diff --git a/G09/Large_core/Molecules/v5z/C2H4.out b/G09/Large_core/Molecules/v5z/C2H4.out new file mode 100644 index 0000000..402c08f --- /dev/null +++ b/G09/Large_core/Molecules/v5z/C2H4.out @@ -0,0 +1,84085 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H4.inp + Output=C2H4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-111660.inp" -scrdir="/mnt/beegfs/tmpdir/42440/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 111661. + + 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 + 1-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 Mon Apr 1 16:34:28 2019, MaxMem= 13421772800 cpu: 2.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 RCC + H 1 RCH 2 HCC + H 1 RCH 2 HCC 3 180. 0 + H 2 RCH 1 HCC 3 0. 0 + H 2 RCH 1 HCC 3 180. 0 + Variables: + RCC 1.32719 + RCH 1.08577 + HCC 121.95018 + + 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 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 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 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Apr 1 16:34:28 2019, MaxMem= 13421772800 cpu: 1.3 + (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 6 0 0.000000 0.000000 1.327189 + 3 1 0 0.921289 0.000000 -0.574572 + 4 1 0 -0.921289 0.000000 -0.574572 + 5 1 0 0.921289 0.000000 1.901761 + 6 1 0 -0.921289 0.000000 1.901761 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.327189 0.000000 + 3 H 1.085775 2.113165 0.000000 + 4 H 1.085775 2.113165 1.842578 0.000000 + 5 H 2.113165 1.085775 2.476333 3.086635 0.000000 + 6 H 2.113165 1.085775 3.086635 2.476333 1.842578 + 6 + 6 H 0.000000 + Stoichiometry C2H4 + Framework group D2H[C2"(C.C),SG(H4)] + Deg. of freedom 3 + Full point group D2H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.663594 + 2 6 0 0.000000 0.000000 -0.663594 + 3 1 0 0.000000 0.921289 1.238166 + 4 1 0 0.000000 -0.921289 1.238166 + 5 1 0 0.000000 0.921289 -1.238166 + 6 1 0 0.000000 -0.921289 -1.238166 + --------------------------------------------------------------------- + Rotational constants (GHZ): 147.6999281 30.1740593 25.0554140 + Leave Link 202 at Mon Apr 1 16:34:28 2019, MaxMem= 13421772800 cpu: 0.5 + (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: 8 primitive shells out of 156 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.254011736008 + 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 0.000000000000 0.000000000000 1.254011736008 + 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 0.000000000000 0.000000000000 1.254011736008 + 0.1656000000D+01 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.254011736008 + 0.6333000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.254011736008 + 0.2545000000D+00 0.1000000000D+01 + Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.254011736008 + 0.1019000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 1.254011736008 + 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 0.000000000000 0.000000000000 1.254011736008 + 0.1085000000D+01 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.254011736008 + 0.4496000000D+00 0.1000000000D+01 + Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.254011736008 + 0.1876000000D+00 0.1000000000D+01 + Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.254011736008 + 0.7606000000D-01 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.254011736008 + 0.3134000000D+01 0.1000000000D+01 + Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.254011736008 + 0.1233000000D+01 0.1000000000D+01 + Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.254011736008 + 0.4850000000D+00 0.1000000000D+01 + Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.254011736008 + 0.1910000000D+00 0.1000000000D+01 + Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 1.254011736008 + 0.2006000000D+01 0.1000000000D+01 + Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 1.254011736008 + 0.8380000000D+00 0.1000000000D+01 + Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 1.254011736008 + 0.3500000000D+00 0.1000000000D+01 + Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 1.254011736008 + 0.1753000000D+01 0.1000000000D+01 + Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 1.254011736008 + 0.6780000000D+00 0.1000000000D+01 + Atom C1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 1.254011736008 + 0.1259000000D+01 0.1000000000D+01 + Atom C2 Shell 22 S 9 bf 92 - 92 0.000000000000 0.000000000000 -1.254011736008 + 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 C2 Shell 23 S 7 bf 93 - 93 0.000000000000 0.000000000000 -1.254011736008 + 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 C2 Shell 24 S 1 bf 94 - 94 0.000000000000 0.000000000000 -1.254011736008 + 0.1656000000D+01 0.1000000000D+01 + Atom C2 Shell 25 S 1 bf 95 - 95 0.000000000000 0.000000000000 -1.254011736008 + 0.6333000000D+00 0.1000000000D+01 + Atom C2 Shell 26 S 1 bf 96 - 96 0.000000000000 0.000000000000 -1.254011736008 + 0.2545000000D+00 0.1000000000D+01 + Atom C2 Shell 27 S 1 bf 97 - 97 0.000000000000 0.000000000000 -1.254011736008 + 0.1019000000D+00 0.1000000000D+01 + Atom C2 Shell 28 P 4 bf 98 - 100 0.000000000000 0.000000000000 -1.254011736008 + 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 C2 Shell 29 P 1 bf 101 - 103 0.000000000000 0.000000000000 -1.254011736008 + 0.1085000000D+01 0.1000000000D+01 + Atom C2 Shell 30 P 1 bf 104 - 106 0.000000000000 0.000000000000 -1.254011736008 + 0.4496000000D+00 0.1000000000D+01 + Atom C2 Shell 31 P 1 bf 107 - 109 0.000000000000 0.000000000000 -1.254011736008 + 0.1876000000D+00 0.1000000000D+01 + Atom C2 Shell 32 P 1 bf 110 - 112 0.000000000000 0.000000000000 -1.254011736008 + 0.7606000000D-01 0.1000000000D+01 + Atom C2 Shell 33 D 1 bf 113 - 117 0.000000000000 0.000000000000 -1.254011736008 + 0.3134000000D+01 0.1000000000D+01 + Atom C2 Shell 34 D 1 bf 118 - 122 0.000000000000 0.000000000000 -1.254011736008 + 0.1233000000D+01 0.1000000000D+01 + Atom C2 Shell 35 D 1 bf 123 - 127 0.000000000000 0.000000000000 -1.254011736008 + 0.4850000000D+00 0.1000000000D+01 + Atom C2 Shell 36 D 1 bf 128 - 132 0.000000000000 0.000000000000 -1.254011736008 + 0.1910000000D+00 0.1000000000D+01 + Atom C2 Shell 37 F 1 bf 133 - 139 0.000000000000 0.000000000000 -1.254011736008 + 0.2006000000D+01 0.1000000000D+01 + Atom C2 Shell 38 F 1 bf 140 - 146 0.000000000000 0.000000000000 -1.254011736008 + 0.8380000000D+00 0.1000000000D+01 + Atom C2 Shell 39 F 1 bf 147 - 153 0.000000000000 0.000000000000 -1.254011736008 + 0.3500000000D+00 0.1000000000D+01 + Atom C2 Shell 40 G 1 bf 154 - 162 0.000000000000 0.000000000000 -1.254011736008 + 0.1753000000D+01 0.1000000000D+01 + Atom C2 Shell 41 G 1 bf 163 - 171 0.000000000000 0.000000000000 -1.254011736008 + 0.6780000000D+00 0.1000000000D+01 + Atom C2 Shell 42 H 1 bf 172 - 182 0.000000000000 0.000000000000 -1.254011736008 + 0.1259000000D+01 0.1000000000D+01 + Atom H3 Shell 43 S 4 bf 183 - 183 0.000000000000 1.740983911482 2.339795424280 + 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 44 S 1 bf 184 - 184 0.000000000000 1.740983911482 2.339795424280 + 0.1283000000D+01 0.1000000000D+01 + Atom H3 Shell 45 S 1 bf 185 - 185 0.000000000000 1.740983911482 2.339795424280 + 0.4655000000D+00 0.1000000000D+01 + Atom H3 Shell 46 S 1 bf 186 - 186 0.000000000000 1.740983911482 2.339795424280 + 0.1811000000D+00 0.1000000000D+01 + Atom H3 Shell 47 S 1 bf 187 - 187 0.000000000000 1.740983911482 2.339795424280 + 0.7279000000D-01 0.1000000000D+01 + Atom H3 Shell 48 P 1 bf 188 - 190 0.000000000000 1.740983911482 2.339795424280 + 0.4516000000D+01 0.1000000000D+01 + Atom H3 Shell 49 P 1 bf 191 - 193 0.000000000000 1.740983911482 2.339795424280 + 0.1712000000D+01 0.1000000000D+01 + Atom H3 Shell 50 P 1 bf 194 - 196 0.000000000000 1.740983911482 2.339795424280 + 0.6490000000D+00 0.1000000000D+01 + Atom H3 Shell 51 P 1 bf 197 - 199 0.000000000000 1.740983911482 2.339795424280 + 0.2460000000D+00 0.1000000000D+01 + Atom H3 Shell 52 D 1 bf 200 - 204 0.000000000000 1.740983911482 2.339795424280 + 0.2950000000D+01 0.1000000000D+01 + Atom H3 Shell 53 D 1 bf 205 - 209 0.000000000000 1.740983911482 2.339795424280 + 0.1206000000D+01 0.1000000000D+01 + Atom H3 Shell 54 D 1 bf 210 - 214 0.000000000000 1.740983911482 2.339795424280 + 0.4930000000D+00 0.1000000000D+01 + Atom H3 Shell 55 F 1 bf 215 - 221 0.000000000000 1.740983911482 2.339795424280 + 0.2506000000D+01 0.1000000000D+01 + Atom H3 Shell 56 F 1 bf 222 - 228 0.000000000000 1.740983911482 2.339795424280 + 0.8750000000D+00 0.1000000000D+01 + Atom H3 Shell 57 G 1 bf 229 - 237 0.000000000000 1.740983911482 2.339795424280 + 0.2358000000D+01 0.1000000000D+01 + Atom H4 Shell 58 S 4 bf 238 - 238 0.000000000000 -1.740983911482 2.339795424280 + 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 59 S 1 bf 239 - 239 0.000000000000 -1.740983911482 2.339795424280 + 0.1283000000D+01 0.1000000000D+01 + Atom H4 Shell 60 S 1 bf 240 - 240 0.000000000000 -1.740983911482 2.339795424280 + 0.4655000000D+00 0.1000000000D+01 + Atom H4 Shell 61 S 1 bf 241 - 241 0.000000000000 -1.740983911482 2.339795424280 + 0.1811000000D+00 0.1000000000D+01 + Atom H4 Shell 62 S 1 bf 242 - 242 0.000000000000 -1.740983911482 2.339795424280 + 0.7279000000D-01 0.1000000000D+01 + Atom H4 Shell 63 P 1 bf 243 - 245 0.000000000000 -1.740983911482 2.339795424280 + 0.4516000000D+01 0.1000000000D+01 + Atom H4 Shell 64 P 1 bf 246 - 248 0.000000000000 -1.740983911482 2.339795424280 + 0.1712000000D+01 0.1000000000D+01 + Atom H4 Shell 65 P 1 bf 249 - 251 0.000000000000 -1.740983911482 2.339795424280 + 0.6490000000D+00 0.1000000000D+01 + Atom H4 Shell 66 P 1 bf 252 - 254 0.000000000000 -1.740983911482 2.339795424280 + 0.2460000000D+00 0.1000000000D+01 + Atom H4 Shell 67 D 1 bf 255 - 259 0.000000000000 -1.740983911482 2.339795424280 + 0.2950000000D+01 0.1000000000D+01 + Atom H4 Shell 68 D 1 bf 260 - 264 0.000000000000 -1.740983911482 2.339795424280 + 0.1206000000D+01 0.1000000000D+01 + Atom H4 Shell 69 D 1 bf 265 - 269 0.000000000000 -1.740983911482 2.339795424280 + 0.4930000000D+00 0.1000000000D+01 + Atom H4 Shell 70 F 1 bf 270 - 276 0.000000000000 -1.740983911482 2.339795424280 + 0.2506000000D+01 0.1000000000D+01 + Atom H4 Shell 71 F 1 bf 277 - 283 0.000000000000 -1.740983911482 2.339795424280 + 0.8750000000D+00 0.1000000000D+01 + Atom H4 Shell 72 G 1 bf 284 - 292 0.000000000000 -1.740983911482 2.339795424280 + 0.2358000000D+01 0.1000000000D+01 + Atom H5 Shell 73 S 4 bf 293 - 293 0.000000000000 1.740983911482 -2.339795424280 + 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 74 S 1 bf 294 - 294 0.000000000000 1.740983911482 -2.339795424280 + 0.1283000000D+01 0.1000000000D+01 + Atom H5 Shell 75 S 1 bf 295 - 295 0.000000000000 1.740983911482 -2.339795424280 + 0.4655000000D+00 0.1000000000D+01 + Atom H5 Shell 76 S 1 bf 296 - 296 0.000000000000 1.740983911482 -2.339795424280 + 0.1811000000D+00 0.1000000000D+01 + Atom H5 Shell 77 S 1 bf 297 - 297 0.000000000000 1.740983911482 -2.339795424280 + 0.7279000000D-01 0.1000000000D+01 + Atom H5 Shell 78 P 1 bf 298 - 300 0.000000000000 1.740983911482 -2.339795424280 + 0.4516000000D+01 0.1000000000D+01 + Atom H5 Shell 79 P 1 bf 301 - 303 0.000000000000 1.740983911482 -2.339795424280 + 0.1712000000D+01 0.1000000000D+01 + Atom H5 Shell 80 P 1 bf 304 - 306 0.000000000000 1.740983911482 -2.339795424280 + 0.6490000000D+00 0.1000000000D+01 + Atom H5 Shell 81 P 1 bf 307 - 309 0.000000000000 1.740983911482 -2.339795424280 + 0.2460000000D+00 0.1000000000D+01 + Atom H5 Shell 82 D 1 bf 310 - 314 0.000000000000 1.740983911482 -2.339795424280 + 0.2950000000D+01 0.1000000000D+01 + Atom H5 Shell 83 D 1 bf 315 - 319 0.000000000000 1.740983911482 -2.339795424280 + 0.1206000000D+01 0.1000000000D+01 + Atom H5 Shell 84 D 1 bf 320 - 324 0.000000000000 1.740983911482 -2.339795424280 + 0.4930000000D+00 0.1000000000D+01 + Atom H5 Shell 85 F 1 bf 325 - 331 0.000000000000 1.740983911482 -2.339795424280 + 0.2506000000D+01 0.1000000000D+01 + Atom H5 Shell 86 F 1 bf 332 - 338 0.000000000000 1.740983911482 -2.339795424280 + 0.8750000000D+00 0.1000000000D+01 + Atom H5 Shell 87 G 1 bf 339 - 347 0.000000000000 1.740983911482 -2.339795424280 + 0.2358000000D+01 0.1000000000D+01 + Atom H6 Shell 88 S 4 bf 348 - 348 0.000000000000 -1.740983911482 -2.339795424280 + 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 89 S 1 bf 349 - 349 0.000000000000 -1.740983911482 -2.339795424280 + 0.1283000000D+01 0.1000000000D+01 + Atom H6 Shell 90 S 1 bf 350 - 350 0.000000000000 -1.740983911482 -2.339795424280 + 0.4655000000D+00 0.1000000000D+01 + Atom H6 Shell 91 S 1 bf 351 - 351 0.000000000000 -1.740983911482 -2.339795424280 + 0.1811000000D+00 0.1000000000D+01 + Atom H6 Shell 92 S 1 bf 352 - 352 0.000000000000 -1.740983911482 -2.339795424280 + 0.7279000000D-01 0.1000000000D+01 + Atom H6 Shell 93 P 1 bf 353 - 355 0.000000000000 -1.740983911482 -2.339795424280 + 0.4516000000D+01 0.1000000000D+01 + Atom H6 Shell 94 P 1 bf 356 - 358 0.000000000000 -1.740983911482 -2.339795424280 + 0.1712000000D+01 0.1000000000D+01 + Atom H6 Shell 95 P 1 bf 359 - 361 0.000000000000 -1.740983911482 -2.339795424280 + 0.6490000000D+00 0.1000000000D+01 + Atom H6 Shell 96 P 1 bf 362 - 364 0.000000000000 -1.740983911482 -2.339795424280 + 0.2460000000D+00 0.1000000000D+01 + Atom H6 Shell 97 D 1 bf 365 - 369 0.000000000000 -1.740983911482 -2.339795424280 + 0.2950000000D+01 0.1000000000D+01 + Atom H6 Shell 98 D 1 bf 370 - 374 0.000000000000 -1.740983911482 -2.339795424280 + 0.1206000000D+01 0.1000000000D+01 + Atom H6 Shell 99 D 1 bf 375 - 379 0.000000000000 -1.740983911482 -2.339795424280 + 0.4930000000D+00 0.1000000000D+01 + Atom H6 Shell 100 F 1 bf 380 - 386 0.000000000000 -1.740983911482 -2.339795424280 + 0.2506000000D+01 0.1000000000D+01 + Atom H6 Shell 101 F 1 bf 387 - 393 0.000000000000 -1.740983911482 -2.339795424280 + 0.8750000000D+00 0.1000000000D+01 + Atom H6 Shell 102 G 1 bf 394 - 402 0.000000000000 -1.740983911482 -2.339795424280 + 0.2358000000D+01 0.1000000000D+01 + There are 96 symmetry adapted cartesian basis functions of AG symmetry. + There are 40 symmetry adapted cartesian basis functions of B1G symmetry. + There are 54 symmetry adapted cartesian basis functions of B2G symmetry. + There are 76 symmetry adapted cartesian basis functions of B3G symmetry. + There are 40 symmetry adapted cartesian basis functions of AU symmetry. + There are 96 symmetry adapted cartesian basis functions of B1U symmetry. + There are 76 symmetry adapted cartesian basis functions of B2U symmetry. + There are 54 symmetry adapted cartesian basis functions of B3U symmetry. + There are 69 symmetry adapted basis functions of AG symmetry. + There are 33 symmetry adapted basis functions of B1G symmetry. + There are 42 symmetry adapted basis functions of B2G symmetry. + There are 57 symmetry adapted basis functions of B3G symmetry. + There are 33 symmetry adapted basis functions of AU symmetry. + There are 69 symmetry adapted basis functions of B1U symmetry. + There are 57 symmetry adapted basis functions of B2U symmetry. + There are 42 symmetry adapted basis functions of B3U symmetry. + 402 basis functions, 590 primitive gaussians, 532 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 33.4056044609 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= 2 SFac= 4.00D+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. + Leave Link 301 at Mon Apr 1 16:34:28 2019, MaxMem= 13421772800 cpu: 1.1 + (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= 402 RedAO= T EigKep= 1.62D-05 NBF= 69 33 42 57 33 69 57 42 + NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 69 33 42 57 33 69 57 42 + Leave Link 302 at Mon Apr 1 16:34:29 2019, MaxMem= 13421772800 cpu: 14.