Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273134/Gau-33972.inp" -scrdir="/scratch/webmo-1704971/273134/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 33973. 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 20-Aug-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------------- CCl2 dichlorocarbene -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Cl 1 B1 Cl 1 B2 2 A1 Variables: B1 1.73554 B2 1.73554 A1 109.64752 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.735543 3 17 0 1.634498 0.000000 -0.583546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.735543 0.000000 3 Cl 1.735543 2.837210 0.000000 Stoichiometry CCl2 Framework group C2V[C2(C),SGV(Cl2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.849860 2 17 0 0.000000 1.418605 -0.149975 3 17 0 -0.000000 -1.418605 -0.149975 --------------------------------------------------------------------- Rotational constants (GHZ): 49.3573348 3.5907308 3.3472215 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 97 basis functions, 160 primitive gaussians, 103 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 116.1031106095 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 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= 97 RedAO= T EigKep= 9.47D-04 NBF= 38 12 16 31 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 38 12 16 31 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. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=26137363. 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) = -958.460610899 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.60201-101.60201 -10.33366 -9.51592 -9.51590 Alpha occ. eigenvalues -- -7.27908 -7.27908 -7.27323 -7.27323 -7.26952 Alpha occ. eigenvalues -- -7.26952 -0.94098 -0.86568 -0.61770 -0.47862 Alpha occ. eigenvalues -- -0.42238 -0.42217 -0.36191 -0.33980 -0.27572 Alpha virt. eigenvalues -- -0.13732 -0.02720 0.01009 0.01438 0.05438 Alpha virt. eigenvalues -- 0.05816 0.06028 0.08655 0.08779 0.09305 Alpha virt. eigenvalues -- 0.10402 0.10597 0.12223 0.15017 0.17997 Alpha virt. eigenvalues -- 0.33971 0.35467 0.36716 0.36878 0.40399 Alpha virt. eigenvalues -- 0.40827 0.41412 0.42380 0.42773 0.43763 Alpha virt. eigenvalues -- 0.44278 0.46746 0.48714 0.50567 0.55708 Alpha virt. eigenvalues -- 0.57575 0.63082 0.65674 0.72830 0.74884 Alpha virt. eigenvalues -- 0.91202 0.93983 0.95571 1.09288 1.10986 Alpha virt. eigenvalues -- 1.23904 1.26242 2.19137 2.21072 2.21435 Alpha virt. eigenvalues -- 2.25698 2.29058 2.29988 2.30007 2.33444 Alpha virt. eigenvalues -- 2.33694 2.36792 2.41867 2.44935 2.46684 Alpha virt. eigenvalues -- 2.52467 2.60545 2.65290 2.66361 2.99365 Alpha virt. eigenvalues -- 3.16903 3.24386 3.25834 3.28661 3.41585 Alpha virt. eigenvalues -- 3.48088 9.63572 9.70767 23.24223 25.76183 Alpha virt. eigenvalues -- 25.78484 25.79790 25.91212 26.61239 27.07892 Alpha virt. eigenvalues -- 215.62677 215.69791 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -101.60201-101.60201 -10.33366 -9.51592 -9.51590 1 1 C 1S 0.00000 -0.00000 0.56297 0.00000 -0.00007 2 2S 0.00000 0.00001 0.46436 0.00000 0.00011 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00002 0.00000 0.00000 0.00037 0.00000 5 2PZ 0.00000 -0.00000 -0.00294 0.00000 -0.00014 6 3S 0.00000 -0.00010 0.01423 0.00000 -0.00174 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00000 0.00000 0.00000 -0.00012 0.00000 9 3PZ 0.00000 -0.00002 0.00043 0.00000 -0.00019 10 4S 0.00000 0.00076 -0.01079 0.00000 0.01362 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00023 0.00000 0.00000 0.00468 0.00000 13 4PZ 0.00000 -0.00032 0.00194 0.00000 -0.00573 14 5S 0.00000 -0.00164 0.00716 0.00000 -0.03276 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY -0.00053 0.00000 0.00000 -0.01085 0.00000 17 5PZ 0.00000 0.00037 -0.00170 0.00000 0.00732 18 6D 0 0.00000 -0.00001 0.00006 0.00000 -0.00007 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.00001 0.00000 0.00000 0.00007 0.00000 21 6D+2 0.00000 0.00000 -0.00037 0.00000 0.00017 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00002 -0.00021 0.00000 0.00029 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00001 0.00000 0.00000 0.00009 0.00000 26 7D+2 0.00000 -0.00006 0.00050 0.00000 -0.00104 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 Cl 1S 0.29105 0.29105 -0.00001 -0.08613 -0.08613 29 2S 0.46250 0.46250 -0.00001 -0.23120 -0.23119 30 3S 0.01061 0.01060 -0.00003 0.35190 0.35181 31 4S -0.00281 -0.00280 0.00012 0.43160 0.43183 32 5S 0.00109 0.00108 -0.00023 0.04206 0.04189 33 6S -0.00082 -0.00097 0.00228 -0.01852 -0.02051 34 7S 0.00100 0.00095 -0.00279 0.02079 0.01936 35 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 7PY -0.00032 -0.00033 0.00100 -0.00634 -0.00647 37 7PZ 0.00024 0.00021 -0.00041 0.00488 0.00418 38 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 8PY -0.00004 -0.00003 0.00011 -0.00189 -0.00183 40 8PZ 0.00002 0.00002 -0.00011 0.00112 0.00107 41 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 9PY -0.00000 -0.00000 0.00003 0.00072 0.00074 43 9PZ 0.00000 0.00000 -0.00004 -0.00041 -0.00043 44 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 10PY 0.00003 -0.00000 -0.00035 -0.00040 -0.00078 46 10PZ -0.00002 -0.00000 0.00037 0.00021 0.00044 47 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 