Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112148/Gau-6660.inp" -scrdir="/scratch/webmo-13362/112148/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6661. 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; ------------------- CNS(-1) thiocyanate ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C S 1 B1 N 1 B2 2 A1 Variables: B1 1.6764 B2 1.18067 A1 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 16 0 0.000000 0.000000 1.676404 3 7 0 0.000000 0.000000 -1.180671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 1.676404 0.000000 3 N 1.180671 2.857075 0.000000 Stoichiometry CNS(1-) Framework group C*V[C*(NCS)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.639923 2 16 0 0.000000 0.000000 1.036481 3 7 0 0.000000 0.000000 -1.820594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 5.8987624 5.8987624 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 0.3047524880D+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 **** 2 0 S 6 1.00 0.000000000000 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 SP 6 1.00 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 SP 3 1.00 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 SP 1 1.00 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+00 0.1000000000D+01 **** 3 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 **** There are 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 69.8722175293 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 49 RedAO= T EigKep= 6.41D-03 NBF= 26 3 10 10 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 26 3 10 10 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=1650672. 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) = -491.099519199 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -88.63951 -14.09439 -10.01997 -7.70017 -5.66649 Alpha occ. eigenvalues -- -5.65781 -5.65781 -0.66653 -0.50841 -0.22191 Alpha occ. eigenvalues -- -0.13730 -0.13730 -0.13651 -0.01507 -0.01507 Alpha virt. eigenvalues -- 0.27235 0.27235 0.28678 0.37864 0.54167 Alpha virt. eigenvalues -- 0.57671 0.57671 0.75610 0.78200 0.78200 Alpha virt. eigenvalues -- 0.88413 0.97517 0.97517 0.99065 1.02466 Alpha virt. eigenvalues -- 1.02467 1.11234 1.11234 1.21855 1.40206 Alpha virt. eigenvalues -- 1.69505 1.75558 1.75558 1.84052 1.84052 Alpha virt. eigenvalues -- 2.17811 2.17811 2.81229 2.81229 2.82903 Alpha virt. eigenvalues -- 3.21074 4.03434 4.16965 4.49679 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -88.63951 -14.09439 -10.01997 -7.70017 -5.66649 1 1 C 1S 0.00001 0.00008 0.99268 -0.00012 0.00010 2 2S 0.00018 0.00030 0.04904 0.00028 -0.00133 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00011 0.00057 0.00027 -0.00052 0.00053 6 3S -0.00109 -0.00169 -0.00636 0.01003 -0.00882 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00149 0.00125 -0.00597 -0.01404 0.02361 10 4XX 0.00002 0.00006 -0.01005 -0.00006 -0.00027 11 4YY 0.00002 0.00006 -0.01005 -0.00006 -0.00027 12 4ZZ -0.00030 -0.00128 -0.00835 -0.00065 0.00173 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 S 1S 0.99611 -0.00001 0.00000 -0.27976 -0.00220 17 2S 0.01486 0.00001 0.00003 1.02214 0.00790 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00009 0.00004 -0.00005 -0.00705 0.99014 21 3S -0.02421 -0.00040 0.00062 0.07828 -0.00111 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00021 -0.00013 -0.00005 -0.00312 0.03465 25 4S 0.00237 -0.00019 0.00446 -0.01051 -0.00960 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00013 0.00012 -0.00279 -0.00102 -0.00380 29 5XX 0.00850 0.00008 -0.00017 -0.01782 0.00031 30 5YY 0.00850 0.00008 -0.00017 -0.01782 0.00031 31 5ZZ 0.00849 0.00036 -0.00065 -0.01607 -0.00358 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 N 1S -0.00003 0.99279 -0.00047 0.00042 -0.00057 36 2S -0.00007 0.03451 0.00007 0.00161 -0.00231 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00011 0.00191 -0.00026 0.00007 -0.00032 40 3S 0.00184 0.00517 -0.00488 -0.01817 0.02589 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00061 0.00069 -0.00222 -0.00606 0.00802 44 4XX -0.00009 -0.00826 0.00009 0.00089 -0.00106 45 4YY -0.00009 -0.00826 0.00009 0.00089 -0.00106 46 4ZZ 0.00002 -0.00717 0.00001 0.00066 -0.00120 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -5.65781 -5.65781 -0.66653 -0.50841 -0.22191 1 1 C 1S 0.00000 0.00000 -0.15639 -0.06055 0.11765 2 2S 0.00000 0.00000 0.29790 0.12750 -0.25318 3 2PX 0.00000 -0.00036 0.00000 0.00000 0.00000 4 2PY -0.00036 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.18389 0.26274 -0.18022 6 3S 0.00000 0.00000 0.12797 0.14200 -0.32766 7 3PX 0.00000 0.00075 0.00000 0.00000 0.00000 8 3PY 0.00075 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.06949 0.00997 -0.04467 10 4XX 0.00000 0.00000 -0.02051 -0.00332 0.00559 11 4YY 0.00000 0.00000 -0.02051 -0.00332 0.00559 12 4ZZ 0.00000 0.00000 0.01643 0.01237 0.00270 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00073 0.00000 0.00000 0.00000 15 4YZ -0.00073 0.00000 0.00000 0.00000 0.00000 16 2 S 1S 0.00000 0.00000 0.01107 0.06531 0.04143 17 2S 0.00000 0.00000 -0.05228 -0.29872 -0.19482 18 2PX 0.00000 0.99130 0.00000 0.00000 0.00000 19 2PY 0.99130 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.02030 0.06520 -0.16050 21 3S 0.00000 0.00000 0.09231 0.60622 0.40239 22 3PX 0.00000 0.02898 0.00000 0.00000 0.00000 23 3PY 0.02898 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.04121 -0.15326 0.39240 25 4S 0.00000 0.00000 -0.01064 0.21675 0.33167 26 4PX 0.00000 -0.00831 0.00000 0.00000 0.00000 27 4PY -0.00831 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.02027 -0.00085 0.11689 29 5XX 0.00000 0.00000 -0.00682 -0.02384 0.01389 30 5YY 0.00000 0.00000 -0.00682 -0.02384 0.01389 31 5ZZ 0.00000 0.00000 0.01318 0.03295 -0.05372 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 -0.00055 0.00000 0.00000 0.00000 34 5YZ -0.00055 0.00000 0.00000 0.00000 0.00000 35 3 N 1S 0.00000 0.00000 -0.17690 0.06688 -0.07762 36 2S 0.00000 0.00000 0.35165 -0.13349 0.15827 37 2PX 0.00000 -0.00018 0.00000 0.00000 0.00000 38 2PY -0.00018 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.18794 -0.04888 -0.11939 40 3S 0.00000 0.00000 0.37538 -0.17901 0.29869 41 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 42 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.06296 -0.02118 -0.05884 44 4XX 0.00000 0.00000 -0.01613 0.00708 -0.00440 45 4YY 0.00000 0.00000 -0.01613 0.00708 -0.00440 46 4ZZ 0.00000 0.00000 0.00836 -0.00088 -0.01576 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 -0.00019 0.00000 0.00000 0.00000 49 4YZ -0.00019 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.13730 -0.13730 -0.13651 -0.01507 -0.01507 1 1 C 1S 0.00000 0.00000 -0.04564 0.00000 0.00000 2 2S 0.00000 0.00000 0.09248 0.00000 0.00000 3 2PX 0.00000 0.39887 0.00000 0.00000 -0.07807 4 2PY 0.39887 0.00000 0.00000 -0.07807 0.00000 5 2PZ 0.00000 0.00000 -0.29441 0.00000 0.00000 6 3S 0.00000 0.00000 -0.02739 0.00000 0.00000 7 3PX 0.00000 0.23236 0.00000 0.00000 -0.05134 8 3PY 0.23236 0.00000 0.00000 -0.05134 0.00000 9 3PZ 0.00000 0.00000 0.07100 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.00491 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.00491 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.02441 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00731 0.00000 0.00000 0.03464 15 4YZ -0.00731 0.00000 0.00000 0.03464 0.00000 16 2 S 1S 0.00000 0.00000 0.00829 0.00000 0.00000 17 2S 0.00000 0.00000 -0.04382 0.00000 0.00000 18 2PX 0.00000 -0.10413 0.00000 0.00000 -0.22499 19 2PY -0.10413 0.00000 0.00000 -0.22499 0.00000 20 2PZ 0.00000 0.00000 -0.09577 0.00000 0.00000 21 3S 0.00000 0.00000 0.06536 0.00000 0.00000 22 3PX 0.00000 0.25993 0.00000 0.00000 0.58243 23 3PY 0.25993 0.00000 0.00000 0.58243 0.00000 24 3PZ 0.00000 0.00000 0.24933 0.00000 0.00000 25 4S 0.00000 0.00000 0.05795 0.00000 0.00000 26 4PX 0.00000 0.13382 0.00000 0.00000 0.41973 27 4PY 0.13382 0.00000 0.00000 0.41973 0.00000 28 4PZ 0.00000 0.00000 0.12207 0.00000 0.00000 29 5XX 0.00000 0.00000 0.00883 0.00000 0.00000 30 5YY 0.00000 0.00000 0.00883 0.00000 0.00000 31 5ZZ 0.00000 0.00000 -0.02403 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 -0.03548 