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Apr 1 16:34:29 2019, MaxMem= 13421772800 cpu: 2.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.28D-02 ExpMax= 9.68D+04 ExpMxC= 3.06D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -78.2708444175374 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) + Virtual (B2G) (AG) (B2U) (B1U) (B3G) (AG) (B3U) (AG) (B2U) + (B1U) (B2G) (B1U) (B2U) (B1G) (AG) (B3G) (B1U) + (B1U) (AU) (B3G) (B3U) (B2U) (AG) (AG) (B1U) (B3G) + (AG) (B3U) (B2G) (B2U) (B1G) (B2G) (B3U) (B3G) + (B1U) (B2U) (AG) (B2G) (B1U) (B1U) (AG) (AU) (B2U) + (B3G) (B1U) (AG) (B2U) (B1G) (B3G) (B3U) (AG) + (AU) (B3U) (B2U) (B3G) (AG) (B1G) (B3G) (B1U) + (B2U) (B2G) (AG) (B1U) (AU) (B2G) (B1U) (B3U) + (B1G) (B1U) (B3G) (B2U) (B3U) (AG) (AG) (AU) (B1U) + (B2G) (B2U) (B2G) (B3G) (B1U) (AG) (B1G) (B3U) + (B1U) (B3G) (B2U) (AG) (B3G) (B3U) (B2G) (AG) + (B2U) (B1U) (B2U) (AU) (B1G) (B3G) (B1U) (AG) + (B3U) (AG) (B2G) (AU) (AG) (B1U) (B3G) (B2U) (B2G) + (B2U) (B3G) (B1U) (B1G) (B3U) (B2U) (AG) (B3U) + (B3G) (B2U) (B1U) (B2G) (AU) (B1G) (AG) (B3G) + (B3U) (B3G) (B2G) (B1U) (AG) (B1G) (AU) (B1U) + (B3U) (AU) (B1G) (AG) (B1U) (B2U) (AG) (B2U) (B2G) + (B1U) (B3G) (AG) (B2U) (B1G) (B2G) (B3U) (AG) + (AU) (B3G) (B1U) (B2U) (B3U) (B2G) (B3G) (B1U) + (AG) (B1G) (B1U) (AU) (AG) (B2U) (AG) (B3G) (B1U) + (B2G) (B2U) (B1G) (AU) (B3U) (B3U) (B1U) (AG) + (B3G) (B3U) (B2U) (B2G) (B1U) (B3G) (AU) (B2U) + (AG) (B2G) (B1U) (B1G) (B3G) (B1U) (AG) (AG) (B3G) + (B2G) (B3U) (B2U) (B1G) (AU) (B3G) (B1U) (AU) + (B2U) (AG) (B2G) (B1U) (B3G) (B1G) (B3U) (B2U) + (B2U) (B3G) (B2G) (AG) (AU) (B1U) (B1U) (B3U) + (B2U) (AG) (B3G) (B2U) (B1U) (B1G) (AG) (B3G) + (B3U) (B3U) (B2G) (B2U) (AG) (B2G) (B3U) (B2G) + (B3G) (AU) (AG) (B1G) (B1U) (AG) (B3G) (B1U) (B2U) + (AG) (B1U) (B1G) (B3U) (B2U) (AU) (B1G) (B2G) + (AG) (AG) (B3U) (B1U) (B3G) (AU) (B3G) (B1U) (B2U) + (B2G) (B3G) (B1G) (B2U) (B1U) (AU) (B3U) (AG) + (B2G) (B1U) (AG) (B2U) (B2G) (B1U) (B3G) (AU) + (B2U) (B3U) (B1U) (B1U) (B2G) (AG) (B3G) (B1G) + (AU) (B3G) (B3U) (B1G) (AG) (B2U) (AG) (B2G) (B3U) + (B3G) (B1G) (AU) (B1U) (AG) (B3G) (B2G) (B1U) + (B2U) (AU) (B3U) (B1G) (B2U) (B1U) (B3U) (AU) + (AG) (B3G) (AG) (B2G) (B2U) (B3G) (B1U) (B1G) + (B1U) (B3U) (B2U) (B2G) (AU) (AG) (B3U) (B1G) + (B1U) (B2G) (B1G) (AG) (B2U) (B3G) (B2U) (B3U) + (B3G) (AG) (AU) (B1G) (B2G) (B3U) (B2G) (B1U) + (AU) (B2U) (AG) (B1U) (B2G) (AU) (B2U) (B3G) (B1U) + (AG) (B3G) (B1U) (AG) (B2U) (B3U) (B3G) (B1U) + (B1G) (AG) (B3G) (AU) (AG) (B2U) (B3G) (B2G) (B1U) + (B2U) (B1U) (B3U) (B1G) (B2G) (AU) (B3G) (B2U) + (AG) (B3G) (B3U) (B1G) (B1U) (B2G) (AU) (B2U) + (AG) (B2U) (B1U) (AG) (B3G) (B3G) (B1U) (AG) (B1U) + (B2U) (B3G) (AG) (B1U) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Mon Apr 1 16:34:30 2019, MaxMem= 13421772800 cpu: 20.5 + (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=3693893096. + IVT= 886046 IEndB= 886046 NGot= 13421772800 MDV= 12596619307 + LenX= 12596619307 LenY= 12596335751 + 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= 81003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -77.9124824937460 + DIIS: error= 5.74D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -77.9124824937460 IErMin= 1 ErrMin= 5.74D-02 + ErrMax= 5.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-01 BMatP= 2.39D-01 + IDIUse=3 WtCom= 4.26D-01 WtEn= 5.74D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.396 Goal= None Shift= 0.000 + GapD= 0.396 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=7.15D-04 MaxDP=5.75D-02 OVMax= 1.72D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -77.9973498198281 Delta-E= -0.084867326082 Rises=F Damp=T + DIIS: error= 2.15D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -77.9973498198281 IErMin= 2 ErrMin= 2.15D-02 + ErrMax= 2.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-02 BMatP= 2.39D-01 + IDIUse=3 WtCom= 7.85D-01 WtEn= 2.15D-01 + Coeff-Com: -0.611D+00 0.161D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.480D+00 0.148D+01 + Gap= 0.490 Goal= None Shift= 0.000 + RMSDP=2.84D-04 MaxDP=2.96D-02 DE=-8.49D-02 OVMax= 5.22D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -78.0700967109346 Delta-E= -0.072746891106 Rises=F Damp=F + DIIS: error= 4.16D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -78.0700967109346 IErMin= 3 ErrMin= 4.16D-03 + ErrMax= 4.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-04 BMatP= 4.63D-02 + IDIUse=3 WtCom= 9.58D-01 WtEn= 4.16D-02 + Coeff-Com: -0.281D-01 0.296D-02 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.269D-01 0.284D-02 0.102D+01 + Gap= 0.485 Goal= None Shift= 0.000 + RMSDP=2.21D-05 MaxDP=1.03D-03 DE=-7.27D-02 OVMax= 7.18D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -78.0703910437222 Delta-E= -0.000294332788 Rises=F Damp=F + DIIS: error= 6.72D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -78.0703910437222 IErMin= 4 ErrMin= 6.72D-04 + ErrMax= 6.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-06 BMatP= 2.85D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.72D-03 + Coeff-Com: 0.977D-02-0.133D-01-0.167D+00 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.971D-02-0.132D-01-0.166D+00 0.117D+01 + Gap= 0.485 Goal= None Shift= 0.000 + RMSDP=6.55D-06 MaxDP=2.71D-04 DE=-2.94D-04 OVMax= 1.60D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -78.0704071867995 Delta-E= -0.000016143077 Rises=F Damp=F + DIIS: error= 1.67D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -78.0704071867995 IErMin= 5 ErrMin= 1.67D-04 + ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-07 BMatP= 7.58D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 + Coeff-Com: 0.454D-03 0.239D-03-0.202D-01-0.164D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.453D-03 0.238D-03-0.202D-01-0.163D+00 0.118D+01 + Gap= 0.485 Goal= None Shift= 0.000 + RMSDP=2.17D-06 MaxDP=9.63D-05 DE=-1.61D-05 OVMax= 4.65D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -78.0704079870968 Delta-E= -0.000000800297 Rises=F Damp=F + DIIS: error= 9.08D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -78.0704079870968 IErMin= 6 ErrMin= 9.08D-06 + ErrMax= 9.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 3.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.188D-03 0.157D-03 0.502D-02 0.545D-02-0.165D+00 0.115D+01 + Coeff: -0.188D-03 0.157D-03 0.502D-02 0.545D-02-0.165D+00 0.115D+01 + Gap= 0.485 Goal= None Shift= 0.000 + RMSDP=3.59D-07 MaxDP=1.79D-05 DE=-8.00D-07 OVMax= 4.34D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -78.0704079963485 Delta-E= -0.000000009252 Rises=F Damp=F + DIIS: error= 2.39D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -78.0704079963485 IErMin= 7 ErrMin= 2.39D-06 + ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 3.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.230D-04-0.149D-04-0.908D-03 0.195D-02 0.189D-01-0.331D+00 + Coeff-Com: 0.131D+01 + Coeff: 0.230D-04-0.149D-04-0.908D-03 0.195D-02 0.189D-01-0.331D+00 + Coeff: 0.131D+01 + Gap= 0.485 Goal= None Shift= 0.000 + RMSDP=7.18D-08 MaxDP=3.37D-06 DE=-9.25D-09 OVMax= 1.30D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -78.0704079967906 Delta-E= -0.000000000442 Rises=F Damp=F + DIIS: error= 3.12D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -78.0704079967906 IErMin= 8 ErrMin= 3.12D-07 + ErrMax= 3.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-12 BMatP= 1.45D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.803D-05 0.905D-05 0.203D-03-0.485D-03-0.433D-02 0.907D-01 + Coeff-Com: -0.441D+00 0.136D+01 + Coeff: -0.803D-05 0.905D-05 0.203D-03-0.485D-03-0.433D-02 0.907D-01 + Coeff: -0.441D+00 0.136D+01 + Gap= 0.485 Goal= None Shift= 0.000 + RMSDP=1.06D-08 MaxDP=4.94D-07 DE=-4.42D-10 OVMax= 2.79D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -78.0704079967999 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 6.50D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -78.0704079967999 IErMin= 9 ErrMin= 6.50D-08 + ErrMax= 6.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-14 BMatP= 3.51D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.182D-05-0.195D-05-0.476D-04 0.140D-03 0.845D-03-0.220D-01 + Coeff-Com: 0.114D+00-0.452D+00 0.136D+01 + Coeff: 0.182D-05-0.195D-05-0.476D-04 0.140D-03 0.845D-03-0.220D-01 + Coeff: 0.114D+00-0.452D+00 0.136D+01 + Gap= 0.485 Goal= None Shift= 0.000 + RMSDP=2.03D-09 MaxDP=1.12D-07 DE=-9.32D-12 OVMax= 4.62D-07 + + SCF Done: E(ROHF) = -78.0704079968 A.U. after 9 cycles + NFock= 9 Conv=0.20D-08 -V/T= 2.0015 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.795012403160D+01 PE=-2.480968042115D+02 EE= 5.867066772215D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Apr 1 16:35:01 2019, MaxMem= 13421772800 cpu: 739.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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= 9.68D+04 ExpMxC= 3.06D+02 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 2.09D-04 + Largest core mixing into a valence orbital is 3.60D-05 + Largest valence mixing into a core orbital is 2.09D-04 + Largest core mixing into a valence orbital is 3.60D-05 + Range of M.O.s used for correlation: 3 402 + NBasis= 402 NAE= 8 NBE= 8 NFC= 2 NFV= 0 + NROrb= 400 NOA= 6 NOB= 6 NVA= 394 NVB= 394 + + **** Warning!!: The largest alpha MO coefficient is 0.46780303D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.46780303D+02 + + Singles contribution to E2= -0.1922294413D-14 + Leave Link 801 at Mon Apr 1 16:35:13 2019, MaxMem= 13421772800 cpu: 278.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 6 LenV= 13417111293 + LASXX= 23965348 LTotXX= 23965348 LenRXX= 48142126 + LTotAB= 24176778 MaxLAS= 107997600 LenRXY= 0 + NonZer= 72107474 LenScr= 108855296 LnRSAI= 107997600 + LnScr1= 162529280 LExtra= 0 Total= 427524302 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 6. + (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= 6 LenV= 13417111293 + LASXX= 23965348 LTotXX= 23965348 LenRXX= 47410771 + LTotAB= 23445423 MaxLAS= 107997600 LenRXY= 0 + NonZer= 71376119 LenScr= 107479040 LnRSAI= 107997600 + LnScr1= 162529280 LExtra= 0 Total= 425416691 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 6. + (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 = 0.1283508135D-01 E2= -0.3695914628D-01 + alpha-beta T2 = 0.9059349054D-01 E2= -0.2899031218D+00 + beta-beta T2 = 0.1283508135D-01 E2= -0.3695914628D-01 + ANorm= 0.1056533792D+01 + E2 = -0.3638214144D+00 EUMP2 = -0.78434229411176D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.78070407997D+02 E(PMP2)= -0.78434229411D+02 + Leave Link 804 at Mon Apr 1 16:36:15 2019, MaxMem= 13421772800 cpu: 1498.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 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=3693009848. + 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= 81003 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= 102 + NAB= 36 NAA= 15 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + MP4(R+Q)= 0.26107607D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.2104826D-02 conv= 1.00D-05. + RLE energy= -0.3539984452 + E3= -0.16012064D-01 EROMP3= -0.78450241475D+02 + E4(SDQ)= -0.13523331D-02 ROMP4(SDQ)= -0.78451593808D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.35372587 E(Corr)= -78.424133868 + NORM(A)= 0.10525548D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.6360813D-01 conv= 1.00D-05. + RLE energy= -0.3583040428 + DE(Corr)= -0.36939605 E(CORR)= -78.439804043 Delta=-1.57D-02 + NORM(A)= 0.10545455D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.8854656D-01 conv= 1.00D-05. + RLE energy= -0.3695173160 + DE(Corr)= -0.37200141 E(CORR)= -78.442409411 Delta=-2.61D-03 + NORM(A)= 0.10601768D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.6661127D-01 conv= 1.00D-05. + RLE energy= -0.3789117682 + DE(Corr)= -0.37581258 E(CORR)= -78.446220575 Delta=-3.81D-03 + NORM(A)= 0.10669624D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.3660418D-02 conv= 1.00D-05. + RLE energy= -0.3810286595 + DE(Corr)= -0.38027272 E(CORR)= -78.450680712 Delta=-4.46D-03 + NORM(A)= 0.10688157D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 5.1170842D-03 conv= 1.00D-05. + RLE energy= -0.3813494617 + DE(Corr)= -0.38119803 E(CORR)= -78.451606032 Delta=-9.25D-04 + NORM(A)= 0.10691215D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 8.6342239D-04 conv= 1.00D-05. + RLE energy= -0.3813422863 + DE(Corr)= -0.38134392 E(CORR)= -78.451751916 Delta=-1.46D-04 + NORM(A)= 0.10691231D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.5787697D-04 conv= 1.00D-05. + RLE energy= -0.3813442389 + DE(Corr)= -0.38134538 E(CORR)= -78.451753377 Delta=-1.46D-06 + NORM(A)= 0.10691226D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 6.6974762D-05 conv= 1.00D-05. + RLE energy= -0.3813437554 + DE(Corr)= -0.38134379 E(CORR)= -78.451751783 Delta= 1.59D-06 + NORM(A)= 0.10691227D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.1211561D-05 conv= 1.00D-05. + RLE energy= -0.3813439583 + DE(Corr)= -0.38134414 E(CORR)= -78.451752132 Delta=-3.49D-07 + NORM(A)= 0.10691225D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 6.2272580D-06 conv= 1.00D-05. + RLE energy= -0.3813440528 + DE(Corr)= -0.38134403 E(CORR)= -78.451752023 Delta= 1.09D-07 + NORM(A)= 0.10691225D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.5055969D-06 conv= 1.00D-05. + RLE energy= -0.3813440615 + DE(Corr)= -0.38134406 E(CORR)= -78.451752055 Delta=-3.18D-08 + NORM(A)= 0.10691225D+01 + CI/CC converged in 12 iterations to DelEn=-3.18D-08 Conv= 1.00D-07 ErrA1= 1.51D-06 Conv= 1.00D-05 + Largest amplitude= 8.81D-02 + Time for triples= 599746.71 seconds. + T4(CCSD)= -0.17158947D-01 + T5(CCSD)= 0.46906854D-03 + CCSD(T)= -0.78468441934D+02 + Discarding MO integrals. + Leave Link 913 at Mon Apr 1 23:58:53 2019, MaxMem= 13421772800 cpu: 612240.5 + (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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) + Virtual (AG) (B1U) (B2U) (B2G) (B3G) (AG) (B3U) (B1U) + (AG) (B2U) (B2G) (B1U) (B2U) (B1U) (B3G) (AG) + (B1G) (B3G) (AU) (B1U) (B2U) (B3U) (AG) (AG) (B3G) + (B3U) (AG) (B2U) (B1U) (B2G) (B2G) (B1G) (B3U) + (AG) (B1U) (B3G) (B2U) (B1U) (B2G) (B1U) (B2U) + (AG) (AU) (B3G) (B1U) (AG) (B2U) (B3G) (B1G) (AG) + (B3U) (B3G) (AU) (B3G) (B2U) (B3U) (B1U) (B1G) + (AG) (B2U) (B2G) (B1U) (AU) (B2G) (AG) (B3U) (B1G) + (B1U) (B3U) (B3G) (AG) (B1U) (B2U) (AG) (B2G) + (AU) (B1U) (B2U) (B3G) (B1U) (B1G) (AG) (B2G) + (B1U) (B3G) (B2U) (B3U) (AG) (B2G) (B3G) (B3U) + (AG) (B2U) (B1U) (AU) (B1G) (B2U) (B1U) (B3G) + (AU) (AG) (B3U) (AG) (B2G) (B3G) (AG) (B1U) (B2U) + (B2G) (B2U) (B3G) (B1U) (B2U) (B1G) (B3U) (AG) + (B3G) (B3U) (B2U) (B1U) (B2G) (AU) (AG) (B1G) + (B3G) (B3U) (B3G) (B1U) (AU) (B2G) (AG) (B1G) + (B1U) (B3U) (B1G) (B2U) (AU) (B1U) (AG) (AG) (B3G) + (B2U) (B2G) (B1U) (AG) (B2U) (B1G) (AU) (B3U) + (B2G) (AG) (B3G) (B1U) (B2G) (B3G) (B2U) (B3U) + (B1G) (AG) (B1U) (B1U) (AU) (B2U) (AG) (B2U) (AU) + (B2G) (B1U) (B1G) (B3G) (B3U) (AG) (B3U) (B1U) + (AG) (B3G) (B3U) (B1U) (B2G) (B2U) (B3G) (AU) + (B2U) (AG) (B3G) (B2G) (B1G) (B1U) (B1U) (AG) + (B3G) (AG) (B2G) (B3U) (B2U) (B1G) (AU) (B3G) + (B1U) (AU) (B2U) (B2G) (AG) (B1U) (B3G) (B1G) + (B3U) (B2U) (B2U) (B2G) (B3G) (AG) (AU) (B1U) + (B1U) (B2U) (B3U) (B3G) (AG) (B2U) (B1U) (B1G) + (AG) (B3G) (B3U) (B3U) (B2U) (B2G) (AG) (B2G) + (B3U) (B3G) (B2G) (AU) (AG) (B1G) (B1U) (B3G) + (AG) (B1U) (B2U) (B1U) (AG) (B1G) (B3U) (AU) (B2U) + (B2G) (B1G) (AG) (AG) (B1U) (B3U) (AU) (B3G) (B3G) + (B1U) (B2G) (B2U) (B3G) (B1G) (B2U) (B1U) (AU) + (B3U) (AG) (B2G) (B1U) (AG) (B2U) (B2G) (B1U) + (B3G) (AU) (B2U) (B3U) (B1U) (B1U) (B2G) (B3G) + (AG) (B1G) (B3G) (AU) (B3U) (B1G) (B2U) (AG) (B3U) + (AU) (B2G) (AG) (B3G) (B1G) (B2G) (B1U) (B3G) + (B1U) (B2U) (AG) (AU) (B1G) (B3U) (B2U) (B1U) + (AU) (B3U) (AG) (AG) (B3G) (B2U) (B2G) (B3G) (B1G) + (B1U) (B1U) (B3U) (B2G) (AU) (AG) (B2U) (B3U) + (B1U) (B1G) (B2G) (B1G) (B3G) (B2U) (AG) (B3U) + (B2U) (AG) (AU) (B2G) (B1G) (B3G) (B3U) (B1U) + (AU) (B2G) (B2U) (AG) (B1U) (B2G) (B2U) (B3G) + (AU) (B1U) (B3G) (AG) (AG) (B3U) (B1U) (B2U) (B3G) + (B1U) (B1G) (AG) (B3G) (AU) (B2U) (AG) (B3G) (B2G) + (B1U) (B2U) (B3U) (B1U) (B1G) (B2G) (AU) (B3G) + (B2U) (AG) (B3G) (B3U) (B1G) (B1U) (B2G) (AU) + (B2U) (AG) (B2U) (B1U) (AG) (B3G) (B3G) (B1U) + (AG) (B1U) (B2U) (B3G) (AG) (B1U) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -11.23060 -11.22883 -1.03471 -0.79232 -0.64161 + Alpha occ. eigenvalues -- -0.59094 -0.50484 -0.37882 + Alpha virt. eigenvalues -- 0.10604 0.11347 0.12377 0.12912 0.15768 + Alpha virt. eigenvalues -- 0.20817 0.21833 0.24545 0.26846 0.29926 + Alpha virt. eigenvalues -- 0.32548 0.38748 0.39113 0.40675 0.41640 + Alpha virt. eigenvalues -- 0.43534 0.43800 0.52747 0.55597 0.56236 + Alpha virt. eigenvalues -- 0.57789 0.60573 0.61735 0.67071 0.69349 + Alpha virt. eigenvalues -- 0.72392 0.74393 0.74877 0.75509 0.76171 + Alpha virt. eigenvalues -- 0.78088 0.79191 0.91200 0.91438 0.91597 + Alpha virt. eigenvalues -- 0.92968 0.98101 0.98241 0.99980 1.03080 + Alpha virt. eigenvalues -- 1.04385 1.06232 1.06244 1.08037 1.11927 + Alpha virt. eigenvalues -- 1.19351 1.25463 1.30321 1.41953 1.44825 + Alpha virt. eigenvalues -- 1.46270 1.49257 1.49472 1.51689 1.51771 + Alpha virt. eigenvalues -- 1.52288 1.55035 1.56645 1.58499 1.66097 + Alpha virt. eigenvalues -- 1.67865 1.69301 1.70784 1.71639 1.74386 + Alpha virt. eigenvalues -- 1.80703 1.84350 1.84453 1.89827 1.91066 + Alpha virt. eigenvalues -- 1.93048 1.93903 1.96460 2.01699 2.05919 + Alpha virt. eigenvalues -- 2.07030 2.10985 2.13758 2.15238 2.16155 + Alpha virt. eigenvalues -- 2.18971 2.19455 2.22775 2.24545 2.26130 + Alpha virt. eigenvalues -- 2.30981 2.34287 2.34535 2.37995 2.38487 + Alpha virt. eigenvalues -- 2.45401 2.60285 2.63703 2.64443 2.72997 + Alpha virt. eigenvalues -- 2.79102 2.82653 2.85054 2.85661 3.02855 + Alpha virt. eigenvalues -- 3.02986 3.03012 3.06040 3.12725 3.20025 + Alpha virt. eigenvalues -- 3.22111 3.23839 3.26331 3.31786 3.34832 + Alpha virt. eigenvalues -- 3.48361 3.51086 3.53149 3.55120 3.56850 + Alpha virt. eigenvalues -- 3.61059 3.64120 3.67500 3.73268 3.73383 + Alpha virt. eigenvalues -- 3.75442 3.80809 3.83386 3.86818 3.89716 + Alpha virt. eigenvalues -- 3.96457 3.96967 4.01707 4.03672 4.04791 + Alpha virt. eigenvalues -- 4.05272 4.11006 4.11750 4.18591 4.21496 + Alpha virt. eigenvalues -- 4.27069 4.28924 4.31195 4.34938 4.40226 + Alpha virt. eigenvalues -- 4.41289 4.43185 4.43482 4.45561 4.47840 + Alpha virt. eigenvalues -- 4.55405 4.56647 4.59472 4.60409 4.66246 + Alpha virt. eigenvalues -- 4.67737 4.76608 4.78482 4.79716 4.86718 + Alpha virt. eigenvalues -- 4.86843 4.87336 4.89736 4.91743 4.94520 + Alpha virt. eigenvalues -- 5.01918 5.12436 5.14425 5.15514 5.24534 + Alpha virt. eigenvalues -- 5.26551 5.26635 5.28415 5.28415 5.28986 + Alpha virt. eigenvalues -- 5.29297 5.32665 5.41609 5.42166 5.46126 + Alpha virt. eigenvalues -- 5.46896 5.55864 5.59053 5.59158 5.62851 + Alpha virt. eigenvalues -- 5.67678 5.71364 5.72486 5.88694 5.91088 + Alpha virt. eigenvalues -- 5.92192 5.99106 5.99143 6.11450 6.17185 + Alpha virt. eigenvalues -- 6.28108 6.38885 6.45916 6.47459 6.48910 + Alpha virt. eigenvalues -- 6.56396 6.62610 6.84520 6.86441 6.97703 + Alpha virt. eigenvalues -- 7.05509 7.07704 7.12677 7.18244 7.21722 + Alpha virt. eigenvalues -- 7.26127 7.29275 7.38648 7.47131 7.52918 + Alpha virt. eigenvalues -- 7.54904 7.62353 7.71800 7.74887 7.93511 + Alpha virt. eigenvalues -- 8.04489 8.15570 8.19831 8.21308 8.34276 + Alpha virt. eigenvalues -- 8.34327 8.39458 8.47869 8.48212 8.62917 + Alpha virt. eigenvalues -- 8.78986 8.85758 8.90988 9.01397 9.04387 + Alpha virt. eigenvalues -- 9.13009 9.14726 9.22249 9.22655 9.34246 + Alpha virt. eigenvalues -- 9.38489 9.52426 9.58139 9.59438 9.77299 + Alpha virt. eigenvalues -- 9.86963 9.94277 9.96841 10.00436 10.03086 + Alpha virt. eigenvalues -- 10.03711 10.07001 10.18227 10.18727 10.22330 + Alpha virt. eigenvalues -- 10.24790 10.31985 10.32806 10.40897 10.42700 + Alpha virt. eigenvalues -- 10.63813 10.65090 10.65402 10.69742 10.78634 + Alpha virt. eigenvalues -- 10.89000 10.90388 10.91601 11.05515 11.16695 + Alpha virt. eigenvalues -- 11.17420 11.20901 11.22007 11.23355 11.42059 + Alpha virt. eigenvalues -- 11.45824 11.52508 11.55905 11.59023 11.80089 + Alpha virt. eigenvalues -- 11.84365 11.93255 12.03742 12.07656 12.47513 + Alpha virt. eigenvalues -- 12.49535 12.62092 12.63472 12.63812 12.72765 + Alpha virt. eigenvalues -- 12.74175 12.75989 12.78639 12.80881 12.81884 + Alpha virt. eigenvalues -- 12.82961 12.83722 12.83991 12.86425 12.87996 + Alpha virt. eigenvalues -- 12.88851 12.90640 12.93732 12.96732 12.97721 + Alpha virt. eigenvalues -- 13.04475 13.10677 13.14146 13.30507 13.34299 + Alpha virt. eigenvalues -- 13.37394 13.37724 13.50371 13.54159 13.56853 + Alpha virt. eigenvalues -- 13.61856 13.62105 13.75779 13.76040 13.80073 + Alpha virt. eigenvalues -- 13.95872 13.96402 13.99094 13.99512 13.99991 + Alpha virt. eigenvalues -- 14.00039 14.01886 14.07061 14.09758 14.11988 + Alpha virt. eigenvalues -- 14.17698 14.18130 14.22711 14.24193 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0.00001 0.00000 + 334 14F-1 0.00002 0.00001 0.00001 0.00000 + 335 14F+2 0.00006 0.00003 0.00003 0.00000 + 336 14F-2 0.00005 0.00002 0.00002 0.00000 + 337 14F+3 0.00006 0.00003 0.00003 0.00000 + 338 14F-3 0.00003 0.00002 0.00002 0.00000 + 339 15G 0 0.00000 0.00000 0.00000 0.00000 + 340 15G+1 0.00000 0.00000 0.00000 0.00000 + 341 15G-1 0.00000 0.00000 0.00000 0.00000 + 342 15G+2 0.00000 0.00000 0.00000 0.00000 + 343 15G-2 0.00000 0.00000 0.00000 0.00000 + 344 15G+3 0.00000 0.00000 0.00000 0.00000 + 345 15G-3 0.00000 0.00000 0.00000 0.00000 + 346 15G+4 0.00000 0.00000 0.00000 0.00000 + 347 15G-4 0.00000 0.00000 0.00000 0.00000 + 348 6 H 1S 0.03640 0.01820 0.01820 0.00000 + 349 2S 0.15011 0.07505 0.07505 0.00000 + 350 3S 0.38921 0.19460 0.19460 0.00000 + 351 4S 0.28753 0.14376 0.14376 0.00000 + 352 5S 0.02924 0.01462 0.01462 0.00000 + 353 6PX 0.00003 0.00002 0.00002 0.00000 + 354 6PY 0.00018 0.00009 0.00009 0.00000 + 355 6PZ 0.00008 0.00004 0.00004 0.00000 + 356 7PX 0.00039 0.00019 0.00019 0.00000 + 357 7PY 0.00158 0.00079 0.00079 0.00000 + 358 7PZ 0.00077 0.00039 0.00039 0.00000 + 359 8PX 0.00342 0.00171 0.00171 0.00000 + 360 8PY 0.01144 0.00572 0.00572 0.00000 + 361 8PZ 0.00544 0.00272 0.00272 0.00000 + 362 9PX 0.01007 0.00504 0.00504 0.00000 + 363 9PY 0.00462 0.00231 0.00231 0.00000 + 364 9PZ 0.00240 0.00120 0.00120 0.00000 + 365 10D 0 0.00001 0.00001 0.00001 0.00000 + 366 10D+1 0.00001 0.00000 0.00000 0.00000 + 367 10D-1 0.00002 0.00001 0.00001 0.00000 + 368 10D+2 0.00002 0.00001 0.00001 0.00000 + 369 10D-2 0.00001 0.00001 0.00001 0.00000 + 370 11D 0 0.00011 0.00006 0.00006 0.00000 + 371 11D+1 0.00006 0.00003 0.00003 0.00000 + 372 11D-1 0.00050 0.00025 0.00025 0.00000 + 373 11D+2 0.00035 0.00018 0.00018 0.00000 + 374 11D-2 0.00014 0.00007 0.00007 0.00000 + 375 12D 0 0.00039 0.00020 0.00020 0.00000 + 376 12D+1 0.00063 0.00032 0.00032 0.00000 + 377 12D-1 0.00056 0.00028 0.00028 0.00000 + 378 12D+2 0.00047 0.00023 0.00023 0.00000 + 379 12D-2 0.00085 0.00042 0.00042 0.00000 + 380 13F 0 0.00001 0.00000 0.00000 0.00000 + 381 13F+1 0.00000 0.00000 0.00000 0.00000 + 382 13F-1 0.00001 0.00000 0.00000 0.00000 + 383 13F+2 0.00001 0.00001 0.00001 0.00000 + 384 13F-2 0.00000 0.00000 0.00000 0.00000 + 385 13F+3 0.00000 0.00000 0.00000 0.00000 + 386 13F-3 0.00001 0.00000 0.00000 0.00000 + 387 14F 0 0.00002 0.00001 0.00001 0.00000 + 388 14F+1 0.00001 0.00001 0.00001 0.00000 + 389 14F-1 0.00002 0.00001 0.00001 0.00000 + 390 14F+2 0.00006 0.00003 0.00003 0.00000 + 391 14F-2 0.00005 0.00002 0.00002 0.00000 + 392 14F+3 0.00006 0.00003 0.00003 0.00000 + 393 14F-3 0.00003 0.00002 0.00002 0.00000 + 394 15G 0 0.00000 0.00000 0.00000 0.00000 + 395 15G+1 0.00000 0.00000 0.00000 0.00000 + 396 15G-1 0.00000 0.00000 0.00000 0.00000 + 397 15G+2 0.00000 0.00000 0.00000 0.00000 + 398 15G-2 0.00000 0.00000 0.00000 0.00000 + 399 15G+3 0.00000 0.00000 0.00000 0.00000 + 400 15G-3 0.00000 0.00000 0.00000 0.00000 + 401 15G+4 0.00000 0.00000 0.00000 0.00000 + 402 15G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.599642 0.727938 0.432169 0.432169 -0.033318 -0.033318 + 2 C 0.727938 4.599642 -0.033318 -0.033318 0.432169 0.432169 + 3 H 0.432169 -0.033318 0.583871 -0.041276 -0.010465 0.006377 + 4 H 0.432169 -0.033318 -0.041276 0.583871 0.006377 -0.010465 + 5 H -0.033318 0.432169 -0.010465 0.006377 0.583871 -0.041276 + 6 H -0.033318 0.432169 0.006377 -0.010465 -0.041276 0.583871 + 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 C 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 -0.125282 0.000000 + 2 C -0.125282 0.000000 + 3 H 0.062641 0.000000 + 4 H 0.062641 0.000000 + 5 H 0.062641 0.000000 + 6 H 0.062641 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 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 83.0761 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.0377 YY= -12.4467 ZZ= -12.1125 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.5054 YY= 1.0856 ZZ= 1.4198 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -20.6904 YYYY= -26.9799 ZZZZ= -67.9870 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.7545 XXZZ= -15.7370 YYZZ= -13.0749 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.340560446093D+01 E-N=-2.480968043935D+02 KE= 7.795012403160D+01 + Symmetry AG KE= 3.756974081839D+01 + Symmetry B1G KE= 2.862956261013D-22 + Symmetry B2G KE=-6.029021375627D-20 + Symmetry B3G KE= 2.091336906237D+00 + Symmetry AU KE= 2.012934216881D-21 + Symmetry B1U KE= 3.451804063530D+01 + Symmetry B2U KE= 1.857975594962D+00 + Symmetry B3U KE= 1.913030076709D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (AG)--O -11.230603 16.012177 + 2 (B1U)--O -11.228832 16.031220 + 3 (AG)--O -1.034712 1.492751 + 4 (B1U)--O -0.792319 1.227801 + 5 (B2U)--O -0.641607 0.928988 + 6 (AG)--O -0.590938 1.279942 + 7 (B3G)--O -0.504840 1.045668 + 8 (B3U)--O -0.378822 0.956515 + 9 (AG)--V 0.106040 0.250782 + 10 (B1U)--V 0.113472 0.226011 + 11 (B2U)--V 0.123767 0.225334 + 12 (B2G)--V 0.129118 0.642670 + 13 (B3G)--V 0.157683 0.224045 + 14 (AG)--V 0.208169 0.280167 + 15 (B3U)--V 0.218326 0.399863 + 16 (B1U)--V 0.245446 0.284443 + 17 (AG)--V 0.268456 0.370054 + 18 (B2U)--V 0.299257 0.404616 + 19 (B2G)--V 0.325477 0.919766 + 20 (B1U)--V 0.387482 0.787974 + 21 (B2U)--V 0.391131 0.898388 + 22 (B1U)--V 0.406747 0.613673 + 23 (B3G)--V 0.416400 0.570739 + 24 (AG)--V 0.435341 1.000415 + 25 (B1G)--V 0.437999 0.566936 + 26 (B3G)--V 0.527472 0.815330 + 27 (AU)--V 0.555972 0.648740 + 28 (B1U)--V 0.562363 1.017544 + 29 (B2U)--V 0.577891 0.714350 + 30 (B3U)--V 0.605730 0.729105 + 31 (AG)--V 0.617347 0.859923 + 32 (AG)--V 0.670712 0.826144 + 33 (B3G)--V 0.693493 0.753125 + 34 (B3U)--V 0.723920 0.766162 + 35 (AG)--V 0.743933 1.003950 + 36 (B2U)--V 0.748775 0.969323 + 37 (B1U)--V 0.755092 1.464758 + 38 (B2G)--V 0.761711 0.896488 + 39 (B2G)--V 0.780884 0.864645 + 40 (B1G)--V 0.791915 0.829728 + 41 (B3U)--V 0.912002 1.580162 + 42 (AG)--V 0.914379 1.018021 + 43 (B1U)--V 0.915966 1.035048 + 44 (B3G)--V 0.929679 1.709810 + 45 (B2U)--V 0.981013 1.507171 + 46 (B1U)--V 0.982415 1.511561 + 47 (B2G)--V 0.999801 1.701755 + 48 (B1U)--V 1.030803 1.731117 + 49 (B2U)--V 1.043849 1.157075 + 50 (AG)--V 1.062319 1.552352 + 51 (AU)--V 1.062440 1.128636 + 52 (B3G)--V 1.080368 1.239846 + 53 (B1U)--V 1.119270 1.755689 + 54 (AG)--V 1.193511 1.721931 + 55 (B2U)--V 1.254633 1.580545 + 56 (B3G)--V 1.303206 1.426217 + 57 (B1G)--V 1.419529 1.761983 + 58 (AG)--V 1.448250 1.720812 + 59 (B3U)--V 1.462700 1.695460 + 60 (B3G)--V 1.492566 1.908224 + 61 (AU)--V 1.494717 1.730818 + 62 (B3G)--V 1.516886 1.775459 + 63 (B2U)--V 1.517713 1.698488 + 64 (B3U)--V 1.522881 1.860835 + 65 (B1U)--V 1.550349 2.057984 + 66 (B1G)--V 1.566449 1.720278 + 67 (AG)--V 1.584988 1.895185 + 68 (B2U)--V 1.660974 1.885485 + 69 (B2G)--V 1.678650 1.865350 + 70 (B1U)--V 1.693012 1.819818 + 71 (AU)--V 1.707838 1.788706 + 72 (B2G)--V 1.716387 1.854754 + 73 (AG)--V 1.743861 2.373605 + 74 (B3U)--V 1.807026 1.929680 + 75 (B1G)--V 1.843502 1.945423 + 76 (B1U)--V 1.844525 2.810856 + 77 (B3U)--V 1.898267 2.028731 + 78 (B3G)--V 1.910659 2.163240 + 79 (AG)--V 1.930480 2.114113 + 80 (B1U)--V 1.939035 2.289501 + 81 (B2U)--V 1.964601 2.385099 + 82 (AG)--V 2.016994 2.341850 + 83 (B2G)--V 2.059195 2.134728 + 84 (AU)--V 2.070298 2.320415 + 85 (B1U)--V 2.109852 3.029579 + 86 (B2U)--V 2.137575 2.504948 + 87 (B3G)--V 2.152383 2.626831 + 88 (B1U)--V 2.161551 2.449662 + 89 (B1G)--V 2.189715 2.291172 + 90 (AG)--V 2.194546 2.610296 + 91 (B2G)--V 2.227746 3.083446 + 92 (B1U)--V 2.245454 2.327519 + 93 (B3G)--V 2.261302 2.362069 + 94 (B2U)--V 2.309807 2.679674 + 95 (B3U)--V 2.342873 2.454503 + 96 (AG)--V 2.345347 2.596541 + 97 (B2G)--V 2.379947 2.567896 + 98 (B3G)--V 2.384873 2.666170 + 99 (B3U)--V 2.454008 3.616786 + 100 (AG)--V 2.602850 3.324007 + 101 (B2U)--V 2.637032 2.874682 + 102 (B1U)--V 2.644428 2.945710 + 103 (AU)--V 2.729967 2.887019 + 104 (B1G)--V 2.791016 