11PY -0.00003 0.00007 -0.00002 -0.00017 0.00135 49 11PZ 0.00001 -0.00003 -0.00021 0.00002 -0.00065 50 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 12PY 0.00019 0.00024 -0.00135 0.00344 0.00428 52 12PZ -0.00014 -0.00014 0.00077 -0.00265 -0.00256 53 13D 0 -0.00000 -0.00000 0.00003 -0.00012 -0.00014 54 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 13D-1 -0.00001 -0.00002 -0.00017 -0.00052 -0.00059 56 13D+2 -0.00001 -0.00001 -0.00009 -0.00033 -0.00025 57 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 14D 0 -0.00000 0.00001 -0.00014 -0.00002 0.00018 59 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 14D-1 0.00003 0.00007 0.00045 0.00060 0.00115 61 14D+2 0.00003 0.00005 0.00017 0.00061 0.00073 62 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 3 Cl 1S -0.29105 0.29105 -0.00001 0.08613 -0.08613 64 2S -0.46250 0.46250 -0.00001 0.23120 -0.23119 65 3S -0.01061 0.01060 -0.00003 -0.35190 0.35181 66 4S 0.00281 -0.00280 0.00012 -0.43160 0.43183 67 5S -0.00109 0.00108 -0.00023 -0.04206 0.04189 68 6S 0.00082 -0.00097 0.00228 0.01852 -0.02051 69 7S -0.00100 0.00095 -0.00279 -0.02079 0.01936 70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 7PY -0.00032 0.00033 -0.00100 -0.00634 0.00647 72 7PZ -0.00024 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67 5S -0.31465 0.84169 68 6S -0.19022 0.62306 0.74733 69 7S 0.01751 -0.05320 -0.08872 0.04583 70 7PX 0.00000 0.00000 0.00000 0.00000 0.00237 71 7PY 0.00000 0.00000 0.00000 0.00000 -0.00000 72 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 8PX 0.00000 0.00000 0.00000 0.00000 0.00040 74 8PY 0.00000 0.00000 0.00000 0.00000 -0.00000 75 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 9PX 0.00000 0.00000 0.00000 0.00000 -0.00009 77 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 78 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 79 10PX 0.00000 0.00000 0.00000 0.00000 -0.00187 80 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 82 11PX 0.00000 0.00000 0.00000 0.00000 -0.01164 83 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 85 12PX 0.00000 0.00000 0.00000 0.00000 -0.01760 86 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 88 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 13D+1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 90 13D-1 0.00000 -0.00000 0.00000 0.00000 0.00000 91 13D+2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 92 13D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 93 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 94 14D+1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 95 14D-1 0.00000 -0.00000 -0.00000 0.00000 0.00000 96 14D+2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 97 14D-2 0.00000 -0.00000 -0.00000 0.00000 0.00000 71 72 73 74 75 71 7PY 0.00621 72 7PZ -0.00000 0.00624 73 8PX -0.00000 0.00000 1.38937 74 8PY 0.00033 0.00000 -0.00000 1.38091 75 8PZ -0.00000 0.00044 0.00000 0.00000 1.39432 76 9PX 0.00000 -0.00000 0.24649 -0.00000 0.00000 77 9PY -0.00007 -0.00000 -0.00000 0.24466 0.00000 78 9PZ 0.00000 -0.00010 0.00000 0.00000 0.24741 79 10PX 0.00000 -0.00000 -0.01422 -0.00000 -0.00000 80 10PY -0.00152 -0.00000 0.00000 -0.00833 -0.00000 81 10PZ -0.00000 -0.00203 -0.00000 -0.00000 -0.01819 82 11PX 0.00000 -0.00000 -0.06478 0.00000 -0.00000 83 11PY -0.00920 -0.00000 0.00000 -0.05662 -0.00000 84 11PZ -0.00000 -0.01263 -0.00000 -0.00000 -0.06758 85 12PX 0.00000 -0.00000 -0.00973 0.00000 -0.00000 86 12PY -0.01209 -0.00000 0.00000 -0.00749 -0.00000 87 12PZ -0.00000 -0.01919 -0.00000 -0.00000 -0.01016 88 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 94 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 95 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 96 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 97 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 9PX 0.16212 77 9PY -0.00000 0.16067 78 9PZ 0.00000 0.00000 0.16275 79 10PX 0.00174 0.00000 0.00000 0.12893 80 10PY -0.00000 0.00117 0.00000 -0.00000 0.11846 81 10PZ 0.00000 0.00000 0.00207 0.00000 0.00000 82 11PX 0.01129 -0.00000 0.00000 0.20051 -0.00000 83 11PY -0.00000 0.00979 0.00000 -0.00000 0.17580 84 11PZ 0.00000 0.00000 0.01176 0.00000 0.00000 85 12PX 0.00206 0.00000 0.00000 0.04184 -0.00000 86 12PY -0.00000 0.00158 0.00000 -0.00000 0.03257 87 12PZ 0.00000 0.00000 0.00215 0.00000 0.00000 88 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 94 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 95 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 96 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 97 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 10PZ 0.13697 82 11PX 0.00000 0.58580 83 11PY 0.00000 -0.00000 0.49297 84 11PZ 0.21107 0.00000 0.00000 0.60956 85 12PX 0.00000 0.21485 -0.00000 0.00000 0.19828 86 12PY 0.00000 -0.00000 0.16103 0.00000 -0.00000 87 12PZ 0.04421 0.00000 0.00000 0.22560 0.00000 88 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 94 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 95 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 96 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 97 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 12PY 0.14014 87 12PZ 0.00000 0.21925 88 13D 0 0.00000 0.00000 0.00039 89 13D+1 0.00000 0.00000 -0.00000 0.00009 