Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/298329/Gau-30178.inp" -scrdir="/scratch/webmo-13362/298329/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30179. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Sep-2018 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ----- NH2Cl ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N Cl 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.77552 B2 1.01909 B3 1.01909 A1 103.53518 A2 103.53518 D1 -110.34375 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.775520 3 1 0 0.990785 0.000000 -0.238510 4 1 0 -0.344448 0.928984 -0.238510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 Cl 1.775520 0.000000 3 H 1.019089 2.244543 0.000000 4 H 1.019089 2.244543 1.626610 0.000000 Stoichiometry ClH2N Framework group CS[SG(ClN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.043527 1.142570 0.000000 2 17 0 0.043527 -0.632950 0.000000 3 1 0 -0.522327 1.381080 0.813305 4 1 0 -0.522327 1.381080 -0.813305 --------------------------------------------------------------------- Rotational constants (GHZ): 269.3662645 13.8329947 13.5400678 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 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 54 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.0777728631 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 74 RedAO= T EigKep= 1.80D-03 NBF= 50 24 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5857870. 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) = -516.163797691 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.57032 -14.37449 -9.48216 -7.24913 -7.23616 Alpha occ. eigenvalues -- -7.23571 -0.94422 -0.76834 -0.52473 -0.46353 Alpha occ. eigenvalues -- -0.37891 -0.32045 -0.27411 Alpha virt. eigenvalues -- -0.05441 0.01118 0.05819 0.06351 0.07643 Alpha virt. eigenvalues -- 0.09342 0.11209 0.12603 0.13531 0.17338 Alpha virt. eigenvalues -- 0.24618 0.38751 0.40635 0.42885 0.45181 Alpha virt. eigenvalues -- 0.45869 0.46375 0.46982 0.52713 0.56921 Alpha virt. eigenvalues -- 0.65902 0.70373 0.71140 0.77094 0.95717 Alpha virt. eigenvalues -- 1.02596 1.04783 1.10978 1.22199 1.39686 Alpha virt. eigenvalues -- 1.58779 1.61588 1.83792 1.87568 2.14166 Alpha virt. eigenvalues -- 2.26361 2.27503 2.34286 2.35067 2.36260 Alpha virt. eigenvalues -- 2.43145 2.46103 2.49117 2.50555 2.56353 Alpha virt. eigenvalues -- 2.62584 2.87590 3.89117 4.17013 4.52668 Alpha virt. eigenvalues -- 4.80154 4.83125 4.86859 5.10056 5.12482 Alpha virt. eigenvalues -- 9.62134 25.79345 25.81858 26.70088 35.49636 Alpha virt. eigenvalues -- 215.58699 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.57032 -14.37449 -9.48216 -7.24913 -7.23616 1 1 N 1S 0.00000 0.55740 0.00000 -0.00002 0.00000 2 2S 0.00000 0.46585 -0.00003 -0.00005 0.00000 3 2PX 0.00000 -0.00134 0.00001 0.00000 0.00000 4 2PY -0.00001 -0.00108 -0.00017 -0.00009 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 3S 0.00000 0.01524 -0.00009 0.00027 0.00000 7 3PX 0.00000 -0.00109 0.00000 0.00001 0.00000 8 3PY -0.00001 0.00086 -0.00010 -0.00008 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 10 4S 0.00021 -0.00695 0.00414 -0.00045 0.00000 11 4PX -0.00010 -0.00139 -0.00184 0.00001 0.00000 12 4PY -0.00001 0.00315 -0.00053 0.00042 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00006 14 5S 0.00094 0.00605 0.01852 0.00013 0.00000 15 5PX -0.00013 0.00070 -0.00255 -0.00002 0.00000 16 5PY -0.00028 -0.00230 -0.00540 -0.00007 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 18 6D 0 -0.00001 0.00011 -0.00015 -0.00005 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00002 21 6D+2 -0.00001 -0.00013 -0.00015 -0.00008 0.00000 22 6D-2 0.00000 -0.00010 0.00005 0.00001 0.00000 23 7D 0 0.00004 0.00124 0.00067 0.00012 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00001 25 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00002 26 7D+2 0.00004 0.00135 0.00061 0.00022 0.00000 27 7D-2 -0.00002 -0.00052 -0.00037 -0.00003 0.00000 28 2 Cl 1S 0.41161 0.00000 -0.12181 0.00082 0.00000 29 2S 0.65408 0.00000 -0.32696 0.00223 0.00000 30 3S 0.01498 0.00002 0.49750 -0.00362 0.00000 31 4S -0.00393 -0.00005 0.61100 -0.00403 0.00000 32 5S 0.00142 -0.00054 0.05740 -0.00010 0.00000 33 6S -0.00093 0.00272 -0.02164 0.00048 0.00000 34 7S -0.00030 -0.00454 -0.00559 -0.00012 0.00000 35 7PX 0.00002 -0.00020 