3.050488 + 105 (B2U)--V 2.826532 3.851319 + 106 (B1U)--V 2.850540 3.393593 + 107 (B3G)--V 2.856615 3.427263 + 108 (AU)--V 3.028550 3.247419 + 109 (AG)--V 3.029860 3.935510 + 110 (B3U)--V 3.030123 3.771772 + 111 (AG)--V 3.060401 3.681337 + 112 (B2G)--V 3.127253 3.764837 + 113 (B3G)--V 3.200246 3.453817 + 114 (AG)--V 3.221109 3.789870 + 115 (B1U)--V 3.238389 4.102562 + 116 (B2U)--V 3.263314 3.536349 + 117 (B2G)--V 3.317860 3.961997 + 118 (B2U)--V 3.348316 3.865316 + 119 (B3G)--V 3.483612 4.162002 + 120 (B1U)--V 3.510856 4.337984 + 121 (B2U)--V 3.531485 3.860334 + 122 (B1G)--V 3.551202 3.809334 + 123 (B3U)--V 3.568503 3.884419 + 124 (AG)--V 3.610588 4.031543 + 125 (B3G)--V 3.641198 4.273658 + 126 (B3U)--V 3.674996 4.267565 + 127 (B2U)--V 3.732685 4.209084 + 128 (B1U)--V 3.733826 4.130883 + 129 (B2G)--V 3.754424 4.078206 + 130 (AU)--V 3.808087 4.123566 + 131 (AG)--V 3.833858 4.299072 + 132 (B1G)--V 3.868179 4.489896 + 133 (B3G)--V 3.897161 4.370294 + 134 (B3U)--V 3.964573 4.385289 + 135 (B3G)--V 3.969668 4.355232 + 136 (B1U)--V 4.017075 4.424601 + 137 (AU)--V 4.036717 4.257818 + 138 (B2G)--V 4.047908 4.373312 + 139 (AG)--V 4.052716 4.845526 + 140 (B1G)--V 4.110057 4.384508 + 141 (B1U)--V 4.117500 4.943075 + 142 (B3U)--V 4.185907 4.374754 + 143 (B1G)--V 4.214962 4.445760 + 144 (B2U)--V 4.270694 4.484446 + 145 (AU)--V 4.289241 4.816067 + 146 (B1U)--V 4.311947 4.808306 + 147 (AG)--V 4.349378 4.968835 + 148 (AG)--V 4.402258 5.311990 + 149 (B3G)--V 4.412887 4.658110 + 150 (B2U)--V 4.431850 4.970124 + 151 (B2G)--V 4.434819 4.813863 + 152 (B1U)--V 4.455615 5.157029 + 153 (AG)--V 4.478396 4.960706 + 154 (B2U)--V 4.554046 5.112167 + 155 (B1G)--V 4.566471 4.872977 + 156 (AU)--V 4.594720 4.781110 + 157 (B3U)--V 4.604086 4.976022 + 158 (B2G)--V 4.662458 5.398109 + 159 (AG)--V 4.677373 5.273437 + 160 (B3G)--V 4.766079 5.288857 + 161 (B1U)--V 4.784822 5.226827 + 162 (B2G)--V 4.797165 5.010024 + 163 (B3G)--V 4.867182 5.234675 + 164 (B2U)--V 4.868431 5.305578 + 165 (B3U)--V 4.873365 5.416521 + 166 (B1G)--V 4.897364 5.048382 + 167 (AG)--V 4.917431 5.258034 + 168 (B1U)--V 4.945199 5.643121 + 169 (B1U)--V 5.019178 5.318861 + 170 (AU)--V 5.124363 5.570927 + 171 (B2U)--V 5.144245 5.349659 + 172 (AG)--V 5.155139 5.508554 + 173 (B2U)--V 5.245337 5.491949 + 174 (AU)--V 5.265514 5.512314 + 175 (B2G)--V 5.266348 5.496523 + 176 (B1U)--V 5.284149 5.763224 + 177 (B1G)--V 5.284151 5.632805 + 178 (B3G)--V 5.289863 5.764549 + 179 (B3U)--V 5.292974 5.462841 + 180 (AG)--V 5.326647 6.604482 + 181 (B3U)--V 5.416093 5.793646 + 182 (B1U)--V 5.421661 5.948818 + 183 (AG)--V 5.461264 6.103253 + 184 (B3G)--V 5.468961 5.832802 + 185 (B3U)--V 5.558636 6.161416 + 186 (B1U)--V 5.590532 6.006689 + 187 (B2G)--V 5.591580 6.085584 + 188 (B2U)--V 5.628511 6.997400 + 189 (B3G)--V 5.676778 6.173843 + 190 (AU)--V 5.713642 6.172356 + 191 (B2U)--V 5.724862 5.945638 + 192 (AG)--V 5.886942 6.471551 + 193 (B3G)--V 5.910882 6.484326 + 194 (B2G)--V 5.921920 6.341938 + 195 (B1G)--V 5.991059 6.622192 + 196 (B1U)--V 5.991433 6.902928 + 197 (B1U)--V 6.114502 7.165211 + 198 (AG)--V 6.171855 7.401784 + 199 (B3G)--V 6.281076 6.859745 + 200 (AG)--V 6.388851 7.908576 + 201 (B2G)--V 6.459163 7.211898 + 202 (B3U)--V 6.474592 7.007684 + 203 (B2U)--V 6.489103 6.957878 + 204 (B1G)--V 6.563964 6.932990 + 205 (AU)--V 6.626102 7.117060 + 206 (B3G)--V 6.845199 7.742635 + 207 (B1U)--V 6.864408 7.715842 + 208 (AU)--V 6.977025 7.278029 + 209 (B2U)--V 7.055086 7.832894 + 210 (B2G)--V 7.077040 7.582515 + 211 (AG)--V 7.126771 8.388144 + 212 (B1U)--V 7.182437 8.067598 + 213 (B3G)--V 7.217220 7.766803 + 214 (B1G)--V 7.261269 7.788446 + 215 (B3U)--V 7.292752 7.842086 + 216 (B2U)--V 7.386481 8.369885 + 217 (B2U)--V 7.471312 8.352385 + 218 (B2G)--V 7.529183 7.992553 + 219 (B3G)--V 7.549043 8.226711 + 220 (AG)--V 7.623531 8.417802 + 221 (AU)--V 7.718005 8.247945 + 222 (B1U)--V 7.748869 8.336821 + 223 (B1U)--V 7.935113 9.002617 + 224 (B2U)--V 8.044894 8.669138 + 225 (B3U)--V 8.155696 9.863543 + 226 (B3G)--V 8.198309 9.133407 + 227 (AG)--V 8.213078 9.161883 + 228 (B2U)--V 8.342755 9.032168 + 229 (B1U)--V 8.343265 9.982988 + 230 (B1G)--V 8.394579 8.978931 + 231 (AG)--V 8.478688 9.145174 + 232 (B3G)--V 8.482118 9.218898 + 233 (B3U)--V 8.629172 9.595645 + 234 (B3U)--V 8.789863 12.115330 + 235 (B2U)--V 8.857579 9.431633 + 236 (B2G)--V 8.909876 10.939100 + 237 (AG)--V 9.013966 10.116758 + 238 (B2G)--V 9.043866 10.688684 + 239 (B3U)--V 9.130092 10.250325 + 240 (B3G)--V 9.147261 9.842886 + 241 (B2G)--V 9.222493 12.126456 + 242 (AU)--V 9.226546 9.918335 + 243 (AG)--V 9.342462 12.743206 + 244 (B1G)--V 9.384893 9.975779 + 245 (B1U)--V 9.524256 11.680220 + 246 (B3G)--V 9.581388 10.569527 + 247 (AG)--V 9.594375 10.967316 + 248 (B1U)--V 9.772993 12.335838 + 249 (B2U)--V 9.869629 10.925640 + 250 (B1U)--V 9.942769 11.503277 + 251 (AG)--V 9.968406 11.022253 + 252 (B1G)--V 10.004358 11.030567 + 253 (B3U)--V 10.030857 11.049654 + 254 (AU)--V 10.037110 10.639403 + 255 (B2U)--V 10.070010 11.047684 + 256 (B2G)--V 10.182268 11.138633 + 257 (B1G)--V 10.187272 10.983458 + 258 (AG)--V 10.223299 11.431414 + 259 (AG)--V 10.247901 11.622313 + 260 (B1U)--V 10.319846 11.375693 + 261 (B3U)--V 10.328055 11.596287 + 262 (AU)--V 10.408970 11.343682 + 263 (B3G)--V 10.426996 11.764229 + 264 (B3G)--V 10.638134 13.002041 + 265 (B1U)--V 10.650900 12.814913 + 266 (B2G)--V 10.654025 11.446510 + 267 (B2U)--V 10.697416 12.958420 + 268 (B3G)--V 10.786336 11.779389 + 269 (B1G)--V 10.890002 12.468435 + 270 (B2U)--V 10.903880 11.820261 + 271 (B1U)--V 10.916014 11.847280 + 272 (AU)--V 11.055148 12.438192 + 273 (B3U)--V 11.166953 12.945781 + 274 (AG)--V 11.174202 12.806177 + 275 (B2G)--V 11.209009 12.740986 + 276 (B1U)--V 11.220070 12.497192 + 277 (AG)--V 11.233547 12.775722 + 278 (B2U)--V 11.420589 13.753616 + 279 (B2G)--V 11.458238 13.075181 + 280 (B1U)--V 11.525081 13.556755 + 281 (B3G)--V 11.559053 13.803965 + 282 (AU)--V 11.590226 12.601006 + 283 (B2U)--V 11.800893 13.734565 + 284 (B3U)--V 11.843649 13.474422 + 285 (B1U)--V 11.932546 13.353107 + 286 (B1U)--V 12.037421 13.799221 + 287 (B2G)--V 12.076561 13.702263 + 288 (B3G)--V 12.475135 13.560492 + 289 (AG)--V 12.495346 14.917322 + 290 (B1G)--V 12.620919 14.881977 + 291 (B3G)--V 12.634720 13.917243 + 292 (AU)--V 12.638123 14.693574 + 293 (B3U)--V 12.727654 13.579125 + 294 (B1G)--V 12.741755 13.047388 + 295 (B2U)--V 12.759894 13.178154 + 296 (AG)--V 12.786388 13.157099 + 297 (B3U)--V 12.808808 13.172502 + 298 (AU)--V 12.818836 13.271034 + 299 (B2G)--V 12.829613 13.309707 + 300 (AG)--V 12.837223 13.268583 + 301 (B3G)--V 12.839907 13.357326 + 302 (B1G)--V 12.864253 13.355329 + 303 (B2G)--V 12.879963 13.220688 + 304 (B1U)--V 12.888507 13.493103 + 305 (B3G)--V 12.906398 13.687893 + 306 (B1U)--V 12.937321 13.453270 + 307 (B2U)--V 12.967323 13.452285 + 308 (AG)--V 12.977209 15.324097 + 309 (AU)--V 13.044749 13.505706 + 310 (B1G)--V 13.106766 13.517703 + 311 (B3U)--V 13.141458 13.879027 + 312 (B2U)--V 13.305075 14.865158 + 313 (B1U)--V 13.342992 15.139597 + 314 (AU)--V 13.373942 13.875028 + 315 (B3U)--V 13.377243 14.937769 + 316 (AG)--V 13.503708 13.956190 + 317 (AG)--V 13.541588 14.375385 + 318 (B3G)--V 13.568532 14.490260 + 319 (B2U)--V 13.618564 14.070542 + 320 (B2G)--V 13.621048 14.106592 + 321 (B3G)--V 13.757788 14.222670 + 322 (B1G)--V 13.760401 14.230632 + 323 (B1U)--V 13.800727 14.404002 + 324 (B1U)--V 13.958724 14.741909 + 325 (B3U)--V 13.964023 14.580004 + 326 (B2G)--V 13.990935 14.600155 + 327 (AU)--V 13.995122 14.525602 + 328 (AG)--V 13.999907 14.747796 + 329 (B2U)--V 14.000393 14.940598 + 330 (B3U)--V 14.018865 14.432832 + 331 (B1U)--V 14.070608 14.855300 + 332 (B1G)--V 14.097581 14.716045 + 333 (B2G)--V 14.119882 14.560601 + 334 (B1G)--V 14.176980 14.813806 + 335 (B3G)--V 14.181301 14.740919 + 336 (B2U)--V 14.227109 14.973590 + 337 (AG)--V 14.241929 15.855610 + 338 (B3U)--V 14.268531 14.952669 + 339 (B2U)--V 14.280638 15.422011 + 340 (AG)--V 14.361879 15.593556 + 341 (AU)--V 14.376368 14.969466 + 342 (B2G)--V 14.383703 14.938526 + 343 (B1G)--V 14.421235 15.192380 + 344 (B3G)--V 14.421889 15.319604 + 345 (B3U)--V 14.551973 15.315263 + 346 (B1U)--V 14.565928 15.352314 + 347 (AU)--V 14.612218 15.265162 + 348 (B2G)--V 14.687890 16.545007 + 349 (B2U)--V 14.692385 15.783670 + 350 (AG)--V 14.698598 15.708295 + 351 (B1U)--V 14.936870 16.991499 + 352 (B2G)--V 14.941222 15.820597 + 353 (B2U)--V 14.980315 15.647988 + 354 (B3G)--V 15.025203 15.894028 + 355 (AU)--V 15.045999 15.812345 + 356 (B1U)--V 15.159588 16.407882 + 357 (B3G)--V 15.213173 15.882546 + 358 (AG)--V 15.322841 17.831380 + 359 (AG)--V 15.408423 16.390345 + 360 (B3U)--V 15.409958 15.941819 + 361 (B1U)--V 15.420341 16.853604 + 362 (B2U)--V 15.422913 16.477641 + 363 (B3G)--V 15.644253 16.735447 + 364 (B1U)--V 15.700635 17.014628 + 365 (B1G)--V 15.852021 16.423378 + 366 (AG)--V 16.056664 17.465724 + 367 (B3G)--V 16.061558 17.476260 + 368 (AU)--V 16.127152 16.692117 + 369 (B2U)--V 16.221799 17.902515 + 370 (AG)--V 16.286748 18.714784 + 371 (B3G)--V 16.296114 18.004287 + 372 (B2G)--V 16.399433 17.052964 + 373 (B1U)--V 16.487762 18.375964 + 374 (B2U)--V 17.136946 18.343166 + 375 (B3U)--V 17.308922 18.414588 + 376 (B1U)--V 17.346038 18.749209 + 377 (B1G)--V 17.374100 18.511952 + 378 (B2G)--V 17.554519 18.643362 + 379 (AU)--V 17.611291 18.707886 + 380 (B3G)--V 17.643983 18.574776 + 381 (B2U)--V 17.660109 18.643949 + 382 (AG)--V 17.825482 18.904015 + 383 (B3G)--V 17.898360 19.124397 + 384 (B3U)--V 18.017111 19.337625 + 385 (B1G)--V 18.030495 19.292628 + 386 (B1U)--V 18.132232 19.259122 + 387 (B2G)--V 18.236267 19.568331 + 388 (AU)--V 18.413587 19.718058 + 389 (B2U)--V 18.459856 19.754793 + 390 (AG)--V 18.820408 20.275917 + 391 (B2U)--V 18.862519 21.303148 + 392 (B1U)--V 18.964889 20.577283 + 393 (AG)--V 19.072586 20.746261 + 394 (B3G)--V 19.236084 20.460557 + 395 (B3G)--V 19.540022 22.451968 + 396 (B1U)--V 19.815658 21.545831 + 397 (AG)--V 20.673431 23.146200 + 398 (B1U)--V 20.915239 23.387126 + 399 (B2U)--V 20.924357 23.191173 + 400 (B3G)--V 21.700251 24.122989 + 401 (AG)--V 40.465835 78.775422 + 402 (B1U)--V 42.332177 81.269144 + Total kinetic energy from orbitals= 7.795012403160D+01 + 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 C(13) 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 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 + 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 Mon Apr 1 23:58:55 2019, MaxMem= 13421772800 cpu: 46.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\C2H4\LOOS\01-Apr-2019\0\\ + #p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\C\C,1,1.32718886\H,1,1. + 08577456,2,121.95017938\H,1,1.08577456,2,121.95017938,3,180.,0\H,2,1.0 + 8577456,1,121.95017938,3,0.,0\H,2,1.08577456,1,121.95017938,3,180.,0\\ + Version=ES64L-G09RevD.01\State=1-AG\HF=-78.070408\MP2=-78.4342294\MP3= + -78.4502415\PUHF=-78.070408\PMP2-0=-78.4342294\MP4SDQ=-78.4515938\CCSD + =-78.4517521\CCSD(T)=-78.4684419\RMSD=2.026e-09\PG=D02H [C2"(C1.C1),SG + (H4)]\\@ + + + NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. + + --DICKENS + Job cpu time: 7 days 2 hours 47 minutes 32.8 seconds. + File lengths (MBytes): RWF= 3710 Int= 0 D2E= 0 Chk= 14 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 23:58:55 2019. diff --git a/G09/Small_core/Molecules/v5z/BeH.inp b/G09/Small_core/Molecules/v5z/BeH.inp new file mode 100644 index 0000000..01a99e7 --- /dev/null +++ b/G09/Small_core/Molecules/v5z/BeH.inp @@ -0,0 +1,11 @@ +%mem=100GB +%nproc=24 +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint + +G2 + +0,2 +Be +H,1,RBEH + +RBEH=1.34380733 diff --git a/G09/Small_core/Molecules/v5z/BeH.out b/G09/Small_core/Molecules/v5z/BeH.out new file mode 100644 index 0000000..18c23a9 --- /dev/null +++ b/G09/Small_core/Molecules/v5z/BeH.out @@ -0,0 +1,12295 @@ + Entering Gaussian System, Link 0=g09 + Input=BeH.inp + Output=BeH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42503/Gau-73208.inp" -scrdir="/mnt/beegfs/tmpdir/42503/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 73209. + + 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 + 1-Apr-2019 + ****************************************** + %mem=100GB + %nproc=24 + Will use up to 24 processors via shared memory. + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Apr 1 18:44:10 2019, MaxMem= 13421772800 cpu: 2.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Be + H 1 RBEH + Variables: + RBEH 1.34381 + + NAtoms= 2 NQM= 2 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 + IAtWgt= 9 1 + AtmWgt= 9.0121825 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 5.2880000 0.0000000 + NMagM= -1.1779000 2.7928460 + AtZNuc= 4.0000000 1.0000000 + Leave Link 101 at Mon Apr 1 18:44:10 2019, MaxMem= 13421772800 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.343807 + --------------------------------------------------------------------- + Stoichiometry BeH(2) + Framework group C*V[C*(HBe)] + Deg. of freedom 1 + 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 4 0 0.000000 0.000000 0.268761 + 2 1 0 0.000000 0.000000 -1.075046 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835 + Leave Link 202 at Mon Apr 1 18:44:10 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: 4 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813 + 0.5462000000D+05 0.3965424952D-04 + 0.8180000000D+04 0.2800072074D-03 + 0.1862000000D+04 0.1466733318D-02 + 0.5273000000D+03 0.6076734959D-02 + 0.1720000000D+03 0.2198973524D-01 + 0.6210000000D+02 0.6660654073D-01 + 0.2421000000D+02 0.1766726585D+00 + 0.9993000000D+01 0.3471968820D+00 + 0.4305000000D+01 0.4933554283D+00 + Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.507885565813 + 0.1862000000D+04 0.2417052975D-04 + 0.1720000000D+03 0.2048571547D-03 + 0.6210000000D+02 -0.1665383543D-02 + 0.2421000000D+02 -0.6521590207D-02 + 0.9993000000D+01 -0.5889855625D-01 + 0.4305000000D+01 -0.1898516949D+00 + 0.1921000000D+01 -0.7823501817D+00 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.507885565813 + 0.8663000000D+00 0.1000000000D+01 + Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.507885565813 + 0.2475000000D+00 0.1000000000D+01 + Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.507885565813 + 0.1009000000D+00 0.1000000000D+01 + Atom Be1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.507885565813 + 0.4129000000D-01 0.1000000000D+01 + Atom Be1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 0.507885565813 + 0.4375000000D+02 0.7374777917D-02 + 0.1033000000D+02 0.5601569072D-01 + 0.3226000000D+01 0.2391501837D+00 + 0.1127000000D+01 0.7900915312D+00 + Atom Be1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.507885565813 + 0.4334000000D+00 0.1000000000D+01 + Atom Be1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.507885565813 + 0.1808000000D+00 0.1000000000D+01 + Atom Be1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.507885565813 + 