 B after Tr= -0.000257 0.018261 0.031574 Rot= 0.999996 -0.002914 -0.000041 0.000000 Ang= -0.33 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 H,5,B9,6,A8,7,D7,0 H,4,B10,3,A9,2,D8,0 H,3,B11,4,A10,5,D9,0 Cl,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.49891131 B2=1.40100578 B3=1.3943908 B4=1.39648472 B5=1.39648472 B6=1.40100578 B7=1.08741434 B8=1.08653836 B9=1.08658111 B10=1.08653836 B11=1.08741434 B12=1.84021838 B13=1.09066862 B14=1.09066862 A1=120.49116196 A2=120.53785982 A3=120.03541209 A4=119.83593251 A5=119.01744691 A6=119.50064333 A7=119.83791511 A8=120.08197183 A9=119.83791511 A10=119.961356 A11=112.5622067 A12=112.07482922 A13=112.07482922 D1=-179.72680989 D2=-0.05532998 D3=0.00926208 D4=0.09989505 D5=179.76352555 D6=-179.8206688 D7=-179.88136216 D8=179.8206688 D9=179.80746196 D10=-90.08793106 D11=28.23734017 D12=151.58679771 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C7H7Cl1\PLAMPKIN\26-Aug-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H7Cl benzyl chlor ide\\0,1\C,0.0000832962,-0.0059120543,-0.0241206175\C,0.0002122375,-0. 0150639199,1.4747627464\C,1.2074353679,-0.0042493337,2.1856161462\C,1. 2087705083,-0.0184743758,3.5799337429\C,0.000599475,-0.0425488196,4.27 98714237\C,-1.2077702411,-0.0525213805,3.5799337418\C,-1.2068363873,-0 .0382643702,2.1856161451\H,-2.1485123829,-0.0428867738,1.6418377933\H, -2.1505092956,-0.0734345367,4.1197219652\H,0.0007832508,-0.0555926357, 5.3663742236\H,2.1517245416,-0.0128197197,4.1197219672\H,2.1488678107, 0.0176596596,1.6418377953\Cl,-0.0239173618,1.6975731506,-0.7197971276\ H,0.896416555,-0.4703799094,-0.4369333246\H,-0.8828088643,-0.495447682 9,-0.4369333254\\Version=ES64L-G16RevC.01\State=1-A'\HF=-731.160244\RM SD=6.223e-09\RMSF=5.946e-05\Dipole=0.0109856,-0.7797224,0.5723456\Quad rupole=3.0030926,-3.466519,0.4634264,0.0911694,-0.0410321,2.9123183\PG =CS [SG(C3H1Cl1),X(C4H6)]\\@ The archive entry for this job was punched. IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 3 minutes 36.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 36.7 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 26 20:23:01 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 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=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/514131/Gau-24098.chk" ---------------------- C7H7Cl benzyl chloride ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0000832962,-0.0059120543,-0.0241206175 C,0,0.0002122375,-0.0150639199,1.4747627464 C,0,1.2074353679,-0.0042493337,2.1856161462 C,0,1.2087705083,-0.0184743758,3.5799337429 C,0,0.000599475,-0.0425488196,4.2798714237 C,0,-1.2077702411,-0.0525213805,3.5799337418 C,0,-1.2068363873,-0.0382643702,2.1856161451 H,0,-2.1485123829,-0.0428867738,1.6418377933 H,0,-2.1505092956,-0.0734345367,4.1197219652 H,0,0.0007832508,-0.0555926357,5.3663742236 H,0,2.1517245416,-0.0128197197,4.1197219672 H,0,2.1488678107,0.0176596596,1.6418377953 Cl,0,-0.0239173618,1.6975731506,-0.7197971276 H,0,0.896416555,-0.4703799094,-0.4369333246 H,0,-0.8828088643,-0.4954476829,-0.4369333254 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4989 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.8402 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0907 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0907 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.401 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.401 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0874 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3965 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0865 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3965 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0866 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3944 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0865 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0874 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 112.5622 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 112.0748 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 112.0748 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 105.1796 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 105.1796 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 109.321 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4912 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.4912 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.0174 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5379 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.5006 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.9614 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.0354 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.8379 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1266 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8359 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.082 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.082 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0354 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1266 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.8379 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.5379 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.5006 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.9614 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -90.0879 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 90.0879 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 28.2373 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,7) -151.5868 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 