0.00038 0.00000 0.00000 36 7PY -0.00006 -0.00263 -0.00133 -0.00004 0.00000 37 7PZ 0.00000 0.00000 0.00000 0.00000 0.00014 38 8PX 0.00000 -0.00001 -0.00027 -0.01672 0.00000 39 8PY 0.00009 0.00003 0.00516 0.80435 0.00000 40 8PZ 0.00000 0.00000 0.00000 0.00000 0.80497 41 9PX 0.00000 0.00000 0.00010 0.00566 0.00000 42 9PY 0.00002 0.00001 -0.00179 -0.27246 0.00000 43 9PZ 0.00000 0.00000 0.00000 0.00000 -0.27281 44 10PX 0.00000 0.00001 -0.00007 -0.00111 0.00000 45 10PY -0.00009 -0.00037 0.00067 0.05322 0.00000 46 10PZ 0.00000 0.00000 0.00000 0.00000 0.05193 47 11PX 0.00000 0.00001 0.00005 0.00000 0.00000 48 11PY 0.00010 0.00173 0.00066 -0.00076 0.00000 49 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00062 50 12PX 0.00002 0.00009 0.00027 0.00001 0.00000 51 12PY -0.00029 0.00154 -0.00522 0.00020 0.00000 52 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00018 53 13D 0 -0.00001 0.00001 -0.00058 -0.00042 0.00000 54 13D+1 0.00000 0.00000 0.00000 0.00000 -0.00004 55 13D-1 0.00000 0.00000 0.00000 0.00000 0.00080 56 13D+2 -0.00002 0.00001 -0.00103 -0.00072 0.00000 57 13D-2 0.00000 0.00000 -0.00007 -0.00005 0.00000 58 14D 0 0.00002 -0.00053 0.00057 -0.00004 0.00000 59 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 14D-1 0.00000 0.00000 0.00000 0.00000 -0.00018 61 14D+2 0.00003 -0.00090 0.00086 -0.00007 0.00000 62 14D-2 0.00001 0.00001 0.00014 -0.00001 0.00000 63 3 H 1S -0.00002 -0.00012 -0.00028 -0.00005 -0.00001 64 2S -0.00005 -0.00269 -0.00095 0.00008 0.00003 65 3S -0.00026 0.00095 -0.00510 -0.00006 -0.00002 66 4PX 0.00000 -0.00098 -0.00004 0.00001 0.00001 67 4PY 0.00000 0.00024 -0.00011 -0.00005 -0.00002 68 4PZ 0.00002 0.00155 0.00035 0.00000 -0.00002 69 4 H 1S -0.00002 -0.00012 -0.00028 -0.00005 0.00001 70 2S -0.00005 -0.00269 -0.00095 0.00008 -0.00003 71 3S -0.00026 0.00095 -0.00510 -0.00006 0.00002 72 4PX 0.00000 -0.00098 -0.00004 0.00001 -0.00001 73 4PY 0.00000 0.00024 -0.00011 -0.00005 0.00002 74 4PZ -0.00002 -0.00155 -0.00035 0.00000 -0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -7.23571 -0.94422 -0.76834 -0.52473 -0.46353 1 1 N 1S 0.00000 -0.09326 0.06258 0.00000 -0.01112 2 2S 0.00000 -0.14656 0.09901 0.00000 -0.01787 3 2PX 0.00001 -0.03676 0.04584 0.00000 0.09829 4 2PY 0.00000 -0.02487 -0.05100 0.00000 -0.15664 5 2PZ 0.00000 0.00000 0.00000 0.22098 0.00000 6 3S 0.00001 0.40613 -0.28202 0.00000 0.05051 7 3PX 0.00000 -0.05259 0.06662 0.00000 0.14162 8 3PY 0.00000 -0.05041 -0.07268 0.00000 -0.24074 9 3PZ 0.00000 0.00000 0.00000 0.31424 0.00000 10 4S 0.00004 0.25664 -0.21933 0.00000 0.10875 11 4PX 0.00008 -0.01019 0.03611 0.00000 0.11083 12 4PY -0.00003 -0.03133 -0.03343 0.00000 -0.19983 13 4PZ 0.00000 0.00000 0.00000 0.20340 0.00000 14 5S -0.00010 -0.07518 -0.09459 0.00000 -0.13469 15 5PX -0.00001 -0.00092 0.01795 0.00000 0.02686 16 5PY 0.00001 0.03472 0.01740 0.00000 0.03376 17 5PZ 0.00000 0.00000 0.00000 0.00331 0.00000 18 6D 0 0.00000 0.00127 -0.00426 0.00000 -0.00397 19 6D+1 0.00000 0.00000 0.00000 -0.01351 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00218 0.00000 21 6D+2 0.00000 -0.00118 -0.00461 0.00000 -0.00704 22 6D-2 -0.00001 -0.00113 0.00214 0.00000 0.00304 23 7D 0 0.00001 -0.01020 -0.00455 0.00000 -0.00873 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0.00000 0.00000 0.00001 66 4PX -0.00008 -0.00006 0.00000 0.00000 0.00000 67 4PY 0.00049 0.00002 0.00000 0.00000 0.00000 68 4PZ -0.00007 0.00009 0.00000 0.00000 0.00000 69 4 H 1S -0.00183 -0.00142 0.00000 0.00000 0.00000 70 2S -0.00521 -0.00692 0.00000 0.00000 0.00003 71 3S -0.00287 -0.00471 0.00000 0.00000 0.00001 72 4PX -0.00008 -0.00006 0.00000 0.00000 0.00000 73 4PY 0.00049 0.00002 0.00000 0.00000 0.00000 74 4PZ -0.00007 0.00009 0.00000 0.00000 0.00000 56 57 58 59 60 56 13D+2 0.00119 57 13D-2 0.00000 0.00069 58 14D 0 0.00000 0.00000 0.00099 59 14D+1 0.00000 0.00000 0.00000 0.00004 60 14D-1 0.00000 0.00000 0.00000 0.00000 0.00158 61 14D+2 0.00088 0.00000 0.00000 0.00000 0.00000 62 14D-2 0.00000 0.00072 0.00000 0.00000 0.00000 63 3 H 1S 0.00000 0.00000 0.00000 0.00001 0.00017 64 2S -0.00001 0.00002 -0.00004 0.00002 0.00080 65 3S -0.00001 -0.00001 -0.00003 0.00001 0.00022 66 4PX 0.00000 0.00000 0.00000 0.00000 0.00002 67 4PY 0.00000 0.00000 0.00002 0.00000 0.00003 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 4 H 1S 0.00000 0.00000 0.00000 0.00001 