Entering Gaussian System, Link 0=g09 Input=CH3SH.inp Output=CH3SH.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-121722.inp" -scrdir="/mnt/beegfs/tmpdir/42440/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 121723. 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: ES64L-G09RevD.01 24-Apr-2013 2-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ------------------------------------- #p ROCCSD(T) cc-pV5Z pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Tue Apr 2 17:46:55 2019, MaxMem= 13421772800 cpu: 2.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C S 1 CS H 2 SH 1 CSH H 1 CHA 2 HACS 3 180. 0 X 1 1. 2 XCS 3 0. 0 H 1 CHB 5 HALF 2 90. 0 H 1 CHB 5 HALF 2 -90. 0 Variables: CS 1.82939 SH 1.34584 CHA 1.0914 CHB 1.0907 CSH 97.10359 HACS 106.02326 XCS 129.48465 HALF 55.21416 NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 IAtWgt= 12 32 1 1 1 1 AtmWgt= 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Apr 2 17:46:55 2019, MaxMem= 13421772800 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) 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 1.829390 3 1 0 1.335512 0.000000 1.995822 4 1 0 -1.048998 0.000000 -0.301256 5 1 0 0.480253 0.895780 -0.395674 6 1 0 0.480253 -0.895780 -0.395674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.829390 0.000000 3 H 2.401437 1.345843 0.000000 4 H 1.091399 2.374879 3.310960 0.000000 5 H 1.090698 2.446217 2.693166 1.774808 0.000000 6 H 1.090698 2.446217 2.693166 1.774808 1.791560 6 6 H 0.000000 Stoichiometry CH4S Framework group CS[SG(CH2S),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047962 1.160518 0.000000 2 16 0 -0.047962 -0.668872 0.000000 3 1 0 1.287550 -0.835304 0.000000 4 1 0 -1.096960 1.461774 0.000000 5 1 0 0.432291 1.556192 0.895780 6 1 0 0.432291 1.556192 -0.895780 --------------------------------------------------------------------- Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091 Leave Link 202 at Tue Apr 2 17:46:55 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pV5Z (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 23 primitive shells out of 196 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 9 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000 0.9677000000D+05 0.4625203266D-04 0.1450000000D+05 0.3324069183D-03 0.3300000000D+04 0.1767277677D-02 0.9358000000D+03 0.7354171702D-02 0.3062000000D+03 0.2611963959D-01 0.1113000000D+03 0.7807287867D-01 0.4390000000D+02 0.1959607249D+00 0.1840000000D+02 0.3683568961D+00 0.8054000000D+01 0.4404591813D+00 Atom C1 Shell 2 S 7 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000 0.9358000000D+03 -0.5149307386D-04 0.3062000000D+03 -0.1884316386D-03 0.1113000000D+03 -0.2667334384D-02 0.4390000000D+02 -0.1333849355D-01 0.1840000000D+02 -0.7549891227D-01 0.8054000000D+01 -0.2599952349D+00 0.3637000000D+01 -0.6974918333D+00 Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000 0.1656000000D+01 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 -0.090635670085 2.193060453655 0.000000000000 0.6333000000D+00 0.1000000000D+01 Atom C1 Shell 5 S 1 bf 5 - 5 -0.090635670085 2.193060453655 0.000000000000 0.2545000000D+00 0.1000000000D+01 Atom C1 Shell 6 S 1 bf 6 - 6 -0.090635670085 2.193060453655 0.000000000000 0.1019000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 4 bf 7 - 9 -0.090635670085 2.193060453655 0.000000000000 0.1018000000D+03 0.6748259919D-02 0.2404000000D+02 0.5283486105D-01 0.7571000000D+01 0.2398548186D+00 0.2732000000D+01 0.7877211236D+00 Atom C1 Shell 8 P 1 bf 10 - 12 -0.090635670085 2.193060453655 0.000000000000 0.1085000000D+01 0.1000000000D+01 Atom C1 Shell 9 P 1 bf 13 - 15 -0.090635670085 2.193060453655 0.000000000000 0.4496000000D+00 0.1000000000D+01 Atom C1 Shell 10 P 1 bf 16 - 18 -0.090635670085 2.193060453655 0.000000000000 0.1876000000D+00 0.1000000000D+01 Atom C1 Shell 11 P 1 bf 19 - 21 -0.090635670085 2.193060453655 0.000000000000 0.7606000000D-01 0.1000000000D+01 Atom C1 Shell 12 D 1 bf 22 - 26 -0.090635670085 2.193060453655 0.000000000000 0.3134000000D+01 0.1000000000D+01 Atom C1 Shell 13 D 1 bf 27 - 31 -0.090635670085 2.193060453655 0.000000000000 0.1233000000D+01 0.1000000000D+01 Atom C1 Shell 14 D 1 bf 32 - 36 -0.090635670085 2.193060453655 0.000000000000 0.4850000000D+00 0.1000000000D+01 Atom C1 Shell 15 D 1 bf 37 - 41 -0.090635670085 2.193060453655 0.000000000000 0.1910000000D+00 0.1000000000D+01 Atom C1 Shell 16 F 1 bf 42 - 48 -0.090635670085 2.193060453655 0.000000000000 0.2006000000D+01 0.1000000000D+01 Atom C1 Shell 17 F 1 bf 49 - 55 -0.090635670085 2.193060453655 0.000000000000 0.8380000000D+00 0.1000000000D+01 Atom C1 Shell 18 F 1 bf 56 - 62 -0.090635670085 2.193060453655 0.000000000000 0.3500000000D+00 0.1000000000D+01 Atom C1 Shell 19 G 1 bf 63 - 71 -0.090635670085 2.193060453655 0.000000000000 0.1753000000D+01 0.1000000000D+01 Atom C1 Shell 20 G 1 bf 72 - 80 -0.090635670085 2.193060453655 0.000000000000 0.6780000000D+00 0.1000000000D+01 Atom C1 Shell 21 H 1 bf 81 - 91 -0.090635670085 2.193060453655 0.000000000000 0.1259000000D+01 0.1000000000D+01 Atom S2 Shell 22 S 14 bf 92 - 92 -0.090635670085 -1.263985693276 0.000000000000 0.5481000000D+07 0.1890848184D-05 0.8206000000D+06 0.1472665476D-04 0.1867000000D+06 0.7754533000D-04 0.5288000000D+05 0.3273682939D-03 0.1725000000D+05 0.1194193128D-02 0.6226000000D+04 0.3885677992D-02 0.2429000000D+04 0.1153878457D-01 0.1007000000D+04 0.3128839222D-01 0.4395000000D+03 0.7647063933D-01 0.1998000000D+03 0.1627589358D+00 0.9392000000D+02 0.2794030593D+00 0.4534000000D+02 0.3331494181D+00 0.2215000000D+02 0.2097751397D+00 0.1034000000D+02 0.4177825994D-01 Atom S2 Shell 23 S 10 bf 93 - 93 -0.090635670085 -1.263985693276 0.000000000000 0.6226000000D+04 -0.1644189856D-04 0.2429000000D+04 -0.8395175187D-04 0.1007000000D+04 -0.7182549774D-03 0.4395000000D+03 -0.3628211117D-02 0.1998000000D+03 -0.1835728690D-01 0.9392000000D+02 -0.6694700200D-01 0.4534000000D+02 -0.1887536533D+00 0.2215000000D+02 -0.2235570573D+00 0.1034000000D+02 0.2454686226D+00 0.5119000000D+01 0.9898434778D+00 Atom S2 Shell 24 S 8 bf 94 - 94 -0.090635670085 -1.263985693276 0.000000000000 0.1007000000D+04 -0.3782362208D-04 0.1998000000D+03 -0.3587621949D-03 0.9392000000D+02 0.1946162618D-03 0.4534000000D+02 0.3259358424D-03 0.2215000000D+02 0.9353087478D-02 0.1034000000D+02 -0.1512627564D-01 0.5119000000D+01 -0.1619403854D+00 0.2553000000D+01 -0.8432237352D+00 Atom S2 Shell 25 S 1 bf 95 - 95 -0.090635670085 -1.263985693276 0.000000000000 0.1282000000D+01 0.1000000000D+01 Atom S2 Shell 26 S 1 bf 96 - 96 -0.090635670085 -1.263985693276 0.000000000000 0.5450000000D+00 0.1000000000D+01 Atom S2 Shell 27 S 1 bf 97 - 97 -0.090635670085 -1.263985693276 0.000000000000 0.2411000000D+00 0.1000000000D+01 Atom S2 Shell 28 S 1 bf 98 - 98 -0.090635670085 -1.263985693276 0.000000000000 