90 13D-1 0.00000 0.00000 -0.00000 -0.00000 0.00120 91 13D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 92 13D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 93 14D 0 0.00000 0.00000 0.00037 0.00000 -0.00000 94 14D+1 0.00000 0.00000 -0.00000 0.00010 -0.00000 95 14D-1 0.00000 0.00000 -0.00000 -0.00000 0.00101 96 14D+2 0.00000 0.00000 0.00000 -0.00000 -0.00000 97 14D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 91 92 93 94 95 91 13D+2 0.00062 92 13D-2 -0.00000 0.00025 93 14D 0 -0.00000 -0.00000 0.00172 94 14D+1 0.00000 -0.00000 -0.00000 0.00048 95 14D-1 -0.00000 0.00000 -0.00000 -0.00000 0.00421 96 14D+2 0.00054 0.00000 -0.00000 0.00000 -0.00000 97 14D-2 0.00000 0.00029 0.00000 -0.00000 0.00000 96 97 96 14D+2 0.00232 97 14D-2 -0.00000 0.00157 Gross orbital populations: 1 1 1 C 1S 1.10533 2 2S 0.88394 3 2PX 0.06816 4 2PY 0.15266 5 2PZ 0.22477 6 3S 1.00078 7 3PX 0.18680 8 3PY 0.39992 9 3PZ 0.51586 10 4S 0.71241 11 4PX 0.17698 12 4PY 0.10645 13 4PZ 0.30197 14 5S 0.28480 15 5PX 0.00174 16 5PY 0.07795 17 5PZ 0.02214 18 6D 0 0.00159 19 6D+1 0.00102 20 6D-1 0.00629 21 6D+2 0.00258 22 6D-2 0.00141 23 7D 0 0.02964 24 7D+1 0.01998 25 7D-1 0.03704 26 7D+2 0.01273 27 7D-2 0.02678 28 2 Cl 1S 0.77732 29 2S 1.18764 30 3S 0.89300 31 4S 1.09033 32 5S 1.03142 33 6S 1.02133 34 7S -0.16627 35 7PX -0.02846 36 7PY -0.02516 37 7PZ -0.03184 38 8PX 1.54604 39 8PY 1.54868 40 8PZ 1.54461 41 9PX 0.42395 42 9PY 0.41887 43 9PZ 0.42642 44 10PX 0.36427 45 10PY 0.34014 46 10PZ 0.38150 47 11PX 0.98147 48 11PY 0.87661 49 11PZ 1.00798 50 12PX 0.46096 51 12PY 0.28422 52 12PZ 0.39937 53 13D 0 0.00124 54 13D+1 0.00028 55 13D-1 0.00393 56 13D+2 0.00203 57 13D-2 0.00081 58 14D 0 0.01004 59 14D+1 0.00215 60 14D-1 0.02441 61 14D+2 0.01276 62 14D-2 0.00709 63 3 Cl 1S 0.77732 64 2S 1.18764 65 3S 0.89300 66 4S 1.09033 67 5S 1.03142 68 6S 1.02133 69 7S -0.16627 70 7PX -0.02846 71 7PY -0.02516 72 7PZ -0.03184 73 8PX 1.54604 74 8PY 1.54868 75 8PZ 1.54461 76 9PX 0.42395 77 9PY 0.41887 78 9PZ 0.42642 79 10PX 0.36427 80 10PY 0.34014 81 10PZ 0.38150 82 11PX 0.98147 83 11PY 0.87661 84 11PZ 1.00798 85 12PX 0.46096 86 12PY 0.28422 87 12PZ 0.39937 88 13D 0 0.00124 89 13D+1 0.00028 90 13D-1 0.00393 91 13D+2 0.00203 92 13D-2 0.00081 93 14D 0 0.01004 94 14D+1 0.00215 95 14D-1 0.02441 96 14D+2 0.01276 97 14D-2 0.00709 Condensed to atoms (all electrons): 1 2 3 1 C 6.070075 0.145817 0.145817 2 Cl 0.145817 16.748926 -0.075598 3 Cl 0.145817 -0.075598 16.748926 Mulliken charges: 1 1 C -0.361710 2 Cl 0.180855 3 Cl 0.180855 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.361710 2 Cl 0.180855 3 Cl 0.180855 Electronic spatial extent (au): = 331.5332 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -1.1226 Tot= 1.1226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2233 YY= -29.0112 ZZ= -33.5513 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7053 YY= 1.9174 ZZ= -2.6227 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -9.2139 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3856 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.1482 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.7416 YYYY= -316.2434 ZZZZ= -78.7095 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -60.9028 XXZZ= -17.4434 YYZZ= -65.6138 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.161031106095D+02 E-N=-2.508001942362D+03 KE= 9.561545296224D+02 Symmetry A1 KE= 4.497091694351D+02 Symmetry A2 KE= 4.600804524505D+01 Symmetry B1 KE= 4.494581157108D+01 Symmetry B2 KE= 4.154915033712D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.602008 137.005462 2 (A1)--O -101.602008 137.005540 3 (A1)--O -10.333664 15.973759 4 (B2)--O -9.515922 21.497138 5 (A1)--O -9.515902 21.497317 6 (B2)--O -7.279078 20.535568 7 (A1)--O -7.279078 20.535850 8 (A2)--O -7.273226 20.547093 9 (B1)--O -7.273226 20.547006 10 (A1)--O -7.269523 20.553061 11 (B2)--O -7.269523 20.552930 12 (A1)--O -0.940977 2.645356 13 (B2)--O -0.865675 3.246622 14 (A1)--O -0.617702 2.587389 15 (B2)--O -0.478622 2.297242 16 (B1)--O -0.422378 1.925900 17 (A1)--O -0.422172 1.950727 18 (A2)--O -0.361908 2.456930 19 (B2)--O -0.339802 2.610790 20 (A1)--O -0.275716 2.105585 21 (B1)--V -0.137319 1.720641 22 (A1)--V -0.027205 1.888274 23 (B2)--V 0.010094 1.128676 24 (A1)--V 0.014379 0.431947 25 (B1)--V 0.054378 0.324774 26 (A1)--V 0.058162 0.321914 27 (B2)--V 0.060281 1.004909 28 (A1)--V 0.086550 0.283529 29 (A2)--V 0.087793 0.335143 30 (B2)--V 0.093051 0.688154 31 (A1)--V 0.104017 0.692612 32 (B1)--V 0.105971 0.317106 33 (B2)--V 0.122229 0.370246 34 (A1)--V 0.150166 0.685418 35 (B2)--V 0.179966 0.588521 36 (A1)--V 0.339713 1.499433 37 (A2)--V 0.354667 1.452658 38 (B1)--V 0.367164 1.513672 39 (B2)--V 0.368781 1.368602 40 (A1)--V 0.403985 1.439964 41 (B2)--V 0.408272 1.577012 42 (B1)--V 0.414125 1.515762 43 (A1)--V 0.423795 1.877110 44 (A2)--V 0.427729 1.584707 45 (B2)--V 0.437633 1.679518 46 (A1)--V 0.442777 1.617483 47 (B1)--V 0.467460 1.857439 48 (A2)--V 0.487141 1.774631 49 (B2)--V 0.505675 1.481047 50 (A1)--V 0.557084 1.369333 51 (B1)--V 0.575751 1.356524 52 (A1)--V 0.630820 2.028492 53 (B2)--V 0.656738 2.223798 54 (B2)--V 0.728303 2.067128 55 (A1)--V 0.748837 2.775080 56 (B1)--V 0.912016 1.808221 57 (A1)--V 0.939829 3.118667 58 (A2)--V 0.955709 1.837175 59 (B2)--V 1.092884 