Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273184/Gau-436678.inp" -scrdir="/scratch/webmo-1704971/273184/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 436679. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 23-Aug-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; -------------------------------------------------------- C10H10Cl2 cis-beta-methylstyrene dichlorocarbene product -------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 C 3 B4 2 A3 1 D2 0 C 5 B5 3 A4 2 D3 0 C 6 B6 5 A5 3 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 H 10 B10 9 A9 8 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 6 D10 0 H 7 B13 6 A12 5 D11 0 H 6 B14 5 A13 3 D12 0 H 2 B15 1 A14 3 D13 0 C 2 B16 1 A15 3 D14 0 H 17 B17 2 A16 1 D15 0 H 17 B18 2 A17 1 D16 0 H 17 B19 2 A18 1 D17 0 Cl 1 B20 2 A19 3 D18 0 Cl 1 B21 2 A20 3 D19 0 Variables: B1 1.49787 B2 1.53464 B3 1.08612 B4 1.49643 B5 1.39685 B6 1.39014 B7 1.39122 B8 1.39059 B9 1.39097 B10 1.08348 B11 1.08365 B12 1.08347 B13 1.08359 B14 1.083 B15 1.08445 B16 1.51023 B17 1.08844 B18 1.09236 B19 1.09253 B20 1.7754 B21 1.78816 A1 59.44191 A2 113.37864 A3 124.56535 A4 120.69048 A5 120.62526 A6 120.23706 A7 119.59542 A8 120.11324 A9 119.64974 A10 120.1312 A11 120.20386 A12 119.68205 A13 119.60239 A14 113.14368 A15 121.93866 A16 112.386 A17 110.1775 A18 110.08254 A19 119.48799 A20 118.10386 D1 102.44126 D2 -112.81727 D3 130.55744 D4 176.04279 D5 -0.16075 D6 -0.25972 D7 0.27094 D8 -179.50498 D9 -179.63524 D10 179.91702 D11 179.82299 D12 -4.08413 D13 105.0372 D14 -113.15083 D15 42.33152 D16 163.01745 D17 -78.22872 D18 111.40931 D19 -107.88584 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 1.497869 3 6 0 1.321504 0.000000 0.717638 4 1 0 1.801822 0.973539 0.683476 5 6 0 2.295536 -1.135846 0.697501 6 6 0 2.798399 -1.622473 -0.511433 7 6 0 3.764261 -2.622170 -0.525517 8 6 0 4.244997 -3.148744 0.669097 9 6 0 3.757383 -2.665165 1.878278 10 6 0 2.790774 -1.665017 1.891063 11 1 0 2.421968 -1.288111 2.837564 12 1 0 4.130043 -3.064936 2.814015 13 1 0 4.996816 -3.928835 0.657470 14 1 0 4.141605 -2.990405 -1.472187 15 1 0 2.429873 -1.217564 -1.445846 16 1 0 -0.258713 0.963030 1.924100 17 6 0 -0.503865 -1.178396 2.296795 18 1 0 -0.173743 -2.130187 1.884713 19 1 0 -0.150266 -1.113156 3.328278 20 1 0 -1.596198 -1.178004 2.317611 21 17 0 -0.564118 -1.438772 -0.873924 22 17 0 -0.484431 1.501096 -0.842351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497869 0.000000 3 C 1.503788 1.534644 0.000000 4 H 2.159046 2.203991 1.086117 0.000000 5 C 2.654456 2.683323 1.496426 2.166438 0.000000 6 C 3.274907 3.807985 2.514807 3.026590 1.396853 7 C 4.617532 5.013933 3.793187 4.271059 2.421174 8 C 5.327502 5.349902 4.296947 4.791923 2.802314 9 C 4.974833 4.622310 3.792585 4.300226 2.422819 10 C 3.759896 3.273423 2.511565 3.065660 1.396378 11 H 3.946761 3.052857 2.713731 3.184295 2.149195 12 H 5.862573 5.308797 4.655805 5.125338 3.400946 13 H 6.390320 6.411723 5.380268 5.851661 3.885783 14 H 5.316273 5.909032 4.657342 5.082748 3.399251 15 H 3.078508 4.006520 2.718751 3.119197 2.149107 16 H 2.167145 1.084449 2.209086 2.405216 3.526189 17 C 