Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112077/Gau-28049.inp" -scrdir="/scratch/webmo-13362/112077/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28050. 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-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ----------------------- C2H3N aminoacetylene Cs ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0. C 1.35568 0. 0.08903 C 2.56506 0.00001 0.09698 H 3.62871 0.00001 0.13886 H -0.44049 -0.83506 0.37385 H -0.44049 0.8351 0.37375 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 1.355683 0.000005 0.089032 3 6 0 2.565058 0.000005 0.096984 4 1 0 3.628707 0.000008 0.138857 5 1 0 -0.440487 -0.835056 0.373848 6 1 0 -0.440487 0.835098 0.373754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.358603 0.000000 3 C 2.566891 1.209401 0.000000 4 H 3.631363 2.273570 1.064473 0.000000 5 H 1.015436 2.001168 3.131658 4.160636 0.000000 6 H 1.015436 2.001168 3.131658 4.160636 1.670154 6 6 H 0.000000 Stoichiometry C2H3N Framework group C1[X(C2H3N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.194190 -0.000005 -0.091025 2 6 0 0.161493 0.000000 -0.001993 3 6 0 1.370868 0.000000 0.005959 4 1 0 2.434517 0.000003 0.047832 5 1 0 -1.634677 -0.835061 0.282823 6 1 0 -1.634677 0.835093 0.282729 --------------------------------------------------------------------- Rotational constants (GHZ): 303.6641890 9.2819122 9.0904174 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.2368024427 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 4.52D-04 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1776245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -132.678036398 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.36322 -10.20593 -10.16321 -0.92108 -0.71548 Alpha occ. eigenvalues -- -0.55815 -0.52277 -0.48915 -0.35064 -0.26148 Alpha occ. eigenvalues -- -0.21616 Alpha virt. eigenvalues -- 0.06226 0.06507 0.10709 0.13882 0.15590 Alpha virt. eigenvalues -- 0.26792 0.42876 0.55091 0.55172 0.57304 Alpha virt. eigenvalues -- 0.64086 0.68685 0.69963 0.77362 0.82838 Alpha virt. eigenvalues -- 0.83414 0.89045 0.90083 0.93720 1.19895 Alpha virt. eigenvalues -- 1.35509 1.41730 1.43130 1.55596 1.56784 Alpha virt. eigenvalues -- 1.65891 1.88242 1.89312 1.95555 1.98956 Alpha virt. eigenvalues -- 2.16661 2.34499 2.44248 2.64665 2.79055 Alpha virt. eigenvalues -- 2.81257 3.34975 3.97113 4.22594 4.62200 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.36322 -10.20593 -10.16321 -0.92108 -0.71548 1 1 N 1S 0.99269 0.00007 0.00000 -0.19486 0.04969 2 2S 0.03479 0.00102 -0.00003 0.40152 -0.10405 3 2PX 0.00041 -0.00067 -0.00003 0.05136 0.09516 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00092 -0.00005 0.00000 0.07298 -0.03663 6 3S 0.00332 -0.01175 0.00106 0.46560 -0.16908 7 3PX -0.00037 -0.00519 0.00019 0.04122 0.02610 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00034 -0.00061 0.00004 0.03967 -0.01932 10 4XX -0.00816 -0.00100 -0.00004 0.00282 0.01131 11 4YY -0.00823 0.00044 -0.00001 0.00654 -0.00584 12 4ZZ -0.00826 0.00054 0.00000 -0.01358 0.00114 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00001 -0.00014 0.00001 -0.00461 0.00584 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00003 0.99239 -0.02748 -0.09520 -0.15200 17 2S 0.00038 0.04930 -0.00257 0.17878 0.29383 18 2PX -0.00034 -0.00063 -0.00078 -0.12487 0.20152 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00005 -0.00013 0.00000 -0.00197 -0.00227 21 3S -0.00179 -0.02404 0.01005 0.13189 0.19305 22 3PX -0.00132 -0.02195 0.00550 0.10949 -0.04508 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00018 -0.00037 0.00006 0.00300 0.00177 25 4XX -0.00029 -0.00762 0.00004 0.02205 -0.00141 26 4YY 0.00000 -0.00989 -0.00007 -0.01324 -0.01250 27 4ZZ 0.00000 -0.00994 -0.00007 -0.01481 -0.01378 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00003 0.00014 0.00000 0.00009 0.00121 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.02628 0.99226 -0.01838 -0.17678 32 2S 0.00004 -0.00026 0.04906 0.03541 0.33097 33 2PX -0.00019 0.00065 -0.00042 -0.02268 -0.14726 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ -0.00001 0.00001 0.00006 0.00003 0.00052 36 3S 0.00164 0.02574 -0.01523 -0.08987 0.29725 37 3PX -0.00107 -0.01540 0.00497 0.05683 -0.00037 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ -0.00009 -0.00012 0.00001 -0.00004 0.00089 40 4XX 0.00017 -0.00034 -0.00848 0.00003 0.01888 41 4YY -0.00001 -0.00061 -0.01018 -0.00053 -0.01739 42 4ZZ -0.00001 -0.00061 -0.01016 -0.00061 -0.01812 