4.092503 60 (A1)--V 1.109862 2.421619 61 (A1)--V 1.239037 3.048734 62 (B2)--V 1.262424 2.428563 63 (B1)--V 2.191371 8.209894 64 (A2)--V 2.210725 8.294353 65 (B2)--V 2.214348 8.446171 66 (A1)--V 2.256985 8.043508 67 (A1)--V 2.290581 5.610289 68 (B2)--V 2.299881 7.384005 69 (B1)--V 2.300068 5.706266 70 (B2)--V 2.334442 5.992456 71 (A2)--V 2.336942 5.728737 72 (A1)--V 2.367916 7.118638 73 (A2)--V 2.418671 5.567780 74 (B1)--V 2.449348 5.606330 75 (A1)--V 2.466839 5.898399 76 (B2)--V 2.524674 5.715750 77 (B2)--V 2.605455 6.303615 78 (B1)--V 2.652897 6.374540 79 (A1)--V 2.663613 6.594445 80 (A1)--V 2.993654 6.886257 81 (B2)--V 3.169031 6.920126 82 (B1)--V 3.243864 4.983625 83 (A2)--V 3.258337 5.013228 84 (A1)--V 3.286611 5.093976 85 (A1)--V 3.415851 5.538541 86 (B2)--V 3.480882 5.501165 87 (A1)--V 9.635721 37.215810 88 (B2)--V 9.707674 37.248601 89 (A1)--V 23.242229 59.968880 90 (B1)--V 25.761829 43.982227 91 (A2)--V 25.784836 44.032110 92 (B2)--V 25.797898 44.036917 93 (A1)--V 25.912118 44.315223 94 (B2)--V 26.612387 45.951619 95 (A1)--V 27.078921 47.095251 96 (A1)--V 215.626768 553.025778 97 (B2)--V 215.697905 553.103632 Total kinetic energy from orbitals= 9.561545296224D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: CCl2 dichlorocarbene Storage needed: 28825 in NPA, 37971 in NBO (********** available) GSVD: LWork= 2455 too small for GESVD, short by 10940 words or 10940 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99979 -10.27615 2 C 1 S Val( 2S) 1.68411 -0.53162 3 C 1 S Ryd( 3S) 0.01204 0.66188 4 C 1 S Ryd( 4S) 0.00012 0.66334 5 C 1 S Ryd( 5S) 0.00000 22.85193 6 C 1 px Val( 2p) 0.47719 -0.18738 7 C 1 px Ryd( 3p) 0.00076 0.40332 8 C 1 px Ryd( 4p) 0.00000 1.32693 9 C 1 px Ryd( 5p) 0.00003 1.55844 10 C 1 py Val( 2p) 0.73316 -0.18679 11 C 1 py Ryd( 3p) 0.01232 0.45070 12 C 1 py Ryd( 5p) 0.00013 1.63249 13 C 1 py Ryd( 4p) 0.00015 1.60171 14 C 1 pz Val( 2p) 1.16766 -0.21451 15 C 1 pz Ryd( 3p) 0.00482 0.44096 16 C 1 pz Ryd( 4p) 0.00028 1.53290 17 C 1 pz Ryd( 5p) 0.00009 1.53418 18 C 1 dxy Ryd( 3d) 0.00268 0.67411 19 C 1 dxy Ryd( 4d) 0.00001 3.19096 20 C 1 dxz Ryd( 3d) 0.00613 0.67338 21 C 1 dxz Ryd( 4d) 0.00002 3.17765 22 C 1 dyz Ryd( 3d) 0.00782 1.10505 23 C 1 dyz Ryd( 4d) 0.00015 3.40193 24 C 1 dx2y2 Ryd( 3d) 0.00414 0.84465 25 C 1 dx2y2 Ryd( 4d) 0.00012 3.25276 26 C 1 dz2 Ryd( 3d) 0.01340 0.67925 27 C 1 dz2 Ryd( 4d) 0.00015 3.24190 28 Cl 2 S Cor( 1S) 2.00000 -100.26553 29 Cl 2 S Cor( 2S) 1.99961 -10.52718 30 Cl 2 S Val( 3S) 1.85673 -1.06704 31 Cl 2 S Ryd( 4S) 0.00758 0.32928 32 Cl 2 S Ryd( 5S) 0.00063 1.23319 33 Cl 2 S Ryd( 6S) 0.00000 17.74421 34 Cl 2 S Ryd( 7S) 0.00000 207.00333 35 Cl 2 px Cor( 2p) 1.99998 -7.26968 36 Cl 2 px Val( 3p) 1.75382 -0.35896 37 Cl 2 px Ryd( 4p) 0.00044 0.34737 38 Cl 2 px Ryd( 5p) 0.00017 0.55546 39 Cl 2 px Ryd( 6p) 0.00000 5.17181 40 Cl 2 px Ryd( 7p) 0.00000 22.42681 41 Cl 2 py Cor( 2p) 1.99993 -7.27163 42 Cl 2 py Val( 3p) 1.52765 -0.34392 43 Cl 2 py Ryd( 4p) 0.00447 0.38096 44 Cl 2 py Ryd( 5p) 0.00032 0.63023 45 Cl 2 py Ryd( 6p) 0.00002 6.13163 46 Cl 2 py Ryd( 7p) 0.00000 22.08769 47 Cl 2 pz Cor( 2p) 1.99995 -7.26829 48 Cl 2 pz Val( 3p) 1.77039 -0.34891 49 Cl 2 pz Ryd( 4p) 0.00416 0.36288 50 Cl 2 pz Ryd( 5p) 0.00018 0.61369 51 Cl 2 pz Ryd( 6p) 0.00001 5.55927 52 Cl 2 pz Ryd( 7p) 0.00000 22.28567 53 Cl 2 dxy Ryd( 3d) 0.00163 0.73377 54 Cl 2 dxy Ryd( 4d) 0.00002 2.27414 55 Cl 2 dxz Ryd( 3d) 0.00052 0.68938 56 Cl 2 dxz Ryd( 4d) 0.00000 2.19657 57 Cl 2 dyz Ryd( 3d) 0.00411 1.06285 58 Cl 2 dyz Ryd( 4d) 0.00003 2.54476 59 Cl 2 dx2y2 Ryd( 3d) 0.00224 0.89978 60 Cl 2 dx2y2 Ryd( 4d) 0.00003 2.41000 61 Cl 2 dz2 Ryd( 3d) 0.00168 0.77028 62 Cl 2 dz2 Ryd( 4d) 0.00002 2.31109 63 Cl 3 S Cor( 1S) 2.00000 -100.26553 64 Cl 3 S Cor( 2S) 1.99961 -10.52718 65 Cl 3 S Val( 3S) 1.85673 -1.06704 66 Cl 3 S Ryd( 4S) 0.00758 0.32928 67 Cl 3 S Ryd( 5S) 0.00063 1.23319 68 Cl 3 S Ryd( 6S) 0.00000 17.74421 69 Cl 3 S Ryd( 7S) 0.00000 207.00333 70 Cl 3 px Cor( 2p) 1.99998 -7.26968 71 Cl 3 px Val( 3p) 1.75382 -0.35896 72 Cl 3 px Ryd( 4p) 0.00044 0.34737 73 Cl 3 px Ryd( 5p) 0.00017 0.55546 74 Cl 3 px Ryd( 6p) 0.00000 5.17181 75 Cl 3 px Ryd( 7p) 0.00000 22.42681 76 Cl 3 py Cor( 2p) 1.99993 -7.27163 77 Cl 3 py Val( 3p) 1.52765 -0.34392 78 Cl 3 py Ryd( 4p) 0.00447 0.38096 79 Cl 3 py Ryd( 5p) 0.00032 0.63023 80 Cl 3 py Ryd( 6p) 0.00002 6.13163 81 Cl 3 py Ryd( 7p) 0.00000 22.08769 82 Cl 3 pz Cor( 2p) 1.99995 -7.26829 83 Cl 3 pz Val( 3p) 1.77039 -0.34891 84 Cl 3 pz Ryd( 4p) 0.00416 0.36288 85 Cl 3 pz Ryd( 5p) 0.00018 0.61369 86 Cl 3 pz Ryd( 6p) 0.00001 5.55927 87 Cl 3 pz Ryd( 7p) 0.00000 22.28567 88 Cl 3 dxy Ryd( 3d) 0.00163 0.73377 89 Cl 3 dxy Ryd( 4d) 0.00002 2.27414 90 Cl 3 dxz Ryd( 3d) 0.00052 0.68938 91 Cl 3 dxz Ryd( 4d) 0.00000 2.19657 92 Cl 3 dyz Ryd( 3d) 0.00411 1.06285 93 Cl 3 dyz Ryd( 4d) 0.00003 2.54476 94 Cl 3 dx2y2 Ryd( 3d) 0.00224 0.89978 95 Cl 3 dx2y2 Ryd( 4d) 0.00003 2.41000 96 Cl 3 dz2 Ryd( 3d) 0.00168 0.77028 97 Cl 3 dz2 Ryd( 4d) 0.00002 2.31109 WARNING: Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.12727 1.99979 4.06212 0.06536 6.12727 Cl 2 0.06364 9.99948 6.90860 0.02828 16.93636 Cl 3 0.06364 9.99948 6.90860 0.02828 16.93636 ======================================================================= * Total * 0.00000 21.99876 17.87931 0.12193 40.00000 