0.1035000000D+00 0.1000000000D+01 Atom S2 Shell 29 P 7 bf 99 - 101 -0.090635670085 -1.263985693276 0.000000000000 0.2200000000D+04 0.6954977303D-03 0.5214000000D+03 0.5926364796D-02 0.1690000000D+03 0.3140579565D-01 0.6405000000D+02 0.1129114949D+00 0.2672000000D+02 0.2790708459D+00 0.1183000000D+02 0.4300466475D+00 0.5378000000D+01 0.3095957802D+00 Atom S2 Shell 30 P 6 bf 102 - 104 -0.090635670085 -1.263985693276 0.000000000000 0.1690000000D+03 -0.3563831170D-03 0.6405000000D+02 -0.6962694791D-02 0.2672000000D+02 -0.4853844701D-01 0.1183000000D+02 -0.1831657083D+00 0.5378000000D+01 -0.4179558450D+00 0.2482000000D+01 -0.4592137962D+00 Atom S2 Shell 31 P 1 bf 105 - 107 -0.090635670085 -1.263985693276 0.000000000000 0.1116000000D+01 0.1000000000D+01 Atom S2 Shell 32 P 1 bf 108 - 110 -0.090635670085 -1.263985693276 0.000000000000 0.4848000000D+00 0.1000000000D+01 Atom S2 Shell 33 P 1 bf 111 - 113 -0.090635670085 -1.263985693276 0.000000000000 0.2006000000D+00 0.1000000000D+01 Atom S2 Shell 34 P 1 bf 114 - 116 -0.090635670085 -1.263985693276 0.000000000000 0.7951000000D-01 0.1000000000D+01 Atom S2 Shell 35 D 1 bf 117 - 121 -0.090635670085 -1.263985693276 0.000000000000 0.2050000000D+00 0.1000000000D+01 Atom S2 Shell 36 D 1 bf 122 - 126 -0.090635670085 -1.263985693276 0.000000000000 0.5120000000D+00 0.1000000000D+01 Atom S2 Shell 37 D 1 bf 127 - 131 -0.090635670085 -1.263985693276 0.000000000000 0.1281000000D+01 0.1000000000D+01 Atom S2 Shell 38 D 1 bf 132 - 136 -0.090635670085 -1.263985693276 0.000000000000 0.3203000000D+01 0.1000000000D+01 Atom S2 Shell 39 F 1 bf 137 - 143 -0.090635670085 -1.263985693276 0.000000000000 0.2550000000D+00 0.1000000000D+01 Atom S2 Shell 40 F 1 bf 144 - 150 -0.090635670085 -1.263985693276 0.000000000000 0.5290000000D+00 0.1000000000D+01 Atom S2 Shell 41 F 1 bf 151 - 157 -0.090635670085 -1.263985693276 0.000000000000 0.1096000000D+01 0.1000000000D+01 Atom S2 Shell 42 G 1 bf 158 - 166 -0.090635670085 -1.263985693276 0.000000000000 0.4630000000D+00 0.1000000000D+01 Atom S2 Shell 43 G 1 bf 167 - 175 -0.090635670085 -1.263985693276 0.000000000000 0.1071000000D+01 0.1000000000D+01 Atom S2 Shell 44 H 1 bf 176 - 186 -0.090635670085 -1.263985693276 0.000000000000 0.8720000000D+00 0.1000000000D+01 Atom H3 Shell 45 S 4 bf 187 - 187 2.433116402610 -1.578496271018 0.000000000000 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H3 Shell 46 S 1 bf 188 - 188 2.433116402610 -1.578496271018 0.000000000000 0.1283000000D+01 0.1000000000D+01 Atom H3 Shell 47 S 1 bf 189 - 189 2.433116402610 -1.578496271018 0.000000000000 0.4655000000D+00 0.1000000000D+01 Atom H3 Shell 48 S 1 bf 190 - 190 2.433116402610 -1.578496271018 0.000000000000 0.1811000000D+00 0.1000000000D+01 Atom H3 Shell 49 S 1 bf 191 - 191 2.433116402610 -1.578496271018 0.000000000000 0.7279000000D-01 0.1000000000D+01 Atom H3 Shell 50 P 1 bf 192 - 194 2.433116402610 -1.578496271018 0.000000000000 0.4516000000D+01 0.1000000000D+01 Atom H3 Shell 51 P 1 bf 195 - 197 2.433116402610 -1.578496271018 0.000000000000 0.1712000000D+01 0.1000000000D+01 Atom H3 Shell 52 P 1 bf 198 - 200 2.433116402610 -1.578496271018 0.000000000000 0.6490000000D+00 0.1000000000D+01 Atom H3 Shell 53 P 1 bf 201 - 203 2.433116402610 -1.578496271018 0.000000000000 0.2460000000D+00 0.1000000000D+01 Atom H3 Shell 54 D 1 bf 204 - 208 2.433116402610 -1.578496271018 0.000000000000 0.2950000000D+01 0.1000000000D+01 Atom H3 Shell 55 D 1 bf 209 - 213 2.433116402610 -1.578496271018 0.000000000000 0.1206000000D+01 0.1000000000D+01 Atom H3 Shell 56 D 1 bf 214 - 218 2.433116402610 -1.578496271018 0.000000000000 0.4930000000D+00 0.1000000000D+01 Atom H3 Shell 57 F 1 bf 219 - 225 2.433116402610 -1.578496271018 0.000000000000 0.2506000000D+01 0.1000000000D+01 Atom H3 Shell 58 F 1 bf 226 - 232 2.433116402610 -1.578496271018 0.000000000000 0.8750000000D+00 0.1000000000D+01 Atom H3 Shell 59 G 1 bf 233 - 241 2.433116402610 -1.578496271018 0.000000000000 0.2358000000D+01 0.1000000000D+01 Atom H4 Shell 60 S 4 bf 242 - 242 -2.072954395657 2.762352079608 0.000000000000 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H4 Shell 61 S 1 bf 243 - 243 -2.072954395657 2.762352079608 0.000000000000 0.1283000000D+01 0.1000000000D+01 Atom H4 Shell 62 S 1 bf 244 - 244 -2.072954395657 2.762352079608 0.000000000000 0.4655000000D+00 0.1000000000D+01 Atom H4 Shell 63 S 1 bf 245 - 245 -2.072954395657 2.762352079608 0.000000000000 0.1811000000D+00 0.1000000000D+01 Atom H4 Shell 64 S 1 bf 246 - 246 -2.072954395657 2.762352079608 0.000000000000 0.7279000000D-01 0.1000000000D+01 Atom H4 Shell 65 P 1 bf 247 - 249 -2.072954395657 2.762352079608 0.000000000000 0.4516000000D+01 0.1000000000D+01 Atom H4 Shell 66 P 1 bf 250 - 252 -2.072954395657 2.762352079608 0.000000000000 0.1712000000D+01 0.1000000000D+01 Atom H4 Shell 67 P 1 bf 253 - 255 -2.072954395657 2.762352079608 0.000000000000 0.6490000000D+00 0.1000000000D+01 Atom H4 Shell 68 P 1 bf 256 - 258 -2.072954395657 2.762352079608 0.000000000000 0.2460000000D+00 0.1000000000D+01 Atom H4 Shell 69 D 1 bf 259 - 263 -2.072954395657 2.762352079608 0.000000000000 0.2950000000D+01 0.1000000000D+01 Atom H4 Shell 70 D 1 bf 264 - 268 -2.072954395657 2.762352079608 0.000000000000 0.1206000000D+01 0.1000000000D+01 Atom H4 Shell 71 D 1 bf 269 - 273 -2.072954395657 2.762352079608 0.000000000000 0.4930000000D+00 0.1000000000D+01 Atom H4 Shell 72 F 1 bf 274 - 280 -2.072954395657 2.762352079608 0.000000000000 0.2506000000D+01 0.1000000000D+01 Atom H4 Shell 73 F 1 bf 281 - 287 -2.072954395657 2.762352079608 0.000000000000 0.8750000000D+00 0.1000000000D+01 Atom H4 Shell 74 G 1 bf 288 - 296 -2.072954395657 2.762352079608 0.000000000000 0.2358000000D+01 0.1000000000D+01 Atom H5 Shell 75 S 4 bf 297 - 297 0.816911367463 2.940776280946 1.692778433249 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H5 Shell 76 S 1 bf 298 - 298 0.816911367463 2.940776280946 1.692778433249 0.1283000000D+01 0.1000000000D+01 Atom H5 Shell 77 S 1 bf 299 - 299 0.816911367463 2.940776280946 1.692778433249 0.4655000000D+00 0.1000000000D+01 Atom H5 Shell 78 S 1 bf 300 - 300 0.816911367463 2.940776280946 1.692778433249 0.1811000000D+00 0.1000000000D+01 Atom H5 Shell 79 S 1 bf 301 - 301 0.816911367463 2.940776280946 1.692778433249 0.7279000000D-01 0.1000000000D+01 Atom H5 Shell 80 P 1 bf 302 - 304 0.816911367463 2.940776280946 1.692778433249 0.4516000000D+01 0.1000000000D+01 Atom H5 Shell 81 P 1 bf 305 - 307 0.816911367463 2.940776280946 1.692778433249 0.1712000000D+01 0.1000000000D+01 Atom H5 Shell 82 P 1 bf 308 - 310 0.816911367463 2.940776280946 1.692778433249 0.6490000000D+00 0.1000000000D+01 Atom H5 Shell 83 P 1 bf 311 - 313 0.816911367463 2.940776280946 1.692778433249 0.2460000000D+00 0.1000000000D+01 Atom H5 Shell 84 D 1 bf 314 - 318 0.816911367463 2.940776280946 1.692778433249 