0.7827000000D-01 0.1000000000D+01 + Atom Be1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.507885565813 + 0.3372000000D-01 0.1000000000D+01 + Atom Be1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.507885565813 + 0.1635000000D+01 0.1000000000D+01 + Atom Be1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.507885565813 + 0.7410000000D+00 0.1000000000D+01 + Atom Be1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.507885565813 + 0.3350000000D+00 0.1000000000D+01 + Atom Be1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.507885565813 + 0.1519000000D+00 0.1000000000D+01 + Atom Be1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.507885565813 + 0.6860000000D+00 0.1000000000D+01 + Atom Be1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.507885565813 + 0.4010000000D+00 0.1000000000D+01 + Atom Be1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.507885565813 + 0.2350000000D+00 0.1000000000D+01 + Atom Be1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.507885565813 + 0.6030000000D+00 0.1000000000D+01 + Atom Be1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.507885565813 + 0.3240000000D+00 0.1000000000D+01 + Atom Be1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.507885565813 + 0.5100000000D+00 0.1000000000D+01 + Atom H2 Shell 22 S 4 bf 92 - 92 0.000000000000 0.000000000000 -2.031542263251 + 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 H2 Shell 23 S 1 bf 93 - 93 0.000000000000 0.000000000000 -2.031542263251 + 0.1283000000D+01 0.1000000000D+01 + Atom H2 Shell 24 S 1 bf 94 - 94 0.000000000000 0.000000000000 -2.031542263251 + 0.4655000000D+00 0.1000000000D+01 + Atom H2 Shell 25 S 1 bf 95 - 95 0.000000000000 0.000000000000 -2.031542263251 + 0.1811000000D+00 0.1000000000D+01 + Atom H2 Shell 26 S 1 bf 96 - 96 0.000000000000 0.000000000000 -2.031542263251 + 0.7279000000D-01 0.1000000000D+01 + Atom H2 Shell 27 P 1 bf 97 - 99 0.000000000000 0.000000000000 -2.031542263251 + 0.4516000000D+01 0.1000000000D+01 + Atom H2 Shell 28 P 1 bf 100 - 102 0.000000000000 0.000000000000 -2.031542263251 + 0.1712000000D+01 0.1000000000D+01 + Atom H2 Shell 29 P 1 bf 103 - 105 0.000000000000 0.000000000000 -2.031542263251 + 0.6490000000D+00 0.1000000000D+01 + Atom H2 Shell 30 P 1 bf 106 - 108 0.000000000000 0.000000000000 -2.031542263251 + 0.2460000000D+00 0.1000000000D+01 + Atom H2 Shell 31 D 1 bf 109 - 113 0.000000000000 0.000000000000 -2.031542263251 + 0.2950000000D+01 0.1000000000D+01 + Atom H2 Shell 32 D 1 bf 114 - 118 0.000000000000 0.000000000000 -2.031542263251 + 0.1206000000D+01 0.1000000000D+01 + Atom H2 Shell 33 D 1 bf 119 - 123 0.000000000000 0.000000000000 -2.031542263251 + 0.4930000000D+00 0.1000000000D+01 + Atom H2 Shell 34 F 1 bf 124 - 130 0.000000000000 0.000000000000 -2.031542263251 + 0.2506000000D+01 0.1000000000D+01 + Atom H2 Shell 35 F 1 bf 131 - 137 0.000000000000 0.000000000000 -2.031542263251 + 0.8750000000D+00 0.1000000000D+01 + Atom H2 Shell 36 G 1 bf 138 - 146 0.000000000000 0.000000000000 -2.031542263251 + 0.2358000000D+01 0.1000000000D+01 + There are 80 symmetry adapted cartesian basis functions of A1 symmetry. + There are 24 symmetry adapted cartesian basis functions of A2 symmetry. + There are 46 symmetry adapted cartesian basis functions of B1 symmetry. + There are 46 symmetry adapted cartesian basis functions of B2 symmetry. + There are 56 symmetry adapted basis functions of A1 symmetry. + There are 20 symmetry adapted basis functions of A2 symmetry. + There are 35 symmetry adapted basis functions of B1 symmetry. + There are 35 symmetry adapted basis functions of B2 symmetry. + 146 basis functions, 222 primitive gaussians, 196 cartesian basis functions + 3 alpha electrons 2 beta electrons + nuclear repulsion energy 1.5751579762 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= 2 NActive= 2 NUniq= 2 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. + Leave Link 301 at Mon Apr 1 18:44:10 2019, MaxMem= 13421772800 cpu: 1.3 + (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. + NBasis= 146 RedAO= T EigKep= 3.50D-04 NBF= 56 20 35 35 + NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 56 20 35 35 + Leave Link 302 at Mon Apr 1 18:44:10 2019, MaxMem= 13421772800 cpu: 6.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Apr 1 18:44:10 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.37D-02 ExpMax= 5.46D+04 ExpMxC= 1.72D+02 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= -15.1171785637497 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PHI) (PHI) (SG) (SG) (PI) (PI) + (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) + (DLTA) (DLTA) (PHI) (PHI) (?A) (?A) (PI) (PI) + (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) + (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) (?A) (?A) + (?B) (?B) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) + (DLTA) (PI) (PI) (PHI) (PHI) (?A) (?A) (SG) (SG) + (PHI) (PHI) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) + (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) + (DLTA) (PI) (PI) (?A) (?A) (SG) (PHI) (PHI) (SG) + (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) + (PI) (SG) (PI) (PI) (SG) (SG) + The electronic state of the initial guess is 2-SG. + Leave Link 401 at Mon Apr 1 18:44:11 2019, MaxMem= 13421772800 cpu: 11.1 + (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=74248634. + IVT= 139984 IEndB= 139984 NGot= 13421772800 MDV= 13392544933 + LenX= 13392544933 LenY= 13392506076 + 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -15.1333841274853 + DIIS: error= 2.97D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -15.1333841274853 IErMin= 1 ErrMin= 2.97D-02 + ErrMax= 2.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-02 BMatP= 2.85D-02 + IDIUse=3 WtCom= 7.03D-01 WtEn= 2.97D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.157 Goal= None Shift= 0.000 + GapD= 0.157 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.96D-03 MaxDP=1.40D-01 OVMax= 1.48D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -15.1417300532430 Delta-E= -0.008345925758 Rises=F Damp=T + DIIS: error= 1.72D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -15.1417300532430 IErMin= 2 ErrMin= 1.72D-02 + ErrMax= 1.72D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-03 BMatP= 2.85D-02 + IDIUse=3 WtCom= 8.28D-01 WtEn= 1.72D-01 + Coeff-Com: -0.901D+00 0.190D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.746D+00 0.175D+01 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=2.86D-03 MaxDP=2.32D-01 DE=-8.35D-03 OVMax= 1.30D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -15.1490905178609 Delta-E= -0.007360464618 Rises=F Damp=F + DIIS: error= 6.47D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -15.1490905178609 IErMin= 3 ErrMin= 6.47D-03 + ErrMax= 6.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 7.40D-03 + IDIUse=3 WtCom= 9.35D-01 WtEn= 6.47D-02 + Coeff-Com: -0.514D+00 0.953D+00 0.561D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.481D+00 0.892D+00 0.589D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.40D-03 MaxDP=2.30D-01 DE=-7.36D-03 OVMax= 7.88D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -15.1525445464816 Delta-E= -0.003454028621 Rises=F Damp=F + DIIS: error= 2.88D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -15.1525445464816 IErMin= 4 ErrMin= 2.88D-03 + ErrMax= 2.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 1.14D-03 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.88D-02 + Coeff-Com: -0.316D+00 0.588D+00 0.108D+00 0.621D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.307D+00 0.571D+00 0.104D+00 0.632D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=2.48D-04 MaxDP=1.64D-02 DE=-3.45D-03 OVMax= 1.62D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -15.1529092122781 Delta-E= -0.000364665797 Rises=F Damp=F + DIIS: error= 1.85D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -15.1529092122781 IErMin= 5 ErrMin= 1.85D-03 + ErrMax= 1.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-05 BMatP= 1.95D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.85D-02 + Coeff-Com: 0.127D-01-0.191D-01-0.133D+00-0.136D+01 0.250D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.125D-01-0.187D-01-0.131D+00-0.134D+01 0.247D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=6.50D-04 MaxDP=4.15D-02 DE=-3.65D-04 OVMax= 3.58D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -15.1531996448354 Delta-E= -0.000290432557 Rises=F Damp=F + DIIS: error= 1.41D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -15.1531996448354 IErMin= 6 ErrMin= 1.41D-04 + ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 8.58D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 + Coeff-Com: 0.948D-02-0.180D-01 0.166D-01-0.432D+00 0.614D+00 0.810D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.947D-02-0.179D-01 0.166D-01-0.431D+00 0.613D+00 0.810D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.32D-04 MaxDP=1.31D-02 DE=-2.90D-04 OVMax= 4.23D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -15.1532044338569 Delta-E= -0.000004789021 Rises=F Damp=F + DIIS: error= 5.63D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -15.1532044338569 IErMin= 7 ErrMin= 5.63D-05 + ErrMax= 5.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-08 BMatP= 1.44D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.568D-03-0.141D-02 0.968D-02 0.585D-01-0.901D-01 0.813D-01 + Coeff-Com: 0.941D+00 + Coeff: 0.568D-03-0.141D-02 0.968D-02 0.585D-01-0.901D-01 0.813D-01 + Coeff: 0.941D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=2.07D-05 MaxDP=1.26D-03 DE=-4.79D-06 OVMax= 1.13D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -15.1532047599203 Delta-E= -0.000000326063 Rises=F Damp=F + DIIS: error= 3.46D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -15.1532047599203 IErMin= 8 ErrMin= 3.46D-06 + ErrMax= 3.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-10 BMatP= 9.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.299D-03-0.487D-03-0.128D-02 0.115D-01-0.138D-01-0.878D-02 + Coeff-Com: 0.640D-01 0.949D+00 + Coeff: 0.299D-03-0.487D-03-0.128D-02 0.115D-01-0.138D-01-0.878D-02 + Coeff: 0.640D-01 0.949D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=4.02D-06 MaxDP=3.95D-04 DE=-3.26D-07 OVMax= 1.21D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -15.1532047625471 Delta-E= -0.000000002627 Rises=F Damp=F + DIIS: error= 1.27D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -15.1532047625471 IErMin= 9 ErrMin= 1.27D-06 + ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-11 BMatP= 7.26D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.961D-04 0.159D-03 0.414D-03-0.433D-02 0.537D-02-0.606D-04 + Coeff-Com: -0.463D-01-0.210D+00 0.125D+01 + Coeff: -0.961D-04 0.159D-03 0.414D-03-0.433D-02 0.537D-02-0.606D-04 + Coeff: -0.463D-01-0.210D+00 0.125D+01 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.05D-06 MaxDP=1.01D-04 DE=-2.63D-09 OVMax= 3.96D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -15.1532047628819 Delta-E= -0.000000000335 Rises=F Damp=F + DIIS: error= 4.83D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -15.1532047628819 IErMin=10 ErrMin= 4.83D-07 + ErrMax= 4.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-12 BMatP= 9.89D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.113D-04 0.193D-04 0.334D-04-0.229D-03 0.323D-04 0.531D-03 + Coeff-Com: -0.750D-03-0.347D-01 0.316D-02 0.103D+01 + Coeff: -0.113D-04 0.193D-04 0.334D-04-0.229D-03 0.323D-04 0.531D-03 + Coeff: -0.750D-03-0.347D-01 0.316D-02 0.103D+01 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=2.14D-07 MaxDP=2.29D-05 DE=-3.35D-10 OVMax= 9.64D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -15.1532047629115 Delta-E= -0.000000000030 Rises=F Damp=F + DIIS: error= 4.64D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -15.1532047629115 IErMin=11 ErrMin= 4.64D-08 + ErrMax= 4.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 7.97D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.224D-05-0.366D-05-0.954D-05 0.109D-03-0.176D-03 0.842D-04 + Coeff-Com: 0.153D-02 0.283D-02-0.363D-01 0.918D-01 0.940D+00 + Coeff: 0.224D-05-0.366D-05-0.954D-05 0.109D-03-0.176D-03 0.842D-04 + Coeff: 0.153D-02 0.283D-02-0.363D-01 0.918D-01 0.940D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=3.05D-08 MaxDP=2.25D-06 DE=-2.96D-11 OVMax= 1.26D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -15.1532047629118 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.55D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -15.1532047629118 IErMin=12 ErrMin= 1.55D-08 + ErrMax= 1.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-15 BMatP= 1.08D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.192D-06-0.390D-06 0.101D-05-0.152D-04 0.410D-04-0.400D-04 + Coeff-Com: -0.255D-03 0.712D-03 0.659D-02-0.490D-01-0.160D+00 0.120D+01 + Coeff: 0.192D-06-0.390D-06 0.101D-05-0.152D-04 0.410D-04-0.400D-04 + Coeff: -0.255D-03 0.712D-03 0.659D-02-0.490D-01-0.160D+00 0.120D+01 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=6.11D-09 MaxDP=3.64D-07 DE=-3.66D-13 OVMax= 2.63D-07 + + SCF Done: E(ROHF) = -15.1532047629 A.U. after 12 cycles + NFock= 12 Conv=0.61D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.514890586714D+01 PE=-3.793450004595D+01 EE= 6.057231439675D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Apr 1 18:44:19 2019, MaxMem= 13421772800 cpu: 190.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 146 + NBasis= 146 NAE= 3 NBE= 2 NFC= 0 NFV= 0 + NROrb= 146 NOA= 3 NOB= 2 NVA= 143 NVB= 144 + + **** Warning!!: The largest alpha MO coefficient is 0.18308129D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.18299248D+02 + + Singles contribution to E2= -0.1567338253D-03 + Leave Link 801 at Mon Apr 1 18:44:25 2019, MaxMem= 13421772800 cpu: 133.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 3 LenV= 13420870970 + LASXX= 1171860 LTotXX= 1171860 LenRXX= 1171860 + LTotAB= 1205190 MaxLAS= 8456028 LenRXY= 8456028 + NonZer= 8842344 LenScr= 13762560 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 23390448 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 3. + (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= 2 MOrb= 2 LenV= 13420870970 + LASXX= 784372 LTotXX= 784372 LenRXX= 5637352 + LTotAB= 771111 MaxLAS= 5637352 LenRXY= 771111 + NonZer= 5894896 LenScr= 9371648 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 15780111 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 2. + (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 = 0.1059880829D-02 E2= -0.2747285146D-02 + alpha-beta T2 = 0.1597940917D-01 E2= -0.5996140920D-01 + beta-beta T2 = 0.4789984919D-04 E2= -0.4600112708D-03 + ANorm= 0.1008592059D+01 + E2 = -0.6332543944D-01 EUMP2 = -0.15216530202352D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.15153204763D+02 E(PMP2)= -0.15216530202D+02 + Leave Link 804 at Mon Apr 1 18:44:36 2019, MaxMem= 13421772800 cpu: 266.