Natural Population -------------------------------------------------------- Core 21.99876 ( 99.9944% of 22) Valence 17.87931 ( 99.3295% of 18) Natural Minimal Basis 39.87807 ( 99.6952% of 40) Natural Rydberg Basis 0.12193 ( 0.3048% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.68)2p( 2.38)3S( 0.01)3p( 0.02)3d( 0.03) Cl 2 [core]3S( 1.86)3p( 5.05)4S( 0.01)3d( 0.01)4p( 0.01) Cl 3 [core]3S( 1.86)3p( 5.05)4S( 0.01)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 39.63515 0.36485 11 3 0 6 1 1 0.36 2(2) 1.90 39.63515 0.36485 11 3 0 6 1 1 0.36 3(1) 1.80 39.63515 0.36485 11 3 0 6 1 1 0.36 4(2) 1.80 39.63515 0.36485 11 3 0 6 1 1 0.36 5(1) 1.70 39.39176 0.60824 11 2 0 7 0 1 0.36 6(2) 1.70 39.39176 0.60824 11 2 0 7 0 1 0.36 7(1) 1.60 39.39176 0.60824 11 2 0 7 0 1 0.36 8(2) 1.60 39.39176 0.60824 11 2 0 7 0 1 0.36 9(1) 1.50 39.39176 0.60824 11 2 0 7 0 1 0.36 10(2) 1.50 39.39176 0.60824 11 2 0 7 0 1 0.36 11(1) 1.90 39.63515 0.36485 11 3 0 6 1 1 0.36 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 21.99876 ( 99.994% of 22) Valence Lewis 17.63639 ( 97.980% of 18) ================== ============================ Total Lewis 39.63515 ( 99.088% of 40) ----------------------------------------------------- Valence non-Lewis 0.31945 ( 0.799% of 40) Rydberg non-Lewis 0.04540 ( 0.114% of 40) ================== ============================ Total non-Lewis 0.36485 ( 0.912% of 40) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99345) BD ( 1) C 1 -Cl 2 ( 39.74%) 0.6304* C 1 s( 14.10%)p 6.02( 84.95%)d 0.07( 0.95%) 0.0001 0.3687 -0.0711 -0.0015 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7005 -0.0640 -0.0018 -0.0002 -0.5956 0.0015 0.0065 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0717 -0.0097 -0.0397 -0.0048 0.0512 -0.0053 ( 60.26%) 0.7763*Cl 2 s( 17.94%)p 4.56( 81.72%)d 0.02( 0.34%) 0.0000 0.0000 0.4185 -0.0650 -0.0072 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.7510 0.0470 0.0116 -0.0007 0.0000 0.0000 0.5002 -0.0255 -0.0048 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0444 -0.0027 -0.0365 -0.0026 -0.0083 -0.0011 2. (1.99904) BD ( 1) C 1 -Cl 3 ( 13.83%) 0.3719* C 1 s( 0.00%)p 1.00( 98.32%)d 0.02( 1.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9907 0.0394 -0.0008 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0646 -0.0034 -0.1123 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 86.17%) 0.9283*Cl 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0094 0.0058 -0.0007 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0275 -0.0035 0.0168 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99345) BD ( 2) C 1 -Cl 3 ( 39.74%) 0.6304* C 1 s( 14.10%)p 6.02( 84.95%)d 0.07( 0.95%) -0.0001 -0.3687 0.0711 0.0015 0.0002 0.0000 0.0000 0.0000 0.0000 0.7005 -0.0640 -0.0018 -0.0002 0.5956 -0.0015 -0.0065 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0717 -0.0097 0.0397 0.0048 -0.0512 0.0053 ( 60.26%) 0.7763*Cl 3 s( 17.94%)p 4.56( 81.72%)d 0.02( 0.34%) -0.0000 -0.0000 -0.4185 0.0650 0.0072 0.0006 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.7510 0.0470 0.0116 -0.0007 0.0000 -0.0000 -0.5002 0.0255 0.0048 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0444 -0.0027 0.0365 0.0026 0.0083 0.0011 4. (1.99979) CR ( 1) C 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 5. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 6. (1.99961) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99998) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99993) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -1.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99995) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 11. (1.99961) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0003 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99998) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99995) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.98993) LP ( 1) C 1 s( 72.47%)p 0.38( 27.18%)d 0.00( 0.35%) 0.0002 0.8509 0.0257 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5198 0.0390 0.0082 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0132 0.0049 -0.0567 0.0068 16. (1.99555) LP ( 1)Cl 2 s( 77.97%)p 0.28( 22.02%)d 0.00( 0.01%) -0.0000 -0.0002 0.8828 0.0193 0.0013 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.2089 -0.0143 0.0022 0.0005 0.0005 -0.0001 -0.4199 0.0023 -0.0011 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0066 0.0023 0.0056 0.0019 -0.0030 0.0013 17. (1.95689) LP ( 2)Cl 2 s( 4.50%)p21.21( 95.49%)d 0.00( 0.01%) -0.0000 -0.0003 0.2122 -0.0024 0.0016 0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6207 0.0112 0.0013 0.0000 0.0005 -0.0002 0.7544 0.0208 0.0011 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0018 0.0015 0.0063 -0.0001 0.0063 -0.0005 18. (1.75565) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0110 0.0046 -0.0008 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0252 0.0033 0.0158 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99555) LP ( 1)Cl 3 s( 77.97%)p 0.28( 22.02%)d 0.00( 0.01%) -0.0000 -0.0002 0.8828 0.0193 0.0013 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.2089 0.0143 -0.0022 -0.0005 -0.0005 -0.0001 -0.4199 0.0023 -0.0011 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.0023 0.0056 0.0019 -0.0030 0.0013 20. (1.95689) LP ( 2)Cl 