0.00017 70 2S -0.00001 0.00002 -0.00004 0.00002 0.00080 71 3S -0.00001 -0.00001 -0.00003 0.00001 0.00022 72 4PX 0.00000 0.00000 0.00000 0.00000 0.00002 73 4PY 0.00000 0.00000 0.00002 0.00000 0.00003 74 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 14D+2 0.00318 62 14D-2 0.00000 0.00361 63 3 H 1S -0.00001 0.00009 0.08247 64 2S -0.00013 0.00051 0.07659 0.14588 65 3S -0.00004 -0.00011 0.00709 0.02204 0.01665 66 4PX 0.00001 0.00001 0.00000 0.00000 0.00000 67 4PY 0.00006 0.00004 0.00000 0.00000 0.00000 68 4PZ 0.00001 0.00003 0.00000 0.00000 0.00000 69 4 H 1S -0.00001 0.00009 -0.00003 -0.00120 -0.00389 70 2S -0.00013 0.00051 -0.00120 -0.00673 -0.01307 71 3S -0.00004 -0.00011 -0.00389 -0.01307 -0.00363 72 4PX 0.00001 0.00001 0.00000 0.00000 0.00000 73 4PY 0.00006 0.00004 0.00000 0.00000 0.00000 74 4PZ 0.00001 0.00003 0.00011 0.00056 -0.00038 66 67 68 69 70 66 4PX 0.00132 67 4PY 0.00000 0.00051 68 4PZ 0.00000 0.00000 0.00176 69 4 H 1S 0.00000 0.00000 0.00011 0.08247 70 2S 0.00000 0.00000 0.00056 0.07659 0.14588 71 3S 0.00000 0.00000 -0.00038 0.00709 0.02204 72 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 74 4PZ 0.00000 0.00000 0.00019 0.00000 0.00000 71 72 73 74 71 3S 0.01665 72 4PX 0.00000 0.00132 73 4PY 0.00000 0.00000 0.00051 74 4PZ 0.00000 0.00000 0.00000 0.00176 Gross orbital populations: 1 1 1 N 1S 1.09493 2 2S 0.89618 3 2PX 0.32256 4 2PY 0.18172 5 2PZ 0.25507 6 3S 0.91496 7 3PX 0.67429 8 3PY 0.44150 9 3PZ 0.56062 10 4S 0.71683 11 4PX 0.56594 12 4PY 0.34759 13 4PZ 0.34719 14 5S -0.09682 15 5PX 0.09450 16 5PY -0.02582 17 5PZ -0.00298 18 6D 0 0.00061 19 6D+1 0.00266 20 6D-1 0.00046 21 6D+2 0.00115 22 6D-2 0.00049 23 7D 0 0.00428 24 7D+1 0.01088 25 7D-1 0.00936 26 7D+2 0.01577 27 7D-2 0.01114 28 2 Cl 1S 0.77731 29 2S 1.18766 30 3S 0.89267 31 4S 1.09136 32 5S 1.03190 33 6S 1.00110 34 7S 0.07159 35 7PX -0.02238 36 7PY 0.01633 37 7PZ -0.01661 38 8PX 1.54180 39 8PY 1.55603 40 8PZ 1.54212 41 9PX 0.43173 42 9PY 0.40536 43 9PZ 0.43115 44 10PX 0.41265 45 10PY 0.26249 46 10PZ 0.40904 47 11PX 1.08933 48 11PY 0.64395 49 11PZ 1.08315 50 12PX 0.53135 51 12PY 0.15847 52 12PZ 0.53837 53 13D 0 0.00122 54 13D+1 0.00001 55 13D-1 0.00102 56 13D+2 0.00369 57 13D-2 0.00228 58 14D 0 0.00629 59 14D+1 0.00013 60 14D-1 0.01097 61 14D+2 0.01961 62 14D-2 0.02145 63 3 H 1S 0.27576 64 2S 0.41841 65 3S 0.02347 66 4PX 0.01618 67 4PY 0.00777 68 4PZ 0.01859 69 4 H 1S 0.27576 70 2S 0.41841 71 3S 0.02347 72 4PX 0.01618 73 4PY 0.00777 74 4PZ 0.01859 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.578320 0.009121 0.378807 0.378807 2 Cl 0.009121 17.190902 -0.032718 -0.032718 3 H 0.378807 -0.032718 0.460018 -0.045927 4 H 0.378807 -0.032718 -0.045927 0.460018 Mulliken charges: 1 1 N -0.345055 2 Cl -0.134586 3 H 0.239821 4 H 0.239821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.134586 2 Cl -0.134586 Electronic spatial extent (au): = 119.2554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6922 Y= 1.2059 Z= 0.0000 Tot= 2.0779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3898 YY= -17.7252 ZZ= -18.1652 XY= -2.9130 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6298 YY= 1.0349 ZZ= 0.5949 XY= -2.9130 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4721 YYY= -0.8790 ZZZ= 0.0000 XYY= -4.3163 XXY= 0.3085 XXZ= 0.0000 XZZ= -1.4953 YZZ= 3.1950 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.4907 YYYY= -102.1036 ZZZZ= -24.4051 XXXY= 0.8060 XXXZ= 0.0000 YYYX= -4.9470 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.6234 XXZZ= -8.0832 YYZZ= -19.5159 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.1022 N-N= 5.107777286312D+01 E-N=-1.327098659784D+03 KE= 5.148543757587D+02 Symmetry A' KE= 4.661831602161D+02 Symmetry A" KE= 4.867121554253D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.570324 137.006143 2 O -14.374494 22.056388 3 O -9.482162 21.500147 4 O -7.249129 20.533035 5 O -7.236163 20.554483 6 O -7.235706 20.555355 7 O -0.944219 2.212419 8 O -0.768338 2.940426 9 O -0.524731 1.391546 10 O -0.463531 2.080847 11 O -0.378907 1.951201 12 O -0.320446 2.389579 13 O -0.274114 2.255621 14 V -0.054405 2.028042 15 V 0.011184 0.787844 16 V 0.058187 0.442095 17 V 0.063507 0.631187 18 V 0.076432 0.511493 19 V 0.093416 0.310350 20 V 0.112091 0.528626 21 V 0.126034 0.459167 22 V 0.135313 0.519687 23 V 0.173382 0.734053 24 V 0.246180 0.568336 