2.630165 1.510225 2.685950 3.542572 3.224314 18 H 2.849567 2.171988 2.852284 3.870264 2.914709 19 H 3.512710 2.147578 3.196977 3.893574 3.592137 20 H 3.050714 2.146512 3.529955 4.341206 4.215699 21 Cl 1.775398 2.830848 2.856345 3.720539 3.277005 22 Cl 1.788161 2.822162 2.819266 2.798824 4.129507 6 7 8 9 10 6 C 0.000000 7 C 1.390137 0.000000 8 C 2.411597 1.391219 0.000000 9 C 2.778053 2.404190 1.390588 0.000000 10 C 2.402884 2.775550 2.410272 1.390969 0.000000 11 H 3.386632 3.858986 3.389341 2.144724 1.083485 12 H 3.861681 3.388556 2.149630 1.083649 2.145986 13 H 3.393918 2.150820 1.083471 2.150216 3.393118 14 H 2.144410 1.083592 2.149619 3.388072 3.859126 15 H 1.083001 2.144881 3.390740 3.861041 3.386064 16 H 4.686424 5.919341 6.226164 5.412479 4.025803 17 C 4.357556 5.316655 5.392899 4.532535 3.355006 18 H 3.851352 4.643181 4.694725 3.967367 3.000797 19 H 4.867998 5.696699 5.525685 4.447578 3.319616 20 H 5.245333 6.237267 6.381298 5.573643 4.434483 21 Cl 3.386985 4.500742 5.332214 5.268210 4.353348 22 Cl 4.543475 5.929004 6.802424 6.538543 5.312513 11 12 13 14 15 11 H 0.000000 12 H 2.464788 0.000000 13 H 4.284399 2.479577 0.000000 14 H 4.942561 4.286866 2.479411 0.000000 15 H 4.283998 4.944672 4.285339 2.464486 0.000000 16 H 3.617748 6.023092 7.290767 6.821086 4.831151 17 C 2.977409 5.029876 6.364730 6.250520 4.755598 18 H 2.890455 4.501103 5.610342 5.534527 4.324849 19 H 2.624461 4.732331 6.446217 6.707361 5.427732 20 H 4.053163 6.049526 7.334233 7.111241 5.511299 21 Cl 4.765978 6.187120 6.282482 4.990924 3.056143 22 Cl 5.456061 7.450573 7.859879 6.478464 4.030941 16 17 18 19 20 16 H 0.000000 17 C 2.187397 0.000000 18 H 3.094634 1.088438 0.000000 19 H 2.508789 1.092358 1.766008 0.000000 20 H 2.554944 1.092531 1.765625 1.765325 0.000000 21 Cl 3.700116 3.181963 2.870632 4.235068 3.364384 22 Cl 2.827316 4.127263 4.551882 4.933572 4.289401 21 22 21 Cl 0.000000 22 Cl 2.941118 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548018 -0.020669 -0.079732 2 6 0 -1.222933 1.430237 -0.260852 3 6 0 -0.342693 0.347741 -0.900002 4 1 0 -0.521146 0.219675 -1.963677 5 6 0 1.071176 0.059672 -0.503415 6 6 0 1.484366 -1.247571 -0.235858 7 6 0 2.815790 -1.524431 0.052483 8 6 0 3.755724 -0.498991 0.074564 9 6 0 3.356429 0.804647 -0.198978 10 6 0 2.023873 1.080444 -0.487119 11 1 0 1.722469 2.097658 -0.707052 12 1 0 4.082375 1.609144 -0.189964 13 1 0 4.793048 -0.715187 0.300680 14 1 0 3.119018 -2.543709 0.260562 15 1 0 0.759074 -2.051683 -0.251555 16 1 0 -1.882461 1.930590 -0.961352 17 6 0 -0.780939 2.299906 0.892013 18 1 0 -0.068004 1.795877 1.541918 19 1 0 -0.313263 3.213218 0.517332 20 1 0 -1.644205 2.590146 1.495467 21 17 0 -1.369167 -0.762863 1.523140 22 17 0 -2.967513 -0.680174 -0.944374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2981391 0.4484124 0.4154159 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 862.0031905860 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+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= 400 RedAO= T EigKep= 2.07D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. 