3 s( 4.50%)p21.21( 95.49%)d 0.00( 0.01%) -0.0000 -0.0003 0.2122 -0.0024 0.0016 0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6207 -0.0112 -0.0013 -0.0000 -0.0005 -0.0002 0.7544 0.0208 0.0011 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0018 -0.0015 0.0063 -0.0001 0.0063 -0.0005 21. (0.00860) RY*( 1) C 1 s( 0.00%)p 1.00( 91.61%)d 0.09( 8.39%) 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1162 0.9460 -0.0392 0.0788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2894 0.0134 -0.0000 0.0000 -0.0000 -0.0000 22. (0.00562) RY*( 2) C 1 s( 51.70%)p 0.13( 6.73%)d 0.80( 41.57%) -0.0000 0.0547 0.7163 -0.0278 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0542 -0.2449 0.0554 -0.0361 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5160 0.0445 0.3802 0.0546 23. (0.00470) RY*( 3) C 1 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0643 0.0024 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 0.0523 -0.0074 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (0.00244) RY*( 4) C 1 s( 4.31%)p14.28( 61.51%)d 7.94( 34.18%) 0.0000 -0.0176 -0.1263 0.1637 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0421 0.7661 -0.1277 -0.1009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1425 0.0967 0.5585 -0.0158 25. (0.00091) RY*( 5) C 1 s( 0.00%)p 1.00( 27.79%)d 2.60( 72.21%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0633 -0.2762 0.3325 0.2949 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8350 0.1580 0.0000 -0.0000 -0.0000 0.0000 26. (0.00007) RY*( 6) C 1 s( 79.64%)p 0.13( 10.68%)d 0.12( 9.67%) 27. (0.00005) RY*( 7) C 1 s( 0.00%)p 1.00( 80.42%)d 0.24( 19.58%) 28. (0.00003) RY*( 8) C 1 s( 9.61%)p 6.53( 62.72%)d 2.88( 27.67%) 29. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(11) C 1 s( 31.40%)p 1.27( 40.00%)d 0.91( 28.60%) 32. (0.00000) RY*(12) C 1 s( 3.66%)p25.39( 92.96%)d 0.92( 3.38%) 33. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 1.27%)d77.89( 98.73%) 36. (0.00000) RY*(16) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(17) C 1 s( 99.96%)p 0.00( 0.02%)d 0.00( 0.02%) 38. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 1.31%)d75.23( 98.69%) 39. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 40. (0.00000) RY*(20) C 1 s( 7.12%)p 0.55( 3.92%)d12.50( 88.96%) 41. (0.00000) RY*(21) C 1 s( 11.21%)p 2.07( 23.25%)d 5.85( 65.54%) 42. (0.00000) RY*(22) C 1 s( 0.72%)p 0.12( 0.09%)d99.99( 99.19%) 43. (0.00704) RY*( 1)Cl 2 s( 22.17%)p 1.64( 36.46%)d 1.87( 41.37%) 0.0000 -0.0000 0.0009 0.4293 -0.1931 -0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.1219 0.0166 0.0320 -0.0174 -0.0000 0.0134 -0.5831 0.0889 -0.0042 0.0059 0.0000 0.0000 0.0000 0.0000 -0.4291 -0.0061 0.1333 -0.0207 0.4597 0.0004 44. (0.00271) RY*( 2)Cl 2 s( 12.80%)p 4.65( 59.51%)d 2.16( 27.70%) 0.0000 0.0000 0.0166 0.1214 0.3354 -0.0215 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0603 -0.7224 0.1629 -0.0388 -0.0169 -0.0000 0.0465 0.1545 0.1099 0.0549 0.0128 -0.0000 -0.0000 -0.0000 -0.0000 0.2678 0.0053 0.4329 -0.0338 0.1283 -0.0136 45. (0.00096) RY*( 3)Cl 2 s( 0.00%)p 1.00( 37.51%)d 1.67( 62.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0195 0.4872 -0.3691 -0.0319 -0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7336 -0.0598 -0.2885 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (0.00069) RY*( 4)Cl 2 s( 52.40%)p 0.29( 15.21%)d 0.62( 32.39%) 0.0000 -0.0000 0.0070 0.7204 -0.0654 -0.0255 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0367 -0.0208 0.1742 0.0076 -0.0132 -0.0000 0.0327 0.1170 -0.3181 -0.0544 -0.0288 0.0000 0.0000 0.0000 0.0000 0.3478 -0.0193 -0.4097 0.1011 -0.0569 -0.1458 47. (0.00006) RY*( 5)Cl 2 s( 17.10%)p 3.93( 67.20%)d 0.92( 15.70%) 48. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00( 89.63%)d 0.12( 10.37%) 49. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 50. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 51. (0.00000) RY*( 9)Cl 2 s( 99.07%)p 0.01( 0.81%)d 0.00( 0.13%) 52. (0.00000) RY*(10)Cl 2 s( 35.82%)p 1.46( 52.36%)d 0.33( 11.83%) 53. (0.00000) RY*(11)Cl 2 s( 0.73%)p99.99( 99.19%)d 0.11( 0.08%) 54. (0.00000) RY*(12)Cl 2 s( 0.09%)p99.99( 99.83%)d 0.96( 0.08%) 55. (0.00000) RY*(13)Cl 2 s( 7.05%)p 8.78( 61.90%)d 4.40( 31.05%) 56. (0.00000) RY*(14)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 57. (0.00000) RY*(15)Cl 2 s( 0.74%)p99.99( 99.00%)d 0.34( 0.25%) 58. (0.00000) RY*(16)Cl 2 s( 0.13%)p99.99( 99.78%)d 0.71( 0.09%) 59. (0.00000) RY*(17)Cl 2 s( 18.43%)p 3.40( 62.71%)d 1.02( 18.86%) 60. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 61. (0.00000) RY*(19)Cl 2 s( 0.00%)p 1.00( 3.41%)d28.33( 96.59%) 62. (0.00000) RY*(20)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 63. (0.00000) RY*(21)Cl 2 s( 0.00%)p 1.00( 69.45%)d 0.44( 30.55%) 64. (0.00000) RY*(22)Cl 2 s( 0.02%)p 4.07( 0.07%)d99.99( 99.91%) 65. (0.00000) RY*(23)Cl 2 s( 21.71%)p 1.94( 42.21%)d 1.66( 36.08%) 66. (0.00000) RY*(24)Cl 2 s( 0.28%)p 8.19( 2.33%)d99.99( 97.38%) 67. (0.00000) RY*(25)Cl 2 s( 10.13%)p 0.10( 1.04%)d 8.77( 88.83%) 68. (0.00000) RY*(26)Cl 2 s( 0.94%)p 1.22( 1.15%)d99.99( 97.92%) 69. (0.00704) RY*( 1)Cl 3 s( 22.17%)p 1.64( 36.46%)d 1.87( 41.37%) 0.0000 -0.0000 0.0009 0.4293 -0.1931 -0.0107 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.1219 -0.0166 -0.0320 0.0174 -0.0000 0.0134 -0.5831 0.0889 -0.0042 0.0059 -0.0000 -0.0000 -0.0000 -0.0000 0.4291 0.0061 0.1333 -0.0207 0.4597 0.0004 70. (0.00271) RY*( 2)Cl 3 s( 12.80%)p 4.65( 59.51%)d 2.16( 27.70%) 0.0000 0.0000 0.0166 0.1214 0.3354 -0.0215 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0603 0.7224 -0.1629 0.0388 0.0169 0.0000 0.0465 0.1545 0.1099 0.0549 0.0128 -0.0000 -0.0000 -0.0000 -0.0000 -0.2678 -0.0053 0.4329 -0.0338 0.1283 -0.0136 71. (0.00098) RY*( 3)Cl 3 s( 0.00%)p 1.00( 37.52%)d 1.67( 62.