25 V 0.387510 1.339602 26 V 0.406355 1.506051 27 V 0.428847 1.575091 28 V 0.451812 1.622606 29 V 0.458695 1.631856 30 V 0.463753 1.691676 31 V 0.469817 1.639365 32 V 0.527129 1.686324 33 V 0.569209 1.513130 34 V 0.659024 2.418275 35 V 0.703728 2.225858 36 V 0.711402 1.806157 37 V 0.770943 1.990427 38 V 0.957172 2.860150 39 V 1.025957 2.926599 40 V 1.047831 2.031057 41 V 1.109778 2.294364 42 V 1.221986 2.429733 43 V 1.396864 2.124416 44 V 1.587785 2.291793 45 V 1.615877 3.394305 46 V 1.837919 3.062600 47 V 1.875681 3.118651 48 V 2.141663 3.244468 49 V 2.263611 8.152551 50 V 2.275031 7.954111 51 V 2.342857 5.463406 52 V 2.350670 5.737898 53 V 2.362605 5.394094 54 V 2.431446 5.170163 55 V 2.461034 5.496672 56 V 2.491173 5.821704 57 V 2.505549 5.016220 58 V 2.563531 4.009446 59 V 2.625844 5.448507 60 V 2.875901 5.802895 61 V 3.891175 9.002914 62 V 4.170133 9.047454 63 V 4.526675 8.775629 64 V 4.801544 7.336197 65 V 4.831253 7.312423 66 V 4.868586 7.372875 67 V 5.100563 7.618296 68 V 5.124820 8.043543 69 V 9.621335 37.154613 70 V 25.793447 43.960887 71 V 25.818578 44.019255 72 V 26.700882 46.079390 73 V 35.496362 89.009734 74 V 215.586988 552.944708 Total kinetic energy from orbitals= 5.148543757587D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/298329/Gau-30179.EIn" output file "/scratch/webmo-13362/298329/Gau-30179.EOu" message file "/scratch/webmo-13362/298329/Gau-30179.EMs" fchk file "/scratch/webmo-13362/298329/Gau-30179.EFC" mat. el file "/scratch/webmo-13362/298329/Gau-30179.EUF" Writing Wrt12E file "/scratch/webmo-13362/298329/Gau-30179.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 2775 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: NH2Cl NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 1.99999 -14.37438 2 N 1 s Val( 2s) 1.58186 -0.58789 3 N 1 s Ryd( 3s) 0.00206 0.74605 4 N 1 s Ryd( 4s) 0.00006 1.43696 5 N 1 s Ryd( 5s) 0.00001 34.29543 6 N 1 px Val( 2p) 1.73331 -0.26791 7 N 1 px Ryd( 3p) 0.00564 0.44405 8 N 1 px Ryd( 4p) 0.00021 0.98287 9 N 1 px Ryd( 5p) 0.00002 3.69267 10 N 1 py Val( 2p) 1.08095 -0.25201 11 N 1 py Ryd( 3p) 0.00196 0.45346 12 N 1 py Ryd( 4p) 0.00054 0.96284 13 N 1 py Ryd( 5p) 0.00001 3.72095 14 N 1 pz Val( 2p) 1.35094 -0.23359 15 N 1 pz Ryd( 3p) 0.00174 0.45514 16 N 1 pz Ryd( 4p) 0.00025 0.95698 17 N 1 pz Ryd( 5p) 0.00001 4.22812 18 N 1 dxy Ryd( 3d) 0.00367 1.12629 19 N 1 dxy Ryd( 4d) 0.00001 4.78363 20 N 1 dxz Ryd( 3d) 0.00636 1.59089 21 N 1 dxz Ryd( 4d) 0.00005 4.96091 22 N 1 dyz Ryd( 3d) 0.00130 1.15791 23 N 1 dyz Ryd( 4d) 0.00003 4.81555 24 N 1 dx2y2 Ryd( 3d) 0.00906 1.27649 25 N 1 dx2y2 Ryd( 4d) 0.00002 4.95756 26 N 1 dz2 Ryd( 3d) 0.00194 1.29393 27 N 1 dz2 Ryd( 4d) 0.00001 4.84373 28 Cl 2 s Cor( 1s) 2.00000 -101.40856 29 Cl 2 s Cor( 2s) 1.99999 -9.64377 30 Cl 2 s Val( 3s) 1.90031 -0.75860 31 Cl 2 s Ryd( 4s) 0.00450 0.81721 32 Cl 2 s Ryd( 5s) 0.00020 3.23604 33 Cl 2 s Ryd( 6s) 0.00000 25.85716 34 Cl 2 s Ryd( 7s) 0.00000 198.80530 35 Cl 2 px Cor( 2p) 2.00000 -7.23570 36 Cl 2 px Val( 3p) 1.99424 -0.32529 37 Cl 2 px Ryd( 4p) 0.00228 0.38929 38 Cl 2 px Ryd( 5p) 0.00008 10.03548 39 Cl 2 px Ryd( 6p) 0.00000 0.36717 40 Cl 2 px Ryd( 7p) 0.00000 17.54983 41 Cl 2 py Cor( 2p) 2.00000 -7.24921 42 Cl 2 py Val( 3p) 1.03066 -0.26716 43 Cl 2 py Ryd( 4p) 0.00506 0.46789 44 Cl 2 py Ryd( 5p) 0.00006 10.42053 45 Cl 2 py Ryd( 6p) 0.00004 0.81003 46 Cl 2 py Ryd( 7p) 0.00000 15.52790 47 Cl 2 pz Cor( 2p) 2.00000 -7.23616 48 Cl 2 pz Val( 3p) 1.98775 -0.32792 49 Cl 2 pz Ryd( 4p) 0.00143 0.38629 50 Cl 2 pz Ryd( 6p) 0.00000 10.02298 51 Cl 2 pz Ryd( 5p) 0.00000 0.38165 52 Cl 2 pz Ryd( 7p) 0.00000 17.52270 53 Cl 2 dxy Ryd( 3d) 0.00459 0.67997 54 Cl 2 dxy Ryd( 4d) 0.00001 2.41870 55 Cl 2 dxz Ryd( 3d) 0.00007 0.52893 56 Cl 2 dxz Ryd( 4d) 0.00000 2.29899 57 Cl 2 dyz Ryd( 3d) 0.00194 0.69639 58 Cl 2 dyz Ryd( 4d) 0.00000 2.43020 59 Cl 2 dx2y2 Ryd( 3d) 0.00587 0.88637 60 Cl 2 dx2y2 Ryd( 4d) 0.00002 2.62775 61 Cl 2 dz2 Ryd( 3d) 0.00183 0.64746 62 Cl 2 dz2 Ryd( 4d) 0.00001 2.40377 63 H 3 s Val( 1s) 0.63619 0.06010 64 H 3 s Ryd( 2s) 0.00121 0.50026 65 H 3 s Ryd( 3s) 0.00016 2.21584 66 H 3 px Ryd( 2p) 0.00052 1.98064 67 H 3 py Ryd( 2p) 0.00016 1.81592 68 H 3 pz Ryd( 2p) 0.00030 2.27580 69 H 4 s Val( 1s) 0.63619 0.06010 70 H 4 s Ryd( 2s) 0.00121 0.50026 71 H 4 s Ryd( 3s) 0.00016 2.21584 72 H 4 px Ryd( 2p) 0.00052 1.98064 73 H 4 py Ryd( 