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00002 -0.00001 0.00005 -0.00001 0.00090 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00030 -0.00112 0.00383 0.07816 47 2S 0.00032 0.00393 0.00051 -0.01460 0.00103 48 5 H 1S 0.00031 0.00028 0.00002 0.11767 -0.06024 49 2S -0.00050 -0.00033 0.00004 0.00535 -0.01739 50 6 H 1S 0.00031 0.00028 0.00002 0.11767 -0.06024 51 2S -0.00050 -0.00033 0.00004 0.00535 -0.01739 6 7 8 9 10 O O O O O Eigenvalues -- -0.55815 -0.52277 -0.48915 -0.35064 -0.26148 1 1 N 1S 0.01849 0.00000 -0.01076 0.04171 0.00000 2 2S -0.04356 0.00000 0.01831 -0.09881 0.00000 3 2PX 0.39659 0.00000 0.21460 0.09964 0.00000 4 2PY -0.00001 0.48409 0.00000 0.00002 -0.09628 5 2PZ -0.09223 -0.00003 -0.05179 0.43709 0.00001 6 3S -0.01879 0.00000 0.11317 -0.13633 0.00000 7 3PX 0.20689 0.00000 0.14390 0.09281 0.00000 8 3PY 0.00000 0.23940 0.00000 0.00002 -0.05210 9 3PZ -0.05013 -0.00001 -0.02885 0.31704 0.00000 10 4XX 0.01332 0.00000 0.00412 -0.00528 0.00000 11 4YY -0.01564 0.00000 -0.00772 -0.00878 0.00000 12 4ZZ -0.00725 0.00000 -0.00601 0.01967 0.00000 13 4XY 0.00000 -0.00840 0.00000 0.00000 0.02279 14 4XZ 0.01608 0.00000 0.00785 0.01806 0.00000 15 4YZ 0.00000 0.02793 0.00000 0.00000 -0.00658 16 2 C 1S -0.08787 0.00000 0.04358 -0.01631 0.00000 17 2S 0.18897 0.00000 -0.08012 0.03274 0.00000 18 2PX -0.24026 0.00000 -0.29079 -0.06762 0.00000 19 2PY 0.00000 0.12580 0.00000 0.00002 0.42161 20 2PZ -0.03476 -0.00001 -0.02569 0.32067 -0.00002 21 3S 0.14220 0.00000 -0.06942 -0.00274 0.00000 22 3PX 0.01931 0.00000 0.06982 -0.01147 0.00000 23 3PY 0.00000 0.04133 0.00000 0.00001 0.25423 24 3PZ 0.00594 0.00000 0.00141 0.16339 -0.00001 25 4XX 0.00576 0.00000 -0.00031 -0.00142 0.00000 26 4YY -0.01115 0.00000 0.00235 -0.00169 0.00000 27 4ZZ -0.01148 0.00000 0.00310 -0.00303 0.00000 28 4XY 0.00000 -0.01668 0.00000 0.00000 0.02041 29 4XZ 0.00512 0.00000 0.00337 -0.01155 0.00000 30 4YZ 0.00000 0.00030 0.00000 0.00000 0.00007 31 3 C 1S 0.09664 0.00000 -0.03532 0.00768 0.00000 32 2S -0.18721 0.00000 0.08315 -0.01692 0.00000 33 2PX -0.10631 0.00000 0.41618 0.02154 0.00000 34 2PY 0.00000 0.03639 0.00000 0.00001 0.40538 35 2PZ -0.01196 0.00000 0.00336 0.17785 -0.00002 36 3S -0.22718 0.00000 0.00462 -0.00686 0.00000 37 3PX -0.02320 0.00000 0.11081 -0.01786 0.00000 38 3PY 0.00000 0.01127 0.00000 0.00000 0.25641 39 3PZ -0.00971 0.00000 -0.00353 0.08537 -0.00001 40 4XX -0.01062 0.00000 0.01859 0.00164 0.00000 41 4YY 0.00925 0.00000 -0.00238 0.00016 0.00000 42 4ZZ 0.00958 0.00000 -0.00242 0.00047 0.00000 43 4XY 0.00000 -0.00562 0.00000 0.00000 -0.01644 44 4XZ 0.00105 0.00000 0.00295 -0.01268 0.00000 45 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00050 46 4 H 1S -0.14482 0.00000 0.27281 0.00965 0.00000 47 2S -0.07473 0.00000 0.20964 0.02180 0.00000 48 5 H 1S -0.13303 -0.23089 -0.06148 0.02226 0.08639 49 2S -0.05982 -0.12681 -0.03085 0.01642 0.09459 50 6 H 1S -0.13303 0.23089 -0.06148 0.02226 -0.08639 51 2S -0.05982 0.12681 -0.03085 0.01642 -0.09459 11 12 13 14 15 O V V V V Eigenvalues -- -0.21616 0.06226 0.06507 0.10709 0.13882 1 1 N 1S -0.03174 0.00000 -0.12867 0.02193 0.00380 2 2S 0.07796 0.00000 0.20582 -0.02205 0.00882 3 2PX -0.06256 0.00000 -0.09659 -0.06997 -0.12751 4 2PY -0.00002 -0.10180 0.00001 -0.00001 0.00000 5 2PZ -0.35852 0.00001 0.11231 -0.22777 0.04701 6 3S 0.08682 0.00000 1.72938 -0.54452 -0.41090 7 3PX -0.10250 0.00000 -0.22924 -0.17793 -0.46313 8 3PY -0.00002 -0.29078 0.00002 -0.00002 0.00000 9 3PZ -0.31695 0.00002 0.30982 -0.38043 0.08267 10 4XX 0.00171 0.00000 -0.03291 0.00711 0.00399 11 4YY 0.00578 0.00000 -0.02572 0.00650 -0.00032 12 4ZZ -0.01369 0.00000 -0.02575 0.00401 0.00426 13 4XY 0.00000 -0.04111 0.00000 0.00000 0.00000 14 4XZ 0.00617 0.00000 0.00272 0.03230 -0.00682 15 4YZ 0.00000 0.00240 0.00000 0.00000 0.00000 16 2 C 1S 0.00575 0.00000 0.03326 -0.02044 -0.05233 17 2S -0.01250 0.00000 -0.02803 0.01221 0.18910 18 2PX 0.01891 0.00000 0.07472 -0.04240 0.10188 19 2PY 0.00002 -0.40397 0.00001 0.00003 0.00000 20 2PZ 0.27206 0.00002 0.11737 0.47052 -0.03890 21 3S -0.04276 0.00000 -0.19363 0.07812 -1.28802 22 3PX -0.12292 0.00000 0.24550 -0.49462 -1.50292 23 3PY 0.00001 -0.55387 0.00001 0.00004 -0.00001 24 3PZ 0.15149 0.00003 0.10475 0.71421 -0.09713 25 4XX 0.00117 0.00000 0.02986 -0.01346 -0.01657 26 4YY 0.00032 0.00000 -0.00896 0.00257 0.00908 27 4ZZ 0.00290 0.00000 -0.00143 0.00330 0.01017 28 4XY 0.00000 0.03292 0.00000 0.00000 0.00000 29 4XZ 0.03449 0.00000 -0.00788 -0.02023 -0.00099 30 4YZ 0.00000 0.00287 0.00000 