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) = -1307.61339287 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 400 NBasis= 400 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 400 NOA= 52 NOB= 52 NVA= 348 NVB= 348 **** Warning!!: The largest alpha MO coefficient is 0.14961053D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 22 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 6.03D-13 3.33D-08 XBig12= 1.83D+02 4.20D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.03D-13 3.33D-08 XBig12= 3.60D-01 2.63D-01. 3 vectors produced by pass 2 Test12= 6.03D-13 3.33D-08 XBig12= 1.38D-03 1.48D-02. 3 vectors produced by pass 3 Test12= 6.03D-13 3.33D-08 XBig12= 3.22D-06 3.85D-04. 3 vectors produced by pass 4 Test12= 6.03D-13 3.33D-08 XBig12= 6.05D-09 1.88D-05. 3 vectors produced by pass 5 Test12= 6.03D-13 3.33D-08 XBig12= 1.74D-11 8.16D-07. 2 vectors produced by pass 6 Test12= 6.03D-13 3.33D-08 XBig12= 6.00D-14 4.56D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 90.5345 Anisotropy = 67.6420 XX= 86.9994 YX= 6.3954 ZX= 34.4012 XY= 12.3320 YY= 70.8324 ZY= -7.1374 XZ= 30.7526 YZ= -8.3537 ZZ= 113.7717 Eigenvalues: 55.5737 80.4006 135.6292 2 C Isotropic = 147.2649 Anisotropy = 49.6716 XX= 152.9716 YX= 30.9645 ZX= 26.0143 XY= 11.6472 YY= 129.8302 ZY= -6.8279 XZ= 19.2888 YZ= -9.3528 ZZ= 158.9928 Eigenvalues: 109.5629 151.8525 180.3793 3 C Isotropic = 140.7619 Anisotropy = 61.0910 XX= 152.4864 YX= 10.8729 ZX= 28.5581 XY= 28.1368 YY= 127.7549 ZY= -12.6306 XZ= 36.3610 YZ= -8.5265 ZZ= 142.0443 Eigenvalues: 99.0422 141.7542 181.4892 4 H Isotropic = 29.0047 Anisotropy = 9.3313 XX= 28.9214 YX= 0.7062 ZX= 2.5923 XY= -0.0068 YY= 23.5950 ZY= 0.9203 XZ= 1.2332 YZ= 1.4839 ZZ= 34.4978 Eigenvalues: 23.4602 28.3285 35.2256 5 C Isotropic = 43.1650 Anisotropy = 179.8727 XX= -47.1782 YX= 12.9901 ZX= -46.7181 XY= 13.7876 YY= 26.0891 ZY= 22.3453 XZ= -44.4759 YZ= 21.1453 ZZ= 150.5841 Eigenvalues: -60.8681 27.2830 163.0801 6 C Isotropic = 45.7662 Anisotropy = 181.0112 XX= -1.3455 YX= -52.6818 ZX= -26.6087 XY= -51.7734 YY= -18.5570 ZY= 20.0567 XZ= -32.0607 YZ= 14.3531 ZZ= 157.2012 Eigenvalues: -63.0471 33.9055 166.4403 7 C Isotropic = 49.7157 Anisotropy = 184.8553 XX= 36.1423 YX= 23.6451 ZX= -29.6129 XY= 22.4406 YY= -49.1076 ZY= 37.2784 XZ= -29.5013 YZ= 35.0273 ZZ= 162.1125 Eigenvalues: -63.0182 39.2129 172.9526 8 C Isotropic = 51.1793 Anisotropy = 184.8259 XX= -47.6040 YX= 15.0212 ZX= -44.0725 XY= 15.4872 YY= 38.0485 ZY= 23.6279 XZ= -41.1102 YZ= 23.3949 ZZ= 163.0935 Eigenvalues: -59.8287 38.9701 174.3966 9 C Isotropic = 50.5366 Anisotropy = 183.2663 XX= -1.0031 YX= -55.4094 ZX= -24.2353 XY= -54.0062 YY= -12.5715 ZY= 18.6849 XZ= -22.9693 YZ= 20.3566 ZZ= 165.1844 Eigenvalues: -61.8074 40.7032 172.7141 10 C Isotropic = 48.8690 Anisotropy = 173.5375 XX= 39.9865 YX= 22.7616 ZX= -29.6546 XY= 19.8651 YY= -44.5201 ZY= 36.2064 XZ= -34.3121 YZ= 40.1609 ZZ= 151.1404 Eigenvalues: -59.2431 41.2894 164.5606 11 H Isotropic = 24.5986 Anisotropy = 9.9404 XX= 30.2931 YX= 2.9103 ZX= -0.9769 XY= 2.4325 YY= 23.0391 ZY= -0.1496 XZ= -0.7391 YZ= 0.4556 ZZ= 20.4636 Eigenvalues: 20.3168 22.2535 31.2255 12 H Isotropic = 24.3933 Anisotropy = 5.5619 XX= 26.9193 YX= -1.6973 