2p) 0.00016 1.81592 74 H 4 pz Ryd( 2p) 0.00030 2.27580 Population inversion found on atom Cl 2 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 -0.78199 1.99999 5.74707 0.03494 7.78199 Cl 2 0.05908 9.99999 6.91296 0.02798 16.94092 H 3 0.36146 0.00000 0.63619 0.00235 0.63854 H 4 0.36146 0.00000 0.63619 0.00235 0.63854 ==================================================================== * Total * 0.00000 11.99998 13.93241 0.06761 26.00000 Natural Population --------------------------------------------------------- Core 11.99998 ( 99.9998% of 12) Valence 13.93241 ( 99.5172% of 14) Natural Minimal Basis 25.93239 ( 99.7400% of 26) Natural Rydberg Basis 0.06761 ( 0.2600% of 26) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.58)2p( 4.17)3p( 0.01)3d( 0.02) Cl 2 [core]3s( 1.90)3p( 5.01)3d( 0.01)4p( 0.01) H 3 1s( 0.64) H 4 1s( 0.64) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 25.96647 0.03353 6 3 0 4 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99998 (100.000% of 12) Valence Lewis 13.96649 ( 99.761% of 14) ================== ============================= Total Lewis 25.96647 ( 99.871% of 26) ----------------------------------------------------- Valence non-Lewis 0.01657 ( 0.064% of 26) Rydberg non-Lewis 0.01696 ( 0.065% of 26) ================== ============================= Total non-Lewis 0.03353 ( 0.129% of 26) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) N 1 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 2. (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 3. (1.99999) CR ( 2)Cl 2 s(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) 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 5. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 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 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 6. (2.00000) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 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 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 7. (1.99233) LP ( 1) N 1 s( 35.97%)p 1.77( 63.75%)d 0.01( 0.29%) 0.0000 0.5997 0.0072 0.0020 -0.0007 0.7666 0.0476 -0.0027 -0.0003 0.2173 0.0165 -0.0033 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0290 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0403 0.0025 0.0201 -0.0009 8. (1.99940) LP ( 1)Cl 2 s( 86.44%)p 0.16( 13.55%)d 0.00( 0.00%) 0.0000 0.0000 0.9297 0.0111 -0.0002 0.0001 0.0000 0.0000 -0.2132 0.0042 -0.0005 0.0002 0.0002 0.0000 -0.2999 -0.0104 0.0001 -0.0004 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 0.0004 0.0000 0.0000 0.0000 0.0000 0.0047 0.0019 0.0030 0.0010 9. (1.99493) LP ( 2)Cl 2 s( 4.23%)p22.66( 95.77%)d 0.00( 0.01%) 0.0000 0.0000 0.2055 -0.0035 0.0009 -0.0004 0.0000 0.0000 0.9768 -0.0168 0.0000 0.0000 -0.0001 0.0000 -0.0576 -0.0021 0.0010 0.0027 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0012 0.0044 -0.0009 10. (1.98868) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 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 0.9998 -0.0166 -0.0011 0.0002 0.0000 0.0000 0.0000 -0.0029 0.0011 0.0134 -0.0010 0.0000 0.0000 0.0000 0.0000 11. (1.99707) BD ( 1) N 1-Cl 2 ( 52.57%) 0.7250* N 1 s( 13.78%)p 6.22( 85.65%)d 0.04( 0.57%) 0.0000 0.3693 -0.0378 0.0015 -0.0003 -0.0271 -0.0286 -0.0116 -0.0037 -0.9239 0.0275 -0.0203 0.0016 0.0000 0.0000 0.0000 0.0000 0.0287 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0644 0.0028 -0.0274 -0.0008 ( 47.43%) 0.6887*Cl 2 s( 9.72%)p 9.21( 89.51%)d 0.08( 0.78%) 0.0000 0.0000 0.3045 -0.0666 -0.0001 0.0001 0.0000 0.0000 -0.0083 -0.0013 0.0020 0.0005 -0.0003 0.0000 0.9435 0.0686 0.0024 0.0002 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0114 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0764 -0.0017 -0.0424 -0.0018 12. (1.99704) BD ( 1) N 1- H 3 ( 68.37%) 0.8269* N 1 s( 25.13%)p 2.97( 74.55%)d 0.01( 0.33%) 0.0000 0.5012 0.0052 -0.0023 0.0006 -0.4509 0.0008 0.0013 0.0007 0.2105 -0.0153 -0.0019 0.0004 0.7050 -0.0246 -0.0067 0.0015 -0.0097 -0.0008 -0.0484 -0.0037 -0.0046 0.0031 0.0250 0.0007 0.0120 0.0016 ( 31.63%) 0.5624* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0031 -0.0007 0.0131 -0.0043 -0.0208 13. (1.99704) BD ( 1) N 1- H 4 ( 68.37%) 0.8269* N 1 s( 25.13%)p 2.97( 74.55%)d 0.01( 0.33%) 0.0000 0.5012 0.0052 -0.0023 0.0006 -0.4509 0.0008 0.0013 0.0007 0.2105 -0.0153 -0.0019 0.0004 -0.7050 0.0246 0.0067 -0.0015 -0.0097 -0.0008 0.0484 0.0037 0.0046 -0.0031 0.0250 0.0007 0.0120 0.0016 ( 31.63%) 0.5624* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0031 -0.0007 0.0131 -0.0043 0.0208 ---------------- non-Lewis ---------------------------------------------------- 14. (0.00190) BD*( 1) N 1-Cl 2 ( 47.43%) 0.6887* N 1 s( 13.78%)p 6.22( 85.65%)d 0.04( 0.57%) 0.0000 0.3693 -0.0378 0.0015 -0.0003 -0.0271 -0.0286 -0.0116 -0.0037 -0.9239 0.0275 -0.0203 0.0016 0.0000 0.0000 0.0000 0.0000 0.0287 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0644 0.0028 -0.0274 -0.0008 ( 52.57%) -0.7250*Cl 2 s( 9.72%)p 9.21( 89.51%)d 0.08( 0.78%) 0.0000 0.0000 0.3045 -0.0666 -0.0001 0.0001 0.0000 0.0000 -0.0083 -0.0013 0.0020 0.0005 -0.0003 0.0000 0.9435 0.0686 0.0024 0.0002 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0114 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0764 -0.0017 -0.0424 -0.0018 15. (0.00734) BD*( 1) N 1- H 3 ( 31.63%) 0.5624* N 1 s( 25.13%)p 2.97( 74.55%)d 0.01( 0.33%) 0.0000 -0.5012 -0.0052 0.0023 -0.0006 0.4509 -0.0008 -0.0013 -0.0007 -0.2105 0.0153 0.0019 -0.0004 -0.7050 0.0246 0.0067 -0.0015 0.0097 0.0008 0.0484 0.0037 0.0046 -0.0031 -0.0250 -0.0007 -0.0120 -0.0016 ( 68.37%) -0.8269* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0031 0.0007 -0.0131 0.0043 0.0208 16. (0.00734) BD*( 1) N 1- H 4 ( 31.63%) 0.5624* N 1 s( 25.13%)p 2.97( 74.55%)d 0.01( 0.33%) 0.0000 -0.5012 -0.0052 0.0023 -0.0006 0.4509 -0.0008 -0.0013 -0.0007 -0.2105 0.0153 0.0019 -0.0004 0.7050 -0.0246 -0.0067 0.0015 0.0097 0.0008 -0.0484 -0.0037 -0.0046 0.0031 -0.0250 -0.0007 -0.0120 -0.0016 ( 68.37%) -0.8269* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0031 0.0007 -0.0131 0.0043 -0.0208 17. (0.00152) RY ( 1) N 1 s( 20.52%)p 0.98( 20.17%)d 2.89( 59.32%) 0.0000 0.0045 0.4334 0.1311 0.0116 -0.0088 0.4104 -0.1799 0.0118 0.0010 -0.0180 0.0025 -0.0170 0.0000 0.0000 0.0000 0.0000 0.7669 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0629 -0.0181 0.0218 -0.0143 18. (0.00151) RY ( 2) N 1 s( 0.00%)p 1.00( 18.50%)d 4.41( 81.50%) 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 -0.0102 -0.2996 -0.3083 0.0057 0.0000 0.0000 -0.0318 -0.0882 0.8979 -0.0050 0.0000 0.0000 0.0000 0.0000 19. (0.00030) RY ( 3) N 1 s( 40.71%)p 1.03( 41.74%)d 0.43( 17.55%) 0.0000 -0.0082 0.6102 -0.1612 -0.0935 -0.0021 0.1232 0.0408 -0.0813 -0.0390 -0.3945 -0.4703 -0.1247 0.0000 0.0000 0.0000 0.0000 -0.3837 -0.0077 0.0000 0.0000 0.0000 0.0000 -0.0445 -0.0785 -0.1379 -0.0326 20. (0.00000) RY ( 4) N 1 s( 1.94%)p31.07( 60.21%)d19.53( 37.85%) 21. (0.00000) RY ( 5) N 1 s( 8.30%)p10.15( 84.25%)d 0.90( 7.45%) 22. (0.00000) RY ( 6) N 1 s( 6.82%)p11.17( 76.24%)d 2.48( 16.93%) 23. (0.00000) RY ( 7) N 1 s( 22.71%)p 2.49( 56.53%)d 0.91( 20.76%) 24. (0.00000) RY ( 8) N 1 s( 31.82%)p 1.42( 45.23%)d 0.72( 22.94%) 25. (0.00000) RY ( 9) N 1 s( 18.28%)p 3.44( 62.92%)d 1.03( 18.79%) 26. (0.00000) RY (10) N 1 s( 0.00%)p 1.00( 91.76%)d 0.09( 8.24%) 27. (0.00000) RY (11) N 1 s( 12.58%)p 5.64( 70.91%)d 1.31( 16.52%) 28. (0.00000) RY (12) N 1 s( 1.23%)p73.00( 89.42%)d 7.64( 9.35%) 29. (0.00000) RY (13) N 1 s( 23.41%)p 1.67( 39.06%)d 1.60( 37.52%) 30. (0.00000) RY (14) N 1 s( 0.22%)p13.25( 2.93%)d99.99( 96.84%) 31. (0.00000) RY (15) N 1 s( 1.22%)p11.06( 13.52%)d69.72( 85.26%) 32. (0.00000) RY (16) N 1 s( 0.33%)p 8.03( 2.68%)d99.99( 96.99%) 33. (0.00000) RY (17) N 1 s( 37.48%)p 1.28( 47.87%)d 0.39( 14.66%) 34. (0.00000) RY (18) N 1 s( 0.14%)p42.42( 5.82%)d99.99( 94.04%) 35. (0.00000) RY (19) N 1 s( 3.01%)p14.08( 42.41%)d18.12( 54.58%) 36. (0.00000) RY (20) N 1 s( 35.02%)p 0.57( 20.02%)d 1.28( 44.96%) 37. (0.00000) RY (21) N 1 s( 33.57%)p 0.21( 7.18%)d 1.77( 59.25%) 38. (0.00000) RY (22) N 1 s( 0.69%)p 3.08( 2.14%)d99.99( 97.17%) 39. (0.00687) RY ( 1)Cl 2 s( 2.11%)p13.80( 29.12%)d32.58( 68.77%) 0.0000 0.0000 0.0041 0.0208 0.1437 0.0030 0.0003 0.0000 -0.0025 -0.4796 0.1042 -0.0119 0.0001 0.0000 0.0247 -0.2080 -0.0785 0.0114 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8004 0.0254 0.0000 0.0000 0.0000 0.0000 0.1933 -0.0061 0.0948 0.0024 40. (0.00251) RY ( 2)Cl 2 s( 0.00%)p 1.00( 35.07%)d 1.85( 64.93%) 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 -0.0012 0.5908 0.0100 -0.0354 -0.0190 0.0000 0.0000 -0.1402 0.0274 0.7930 -0.0022 0.0000 0.0000 0.0000 0.0000 41. (0.00032) RY ( 3)Cl 2 s( 16.06%)p 4.62( 74.17%)d 0.61( 9.77%) 0.0000 0.0000 0.0121 -0.0306 0.3991 -0.0160 -0.0031 0.0000 0.0099 0.5622 0.0617 -0.0328 -0.0326 0.0000 0.0631 -0.5698 -0.1284 -0.2708 0.0333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 0.0681 0.0000 0.0000 0.0000 0.0000 0.2567 0.0843 0.1327 0.0454 42. (0.00000) RY ( 4)Cl 2 s( 36.43%)p 0.37( 13.30%)d 1.38( 50.27%) 43. (0.00000) RY ( 5)Cl 2 s( 5.35%)p 5.01( 26.76%)d12.70( 67.90%) 44. (0.00000) RY ( 6)Cl 2 s( 99.58%)p 0.00( 0.34%)d 0.00( 0.08%) 45. (0.00000) RY ( 7)Cl 2 s( 1.46%)p56.22( 82.23%)d11.15( 16.31%) 46. (0.00000) RY ( 8)Cl 2 s( 0.03%)p99.99( 99.32%)d19.05( 0.65%) 47. (0.00000) RY ( 9)Cl 2 s( 0.34%)p99.99( 97.04%)d 7.81( 2.62%) 48. (0.00000) RY (10)Cl 2 s( 8.91%)p 2.96( 26.37%)d 7.27( 64.72%) 49. (0.00000) RY (11)Cl 2 s( 14.24%)p 5.83( 83.02%)d 0.19( 2.74%) 50. (0.00000) RY (12)Cl 2 s( 4.80%)p18.77( 90.05%)d 1.07( 5.15%) 51. (0.00000) RY (13)Cl 2 s( 0.74%)p70.36( 51.76%)d64.58( 47.51%) 52. (0.00000) RY (14)Cl 2 s( 0.00%)p 1.00( 42.75%)d 1.34( 57.25%) 53. (0.00000) RY (15)Cl 2 s( 0.00%)p 1.00( 95.41%)d 0.05( 4.59%) 54. (0.00000) RY (16)Cl 2 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 55. (0.00000) RY (17)Cl 2 s( 0.00%)p 1.00( 96.98%)d 0.03( 3.02%) 56. (0.00000) RY (18)Cl 2 s( 72.56%)p 0.14( 10.23%)d 0.24( 17.20%) 57. (0.00000) RY (19)Cl 2 s( 25.24%)p 1.56( 39.41%)d 1.40( 35.35%) 58. (0.00000) RY (20)Cl 2 s( 0.00%)p 1.00( 27.88%)d 2.59( 72.12%) 59. (0.00000) RY (21)Cl 2 s( 0.00%)p 1.00( 1.93%)d50.79( 98.07%) 60. (0.00000) RY (22)Cl 2 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 61. (0.00000) RY (23)Cl 2 s( 79.93%)p 0.19( 14.80%)d 0.07( 5.27%) 62. (0.00000) RY (24)Cl 2 s( 27.63%)p 2.13( 58.93%)d 0.49( 13.44%) 63. (0.00000) RY (25)Cl 2 s( 2.42%)p 0.42( 1.01%)d39.94( 96.57%) 64. (0.00000) RY (26)Cl 2 s( 1.78%)p 1.86( 3.32%)d53.20( 94.90%) 65. (0.00137) RY ( 1) H 3 s( 87.22%)p 0.15( 12.78%) 0.0068 0.9334 -0.0293 -0.3342 0.1181 -0.0467 66. (0.00050) RY ( 2) H 3 s( 31.93%)p 2.13( 68.07%) -0.0070 0.1899 0.5322 0.6642 0.4850 -0.0660 67. (0.00008) RY ( 3) H 3 s( 32.15%)p 2.11( 67.85%) 68. (0.00001) RY ( 4) H 3 s( 29.10%)p 2.44( 70.90%) 69. (0.00000) RY ( 5) H 3 s( 19.66%)p 4.09( 80.34%) 70. (0.00137) RY ( 1) H 4 s( 87.22%)p 0.15( 12.78%) 0.0068 0.9334 -0.0293 -0.3342 0.1181 0.0467 71. (0.00050) RY ( 2) H 4 s( 31.93%)p 2.13( 68.07%) -0.0070 0.1899 0.5322 0.6642 0.4850 0.0660 72. (0.00008) RY ( 3) H 4 s( 32.15%)p 2.11( 67.85%) 73. (0.00001) RY ( 4) H 4 s( 29.10%)p 2.44( 70.90%) 74. (0.00000) RY ( 5) H 4 s( 19.66%)p 4.09( 80.34%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 7. LP ( 1) N 1 -- -- 90.0 15.2 -- -- -- -- 9. LP ( 2)Cl 2 -- -- 90.0 357.6 -- -- -- -- 10. LP ( 3)Cl 2 -- -- 1.5 98.6 -- -- -- -- 11. BD ( 1) N 1-Cl 2 90.0 270.0 -- -- -- 90.0 91.6 1.6 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 7. LP ( 1) N 1 39. RY ( 1)Cl 2 3.51 1.04 0.054 7. LP ( 1) N 1 65. RY ( 1) H 3 0.76 1.11 0.026 7. LP ( 1) N 1 66. RY ( 2) H 3 0.74 2.25 0.036 7. LP ( 1) N 1 70. RY ( 1) H 4 0.76 1.11 0.026 7. LP ( 1) N 1 71. RY ( 2) H 4 0.74 2.25 0.036 9. LP ( 2)Cl 2 15. BD*( 1) N 1- H 3 0.59 0.73 0.018 9. LP ( 2)Cl 2 16. BD*( 1) N 1- H 4 0.59 0.73 0.018 9. LP ( 2)Cl 2 17. RY ( 1) N 1 0.88 1.15 0.028 10. LP ( 3)Cl 2 15. BD*( 1) N 1- H 3 1.62 0.71 0.030 10. LP ( 3)Cl 2 16. BD*( 1) N 1- H 4 1.62 0.71 0.030 10. LP ( 3)Cl 2 18. RY ( 2) N 1 0.77 1.45 0.030 12. BD ( 1) N 1- H 3 14. BD*( 1) N 1-Cl 2 0.56 0.66 0.017 12. BD ( 1) N 1- H 3 40. RY ( 2)Cl 2 0.75 1.16 0.026 13. BD ( 1) N 1- H 4 14. BD*( 1) N 1-Cl 2 0.56 0.66 0.017 13. BD ( 1) N 1- H 4 40. RY ( 2)Cl 2 0.75 1.16 0.026 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (H2NCl) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 1.99999 -14.37438 2. CR ( 1)Cl 2 2.00000 -101.40856 3. CR ( 2)Cl 2 1.99999 -9.64377 4. CR ( 3)Cl 2 2.00000 -7.23570 5. CR ( 4)Cl 2 2.00000 -7.24921 6. CR ( 5)Cl 2 2.00000 -7.23616 7. LP ( 1) N 1 1.99233 -0.39524 39(v),65(v),70(v),66(v) 71(v) 8. LP ( 1)Cl 2 1.99940 -0.71954 9. LP ( 2)Cl 2 1.99493 -0.34353 17(v),15(v),16(v) 10. LP ( 3)Cl 2 1.98868 -0.32811 15(v),16(v),18(v) 11. BD ( 1) N 1-Cl 2 1.99707 -0.60506 12. BD ( 1) N 1- H 3 1.99704 -0.63391 40(v),14(g) 13. BD ( 1) N 1- H 4 1.99704 -0.63391 40(v),14(g) ------ non-Lewis ---------------------------------- 14. BD*( 1) N 1-Cl 2 0.00190 0.03061 15. BD*( 1) N 