0.00000 0.00000 31 3 C 1S 0.00082 0.00000 -0.03494 0.01881 0.11083 32 2S -0.00488 0.00000 0.09786 -0.06026 -0.22577 33 2PX -0.01263 0.00000 -0.04543 0.03423 -0.23117 34 2PY 0.00002 0.38232 -0.00001 -0.00002 0.00000 35 2PZ 0.41095 -0.00002 -0.09042 -0.36244 0.01254 36 3S 0.10471 0.00000 0.05561 0.24215 0.07846 37 3PX -0.07096 0.00000 0.18964 -0.25775 -2.08688 38 3PY 0.00002 0.62743 -0.00001 -0.00004 0.00000 39 3PZ 0.30190 -0.00004 -0.13575 -0.68327 0.00829 40 4XX -0.00062 0.00000 -0.00683 0.00444 0.02977 41 4YY -0.00068 0.00000 0.00262 -0.00177 -0.00742 42 4ZZ 0.00046 0.00000 0.00321 -0.00335 -0.00634 43 4XY 0.00000 0.02962 0.00000 0.00000 0.00000 44 4XZ -0.01015 0.00000 -0.00865 -0.03728 0.00318 45 4YZ 0.00000 0.00134 0.00000 0.00000 0.00000 46 4 H 1S 0.00047 0.00000 -0.03343 0.01384 0.14332 47 2S 0.01548 0.00000 -0.26208 0.21444 2.45151 48 5 H 1S -0.04313 -0.12548 -0.09192 -0.03522 -0.00597 49 2S -0.05300 -0.57078 -1.08283 0.16356 -0.30594 50 6 H 1S -0.04313 0.12548 -0.09192 -0.03522 -0.00597 51 2S -0.05300 0.57078 -1.08283 0.16356 -0.30594 16 17 18 19 20 V V V V V Eigenvalues -- 0.15590 0.26792 0.42876 0.55091 0.55172 1 1 N 1S 0.00000 0.06728 0.02464 0.00000 0.01083 2 2S 0.00000 -0.12836 0.13336 0.00000 -0.04706 3 2PX 0.00000 -0.44489 0.02605 0.00000 0.07237 4 2PY 0.42506 0.00001 0.00000 0.00311 0.00001 5 2PZ -0.00002 0.09027 0.08465 0.00000 0.24120 6 3S 0.00000 -1.19012 -2.83205 0.00000 -0.23411 7 3PX 0.00000 -1.41469 -1.26647 0.00000 -0.18107 8 3PY 1.02314 0.00001 -0.00001 -0.10740 -0.00001 9 3PZ -0.00006 0.13111 -0.10886 0.00001 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0.00701 0.00000 0.00009 -0.00018 48 5 H 1S -0.00173 -0.00594 -0.00249 -0.00024 0.00009 49 2S -0.00417 -0.00368 -0.00733 -0.00077 -0.00008 50 6 H 1S -0.00173 -0.00594 -0.00249 -0.00024 0.00009 51 2S -0.00417 -0.00368 -0.00733 -0.00076 -0.00008 26 27 28 29 30 26 4YY 0.00112 27 4ZZ 0.00041 0.00133 28 4XY 0.00000 0.00000 0.00139 29 4XZ 0.00000 0.00000 0.00000 0.00272 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S -0.00063 -0.00073 0.00000 0.00000 0.00000 33 2PX -0.00165 -0.00184 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00394 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00620 0.00000 36 3S -0.00012 -0.00004 0.00000 0.00001 0.00000 37 3PX 0.00007 0.00021 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00174 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00323 0.00000 40 4XX -0.00003 -0.00004 0.00000 0.00000 0.00000 41 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00001 0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 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0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00282 0.04384 0.09057 0.00000 0.00014 47 2S -0.00261 0.03007 0.05087 0.00000 0.00025 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00007 0.00009 -0.00028 -0.00005 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00007 0.00009 -0.00028 -0.00005 36 37 38 39 40 36 3S 0.31996 37 3PX 0.00000 0.04333 38 3PY 0.00000 0.00000 0.13175 39 3PZ 0.00000 0.00000 0.00000 0.19707 40 4XX 0.01027 0.00000 0.00000 0.00000 0.00178 41 4YY -0.00903 0.00000 0.00000 0.00000 -0.00026 42 4ZZ -0.00924 0.00000 0.00000 0.00000 -0.00027 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.04419 0.03465 0.00000 0.00006 0.00771 47 2S 0.03026 0.02610 0.00000 0.00030 0.00416 48 5 H 1S -0.00004 -0.00025 -0.00024 -0.00004 0.00000 49 2S 0.00024 -0.00045 -0.00161 -0.00033 -0.00001 50 6 H 1S -0.00004 -0.00025 -0.00024 -0.00004 0.00000 51 2S 0.00024 -0.00045 -0.00161 -0.00033 -0.00001 41 42 43 44 45 41 4YY 0.00100 42 4ZZ 0.00034 0.00106 43 4XY 0.00000 0.00000 0.00060 44 4XZ 0.00000 0.00000 0.00000 0.00055 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00084 -0.00088 0.00000 0.00003 0.00000 47 2S -0.00088 -0.00088 0.00000 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.20323 47 2S 0.08987 0.10096 48 5 H 1S 0.00000 0.00000 0.20416 49 2S 0.00000 -0.00003 0.06798 0.06594 50 6 H 1S 0.00000 0.00000 -0.00112 -0.00829 0.20416 51 2S 0.00000 -0.00003 -0.00829 -0.01531 0.06798 51 51 2S 0.06594 Gross orbital populations: 1 1 1 N 1S 1.99165 2 2S 0.76619 3 2PX 0.76627 4 2PY 0.79044 5 2PZ 0.99581 6 3S 0.93556 7 3PX 0.41972 8 3PY 0.41636 9 3PZ 0.73239 10 4XX 0.00389 11 4YY 0.01712 12 4ZZ -0.02315 13 4XY 0.01009 14 4XZ 0.00739 15 4YZ 0.00778 16 2 C 1S 1.99196 17 2S 0.70273 18 2PX 0.76811 19 2PY 0.64516 20 2PZ 0.60690 21 3S 0.44926 22 3PX -0.17810 23 3PY 0.38360 24 3PZ 0.34523 25 4XX 0.02196 26 4YY -0.02639 27 4ZZ -0.02882 28 