ZX= 0.9195 XY= -1.5791 YY= 25.0331 ZY= -0.9506 XZ= 0.9407 YZ= -0.8982 ZZ= 21.2276 Eigenvalues: 20.9591 24.1196 28.1013 13 H Isotropic = 24.3889 Anisotropy = 4.5903 XX= 24.6589 YX= 0.6693 ZX= 0.2529 XY= 0.7736 YY= 27.1929 ZY= -0.7392 XZ= 0.4638 YZ= -0.7487 ZZ= 21.3149 Eigenvalues: 21.1643 24.5533 27.4491 14 H Isotropic = 24.2657 Anisotropy = 5.8758 XX= 28.0152 YX= 0.5239 ZX= 0.7887 XY= 0.6332 YY= 23.8131 ZY= -0.1601 XZ= 0.8864 YZ= -0.2528 ZZ= 20.9688 Eigenvalues: 20.8453 23.7689 28.1829 15 H Isotropic = 24.0808 Anisotropy = 10.4529 XX= 26.7834 YX= -5.2602 ZX= -0.1386 XY= -4.5899 YY= 25.3634 ZY= -0.2777 XZ= -0.5990 YZ= -0.6597 ZZ= 20.0958 Eigenvalues: 19.8183 21.3748 31.0495 16 H Isotropic = 29.9303 Anisotropy = 10.3291 XX= 29.0107 YX= -3.4236 ZX= 5.0736 XY= -1.2469 YY= 31.3216 ZY= -0.8490 XZ= 6.3967 YZ= -3.4857 ZZ= 29.4584 Eigenvalues: 23.4904 29.4841 36.8163 17 C Isotropic = 170.6598 Anisotropy = 15.0118 XX= 163.4655 YX= 1.8149 ZX= 2.3267 XY= 5.6305 YY= 175.1915 ZY= 6.3663 XZ= 4.5844 YZ= 3.2852 ZZ= 173.3223 Eigenvalues: 161.9599 169.3518 180.6677 18 H Isotropic = 31.3558 Anisotropy = 4.9956 XX= 31.4402 YX= -0.1262 ZX= 3.9698 XY= -0.6445 YY= 30.7260 ZY= 0.7614 XZ= 1.4804 YZ= 2.6757 ZZ= 31.9013 Eigenvalues: 28.0906 31.2907 34.6862 19 H Isotropic = 30.5965 Anisotropy = 11.0467 XX= 28.7855 YX= 4.0775 ZX= -0.5199 XY= 3.3932 YY= 36.4398 ZY= -0.5460 XZ= -1.5305 YZ= 1.5299 ZZ= 26.5643 Eigenvalues: 25.7264 28.1022 37.9610 20 H Isotropic = 30.4024 Anisotropy = 10.5723 XX= 30.1570 YX= -1.7099 ZX= -2.9579 XY= -2.2865 YY= 30.7932 ZY= 3.9020 XZ= -5.1025 YZ= 4.9071 ZZ= 30.2571 Eigenvalues: 25.2989 28.4578 37.4506 21 Cl Isotropic = 688.2737 Anisotropy = 465.0373 XX= 610.5690 YX= 122.6971 ZX= 105.6156 XY= 66.7068 YY= 544.9166 ZY= -182.3380 XZ= 188.9166 YZ= -128.0188 ZZ= 909.3354 Eigenvalues: 390.5087 676.0138 998.2986 22 Cl Isotropic = 573.0463 Anisotropy = 690.9351 XX= 705.1942 YX= 243.3770 ZX= 324.0258 XY= 256.6640 YY= 381.2119 ZY= 0.2772 XZ= 295.8161 YZ= -24.1706 ZZ= 632.7329 Eigenvalues: 173.9551 511.5142 1033.6697 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.55890-101.55629 -10.29852 -10.21079 -10.21000 Alpha occ. eigenvalues -- -10.19603 -10.18265 -10.18185 -10.18120 -10.18069 Alpha occ. eigenvalues -- -10.18036 -10.17781 -9.47326 -9.47058 -7.23816 Alpha occ. eigenvalues -- -7.23540 -7.22790 -7.22767 -7.22530 -7.22503 Alpha occ. eigenvalues -- -0.94135 -0.87029 -0.83600 -0.82802 -0.76796 Alpha occ. eigenvalues -- -0.75764 -0.73076 -0.64188 -0.61781 -0.57944 Alpha occ. eigenvalues -- -0.57363 -0.52688 -0.51751 -0.48379 -0.46833 Alpha occ. eigenvalues -- -0.45626 -0.44013 -0.43293 -0.41990 -0.41452 Alpha occ. eigenvalues -- -0.39720 -0.38645 -0.37331 -0.36456 -0.35700 Alpha occ. eigenvalues -- -0.35229 -0.32289 -0.30889 -0.30463 -0.28465 Alpha occ. eigenvalues -- -0.26443 -0.25746 Alpha virt. eigenvalues -- -0.03061 -0.02251 -0.01749 -0.01106 0.00590 Alpha virt. eigenvalues -- 0.01610 0.02136 0.02388 0.03253 0.03565 Alpha virt. eigenvalues -- 0.04214 0.05144 0.05620 0.06012 0.06367 Alpha virt. eigenvalues -- 0.07294 0.07899 0.08350 0.09037 0.09255 Alpha virt. eigenvalues -- 