1- H 3 0.00734 0.38333 16. BD*( 1) N 1- H 4 0.00734 0.38333 17. RY ( 1) N 1 0.00152 0.81109 18. RY ( 2) N 1 0.00151 1.12232 19. RY ( 3) N 1 0.00030 1.45521 20. RY ( 4) N 1 0.00000 1.47508 21. RY ( 5) N 1 0.00000 1.80206 22. RY ( 6) N 1 0.00000 2.23474 23. RY ( 7) N 1 0.00000 4.02199 24. RY ( 8) N 1 0.00000 3.31176 25. RY ( 9) N 1 0.00000 7.42344 26. RY (10) N 1 0.00000 1.13546 27. RY (11) N 1 0.00000 3.03398 28. RY (12) N 1 0.00000 2.31200 29. RY (13) N 1 0.00000 2.46258 30. RY (14) N 1 0.00000 4.60585 31. RY (15) N 1 0.00000 2.17581 32. RY (16) N 1 0.00000 4.57109 33. RY (17) N 1 0.00000 13.17050 34. RY (18) N 1 0.00000 4.59405 35. RY (19) N 1 0.00000 2.19181 36. RY (20) N 1 0.00000 2.85128 37. RY (21) N 1 0.00000 11.51854 38. RY (22) N 1 0.00000 4.89283 39. RY ( 1)Cl 2 0.00687 0.64735 40. RY ( 2)Cl 2 0.00251 0.52287 41. RY ( 3)Cl 2 0.00032 0.66430 42. RY ( 4)Cl 2 0.00000 1.72290 43. RY ( 5)Cl 2 0.00000 1.95734 44. RY ( 6)Cl 2 0.00000 200.13086 45. RY ( 7)Cl 2 0.00000 6.89808 46. RY ( 8)Cl 2 0.00000 0.35359 47. RY ( 9)Cl 2 0.00000 20.12016 48. RY (10)Cl 2 0.00000 1.50554 49. RY (11)Cl 2 0.00000 21.49306 50. RY (12)Cl 2 0.00000 0.47017 51. RY (13)Cl 2 0.00000 2.16126 52. RY (14)Cl 2 0.00000 1.44845 53. RY (15)Cl 2 0.00000 8.98736 54. RY (16)Cl 2 0.00000 0.39626 55. RY (17)Cl 2 0.00000 18.10009 56. RY (18)Cl 2 0.00000 6.29330 57. RY (19)Cl 2 0.00000 2.66430 58. RY (20)Cl 2 0.00000 1.98874 59. RY (21)Cl 2 0.00000 0.52644 60. RY (22)Cl 2 0.00000 2.29810 61. RY (23)Cl 2 0.00000 12.53813 62. RY (24)Cl 2 0.00000 11.17633 63. RY (25)Cl 2 0.00000 0.82460 64. RY (26)Cl 2 0.00000 2.30650 65. RY ( 1) H 3 0.00137 0.71229 66. RY ( 2) H 3 0.00050 1.85876 67. RY ( 3) H 3 0.00008 1.88948 68. RY ( 4) H 3 0.00001 2.04007 69. RY ( 5) H 3 0.00000 2.28323 70. RY ( 1) H 4 0.00137 0.71229 71. RY ( 2) H 4 0.00050 1.85876 72. RY ( 3) H 4 0.00008 1.88948 73. RY ( 4) H 4 0.00001 2.04007 74. RY ( 5) H 4 0.00000 2.28323 ------------------------------- Total Lewis 25.96647 ( 99.8710%) Valence non-Lewis 0.01657 ( 0.0637%) Rydberg non-Lewis 0.01696 ( 0.0652%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 1 2 3 END BOND S 1 2 S 1 3 S 1 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1005461 words of 99971442 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.03353, f(w)=0.33824 converged after 2 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.03353 0.00236 0.33824 0.41894 0.41894 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 ---- --- --- --- --- 1. N 1 1 1 1 2. Cl 1 3 0 0 3. H 1 0 0 0 4. H 1 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 99.38 2 0.31 N 1-Cl 2, ( N 1- H 3), (Cl 2), H 3 3 0.31 N 1-Cl 2, ( N 1- H 4), (Cl 2), H 4 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. N t 1.0000 1.0062 0.9969 0.9969 c --- 0.9486 0.6305 0.6305 i --- 0.0576 0.3664 0.3664 2. Cl t 1.0062 2.9938 0.0000 0.0000 c 0.9486 --- 0.0000 0.0000 i 0.0576 --- 0.0000 0.0000 3. H t 0.9969 0.0000 0.0031 0.0000 c 0.6305 0.0000 --- 0.0000 i 0.3664 0.0000 --- 0.0000 4. H t 0.9969 0.0000 0.0000 0.0031 c 0.6305 0.0000 0.0000 --- i 0.3664 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 3.0000 2.2097 0.7903 2. Cl 1.0062 0.9486 0.0576 3. H 0.9969 0.6305 0.3664 4. H 0.9969 0.6305 0.3664 $NRTSTR STR ! Wgt = 99.38% LONE 1 1 2 3 END BOND S 1 2 S 1 3 S 1 4 END END $END Maximum scratch memory used by NBO was 1501826 words (11.46 MB) Maximum scratch memory used by G09NBO was 36206 words (0.28 MB) Read Unf file /scratch/webmo-13362/298329/Gau-30179.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title NH2Cl NAtoms= 4 NBasis= 74 NBsUse= 74 ICharg= 0 Multip= 1 NE= 26 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 4 LenBuf= 4000 N= 4 0 0 0 0 Recovered energy= -516.163797691 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\Cl1H2N1\ZDANOVSKAIA\24-Se p-2018\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=C onnectivity\\NH2Cl\\0,1\N\Cl,1,1.77552\H,1,1.019089197,2,103.5351775\H ,1,1.019089197,2,103.5351775,3,-110.3437482,0\\Version=EM64L-G09RevD.0 1\State=1-A'\HF=-516.1637977\RMSD=3.424e-09\Dipole=0.3802294,0.5465057 ,-0.4744412\Quadrupole=-0.0972033,-0.6722064,0.7694097,-0.7753976,-1.2 369013,-1.7778049\PG=CS [SG(Cl1N1),X(H2)]\\@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 0 minutes 3.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Sep 24 19:41:05 2018.