4XY 0.01274 29 4XZ 0.02321 30 4YZ 0.00000 31 3 C 1S 1.99164 32 2S 0.69003 33 2PX 0.78487 34 2PY 0.57219 35 2PZ 0.67399 36 3S 0.58028 37 3PX 0.13661 38 3PY 0.39326 39 3PZ 0.48279 40 4XX 0.03770 41 4YY -0.02535 42 4ZZ -0.02630 43 4XY 0.00625 44 4XZ 0.00558 45 4YZ 0.00000 46 4 H 1S 0.51044 47 2S 0.31239 48 5 H 1S 0.50208 49 2S 0.15720 50 6 H 1S 0.50208 51 2S 0.15720 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.966563 0.340510 -0.124019 0.001600 0.326424 0.326424 2 C 0.340510 4.571679 0.896786 -0.016896 -0.037263 -0.037263 3 C -0.124019 0.896786 5.182300 0.354281 -0.002899 -0.002899 4 H 0.001600 -0.016896 0.354281 0.483918 -0.000037 -0.000037 5 H 0.326424 -0.037263 -0.002899 -0.000037 0.406060 -0.033001 6 H 0.326424 -0.037263 -0.002899 -0.000037 -0.033001 0.406060 Mulliken charges: 1 1 N -0.837503 2 C 0.282447 3 C -0.303550 4 H 0.177173 5 H 0.340716 6 H 0.340716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.156070 2 C 0.282447 3 C -0.126377 Electronic spatial extent (au): = 158.3345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3620 Y= 0.0001 Z= 1.3018 Tot= 1.8841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9707 YY= -16.5490 ZZ= -19.6902 XY= -0.0001 XZ= -2.1211 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0993 YY= -0.4790 ZZ= -3.6203 XY= -0.0001 XZ= -2.1211 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0041 YYY= 0.0001 ZZZ= 1.0783 XYY= -5.8706 XXY= 0.0002 XXZ= 4.1869 XZZ= -2.0159 YZZ= 0.0000 YYZ= 0.8866 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.0472 YYYY= -19.9197 ZZZZ= -20.4281 XXXY= -0.0003 XXXZ= -6.2031 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= -1.8625 ZZZY= 0.0000 XXYY= -26.7595 XXZZ= -33.9508 YYZZ= -6.8021 XXYZ= -0.0004 YYXZ= -1.5391 ZZXY= 0.0001 N-N= 5.923680244271D+01 E-N=-4.267279669879D+02 KE= 1.313825714097D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.363216 21.958217 2 O -10.205928 15.879090 3 O -10.163213 15.877990 4 O -0.921080 1.920343 5 O -0.715475 1.867998 6 O -0.558152 1.583408 7 O -0.522772 1.320967 8 O -0.489153 1.334732 9 O -0.350643 1.378857 10 O -0.261482 1.165534 11 O -0.216164 1.404150 12 V 0.062264 1.249221 13 V 0.065072 1.184434 14 V 0.107091 1.493021 15 V 0.138820 1.089400 16 V 0.155905 1.170611 17 V 0.267924 2.197063 18 V 0.428764 1.452045 19 V 0.550910 1.899307 20 V 0.551722 1.929918 21 V 0.573045 1.759877 22 V 0.640863 2.132864 23 V 0.686850 2.366471 24 V 0.699632 2.177175 25 V 0.773623 2.283542 26 V 0.828379 2.410930 27 V 0.834137 2.173314 28 V 0.890451 2.931675 29 V 0.900831 2.885745 30 V 0.937195 2.369014 31 V 1.198947 3.861763 32 V 1.355094 2.436316 33 V 1.417298 2.592205 34 V 1.431302 2.651726 35 V 1.555964 2.625068 36 V 1.567843 2.641420 37 V 1.658906 2.729633 38 V 1.882417 3.034337 39 V 1.893118 3.099282 40 V 1.955546 3.111179 41 V 1.989555 3.188992 42 V 2.166613 3.479970 43 V 2.344989 3.736317 44 V 2.442480 3.977837 45 V 2.646647 4.791740 46 V 2.790545 4.177049 47 V 2.812565 4.216182 48 V 3.349749 6.565906 49 V 3.971129 10.374939 50 V 4.225943 9.871071 51 V 4.622000 10.419607 Total kinetic energy from orbitals= 1.313825714097D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112077/Gau-28050.EIn" output file "/scratch/webmo-13362/112077/Gau-28050.EOu" message file "/scratch/webmo-13362/112077/Gau-28050.EMs" fchk file "/scratch/webmo-13362/112077/Gau-28050.EFC" mat. el file "/scratch/webmo-13362/112077/Gau-28050.EUF" Writing Wrt12E file "/scratch/webmo-13362/112077/Gau-28050.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 1326 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 1996-2016 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: C2H3N aminoacetylene Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 2.00000 -14.36319 2 N 1 s Val( 2s) 1.37541 -0.45628 3 N 1 s Ryd( 3s) 0.00033 1.63326 4 N 1 s Ryd( 4s) 0.00002 3.86541 5 N 1 px Val( 2p) 1.30846 -0.19060 6 N 1 px Ryd( 3p) 0.00207 0.81832 7 N 1 py Val( 2p) 1.39710 -0.21682 8 N 1 py Ryd( 3p) 0.00083 0.92771 9 N 1 pz Val( 2p) 1.77040 -0.24909 10 N 1 pz Ryd( 3p) 0.00414 0.77386 11 N 1 dxy Ryd( 3d) 0.00064 2.05840 12 N 1 dxz Ryd( 3d) 0.00143 1.90255 13 N 1 dyz Ryd( 3d) 0.00202 1.98605 14 N 1 dx2y2 Ryd( 3d) 0.00120 2.30426 15 N 1 dz2 Ryd( 3d) 0.00157 2.00255 16 C 2 s Cor( 1s) 2.00000 -10.20587 17 C 2 s Val( 2s) 0.81988 0.00386 18 C 2 s Ryd( 3s) 0.00076 1.29324 19 C 2 s Ryd( 4s) 0.00009 3.71034 20 C 2 px Val( 2p) 1.01227 0.12142 21 C 2 px Ryd( 3p) 0.00298 0.94169 22 C 2 py Val( 2p) 1.04194 -0.07303 23 C 2 py Ryd( 3p) 0.00245 0.62016 24 C 2 pz Val( 2p) 0.98402 -0.06424 25 C 2 pz Ryd( 3p) 0.00086 0.62590 26 C 2 dxy Ryd( 3d) 0.00107 2.24778 27 C 2 dxz Ryd( 3d) 0.00226 2.24256 28 C 2 dyz Ryd( 3d) 0.00000 1.75391 29 C 2 dx2y2 Ryd( 3d) 0.00074 2.83172 30 C 2 dz2 Ryd( 3d) 0.00031 2.13663 31 C 3 s Cor( 1s) 2.00000 -10.16321 32 C 3 s Val( 2s) 1.00070 -0.05263 33 C 3 s Ryd( 3s) 0.00041 2.06670 34 C 3 s Ryd( 4s) 0.00006 2.77747 35 C 3 px Val( 2p) 1.21801 0.08712 36 C 3 px Ryd( 3p) 0.00037 1.24540 37 C 3 py Val( 2p) 0.96299 -0.06517 38 C 3 py Ryd( 3p) 0.00001 0.60821 39 C 3 pz Val( 2p) 1.14608 -0.07095 40 C 3 pz Ryd( 3p) 0.00106 0.61026 41 C 3 dxy Ryd( 3d) 0.00085 2.02894 42 C 3 dxz Ryd( 3d) 0.00082 2.02830 43 C 3 dyz Ryd( 3d) 0.00000 1.76944 44 C 3 dx2y2 Ryd( 3d) 0.00129 2.55631 45 C 3 dz2 Ryd( 3d) 0.00046 2.04458 46 H 4 s Val( 1s) 0.75640 0.12205 47 H 4 s Ryd( 2s) 0.00017 0.57383 48 H 5 s Val( 1s) 0.58620 0.13357 49 H 5 s Ryd( 2s) 0.00133 0.59429 50 H 6 s Val( 1s) 0.58620 0.13357 51 H 6 s Ryd( 2s) 0.00133 0.59429 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 -0.86562 2.00000 5.85137 0.01425 7.86562 C 2 0.13036 2.00000 3.85811 0.01153 5.86964 C 3 -0.33312 2.00000 4.32779 0.00534 6.33312 H 4 0.24343 0.00000 0.75640 0.00017 0.75657 H 5 0.41248 0.00000 0.58620 0.00133 0.58752 H 6 0.41248 0.00000 0.58620 0.00133 0.58752 ==================================================================== * Total * 0.00000 5.99999 15.96606 0.03395 22.00000 Natural Population --------------------------------------------------------- Core 5.99999 ( 99.9999% of 6) Valence 15.96606 ( 99.7879% of 16) Natural Minimal Basis 21.96605 ( 99.8457% of 22) Natural Rydberg Basis 0.03395 ( 0.1543% of 22) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.38)2p( 4.48)3p( 0.01)3d( 0.01) C 2 [core]2s( 0.82)2p( 3.04)3p( 0.01) C 3 [core]2s( 1.00)2p( 3.33) H 4 1s( 0.76) H 5 1s( 0.59) H 6 1s( 0.59) 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 19.99982 2.00018 3 5 0 3 3 3 2 2 1.89 19.99982 2.00018 3 5 0 3 3 3 3 2 1.86 21.76507 0.23493 3 7 0 1 0 1 4 2 1.49 21.76507 0.23493 3 7 0 1 0 1 5 2 1.44 21.76507 0.23493 3 7 0 1 0 1 6 2 1.41 19.10777 2.89223 3 4 0 4 2 4 7 2 1.86 21.76507 0.23493 3 7 0 1 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 5.99999 (100.000% of 6) Valence Lewis 15.76507 ( 98.532% of 16) ================== ============================= Total Lewis 21.76507 ( 98.932% of 22) ----------------------------------------------------- Valence non-Lewis 0.22016 ( 1.001% of 22) Rydberg non-Lewis 0.01477 ( 0.067% of 22) ================== ============================= Total non-Lewis 0.23493 ( 1.068% of 22) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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 2. (2.00000) CR ( 1) C 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 3. (2.00000) CR ( 1) C 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 4. (1.86479) LP ( 1) N 1 s( 14.19%)p 6.04( 85.72%)d 0.01( 0.09%) 0.0000 0.3767 0.0023 0.0016 -0.2327 0.0075 -0.0001 0.0000 -0.8954 0.0354 0.0000 -0.0181 0.0000 -0.0020 -0.0235 5. (1.99326) BD ( 1) N 1- C 2 ( 59.45%) 0.7710* N 1 s( 34.89%)p 1.86( 65.00%)d 0.00( 0.11%) 0.0000 0.5906 -0.0078 0.0018 0.8050 0.0170 0.0000 0.0000 0.0395 -0.0027 0.0000 0.0137 0.0000 0.0235 -0.0198 ( 40.55%) 0.6368* C 2 s( 43.69%)p 1.29( 56.23%)d 0.00( 0.09%) 0.0000 0.6608 -0.0120 0.0062 -0.7478 -0.0429 0.0000 0.0000 -0.0341 -0.0107 0.0000 0.0020 0.0000 0.0246 -0.0158 6. (1.97872) BD ( 1) N 1- H 5 ( 70.80%) 0.8414* N 1 s( 25.42%)p 2.93( 74.47%)d 0.00( 0.11%) 0.0000 0.5041 0.0022 -0.0017 -0.3842 -0.0227 -0.7064 -0.0122 0.3120 -0.0045 0.0086 -0.0115 -0.0269 -0.0130 -0.0050 ( 29.20%) 0.5404* H 5 s(100.00%) 1.0000 -0.0045 7. (1.97872) BD ( 1) N 1- H 6 ( 70.80%) 0.8414* N 1 s( 25.42%)p 2.93( 74.47%)d 0.00( 0.11%) 0.0000 0.5041 0.0022 -0.0017 -0.3842 -0.0227 0.7065 0.0122 0.3119 -0.0045 -0.0086 -0.0115 0.0269 -0.0130 -0.0050 ( 29.20%) 0.5404* H 6 s(100.00%) 1.0000 -0.0045 8. (1.99039) BD ( 1) C 2- C 3 ( 46.60%) 0.6827* C 2 s( 10.75%)p 8.29( 89.17%)d 0.01( 0.08%) 0.0000 0.3278 -0.0058 -0.0049 0.3304 -0.0020 0.0000 0.0000 -0.8845 0.0112 0.0000 -0.0264 0.0000 0.0088 -0.0066 ( 53.40%) 0.7307* C 3 s( 11.68%)p 7.56( 88.24%)d 0.01( 0.08%) 0.0000 0.3417 -0.0062 -0.0027 -0.2993 -0.0093 0.0000 0.0000 -0.8903 0.0090 0.0000 0.0241 0.0000 0.0114 -0.0078 9. (1.98990) BD ( 2) C 2- C 3 ( 50.10%) 0.7078* C 2 s( 45.43%)p 1.20( 54.52%)d 0.00( 0.06%) 0.0000 0.6739 0.0097 -0.0024 0.5742 0.0169 0.0000 0.0000 0.4638 -0.0092 0.0000 0.0139 0.0000 0.0161 -0.0100 ( 49.90%) 0.7064* C 3 s( 40.11%)p 1.49( 59.79%)d 