0.2950000000D+01 0.1000000000D+01 Atom H5 Shell 85 D 1 bf 319 - 323 0.816911367463 2.940776280946 1.692778433249 0.1206000000D+01 0.1000000000D+01 Atom H5 Shell 86 D 1 bf 324 - 328 0.816911367463 2.940776280946 1.692778433249 0.4930000000D+00 0.1000000000D+01 Atom H5 Shell 87 F 1 bf 329 - 335 0.816911367463 2.940776280946 1.692778433249 0.2506000000D+01 0.1000000000D+01 Atom H5 Shell 88 F 1 bf 336 - 342 0.816911367463 2.940776280946 1.692778433249 0.8750000000D+00 0.1000000000D+01 Atom H5 Shell 89 G 1 bf 343 - 351 0.816911367463 2.940776280946 1.692778433249 0.2358000000D+01 0.1000000000D+01 Atom H6 Shell 90 S 4 bf 352 - 352 0.816911367463 2.940776280946 -1.692778433249 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H6 Shell 91 S 1 bf 353 - 353 0.816911367463 2.940776280946 -1.692778433249 0.1283000000D+01 0.1000000000D+01 Atom H6 Shell 92 S 1 bf 354 - 354 0.816911367463 2.940776280946 -1.692778433249 0.4655000000D+00 0.1000000000D+01 Atom H6 Shell 93 S 1 bf 355 - 355 0.816911367463 2.940776280946 -1.692778433249 0.1811000000D+00 0.1000000000D+01 Atom H6 Shell 94 S 1 bf 356 - 356 0.816911367463 2.940776280946 -1.692778433249 0.7279000000D-01 0.1000000000D+01 Atom H6 Shell 95 P 1 bf 357 - 359 0.816911367463 2.940776280946 -1.692778433249 0.4516000000D+01 0.1000000000D+01 Atom H6 Shell 96 P 1 bf 360 - 362 0.816911367463 2.940776280946 -1.692778433249 0.1712000000D+01 0.1000000000D+01 Atom H6 Shell 97 P 1 bf 363 - 365 0.816911367463 2.940776280946 -1.692778433249 0.6490000000D+00 0.1000000000D+01 Atom H6 Shell 98 P 1 bf 366 - 368 0.816911367463 2.940776280946 -1.692778433249 0.2460000000D+00 0.1000000000D+01 Atom H6 Shell 99 D 1 bf 369 - 373 0.816911367463 2.940776280946 -1.692778433249 0.2950000000D+01 0.1000000000D+01 Atom H6 Shell 100 D 1 bf 374 - 378 0.816911367463 2.940776280946 -1.692778433249 0.1206000000D+01 0.1000000000D+01 Atom H6 Shell 101 D 1 bf 379 - 383 0.816911367463 2.940776280946 -1.692778433249 0.4930000000D+00 0.1000000000D+01 Atom H6 Shell 102 F 1 bf 384 - 390 0.816911367463 2.940776280946 -1.692778433249 0.2506000000D+01 0.1000000000D+01 Atom H6 Shell 103 F 1 bf 391 - 397 0.816911367463 2.940776280946 -1.692778433249 0.8750000000D+00 0.1000000000D+01 Atom H6 Shell 104 G 1 bf 398 - 406 0.816911367463 2.940776280946 -1.692778433249 0.2358000000D+01 0.1000000000D+01 There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 211 symmetry adapted cartesian basis functions of A" symmetry. There are 240 symmetry adapted basis functions of A' symmetry. There are 166 symmetry adapted basis functions of A" symmetry. 406 basis functions, 633 primitive gaussians, 536 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 56.0459244567 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. Leave Link 301 at Tue Apr 2 17:46:55 2019, MaxMem= 13421772800 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 406 RedAO= T EigKep= 2.35D-05 NBF= 240 166 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 240 166 Leave Link 302 at Tue Apr 2 17:46:56 2019, MaxMem= 13421772800 cpu: 11.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 2 17:46:56 2019, MaxMem= 13421772800 cpu: 2.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 7.28D-02 ExpMax= 5.48D+06 ExpMxC= 2.43D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -437.540166457601 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Leave Link 401 at Tue Apr 2 17:46:57 2019, MaxMem= 13421772800 cpu: 25.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5127351093. IVT= 897554 IEndB= 897554 NGot= 13421772800 MDV= 10003183205 LenX= 10003183205 LenY= 10002895373 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 82621 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -437.640809732353 DIIS: error= 2.83D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -437.640809732353 IErMin= 1 ErrMin= 2.83D-02 ErrMax= 2.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-01 BMatP= 3.05D-01 IDIUse=3 WtCom= 7.17D-01 WtEn= 2.83D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.556 Goal= None Shift= 0.000 GapD= 0.556 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=7.18D-04 MaxDP=5.33D-02 OVMax= 1.32D-01 Cycle 2 Pass 1 IDiag 1: E= -437.743100249753 Delta-E= -0.102290517400 Rises=F Damp=F DIIS: error= 1.24D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -437.743100249753 IErMin= 2 ErrMin= 1.24D-02 ErrMax= 1.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-02 BMatP= 3.05D-01 IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01 Coeff-Com: 0.132D+00 0.868D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.115D+00 0.885D+00 Gap= 0.455 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=1.93D-02 DE=-1.02D-01 OVMax= 5.40D-02 Cycle 3 Pass 1 IDiag 1: E= -437.762973109101 Delta-E= -0.019872859348 Rises=F Damp=F DIIS: error= 4.26D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -437.762973109101 IErMin= 3 ErrMin= 4.26D-03 ErrMax= 4.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-03 BMatP= 2.54D-02 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.26D-02 Coeff-Com: -0.235D-01 0.229D+00 0.794D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.225D-01 0.219D+00 0.803D+00 Gap= 0.446 Goal= None Shift= 0.000 RMSDP=6.45D-05 MaxDP=4.39D-03 DE=-1.99D-02 OVMax= 1.69D-02 Cycle 4 Pass 1 IDiag 1: E= -437.765888603239 Delta-E= -0.002915494138 Rises=F Damp=F DIIS: error= 5.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -437.765888603239 IErMin= 4 ErrMin= 5.16D-04 ErrMax= 5.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-05 BMatP= 3.09D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.16D-03 Coeff-Com: -0.201D-02-0.104D-01 0.302D-01 0.982D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.200D-02-0.103D-01 0.301D-01 0.982D+00 Gap= 0.444 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=9.86D-04 DE=-2.92D-03 OVMax= 2.47D-03 Cycle 5 Pass 1 IDiag 1: E= -437.765937479224 Delta-E= -0.000048875984 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -437.765937479224 IErMin= 5 ErrMin= 1.40D-04 ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-06 BMatP= 3.00D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: 0.178D-02-0.153D-01-0.552D-01-0.144D+00 0.121D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.177D-02-0.153D-01-0.552D-01-0.144D+00 0.121D+01 Gap= 0.444 Goal= None Shift= 0.000 RMSDP=7.51D-06 MaxDP=4.66D-04 DE=-4.89D-05 OVMax= 1.17D-03 Cycle 6 Pass 1 IDiag 1: E= -437.765944914986 Delta-E= -0.000007435763 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -437.765944914986 IErMin= 6 ErrMin= 2.21D-05 ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 2.