151.5868 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,7) -28.2373 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.7268 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) 0.4098 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.0999 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,12) -179.7635 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 179.7268 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -0.4098 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.0999 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.7635 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.0553 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 179.8207 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,5) 179.8075 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,11) -0.3165 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0093 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 179.8814 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) -179.8664 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,10) 0.0057 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.0093 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 179.8664 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -179.8814 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) -0.0057 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,2) 0.0553 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) -179.8075 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,2) -179.8207 calculate D2E/DX2 analytically ! ! D30 D(9,6,7,8) 0.3165 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000083 -0.005912 -0.024121 2 6 0 0.000212 -0.015064 1.474763 3 6 0 1.207435 -0.004249 2.185616 4 6 0 1.208771 -0.018474 3.579934 5 6 0 0.000599 -0.042549 4.279871 6 6 0 -1.207770 -0.052521 3.579934 7 6 0 -1.206836 -0.038264 2.185616 8 1 0 -2.148512 -0.042887 1.641838 9 1 0 -2.150509 -0.073435 4.119722 10 1 0 0.000783 -0.055593 5.366374 11 1 0 2.151725 -0.012820 4.119722 12 1 0 2.148868 0.017660 1.641838 13 17 0 -0.023917 1.697573 -0.719797 14 1 0 0.896417 -0.470380 -0.436933 15 1 0 -0.882809 -0.495448 -0.436933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498911 0.000000 3 C 2.518062 1.401006 0.000000 4 C 3.801354 2.427420 1.394391 0.000000 5 C 4.304148 2.805243 2.417400 1.396485 0.000000 6 C 3.801354 2.427420 2.789206 2.416781 1.396485 7 C 2.518062 1.401006 2.414511 2.789206 2.417400 8 H 2.719053 2.155390 3.399937 3.876617 3.402632 9 H 4.669158 3.409519 3.875738 3.402815 2.157283 10 H 5.390724 3.891823 3.402333 2.156845 1.086581 11 H 4.669158 3.409519 2.152329 1.086538 2.157283 12 H 2.719053 2.155390 1.087414 2.154369 3.402632 13 Cl 1.840218 2.783846 3.585227 4.790827 5.293894 14 H 1.090669 2.159879 2.681749 4.054258 4.820143 15 H 1.090669 2.159879 3.389419 4.553837 4.820143 6 7 8 9 10 6 C 0.000000 7 C 1.394391 0.000000 8 H 2.154369 1.087414 0.000000 9 H 1.086538 2.152329 2.478073 0.000000 10 H 2.156845 3.402333 4.300210 2.486467 0.000000 11 H 3.402815 3.875738 4.963149 4.302661 2.486467 12 H 3.876617 3.399937 4.297807 4.963149 4.300210 13 Cl 4.790827 3.585227 3.622213 5.574927 6.333694 14 H 4.553837 3.389419 3.711554 5.495856 5.886645 15 H 4.054258 2.681749 2.475501 4.748502 5.886645 11 12 13 14 15 11 H 0.000000 12 H 2.478073 0.000000 13 Cl 5.574927 3.622213 0.000000 14 H 4.748502 2.475501 2.372140 0.000000 15 H 5.495856 3.711554 2.372140 1.779402 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426785 -1.646344 -0.000000 2 6 0 -0.420628 -0.147445 0.000000 3 6 0 -0.419560 0.563435 1.207256 4 6 0 -0.419560 1.957825 1.208390 5 6 0 -0.419462 2.657798 0.000000 6 6 0 -0.419560 1.957825 -1.208390 7 6 0 -0.419560 0.563435 -1.207256 8 1 0 -0.416471 0.019596 -2.148903 9 1 0 -0.421677 2.497663 -2.151330 10 1 0 -0.421409 3.744378 0.000000 11 1 0 -0.421677 2.497663 2.151330 12 1 0 -0.416471 0.019596 2.148903 13 17 0 1.269674 -2.359385 -0.000000 14 1 0 -0.908026 -2.054262 0.889701 15 1 0 -0.908026 -2.054262 -0.889701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1877848 0.9714313 0.8712303 Standard basis: 6-31G(d) (6D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 388.0211267439 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 4.74D-04 NBF= 85 53 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 85 53 Initial guess from the checkpoint file: "/scratch/webmo-13362/514131/Gau-24098.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. 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") (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') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=69106787. 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(RB3LYP) = -731.160243979 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0056 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 138 NOA= 33 NOB= 33 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=69113095. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 1.15D+02 7.01D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 2.29D+01 1.14D+00. 33 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 3.22D-01 8.90D-02. 33 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 1.59D-03 5.32D-03. 33 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 2.23D-06 2.13D-04. 31 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 2.08D-09 5.72D-06. 6 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 2.41D-12 1.56D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 2.24D-15 6.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.72D-15 Solved reduced A of dimension 205 with 33 vectors. Isotropic polarizability for W= 0.000000 77.