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0228 -0.4872 0.3691 0.0319 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7335 -0.0598 0.2885 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. (0.00069) RY*( 4)Cl 3 s( 52.40%)p 0.29( 15.21%)d 0.62( 32.39%) 0.0000 0.0000 0.0070 0.7204 -0.0654 -0.0255 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0367 0.0208 -0.1742 -0.0076 0.0132 -0.0000 0.0327 0.1170 -0.3181 -0.0544 -0.0288 0.0000 0.0000 0.0000 0.0000 -0.3478 0.0193 -0.4097 0.1011 -0.0569 -0.1458 73. (0.00006) RY*( 5)Cl 3 s( 17.10%)p 3.93( 67.20%)d 0.92( 15.70%) 74. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 1.00( 89.63%)d 0.12( 10.37%) 75. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 76. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 77. (0.00000) RY*( 9)Cl 3 s( 1.09%)p46.75( 51.06%)d43.80( 47.84%) 78. (0.00000) RY*(10)Cl 3 s( 64.38%)p 0.46( 29.47%)d 0.10( 6.15%) 79. (0.00000) RY*(11)Cl 3 s( 0.69%)p99.99( 99.17%)d 0.21( 0.14%) 80. (0.00000) RY*(12)Cl 3 s( 0.09%)p99.99( 99.80%)d 1.21( 0.11%) 81. (0.00000) RY*(13)Cl 3 s( 98.94%)p 0.01( 0.97%)d 0.00( 0.09%) 82. (0.00000) RY*(14)Cl 3 s( 5.62%)p14.51( 81.53%)d 2.29( 12.86%) 83. (0.00000) RY*(15)Cl 3 s( 0.78%)p99.99( 98.64%)d 0.75( 0.59%) 84. (0.00000) RY*(16)Cl 3 s( 0.13%)p99.99( 99.78%)d 0.72( 0.09%) 85. (0.00000) RY*(17)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 86. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 87. (0.00000) RY*(19)Cl 3 s( 0.00%)p 1.00( 3.45%)d28.03( 96.55%) 88. (0.00000) RY*(20)Cl 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 89. (0.00000) RY*(21)Cl 3 s( 0.00%)p 1.00( 69.44%)d 0.44( 30.56%) 90. (0.00000) RY*(22)Cl 3 s( 0.02%)p 3.85( 0.07%)d99.99( 99.91%) 91. (0.00000) RY*(23)Cl 3 s( 18.17%)p 2.06( 37.45%)d 2.44( 44.38%) 92. (0.00000) RY*(24)Cl 3 s( 0.12%)p35.93( 4.41%)d99.99( 95.47%) 93. (0.00001) RY*(25)Cl 3 s( 4.59%)p 3.81( 17.51%)d16.97( 77.90%) 94. (0.00000) RY*(26)Cl 3 s( 0.50%)p 5.08( 2.54%)d99.99( 96.95%) 95. (0.04038) BD*( 1) C 1 -Cl 2 ( 60.26%) 0.7763* C 1 s( 14.10%)p 6.02( 84.95%)d 0.07( 0.95%) 0.0001 0.3687 -0.0711 -0.0015 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7005 -0.0640 -0.0018 -0.0002 -0.5956 0.0015 0.0065 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0717 -0.0097 -0.0397 -0.0048 0.0512 -0.0053 ( 39.74%) -0.6304*Cl 2 s( 17.94%)p 4.56( 81.72%)d 0.02( 0.34%) 0.0000 0.0000 0.4185 -0.0650 -0.0072 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.7510 0.0470 0.0116 -0.0007 0.0000 0.0000 0.5002 -0.0255 -0.0048 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0444 -0.0027 -0.0365 -0.0026 -0.0083 -0.0011 96. (0.23870) BD*( 1) C 1 -Cl 3 ( 86.17%) 0.9283* C 1 s( 0.00%)p 1.00( 98.32%)d 0.02( 1.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9907 0.0394 -0.0008 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0646 -0.0034 -0.1123 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 13.83%) -0.3719*Cl 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0094 0.0058 -0.0007 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0275 -0.0035 0.0168 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. (0.04038) BD*( 2) C 1 -Cl 3 ( 60.26%) 0.7763* C 1 s( 14.10%)p 6.02( 84.95%)d 0.07( 0.95%) -0.0001 -0.3687 0.0711 0.0015 0.0002 0.0000 0.0000 0.0000 0.0000 0.7005 -0.0640 -0.0018 -0.0002 0.5956 -0.0015 -0.0065 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0717 -0.0097 0.0397 0.0048 -0.0512 0.0053 ( 39.74%) -0.6304*Cl 3 s( 17.94%)p 4.56( 81.72%)d 0.02( 0.34%) -0.0000 -0.0000 -0.4185 0.0650 0.0072 0.0006 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.7510 0.0470 0.0116 -0.0007 0.0000 -0.0000 -0.5002 0.0255 0.0048 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0444 -0.0027 0.0365 0.0026 0.0083 0.0011 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 -Cl 2 125.2 90.0 132.8 90.0 7.6 55.9 270.0 1.0 2. BD ( 1) C 1 -Cl 3 125.2 270.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 2) C 1 -Cl 3 125.2 270.0 132.8 270.0 7.6 55.9 90.0 1.0 15. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 2)Cl 2 -- -- 39.2 90.0 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 39.2 270.0 -- -- -- -- 96. BD*( 1) C 1 -Cl 3 125.2 270.