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-03-0.352D-03-0.320D-02-0.319D-01-0.379D-01 0.107D+01 Coeff: 0.152D-03-0.352D-03-0.320D-02-0.319D-01-0.379D-01 0.107D+01 Gap= 0.444 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=1.17D-04 DE=-7.44D-06 OVMax= 2.61D-04 Cycle 7 Pass 1 IDiag 1: E= -437.765945237917 Delta-E= -0.000000322931 Rises=F Damp=F DIIS: error= 6.37D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -437.765945237917 IErMin= 7 ErrMin= 6.37D-06 ErrMax= 6.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-09 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03 0.859D-03 0.353D-02 0.140D-01-0.568D-01-0.233D+00 Coeff-Com: 0.127D+01 Coeff: -0.115D-03 0.859D-03 0.353D-02 0.140D-01-0.568D-01-0.233D+00 Coeff: 0.127D+01 Gap= 0.444 Goal= None Shift= 0.000 RMSDP=7.39D-07 MaxDP=4.97D-05 DE=-3.23D-07 OVMax= 9.34D-05 Cycle 8 Pass 1 IDiag 1: E= -437.765945267251 Delta-E= -0.000000029334 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -437.765945267251 IErMin= 8 ErrMin= 1.82D-06 ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-10 BMatP= 7.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-04-0.134D-03-0.461D-03-0.976D-03 0.159D-01-0.314D-01 Coeff-Com: -0.234D+00 0.125D+01 Coeff: 0.105D-04-0.134D-03-0.461D-03-0.976D-03 0.159D-01-0.314D-01 Coeff: -0.234D+00 0.125D+01 Gap= 0.444 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=1.26D-05 DE=-2.93D-08 OVMax= 2.76D-05 Cycle 9 Pass 1 IDiag 1: E= -437.765945269251 Delta-E= -0.000000002000 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -437.765945269251 IErMin= 9 ErrMin= 3.72D-07 ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-11 BMatP= 5.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.550D-05-0.353D-04-0.156D-03-0.127D-02 0.283D-02 0.212D-01 Coeff-Com: -0.760D-01-0.626D-01 0.112D+01 Coeff: 0.550D-05-0.353D-04-0.156D-03-0.127D-02 0.283D-02 0.212D-01 Coeff: -0.760D-01-0.626D-01 0.112D+01 Gap= 0.444 Goal= None Shift= 0.000 RMSDP=3.43D-08 MaxDP=2.27D-06 DE=-2.00D-09 OVMax= 7.73D-06 Cycle 10 Pass 1 IDiag 1: E= -437.765945269376 Delta-E= -0.000000000125 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -437.765945269376 IErMin=10 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-12 BMatP= 3.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-05 0.165D-04 0.685D-04 0.116D-03-0.137D-02-0.358D-03 Coeff-Com: 0.291D-01-0.106D+00-0.142D+00 0.122D+01 Coeff: -0.148D-05 0.165D-04 0.685D-04 0.116D-03-0.137D-02-0.358D-03 Coeff: 0.291D-01-0.106D+00-0.142D+00 0.122D+01 Gap= 0.444 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=5.68D-07 DE=-1.25D-10 OVMax= 2.51D-06 Cycle 11 Pass 1 IDiag 1: E= -437.765945269385 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.73D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -437.765945269385 IErMin=11 ErrMin= 2.73D-08 ErrMax= 2.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-14 BMatP= 3.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-06-0.317D-05-0.120D-04 0.602D-05 0.279D-03-0.614D-03 Coeff-Com: -0.479D-02 0.276D-01 0.112D-01-0.339D+00 0.131D+01 Coeff: 0.197D-06-0.317D-05-0.120D-04 0.602D-05 0.279D-03-0.614D-03 Coeff: -0.479D-02 0.276D-01 0.112D-01-0.339D+00 0.131D+01 Gap= 0.444 Goal= None Shift= 0.000 RMSDP=1.86D-09 MaxDP=9.96D-08 DE=-8.36D-12 OVMax= 3.52D-07 SCF Done: E(ROHF) = -437.765945269 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0002 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 4.376628294047D+02 PE=-1.152273399417D+03 EE= 2.207987002866D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Apr 2 17:48:15 2019, MaxMem= 13421772800 cpu: 1869.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 7.28D-02 ExpMax= 5.48D+06 ExpMxC= 2.43D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 4.87D-04 Largest core mixing into a valence orbital is 9.51D-05 Largest valence mixing into a core orbital is 4.87D-04 Largest core mixing into a valence orbital is 9.51D-05 Range of M.O.s used for correlation: 7 406 NBasis= 406 NAE= 13 NBE= 13 NFC= 6 NFV= 0 NROrb= 400 NOA= 7 NOB= 7 NVA= 393 NVB= 393 **** Warning!!: The largest alpha MO coefficient is 0.41254808D+02 **** Warning!!: The largest beta MO coefficient is 0.41254808D+02 Singles contribution to E2= -0.1001950154D-13 Leave Link 801 at Tue Apr 2 17:48:37 2019, MaxMem= 13421772800 cpu: 520.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 13416951901 LASXX= 110800964 LTotXX= 110800964 LenRXX= 222515789 LTotAB= 111714825 MaxLAS= 312460400 LenRXY= 0 NonZer= 333316753 LenScr= 500301824 LnRSAI= 312460400 LnScr1= 469303296 LExtra= 0 Total= 1504581309 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 7 LenV= 13416951901 LASXX= 110800964 LTotXX= 110800964 LenRXX= 218632528 LTotAB= 107831564 MaxLAS= 312460400 LenRXY= 0 NonZer= 329433492 LenScr= 494796800 LnRSAI= 312460400 LnScr1= 469303296 LExtra= 0 Total= 1495193024 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1588279282D-01 E2= -0.4077089627D-01 alpha-beta T2 = 0.1058511126D+00 E2= -0.3193449072D+00 beta-beta T2 = 0.1588279282D-01 E2= -0.4077089627D-01 ANorm= 0.1066591158D+01 E2 = -0.4008866998D+00 EUMP2 = -0.43816683196916D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.43776594527D+03 E(PMP2)= -0.43816683197D+03 Leave Link 804 at Tue Apr 2 17:51:21 2019, MaxMem= 13421772800 cpu: 3928.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5126455737. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 82621 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.37661572D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.2236379D-01 conv= 1.00D-05. RLE energy= -0.3896397766 E3= -0.26090007D-01 EROMP3= -0.43819292198D+03 E4(SDQ)= -0.35826325D-03 ROMP4(SDQ)= -0.43819328024D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.38931513 E(Corr)= -438.15526040 NORM(A)= 0.10620850D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.6333578D-01 conv= 1.00D-05. RLE energy= -0.3959610469 DE(Corr)= -0.41493745 E(CORR)= -438.18088272 Delta=-2.56D-02 NORM(A)= 0.10647281D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.7620574D-01 conv= 1.00D-05. RLE energy= -0.4154306028 DE(Corr)= -0.41728635 E(CORR)= -438.18323162 Delta=-2.35D-03 NORM(A)= 0.10740804D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.5519329D-01 conv= 1.00D-05. RLE energy= -0.4268042391 DE(Corr)= -0.42290851 E(CORR)= -438.18885378 Delta=-5.62D-03 NORM(A)= 0.10811571D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.0796320D-02 conv= 1.00D-05. RLE energy= -0.4270030102 DE(Corr)= -0.42691447 E(CORR)= -438.19285974 Delta=-4.01D-03 NORM(A)= 0.10814017D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.8377818D-03 conv= 1.00D-05. RLE energy= -0.4269888942 DE(Corr)= -0.42698776 E(CORR)= -438.19293303 Delta=-7.33D-05 NORM(A)= 0.10814169D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 8.2046181D-04 conv= 1.00D-05. RLE energy= -0.4269839734 DE(Corr)= -0.42698448 E(CORR)= -438.19292974 Delta= 3.28D-06 NORM(A)= 0.10814199D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.1569351D-04 conv= 1.00D-05. RLE energy= -0.4269849537 DE(Corr)= -0.42698629 E(CORR)= -438.19293156 