0.09550 0.10148 0.10523 0.11117 0.11479 Alpha virt. eigenvalues -- 0.11986 0.12330 0.12864 0.13109 0.13574 Alpha virt. eigenvalues -- 0.14334 0.14533 0.14960 0.15535 0.15593 Alpha virt. eigenvalues -- 0.16362 0.16582 0.17423 0.18281 0.18507 Alpha virt. eigenvalues -- 0.18891 0.19241 0.19464 0.19878 0.20068 Alpha virt. eigenvalues -- 0.21167 0.21460 0.21783 0.22110 0.22491 Alpha virt. eigenvalues -- 0.22549 0.22847 0.24209 0.24664 0.25199 Alpha virt. eigenvalues -- 0.25345 0.25980 0.26403 0.26541 0.26954 Alpha virt. eigenvalues -- 0.27782 0.28254 0.29130 0.29223 0.30199 Alpha virt. eigenvalues -- 0.31336 0.31799 0.32126 0.33008 0.34977 Alpha virt. eigenvalues -- 0.35562 0.36550 0.37334 0.38958 0.41238 Alpha virt. eigenvalues -- 0.42049 0.43099 0.43850 0.44251 0.44664 Alpha virt. eigenvalues -- 0.45246 0.46682 0.47637 0.48358 0.49297 Alpha virt. eigenvalues -- 0.49735 0.50295 0.50535 0.50992 0.51265 Alpha virt. eigenvalues -- 0.51633 0.53153 0.53313 0.53964 0.54840 Alpha virt. eigenvalues -- 0.54999 0.55315 0.57431 0.58459 0.59569 Alpha virt. eigenvalues -- 0.60201 0.60954 0.61574 0.62356 0.63776 Alpha virt. eigenvalues -- 0.63957 0.64189 0.64405 0.64876 0.65690 Alpha virt. eigenvalues -- 0.66277 0.67030 0.68346 0.68434 0.69410 Alpha virt. eigenvalues -- 0.70105 0.70601 0.71658 0.73229 0.73937 Alpha virt. eigenvalues -- 0.74887 0.74993 0.76395 0.76941 0.77558 Alpha virt. eigenvalues -- 0.78298 0.79150 0.79624 0.80186 0.81025 Alpha virt. eigenvalues -- 0.81480 0.82451 0.83122 0.84209 0.85855 Alpha virt. eigenvalues -- 0.86632 0.87516 0.88130 0.88759 0.91415 Alpha virt. eigenvalues -- 0.94788 0.95454 0.97430 0.98097 1.01563 Alpha virt. eigenvalues -- 1.02583 1.04151 1.04654 1.08394 1.09872 Alpha virt. eigenvalues -- 1.12551 1.13128 1.15826 1.18062 1.18694 Alpha virt. eigenvalues -- 1.19074 1.20577 1.21978 1.23727 1.23990 Alpha virt. eigenvalues -- 1.26616 1.27302 1.28885 1.30089 1.30755 Alpha virt. eigenvalues -- 1.31485 1.32829 1.33081 1.34849 1.35058 Alpha virt. eigenvalues -- 1.36088 1.36695 1.38669 1.39343 1.41038 Alpha virt. eigenvalues -- 1.42197 1.45439 1.46449 1.48846 1.49638 Alpha virt. eigenvalues -- 1.51346 1.52935 1.54260 1.55822 1.57145 Alpha virt. eigenvalues -- 1.59919 1.61490 1.62949 1.64794 1.67436 Alpha virt. eigenvalues -- 1.70337 1.75527 1.77530 1.78723 1.83049 Alpha virt. eigenvalues -- 1.83819 1.90592 1.91525 1.94584 1.97864 Alpha virt. eigenvalues -- 2.00368 2.09723 2.11161 2.15190 2.20984 Alpha virt. eigenvalues -- 2.21212 2.22088 2.25391 2.26428 2.28194 Alpha virt. eigenvalues -- 2.31667 2.33244 2.33858 2.34972 2.35848 Alpha virt. eigenvalues -- 2.36435 2.37526 2.38923 2.39772 2.41404 Alpha virt. eigenvalues -- 2.43599 2.44686 2.47349 2.50693 2.52488 Alpha virt. eigenvalues -- 2.53659 2.56007 2.57139 2.58144 2.58945 Alpha virt. eigenvalues -- 2.60656 2.65258 2.66539 2.66922 2.69605 Alpha virt. eigenvalues -- 2.70420 2.72053 2.73824 2.75338 2.75659 Alpha virt. eigenvalues -- 2.77123 2.78680 2.80174 2.82702 2.84318 Alpha virt. eigenvalues -- 2.84673 2.87043 2.88955 2.90414 2.91731 Alpha virt. eigenvalues -- 2.93915 2.96252 2.97282 3.01058 3.05303 Alpha