0.00000 0.00000 -0.00942 34 5YZ -0.03548 0.00000 0.00000 -0.00942 0.00000 35 3 N 1S 0.00000 0.00000 0.09761 0.00000 0.00000 36 2S 0.00000 0.00000 -0.20231 0.00000 0.00000 37 2PX 0.00000 0.36261 0.00000 0.00000 -0.30700 38 2PY 0.36261 0.00000 0.00000 -0.30700 0.00000 39 2PZ 0.00000 0.00000 0.47470 0.00000 0.00000 40 3S 0.00000 0.00000 -0.32296 0.00000 0.00000 41 3PX 0.00000 0.21139 0.00000 0.00000 -0.24059 42 3PY 0.21139 0.00000 0.00000 -0.24059 0.00000 43 3PZ 0.00000 0.00000 0.32290 0.00000 0.00000 44 4XX 0.00000 0.00000 -0.00377 0.00000 0.00000 45 4YY 0.00000 0.00000 -0.00377 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.04518 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.02794 0.00000 0.00000 -0.01418 49 4YZ 0.02794 0.00000 0.00000 -0.01418 0.00000 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N 1S 0.00001 -0.00104 0.00000 0.00000 0.00000 36 2S -0.00091 0.00779 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00627 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00627 39 2PZ -0.00171 -0.00809 0.00000 0.00000 0.00000 40 3S -0.00221 0.01069 0.00000 0.00000 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00429 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00429 43 3PZ -0.00294 -0.00624 0.00000 0.00000 0.00000 44 4XX 0.00003 -0.00004 0.00000 0.00000 0.00000 45 4YY 0.00008 -0.00004 0.00000 0.00000 0.00000 46 4ZZ -0.00022 -0.00100 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00057 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00057 16 17 18 19 20 16 2 S 1S 2.15336 17 2S -0.15748 2.35379 18 2PX 0.00000 0.00000 2.08828 19 2PY 0.00000 0.00000 0.00000 2.08828 20 2PZ 0.00000 0.00000 0.00000 0.00000 2.04004 21 3S 0.00024 -0.12108 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.08035 0.00000 0.00000 23 3PY 0.00000 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0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 1.09787 22 3PX 0.00000 0.81526 23 3PY 0.00000 0.00000 0.81526 24 3PZ 0.00000 0.00000 0.00000 0.48509 25 4S 0.44200 0.00000 0.00000 0.00000 0.32138 26 4PX 0.00000 0.35350 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.35350 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.09562 0.00000 29 5XX -0.01535 0.00000 0.00000 0.00000 0.00027 30 5YY -0.01535 0.00000 0.00000 0.00000 0.00027 31 5ZZ -0.00504 0.00000 0.00000 0.00000 -0.01431 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 36 2S 0.00000 0.00000 0.00000 -0.00012 0.00050 37 2PX 0.00000 -0.00008 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 -0.00008 0.00000 0.00000 39 2PZ -0.00012 0.00000 0.00000 -0.00087 -0.00143 40 3S 0.00106 0.00000 0.00000 -0.00410 0.00778 41 3PX 0.00000 -0.00283 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 -0.00283 0.00000 0.00000 43 3PZ -0.00138 0.00000 0.00000 -0.01316 -0.00224 44 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 46 4ZZ -0.00003 0.00000 0.00000 -0.00013 -0.00030 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4PX 0.38830 27 4PY 0.00000 0.38830 28 4PZ 0.00000 0.00000 0.05800 29 5XX 0.00000 0.00000 0.00000 0.00255 30 5YY 0.00000 0.00000 0.00000 0.00085 0.00255 31 5ZZ 0.00000 0.00000 0.00000 -0.00098 -0.00098 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 N 1S 0.00000 0.00000 0.00002 0.00000 0.00000 36 2S 0.00000 0.00000 -0.00021 0.00000 0.00000 37 2PX -0.00251 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 -0.00251 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 -0.00745 0.00000 0.00000 40 3S 0.00000 0.00000 -0.00158 0.00004 0.00004 41 3PX -0.01446 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 -0.01446 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 -0.02286 0.00011 0.00011 44 4XX 0.00000 0.00000 0.00024 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00024 0.00000 0.00000 46 4ZZ 0.00000 0.00000 -0.00109 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ -0.00010 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.00010 0.00000 0.00000 0.00000 31 32 33 34 35 31 5ZZ 0.01013 32 5XY 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00270 34 5YZ 0.00000 0.00000 0.00000 0.00270 35 