Delta=-1.82D-06 NORM(A)= 0.10814194D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.0189592D-04 conv= 1.00D-05. RLE energy= -0.4269842983 DE(Corr)= -0.42698450 E(CORR)= -438.19292977 Delta= 1.79D-06 NORM(A)= 0.10814193D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.6600327D-05 conv= 1.00D-05. RLE energy= -0.4269846042 DE(Corr)= -0.42698467 E(CORR)= -438.19292994 Delta=-1.68D-07 NORM(A)= 0.10814194D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.4332937D-05 conv= 1.00D-05. RLE energy= -0.4269847221 DE(Corr)= -0.42698468 E(CORR)= -438.19292995 Delta=-8.00D-09 NORM(A)= 0.10814196D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 5.7443704D-06 conv= 1.00D-05. RLE energy= -0.4269847694 DE(Corr)= -0.42698475 E(CORR)= -438.19293002 Delta=-7.65D-08 NORM(A)= 0.10814197D+01 CI/CC converged in 12 iterations to DelEn=-7.65D-08 Conv= 1.00D-07 ErrA1= 5.74D-06 Conv= 1.00D-05 Largest amplitude= 3.01D-02 Time for triples= 347908.83 seconds. T4(CCSD)= -0.18864857D-01 T5(CCSD)= 0.36528737D-03 CCSD(T)= -0.43821142959D+03 Discarding MO integrals. Leave Link 913 at Tue Apr 2 22:30:40 2019, MaxMem= 13421772800 cpu: 390322.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (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 -- -91.95203 -11.25865 -8.95341 -6.63493 -6.63411 Alpha occ. eigenvalues -- -6.63337 -1.03315 -0.86610 -0.60633 -0.59127 Alpha occ. eigenvalues -- -0.52685 -0.45887 -0.35753 Alpha virt. eigenvalues -- 0.08679 0.10975 0.13694 0.13702 0.17007 Alpha virt. eigenvalues -- 0.20007 0.21330 0.22014 0.24074 0.27634 Alpha virt. eigenvalues -- 0.30343 0.35386 0.37612 0.39463 0.40447 Alpha virt. eigenvalues -- 0.41604 0.43009 0.43127 0.45622 0.50774 Alpha virt. eigenvalues -- 0.57480 0.59561 0.60400 0.62885 0.63882 Alpha virt. eigenvalues -- 0.66111 0.68317 0.70318 0.73571 0.74015 Alpha virt. eigenvalues -- 0.76086 0.77154 0.80542 0.88855 0.88996 Alpha virt. eigenvalues -- 0.91406 0.95094 0.95271 0.98443 1.01408 Alpha virt. eigenvalues -- 1.02465 1.03002 1.05601 1.06040 1.08058 Alpha virt. eigenvalues -- 1.10806 1.14975 1.15501 1.18125 1.22727 Alpha virt. eigenvalues -- 1.24122 1.24523 1.30998 1.33235 1.34021 Alpha virt. eigenvalues -- 1.36557 1.37589 1.42143 1.46190 1.51698 Alpha virt. eigenvalues -- 1.52169 1.56580 1.57323 1.59309 1.63141 Alpha virt. eigenvalues -- 1.64855 1.68902 1.69871 1.76113 1.76243 Alpha virt. eigenvalues -- 1.81887 1.84798 1.87694 1.88454 1.90499 Alpha virt. eigenvalues -- 1.92505 1.93534 1.98399 1.98713 2.01411 Alpha virt. eigenvalues -- 2.11145 2.11227 2.11623 2.14380 2.14771 Alpha virt. eigenvalues -- 2.21381 2.23879 2.26203 2.28256 2.31396 Alpha virt. eigenvalues -- 2.33777 2.36147 2.37080 2.40098 2.40872 Alpha virt. eigenvalues -- 2.47094 2.47463 2.49675 2.52305 2.53301 Alpha virt. eigenvalues -- 2.53534 2.57163 2.59723 2.63441 2.67885 Alpha virt. eigenvalues -- 2.74864 2.76619 2.77813 2.81811 2.83053 Alpha virt. eigenvalues -- 2.84770 2.85689 2.88457 2.94932 2.96838 Alpha virt. eigenvalues -- 2.98638 3.04672 3.07834 3.14362 3.21675 Alpha virt. eigenvalues -- 3.26846 3.29381 3.35056 3.39931 3.50469 Alpha virt. eigenvalues -- 3.55045 3.59398 3.69784 3.73683 3.74467 Alpha virt. eigenvalues -- 3.76610 3.76671 3.80025 3.83472 3.85392 Alpha virt. eigenvalues -- 3.87259 3.94926 3.96789 3.97295 3.98454 Alpha virt. eigenvalues -- 4.07164 4.11896 4.13834 4.14578 4.17065 Alpha virt. eigenvalues -- 4.17275 4.17508 4.25981 4.32182 4.34595 Alpha virt. eigenvalues -- 4.37258 4.42453 4.47147 4.49571 4.51819 Alpha virt. eigenvalues -- 4.61677 4.65457 4.66777 4.71278 4.71304 Alpha virt. eigenvalues -- 4.74671 4.75649 4.78530 4.79986 4.80672 Alpha virt. eigenvalues -- 4.85574 4.88373 4.90125 4.94940 4.97176 Alpha virt. eigenvalues -- 4.99813 5.03668 5.07973 5.10326 5.11436 Alpha virt. eigenvalues -- 5.13774 5.17545 5.18685 5.21713 5.22278 Alpha virt. eigenvalues -- 5.26670 5.28668 5.29140 5.35043 5.36005 Alpha virt. eigenvalues -- 5.43152 5.44849 5.46237 5.49195 5.52406 Alpha virt. eigenvalues -- 5.52426 5.56225 5.57106 5.61937 5.64667 Alpha virt. eigenvalues -- 5.69680 5.72764 5.74289 5.75799 5.77972 Alpha virt. eigenvalues -- 5.82834 5.83547 5.85972 5.90810 5.95537 Alpha virt. eigenvalues -- 5.98566 6.05414 6.06128 6.09067 6.10199 Alpha virt. eigenvalues -- 6.13924 6.14180 6.18598 6.20232 6.22171 Alpha virt. eigenvalues -- 6.29578 6.37768 6.38151 6.42290 6.42343 Alpha virt. eigenvalues -- 6.49309 6.57781 6.58942 6.63542 6.75594 Alpha virt. eigenvalues -- 6.83633 6.85457 6.88738 6.99515 7.06431 Alpha virt. eigenvalues -- 7.09926 7.15980 7.19308 7.20601 7.46817 Alpha virt. eigenvalues -- 7.47983 7.59188 7.63280 7.64785 7.65112 Alpha virt. eigenvalues -- 7.66316 7.68213 7.82551 8.15022 8.17421 Alpha virt. eigenvalues -- 8.18222 9.01536 9.10695 9.10968 9.23689 Alpha virt. eigenvalues -- 9.30038 9.41318 9.52730 9.54559 9.59982 Alpha virt. eigenvalues -- 9.60834 9.69355 9.75157 9.86139 9.88702 Alpha virt. eigenvalues -- 9.99034 10.03342 10.06072 10.18494 10.35247 Alpha virt. eigenvalues -- 10.38417 10.41506 10.46430 10.49558 10.51881 Alpha virt. eigenvalues -- 10.77305 10.79157 10.93055 11.06925 11.12277 Alpha virt. eigenvalues -- 11.17531 11.49330 11.49985 11.54563 11.57304 Alpha virt. eigenvalues -- 11.60372 11.80398 11.87976 12.56911 12.57632 Alpha virt. eigenvalues -- 12.61406 12.62927 12.65285 12.67813 12.67989 Alpha virt. eigenvalues -- 12.72878 12.73546 12.74827 12.75445 12.76334 Alpha virt. eigenvalues -- 12.77778 12.80132 12.81806 12.89839 12.91241 Alpha virt. eigenvalues -- 12.93428 12.93653 12.95494 12.96737 12.99348 Alpha virt. eigenvalues -- 13.00170 13.05757 13.09812 13.12101 13.14460 Alpha virt. eigenvalues -- 13.19906 13.31042 13.35541 13.36683 13.42170 Alpha virt. eigenvalues -- 13.43473 13.45302 13.55963 13.56094 13.59440 Alpha virt. eigenvalues -- 13.67460 13.74052 13.77028 13.87091 13.91542 Alpha virt. eigenvalues -- 13.92793 13.94327 13.99955 14.05747 14.05778 Alpha virt. eigenvalues -- 14.09450 14.11759 14.11861 14.15275 14.20926 Alpha virt. eigenvalues -- 14.24395 14.29989 14.30981 14.33061 14.34939 Alpha virt. eigenvalues -- 14.40657 14.41680 14.46011 14.50446 14.57443 Alpha virt. eigenvalues -- 14.58469 14.72598 14.76121 14.85267 14.87820 Alpha virt. eigenvalues -- 14.87986 14.91157 15.05020 15.14512 15.28211 Alpha virt. eigenvalues -- 15.46767 15.47266 15.66803 15.80867 15.84733 Alpha virt. eigenvalues -- 15.86862 16.04604 16.04900 16.36061 16.50154 Alpha virt. eigenvalues -- 16.87895 16.88313 17.27136 17.44983 17.47640 Alpha virt. eigenvalues -- 17.55315 17.60223 17.80019 17.93548 17.97244 Alpha virt. eigenvalues -- 18.23026 18.31713 18.35744 18.42972 18.49408 Alpha virt. eigenvalues -- 18.61724 18.77467 18.91318 18.95409 19.08546 Alpha virt. eigenvalues -- 20.77519 20.84104 20.87597 25.02295 26.88805 Alpha virt. eigenvalues -- 