virt. eigenvalues -- 3.06720 3.08914 3.12131 3.12927 3.14483 Alpha virt. eigenvalues -- 3.18173 3.19987 3.20639 3.23191 3.27063 Alpha virt. eigenvalues -- 3.28376 3.29265 3.30256 3.31126 3.31755 Alpha virt. eigenvalues -- 3.33067 3.33781 3.35164 3.39296 3.41203 Alpha virt. eigenvalues -- 3.42645 3.43515 3.44211 3.45062 3.48478 Alpha virt. eigenvalues -- 3.48700 3.49645 3.49900 3.54259 3.54529 Alpha virt. eigenvalues -- 3.57426 3.57729 3.58483 3.60522 3.60630 Alpha virt. eigenvalues -- 3.62106 3.64378 3.66157 3.67240 3.70169 Alpha virt. eigenvalues -- 3.71612 3.74100 3.74827 3.75549 3.77173 Alpha virt. eigenvalues -- 3.77960 3.79963 3.82211 3.84994 3.85219 Alpha virt. eigenvalues -- 3.88163 3.89357 3.90821 3.91461 3.93035 Alpha virt. eigenvalues -- 3.95408 3.96889 3.99452 4.04095 4.12023 Alpha virt. eigenvalues -- 4.15422 4.22119 4.25713 4.28448 4.40729 Alpha virt. eigenvalues -- 4.49103 4.53569 4.57417 4.65305 4.78448 Alpha virt. eigenvalues -- 4.82690 5.01366 5.29790 9.82210 9.88467 Alpha virt. eigenvalues -- 23.64119 23.68603 23.84111 24.00200 24.00759 Alpha virt. eigenvalues -- 24.02023 24.08616 24.10095 24.11138 24.22150 Alpha virt. eigenvalues -- 25.97638 26.02876 26.08558 26.31883 27.49903 Alpha virt. eigenvalues -- 27.62801 215.82983 215.89780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 14.378057 -3.644385 -3.462202 -0.048712 0.834224 0.465797 2 C -3.644385 9.002421 -0.931639 -0.047611 0.581681 -0.007064 3 C -3.462202 -0.931639 12.483577 0.465843 -2.783510 -1.068216 4 H -0.048712 -0.047611 0.465843 0.565210 -0.025194 0.012884 5 C 0.834224 0.581681 -2.783510 -0.025194 10.132312 -0.536771 6 C 0.465797 -0.007064 -1.068216 0.012884 -0.536771 12.445102 7 C -0.256622 0.514242 -0.909028 0.028547 0.891164 -3.870584 8 C -0.041374 -0.090526 0.047669 -0.005323 -1.389261 0.999085 9 C -0.532839 0.250115 -0.099253 -0.000408 -0.096740 -1.147409 10 C -1.079371 -0.284487 2.532306 -0.083491 -2.439966 -1.168766 11 H 0.011048 -0.000294 0.018111 0.000837 -0.108179 0.003529 12 H -0.000099 -0.000819 0.001920 0.000010 0.028168 -0.003169 13 H 0.000020 -0.000079 0.000054 -0.000000 -0.000233 0.011704 14 H -0.001156 -0.000019 0.004951 0.000009 0.027545 -0.057095 15 H 0.010393 -0.002589 0.005037 0.000970 -0.128209 0.530233 16 H 0.038384 0.366221 -0.043450 -0.009531 0.023934 0.006134 17 C -0.168210 -0.008218 0.209384 0.004685 -0.159021 0.058746 18 H 0.010803 -0.113898 0.035270 -0.000250 0.001577 -0.026997 19 H 0.031865 -0.013074 -0.067020 0.000236 0.031580 0.004695 20 H -0.011884 -0.043427 0.045154 -0.000249 -0.027904 -0.003293 21 Cl 1.526987 -0.745620 -0.489226 0.009902 0.027185 -0.056202 22 Cl -3.141782 1.502726 0.805272 0.012514 -0.154384 -0.067019 7 8 9 10 11 12 1 C -0.256622 -0.041374 -0.532839 -1.079371 0.011048 -0.000099 2 C 0.514242 -0.090526 0.250115 -0.284487 -0.000294 -0.000819 3 C -0.909028 0.047669 -0.099253 2.532306 0.018111 0.001920 4 H 0.028547 -0.005323 -0.000408 -0.083491 0.000837 0.000010 5 C 0.891164 -1.389261 -0.096740 -2.439966 -0.108179 0.028168 6 C -3.870584 0.999085 -1.147409 -1.168766 0.003529 -0.003169 7 C 11.080197 -0.551398 1.031107 -2.273004 -0.011320 0.018254 8 C -0.551398 6.008933 0.212936 0.596863 0.028777 -0.071355 9 C 1.031107 0.212936 6.979521 -0.698693 -0.085242 0.416972 10 C -2.273004 0.596863 -0.698693 10.846991 0.483130 -0.053902 11 H -0.011320 0.028777 -0.085242 0.483130 0.588239 -0.006317 12 H 0.018254 -0.071355 0.416972 -0.053902 -0.006317 0.591354 13 H -0.059720 0.423624 -0.067810 0.028659 -0.000439 -0.005691 14 H 0.419228 -0.073541 0.022618 -0.007112 0.000111 -0.000434 15 H -0.101549 0.036123 -0.016096 0.013119 -0.000434 0.000103 16 H -0.000111 0.000340 -0.003197 -0.002370 -0.000742 -0.000000 17 C -0.055578 0.018818 0.057857 -0.038617 -0.007506 0.000153 18 H 0.004321 -0.001440 -0.005061 0.024988 -0.000969 0.000013 19 H -0.002074 0.000330 -0.003873 -0.013304 0.000217 0.000009 20 H -0.001615 0.000429 -0.003512 0.011755 0.000290 -0.000002 21 Cl 0.190119 -0.046289 -0.166939 -0.317367 0.003288 -0.000038 22 Cl 0.139507 -0.006117 0.079320 0.242571 -0.001084 -0.000024 13 14 15 16 17 18 1 C 0.000020 -0.001156 0.010393 0.038384 -0.168210 0.010803 2 C -0.000079 -0.000019 -0.002589 0.366221 -0.008218 -0.113898 3 C 0.000054 0.004951 0.005037 -0.043450 0.209384 0.035270 4 H -0.000000 0.000009 0.000970 -0.009531 0.004685 -0.000250 5 C -0.000233 0.027545 -0.128209 0.023934 -0.159021 0.001577 6 C 0.011704 -0.057095 0.530233 0.006134 0.058746 -0.026997 7 C -0.059720 0.419228 -0.101549 -0.000111 -0.055578 0.004321 8 C 0.423624 -0.073541 0.036123 0.000340 0.018818 -0.001440 9 C -0.067810 0.022618 -0.016096 -0.003197 0.057857 -0.005061 10 C 0.028659 -0.007112 0.013119 -0.002370 -0.038617 0.024988 11 H -0.000439 0.000111 -0.000434 -0.000742 -0.007506 -0.000969 12 H -0.005691 -0.000434 0.000103 -0.000000 0.000153 0.000013 13 H 0.590770 -0.005677 -0.000424 0.000000 -0.000100 0.000004 14 H -0.005677 0.589084 -0.005627 -0.000001 -0.000053 -0.000005 15 H -0.000424 -0.005627 0.562576 -0.000031 0.000395 -0.000028 16 H 0.000000 -0.000001 -0.000031 0.575689 -0.046067 0.006979 17 C -0.000100 -0.000053 0.000395 -0.046067 5.596517 0.436278 18 H 0.000004 -0.000005 -0.000028 0.006979 0.436278 0.521417 19 H 0.000000 -0.000000 -0.000000 -0.005610 0.406596 -0.030071 20 H -0.000000 0.000000 -0.000008 -0.003525 0.385704 -0.024463 21 Cl 0.000011 0.000454 -0.002762 0.010646 0.018500 0.012157 22 Cl 0.000008 0.000008 -0.003699 -0.020264 -0.070557 -0.001277 19 20 21 22 1 C 0.031865 -0.011884 1.526987 -3.141782 2 C -0.013074 -0.043427 -0.745620 1.502726 3 C -0.067020 0.045154 -0.489226 0.805272 4 H 0.000236 -0.000249 0.009902 0.012514 5 C 0.031580 -0.027904 0.027185 -0.154384 6 C 0.004695 -0.003293 -0.056202 -0.067019 7 C -0.002074 -0.001615 0.190119 0.139507 8 C 0.000330 0.000429 -0.046289 -0.006117 9 C -0.003873 -0.003512 -0.166939 0.079320 10 C -0.013304 0.011755 -0.317367 0.242571 11 H 0.000217 0.000290 0.003288 -0.001084 12 H 0.000009 -0.000002 -0.000038 -0.000024 13 H 0.000000 -0.000000 0.000011 0.000008 14 H -0.000000 0.000000 0.000454 0.000008 15 H -0.000000 -0.000008 -0.002762 -0.003699 16 H -0.005610 -0.003525 0.010646 -0.020264 17 C 0.406596 0.385704 0.018500 -0.070557 18 H -0.030071 -0.024463 0.012157 -0.001277 19 H 0.560131 -0.031123 -0.000217 -0.002338 