3 N 1S 0.00000 0.00000 0.00000 0.00000 2.07389 36 2S 0.00000 0.00000 0.00000 0.00000 -0.03062 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 40 3S -0.00048 0.00000 0.00000 0.00000 -0.04399 41 3PX 0.00000 0.00000 0.00015 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00015 0.00000 43 3PZ -0.00073 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00049 45 4YY 0.00000 0.00000 0.00000 0.00000 -0.00049 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00030 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.41732 37 2PX 0.00000 0.45147 38 2PY 0.00000 0.00000 0.45147 39 2PZ 0.00000 0.00000 0.00000 0.55461 40 3S 0.41660 0.00000 0.00000 0.00000 0.73505 41 3PX 0.00000 0.15632 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.15632 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.17986 0.00000 44 4XX -0.00869 0.00000 0.00000 0.00000 -0.01006 45 4YY -0.00869 0.00000 0.00000 0.00000 -0.01006 46 4ZZ -0.01122 0.00000 0.00000 0.00000 -0.02156 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.20514 42 3PY 0.00000 0.20514 43 3PZ 0.00000 0.00000 0.22450 44 4XX 0.00000 0.00000 0.00000 0.00083 45 4YY 0.00000 0.00000 0.00000 0.00028 0.00083 46 4ZZ 0.00000 0.00000 0.00000 -0.00012 -0.00012 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 46 4ZZ 0.00483 47 4XY 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00196 49 4YZ 0.00000 0.00000 0.00000 0.00196 Gross orbital populations: 1 1 1 C 1S 1.99204 2 2S 0.73524 3 2PX 0.57272 4 2PY 0.57272 5 2PZ 0.79492 6 3S 0.47915 7 3PX 0.37053 8 3PY 0.37053 9 3PZ -0.01366 10 4XX -0.02622 11 4YY -0.02622 12 4ZZ 0.02293 13 4XY 0.00000 14 4XZ 0.02001 15 4YZ 0.02001 16 2 S 1S 1.99863 17 2S 1.98834 18 2PX 1.99102 19 2PY 1.99102 20 2PZ 1.98632 21 3S 1.38297 22 3PX 1.11302 23 3PY 1.11302 24 3PZ 0.77683 25 4S 0.56593 26 4PX 0.72682 27 4PY 0.72682 28 4PZ 0.19573 29 5XX -0.02212 30 5YY -0.02212 31 5ZZ 0.02090 32 5XY 0.00000 33 5XZ 0.00791 34 5YZ 0.00791 35 3 N 1S 1.99269 36 2S 0.82369 37 2PX 0.69952 38 2PY 0.69952 39 2PZ 0.89828 40 3S 1.03808 41 3PX 0.48678 42 3PY 0.48678 43 3PZ 0.46993 44 4XX -0.02018 45 4YY -0.02018 46 4ZZ -0.01188 47 4XY 0.00000 48 4XZ 0.01166 49 4YZ 0.01166 Condensed to atoms (all electrons): 1 2 3 1 C 4.755850 0.329682 0.799190 2 S 0.329682 16.307051 -0.087788 3 N 0.799190 -0.087788 6.854931 Mulliken charges: 1 1 C 0.115278 2 S -0.548945 3 N -0.566333 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.115278 2 S -0.548945 3 N -0.566333 Electronic spatial extent (au): = 222.4604 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.2642 Tot= 1.2642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2139 YY= -27.2139 ZZ= -38.9830 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9230 YY= 3.9230 ZZ= -7.8461 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 18.2848 XYY= 0.0000 XXY= 0.0000 XXZ= -2.1245 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1245 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0262 YYYY= -34.0262 ZZZZ= -302.5626 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.3421 XXZZ= -51.3761 YYZZ= -51.3761 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.987221752929D+01 E-N=-1.310359509038D+03 KE= 4.889582132934D+02 Symmetry A1 KE= 4.067471878308D+02 Symmetry A2 KE=-1.290372032028D-50 Symmetry B1 KE= 4.110551273131D+01 Symmetry B2 KE= 4.110551273131D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -88.639507 120.979028 2 O -14.094394 21.962962 3 O -10.019966 15.878845 4 O -7.700171 18.502177 5 O -5.666490 17.492969 6 O -5.657808 17.525513 7 O -5.657808 17.525513 8 O -0.666530 2.213818 9 O -0.508408 2.251829 10 O -0.221911 2.154085 11 O -0.137296 1.321306 12 O -0.137296 1.321306 13 O -0.136514 1.937881 14 O -0.015072 1.705938 15 O -0.015072 1.705938 16 V 0.272345 1.676405 17 V 0.272345 1.676405 18 V 0.286784 1.811255 19 V 0.378635 1.250579 20 V 0.541674 2.304280 21 V 0.576708 2.328017 22 V 0.576708 2.328017 23 V 0.756101 2.428969 24 V 0.782003 2.090830 25 V 0.782003 2.090830 26 V 0.884134 1.954606 27 V 0.975174 2.766091 28 V 0.975174 2.766091 29 V 0.990646 2.924270 30 V 1.024664 2.269645 31 V 1.024667 2.269645 