27.83560 42.19852 69.42200 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -91.95203 -11.25865 -8.95341 -6.63493 -6.63411 1 1 C 1S 0.00000 0.56559 0.00006 -0.00006 0.00008 2 2S 0.00000 -0.42008 -0.00010 0.00005 -0.00009 3 3S 0.00002 0.07906 -0.00010 -0.00012 0.00002 4 4S -0.00012 0.00280 0.00018 0.00039 -0.00016 5 5S 0.00010 0.00196 0.00049 -0.00011 0.00139 6 6S 0.00003 0.00053 0.00014 -0.00019 0.00062 7 7PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 8 7PY 0.00000 -0.00065 0.00005 -0.00003 0.00005 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00007 -0.00001 11 8PY 0.00002 0.00043 -0.00003 -0.00008 -0.00004 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00001 -0.00003 -0.00016 -0.00032 -0.00041 14 9PY -0.00007 -0.00060 0.00045 0.00014 0.00069 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX -0.00002 0.00000 0.00006 -0.00005 0.00004 17 10PY -0.00026 -0.00045 0.00036 0.00218 -0.00042 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00001 -0.00001 -0.00014 -0.00010 20 11PY -0.00002 -0.00005 0.00002 0.00001 -0.00008 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 12D 0 0.00000 -0.00005 0.00001 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 -0.00007 0.00001 0.00000 0.00000 26 12D-2 0.00000 -0.00001 0.00000 0.00001 -0.00001 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0.00011 0.00011 0.00000 248 6PY 0.00005 0.00002 0.00002 0.00000 249 6PZ 0.00003 0.00002 0.00002 0.00000 250 7PX 0.00183 0.00091 0.00091 0.00000 251 7PY 0.00047 0.00024 0.00024 0.00000 252 7PZ 0.00037 0.00018 0.00018 0.00000 253 8PX 0.01348 0.00674 0.00674 0.00000 254 8PY 0.00379 0.00190 0.00190 0.00000 255 8PZ 0.00295 0.00147 0.00147 0.00000 256 9PX 0.00496 0.00248 0.00248 0.00000 257 9PY 0.00671 0.00336 0.00336 0.00000 258 9PZ 0.00777 0.00388 0.00388 0.00000 259 10D 0 0.00001 0.00000 0.00000 0.00000 260 10D+1 0.00002 0.00001 0.00001 0.00000 261 10D-1 0.00000 0.00000 0.00000 0.00000 262 10D+2 0.00002 0.00001 0.00001 0.00000 263 10D-2 0.00002 0.00001 0.00001 0.00000 264 11D 0 0.00019 0.00009 0.00009 0.00000 265 11D+1 0.00024 0.00012 0.00012 0.00000 266 11D-1 0.00000 0.00000 0.00000 0.00000 267 11D+2 0.00044 0.00022 0.00022 0.00000 268 11D-2 0.00027 0.00014 0.00014 0.00000 269 12D 0 0.00027 0.00013 0.00013 0.00000 270 12D+1 0.00139 0.00070 0.00070 0.00000 271 12D-1 0.00013 0.00006 0.00006 0.00000 272 12D+2 0.00078 0.00039 0.00039 0.00000 273 12D-2 0.00088 0.00044 0.00044 0.00000 274 13F 0 0.00000 0.00000 0.00000 0.00000 275 13F+1 0.00001 0.00000 0.00000 0.00000 276 13F-1 0.00000 0.00000 0.00000 0.00000 277 13F+2 0.00000 0.00000 0.00000 0.00000 278 13F-2 0.00000 0.00000 0.00000 0.00000 279 13F+3 0.00001 0.00000 0.00000 0.00000 280 13F-3 0.00001 0.00000 0.00000 0.00000 281 14F 0 0.00004 0.00002 0.00002 0.00000 282 14F+1 0.00004 0.00002 0.00002 0.00000 283 14F-1 0.00000 0.00000 0.00000 0.00000 284 14F+2 0.00009 0.00005 0.00005 0.00000 285 14F-2 0.00000 0.00000 0.00000 0.00000 286 14F+3 0.00004 0.00002 0.00002 0.00000 287 14F-3 0.00005 0.00002 0.00002 0.00000 288 15G 0 0.00000 0.00000 0.00000 0.00000 289 15G+1 0.00000 0.00000 0.00000 0.00000 290 15G-1 0.00000 0.00000 0.00000 0.00000 291 15G+2 0.00000 0.00000 0.00000 0.00000 292 15G-2 0.00000 0.00000 0.00000 0.00000 293 15G+3 0.00000 0.00000 0.00000 0.00000 294 15G-3 0.00000 0.00000 0.00000 0.00000 295 15G+4 0.00000 0.00000 0.00000 0.00000 296 15G-4 0.00000 0.00000 0.00000 0.00000 297 5 H 1S 0.03645 0.01823 0.01823 0.00000 298 2S 0.15002 0.07501 0.07501 0.00000 299 3S 0.39212 0.19606 0.19606 0.00000 300 4S 0.30671 0.15336 0.15336 0.00000 301 5S 0.02686 0.01343 0.01343 0.00000 302 6PX 0.00007 0.00004 0.00004 0.00000 303 6PY 0.00006 0.00003 0.00003 0.00000 304 6PZ 0.00017 0.00009 0.00009 0.00000 305 7PX 0.00064 0.00032 0.00032 0.00000 306 7PY 0.00058 0.00029 0.00029 0.00000 307 7PZ 0.00144 0.00072 0.00072 0.00000 308 8PX 0.00530 0.00265 0.00265 0.00000 309 8PY 0.00417 0.00208 0.00208 0.00000 310 8PZ 0.01086 0.00543 0.00543 0.00000 311 9PX 0.00635 0.00318 0.00318 0.00000 312 9PY 0.00554 0.00277 0.00277 0.00000 313 9PZ 0.00429 0.00214 0.00214 0.00000 314 10D 0 0.00002 0.00001 0.00001 0.00000 315 10D+1 0.00002 0.00001 0.00001 0.00000 316 10D-1 0.00002 0.00001 0.00001 0.00000 317 10D+2 0.00001 0.00000 0.00000 0.00000 318 10D-2 0.00001 0.00000 0.00000 0.00000 319 11D 0 0.00034 0.00017 0.00017 0.00000 320 11D+1 0.00037 0.00018 0.00018 0.00000 321 11D-1 0.00028 0.00014 0.00014 0.00000 322 11D+2 0.00008 0.00004 0.00004 0.00000 323 11D-2 0.00008 0.00004 0.00004 0.00000 324 12D 0 0.00085 0.00043 0.00043 0.00000 325 12D+1 0.00076 0.00038 0.00038 0.00000 326 12D-1 0.00045 0.00023 0.00023 0.00000 327 12D+2 0.00041 0.00021 0.00021 0.00000 328 12D-2 0.00013 0.00006 0.00006 0.00000 329 13F 0 0.00001 0.00000 0.00000 0.00000 330 13F+1 0.00001 0.00000 0.00000 0.00000 331 13F-1 0.00001 0.00000 0.00000 0.00000 332 13F+2 0.00000 0.00000 0.00000 0.00000 333 13F-2 0.00001 0.00000 0.00000 0.00000 334 13F+3 0.00000 0.00000 0.00000 0.00000 335 13F-3 0.00000 0.00000 0.00000 0.00000 336 14F 0 0.00006 0.00003 0.00003 0.00000 337 14F+1 0.00004 0.00002 0.00002 0.00000 338 14F-1 0.00003 0.00001 0.00001 0.00000 339 14F+2 0.00000 0.00000 0.00000 0.00000 340 14F-2 0.00002 0.00001 0.00001 0.00000 341 14F+3 0.00000 0.00000 0.00000 0.00000 342 14F-3 0.00001 0.00000 0.00000 0.00000 343 15G 0 0.00000 0.00000 0.00000 0.00000 344 15G+1 0.00000 0.00000 0.00000 0.00000 345 15G-1 0.00000 0.00000 0.00000 0.00000 346 15G+2 0.00000 0.00000 0.00000 0.00000 347 15G-2 0.00000 0.00000 0.00000 0.00000 348 15G+3 0.00000 0.00000 0.00000 0.00000 349 15G-3 0.00000 0.00000 0.00000 0.00000 350 15G+4 0.00000 0.00000 0.00000 0.00000 351 15G-4 0.00000 0.00000 0.00000 0.00000 352 6 H 1S 0.03645 0.01823 0.01823 0.00000 353 2S 0.15002 0.07501 0.07501 0.00000 354 3S 0.39212 0.19606 0.19606 0.00000 355 4S 0.30671 0.15336 0.15336 0.00000 356 5S 0.02686 0.01343 0.01343 0.00000 357 6PX 0.00007 0.00004 0.00004 0.00000 358 6PY 0.00006 0.00003 0.00003 0.00000 359 6PZ 0.00017 0.00009 0.00009 0.00000 360 7PX 0.00064 0.00032 0.00032 0.00000 361 7PY 0.00058 0.00029 0.00029 0.00000 362 7PZ 0.00144 0.00072 0.00072 0.00000 363 8PX 0.00530 0.00265 0.00265 0.00000 364 8PY 0.00417 0.00208 0.00208 0.00000 365 8PZ 0.01086 0.00543 0.00543 0.00000 366 9PX 0.00635 0.00318 0.00318 0.00000 367 9PY 0.00554 0.00277 0.00277 0.00000 368 9PZ 0.00429 0.00214 0.00214 0.00000 369 10D 0 0.00002 0.00001 0.00001 0.00000 370 10D+1 0.00002 0.00001 0.00001 0.00000 371 10D-1 0.00002 0.00001 0.00001 0.00000 372 10D+2 0.00001 0.00000 0.00000 0.00000 373 10D-2 0.00001 0.00000 0.00000 0.00000 374 11D 0 0.00034 0.00017 0.00017 0.00000 375 11D+1 0.00037 0.00018 0.00018 0.00000 376 11D-1 0.00028 0.00014 0.00014 0.00000 377 11D+2 0.00008 0.00004 0.00004 0.00000 378 11D-2 0.00008 0.00004 0.00004 0.00000 379 12D 0 0.00085 0.00043 0.00043 