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + 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=74059814. + 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= 10731 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= 16 + NAB= 6 NAA= 3 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + MP4(R+Q)= 0.90486670D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.0885161D-03 conv= 1.00D-05. + RLE energy= -0.0626809573 + E3= -0.83954298D-02 EROMP3= -0.15224925632D+02 + E4(SDQ)= -0.20685353D-02 ROMP4(SDQ)= -0.15226994167D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.62674212E-01 E(Corr)= -15.215878974 + NORM(A)= 0.10082550D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 6.4755216D-02 conv= 1.00D-05. + RLE energy= -0.0635159458 + DE(Corr)= -0.70947532E-01 E(CORR)= -15.224152295 Delta=-8.27D-03 + NORM(A)= 0.10086276D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 6.0659557D-02 conv= 1.00D-05. + RLE energy= -0.0658910243 + DE(Corr)= -0.71193339E-01 E(CORR)= -15.224398101 Delta=-2.46D-04 + NORM(A)= 0.10099132D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 4.8479658D-02 conv= 1.00D-05. + RLE energy= -0.0390560545 + DE(Corr)= -0.71928439E-01 E(CORR)= -15.225133202 Delta=-7.35D-04 + NORM(A)= 0.10068399D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.8657463D-01 conv= 1.00D-05. + RLE energy= -0.0719415388 + DE(Corr)= -0.62960081E-01 E(CORR)= -15.216164844 Delta= 8.97D-03 + NORM(A)= 0.10149939D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.5383429D-02 conv= 1.00D-05. + RLE energy= -0.0749442073 + DE(Corr)= -0.73995139E-01 E(CORR)= -15.227199902 Delta=-1.10D-02 + NORM(A)= 0.10176073D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 5.6019488D-04 conv= 1.00D-05. + RLE energy= -0.0748674246 + DE(Corr)= -0.74926134E-01 E(CORR)= -15.228130897 Delta=-9.31D-04 + NORM(A)= 0.10174580D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 3.5621621D-04 conv= 1.00D-05. + RLE energy= -0.0749169045 + DE(Corr)= -0.74893537E-01 E(CORR)= -15.228098300 Delta= 3.26D-05 + NORM(A)= 0.10175546D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 5.7275286D-05 conv= 1.00D-05. + RLE energy= -0.0749151306 + DE(Corr)= -0.74915257E-01 E(CORR)= -15.228120020 Delta=-2.17D-05 + NORM(A)= 0.10175518D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 2.6817457D-05 conv= 1.00D-05. + RLE energy= -0.0749140367 + DE(Corr)= -0.74914587E-01 E(CORR)= -15.228119350 Delta= 6.71D-07 + NORM(A)= 0.10175490D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 7.3277304D-06 conv= 1.00D-05. + RLE energy= -0.0749140105 + DE(Corr)= -0.74914037E-01 E(CORR)= -15.228118800 Delta= 5.50D-07 + NORM(A)= 0.10175489D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 2.4723786D-06 conv= 1.00D-05. + RLE energy= -0.0749140256 + DE(Corr)= -0.74914005E-01 E(CORR)= -15.228118768 Delta= 3.20D-08 + NORM(A)= 0.10175489D+01 + CI/CC converged in 12 iterations to DelEn= 3.20D-08 Conv= 1.00D-07 ErrA1= 2.47D-06 Conv= 1.00D-05 + Largest amplitude= 3.07D-02 + Time for triples= 8862.89 seconds. + T4(CCSD)= -0.76720491D-03 + T5(CCSD)= 0.63772420D-05 + CCSD(T)= -0.15228879596D+02 + Discarding MO integrals. + Leave Link 913 at Mon Apr 1 18:51:31 2019, MaxMem= 13421772800 cpu: 9559.5 + (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 (SG) (SG) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) + (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) + (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) + (DLTA) (?A) (?A) (SG) (PHI) (PHI) (PI) (PI) (SG) + (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) + (DLTA) (SG) (PHI) (PHI) (?B) (?B) (?A) (?A) (SG) + (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (?A) + (?A) (PHI) (PHI) (PI) (PI) (SG) (PHI) (PHI) (PI) + (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) + (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) (PHI) (PHI) (?A) (?A) (DLTA) (DLTA) + (PI) (PI) (SG) (PHI) (PHI) (SG) (DLTA) (DLTA) + (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) + (PI) (SG) (SG) + The electronic state is 2-SG. + Alpha occ. eigenvalues -- -4.71539 -0.48355 -0.31035 + Alpha virt. eigenvalues -- 0.03267 0.03267 0.08217 0.10284 0.13695 + Alpha virt. eigenvalues -- 0.13695 0.19173 0.32545 0.37160 0.37160 + Alpha virt. eigenvalues -- 0.38619 0.38619 0.44141 0.44141 0.44203 + Alpha virt. eigenvalues -- 0.48734 0.60291 0.66976 0.66976 0.79472 + Alpha virt. eigenvalues -- 0.79472 0.80126 0.80126 0.93337 1.00211 + Alpha virt. eigenvalues -- 1.00211 1.03620 1.09663 1.16057 1.16057 + Alpha virt. eigenvalues -- 1.17900 1.17900 1.18308 1.18308 1.19372 + Alpha virt. eigenvalues -- 1.51475 1.51475 1.52055 1.52055 1.52436 + Alpha virt. eigenvalues -- 1.53178 1.53178 1.62418 1.62418 1.78173 + Alpha virt. eigenvalues -- 1.96061 1.96061 2.01029 2.01029 2.02386 + Alpha virt. eigenvalues -- 2.02386 2.12333 2.12333 2.17155 2.26077 + Alpha virt. eigenvalues -- 2.26077 2.30244 2.54275 2.82678 2.82678 + Alpha virt. eigenvalues -- 2.99865 2.99865 3.00536 3.00536 3.08003 + Alpha virt. eigenvalues -- 3.12849 3.12849 3.14521 3.14521 3.15933 + Alpha virt. eigenvalues -- 3.15933 3.26827 3.44038 3.44038 3.52640 + Alpha virt. eigenvalues -- 3.52640 3.56742 3.81727 3.81727 3.85446 + Alpha virt. eigenvalues -- 3.85446 3.85965 3.85965 3.88976 3.88976 + Alpha virt. eigenvalues -- 4.00053 4.26024 4.26024 4.30424 4.30424 + Alpha virt. eigenvalues -- 4.30989 4.32581 4.32581 4.33166 4.33166 + Alpha virt. eigenvalues -- 4.50699 4.50699 4.73315 5.17548 5.29083 + Alpha virt. eigenvalues -- 5.29083 5.33945 5.33945 5.36627 5.36627 + Alpha virt. eigenvalues -- 5.37149 6.08948 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43 16F+1 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00031 0.00014 0.00018 -0.00004 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00054 0.00029 0.00025 0.00004 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00007 0.00003 0.00004 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00010 0.00005 0.00005 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 + 81 21H 0 0.00004 0.00002 0.00002 0.00000 + 82 21H+1 0.00000 0.00000 0.00000 0.00000 + 83 21H-1 0.00000 0.00000 0.00000 0.00000 + 84 21H+2 0.00000 0.00000 0.00000 0.00000 + 85 21H-2 0.00000 0.00000 0.00000 0.00000 + 86 21H+3 0.00000 0.00000 0.00000 0.00000 + 87 21H-3 0.00000 0.00000 0.00000 0.00000 + 88 21H+4 0.00000 0.00000 0.00000 0.00000 + 89 21H-4 0.00000 0.00000 0.00000 0.00000 + 90 21H+5 0.00000 0.00000 0.00000 0.00000 + 91 21H-5 0.00000 0.00000 0.00000 0.00000 + 92 2 H 1S 0.03230 0.01677 0.01553 0.00124 + 93 2S 0.13437 0.06972 0.06465 0.00507 + 94 3S 0.39116 0.20201 0.18915 0.01286 + 95 4S 0.52210 0.26424 0.25786 0.00639 + 96 5S 0.17707 0.08678 0.09029 -0.00351 + 97 6PX 0.00000 0.00000 0.00000 0.00000 + 98 6PY 0.00000 0.00000 0.00000 0.00000 + 99 6PZ 0.00005 0.00003 0.00003 0.00000 + 100 7PX 0.00000 0.00000 0.00000 0.00000 + 101 7PY 0.00000 0.00000 0.00000 0.00000 + 102 7PZ 0.00037 0.00019 0.00019 0.00000 + 103 8PX 0.00000 0.00000 0.00000 0.00000 + 104 8PY 0.00000 0.00000 0.00000 0.00000 + 105 8PZ 0.00489 0.00241 0.00248 -0.00007 + 106 9PX 0.00000 0.00000 0.00000 0.00000 + 107 9PY 0.00000 0.00000 0.00000 0.00000 + 108 9PZ 0.01017 0.00512 0.00505 0.00007 + 109 10D 0 0.00000 0.00000 0.00000 0.00000 + 110 10D+1 0.00000 0.00000 0.00000 0.00000 + 111 10D-1 0.00000 0.00000 0.00000 0.00000 + 112 10D+2 0.00000 0.00000 0.00000 0.00000 + 113 10D-2 0.00000 0.00000 0.00000 0.00000 + 114 11D 0 0.00010 0.00005 0.00004 0.00001 + 115 11D+1 0.00000 0.00000 0.00000 0.00000 + 116 11D-1 0.00000 0.00000 0.00000 0.00000 + 117 11D+2 0.00000 0.00000 0.00000 0.00000 + 118 11D-2 0.00000 0.00000 0.00000 0.00000 + 119 12D 0 0.00013 0.00005 0.00008 -0.00003 + 120 12D+1 0.00000 0.00000 0.00000 0.00000 + 121 12D-1 0.00000 0.00000 0.00000 0.00000 + 122 12D+2 0.00000 0.00000 0.00000 0.00000 + 123 12D-2 0.00000 0.00000 0.00000 0.00000 + 124 13F 0 0.00000 0.00000 0.00000 0.00000 + 125 13F+1 0.00000 0.00000 0.00000 0.00000 + 126 13F-1 0.00000 0.00000 0.00000 0.00000 + 127 13F+2 0.00000 0.00000 0.00000 0.00000 + 128 13F-2 0.00000 0.00000 0.00000 0.00000 + 129 13F+3 0.00000 0.00000 0.00000 0.00000 + 130 13F-3 0.00000 0.00000 0.00000 0.00000 + 131 14F 0 0.00000 0.00001 -0.00001 0.00002 + 132 14F+1 0.00000 0.00000 0.00000 0.00000 + 133 14F-1 0.00000 0.00000 0.00000 0.00000 + 134 14F+2 0.00000 0.00000 0.00000 0.00000 + 135 14F-2 0.00000 0.00000 0.00000 0.00000 + 136 14F+3 0.00000 0.00000 0.00000 0.00000 + 137 14F-3 0.00000 0.00000 0.00000 0.00000 + 138 15G 0 0.00000 0.00000 0.00000 0.00000 + 139 15G+1 0.00000 0.00000 0.00000 0.00000 + 140 15G-1 0.00000 0.00000 0.00000 0.00000 + 141 15G+2 0.00000 0.00000 0.00000 0.00000 + 142 15G-2 0.00000 0.00000 0.00000 0.00000 + 143 15G+3 0.00000 0.00000 0.00000 0.00000 + 144 15G-3 0.00000 0.00000 0.00000 0.00000 + 145 15G+4 0.00000 0.00000 0.00000 0.00000 + 146 15G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Be 3.335575 0.391692 + 2 H 0.391692 0.881041 + Atomic-Atomic Spin Densities. + 1 2 + 1 Be 0.991631 -0.013669 + 2 H -0.013669 0.035707 + Mulliken charges and spin densities: + 1 2 + 1 Be 0.272733 0.977962 + 2 H -0.272733 0.022038 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Be 0.000000 1.000000 + Electronic spatial extent (au): = 23.3512 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.2928 Tot= 0.2928 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.5685 YY= -6.5685 ZZ= -11.3322 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.5879 YY= 1.5879 ZZ= -3.1758 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -5.6178 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.0218 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.0218 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -12.3091 YYYY= -12.3091 ZZZZ= -43.1503 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.1030 XXZZ= -9.1030 YYZZ= -9.1030 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.575157976226D+00 E-N=-3.793449998606D+01 KE= 1.514890586714D+01 + Symmetry A1 KE= 1.514890586714D+01 + Symmetry A2 KE= 1.378582474249D-52 + Symmetry B1 KE= 0.000000000000D+00 + Symmetry B2 KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -4.715392 6.773909 + 2 O -0.483546 0.562585 + 3 O -0.310346 0.475916 + 4 V 0.032675 0.126971 + 5 V 0.032675 0.126971 + 6 V 0.082168 0.108446 + 7 V 0.102842 0.197881 + 8 V 0.136946 0.312707 + 9 V 0.136946 0.312707 + 10 V 0.191731 0.273641 + 11 V 0.325445 0.449671 + 12 V 0.371604 0.464937 + 13 V 0.371604 0.464937 + 14 V 0.386195 0.463637 + 15 V 0.386195 0.463637 + 16 V 0.441414 0.737607 + 17 V 0.441414 0.737607 + 18 V 0.442031 0.679013 + 19 V 0.487338 0.727016 + 20 V 0.602906 0.965783 + 21 V 0.669756 0.716242 + 22 V 0.669756 0.716242 + 23 V 0.794718 0.861677 + 24 V 0.794718 0.861677 + 25 V 0.801261 0.860774 + 26 V 0.801261 0.860774 + 27 V 0.933373 1.142428 + 28 V 1.002114 1.062775 + 29 V 1.002114 1.062775 + 30 V 1.036198 1.130864 + 31 V 1.096627 1.548352 + 32 V 1.160573 1.480295 + 33 V 1.160573 1.480295 + 34 V 1.179002 1.425527 + 35 V 1.179002 1.425527 + 36 V 1.183077 1.684278 + 37 V 1.183077 1.684278 + 38 V 1.193715 1.693403 + 39 V 1.514750 1.585809 + 40 V 1.514750 1.585809 + 41 V 1.520551 1.606847 + 42 V 1.520551 1.606847 + 43 V 1.524358 1.994086 + 44 V 1.531775 1.606228 + 45 V 1.531775 1.606228 + 46 V 1.624182 1.763117 + 47 V 1.624182 1.763117 + 48 V 1.781726 2.097543 + 49 V 1.960606 2.080899 + 50 V 1.960606 2.080899 + 51 V 2.010290 2.159096 + 52 V 2.010290 2.159096 + 53 V 2.023857 2.211854 + 54 V 2.023857 2.211854 + 55 V 2.123326 2.199935 + 56 V 2.123326 2.199935 + 57 V 2.171547 2.393684 + 58 V 2.260766 2.414313 + 59 V 2.260766 2.414313 + 60 V 2.302440 2.748098 + 61 V 2.542752 2.999349 + 62 V 2.826783 3.207583 + 63 V 2.826783 3.207583 + 64 V 2.998649 3.518636 + 65 V 2.998649 3.518636 + 66 V 3.005364 3.562739 + 67 V 3.005364 3.562739 + 68 V 3.080025 3.890176 + 69 V 3.128490 3.269213 + 70 V 3.128490 3.269213 + 71 V 3.145214 3.315000 + 72 V 3.145214 3.315000 + 73 V 3.159334 3.315017 + 74 V 3.159334 3.315017 + 75 V 3.268271 4.080682 + 76 V 3.440379 4.131583 + 77 V 3.440379 4.131583 + 78 V 3.526398 3.683756 + 79 V 3.526398 3.683756 + 80 V 3.567419 4.863124 + 81 V 3.817274 4.088517 + 82 V 3.817274 4.088517 + 83 V 3.854464 4.165056 + 84 V 3.854464 4.165056 + 85 V 3.859650 4.148590 + 86 V 3.859650 4.148590 + 87 V 3.889756 4.669510 + 88 V 3.889756 4.669510 + 89 V 4.000530 4.744960 + 90 V 4.260245 4.370148 + 91 V 4.260245 4.370148 + 92 V 4.304241 4.730998 + 93 V 4.304241 4.730998 + 94 V 4.309893 4.877908 + 95 V 4.325807 4.808776 + 96 V 4.325807 4.808776 + 97 V 4.331662 4.816353 + 98 V 4.331662 4.816353 + 99 V 4.506988 5.505482 + 100 V 4.506988 5.505482 + 101 V 4.733151 5.363017 + 102 V 5.175475 6.176565 + 103 V 5.290832 5.397426 + 104 V 5.290832 5.397426 + 105 V 5.339448 5.680803 + 106 V 5.339448 5.680803 + 107 V 5.366265 5.574235 + 108 V 5.366265 5.574235 + 109 V 5.371488 6.316361 + 110 V 6.089480 6.481337 + 111 V 6.089480 6.481337 + 112 V 6.672629 7.647270 + 113 V 7.075010 7.861099 + 114 V 7.075010 7.861099 + 115 V 7.298490 8.706208 + 116 V 7.298490 8.706208 + 117 V 7.678381 8.754137 + 118 V 7.835379 8.987637 + 119 V 7.835379 8.987637 + 120 V 9.033331 10.954095 + 121 V 12.713331 13.031324 + 122 V 12.713331 13.031324 + 123 V 12.774162 12.992335 + 124 V 12.774162 12.992335 + 125 V 12.806070 13.146750 + 126 V 12.806070 13.146750 + 127 V 12.838709 13.233933 + 128 V 12.838709 13.233933 + 129 V 12.913537 13.409987 + 130 V 13.048050 13.317911 + 131 V 13.048050 13.317911 + 132 V 13.671461 14.716806 + 133 V 13.763815 14.071141 + 134 V 13.763815 14.071141 + 135 V 13.943816 14.285545 + 136 V 13.943816 14.285545 + 137 V 14.034170 14.642610 + 138 V 14.034170 14.642610 + 139 V 14.169688 16.432488 + 140 V 14.786699 15.432519 + 141 V 14.786699 15.432519 + 142 V 15.385511 17.036768 + 143 V 17.687407 18.984325 + 144 V 17.687407 18.984325 + 145 V 17.990478 23.515655 + 146 V 19.504176 31.370262 + Total kinetic energy from orbitals= 1.562482216499D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 0.28078 -176.44238 -62.95903 -58.85484 + 2 H(1) 0.01608 71.85696 25.64035 23.96890 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.059449 -0.059449 0.118898 + 2 Atom -0.011499 -0.011499 0.022997 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 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 -0.0594 4.459 1.591 1.487 0.0000 1.0000 0.0000 + 1 Be(9) Bbb -0.0594 4.459 1.591 1.487 1.0000 0.0000 0.0000 + Bcc 0.1189 -8.918 -3.182 -2.975 0.0000 0.0000 1.0000 + + Baa -0.0115 -6.135 -2.189 -2.046 0.0000 1.0000 0.0000 + 2 H(1) Bbb -0.0115 -6.135 -2.189 -2.046 1.0000 0.0000 0.0000 + Bcc 0.0230 12.270 4.378 4.093 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Apr 1 18:51:32 2019, MaxMem= 13421772800 cpu: 17.