32 V 1.112342 2.261782 33 V 1.112342 2.261782 34 V 1.218547 2.608018 35 V 1.402058 3.455004 36 V 1.695048 2.806869 37 V 1.755576 2.617037 38 V 1.755577 2.617037 39 V 1.840521 2.988665 40 V 1.840521 2.988665 41 V 2.178112 3.052708 42 V 2.178112 3.052708 43 V 2.812287 3.914803 44 V 2.812287 3.914803 45 V 2.829025 4.512695 46 V 3.210738 6.045550 47 V 4.034337 10.721081 48 V 4.169655 11.571881 49 V 4.496794 10.737410 Total kinetic energy from orbitals= 4.889582132934D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112148/Gau-6661.EIn" output file "/scratch/webmo-13362/112148/Gau-6661.EOu" message file "/scratch/webmo-13362/112148/Gau-6661.EMs" fchk file "/scratch/webmo-13362/112148/Gau-6661.EFC" mat. el file "/scratch/webmo-13362/112148/Gau-6661.EUF" Writing Wrt12E file "/scratch/webmo-13362/112148/Gau-6661.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 1225 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: CNS(-1) thiocyanate NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.01994 2 C 1 s Val( 2s) 0.94725 0.07069 3 C 1 s Ryd( 3s) 0.00511 1.14245 4 C 1 s Ryd( 4s) 0.00020 3.91615 5 C 1 px Val( 2p) 0.96341 0.10324 6 C 1 px Ryd( 3p) 0.00106 0.79691 7 C 1 py Val( 2p) 0.96341 0.10324 8 C 1 py Ryd( 3p) 0.00106 0.79691 9 C 1 pz Val( 2p) 1.05026 0.23626 10 C 1 pz Ryd( 3p) 0.02473 0.96823 11 C 1 dxy Ryd( 3d) 0.00000 1.94032 12 C 1 dxz Ryd( 3d) 0.00235 2.34327 13 C 1 dyz Ryd( 3d) 0.00235 2.34327 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.94032 15 C 1 dz2 Ryd( 3d) 0.00282 2.90978 16 S 2 s Cor( 1s) 2.00000 -87.95589 17 S 2 s Cor( 2s) 1.99999 -8.38333 18 S 2 s Val( 3s) 1.78584 -0.30962 19 S 2 s Ryd( 4s) 0.00470 0.60208 20 S 2 s Ryd( 5s) 0.00000 4.22480 21 S 2 px Cor( 2p) 2.00000 -5.65777 22 S 2 px Val( 3p) 1.81484 -0.00641 23 S 2 px Ryd( 4p) 0.00198 0.59254 24 S 2 py Cor( 2p) 2.00000 -5.65777 25 S 2 py Val( 3p) 1.81484 -0.00641 26 S 2 py Ryd( 4p) 0.00198 0.59254 27 S 2 pz Cor( 2p) 1.99997 -5.66648 28 S 2 pz Val( 3p) 1.04121 0.06821 29 S 2 pz Ryd( 4p) 0.00616 0.58353 30 S 2 dxy Ryd( 3d) 0.00000 1.02907 31 S 2 dxz Ryd( 3d) 0.00260 1.12511 32 S 2 dyz Ryd( 3d) 0.00260 1.12511 33 S 2 dx2y2 Ryd( 3d) 0.00000 1.02907 34 S 2 dz2 Ryd( 3d) 0.00762 1.41949 35 N 3 s Cor( 1s) 2.00000 -14.09430 36 N 3 s Val( 2s) 1.58179 -0.15358 37 N 3 s Ryd( 3s) 0.00252 1.85997 38 N 3 s Ryd( 4s) 0.00001 3.90436 39 N 3 px Val( 2p) 1.20867 0.07097 40 N 3 px Ryd( 3p) 0.00156 0.99235 41 N 3 py Val( 2p) 1.20867 0.07097 42 N 3 py Ryd( 3p) 0.00156 0.99235 43 N 3 pz Val( 2p) 1.53272 0.06354 44 N 3 pz Ryd( 3p) 0.00192 1.04795 45 N 3 dxy Ryd( 3d) 0.00000 1.98896 46 N 3 dxz Ryd( 3d) 0.00353 2.20100 47 N 3 dyz Ryd( 3d) 0.00353 2.20100 48 N 3 dx2y2 Ryd( 3d) 0.00000 1.98896 49 N 3 dz2 Ryd( 3d) 0.00519 2.80591 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.03601 2.00000 3.92433 0.03967 5.96399 S 2 -0.48433 9.99996 6.45672 0.02765 16.48433 N 3 -0.55168 2.00000 5.53186 0.01982 7.55168 ==================================================================== * Total * -1.00000 13.99995 15.91291 0.08714 30.00000 Natural Population --------------------------------------------------------- Core 13.99995 ( 99.9997% of 14) Valence 15.91291 ( 99.4557% of 16) Natural Minimal Basis 29.91286 ( 99.7095% of 30) Natural Rydberg Basis 0.08714 ( 0.2905% of 30) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.95)2p( 2.98)3s( 0.01)3p( 0.03)3d( 0.01) S 2 [core]3s( 1.79)3p( 4.67)3d( 0.01)4p( 0.01) N 3 [core]2s( 1.58)2p( 3.95)3p( 0.01)3d( 0.01) 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 28.36590 1.63410 7 4 0 4 2 2 2 2 1.81 29.57254 0.42746 7 4 0 4 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99995 (100.000% of 14) Valence Lewis 15.57259 ( 97.329% of 16) ================== ============================= Total Lewis 29.57254 ( 98.575% of 30) ----------------------------------------------------- Valence non-Lewis 0.38821 ( 1.294% of 30) Rydberg non-Lewis 0.03925 ( 0.131% of 30) ================== ============================= Total non-Lewis 0.42746 ( 1.425% of 30) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 