0.00000 380 12D+1 0.00076 0.00038 0.00038 0.00000 381 12D-1 0.00045 0.00023 0.00023 0.00000 382 12D+2 0.00041 0.00021 0.00021 0.00000 383 12D-2 0.00013 0.00006 0.00006 0.00000 384 13F 0 0.00001 0.00000 0.00000 0.00000 385 13F+1 0.00001 0.00000 0.00000 0.00000 386 13F-1 0.00001 0.00000 0.00000 0.00000 387 13F+2 0.00000 0.00000 0.00000 0.00000 388 13F-2 0.00001 0.00000 0.00000 0.00000 389 13F+3 0.00000 0.00000 0.00000 0.00000 390 13F-3 0.00000 0.00000 0.00000 0.00000 391 14F 0 0.00006 0.00003 0.00003 0.00000 392 14F+1 0.00004 0.00002 0.00002 0.00000 393 14F-1 0.00003 0.00001 0.00001 0.00000 394 14F+2 0.00000 0.00000 0.00000 0.00000 395 14F-2 0.00002 0.00001 0.00001 0.00000 396 14F+3 0.00000 0.00000 0.00000 0.00000 397 14F-3 0.00001 0.00000 0.00000 0.00000 398 15G 0 0.00000 0.00000 0.00000 0.00000 399 15G+1 0.00000 0.00000 0.00000 0.00000 400 15G-1 0.00000 0.00000 0.00000 0.00000 401 15G+2 0.00000 0.00000 0.00000 0.00000 402 15G-2 0.00000 0.00000 0.00000 0.00000 403 15G+3 0.00000 0.00000 0.00000 0.00000 404 15G-3 0.00000 0.00000 0.00000 0.00000 405 15G+4 0.00000 0.00000 0.00000 0.00000 406 15G-4 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.474983 0.303532 -0.011124 0.412478 0.427066 0.427066 2 S 0.303532 15.675403 0.306210 -0.033574 -0.043144 -0.043144 3 H -0.011124 0.306210 0.646050 0.006035 -0.005228 -0.005228 4 H 0.412478 -0.033574 0.006035 0.627874 -0.030054 -0.030054 5 H 0.427066 -0.043144 -0.005228 -0.030054 0.657674 -0.050665 6 H 0.427066 -0.043144 -0.005228 -0.030054 -0.050665 0.657674 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.034002 0.000000 2 S -0.165282 0.000000 3 H 0.063286 0.000000 4 H 0.047296 0.000000 5 H 0.044351 0.000000 6 H 0.044351 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.101996 0.000000 2 S -0.101996 0.000000 Electronic spatial extent (au): = 145.8808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7579 Y= 1.4846 Z= 0.0000 Tot= 1.6669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.3270 YY= -20.5462 ZZ= -22.7771 XY= -1.2944 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5564 YY= 0.3372 ZZ= -1.8936 XY= -1.2944 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9024 YYY= 0.0703 ZZZ= 0.0000 XYY= 1.4388 XXY= -0.0007 XXZ= 0.0000 XZZ= 0.9260 YZZ= 2.8905 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.6939 YYYY= -136.5945 ZZZZ= -37.0634 XXXY= -0.8568 XXXZ= 0.0000 YYYX= 0.5946 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -27.8233 XXZZ= -12.8097 YYZZ= -29.3734 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6290 N-N= 5.604592445669D+01 E-N=-1.152273399662D+03 KE= 4.376628294047D+02 Symmetry A' KE= 3.970386205208D+02 Symmetry A" KE= 4.062420888389D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -91.952033 121.178943 2 O -11.258646 16.024856 3 O -8.953414 18.707421 4 O -6.634926 17.566564 5 O -6.634111 17.588367 6 O -6.633368 17.627247 7 O -1.033154 1.630837 8 O -0.866096 1.734479 9 O -0.606325 1.076202 10 O -0.591268 0.983292 11 O -0.526846 1.337325 12 O -0.458868 1.674316 13 O -0.357530 1.701566 14 V 0.086792 0.344109 15 V 0.109751 0.412157 16 V 0.136935 0.264886 17 V 0.137022 0.242656 18 V 0.170074 0.618065 19 V 0.200074 0.318978 20 V 0.213305 0.387467 21 V 0.220137 0.318618 22 V 0.240738 0.484447 23 V 0.276341 0.628970 24 V 0.303428 1.265583 25 V 0.353860 0.979927 26 V 0.376118 0.988672 27 V 0.394632 0.758445 28 V 0.404469 0.892136 29 V 0.416044 0.900000 30 V 0.430091 0.988301 31 V 0.431275 0.891397 32 V 0.456224 0.793197 33 V 0.507737 0.765054 34 V 0.574797 0.818520 35 V 0.595610 0.829795 36 V 0.603998 0.954065 37 V 0.628848 0.706066 38 V 0.638817 0.979541 39 V 0.661109 0.854634 40 V 0.683169 0.932225 41 V 0.703178 1.035216 42 V 0.735709 0.890757 43 V 0.740149 0.955071 44 V 0.760856 1.550063 45 V 0.771541 0.961566 46 V 0.805415 1.253393 47 V 0.888546 1.249749 48 V 0.889958 1.189816 49 V 0.914057 1.097408 50 V 0.950942 1.422482 51 V 0.952710 1.141469 52 V 0.984426 1.288331 53 V 1.014078 1.469428 54 V 1.024650 1.443035 55 V 1.030021 1.655022 56 V 1.056005 1.581884 57 V 1.060397 1.758968 58 V 1.080584 1.648085 59 V 1.108059 1.606685 60 V 1.149755 1.806041 61 V 1.155013 1.344323 62 V 1.181250 2.008832 63 V 1.227272 2.018674 64 V 1.241217 1.890700 65 V 1.245226 2.111749 66 V 1.309979 2.130454 67 V 1.332352 2.380705 68 V 1.340208 2.190174 69 V 1.365568 2.016910 70 V 1.375888 1.870243 71 V 1.421430 2.160933 72 V 1.461900 1.648312 73 V 1.516980 1.878865 74 V 1.521690 1.885087 75 V 1.565799 2.001018 76 V 1.573226 2.072162 77 V 1.593092 2.234055 78 V 1.631410 1.951333 79 V 1.648547 1.872124 80 V 1.689018 2.014377 81 V 1.698714 1.926202 82 V 1.761128 2.004807 83 V 1.762428 1.977784 84 V 1.818868 2.175786 85 V 1.847984 2.070745 86 V 1.876936 2.088669 87 V 1.884536 2.321693 88 V 1.904995 2.225676 89 V 1.925050 2.366548 90 V 1.935336 2.101016 91 V 1.983987 2.300257 92 V 1.987130 2.345934 93 V 2.014107 2.416615 94 V 2.111448 2.716297 95 V 2.112272 2.371054 96 V 2.116233 2.786710 97 V 2.143803 2.778828 98 V 2.147712 2.619763 99 V 2.213807 2.686741 100 V 2.238793 2.771675 101 V 2.262034 2.428902 102 V 2.282559 2.699311 103 V 2.313959 2.701186 104 V 2.337766 2.758920 105 V 2.361472 2.698571 106 V 2.370798 2.812181 107 V 2.400981 2.943073 108 V 2.408719 2.639916 109 V 2.470942 3.010772 110 V 2.474626 3.135098 111 V 2.496755 2.910429 112 V 2.523054 2.972436 113 V 2.533006 2.914475 114 V 2.535342 2.924368 115 V 2.571634 3.057215 116 V 2.597229 2.891619 117 V 2.634415 3.314115 118 V 2.678846 3.197972 119 V 2.748635 3.432135 120 V 2.766188 3.580261 121 V 2.778129 3.519233 122 V 2.818112 3.732957 123 V 2.830535 3.375151 124 V 2.847695 3.565309 125 V 2.856889 3.487431 126 V 2.884570 4.133115 127 V 2.949325 3.174684 128 V 2.968382 3.768687 129 V 2.986379 3.689847 130 V 3.046722 3.536776 131 V 3.078345 3.790731 132 V 3.143616 3.756563 133 V 3.216748 3.736547 134 V 3.268456 3.829356 135 V 3.293812 3.905901 136 V 3.350560 4.349717 137 V 3.399305 4.226246 138 V 3.504689 4.387612 139 V 3.550450 4.895374 140 V 3.593980 4.749559 141 V 3.697838 5.776275 142 V 3.736827 4.939607 143 V 3.744672 4.596388 144 V 3.766101 5.546813 145 V 3.766710 4.577809 146 V 3.800250 4.959110 147 V 3.834722 4.992653 148 V 3.853922 4.837063 149 V 3.872585 4.315840 150 V 3.949257 5.045056 151 V 3.967891 4.852633 152 V 3.972949 4.945289 153 V 3.984542 6.023529 154 V 4.071637 4.607470 155 V 4.118956 5.281048 156 V 4.138343 4.398086 157 V 4.145783 4.779169 158 V 4.170648 5.236567 159 V 4.172745 4.557932 160 V 4.175085 4.819648 161 V 4.259812 4.870878 162 V 4.321817 4.999687 163 V 4.345945 6.153294 164 V 4.372575 4.859242 165 V 4.424526 4.955940 166 V 4.471471 5.087387 167 V 4.495712 4.906169 168 V 4.518193 5.084106 169 V 4.616771 5.245714 170 V 4.654567 5.227768 171 V 4.667771 5.444087 172 V 4.712778 5.264206 173 V 4.713040 5.370507 174 V 4.746712 5.291135 175 