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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") (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') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (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 -- -101.52679 -10.25060 -10.20831 -10.19909 -10.19909 Alpha occ. eigenvalues -- -10.19862 -10.19778 -10.19761 -9.44315 -7.20714 Alpha occ. eigenvalues -- -7.19724 -7.19720 -0.87090 -0.83623 -0.76197 Alpha occ. eigenvalues -- -0.75230 -0.67505 -0.61418 -0.59057 -0.52069 Alpha occ. eigenvalues -- -0.47853 -0.46942 -0.43072 -0.42958 -0.41834 Alpha occ. eigenvalues -- -0.41693 -0.36333 -0.35879 -0.35009 -0.29327 Alpha occ. eigenvalues -- -0.29111 -0.25741 -0.25302 Alpha virt. eigenvalues -- -0.02826 -0.00794 0.04437 0.08389 0.11182 Alpha virt. eigenvalues -- 0.12089 0.15257 0.15640 0.16964 0.18043 Alpha virt. eigenvalues -- 0.18852 0.22662 0.29835 0.30790 0.31621 Alpha virt. eigenvalues -- 0.33191 0.39815 0.43477 0.44136 0.46748 Alpha virt. eigenvalues -- 0.48096 0.50937 0.52221 0.53833 0.54462 Alpha virt. eigenvalues -- 0.56057 0.58716 0.59126 0.59461 0.60333 Alpha virt. eigenvalues -- 0.61889 0.62195 0.64504 0.65093 0.69731 Alpha virt. eigenvalues -- 0.69813 0.73610 0.77787 0.81998 0.82908 Alpha virt. eigenvalues -- 0.83750 0.84941 0.85901 0.87616 0.88987 Alpha virt. eigenvalues -- 0.90280 0.92585 0.92786 0.93744 0.98490 Alpha virt. eigenvalues -- 0.99452 1.04756 1.09182 1.10464 1.15656 Alpha virt. eigenvalues -- 1.17717 1.20391 1.24704 1.25157 1.37095 Alpha virt. eigenvalues -- 1.40925 1.43725 1.43863 1.46847 1.47289 Alpha virt. eigenvalues -- 1.48818 1.50445 1.78532 1.79015 1.81909 Alpha virt. eigenvalues -- 1.86461 1.88297 1.90038 1.91074 1.96576 Alpha virt. eigenvalues -- 2.03898 2.05711 2.07440 2.13386 2.15799 Alpha virt. eigenvalues -- 2.15909 2.22346 2.26549 2.30229 2.32371 Alpha virt. eigenvalues -- 2.34764 2.40170 2.56407 2.56654 2.64944 Alpha virt. eigenvalues -- 2.71181 2.72863 2.73043 2.76291 2.85996 Alpha virt. eigenvalues -- 3.04093 3.40095 4.07585 4.10224 4.10697 Alpha virt. eigenvalues -- 4.17827 4.31628 4.31968 4.38495 4.68573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.315490 0.323647 -0.060194 0.006376 0.000400 0.006376 2 C 0.323647 4.679700 0.546737 -0.020709 -0.034526 -0.020709 3 C -0.060194 0.546737 4.941587 0.530258 -0.035495 -0.045284 4 C 0.006376 -0.020709 0.530258 4.858758 0.548918 -0.026740 5 C 0.000400 -0.034526 -0.035495 0.548918 4.848719 0.548918 6 C 0.006376 -0.020709 -0.045284 -0.026740 0.548918 4.858758 7 C -0.060194 0.546737 -0.040862 -0.045284 -0.035495 0.530258 8 H -0.009705 -0.044525 0.005805 0.000378 0.004703 -0.043373 9 H -0.000191 0.003742 0.000861 0.004458 -0.042374 0.357921 10 H 0.000008 0.000733 0.004665 -0.042532 0.359395 -0.042532 11 H -0.000191 0.003742 -0.039354 0.357921 -0.042374 0.004458 12 H -0.009705 -0.044525 0.356218 -0.043373 0.004703 0.000378 13 Cl 0.226924 -0.064557 -0.000495 -0.000289 0.000048 -0.000289 14 H 0.357538 -0.029046 -0.005103 0.000066 0.000010 -0.000178 15 H 0.357538 -0.029046 0.004383 -0.000178 0.000010 0.000066 7 8 9 10 11 12 1 C -0.060194 -0.009705 -0.000191 0.000008 -0.000191 -0.009705 2 C 0.546737 -0.044525 0.003742 0.000733 0.003742 -0.044525 3 C -0.040862 0.005805 0.000861 0.004665 -0.039354 0.356218 4 C -0.045284 0.000378 0.004458 -0.042532 0.357921 -0.043373 5 C -0.035495 0.004703 -0.042374 0.359395 -0.042374 0.004703 6 C 0.530258 -0.043373 0.357921 -0.042532 0.004458 0.000378 7 C 4.941587 0.356218 -0.039354 0.004665 0.000861 0.005805 8 H 0.356218 0.594699 -0.005440 -0.000177 0.000017 -0.000172 9 H -0.039354 -0.005440 0.590032 -0.005457 -0.000183 0.000017 10 H 0.004665 -0.000177 -0.005457 0.591518 -0.005457 -0.000177 11 H 0.000861 0.000017 -0.000183 -0.005457 0.590032 -0.005440 12 H 0.005805 -0.000172 0.000017 -0.000177 -0.005440 0.594699 13 Cl -0.000495 0.000898 0.000004 -0.000000 0.000004 0.000898 14 H 0.004383 0.000088 0.000003 -0.000000 -0.000005 0.005021 15 H -0.005103 0.005021 -0.000005 -0.000000 0.000003 0.000088 13 14 15 1 C 0.226924 0.357538 0.357538 2 C -0.064557 -0.029046 -0.029046 3 C -0.000495 -0.005103 0.004383 4 C -0.000289 0.000066 -0.000178 5 C 0.000048 0.000010 0.000010 6 C -0.000289 -0.000178 0.000066 7 C -0.000495 0.004383 -0.005103 8 H 0.000898 0.000088 0.005021 9 H 0.000004 0.000003 -0.000005 10 H -0.000000 -0.000000 -0.000000 11 H 0.000004 -0.000005 0.000003 12 H 0.000898 0.005021 0.000088 13 Cl 17.030446 -0.048146 -0.048146 14 H -0.048146 0.548633 -0.032748 15 H -0.048146 -0.032748 0.548633 Mulliken charges: 1 1 C -0.454118 2 C 0.182604 3 C -0.163727 4 C -0.128029 5 C -0.125559 6 C -0.128029 7 C -0.163727 8 H 0.135565 9 H 0.135968 10 H 0.135350 11 H 0.135968 12 H 0.135565 13 Cl -0.096804 14 H 0.199486 15 H 0.199486 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055147 2 C 0.182604 3 C -0.028162 4 C 0.007939 5 C 0.009791 6 C 0.007939 7 C -0.028162 13 Cl -0.096804 APT charges: 1 1 C 0.565296 2 C -0.072323 3 C -0.021596 4 C -0.018233 5 C -0.007655 6 C -0.018233 7 C -0.021596 8 H 0.021836 9 H 0.016412 10 H 0.017958 11 H 0.016412 12 H 0.021836 13 Cl -0.426128 14 H -0.036994 15 H -0.036994 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.491309 2 C -0.072323 3 C 0.000240 4 C -0.001821 5 C 0.010303 6 C -0.001821 7 C 0.000240 13 Cl -0.426128 Electronic spatial extent (au): = 1298.5857 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9671 Y= 1.4749 Z= -0.0000 Tot= 2.4586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4671 YY= -52.3406 ZZ= -48.8423 XY= 3.9707 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5837 YY= 