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) S 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 3. (1.99999) CR ( 2) S 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 4. (2.00000) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 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 5. (2.00000) CR ( 4) S 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99997) CR ( 5) S 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) N 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 8. (1.98565) LP ( 1) S 2 s( 82.40%)p 0.21( 17.58%)d 0.00( 0.02%) 0.0000 0.0000 0.9077 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4192 0.0090 0.0000 0.0000 0.0000 0.0000 -0.0137 9. (1.81675) LP ( 2) S 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0260 0.0000 0.0000 0.0000 10. (1.81675) LP ( 3) S 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0260 0.0000 0.0000 11. (1.96244) LP ( 1) N 3 s( 52.78%)p 0.89( 47.16%)d 0.00( 0.06%) 0.0000 0.7262 0.0194 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.6863 0.0256 0.0000 0.0000 0.0000 0.0000 -0.0245 12. (1.99791) BD ( 1) C 1- S 2 ( 57.55%) 0.7586* C 1 s( 51.32%)p 0.94( 48.49%)d 0.00( 0.19%) 0.0000 0.7157 0.0311 -0.0024 0.0000 0.0000 0.0000 0.0000 0.6963 0.0033 0.0000 0.0000 0.0000 0.0000 0.0435 ( 42.45%) 0.6515* S 2 s( 17.95%)p 4.52( 81.20%)d 0.05( 0.85%) 0.0000 0.0000 0.4177 -0.0708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8972 -0.0838 0.0000 0.0000 0.0000 0.0000 0.0924 13. (1.99843) BD ( 1) C 1- N 3 ( 42.13%) 0.6491* C 1 s( 48.40%)p 1.06( 51.51%)d 0.00( 0.09%) 0.0000 0.6945 -0.0403 0.0054 0.0000 0.0000 0.0000 0.0000 -0.7135 -0.0775 0.0000 0.0000 0.0000 0.0000 0.0299 ( 57.87%) 0.7607* N 3 s( 47.21%)p 1.11( 52.44%)d 0.01( 0.35%) 0.0000 0.6862 -0.0355 0.0006 0.0000 0.0000 0.0000 0.0000 0.7238 0.0215 0.0000 0.0000 0.0000 0.0000 0.0587 14. (1.99733) BD ( 2) C 1- N 3 ( 43.17%) 0.6570* C 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0311 0.0000 0.0000 0.0000 ( 56.83%) 0.7539* N 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.9984 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0541 0.0000 0.0000 0.0000 15. (1.99733) BD ( 3) C 1- N 3 ( 43.17%) 0.6570* C 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0122 0.0000 0.0000 0.0000 0.0000 -0.0311 0.0000 0.0000 ( 56.83%) 0.7539* N 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0162 0.0000 0.0000 0.0000 0.0000 0.0541 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 16. (0.01981) BD*( 1) C 1- S 2 ( 42.45%) 0.6515* C 1 s( 51.32%)p 0.94( 48.49%)d 0.00( 0.19%) 0.0000 0.7157 0.0311 -0.0024 0.0000 0.0000 0.0000 0.0000 0.6963 0.0033 0.0000 0.0000 0.0000 0.0000 0.0435 ( 57.55%) -0.7586* S 2 s( 17.95%)p 4.52( 81.20%)d 0.05( 0.85%) 0.0000 0.0000 0.4177 -0.0708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8972 -0.0838 0.0000 0.0000 0.0000 0.0000 0.0924 17. (0.01130) BD*( 1) C 1- N 3 ( 57.87%) 0.7607* C 1 s( 48.40%)p 1.06( 51.51%)d 0.00( 0.09%) 0.0000 0.6945 -0.0403 0.0054 0.0000 0.0000 0.0000 0.0000 -0.7135 -0.0775 0.0000 0.0000 0.0000 0.0000 0.0299 ( 42.13%) -0.6491* N 3 s( 47.21%)p 1.11( 52.44%)d 0.01( 0.35%) 0.0000 0.6862 -0.0355 0.0006 0.0000 0.0000 0.0000 0.0000 0.7238 0.0215 0.0000 0.0000 0.0000 0.0000 0.0587 18. (0.17855) BD*( 2) C 1- N 3 ( 56.83%) 0.7539* C 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0311 0.0000 0.0000 0.0000 ( 43.17%) -0.6570* N 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.9984 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0541 0.0000 0.0000 0.0000 19. (0.17855) BD*( 3) C 1- N 3 ( 56.83%) 0.7539* C 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0122 0.0000 0.0000 0.0000 0.0000 -0.0311 0.0000 0.0000 ( 43.17%) -0.6570* N 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0162 0.0000 0.0000 0.0000 0.0000 0.0541 0.0000 0.0000 20. (0.02323) RY ( 1) C 1 s( 11.82%)p 7.44( 87.93%)d 0.02( 0.26%) 0.0000 0.0478 0.3400 0.0155 0.0000 0.0000 0.0000 0.0000 -0.0719 0.9349 0.0000 0.0000 0.0000 0.0000 0.0509 21. (0.00309) RY ( 2) C 1 s( 0.00%)p 1.00( 22.79%)d 3.39( 77.21%) 0.0000 0.0000 0.0000 0.0000 0.0215 -0.4769 0.0000 0.0000 0.0000 0.0000 0.0000 0.8787 0.0000 0.0000 0.0000 22. (0.00309) RY ( 3) C 1 s( 0.00%)p 1.00( 22.79%)d 3.39( 77.