V 4.756487 5.229977 176 V 4.785299 5.170230 177 V 4.799862 5.350828 178 V 4.806724 5.268585 179 V 4.855739 5.146395 180 V 4.883726 5.369842 181 V 4.901247 5.342764 182 V 4.949397 5.299201 183 V 4.971756 5.723477 184 V 4.998133 5.347213 185 V 5.036678 5.638284 186 V 5.079733 5.975906 187 V 5.103257 5.432365 188 V 5.114359 5.926082 189 V 5.137741 6.164599 190 V 5.175454 5.639964 191 V 5.186846 6.437473 192 V 5.217134 5.781396 193 V 5.222781 5.990036 194 V 5.266699 6.205434 195 V 5.286683 5.819036 196 V 5.291401 6.307089 197 V 5.350434 6.253723 198 V 5.360048 6.437299 199 V 5.431525 6.044912 200 V 5.448494 6.531980 201 V 5.462372 6.331386 202 V 5.491952 6.510565 203 V 5.524063 6.121622 204 V 5.524261 7.108968 205 V 5.562251 6.271230 206 V 5.571061 6.366578 207 V 5.619366 6.355710 208 V 5.646666 6.780283 209 V 5.696803 6.549917 210 V 5.727642 6.991511 211 V 5.742892 6.284968 212 V 5.757989 7.667675 213 V 5.779725 6.140047 214 V 5.828343 6.434261 215 V 5.835473 6.784609 216 V 5.859715 7.063027 217 V 5.908102 6.779844 218 V 5.955375 6.938175 219 V 5.985658 6.948487 220 V 6.054140 6.715864 221 V 6.061279 6.906126 222 V 6.090666 6.912050 223 V 6.101988 6.861579 224 V 6.139236 6.957138 225 V 6.141800 7.206123 226 V 6.185976 7.279945 227 V 6.202319 6.926161 228 V 6.221714 9.265831 229 V 6.295780 7.628383 230 V 6.377676 7.140406 231 V 6.381508 7.478702 232 V 6.422901 7.253516 233 V 6.423429 7.595401 234 V 6.493093 7.104047 235 V 6.577808 7.432456 236 V 6.589418 8.902789 237 V 6.635417 7.336044 238 V 6.755937 7.565425 239 V 6.836325 7.749228 240 V 6.854573 7.465632 241 V 6.887378 7.823823 242 V 6.995152 7.643753 243 V 7.064310 7.727790 244 V 7.099258 10.361424 245 V 7.159802 8.240722 246 V 7.193078 7.934348 247 V 7.206014 7.977688 248 V 7.468167 8.347562 249 V 7.479827 8.309878 250 V 7.591875 8.288840 251 V 7.632796 8.635466 252 V 7.647846 8.682506 253 V 7.651121 8.308407 254 V 7.663159 8.676130 255 V 7.682128 9.096815 256 V 7.825508 9.064369 257 V 8.150215 9.361626 258 V 8.174212 8.921400 259 V 8.182224 9.066241 260 V 9.015361 11.965824 261 V 9.106947 9.758121 262 V 9.109684 13.791500 263 V 9.236893 10.320110 264 V 9.300385 12.426269 265 V 9.413177 11.636270 266 V 9.527298 10.165910 267 V 9.545588 12.389896 268 V 9.599821 12.429947 269 V 9.608342 13.889202 270 V 9.693553 12.755949 271 V 9.751574 11.363945 272 V 9.861395 11.176777 273 V 9.887021 12.473731 274 V 9.990342 11.940592 275 V 10.033425 11.689118 276 V 10.060722 13.441405 277 V 10.184938 13.623301 278 V 10.352474 11.519345 279 V 10.384171 11.763849 280 V 10.415056 12.501315 281 V 10.464298 11.471814 282 V 10.495575 11.575496 283 V 10.518805 11.717125 284 V 10.773053 12.320537 285 V 10.791573 12.378605 286 V 10.930545 12.619363 287 V 11.069254 12.729365 288 V 11.122770 12.887793 289 V 11.175315 13.114182 290 V 11.493304 14.029526 291 V 11.499847 14.088948 292 V 11.545630 13.693827 293 V 11.573044 12.907392 294 V 11.603718 12.868921 295 V 11.803980 12.970124 296 V 11.879757 15.032831 297 V 12.569114 14.531976 298 V 12.576322 14.452191 299 V 12.614058 13.057364 300 V 12.629265 13.105973 301 V 12.652853 13.039739 302 V 12.678133 13.011729 303 V 12.679889 13.030586 304 V 12.728777 13.393219 305 V 12.735457 13.317019 306 V 12.748268 13.258407 307 V 12.754451 13.116839 308 V 12.763336 13.170008 309 V 12.777785 13.221920 310 V 12.801325 13.224865 311 V 12.818064 13.491502 312 V 12.898391 13.520845 313 V 12.912409 13.483692 314 V 12.934277 13.504109 315 V 12.936526 13.369168 316 V 12.954935 13.694810 317 V 12.967366 13.393899 318 V 12.993483 13.616281 319 V 13.001695 13.619536 320 V 13.057570 13.511235 321 V 13.098121 14.393055 322 V 13.121010 14.839695 323 V 13.144600 14.282393 324 V 13.199061 15.550922 325 V 13.310419 14.159062 326 V 13.355414 13.930722 327 V 13.366832 14.104736 328 V 13.421699 14.122307 329 V 13.434729 14.042153 330 V 13.453019 14.114238 331 V 13.559631 14.038354 332 V 13.560941 14.053042 333 V 13.594401 14.138780 334 V 13.674600 14.197322 335 V 13.740518 14.219512 336 V 13.770276 14.429320 337 V 13.870911 15.144818 338 V 13.915420 14.536764 339 V 13.927927 14.504455 340 V 13.943269 14.539313 341 V 13.999546 14.619908 342 V 14.057465 14.656214 343 V 14.057776 14.710331 344 V 14.094499 14.735743 345 V 14.117590 14.767633 346 V 14.118611 14.811176 347 V 14.152746 15.533096 348 V 14.209257 14.868028 349 V 14.243951 15.815757 350 V 14.299892 14.990103 351 V 14.309811 15.067436 352 V 14.330614 14.921393 353 V 14.349390 15.083316 354 V 14.406569 15.654842 355 V 14.416797 15.604583 356 V 14.460112 15.221201 357 V 14.504462 15.813727 358 V 14.574433 15.445107 359 V 14.584688 15.587880 360 V 14.725978 15.445356 361 V 14.761213 15.498208 362 V 14.852672 15.525948 363 V 14.878203 15.823181 364 V 14.879855 15.550503 365 V 14.911572 15.786850 366 V 15.050201 15.726960 367 V 15.145119 15.990607 368 V 15.282111 16.127064 369 V 15.467668 16.404207 370 V 15.472661 16.409791 371 V 15.668030 16.531604 372 V 15.808669 16.746183 373 V 15.847334 16.721835 374 V 15.868623 17.563225 375 V 16.046036 16.725676 376 V 16.048998 16.723667 377 V 16.360612 16.970487 378 V 16.501537 18.006203 379 V 16.878951 18.744206 380 V 16.883133 18.709014 381 V 17.271361 18.732218 382 V 17.449832 18.412834 383 V 17.476401 18.818959 384 V 17.553152 18.599127 385 V 17.602229 18.683596 386 V 17.800188 18.866463 387 V 17.935478 19.064326 388 V 17.972437 19.091660 389 V 18.230257 19.653456 390 V 18.317131 19.721978 391 V 18.357439 19.729237 392 V 18.429724 19.763896 393 V 18.494080 19.862358 394 V 18.617236 19.708185 395 V 18.774669 20.525802 396 V 18.913179 21.252763 397 V 18.954091 21.243253 398 V 19.085457 20.634015 399 V 20.775191 23.212295 400 V 20.841042 23.095174 401 V 20.875969 23.140068 402 V 25.022953 69.261785 403 V 26.888049 71.546957 404 V 27.835605 72.928365 405 V 42.198519 81.305149 406 V 69.421995 116.358263 Total kinetic energy from orbitals= 4.376628294047D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 S(33) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Apr 2 22:30:42 2019, MaxMem= 13421772800 cpu: 44.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\C1H4S1\LOOS\02-Apr-2019\0 \\#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\C\S,1,1.82939003\H,2, 1.34584251,1,97.1035912\H,1,1.09139903,2,106.02325623,3,180.,0\X,1,1., 2,129.48465195,3,0.,0\H,1,1.09069821,5,55.21415843,2,90.,0\H,1,1.09069 821,5,55.21415843,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF=-43 7.7659453\MP2=-438.166832\MP3=-438.192922\PUHF=-437.7659453\PMP2-0=-43 8.166832\MP4SDQ=-438.1932802\CCSD=-438.19293\CCSD(T)=-438.2114296\RMSD =1.862e-09\PG=CS [SG(C1H2S1),X(H2)]\\@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 4 days 14 hours 12 minutes 17.1 seconds. File lengths (MBytes): RWF= 15123 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 2 22:30:43 2019.