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC1\CC-pV5Z\Be1H1(2)\LOOS\01-Apr-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint\\G2 + \\0,2\Be\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.15 + 32048\MP2=-15.2165302\MP3=-15.2249256\PUHF=-15.1532048\PMP2-0=-15.2165 + 302\MP4SDQ=-15.2269942\CCSD=-15.2281188\CCSD(T)=-15.2288796\RMSD=6.113 + e-09\PG=C*V [C*(H1Be1)]\\@ + + + MODELS ARE TO BE USED, NOT BELIEVED. + + -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" + Job cpu time: 0 days 2 hours 49 minutes 56.0 seconds. + File lengths (MBytes): RWF= 307 Int= 0 D2E= 0 Chk= 3 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 18:51:32 2019. diff --git a/G09/Small_core/Molecules/v5z/BeH.xyz b/G09/Small_core/Molecules/v5z/BeH.xyz new file mode 100644 index 0000000..4ff32ad --- /dev/null +++ b/G09/Small_core/Molecules/v5z/BeH.xyz @@ -0,0 +1,5 @@ +0,2 +Be +H,1,RBEH + +RBEH=1.34380733 diff --git a/G09/Small_core/Molecules/v5z/Li2.inp b/G09/Small_core/Molecules/v5z/Li2.inp new file mode 100644 index 0000000..79082f8 --- /dev/null +++ b/G09/Small_core/Molecules/v5z/Li2.inp @@ -0,0 +1,11 @@ +%mem=100GB +%nproc=24 +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint + +G2 + +0,1 +Li +Li,1,R + +R=2.72127987 diff --git a/G09/Small_core/Molecules/v5z/Li2.out b/G09/Small_core/Molecules/v5z/Li2.out new file mode 100644 index 0000000..72df932 --- /dev/null +++ b/G09/Small_core/Molecules/v5z/Li2.out @@ -0,0 +1,18390 @@ + Entering Gaussian System, Link 0=g09 + Input=Li2.inp + Output=Li2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42503/Gau-73561.inp" -scrdir="/mnt/beegfs/tmpdir/42503/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 73562. + + 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 + 1-Apr-2019 + ****************************************** + %mem=100GB + %nproc=24 + Will use up to 24 processors via shared memory. + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Apr 1 18:51:32 2019, MaxMem= 13421772800 cpu: 2.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + Li 1 R + Variables: + R 2.72128 + + NAtoms= 2 NQM= 2 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 + IAtWgt= 7 7 + AtmWgt= 7.0160045 7.0160045 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 -4.0100000 + NMagM= 3.2564240 3.2564240 + AtZNuc= 3.0000000 3.0000000 + Leave Link 101 at Mon Apr 1 18:51:32 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 3 0 0.000000 0.000000 2.721280 + --------------------------------------------------------------------- + Stoichiometry Li2 + Framework group D*H[C*(Li.Li)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 1.360640 + 2 3 0 0.000000 0.000000 -1.360640 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897 + Leave Link 202 at Mon Apr 1 18:51:32 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: 12 primitive shells out of 82 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.571236842617 + 0.2949300000D+05 0.3331501659D-04 + 0.4417101000D+04 0.2860859911D-03 + 0.1005223000D+04 0.1504522036D-02 + 0.2847009000D+03 0.6266863899D-02 + 0.9286543000D+02 0.2244826165D-01 + 0.3351179000D+02 0.6849436360D-01 + 0.1304180000D+02 0.1778580324D+00 + 0.5357536000D+01 0.3535854390D+00 + 0.2279338000D+01 0.4855577089D+00 + Atom Li1 Shell 2 S 5 bf 2 - 2 0.000000000000 0.000000000000 2.571236842617 + 0.3351179000D+02 -0.1600446209D-02 + 0.1304180000D+02 -0.8977274429D-02 + 0.5357536000D+01 -0.5458720329D-01 + 0.2279338000D+01 -0.1981251639D+00 + 0.9939900000D+00 -0.7780066696D+00 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 2.571236842617 + 0.4334710000D+00 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.571236842617 + 0.9556600000D-01 0.1000000000D+01 + Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.571236842617 + 0.4465700000D-01 0.1000000000D+01 + Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 2.571236842617 + 0.2063300000D-01 0.1000000000D+01 + Atom Li1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 2.571236842617 + 0.1125000000D+02 0.2951723168D-01 + 0.2500000000D+01 0.2231340730D+00 + 0.6500000000D+00 0.8446157863D+00 + Atom Li1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 2.571236842617 + 0.2500000000D+00 0.1000000000D+01 + Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 2.571236842617 + 0.1000000000D+00 0.1000000000D+01 + Atom Li1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 2.571236842617 + 0.3900000000D-01 0.1000000000D+01 + Atom Li1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 2.571236842617 + 0.1700000000D-01 0.1000000000D+01 + Atom Li1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 2.571236842617 + 0.5500000000D+00 0.1000000000D+01 + Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 2.571236842617 + 0.2900000000D+00 0.1000000000D+01 + Atom Li1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 2.571236842617 + 0.1400000000D+00 0.1000000000D+01 + Atom Li1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 2.571236842617 + 0.6100000000D-01 0.1000000000D+01 + Atom Li1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 2.571236842617 + 0.3500000000D+00 0.1000000000D+01 + Atom Li1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 2.571236842617 + 0.2200000000D+00 0.1000000000D+01 + Atom Li1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 2.571236842617 + 0.1100000000D+00 0.1000000000D+01 + Atom Li1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 2.571236842617 + 0.3200000000D+00 0.1000000000D+01 + Atom Li1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 2.571236842617 + 0.1600000000D+00 0.1000000000D+01 + Atom Li1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 2.571236842617 + 0.3200000000D+00 0.1000000000D+01 + Atom Li2 Shell 22 S 9 bf 92 - 92 0.000000000000 0.000000000000 -2.571236842617 + 0.2949300000D+05 0.3331501659D-04 + 0.4417101000D+04 0.2860859911D-03 + 0.1005223000D+04 0.1504522036D-02 + 0.2847009000D+03 0.6266863899D-02 + 0.9286543000D+02 0.2244826165D-01 + 0.3351179000D+02 0.6849436360D-01 + 0.1304180000D+02 0.1778580324D+00 + 0.5357536000D+01 0.3535854390D+00 + 0.2279338000D+01 0.4855577089D+00 + Atom Li2 Shell 23 S 5 bf 93 - 93 0.000000000000 0.000000000000 -2.571236842617 + 0.3351179000D+02 -0.1600446209D-02 + 0.1304180000D+02 -0.8977274429D-02 + 0.5357536000D+01 -0.5458720329D-01 + 0.2279338000D+01 -0.1981251639D+00 + 0.9939900000D+00 -0.7780066696D+00 + Atom Li2 Shell 24 S 1 bf 94 - 94 0.000000000000 0.000000000000 -2.571236842617 + 0.4334710000D+00 0.1000000000D+01 + Atom Li2 Shell 25 S 1 bf 95 - 95 0.000000000000 0.000000000000 -2.571236842617 + 0.9556600000D-01 0.1000000000D+01 + Atom Li2 Shell 26 S 1 bf 96 - 96 0.000000000000 0.000000000000 -2.571236842617 + 0.4465700000D-01 0.1000000000D+01 + Atom Li2 Shell 27 S 1 bf 97 - 97 0.000000000000 0.000000000000 -2.571236842617 + 0.2063300000D-01 0.1000000000D+01 + Atom Li2 Shell 28 P 3 bf 98 - 100 0.000000000000 0.000000000000 -2.571236842617 + 0.1125000000D+02 0.2951723168D-01 + 0.2500000000D+01 0.2231340730D+00 + 0.6500000000D+00 0.8446157863D+00 + Atom Li2 Shell 29 P 1 bf 101 - 103 0.000000000000 0.000000000000 -2.571236842617 + 0.2500000000D+00 0.1000000000D+01 + Atom Li2 Shell 30 P 1 bf 104 - 106 0.000000000000 0.000000000000 -2.571236842617 + 0.1000000000D+00 0.1000000000D+01 + Atom Li2 Shell 31 P 1 bf 107 - 109 0.000000000000 0.000000000000 -2.571236842617 + 0.3900000000D-01 0.1000000000D+01 + Atom Li2 Shell 32 P 1 bf 110 - 112 0.000000000000 0.000000000000 -2.571236842617 + 0.1700000000D-01 0.1000000000D+01 + Atom Li2 Shell 33 D 1 bf 113 - 117 0.000000000000 0.000000000000 -2.571236842617 + 0.5500000000D+00 0.1000000000D+01 + Atom Li2 Shell 34 D 1 bf 118 - 122 0.000000000000 0.000000000000 -2.571236842617 + 0.2900000000D+00 0.1000000000D+01 + Atom Li2 Shell 35 D 1 bf 123 - 127 0.000000000000 0.000000000000 -2.571236842617 + 0.1400000000D+00 0.1000000000D+01 + Atom Li2 Shell 36 D 1 bf 128 - 132 0.000000000000 0.000000000000 -2.571236842617 + 0.6100000000D-01 0.1000000000D+01 + Atom Li2 Shell 37 F 1 bf 133 - 139 0.000000000000 0.000000000000 -2.571236842617 + 0.3500000000D+00 0.1000000000D+01 + Atom Li2 Shell 38 F 1 bf 140 - 146 0.000000000000 0.000000000000 -2.571236842617 + 0.2200000000D+00 0.1000000000D+01 + Atom Li2 Shell 39 F 1 bf 147 - 153 0.000000000000 0.000000000000 -2.571236842617 + 0.1100000000D+00 0.1000000000D+01 + Atom Li2 Shell 40 G 1 bf 154 - 162 0.000000000000 0.000000000000 -2.571236842617 + 0.3200000000D+00 0.1000000000D+01 + Atom Li2 Shell 41 G 1 bf 163 - 171 0.000000000000 0.000000000000 -2.571236842617 + 0.1600000000D+00 0.1000000000D+01 + Atom Li2 Shell 42 H 1 bf 172 - 182 0.000000000000 0.000000000000 -2.571236842617 + 0.3200000000D+00 0.1000000000D+01 + There are 50 symmetry adapted cartesian basis functions of AG symmetry. + There are 16 symmetry adapted cartesian basis functions of B1G symmetry. + There are 30 symmetry adapted cartesian basis functions of B2G symmetry. + There are 30 symmetry adapted cartesian basis functions of B3G symmetry. + There are 16 symmetry adapted cartesian basis functions of AU symmetry. + There are 50 symmetry adapted cartesian basis functions of B1U symmetry. + There are 30 symmetry adapted cartesian basis functions of B2U symmetry. + There are 30 symmetry adapted cartesian basis functions of B3U symmetry. + There are 34 symmetry adapted basis functions of AG symmetry. + There are 13 symmetry adapted basis functions of B1G symmetry. + There are 22 symmetry adapted basis functions of B2G symmetry. + There are 22 symmetry adapted basis functions of B3G symmetry. + There are 13 symmetry adapted basis functions of AU symmetry. + There are 34 symmetry adapted basis functions of B1U symmetry. + There are 22 symmetry adapted basis functions of B2U symmetry. + There are 22 symmetry adapted basis functions of B3U symmetry. + 182 basis functions, 288 primitive gaussians, 252 cartesian basis functions + 3 alpha electrons 3 beta electrons + nuclear repulsion energy 1.7501304918 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= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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. + Leave Link 301 at Mon Apr 1 18:51:32 2019, MaxMem= 13421772800 cpu: 1.1 + (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= 182 RedAO= T EigKep= 1.52D-04 NBF= 34 13 22 22 13 34 22 22 + NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 34 13 22 22 13 34 22 22 + Leave Link 302 at Mon Apr 1 18:51:33 2019, MaxMem= 13421772800 cpu: 9.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Apr 1 18:51:33 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.70D-02 ExpMax= 2.95D+04 ExpMxC= 9.29D+01 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= -14.8444399034550 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) + (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) + (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIU) (PIU) + (SGU) (PIG) (PIG) (SGG) (PIG) (PIG) (SGG) (SGU) + (PHIU) (PHIU) (DLTG) (DLTG) (SGU) (PIU) (PIU) + (PHIG) (PHIG) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) + (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) + (PIG) (PIG) (PIU) (PIU) (SGU) (?A) (?A) (PHIU) + (PHIU) (SGG) (?B) (?B) (SGU) (PIG) (PIG) (DLTG) + (DLTG) (SGG) (PIU) (PIU) (PHIG) (PHIG) (PIG) (PIG) + (PHIU) (PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (PHIG) + (PHIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (DLTU) + (DLTU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) + (PIG) (PIG) (SGU) (SGG) (PIG) (PIG) (PHIU) (PHIU) + (DLTG) (DLTG) (?A) (?A) (PIU) (PIU) (?C) (?C) + (SGG) (?A) (?A) (?D) (?D) (?B) (?B) (PHIU) (PHIU) + (PIU) (PIU) (SGU) (PHIG) (PHIG) (?B) (?B) (SGU) + (PIG) (PIG) (DLTU) (DLTU) (SGG) (PHIU) (PHIU) + (PIG) (PIG) (DLTG) (DLTG) (PHIG) (PHIG) (DLTG) + (DLTG) (DLTU) (DLTU) (PIU) (PIU) (SGU) (PHIG) + (PHIG) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) + (DLTG) (DLTG) (DLTU) (DLTU) (DLTU) (DLTU) (SGG) + (SGU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) + (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Mon Apr 1 18:51:33 2019, MaxMem= 13421772800 cpu: 12.4 + (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=156392514. + IVT= 217354 IEndB= 217354 NGot= 13421772800 MDV= 13386587869 + LenX= 13386587869 LenY= 13386523924 + 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -14.8537654517461 + DIIS: error= 1.73D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.8537654517461 IErMin= 1 ErrMin= 1.73D-02 + ErrMax= 1.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-02 BMatP= 1.51D-02 + IDIUse=3 WtCom= 8.27D-01 WtEn= 1.73D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.195 Goal= None Shift= 0.000 + GapD= 0.195 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.57D-04 MaxDP=1.76D-02 OVMax= 1.08D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -14.8616355710960 Delta-E= -0.007870119350 Rises=F Damp=T + DIIS: error= 9.60D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.8616355710960 IErMin= 2 ErrMin= 9.60D-03 + ErrMax= 9.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-03 BMatP= 1.51D-02 + IDIUse=3 WtCom= 9.04D-01 WtEn= 9.60D-02 + Coeff-Com: -0.118D+01 0.218D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.107D+01 0.207D+01 + Gap= 0.183 Goal= None Shift= 0.000 + RMSDP=4.63D-04 MaxDP=1.35D-02 DE=-7.87D-03 OVMax= 3.22D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -14.8716910237849 Delta-E= -0.010055452689 Rises=F Damp=F + DIIS: error= 8.42D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.8716910237849 IErMin= 3 ErrMin= 8.42D-04 + ErrMax= 8.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-05 BMatP= 4.59D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.42D-03 + Coeff-Com: 0.507D+00-0.942D+00 0.144D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.502D+00-0.934D+00 0.143D+01 + Gap= 0.185 Goal= None Shift= 0.000 + RMSDP=7.82D-05 MaxDP=3.44D-03 DE=-1.01D-02 OVMax= 1.42D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -14.8717934863866 Delta-E= -0.000102462602 Rises=F Damp=F + DIIS: error= 1.52D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.8717934863866 IErMin= 4 ErrMin= 1.52D-04 + ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-07 BMatP= 2.49D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 + Coeff-Com: -0.862D-01 0.164D+00-0.387D+00 0.131D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.860D-01 0.164D+00-0.386D+00 0.131D+01 + Gap= 0.185 Goal= None Shift= 0.000 + RMSDP=1.53D-05 MaxDP=8.39D-04 DE=-1.02D-04 OVMax= 2.88D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -14.8717971945229 Delta-E= -0.000003708136 Rises=F Damp=F + DIIS: error= 3.17D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.8717971945229 IErMin= 5 ErrMin= 3.17D-05 + ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-08 BMatP= 6.