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 -Cl 2 / 69. RY*( 1)Cl 3 1.12 1.28 0.034 1. BD ( 1) C 1 -Cl 2 / 70. RY*( 2)Cl 3 0.53 1.36 0.024 1. BD ( 1) C 1 -Cl 2 / 97. BD*( 2) C 1 -Cl 3 0.51 0.85 0.019 2. BD ( 1) C 1 -Cl 3 / 45. RY*( 3)Cl 2 0.60 1.00 0.022 3. BD ( 2) C 1 -Cl 3 / 43. RY*( 1)Cl 2 1.12 1.28 0.034 3. BD ( 2) C 1 -Cl 3 / 44. RY*( 2)Cl 2 0.53 1.36 0.024 3. BD ( 2) C 1 -Cl 3 / 95. BD*( 1) C 1 -Cl 2 0.51 0.85 0.019 6. CR ( 2)Cl 2 / 21. RY*( 1) C 1 3.39 10.92 0.172 6. CR ( 2)Cl 2 / 24. RY*( 4) C 1 0.83 11.13 0.086 11. CR ( 2)Cl 3 / 21. RY*( 1) C 1 3.39 10.92 0.172 11. CR ( 2)Cl 3 / 24. RY*( 4) C 1 0.83 11.13 0.086 15. LP ( 1) C 1 / 43. RY*( 1)Cl 2 2.32 0.99 0.043 15. LP ( 1) C 1 / 46. RY*( 4)Cl 2 0.56 0.90 0.020 15. LP ( 1) C 1 / 69. RY*( 1)Cl 3 2.32 0.99 0.043 15. LP ( 1) C 1 / 72. RY*( 4)Cl 3 0.56 0.90 0.020 16. LP ( 1)Cl 2 / 21. RY*( 1) C 1 3.84 1.34 0.064 16. LP ( 1)Cl 2 / 22. RY*( 2) C 1 0.65 1.51 0.028 16. LP ( 1)Cl 2 / 24. RY*( 4) C 1 1.13 1.55 0.037 17. LP ( 2)Cl 2 / 21. RY*( 1) C 1 1.19 0.78 0.027 17. LP ( 2)Cl 2 / 97. BD*( 2) C 1 -Cl 3 9.35 0.50 0.061 18. LP ( 3)Cl 2 / 23. RY*( 3) C 1 1.37 1.07 0.036 18. LP ( 3)Cl 2 / 45. RY*( 3)Cl 2 0.95 0.96 0.029 18. LP ( 3)Cl 2 / 96. BD*( 1) C 1 -Cl 3 42.27 0.21 0.085 19. LP ( 1)Cl 3 / 21. RY*( 1) C 1 3.84 1.34 0.064 19. LP ( 1)Cl 3 / 22. RY*( 2) C 1 0.65 1.51 0.028 19. LP ( 1)Cl 3 / 24. RY*( 4) C 1 1.13 1.55 0.037 20. LP ( 2)Cl 3 / 21. RY*( 1) C 1 1.19 0.78 0.027 20. LP ( 2)Cl 3 / 95. BD*( 1) C 1 -Cl 2 9.35 0.50 0.061 96. BD*( 1) C 1 -Cl 3 / 23. RY*( 3) C 1 0.72 0.86 0.064 96. BD*( 1) C 1 -Cl 3 / 45. RY*( 3)Cl 2 0.74 0.74 0.061 96. BD*( 1) C 1 -Cl 3 / 71. RY*( 3)Cl 3 1.53 0.74 0.087 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CCl2) 1. BD ( 1) C 1 -Cl 2 1.99345 -0.74187 69(v),70(v),97(g) 2. BD ( 1) C 1 -Cl 3 1.99904 -0.39932 45(v) 3. BD ( 2) C 1 -Cl 3 1.99345 -0.74187 43(v),44(v),95(g) 4. CR ( 1) C 1 1.99979 -10.27587 5. CR ( 1)Cl 2 2.00000 -100.26553 6. CR ( 2)Cl 2 1.99961 -10.52812 21(v),24(v) 7. CR ( 3)Cl 2 1.99998 -7.26968 8. CR ( 4)Cl 2 1.99993 -7.27159 9. CR ( 5)Cl 2 1.99995 -7.26831 10. CR ( 1)Cl 3 2.00000 -100.26553 11. CR ( 2)Cl 3 1.99961 -10.52812 21(v),24(v) 12. CR ( 3)Cl 3 1.99998 -7.26968 13. CR ( 4)Cl 3 1.99993 -7.27159 14. CR ( 5)Cl 3 1.99995 -7.26831 15. LP ( 1) C 1 1.98993 -0.44820 43(v),69(v),46(v),72(v) 16. LP ( 1)Cl 2 1.99555 -0.95124 21(v),24(v),22(v) 17. LP ( 2)Cl 2 1.95689 -0.39213 97(v),21(v) 18. LP ( 3)Cl 2 1.75565 -0.35854 96(v),23(v),45(g) 19. LP ( 1)Cl 3 1.99555 -0.95124 21(v),24(v),22(v) 20. LP ( 2)Cl 3 1.95689 -0.39213 95(v),21(v) 21. RY*( 1) C 1 0.00860 0.39142 22. RY*( 2) C 1 0.00562 0.56033 23. RY*( 3) C 1 0.00470 0.71139 24. RY*( 4) C 1 0.00244 0.60272 25. RY*( 5) C 1 0.00091 1.15592 26. RY*( 6) C 1 0.00007 0.45166 27. RY*( 7) C 1 0.00005 0.50587 28. RY*( 8) C 1 0.00003 1.98113 29. RY*( 9) C 1 0.00001 0.40463 30. RY*( 10) C 1 0.00000 1.32692 31. RY*( 11) C 1 0.00000 1.35409 32. RY*( 12) C 1 0.00000 0.75812 33. RY*( 13) C 1 0.00000 1.55831 34. RY*( 14) C 1 0.00000 3.14988 35. RY*( 15) C 1 0.00000 0.67580 36. RY*( 16) C 1 0.00000 3.17783 37. RY*( 17) C 1 0.00000 22.95370 38. RY*( 18) C 1 0.00000 3.16320 39. RY*( 19) C 1 0.00000 2.96425 40. RY*( 20) C 1 0.00000 3.06581 41. RY*( 21) C 1 0.00000 0.75953 42. RY*( 22) C 1 0.00000 3.21208 43. RY*( 1)Cl 2 0.00704 0.53962 44. RY*( 2)Cl 2 0.00271 0.62233 45. RY*( 3)Cl 2 0.00096 0.59667 46. RY*( 4)Cl 2 0.00069 0.45256 47. RY*( 5)Cl 2 0.00006 1.20263 48. RY*( 6)Cl 2 0.00000 0.52025 49. RY*( 7)Cl 2 0.00000 5.19439 50. RY*( 8)Cl 2 0.00000 22.41844 51. RY*( 9)Cl 2 0.00000 17.21555 52. RY*( 10)Cl 2 0.00000 1.08566 53. RY*( 11)Cl 2 0.00000 5.78727 54. RY*( 12)Cl 2 0.00000 22.25583 55. RY*( 13)Cl 2 0.00000 0.55379 56. RY*( 14)Cl 2 0.00000 207.05358 57. RY*( 15)Cl 2 0.00000 5.52153 58. RY*( 16)Cl 2 0.00000 22.28211 59. RY*( 17)Cl 2 0.00000 1.05558 60. RY*( 18)Cl 2 0.00000 2.30815 61. RY*( 19)Cl 2 0.00000 0.65760 62. RY*( 20)Cl 2 0.00000 2.19684 63. RY*( 21)Cl 2 0.00000 0.50253 64. RY*( 22)Cl 2 0.00000 2.54591 65. RY*( 23)Cl 2 0.00000 0.65914 66. RY*( 24)Cl 2 0.00000 2.48059 67. RY*( 25)Cl 2 0.00000 0.74700 68. RY*( 26)Cl 2 0.00000 2.28452 69. RY*( 1)Cl 3 0.00704 0.53962 70. RY*( 2)Cl 3 0.00271 0.62233 71. RY*( 3)Cl 3 0.00098 0.59648 72. RY*( 4)Cl 3 0.00069 0.45256 73. RY*( 5)Cl 3 0.00006 1.20263 74. RY*( 6)Cl 3 0.00000 0.52024 75. RY*( 7)Cl 3 0.00000 5.19423 76. RY*( 8)Cl 3 0.00000 22.41843 77. RY*( 9)Cl 3 0.00000 0.69763 78. RY*( 10)Cl 3 0.00000 0.96041 79. RY*( 11)Cl 3 0.00000 5.83352 80. RY*( 12)Cl 3 0.00000 22.23746 81. RY*( 13)Cl 3 0.00000 17.19729 82. RY*( 14)Cl 3 0.00000 0.65490 83. RY*( 15)Cl 3 0.00000 5.54474 84. RY*( 16)Cl 3 0.00000 22.27814 85. RY*( 17)Cl 3 0.00000 207.05389 86. RY*( 18)Cl 3 0.00000 2.30239 87. RY*( 19)Cl 3 0.00000 0.66354 88. RY*( 20)Cl 3 0.00000 2.19683 89. RY*( 21)Cl 3 0.00000 0.50257 90. RY*( 22)Cl 3 0.00000 2.54436 91. RY*( 23)Cl 3 0.00000 1.02422 92. RY*( 24)Cl 3 0.00000 2.38086 93. RY*( 25)Cl 3 0.00001 0.80218 94. RY*( 26)Cl 3 0.00000 2.31844 95. BD*( 1) C 1 -Cl 2 0.04038 0.10731 96. BD*( 1) C 1 -Cl 3 0.23870 -0.14639 71(g),45(v),23(g) 97. BD*( 2) C 1 -Cl 3 0.04038 0.10731 ------------------------------- Total Lewis 39.63515 ( 99.0879%) Valence non-Lewis 0.31945 ( 0.7986%) Rydberg non-Lewis 0.04540 ( 0.1135%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\SP\RB3LYP\6-311+G(2d,p)\C1Cl2\ESSELMAN\20-Aug-202 5\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\CCl2 dichlo rocarbene\\0,1\C\Cl,1,1.735543193\Cl,1,1.735543193,2,109.6475189\\Vers ion=ES64L-G16RevC.01\State=1-A1\HF=-958.4606109\RMSD=2.734e-09\Dipole= 0.3610021,0.,0.2544348\Quadrupole=-0.829654,0.5243716,0.3052823,0.,-1. 589463,0.\PG=C02V [C2(C1),SGV(Cl2)]\\@ The archive entry for this job was punched. GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 1 minutes 15.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 20 20:15:06 2025.