20 H -0.031123 0.554685 0.016850 -0.002052 21 Cl -0.000217 0.016850 17.731001 -0.523608 22 Cl -0.002338 -0.002052 -0.523608 18.442075 Mulliken charges: 1 1 C 1.081061 2 C -0.283656 3 C -0.801005 4 H 0.119122 5 C 1.270000 6 C -0.525327 7 C -0.224085 8 C -0.097304 9 C -0.123374 10 C -0.319933 11 H 0.084947 12 H 0.084892 13 H 0.085321 14 H 0.086710 15 H 0.102508 16 H 0.106570 17 C -0.639705 18 H 0.150653 19 H 0.133045 20 H 0.138188 21 Cl -0.198831 22 Cl -0.229795 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.081061 2 C -0.177086 3 C -0.681883 5 C 1.270000 6 C -0.422819 7 C -0.137376 8 C -0.011983 9 C -0.038482 10 C -0.234985 17 C -0.217820 21 Cl -0.198831 22 Cl -0.229795 Electronic spatial extent (au): = 2803.5580 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6728 Y= 1.6906 Z= -0.4940 Tot= 2.4290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.6933 YY= -79.7586 ZZ= -87.7365 XY= -3.0603 XZ= 1.6690 YZ= -0.9462 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2972 YY= 4.6375 ZZ= -3.3404 XY= -3.0603 XZ= 1.6690 YZ= -0.9462 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.9647 YYY= -1.7355 ZZZ= 4.5187 XYY= -0.2678 XXY= 2.6894 XXZ= 6.5599 XZZ= -16.0647 YZZ= -0.3839 YYZ= 1.7409 XYZ= -3.2691 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2477.6246 YYYY= -744.3911 ZZZZ= -452.8569 XXXY= 6.6555 XXXZ= 39.3614 YYYX= -1.0597 YYYZ= -10.6947 ZZZX= 8.3800 ZZZY= -8.1775 XXYY= -529.4068 XXZZ= -540.6155 YYZZ= -209.2740 XXYZ= -7.6586 YYXZ= 3.6256 ZZXY= 5.8844 N-N= 8.620031905860D+02 E-N=-4.809366696309D+03 KE= 1.303698557237D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C10H10Cl2\ESSELMAN\23-Aug -2025\0\\#N B3LYP/6-311+G(2d,p) NMR\\C10H10Cl2 cis-beta-methylstyrene dichlorocarbene product\\0,1\C\C,1,1.497869464\C,2,1.534644184,1,59.44 190845\H,3,1.086117341,2,113.3786441,1,102.4412582,0\C,3,1.496425924,2 ,124.5653459,1,-112.8172707,0\C,5,1.396852528,3,120.6904835,2,130.5574 365,0\C,6,1.390137353,5,120.6252615,3,176.0427899,0\C,7,1.391219137,6, 120.2370564,5,-0.16075161,0\C,8,1.390587558,7,119.5954239,6,-0.2597246 7,0\C,9,1.390968984,8,120.1132449,7,0.27093804,0\H,10,1.083484756,9,11 9.64974,8,-179.5049801,0\H,9,1.083648592,8,120.131203,7,-179.6352377,0 \H,8,1.083471383,7,120.2038603,6,179.9170239,0\H,7,1.08359205,6,119.68 20463,5,179.8229918,0\H,6,1.083000919,5,119.6023937,3,-4.0841287,0\H,2 ,1.084449426,1,113.1436812,3,105.037198,0\C,2,1.510225339,1,121.938659 3,3,-113.150833,0\H,17,1.088438357,2,112.3860033,1,42.33151826,0\H,17, 1.092357772,2,110.1774963,1,163.0174504,0\H,17,1.092531086,2,110.08253 98,1,-78.22871618,0\Cl,1,1.775398057,2,119.4879946,3,111.4093069,0\Cl, 1,1.7881607,2,118.1038647,3,-107.885836,0\\Version=ES64L-G16RevC.01\St ate=1-A\HF=-1307.6133929\RMSD=7.477e-09\Dipole=0.466127,-0.1973199,0.8 105977\Quadrupole=-1.5562153,-0.7401605,2.2963758,-1.6377286,-2.698418 5,1.6183804\PG=C01 [X(C10H10Cl2)]\\@ The archive entry for this job was punched. There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 30 minutes 10.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 59.6 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 23 15:42:08 2025.