0.5427 ZZ= 4.0410 XY= 3.9707 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1606 YYY= 17.1503 ZZZ= -0.0000 XYY= -8.8538 XXY= -7.3961 XXZ= -0.0000 XZZ= -1.5318 YZZ= 1.2264 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -228.6741 YYYY= -1149.6311 ZZZZ= -292.0294 XXXY= 154.2268 XXXZ= 0.0000 YYYX= 164.0010 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -243.5795 XXZZ= -96.0001 YYZZ= -234.0192 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 52.1031 N-N= 3.880211267439D+02 E-N=-2.496746752731D+03 KE= 7.270623151061D+02 Symmetry A' KE= 5.992277396213D+02 Symmetry A" KE= 1.278345754849D+02 Exact polarizability: 46.084 -11.105 106.143 0.000 -0.000 81.595 Approx polarizability: 69.211 -12.739 158.170 0.000 0.000 137.773 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.2960 -0.0034 -0.0030 -0.0028 3.5230 3.7870 Low frequencies --- 39.2738 111.1145 271.9264 Diagonal vibrational polarizability: 6.6907700 8.5228156 19.8258291 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 -- 39.2507 111.1145 271.9264 Red. masses -- 4.1105 6.9379 5.7346 Frc consts -- 0.0037 0.0505 0.2498 IR Inten -- 1.1059 1.5371 3.2010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.22 -0.12 -0.09 0.00 -0.11 -0.01 0.00 2 6 -0.00 -0.00 -0.13 -0.24 -0.10 0.00 0.13 -0.04 -0.00 3 6 0.14 -0.08 -0.08 -0.15 -0.11 0.00 0.26 -0.08 0.01 4 6 0.15 -0.08 0.01 0.12 -0.11 0.00 0.05 -0.09 0.01 5 6 0.00 -0.00 0.06 0.29 -0.11 -0.00 -0.23 -0.11 0.00 6 6 -0.15 0.08 0.01 0.12 -0.11 -0.00 0.05 -0.09 -0.01 7 6 -0.14 0.08 -0.08 -0.15 -0.11 -0.00 0.26 -0.08 -0.01 8 1 -0.26 0.14 -0.12 -0.23 -0.11 0.00 0.38 -0.11 0.00 9 1 -0.27 0.14 0.05 0.23 -0.10 -0.00 0.02 -0.08 -0.00 10 1 0.00 -0.00 0.13 0.54 -0.11 -0.00 -0.55 -0.11 0.00 11 1 0.27 -0.14 0.05 0.23 -0.10 0.00 0.02 -0.08 0.00 12 1 0.26 -0.14 -0.12 -0.23 -0.11 -0.00 0.38 -0.11 -0.00 13 17 0.00 0.00 0.17 0.03 0.27 -0.00 -0.14 0.18 0.00 14 1 -0.22 -0.06 -0.37 -0.05 -0.17 0.00 -0.15 0.04 0.00 15 1 0.22 0.06 -0.37 -0.05 -0.17 -0.00 -0.15 0.04 -0.00 4 5 6 A" A" A' Frequencies -- 328.4747 415.5817 480.1976 Red. masses -- 2.2350 2.9541 4.0371 Frc consts -- 0.1421 0.3006 0.5485 IR Inten -- 0.7340 0.0099 0.4850 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.00 0.00 0.00 0.14 0.14 -0.00 2 6 -0.00 0.00 -0.15 0.00 0.00 -0.00 0.30 0.07 0.00 3 6 -0.00 -0.06 -0.12 0.21 -0.00 -0.00 -0.03 -0.04 0.05 4 6 0.00 -0.08 0.01 -0.21 -0.00 0.00 -0.13 -0.06 0.04 5 6 0.00 0.00 0.06 0.00 -0.00 0.00 0.20 -0.13 -0.00 6 6 -0.00 0.08 0.01 0.21 0.00 0.00 -0.13 -0.06 -0.04 7 6 0.00 0.06 -0.12 -0.21 0.00 -0.00 -0.03 -0.04 -0.05 8 1 0.01 0.14 -0.17 -0.46 0.00 -0.00 -0.28 -0.11 -0.00 9 1 -0.00 0.16 0.06 0.44 0.01 0.00 -0.39 -0.01 -0.01 10 1 0.00 0.00 0.13 0.00 -0.00 0.00 0.35 -0.13 -0.00 11 1 0.00 -0.16 0.06 -0.44 -0.01 0.00 -0.39 -0.01 0.01 12 1 -0.01 -0.14 -0.17 0.46 -0.00 -0.00 -0.28 -0.11 0.00 13 17 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.08 0.04 -0.00 14 1 0.24 0.30 0.46 0.01 -0.01 0.00 0.04 0.23 -0.01 15 1 -0.24 -0.30 0.46 -0.01 0.01 0.00 0.04 0.23 0.01 7 8 9 A' A" A' Frequencies -- 567.9497 635.4593 667.5971 Red. masses -- 5.3840 6.3129 5.1900 Frc consts -- 1.0232 1.5020 1.3628 IR Inten -- 19.5139 0.0524 79.8962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.33 -0.00 -0.00 -0.00 -0.04 0.48 -0.06 -0.00 2 6 -0.17 0.23 -0.00 0.00 -0.00 -0.14 -0.02 -0.03 0.00 3 6 -0.05 -0.02 0.14 0.00 0.24 -0.20 -0.12 -0.01 -0.03 4 6 0.09 -0.06 0.13 -0.00 0.26 0.24 0.10 -0.01 -0.03 5 6 -0.12 -0.27 0.00 -0.00 0.00 0.14 -0.14 0.03 -0.00 6 6 0.09 -0.06 -0.13 0.00 -0.26 0.24 0.10 -0.01 0.03 7 6 -0.05 -0.02 -0.14 -0.00 -0.24 -0.20 -0.12 -0.01 0.03 8 1 0.12 -0.20 -0.03 -0.00 -0.10 -0.28 0.08 0.01 0.02 9 1 0.32 0.11 -0.03 -0.00 -0.12 0.32 0.45 -0.04 0.01 10 1 -0.15 -0.27 -0.00 -0.00 0.00 -0.29 -0.02 0.03 -0.00 11 1 0.32 0.11 0.03 0.00 0.12 0.32 0.45 -0.04 -0.01 12 1 0.12 -0.20 0.03 0.00 0.10 -0.28 0.08 0.01 -0.02 13 17 0.05 -0.05 -0.00 -0.00 0.00 -0.00 -0.15 0.03 0.00 14 1 0.05 0.29 -0.00 -0.06 -0.02 -0.09 0.35 -0.03 -0.05 15 1 0.05 0.29 0.00 0.06 0.02 -0.09 0.35 -0.03 0.05 10 11 12 A' A' A' Frequencies -- 711.7784 785.8216 826.3801 Red. masses -- 1.6800 2.1216 4.3641 Frc consts -- 0.5015 0.7719 1.7559 IR Inten -- 40.7555 6.8367 10.7267 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 0.00 -0.12 0.06 0.00 0.04 0.30 -0.00 2 6 -0.11 0.01 -0.00 0.20 -0.02 0.00 -0.14 -0.01 0.00 3 6 0.06 0.00 0.01 -0.08 -0.02 -0.04 0.03 -0.07 -0.15 4 6 -0.13 0.00 0.01 -0.00 -0.03 -0.05 -0.00 -0.12 -0.20 5 6 0.06 -0.01 0.00 -0.12 0.04 0.00 0.06 0.14 0.00 6 6 -0.13 0.00 -0.01 -0.00 -0.03 0.05 -0.00 -0.12 0.20 7 6 0.06 0.00 -0.01 -0.08 -0.02 0.04 0.03 -0.07 0.15 8 1 0.51 -0.01 -0.00 0.06 0.01 0.03 0.08 -0.01 0.13 9 1 0.22 0.01 -0.00 0.53 -0.08 0.01 -0.22 -0.36 0.07 10 1 0.56 -0.01 0.00 0.51 0.04 0.00 -0.27 0.13 0.00 11 1 0.22 0.01 0.00 0.53 -0.08 -0.01 -0.22 -0.36 -0.07 12 1 0.51 -0.01 0.00 0.06 0.01 -0.03 0.08 -0.01 -0.13 13 17 -0.01 -0.00 -0.00 0.03 0.00 -0.00 0.01 -0.01 0.00 14 1 0.04 -0.02 -0.01 -0.13 0.11 0.02 0.06 0.31 0.00 15 1 0.04 -0.02 0.01 -0.13 0.11 -0.02 0.06 0.31 -0.00 13 14 15 A" A" A' Frequencies -- 858.2895 924.5537 931.4944 Red. masses -- 1.2503 1.5586 1.4161 Frc consts -- 0.5427 0.7850 0.7240 IR Inten -- 0.0029 0.0414 0.6378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.03 0.02 0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.07 0.00 0.00 3 6 0.08 0.00 0.00 0.00 0.00 -0.06 0.10 -0.00 -0.00 4 6 0.07 0.00 0.00 0.01 -0.03 -0.02 -0.01 -0.01 -0.01 5 6 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.10 -0.00 0.00 6 6 -0.07 -0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.01 0.01 7 6 -0.08 -0.00 0.00 -0.00 -0.00 -0.06 0.10 -0.00 0.00 8 1 0.51 -0.00 0.00 0.01 0.01 -0.07 -0.55 0.01 0.00 9 1 0.48 -0.00 -0.00 0.03 0.09 0.01 0.03 -0.01 0.00 10 1 -0.00 0.00 -0.00 -0.00 -0.00 0.10 0.59 0.00 0.00 11 1 -0.48 0.00 -0.00 -0.03 -0.09 0.01 0.03 -0.01 -0.00 12 1 -0.51 0.00 0.00 -0.01 -0.01 -0.07 -0.55 0.01 -0.00 13 17 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 14 1 0.02 0.01 0.01 -0.51 -0.37 -0.24 0.05 -0.02 -0.00 15 1 -0.02 -0.01 0.01 0.51 0.37 -0.24 0.05 -0.02 0.00 16 17 18 A" A' A' Frequencies -- 968.3427 999.4365 1019.1232 Red. masses -- 1.3557 1.2648 6.2025 Frc consts -- 0.7490 0.7444 3.7955 IR Inten -- 0.0064 0.0144 0.4439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 0.00 3 6 -0.09 -0.00 0.00 -0.04 -0.00 0.01 0.01 -0.19 0.35 4 6 0.09 0.00 0.00 0.08 0.00 -0.00 -0.01 -0.03 -0.06 5 6 0.00 0.00 -0.00 -0.09 0.01 0.00 0.01 0.38 0.00 6 6 -0.09 -0.00 0.00 0.08 0.00 0.00 -0.01 -0.03 0.06 7 6 0.09 0.00 0.00 -0.04 -0.00 -0.01 0.01 -0.19 -0.35 8 1 -0.47 0.01 -0.00 0.27 -0.01 -0.01 -0.04 -0.15 -0.39 9 1 0.51 -0.01 -0.00 -0.50 0.00 0.00 0.06 0.01 0.07 10 1 -0.00 0.00 -0.01 0.57 0.01 0.00 -0.06 0.39 0.00 11 1 -0.51 0.01 -0.00 -0.50 0.00 -0.00 0.06 0.01 -0.07 12 1 0.47 -0.01 -0.00 0.27 -0.01 0.01 -0.04 -0.15 0.39 13 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.01 0.01 0.01 -0.01 0.00 -0.00 0.02 -0.03 -0.01 15 1 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.02 -0.03 0.01 19 20 21 A' A" A" Frequencies -- 1057.9749 1112.6440 1185.1153 Red. masses -- 2.2273 1.5390 1.0884 Frc consts -- 1.4688 1.1225 0.9007 IR Inten -- 0.7525 4.3291 0.2241 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.00 -0.00 -0.04 0.00 0.00 -0.01 2 6 -0.00 -0.03 -0.00 0.00 -0.00 0.06 -0.00 -0.00 -0.05 3 6 0.00 -0.05 -0.06 -0.00 0.10 -0.05 0.00 0.03 0.03 4 6 -0.00 0.03 0.19 0.00 -0.05 -0.06 -0.00 -0.02 0.00 5 6 -0.00 0.15 -0.00 0.00 -0.00 0.08 0.00 -0.00 -0.01 6 6 -0.00 0.03 -0.19 -0.00 0.05 -0.06 0.00 0.02 0.00 7 6 0.00 -0.05 0.06 0.00 -0.10 -0.05 -0.00 -0.03 0.03 8 1 -0.01 -0.35 0.23 -0.01 -0.43 0.14 -0.00 -0.21 0.13 9 1 -0.00 -0.31 -0.40 0.00 0.27 0.06 0.00 0.07 0.03 10 1 0.01 0.17 -0.00 0.00 -0.00 0.53 -0.00 -0.00 0.02 11 1 -0.00 -0.31 0.40 -0.00 -0.27 0.06 -0.00 -0.07 0.03 12 1 -0.01 -0.35 -0.23 0.01 0.43 0.14 0.00 0.21 0.13 13 17 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 14 1 -0.00 0.04 0.00 0.21 -0.11 0.02 -0.42 0.50 0.01 15 1 -0.00 0.04 -0.00 -0.21 0.11 0.02 0.42 -0.50 0.01 22 23 24 A" A' A' Frequencies -- 1194.4707 1214.5629 1240.5168 Red. masses -- 1.0954 1.1331 2.9831 Frc consts -- 0.9208 0.9848 2.7047 IR Inten -- 0.0014 0.3259 10.1046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.15 -0.00 2 6 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.02 0.36 -0.00 3 6 0.00 0.00 -0.00 -0.00 0.05 0.03 -0.00 0.06 -0.00 4 6 -0.00 0.04 -0.02 0.00 -0.04 0.03 -0.00 -0.08 -0.07 5 6 0.00 -0.00 0.06 0.00 -0.01 -0.00 0.00 0.02 0.00 6 6 0.00 -0.04 -0.02 0.00 -0.04 -0.03 -0.00 -0.08 0.07 7 6 -0.00 -0.00 -0.00 -0.00 0.05 -0.03 -0.00 0.06 0.00 8 1 0.00 0.11 -0.07 0.01 0.44 -0.26 0.00 -0.31 0.23 9 1 -0.00 -0.42 -0.24 -0.00 -0.42 -0.24 0.00 -0.36 -0.08 10 1 0.00 -0.00 0.69 -0.00 -0.01 -0.00 -0.00 0.01 0.00 11 1 0.00 0.42 -0.24 -0.00 -0.42 0.24 0.00 -0.36 0.08 12 1 -0.00 -0.11 -0.07 0.01 0.44 0.26 0.00 -0.31 -0.23 13 17 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.06 0.08 0.00 0.02 -0.00 0.01 0.07 -0.35 -0.03 15 1 0.06 -0.08 0.00 0.02 -0.00 -0.01 0.07 -0.35 0.03 25 26 27 A' A" A" Frequencies -- 1313.8866 1361.4732 1369.5035 Red. masses -- 1.2141 5.1883 1.3212 Frc consts -- 1.2348 5.6662 1.4600 IR Inten -- 56.3403 0.0898 0.9488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.10 0.00 0.00 -0.00 -0.05 0.00 -0.00 -0.02 2 6 0.03 -0.04 0.00 -0.00 0.00 0.31 -0.00 0.00 0.08 3 6 -0.00 -0.01 -0.01 0.00 -0.19 -0.11 0.00 0.08 0.03 4 6 -0.00 0.01 0.01 -0.00 0.22 -0.14 -0.00 0.00 -0.02 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.23 -0.00 -0.00 -0.08 6 6 -0.00 0.01 -0.01 0.00 -0.22 -0.14 0.00 -0.00 -0.02 7 6 -0.00 -0.01 0.01 -0.00 0.19 -0.11 -0.00 -0.08 0.03 8 1 0.02 0.02 -0.01 0.00 0.01 -0.00 0.00 0.46 -0.29 9 1 0.00 0.04 0.01 0.00 0.33 0.18 0.00 0.30 0.16 10 1 0.00 -0.00 -0.00 0.00 0.00 -0.17 0.00 -0.00 0.33 11 1 0.00 0.04 -0.01 -0.00 -0.33 0.18 -0.00 -0.30 0.16 12 1 0.02 0.02 0.01 -0.00 -0.01 -0.00 -0.00 -0.46 -0.29 13 17 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.53 -0.45 0.05 -0.14 0.37 0.05 -0.04 0.13 0.02 15 1 0.53 -0.45 -0.05 0.14 -0.37 0.05 0.04 -0.13 0.02 28 29 30 A" A' A' Frequencies -- 1503.5138 1516.2012 1547.1444 Red. masses -- 2.2247 1.1145 2.2359 Frc consts -- 2.9630 1.5096 3.1532 IR Inten -- 7.6153 2.2541 3.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.04 -0.05 -0.08 -0.00 -0.00 -0.03 0.00 2 6 -0.00 -0.00 -0.17 -0.01 0.02 0.00 0.00 0.14 -0.00 3 6 -0.00 -0.09 0.06 0.00 0.00 0.00 -0.00 -0.07 -0.10 4 6 0.00 0.14 0.01 -0.00 -0.00 -0.00 -0.00 -0.12 0.11 5 6 0.00 -0.00 -0.13 -0.00 0.00 0.00 0.00 0.11 -0.00 6 6 -0.00 -0.14 0.01 -0.00 -0.00 0.00 -0.00 -0.12 -0.11 7 6 0.00 0.09 0.06 0.00 0.00 -0.00 -0.00 -0.07 0.10 8 1 -0.00 -0.14 0.21 -0.00 -0.02 0.01 0.00 0.42 -0.16 9 1 0.00 0.28 0.27 -0.00 -0.00 0.00 -0.00 0.44 0.20 10 1 0.00 -0.00 0.63 0.00 0.00 0.00 -0.00 0.13 0.00 11 1 -0.00 -0.28 0.27 -0.00 -0.00 -0.00 -0.00 0.44 -0.20 12 1 0.00 0.14 0.21 -0.00 -0.02 -0.01 0.00 0.42 0.16 13 17 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 0.03 -0.16 -0.02 0.37 0.41 0.43 -0.00 -0.04 -0.00 15 1 -0.03 0.16 -0.02 0.37 0.41 -0.43 -0.00 -0.04 0.00 31 32 33 A" A' A' Frequencies -- 1645.9740 1664.7564 3114.6345 Red. masses -- 5.5106 5.5405 1.0578 Frc consts -- 8.7962 9.0469 6.0459 IR Inten -- 0.3134 