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0215 -0.4769 0.0000 0.0000 0.0000 0.0000 0.8787 0.0000 0.0000 23. (0.00031) RY ( 4) C 1 s( 91.41%)p 0.07( 6.00%)d 0.03( 2.59%) 0.0000 -0.0189 0.6147 0.7320 0.0000 0.0000 0.0000 0.0000 -0.0143 -0.2446 0.0000 0.0000 0.0000 0.0000 0.1610 24. (0.00000) RY ( 5) C 1 s( 79.61%)p 0.07( 5.23%)d 0.19( 15.15%) 25. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 77.31%)d 0.29( 22.69%) 26. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 77.31%)d 0.29( 22.69%) 27. (0.00000) RY ( 8) C 1 s( 17.45%)p 0.05( 0.84%)d 4.68( 81.72%) 28. (0.00000) RY ( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY (10) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00267) RY ( 1) S 2 s( 0.00%)p 1.00( 48.42%)d 1.07( 51.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 -0.6959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7182 0.0000 0.0000 0.0000 31. (0.00267) RY ( 2) S 2 s( 0.00%)p 1.00( 48.42%)d 1.07( 51.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 -0.6959 0.0000 0.0000 0.0000 0.0000 0.0000 0.7182 0.0000 0.0000 32. (0.00038) RY ( 3) S 2 s( 33.10%)p 1.77( 58.63%)d 0.25( 8.27%) 0.0000 0.0000 0.0383 0.5739 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1276 0.7550 0.0000 0.0000 0.0000 0.0000 -0.2876 33. (0.00003) RY ( 4) S 2 s( 35.29%)p 0.06( 2.19%)d 1.77( 62.52%) 34. (0.00000) RY ( 5) S 2 s( 55.67%)p 0.48( 26.84%)d 0.31( 17.50%) 35. (0.00000) RY ( 6) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY ( 7) S 2 s( 75.59%)p 0.18( 13.56%)d 0.14( 10.84%) 37. (0.00000) RY ( 8) S 2 s( 0.00%)p 1.00( 51.64%)d 0.94( 48.36%) 38. (0.00000) RY ( 9) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY (10) S 2 s( 0.00%)p 1.00( 51.64%)d 0.94( 48.36%) 40. (0.00161) RY ( 1) N 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0169 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0128 0.0000 0.0000 0.0000 41. (0.00161) RY ( 2) N 3 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 -0.0169 0.9998 0.0000 0.0000 0.0000 0.0000 0.0128 0.0000 0.0000 42. (0.00054) RY ( 3) N 3 s( 71.70%)p 0.32( 22.92%)d 0.08( 5.39%) 0.0000 0.0299 0.8438 0.0632 0.0000 0.0000 0.0000 0.0000 0.0460 -0.4765 0.0000 0.0000 0.0000 0.0000 -0.2321 43. (0.00001) RY ( 4) N 3 s( 72.42%)p 0.35( 25.03%)d 0.04( 2.55%) 44. (0.00000) RY ( 5) N 3 s( 37.65%)p 0.89( 33.56%)d 0.76( 28.79%) 45. (0.00000) RY ( 6) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY ( 7) N 3 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 47. (0.00000) RY ( 8) N 3 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 48. (0.00000) RY ( 9) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY (10) N 3 s( 18.24%)p 1.04( 18.88%)d 3.45( 62.88%) 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 =============================================================================== 9. LP ( 2) S 2 -- -- 93.4 180.0 -- -- -- -- 10. LP ( 3) S 2 -- -- 93.4 90.0 -- -- -- -- 11. LP ( 1) N 3 -- -- 180.0 0.0 -- -- -- -- 14. BD ( 2) C 1- N 3 180.0 0.0 91.1 180.0 88.9 89.0 180.0 89.0 15. BD ( 3) C 1- N 3 180.0 0.0 91.1 90.0 88.9 89.0 90.0 89.0 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 8. LP ( 1) S 2 17. BD*( 1) C 1- N 3 8.52 1.38 0.097 8. LP ( 1) S 2 20. RY ( 1) C 1 2.08 1.23 0.045 9. LP ( 2) S 2 18. BD*( 2) C 1- N 3 36.73 0.30 0.094 9. LP ( 2) S 2 21. RY ( 2) C 1 0.80 2.00 0.036 9. LP ( 2) S 2 25. RY ( 6) C 1 0.86 1.15 0.028 9. LP ( 2) S 2 30. RY ( 1) S 2 1.06 0.82 0.026 10. LP ( 3) S 2 19. BD*( 3) C 1- N 3 36.73 0.30 0.094 10. LP ( 3) S 2 22. RY ( 3) C 1 0.80 2.00 0.036 10. LP ( 3) S 2 26. RY ( 7) C 1 0.86 1.15 0.028 10. LP ( 3) S 2 31. RY ( 2) S 2 1.06 0.82 0.026 11. LP ( 1) N 3 16. BD*( 1) C 1- S 2 9.03 0.67 0.069 11. LP ( 1) N 3 20. RY ( 1) C 1 14.43 1.09 0.112 11. LP ( 1) N 3 23. RY ( 4) C 1 0.77 3.71 0.048 12. BD ( 1) C 1- S 2 17. BD*( 1) C 1- N 3 1.93 1.47 0.048 13. BD ( 1) C 1- N 3 16. BD*( 1) C 1- S 2 2.18 1.10 0.044 14. BD ( 2) C 1- N 3 30. RY ( 1) S 2 1.55 0.92 0.034 15. BD ( 3) C 1- N 3 31. RY ( 2) S 2 1.55 0.92 0.034 