0.00( 0.09%) 0.0000 0.6333 -0.0050 0.0035 -0.6262 -0.0053 0.0000 0.0000 0.4537 -0.0034 0.0000 -0.0126 0.0000 0.0237 -0.0139 10. (1.97953) BD ( 3) C 2- C 3 ( 52.02%) 0.7213* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0280 -0.0001 0.0000 0.0234 0.0000 -0.0002 0.0000 0.0000 ( 47.98%) 0.6926* C 3 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 0.9996 0.0024 -0.0001 0.0000 -0.0299 0.0000 0.0007 0.0000 0.0000 11. (1.98975) BD ( 1) C 3- H 4 ( 62.15%) 0.7884* C 3 s( 48.05%)p 1.08( 51.87%)d 0.00( 0.08%) 0.0000 0.6931 0.0055 -0.0009 0.7198 0.0101 0.0000 0.0000 0.0244 0.0001 0.0000 0.0024 0.0000 0.0242 -0.0144 ( 37.85%) 0.6152* H 4 s(100.00%) 1.0000 0.0017 ---------------- non-Lewis ---------------------------------------------------- 12. (0.00965) BD*( 1) N 1- C 2 ( 40.55%) 0.6368* N 1 s( 34.89%)p 1.86( 65.00%)d 0.00( 0.11%) 0.0000 -0.5906 0.0078 -0.0018 -0.8050 -0.0170 0.0000 0.0000 -0.0395 0.0027 0.0000 -0.0137 0.0000 -0.0235 0.0198 ( 59.45%) -0.7710* C 2 s( 43.69%)p 1.29( 56.23%)d 0.00( 0.09%) 0.0000 -0.6608 0.0120 -0.0062 0.7478 0.0429 0.0000 0.0000 0.0341 0.0107 0.0000 -0.0020 0.0000 -0.0246 0.0158 13. (0.01176) BD*( 1) N 1- H 5 ( 29.20%) 0.5404* N 1 s( 25.42%)p 2.93( 74.47%)d 0.00( 0.11%) 0.0000 -0.5041 -0.0022 0.0017 0.3842 0.0227 0.7064 0.0122 -0.3120 0.0045 -0.0086 0.0115 0.0269 0.0130 0.0050 ( 70.80%) -0.8414* H 5 s(100.00%) -1.0000 0.0045 14. (0.01176) BD*( 1) N 1- H 6 ( 29.20%) 0.5404* N 1 s( 25.42%)p 2.93( 74.47%)d 0.00( 0.11%) 0.0000 -0.5041 -0.0022 0.0017 0.3842 0.0227 -0.7065 -0.0122 -0.3119 0.0045 0.0086 0.0115 -0.0269 0.0130 0.0050 ( 70.80%) -0.8414* H 6 s(100.00%) -1.0000 0.0045 15. (0.10905) BD*( 1) C 2- C 3 ( 53.40%) 0.7307* C 2 s( 10.75%)p 8.29( 89.17%)d 0.01( 0.08%) 0.0000 0.3278 -0.0058 -0.0049 0.3304 -0.0020 0.0000 0.0000 -0.8845 0.0112 0.0000 -0.0264 0.0000 0.0088 -0.0066 ( 46.60%) -0.6827* C 3 s( 11.68%)p 7.56( 88.24%)d 0.01( 0.08%) 0.0000 0.3417 -0.0062 -0.0027 -0.2993 -0.0093 0.0000 0.0000 -0.8903 0.0090 0.0000 0.0241 0.0000 0.0114 -0.0078 16. (0.04534) BD*( 2) C 2- C 3 ( 49.90%) 0.7064* C 2 s( 45.43%)p 1.20( 54.52%)d 0.00( 0.06%) 0.0000 0.6739 0.0097 -0.0024 0.5742 0.0169 0.0000 0.0000 0.4638 -0.0092 0.0000 0.0139 0.0000 0.0161 -0.0100 ( 50.10%) -0.7078* C 3 s( 40.11%)p 1.49( 59.79%)d 0.00( 0.09%) 0.0000 0.6333 -0.0050 0.0035 -0.6262 -0.0053 0.0000 0.0000 0.4537 -0.0034 0.0000 -0.0126 0.0000 0.0237 -0.0139 17. (0.02723) BD*( 3) C 2- C 3 ( 47.98%) 0.6926* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9993 0.0280 0.0001 0.0000 -0.0234 0.0000 0.0002 0.0000 0.0000 ( 52.02%) -0.7213* C 3 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 -0.9996 -0.0024 0.0001 0.0000 0.0299 0.0000 -0.0007 0.0000 0.0000 18. (0.00537) BD*( 1) C 3- H 4 ( 37.85%) 0.6152* C 3 s( 48.05%)p 1.08( 51.87%)d 0.00( 0.08%) 0.0000 -0.6931 -0.0055 0.0009 -0.7198 -0.0101 0.0000 0.0000 -0.0244 -0.0001 0.0000 -0.0024 0.0000 -0.0242 0.0144 ( 62.15%) -0.7884* H 4 s(100.00%) -1.0000 -0.0017 19. (0.00213) RY ( 1) N 1 s( 5.88%)p14.07( 82.71%)d 1.94( 11.41%) 0.0000 -0.0016 0.2395 0.0382 -0.0013 0.0662 0.0000 0.0001 0.0294 0.9066 0.0000 0.3369 0.0000 -0.0148 0.0189 20. (0.00085) RY ( 2) N 1 s( 0.00%)p 1.00( 43.65%)d 1.29( 56.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.6607 0.0000 0.0000 0.7485 0.0000 -0.0571 0.0000 0.0000 21. (0.00036) RY ( 3) N 1 s( 35.54%)p 1.67( 59.37%)d 0.14( 5.09%) 0.0000 -0.0090 0.5960 -0.0097 0.0229 -0.7672 0.0000 0.0000 -0.0142 -0.0661 0.0000 -0.0799 0.0000 0.1977 -0.0734 22. (0.00000) RY ( 4) N 1 s( 42.75%)p 0.53( 22.51%)d 0.81( 34.73%) 23. (0.00000) RY ( 5) N 1 s( 0.00%)p 1.00( 56.22%)d 0.78( 43.78%) 24. (0.00000) RY ( 6) N 1 s( 6.02%)p 2.65( 15.97%)d12.95( 78.00%) 25. (0.00000) RY ( 7) N 1 s( 48.13%)p 0.03( 1.52%)d 1.05( 50.35%) 26. (0.00000) RY ( 8) N 1 s( 55.16%)p 0.30( 16.30%)d 0.52( 28.54%) 27. (0.00000) RY ( 9) N 1 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 28. (0.00000) RY (10) N 1 s( 6.59%)p 0.27( 1.79%)d13.89( 91.61%) 29. (0.00255) RY ( 1) C 2 s( 0.00%)p 1.00( 74.92%)d 0.33( 25.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0360 0.8648 0.0000 -0.0001 -0.4995 0.0001 0.0363 0.0000 0.0000 30. (0.00246) RY ( 2) C 2 s( 0.12%)p99.99( 18.05%)d99.99( 81.83%) 0.0000 0.0046 0.0288 0.0189 -0.0134 0.3890 0.0000 -0.0001 -0.0339 -0.1668 0.0001 0.9035 0.0000 -0.0085 0.0430 31. (0.00168) RY ( 3) C 2 s( 21.79%)p 3.26( 71.04%)d 0.33( 7.17%) 0.0000 -0.0174 0.4638 0.0503 0.0297 -0.7812 0.0000 0.0000 -0.0082 -0.3150 0.0000 0.2631 0.0000 0.0497 -0.0026 32. (0.00055) RY ( 4) C 2 s( 24.93%)p 2.93( 72.91%)d 0.09( 2.16%) 0.0000 0.0102 0.4625 0.1877 -0.0093 -0.0119 0.0000 0.0001 0.0024 0.8538 0.0000 0.1433 0.0000 -0.0314 0.0084 33. (0.00000) RY ( 5) C 2 s( 6.43%)p 0.75( 4.82%)d13.80( 88.75%) 34. (0.00000) RY ( 6) C 2 s( 52.09%)p 0.55( 28.85%)d 0.37( 19.06%) 35. (0.00000) RY ( 7) C 2 s( 0.00%)p 1.00( 25.03%)d 2.99( 74.97%) 36. (0.00000) RY ( 8) C 2 s( 90.93%)p 0.05( 4.36%)d 0.05( 4.70%) 37. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 38. (0.00000) RY (10) C 2 s( 3.85%)p 0.01( 0.05%)d24.97( 96.10%) 39. (0.00092) RY ( 1) C 3 s( 11.22%)p 7.80( 87.53%)d 0.11( 1.25%) 0.0000 -0.0029 0.3342 0.0231 -0.0053 0.2271 0.0000 0.0001 0.0035 0.9076 0.0000 -0.0937 0.0000 0.0483 -0.0366 40. (0.00036) RY ( 2) C 3 s( 60.00%)p 0.61( 36.68%)d 0.06( 3.33%) 0.0000 -0.0049 0.7744 -0.0162 -0.0133 0.4572 0.0000 0.0000 -0.0062 -0.3969 0.0000 0.1138 0.0000 0.1256 -0.0673 41. (0.00004) RY ( 3) C 3 s( 95.43%)p 0.00( 0.24%)d 0.05( 4.33%) 42. (0.00001) RY ( 4) C 3 s( 0.00%)p 1.00( 73.30%)d 0.36( 26.70%) 43. (0.00000) RY ( 5) C 3 s( 2.20%)p 1.55( 3.42%)d42.85( 94.38%) 44. (0.00000) RY ( 6) C 3 s( 21.01%)p 1.94( 40.81%)d 1.82( 38.18%) 45. (0.00000) RY ( 7) C 3 s( 0.00%)p 1.00( 26.77%)d 2.74( 73.23%) 46. (0.00000) RY ( 8) C 3 s( 10.19%)p 3.05( 31.07%)d 5.76( 58.74%) 47. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 48. (0.00000) RY (10) C 3 s( 0.11%)p 2.94( 0.34%)d99.99( 99.55%) 49. (0.00018) RY ( 1) H 4 s(100.00%) -0.0017 1.0000 50. (0.00134) RY ( 1) H 5 s(100.00%) 0.0045 1.0000 51. (0.00134) RY ( 1) H 6 s(100.00%) 0.0045 1.0000 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 =============================================================================== 4. LP ( 1) N 1 -- -- 166.6 180.0 -- -- -- -- 8. BD ( 1) C 2- C 3 89.6 0.0 153.2 0.0 63.5 153.7 180.0 63.3 9. BD ( 2) C 2- C 3 89.6 0.0 56.2 0.0 33.4 59.3 180.0 31.1 10. BD ( 3) C 2- C 3 89.6 0.0 90.0 270.9 89.1 90.0 269.1 89.1 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 4. LP ( 1) N 1 15. BD*( 1) C 2- C 3 12.43 0.61 0.077 4. LP ( 1) N 1 16. BD*( 2) C 2- C 3 7.08 1.11 0.079 4. LP ( 1) N 1 30. RY ( 2) C 2 1.98 2.30 0.060 5. BD ( 1) N 1- C 2 15. BD*( 1) C 2- C 3 2.75 1.04 0.048 5. BD ( 1) N 1- C 2 16. BD*( 2) C 2- C 3 6.73 1.55 0.091 5. BD ( 1) N 1- C 2 18. BD*( 1) C 3- H 4 0.98 1.23 0.031 6. BD ( 1) N 1- H 5 15. BD*( 1) C 2- C 3 3.31 0.92 0.049 6. BD ( 1) N 1- H 5 16. BD*( 2) C 2- C 3 1.84 1.43 0.046 6. BD ( 1) N 1- H 5 17. BD*( 3) C 2- C 3 4.89 0.74 0.054 6. BD ( 1) N 1- H 5 29. RY ( 1) C 2 1.32 1.63 0.041 7. BD ( 1) N 1- H 6 15. BD*( 1) C 2- C 3 3.31 0.92 0.049 7. BD ( 1) N 1- H 6 16. BD*( 2) C 2- C 3 1.84 1.43 0.046 7. BD ( 1) N 1- H 6 17. BD*( 3) C 2- C 3 4.89 0.74 0.054 7. BD ( 1) N 1- H 6 29. RY ( 1) C 2 1.32 1.63 0.041 8. BD ( 1) C 2- C 3 12. BD*( 1) N 1- C 2 2.45 0.84 0.040 8. BD ( 1) C 2- C 3 13. BD*( 1) N 1- H 5 0.88 0.80 0.024 8. BD ( 1) C 2- C 3 14. BD*( 1) N 1- H 6 0.88 0.80 0.024 8. BD ( 1) C 2- C 3 15. BD*( 1) C 2- C 3 0.87 0.66 0.021 8. BD ( 1) C 2- C 3 18. BD*( 1) C 3- H 4 0.68 0.85 0.022 8. BD ( 1) C 2- C 3 19. RY ( 1) N 1 1.08 1.22 0.032 9. BD ( 2) C 2- C 3 12. BD*( 1) N 1- C 2 3.90 1.08 0.058 9. BD ( 2) C 2- C 3 18. BD*( 1) C 3- H 4 2.81 1.09 0.049 10. BD ( 3) C 2- C 3 13. BD*( 1) N 1- H 5 2.90 0.72 0.041 10. BD ( 3) C 2- C 3 14. BD*( 1) N 1- H 6 2.90 0.72 0.041 10. BD ( 3) C 2- C 3 20. RY ( 2) N 1 0.77 1.96 0.035 11. BD ( 1) C 3- H 4 12. BD*( 1) N 1- C 2 4.27 1.01 0.059 11. BD ( 1) C 3- H 4 15. BD*( 1) C 2- C 3 2.37 0.84 0.040 11. BD ( 1) C 3- H 4 16. BD*( 2) C 2- C 3 5.65 1.34 0.078 11. BD ( 1) C 3- H 4 31. RY ( 3) C 2 1.23 1.86 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H3N) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 2.00000 -14.36319 2. CR ( 1) C 2 2.00000 -10.20587 3. CR ( 1) C 3 2.00000 -10.16321 4. LP ( 1) N 1 1.86479 -0.28881 15(v),16(v),30(v) 5. BD ( 1) N 1- C 2 1.99326 -0.72430 16(g),15(g),18(v) 6. BD ( 1) N 1- H 5 1.97872 -0.60766 17(v),15(v),16(v),29(v) 7. BD ( 1) N 1- H 6 1.97872 -0.60766 17(v),15(v),16(v),29(v) 8. BD ( 1) C 2- C 3 1.99039 -0.34813 12(g),19(v),13(v),14(v) 15(g),18(g) 9. BD ( 2) C 2- C 3 1.98990 -0.58929 12(g),18(g) 10. BD ( 3) C 2- C 3 1.97953 -0.26761 13(v),14(v),20(v) 11. BD ( 1) C 3- H 4 1.98975 -0.52093 16(g),12(v),15(g),31(v) ------ non-Lewis ---------------------------------- 12. BD*( 1) N 1- C 2 0.00965 0.48788 13. BD*( 1) N 1- H 5 0.01176 0.44961 14. BD*( 1) N 1- H 6 0.01176 0.44961 15. BD*( 1) C 2- C 3 0.10905 0.31672 16. BD*( 2) C 2- C 3 0.04534 0.82183 17. BD*( 3) C 2- C 3 0.02723 0.13067 18. BD*( 1) C 3- H 