0.2133 16.7296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.03 0.01 0.03 0.00 0.05 0.05 0.00 2 6 0.00 0.00 -0.31 0.00 -0.22 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.10 0.19 -0.00 0.29 0.09 -0.00 -0.00 0.00 4 6 0.00 0.07 -0.20 0.00 -0.27 0.07 -0.00 0.00 0.00 5 6 0.00 -0.00 0.36 -0.00 0.14 0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.07 -0.20 0.00 -0.27 -0.07 -0.00 0.00 -0.00 7 6 -0.00 -0.10 0.19 -0.00 0.29 -0.09 -0.00 -0.00 -0.00 8 1 0.00 0.30 -0.03 0.00 -0.32 0.27 0.00 0.01 0.02 9 1 -0.00 0.24 -0.05 0.00 0.23 0.23 0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.49 0.00 0.15 -0.00 0.00 -0.00 -0.00 11 1 0.00 -0.24 -0.05 0.00 0.23 -0.23 0.00 0.00 0.00 12 1 -0.00 -0.30 -0.03 0.00 -0.32 -0.27 0.00 0.01 -0.02 13 17 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 0.03 -0.15 -0.03 -0.01 0.01 -0.02 -0.29 -0.26 0.59 15 1 -0.03 0.15 -0.03 -0.01 0.01 0.02 -0.29 -0.26 -0.59 34 35 36 A" A' A" Frequencies -- 3174.1833 3181.0209 3183.9555 Red. masses -- 1.1109 1.0856 1.0884 Frc consts -- 6.5944 6.4720 6.5010 IR Inten -- 3.5577 4.2704 3.4016 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 0.00 0.00 -0.02 2 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 0.01 0.00 -0.02 0.04 -0.00 0.03 -0.05 4 6 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.00 0.01 0.02 5 6 -0.00 -0.00 0.00 -0.00 0.03 0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 -0.02 0.03 0.00 -0.01 0.02 7 6 0.00 0.00 0.01 0.00 -0.02 -0.04 0.00 -0.03 -0.05 8 1 -0.00 -0.06 -0.09 -0.00 0.24 0.42 -0.00 0.31 0.54 9 1 0.00 -0.02 0.03 -0.00 0.21 -0.37 -0.00 0.16 -0.28 10 1 -0.00 0.00 0.00 0.00 -0.39 0.00 -0.00 -0.00 0.00 11 1 -0.00 0.02 0.03 -0.00 0.21 0.37 0.00 -0.16 -0.28 12 1 0.00 0.06 -0.09 -0.00 0.24 -0.42 0.00 -0.31 0.54 13 17 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 -0.30 -0.27 0.57 0.01 0.01 -0.01 -0.05 -0.04 0.09 15 1 0.30 0.27 0.57 0.01 0.01 0.01 0.05 0.04 0.09 37 38 39 A' A" A' Frequencies -- 3192.9472 3202.4552 3212.4842 Red. masses -- 1.0906 1.0942 1.0980 Frc consts -- 6.5506 6.6118 6.6763 IR Inten -- 9.8094 35.1305 16.6882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.04 -0.00 0.02 -0.02 -0.00 0.01 -0.02 4 6 -0.00 0.01 0.02 0.00 -0.03 -0.05 0.00 -0.02 -0.04 5 6 0.00 -0.06 -0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.00 6 6 -0.00 0.01 -0.02 -0.00 0.03 -0.05 0.00 -0.02 0.04 7 6 0.00 -0.02 -0.04 0.00 -0.02 -0.02 -0.00 0.01 0.02 8 1 -0.00 0.23 0.41 -0.00 0.16 0.27 0.00 -0.10 -0.17 9 1 0.00 -0.12 0.19 0.00 -0.31 0.54 -0.00 0.25 -0.45 10 1 -0.00 0.67 -0.00 0.00 0.00 -0.01 -0.00 0.62 0.00 11 1 0.00 -0.12 -0.19 -0.00 0.31 0.54 -0.00 0.25 0.45 12 1 -0.00 0.23 -0.41 0.00 -0.16 0.27 0.00 -0.10 0.17 13 17 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 15 1 0.01 0.01 0.01 0.01 0.01 0.01 -0.00 -0.00 -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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 126.02363 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 430.953662 1857.816562 2071.485825 X -0.306514 0.000000 0.951866 Y 0.951866 0.000000 0.306514 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20098 0.04662 0.04181 Rotational constants (GHZ): 4.18778 0.97143 0.87123 Zero-point vibrational energy 315408.5 (Joules/Mol) 75.38445 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.47 159.87 391.24 472.60 597.93 (Kelvin) 690.90 817.15 914.28 960.52 1024.09 1130.62 1188.98 1234.89 1330.23 1340.21 1393.23 1437.97 1466.29 1522.19 1600.85 1705.12 1718.58 1747.49 1784.83 1890.39 1958.86 1970.41 2163.22 2181.48 2226.00 2368.19 2395.21 4481.26 4566.94 4576.78 4581.00 4593.94 4607.62 4622.05 Zero-point correction= 0.120133 (Hartree/Particle) Thermal correction to Energy= 0.127058 Thermal correction to Enthalpy= 0.128002 Thermal correction to Gibbs Free Energy= 0.087440 Sum of electronic and zero-point Energies= -731.040111 Sum of electronic and thermal Energies= -731.033186 Sum of electronic and thermal Enthalpies= -731.032242 Sum of electronic and thermal Free Energies= -731.072804 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.730 25.691 85.370 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.407 Rotational 0.889 2.981 28.896 Vibrational 77.953 19.729 16.066 Vibration 1 0.594 1.981 5.297 Vibration 2 0.607 1.940 3.249 Vibration 3 0.675 1.725 1.584 Vibration 4 0.712 1.619 1.268 Vibration 5 0.779 1.436 0.907 Vibration 6 0.837 1.294 0.710 Vibration 7 0.924 1.101 0.508 Q Log10(Q) Ln(Q) Total Bot 0.603175D-40 -40.219557 -92.608952 Total V=0 0.109052D+16 15.037632 34.625428 Vib (Bot) 0.235293D-53 -53.628392 -123.483935 Vib (Bot) 1 0.527162D+01 0.721944 1.662339 Vib (Bot) 2 0.184281D+01 0.265480 0.611291 Vib (Bot) 3 0.710012D+00 -0.148734 -0.342474 Vib (Bot) 4 0.569362D+00 -0.244612 -0.563239 Vib (Bot) 5 0.423937D+00 -0.372699 -0.858172 Vib (Bot) 6 0.348227D+00 -0.458137 -1.054899 Vib (Bot) 7 0.271532D+00 -0.566179 -1.303674 Vib (V=0) 0.425400D+02 1.628797 3.750444 Vib (V=0) 1 0.579528D+01 0.763075 1.757044 Vib (V=0) 2 0.240944D+01 0.381915 0.879393 Vib (V=0) 3 0.136840D+01 0.136213 0.313641 Vib (V=0) 4 0.125774D+01 0.099592 0.229318 Vib (V=0) 5 0.115553D+01 0.062782 0.144561 Vib (V=0) 6 0.110931D+01 0.045054 0.103741 Vib (V=0) 7 0.106897D+01 0.028967 0.066698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.556073D+08 7.745132 17.833825 Rotational 0.461003D+06 5.663703 13.041159 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001894 -0.000134457 -0.000025169 2 6 -0.000001788 0.000126907 0.000139963 3 6 -0.000163346 -0.000027707 0.000039860 4 6 -0.000062107 0.000002914 -0.000076454 5 6 0.000000155 -0.000011037 -0.000072812 6 6 0.000062000 0.000004662 -0.000076454 7 6 0.000164062 -0.000023094 0.000039860 8 1 -0.000056581 -0.000004567 -0.000000847 9 1 -0.000034550 0.000004957 0.000020808 10 1 -0.000000001 0.000000078 0.000042218 11 1 0.000034397 0.000005928 0.000020808 12 1 0.000056687 -0.000002971 -0.000000847 13 17 -0.000001207 0.000085653 0.000014904 14 1 0.000010494 -0.000013488 -0.000032918 15 1 -0.000010110 -0.000013779 -0.000032918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164062 RMS 0.000059475 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126665 RMS 0.000035011 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. ITU= 0 Eigenvalues --- 0.00106 0.01583 0.01712 0.01752 0.02072 Eigenvalues --- 0.02350 0.02495 0.02684 0.02767 0.02823 Eigenvalues --- 0.05359 0.07942 0.11073 0.11602 0.12074 Eigenvalues --- 0.12166 0.12512 0.13059 0.14019 0.18268 Eigenvalues --- 0.18711 0.19529 0.19643 0.20022 0.20119 Eigenvalues --- 0.29144 0.32257 0.34803 0.35344 0.35726 Eigenvalues --- 0.36002 0.36068 0.36104 0.36296 0.42018 Eigenvalues --- 0.42085 0.47163 0.47432 0.51405 Angle between quadratic step and forces= 46.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031531 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 4.65D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83253 0.00008 0.00000 0.00018 0.00018 2.83272 R2 3.47751 0.00007 0.00000 0.00059 0.00059 3.47810 R3 2.06106 0.00003 0.00000 0.00006 0.00006 2.06112 R4 2.06106 0.00003 0.00000 0.00006 0.00006 2.06112 R5 2.64752 -0.00009 0.00000 -0.00020 -0.00020 2.64731 R6 2.64752 -0.00009 0.00000 -0.00020 -0.00020 2.64731 R7 2.63502 -0.00007 0.00000 -0.00014 -0.00014 2.63488 R8 2.05492 0.00005 0.00000 0.00015 0.00015 2.05506 R9 2.63897 -0.00005 0.00000 -0.00009 -0.00009 2.63889 R10 2.05326 0.00004 0.00000 0.00011 0.00011 2.05337 R11 2.63897 -0.00005 0.00000 -0.00009 -0.00009 2.63889 R12 2.05334 0.00004 0.00000 0.00012 0.00012 2.05346 R13 2.63502 -0.00007 0.00000 -0.00014 -0.00014 2.63488 R14 2.05326 0.00004 0.00000 0.00011 0.00011 2.05337 R15 2.05492 0.00005 0.00000 0.00015 0.00015 2.05506 A1 1.96458 -0.00013 0.00000 -0.00077 -0.00077 1.96381 A2 1.95607 0.00005 0.00000 0.00038 0.00038 1.95645 A3 1.95607 0.00005 0.00000 0.00038 0.00038 1.95645 A4 1.83573 0.00003 0.00000 -0.00001 -0.00001 1.83572 A5 1.83573 0.00003 0.00000 -0.00001 -0.00001 1.83572 A6 1.90801 -0.00003 0.00000 -0.00000 -0.00000 1.90801 A7 2.10297 0.00001 0.00000 0.00006 0.00006 2.10303 A8 2.10297 0.00001 0.00000 0.00006 0.00006 2.10303 A9 2.07725 -0.00002 0.00000 -0.00012 -0.00012 2.07713 A10 2.10378 0.00002 0.00000 0.00010 0.00010 2.10388 A11 2.08568 0.00002 0.00000 0.00020 0.00020 2.08588 A12 2.09372 -0.00004 0.00000 -0.00030 -0.00030 2.09342 A13 2.09501 -0.00000 0.00000 0.00002 0.00002 2.09503 A14 2.09157 0.00000 0.00000 -0.00002 -0.00002 2.09154 A15 2.09660 -0.00000 0.00000 0.00001 0.00001 2.09661 A16 2.09153 -0.00002 0.00000 -0.00011 -0.00011 2.09142 A17 2.09583 0.00001 0.00000 0.00006 0.00006 2.09588 A18 2.09583 0.00001 0.00000 0.00006 0.00006 2.09588 A19 2.09501 -0.00000 0.00000 0.00002 0.00002 2.09503 A20 2.09660 -0.00000 0.00000 0.00001 0.00001 2.09661 A21 2.09157 0.00000 0.00000 -0.00002 -0.00002 2.09154 A22 2.10378 0.00002 0.00000 0.00010 0.00010 2.10388 A23 2.08568 0.00002 0.00000 0.00020 0.00020 2.08588 A24 2.09372 -0.00004 0.00000 -0.00030 -0.00030 2.09342 D1 -1.57233 -0.00001 0.00000 -0.00025 -0.00025 -1.57258 D2 1.57233 0.00001 0.00000 0.00025 0.00025 1.57258 D3 0.49283 -0.00002 0.00000 -0.00053 -0.00053 0.49230 D4 -2.64569 -0.00001 0.00000 -0.00003 -0.00003 -2.64572 D5 2.64569 0.00001 0.00000 0.00003 0.00003 2.64572 D6 -0.49283 0.00002 0.00000 0.00053 0.00053 -0.49230 D7 -3.13682 0.00000 0.00000 0.00002 0.00002 -3.13680 D8 0.00715 0.00000 0.00000 0.00017 0.00017 0.00732 D9 0.00174 -0.00001 0.00000 -0.00047 -0.00047 0.00127 D10 -3.13747 -0.00001 0.00000 -0.00032 -0.00032 -3.13779 D11 3.13682 -0.00000 0.00000 -0.00002 -0.00002 3.13680 D12 -0.00715 -0.00000 0.00000 -0.00017 -0.00017 -0.00732 D13 -0.00174 0.00001 0.00000 0.00047 0.00047 -0.00127 D14 3.13747 0.00001 0.00000 0.00032 0.00032 3.13779 D15 -0.00097 0.00001 0.00000 0.00025 0.00025 -0.00072 D16 3.13846 0.00001 0.00000 0.00028 0.00028 3.13874 D17 3.13823 0.00000 0.00000 0.00010 0.00010 3.13833 D18 -0.00552 0.00000 0.00000 0.00014 0.00014 -0.00539 D19 0.00016 -0.00000 0.00000 -0.00002 -0.00002 0.00015 D20 3.13952 0.00000 0.00000 0.00006 0.00006 3.13958 D21 -3.13926 -0.00000 0.00000 -0.00005 -0.00005 -3.13931 D22 0.00010 0.00000 0.00000 0.00002 0.00002 0.00012 D23 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00015 D24 3.13926 0.00000 0.00000 0.00005 0.00005 3.13931 D25 -3.13952 -0.00000 0.00000 -0.00006 -0.00006 -3.13958 D26 -0.00010 -0.00000 0.00000 -0.00002 -0.00002 -0.00012 D27 0.00097 -0.00001 0.00000 -0.00025 -0.00025 0.00072 D28 -3.13823 -0.00000 0.00000 -0.00010 -0.00010 -3.13833 D29 -3.13846 -0.00001 0.00000 -0.00028 -0.00028 -3.13874 D30 0.00552 -0.00000 0.00000 -0.00014 -0.00014 0.00539 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001498 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-1.881464D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4989 -DE/DX = 0.0001 ! ! R2 R(1,13) 1.8402 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.401 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.401 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.3944 -DE/DX = -0.0001 ! ! R8 R(3,12) 1.0874 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3965 -DE/DX = -0.0001 ! ! R10 R(4,11) 1.0865 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3965 -DE/DX = -0.0001 ! ! R12 R(5,10) 1.0866 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3944 -DE/DX = -0.0001 ! ! R14 R(6,9) 1.0865 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! A1 A(2,1,13) 112.5622 -DE/DX = -0.0001 ! ! A2 A(2,1,14) 112.0748 -DE/DX = 0.0 ! ! A3 A(2,1,15) 112.0748 -DE/DX = 0.0 ! ! A4 A(13,1,14) 105.1796 -DE/DX = 0.0 ! ! A5 A(13,1,15) 105.1796 -DE/DX = 0.0 ! ! A6 A(14,1,15) 109.321 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4912 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4912 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.0174 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5379 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.5006 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.9614 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0354 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8379 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1266 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8359 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.082 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.082 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0354 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1266 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8379 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.5379 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.5006 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.9614 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -90.0879 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 90.0879 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 28.2373 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) -151.5868 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 151.5868 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -28.2373 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.7268 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.4098 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0999 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) -179.7635 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.7268 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.4098 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.0999 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.7635 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0553 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 179.8207 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) 179.8075 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -0.3165 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0093 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.8814 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -179.8664 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) 0.0057 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0093 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.8664 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.8814 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.0057 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) 0.0553 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -179.8075 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -179.8207 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 0.3165 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.967300D+00 0.245863D+01 0.820111D+01 x 0.109856D-01 0.279227D-01 0.931401D-01 y -0.779723D+00 -0.198186D+01 -0.661077D+01 z 0.572346D+00 0.145476D+01 0.485256D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.779407D+02 0.115496D+02 0.128507D+02 aniso 0.557260D+02 0.825774D+01 0.918797D+01 xx 0.815880D+02 0.120901D+02 0.134520D+02 yx 0.496939D+00 0.736388D-01 0.819342D-01 yy 0.463239D+02 0.686449D+01 0.763778D+01 zx 0.165057D+00 0.244589D-01 0.272142D-01 zy -0.117152D+02 -0.173601D+01 -0.193157D+01 zz 0.105910D+03 0.156943D+02 0.174622D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00061081 -0.04335283 -0.01796279 6 -0.03141351 2.22962444 1.67194417 6 2.23458417 3.33766405 2.47621412 6 2.20702807 5.44569879 4.05695550 6 -0.09118275 6.47184209 4.85032738 6 -2.35957211 5.38135927 4.05695550 6 -2.32772823 3.27338495 2.47621412 1 -4.09547363 2.42965731 1.85502436 1 -4.15275841 6.16997122 4.67213875 1 -0.11429540 8.11229893 6.08506428 1 3.97728526 6.28451662 4.67213875 1 4.02539799 2.54407349 1.85502436 17 -0.01129496 0.80167826 -3.39121757 1 1.69810934 -1.18184950 0.24720295 1 -1.66413941 -1.22922073 0.24720295 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.967300D+00 0.245863D+01 0.820111D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.967300D+00 0.245863D+01 0.820111D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.779407D+02 0.115496D+02 0.128507D+02 aniso 0.557260D+02 0.825774D+01 0.918797D+01 xx 0.815934D+02 0.120909D+02 0.134529D+02 yx 0.108831D+00 0.161271D-01 0.179438D-01 yy 0.738705D+02 0.109465D+02 0.121796D+02 zx -0.449943D+00 -0.666747D-01 -0.741856D-01 zy 0.319354D+02 0.473234D+01 0.526544D+01 zz 0.783581D+02 0.116115D+02 0.129195D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C7H7Cl1\PLAMPKIN\26-Aug-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C7H7Cl benzyl chloride\\0,1\C,0.0000832962,-0.0059120543,-0.02412 06175\C,0.0002122375,-0.0150639199,1.4747627464\C,1.2074353679,-0.0042 493337,2.1856161462\C,1.2087705083,-0.0184743758,3.5799337429\C,0.0005 99475,-0.0425488196,4.2798714237\C,-1.2077702411,-0.0525213805,3.57993 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Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 6 minutes 43.9 seconds. Elapsed time: 0 days 0 hours 6 minutes 44.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 26 20:29:45 2020.