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CNS) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.01994 2. CR ( 1) S 2 2.00000 -87.95589 3. CR ( 2) S 2 1.99999 -8.38333 4. CR ( 3) S 2 2.00000 -5.65777 5. CR ( 4) S 2 2.00000 -5.65777 6. CR ( 5) S 2 1.99997 -5.66648 7. CR ( 1) N 3 2.00000 -14.09430 8. LP ( 1) S 2 1.98565 -0.31481 17(v),20(v) 9. LP ( 2) S 2 1.81675 -0.00635 18(v),30(g),25(v),21(v) 10. LP ( 3) S 2 1.81675 -0.00635 19(v),31(g),26(v),22(v) 11. LP ( 1) N 3 1.96244 -0.17400 20(v),16(v),23(v) 12. BD ( 1) C 1- S 2 1.99791 -0.40437 17(g) 13. BD ( 1) C 1- N 3 1.99843 -0.61064 16(g) 14. BD ( 2) C 1- N 3 1.99733 -0.11403 30(v) 15. BD ( 3) C 1- N 3 1.99733 -0.11403 31(v) ------ non-Lewis ---------------------------------- 16. BD*( 1) C 1- S 2 0.01981 0.49258 17. BD*( 1) C 1- N 3 0.01130 1.06626 18. BD*( 2) C 1- N 3 0.17855 0.29346 19. BD*( 3) C 1- N 3 0.17855 0.29346 20. RY ( 1) C 1 0.02323 0.91143 21. RY ( 2) C 1 0.00309 1.99342 22. RY ( 3) C 1 0.00309 1.99342 23. RY ( 4) C 1 0.00031 3.53929 24. RY ( 5) C 1 0.00000 1.94332 25. RY ( 6) C 1 0.00000 1.14438 26. RY ( 7) C 1 0.00000 1.14438 27. RY ( 8) C 1 0.00000 2.52024 28. RY ( 9) C 1 0.00000 1.94032 29. RY (10) C 1 0.00000 1.94032 30. RY ( 1) S 2 0.00267 0.80883 31. RY ( 2) S 2 0.00267 0.80883 32. RY ( 3) S 2 0.00038 0.58626 33. RY ( 4) S 2 0.00003 1.20763 34. RY ( 5) S 2 0.00000 2.05428 35. RY ( 6) S 2 0.00000 1.02907 36. RY ( 7) S 2 0.00000 2.93975 37. RY ( 8) S 2 0.00000 0.90876 38. RY ( 9) S 2 0.00000 1.02907 39. RY (10) S 2 0.00000 0.90876 40. RY ( 1) N 3 0.00161 0.98828 41. RY ( 2) N 3 0.00161 0.98828 42. RY ( 3) N 3 0.00054 1.83409 43. RY ( 4) N 3 0.00001 2.81194 44. RY ( 5) N 3 0.00000 2.05482 45. RY ( 6) N 3 0.00000 1.98896 46. RY ( 7) N 3 0.00000 2.20222 47. RY ( 8) N 3 0.00000 2.20222 48. RY ( 9) N 3 0.00000 1.98896 49. RY (10) N 3 0.00000 2.90216 ------------------------------- Total Lewis 29.57254 ( 98.5751%) Valence non-Lewis 0.38821 ( 1.2940%) Rydberg non-Lewis 0.03925 ( 0.1308%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 2 3 3 1 END BOND S 1 2 T 1 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 772026 words of 99980699 available 8 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 51 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.42746, f(w)=0.92199 converged after 18 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.42746 0.05223 0.92199 0.95801 0.95801 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. C 0 1 3 2. S 1 3 0 3. N 3 0 1 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 79.30 2 (3) 11.49 C 1- S 2, ( C 1- N 3), ( S 2), N 3 3 (3) 7.76 ( C 1- N 3), S 2- N 3, C 1, ( S 2) 4 0.73 ( C 1- S 2), S 2- N 3, C 1, ( N 3) 5 0.71 ( C 1- S 2), C 1- N 3, S 2, ( N 3) 6 0.01 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. C t 0.0850 1.1004 2.8144 c --- 0.8457 2.4034 i --- 0.2547 0.4111 2. S t 1.1004 2.8146 0.0850 c 0.8457 --- 0.0048 i 0.2547 --- 0.0802 3. N t 2.8144 0.0850 1.1005 c 2.4034 0.0048 --- i 0.4111 0.0802 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9148 3.2491 0.6657 2. S 1.1854 0.8506 0.3349 3. N 2.8995 2.4082 0.4913 $NRTSTR STR ! Wgt = 79.30% LONE 2 3 3 1 END BOND S 1 2 T 1 3 END END $END Maximum scratch memory used by NBO was 938800 words Maximum scratch memory used by G09NBO was 20555 words Read Unf file /scratch/webmo-13362/112148/Gau-6661.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CNS(-1) thiocyanate NAtoms= 3 NBasis= 49 NBsUse= 49 ICharg= -1 Multip= 1 NE= 30 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= 3 LenBuf= 4000 N= 3 0 0 0 0 Recovered energy= -491.099519199 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-11\SP\RB3LYP\6-31G(d)\C1N1S1(1-)\BESSELMAN\24-Apr-2 017\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectiv ity\\CNS(-1) thiocyanate\\-1,1\C\S,1,1.676404\N,1,1.180671,2,180.\\Ver sion=EM64L-G09RevD.01\State=1-SG\HF=-491.0995192\RMSD=7.471e-09\Dipole =0.,0.,0.4973579\Quadrupole=2.9166847,2.9166847,-5.8333694,0.,0.,0.\PG =C*V [C*(N1C1S1)]\\@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 15.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:47:49 2017.