4 0.00537 0.50348 19. RY ( 1) N 1 0.00213 0.86797 20. RY ( 2) N 1 0.00085 1.69273 21. RY ( 3) N 1 0.00036 1.49152 22. RY ( 4) N 1 0.00000 2.22505 23. RY ( 5) N 1 0.00000 1.33131 24. RY ( 6) N 1 0.00000 1.77631 25. RY ( 7) N 1 0.00000 2.91992 26. RY ( 8) N 1 0.00000 2.00982 27. RY ( 9) N 1 0.00000 1.94452 28. RY (10) N 1 0.00000 2.00332 29. RY ( 1) C 2 0.00255 1.02064 30. RY ( 2) C 2 0.00246 2.00816 31. RY ( 3) C 2 0.00168 1.33937 32. RY ( 4) C 2 0.00055 0.97481 33. RY ( 5) C 2 0.00000 2.95258 34. RY ( 6) C 2 0.00000 1.24636 35. RY ( 7) C 2 0.00000 1.84974 36. RY ( 8) C 2 0.00000 3.42665 37. RY ( 9) C 2 0.00000 1.75364 38. RY (10) C 2 0.00000 1.82132 39. RY ( 1) C 3 0.00092 0.89776 40. RY ( 2) C 3 0.00036 2.09178 41. RY ( 3) C 3 0.00004 2.72019 42. RY ( 4) C 3 0.00001 0.94557 43. RY ( 5) C 3 0.00000 2.70974 44. RY ( 6) C 3 0.00000 1.37452 45. RY ( 7) C 3 0.00000 1.68839 46. RY ( 8) C 3 0.00000 1.75546 47. RY ( 9) C 3 0.00000 1.76923 48. RY (10) C 3 0.00000 1.76773 49. RY ( 1) H 4 0.00018 0.57294 50. RY ( 1) H 5 0.00134 0.59133 51. RY ( 1) H 6 0.00134 0.59133 ------------------------------- Total Lewis 21.76507 ( 98.9321%) Valence non-Lewis 0.22016 ( 1.0007%) Rydberg non-Lewis 0.01477 ( 0.0672%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 1 END BOND S 1 2 S 1 5 S 1 6 T 2 3 S 3 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 966214 words of 99980070 available 5 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 11 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.23493, f(w)=0.96027 converged after 38 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.23493 0.02622 0.96027 0.97091 0.97091 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. N 1 1 0 0 1 1 2. C 1 0 3 0 0 0 3. C 0 3 0 1 0 0 4. H 0 0 1 0 0 0 5. H 1 0 0 0 0 0 6. H 1 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 88.65 2 (2) 6.82 N 1- C 2, ( C 2- C 3), ( N 1), C 3 3 (2) 0.99 N 1- C 2, ( N 1- H 5), ( C 2- C 3), C 3 4 (2) 0.99 N 1- C 2, ( N 1- H 6), ( C 2- C 3), C 3 5 0.54 N 1- C 2, ( N 1- H 5), ( C 2- C 3), H 5 6 0.54 N 1- C 2, ( N 1- H 6), ( C 2- C 3), H 6 7 0.44 ( N 1- C 2), ( C 2- C 3), N 1, C 2 8 0.34 ( C 2- C 3), ( C 3- H 4), C 3, H 4 9 (2) 0.33 ( C 2- C 3), ( C 3- H 4), C 2, C 3 10 (2) 0.26 ( N 1- C 2), ( C 2- C 3), C 2, C 3 11 0.11 ( N 1- C 2), C 2- C 3, ( C 3- H 4), N 1 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. N t 0.9374 1.0905 0.0000 0.0000 0.9848 0.9848 c --- 0.8073 0.0000 0.0000 0.5752 0.5752 i --- 0.2832 0.0000 0.0000 0.4096 0.4096 2. C t 1.0905 0.0103 2.8887 0.0000 0.0000 0.0000 c 0.8073 --- 2.7823 0.0000 0.0000 0.0000 i 0.2832 --- 0.1064 0.0000 0.0000 0.0000 3. C t 0.0000 2.8887 0.0972 0.9922 0.0000 0.0000 c 0.0000 2.7823 --- 0.7511 0.0000 0.0000 i 0.0000 0.1064 --- 0.2412 0.0000 0.0000 4. H t 0.0000 0.0000 0.9922 0.0034 0.0000 0.0000 c 0.0000 0.0000 0.7511 --- 0.0000 0.0000 i 0.0000 0.0000 0.2412 --- 0.0000 0.0000 5. H t 0.9848 0.0000 0.0000 0.0000 0.0054 0.0000 c 0.5752 0.0000 0.0000 0.0000 --- 0.0000 i 0.4096 0.0000 0.0000 0.0000 --- 0.0000 6. H t 0.9848 0.0000 0.0000 0.0000 0.0000 0.0054 c 0.5752 0.0000 0.0000 0.0000 0.0000 --- i 0.4096 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 3.0600 1.9577 1.1023 2. C 3.9792 3.5896 0.3896 3. C 3.8810 3.5334 0.3476 4. H 0.9922 0.7511 0.2412 5. H 0.9848 0.5752 0.4096 6. H 0.9848 0.5752 0.4096 $NRTSTR STR ! Wgt = 88.65% LONE 1 1 END BOND S 1 2 S 1 5 S 1 6 T 2 3 S 3 4 END END $END Maximum scratch memory used by NBO was 1112831 words Maximum scratch memory used by G09NBO was 21614 words Read Unf file /scratch/webmo-13362/112077/Gau-28050.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C2H3N aminoacetylene Cs NAtoms= 6 NBasis= 51 NBsUse= 51 ICharg= 0 Multip= 1 NE= 22 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= 6 LenBuf= 4000 N= 6 0 0 0 0 Recovered energy= -132.678036398 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C2H3N1\BESSELMAN\24-Apr-2017\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C2H3N aminoacetylene Cs\\0,1\N,0,0.,0.,0.\C,0,1.355683,0.00000494,0.0 89032\C,0,2.565058,0.00000531,0.096984\H,0,3.628707,0.00000761,0.13885 7\H,0,-0.440487,-0.83505593,0.373848\H,0,-0.44048691,0.83509807,0.3737 5398\\Version=EM64L-G09RevD.01\State=1-A\HF=-132.6780364\RMSD=3.484e-0 9\Dipole=-0.5358609,0.0000289,0.5121738\Quadrupole=3.0477043,-0.356134 8,-2.6915695,-0.000089,-1.5769982,-0.0001314\PG=C01 [X(C2H3N1)]\\@ ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 0 hours 0 minutes 18.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:15:46 2017.