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.338D-01-0.646D-01 0.158D+00-0.628D+00 0.150D+01 + Coeff: 0.338D-01-0.646D-01 0.158D+00-0.628D+00 0.150D+01 + Gap= 0.185 Goal= None Shift= 0.000 + RMSDP=3.42D-06 MaxDP=1.21D-04 DE=-3.71D-06 OVMax= 6.94D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -14.8717973828042 Delta-E= -0.000000188281 Rises=F Damp=F + DIIS: error= 3.86D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.8717973828042 IErMin= 6 ErrMin= 3.86D-06 + ErrMax= 3.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 1.57D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.633D-02 0.121D-01-0.300D-01 0.122D+00-0.416D+00 0.132D+01 + Coeff: -0.633D-02 0.121D-01-0.300D-01 0.122D+00-0.416D+00 0.132D+01 + Gap= 0.185 Goal= None Shift= 0.000 + RMSDP=1.41D-06 MaxDP=9.90D-05 DE=-1.88D-07 OVMax= 1.29D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -14.8717973883378 Delta-E= -0.000000005534 Rises=F Damp=F + DIIS: error= 7.38D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -14.8717973883378 IErMin= 7 ErrMin= 7.38D-07 + ErrMax= 7.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-12 BMatP= 4.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.392D-03-0.763D-03 0.215D-02-0.892D-02 0.611D-01-0.371D+00 + Coeff-Com: 0.132D+01 + Coeff: 0.392D-03-0.763D-03 0.215D-02-0.892D-02 0.611D-01-0.371D+00 + Coeff: 0.132D+01 + Gap= 0.185 Goal= None Shift= 0.000 + RMSDP=3.88D-07 MaxDP=2.86D-05 DE=-5.53D-09 OVMax= 1.69D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -14.8717973884377 Delta-E= -0.000000000100 Rises=F Damp=F + DIIS: error= 3.24D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -14.8717973884377 IErMin= 8 ErrMin= 3.24D-08 + ErrMax= 3.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-14 BMatP= 9.22D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.531D-04 0.103D-03-0.284D-03 0.960D-03-0.737D-02 0.496D-01 + Coeff-Com: -0.216D+00 0.117D+01 + Coeff: -0.531D-04 0.103D-03-0.284D-03 0.960D-03-0.737D-02 0.496D-01 + Coeff: -0.216D+00 0.117D+01 + Gap= 0.185 Goal= None Shift= 0.000 + RMSDP=1.68D-08 MaxDP=1.18D-06 DE=-9.99D-11 OVMax= 7.37D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -14.8717973884379 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.44D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -14.8717973884379 IErMin= 9 ErrMin= 4.44D-09 + ErrMax= 4.44D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-16 BMatP= 4.65D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.167D-05 0.277D-05 0.785D-07 0.529D-04 0.828D-03-0.875D-02 + Coeff-Com: 0.450D-01-0.315D+00 0.128D+01 + Coeff: -0.167D-05 0.277D-05 0.785D-07 0.529D-04 0.828D-03-0.875D-02 + Coeff: 0.450D-01-0.315D+00 0.128D+01 + Gap= 0.185 Goal= None Shift= 0.000 + RMSDP=1.04D-09 MaxDP=4.62D-08 DE=-2.59D-13 OVMax= 9.20D-08 + + SCF Done: E(ROHF) = -14.8717973884 A.U. after 9 cycles + NFock= 9 Conv=0.10D-08 -V/T= 1.9993 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.488156059177D+01 PE=-3.794808181842D+01 EE= 6.444593346374D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Apr 1 18:51:42 2019, MaxMem= 13421772800 cpu: 207.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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 + Range of M.O.s used for correlation: 1 182 + NBasis= 182 NAE= 3 NBE= 3 NFC= 0 NFV= 0 + NROrb= 182 NOA= 3 NOB= 3 NVA= 179 NVB= 179 + + **** Warning!!: The largest alpha MO coefficient is 0.24745995D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.24745995D+02 + + Singles contribution to E2= -0.5085878764D-16 + Leave Link 801 at Mon Apr 1 18:51:48 2019, MaxMem= 13421772800 cpu: 136.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 3 LenV= 13420552333 + LASXX= 1135210 LTotXX= 1135210 LenRXX= 2295702 + LTotAB= 1160492 MaxLAS= 9424506 LenRXY= 0 + NonZer= 3430912 LenScr= 5767168 LnRSAI= 9424506 + LnScr1= 14417920 LExtra= 0 Total= 31905296 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 3. + (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= 3 LenV= 13420552333 + LASXX= 1135210 LTotXX= 1135210 LenRXX= 2255035 + LTotAB= 1119825 MaxLAS= 9424506 LenRXY= 0 + NonZer= 3390245 LenScr= 5767168 LnRSAI= 9424506 + LnScr1= 14417920 LExtra= 0 Total= 31864629 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 3. + (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 = 0.1344867967D-03 E2= -0.6549544129D-03 + alpha-beta T2 = 0.3877310616D-01 E2= -0.7027804275D-01 + beta-beta T2 = 0.1344867967D-03 E2= -0.6549544129D-03 + ANorm= 0.1019334135D+01 + E2 = -0.7158795157D-01 EUMP2 = -0.14943385340012D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.14871797388D+02 E(PMP2)= -0.14943385340D+02 + Leave Link 804 at Mon Apr 1 18:51:56 2019, MaxMem= 13421772800 cpu: 182.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + 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=156177038. + 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= 16653 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= 24 + NAB= 9 NAA= 3 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + MP4(R+Q)= 0.11454638D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0498203D-02 conv= 1.00D-05. + RLE energy= -0.0705584021 + E3= -0.10410066D-01 EROMP3= -0.14953795406D+02 + E4(SDQ)= -0.34256806D-02 ROMP4(SDQ)= -0.14957221086D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.70543379E-01 E(Corr)= -14.942340768 + NORM(A)= 0.10177726D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 9.7062166D-02 conv= 1.00D-05. + RLE energy= -0.0726056787 + DE(Corr)= -0.80742767E-01 E(CORR)= -14.952540155 Delta=-1.02D-02 + NORM(A)= 0.10197060D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 8.6274380D-02 conv= 1.00D-05. + RLE energy= -0.0741522025 + DE(Corr)= -0.81526360E-01 E(CORR)= -14.953323748 Delta=-7.84D-04 + NORM(A)= 0.10220532D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 7.7997927D-02 conv= 1.00D-05. + RLE energy= -0.6442554374 + DE(Corr)= -0.82092536E-01 E(CORR)= -14.953889924 Delta=-5.66D-04 + NORM(A)= 0.62043178D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 7.4927442D+00 conv= 1.00D-05. + RLE energy= -0.0214244669 + DE(Corr)= -0.25795465E-01 E(CORR)= -14.897592853 Delta= 5.63D-02 + NORM(A)= 0.10386894D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 3.4103066D-01 conv= 1.00D-05. + RLE energy= -0.0848355050 + DE(Corr)= -0.60503703E-01 E(CORR)= -14.932301091 Delta=-3.47D-02 + NORM(A)= 0.10393203D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.1080223D-02 conv= 1.00D-05. + RLE energy= -0.0851806375 + DE(Corr)= -0.86269400E-01 E(CORR)= -14.958066788 Delta=-2.58D-02 + NORM(A)= 0.10406474D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.8370746D-02 conv= 1.00D-05. + RLE energy= -0.0859639892 + DE(Corr)= -0.86440050E-01 E(CORR)= -14.958237438 Delta=-1.71D-04 + NORM(A)= 0.10436955D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.2667458D-02 conv= 1.00D-05. + RLE energy= -0.0872961402 + DE(Corr)= -0.86829009E-01 E(CORR)= -14.958626398 Delta=-3.89D-04 + NORM(A)= 0.10492500D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.9020089D-03 conv= 1.00D-05. + RLE energy= -0.0876636750 + DE(Corr)= -0.87488700E-01 E(CORR)= -14.959286088 Delta=-6.60D-04 + NORM(A)= 0.10508785D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.8633104D-04 conv= 1.00D-05. + RLE energy= -0.0876670988 + DE(Corr)= -0.87668651E-01 E(CORR)= -14.959466040 Delta=-1.80D-04 + NORM(A)= 0.10508794D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 5.7426407D-05 conv= 1.00D-05. + RLE energy= -0.0876699842 + DE(Corr)= -0.87668805E-01 E(CORR)= -14.959466193 Delta=-1.53D-07 + NORM(A)= 0.10508894D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.0187784D-05 conv= 1.00D-05. + RLE energy= -0.0876697387 + DE(Corr)= -0.87669877E-01 E(CORR)= -14.959467265 Delta=-1.07D-06 + NORM(A)= 0.10508870D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 7.8193739D-06 conv= 1.00D-05. + RLE energy= -0.0876698070 + DE(Corr)= -0.87669788E-01 E(CORR)= -14.959467176 Delta= 8.87D-08 + NORM(A)= 0.10508868D+01 + CI/CC converged in 14 iterations to DelEn= 8.87D-08 Conv= 1.00D-07 ErrA1= 7.82D-06 Conv= 1.00D-05 + Largest amplitude= 7.66D-02 + Time for triples= 31311.18 seconds. + T4(CCSD)= -0.57228662D-03 + T5(CCSD)= 0.74273649D-05 + CCSD(T)= -0.14960032036D+02 + Discarding MO integrals. + Leave Link 913 at Mon Apr 1 19:15:24 2019, MaxMem= 13421772800 cpu: 32444.3 + (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 (SGG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) + (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (DLTG) + (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (SGG) (PIG) + (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) + (PHIU) (PHIU) (DLTG) (DLTG) (SGU) (PHIG) (PHIG) + (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) + (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) + (PIG) (PIG) (PIU) (PIU) (?A) (?A) (PHIU) (PHIU) + (SGU) (SGG) (?B) (?B) (SGU) (PIG) (PIG) (DLTG) + (DLTG) (PHIG) (PHIG) (SGG) (PIU) (PIU) (PIG) (PIG) + (PHIU) (PHIU) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) + (PHIG) (PHIG) (PIU) (PIU) (SGG) (SGG) (DLTU) (DLTU) + (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) + (PIG) (PIG) (SGU) (PIG) (PIG) (SGG) (PHIU) (PHIU) + (?A) (?A) (DLTG) (DLTG) (?C) (?C) (PIU) (PIU) + (?D) (?D) (?A) (?A) (PHIU) (PHIU) (?B) (?B) (SGG) + (?B) (?B) (PHIG) (PHIG) (PIU) (PIU) (SGU) (PIG) + (PIG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (SGG) + (PHIU) (PHIU) (PHIG) (PHIG) (DLTG) (DLTG) (DLTU) + (DLTU) (PIG) (PIG) (PHIG) (PHIG) (PIU) (PIU) (SGU) + (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) + (SGG) (DLTU) (DLTU) (DLTU) (DLTU) (SGG) (SGU) + (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) + (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -2.45397 -2.45370 -0.18100 + Alpha virt. eigenvalues -- 0.00446 0.02316 0.02316 0.02846 0.04486 + Alpha virt. eigenvalues -- 0.04486 0.04680 0.06938 0.08363 0.08363 + Alpha virt. eigenvalues -- 0.09335 0.10388 0.12333 0.12333 0.15081 + Alpha virt. eigenvalues -- 0.16189 0.16189 0.19336 0.19336 0.20892 + Alpha virt. eigenvalues -- 0.20892 0.22793 0.24317 0.24451 0.24451 + Alpha virt. eigenvalues -- 0.25101 0.26945 0.26945 0.30120 0.30120 + Alpha virt. eigenvalues -- 0.31230 0.36102 0.38824 0.38824 0.41983 + Alpha virt. eigenvalues -- 0.41983 0.44893 0.45516 0.45516 0.48867 + Alpha virt. eigenvalues -- 0.48867 0.50333 0.50333 0.51983 0.51983 + Alpha virt. eigenvalues -- 0.52438 0.52438 0.53531 0.54406 0.54406 + Alpha virt. eigenvalues -- 0.55278 0.56126 0.57868 0.57868 0.68462 + Alpha virt. eigenvalues -- 0.68462 0.72627 0.72627 0.76032 0.76032 + Alpha virt. eigenvalues -- 0.77644 0.77644 0.79039 0.82353 0.83661 + Alpha virt. eigenvalues -- 0.83661 0.85320 0.86521 0.86521 0.90150 + Alpha virt. eigenvalues -- 0.90150 0.96038 0.96038 0.97339 0.99987 + Alpha virt. eigenvalues -- 0.99987 1.01752 1.01752 1.05291 1.05291 + Alpha virt. eigenvalues -- 1.06200 1.06200 1.06258 1.06258 1.09516 + Alpha virt. eigenvalues -- 1.10608 1.10608 1.13024 1.13024 1.18316 + Alpha virt. eigenvalues -- 1.18965 1.22747 1.22747 1.22998 1.25407 + Alpha virt. eigenvalues -- 1.25407 1.34615 1.34615 1.36977 1.36977 + Alpha virt. eigenvalues -- 1.38740 1.38740 1.46483 1.68808 1.68808 + Alpha virt. eigenvalues -- 1.72877 1.90793 1.90793 1.92912 1.92912 + Alpha virt. eigenvalues -- 1.94392 1.94392 2.00015 2.00015 2.00282 + Alpha virt. eigenvalues -- 2.00282 2.03817 2.03817 2.04238 2.04238 + Alpha virt. eigenvalues -- 2.06807 2.06807 2.07973 2.07973 2.09077 + Alpha virt. eigenvalues -- 2.14959 2.14959 2.15489 2.15489 2.21590 + Alpha virt. eigenvalues -- 2.21590 2.23364 2.24004 2.24004 2.25712 + Alpha virt. eigenvalues -- 2.25712 2.25924 2.26789 2.26789 2.28627 + Alpha virt. eigenvalues -- 2.29972 2.29972 2.32581 2.32581 2.36622 + Alpha virt. eigenvalues -- 2.36622 2.38903 2.38903 2.41385 2.41385 + Alpha virt. eigenvalues -- 2.43295 2.43295 2.45698 2.45698 2.46889 + Alpha virt. eigenvalues -- 2.47083 2.53360 2.53360 2.54410 2.76979 + Alpha virt. eigenvalues -- 2.76979 2.82199 2.82199 2.82205 2.85035 + Alpha virt. eigenvalues -- 2.85035 2.91399 2.91399 2.98784 3.00276 + Alpha virt. eigenvalues -- 3.01349 3.01349 3.05187 3.05187 3.36235 + Alpha virt. eigenvalues -- 3.36235 3.72529 9.62174 10.39147 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--V (PIU)--V + Eigenvalues -- -2.45397 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0.00000 0.00000 + 178 21H-3 0.00000 0.00000 0.00000 0.00000 + 179 21H+4 0.00000 0.00000 0.00000 0.00000 + 180 21H-4 0.00000 0.00000 0.00000 0.00000 + 181 21H+5 0.00000 0.00000 0.00000 0.00000 + 182 21H-5 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Li 2.575131 0.424869 + 2 Li 0.424869 2.575131 + Atomic-Atomic Spin Densities. + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Electronic spatial extent (au): = 66.3608 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.8342 YY= -16.8342 ZZ= -2.2350 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.8664 YY= -4.8664 ZZ= 9.7328 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -90.2391 YYYY= -90.2391 ZZZZ= -113.2951 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -30.0797 XXZZ= -39.5352 YYZZ= -39.5352 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.750130491837D+00 E-N=-3.794808188600D+01 KE= 1.488156059177D+01 + Symmetry AG KE= 7.655657436507D+00 + Symmetry B1G KE= 1.797556667783D-54 + Symmetry B2G KE= 2.411279218764D-30 + Symmetry B3G KE= 2.411279218759D-30 + Symmetry AU KE= 1.031769793520D-53 + Symmetry B1U KE= 7.225903155265D+00 + Symmetry B2U KE= 2.507312316982D-32 + Symmetry B3U KE= 2.507312316982D-32 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -2.453971 3.609448 + 2 (SGU)--O -2.453699 3.612952 + 3 (SGG)--O -0.180997 0.218381 + 4 (SGU)--V 0.004456 0.077532 + 5 (PIU)--V 0.023157 0.047152 + 6 (PIU)--V 0.023157 0.047152 + 7 (SGG)--V 0.028464 0.057555 + 8 (PIG)--V 0.044859 0.051068 + 9 (PIG)--V 0.044859 0.051068 + 10 (SGU)--V 0.046804 0.106006 + 11 (SGG)--V 0.069383 0.098442 + 12 (PIU)--V 0.083627 0.131750 + 13 (PIU)--V 0.083627 0.131750 + 14 (SGG)--V 0.093353 0.165407 + 15 (SGU)--V 0.103881 0.116758 + 16 (PIG)--V 0.123334 0.165815 + 17 (PIG)--V 0.123334 0.165815 + 18 (SGU)--V 0.150806 0.245120 + 19 (DLTG)--V 0.161890 0.171476 + 20 (DLTG)--V 0.161890 0.171476 + 21 (PIU)--V 0.193364 0.216696 + 22 (PIU)--V 0.193364 0.216696 + 23 (DLTU)--V 0.208917 0.219697 + 24 (DLTU)--V 0.208917 0.219697 + 25 (SGG)--V 0.227927 0.314673 + 26 (SGG)--V 0.243169 0.290428 + 27 (PIG)--V 0.244506 0.263224 + 28 (PIG)--V 0.244506 0.263224 + 29 (SGU)--V 0.251006 0.297987 + 30 (PIU)--V 0.269449 0.357339 + 31 (PIU)--V 0.269449 0.357339 + 32 (PIG)--V 0.301199 0.408068 + 33 (PIG)--V 0.301199 0.408068 + 34 (SGG)--V 0.312296 0.478456 + 35 (SGU)--V 0.361017 0.555955 + 36 (PHIU)--V 0.388244 0.395787 + 37 (PHIU)--V 0.388244 0.395787 + 38 (DLTG)--V 0.419825 0.436586 + 39 (DLTG)--V 0.419825 0.436586 + 40 (SGU)--V 0.448932 0.604575 + 41 (PHIG)--V 0.455163 0.467732 + 42 (PHIG)--V 0.455163 0.467732 + 43 (PIU)--V 0.488665 0.553638 + 44 (PIU)--V 0.488665 0.553638 + 45 (DLTG)--V 0.503333 0.554032 + 46 (DLTG)--V 0.503333 0.554032 + 47 (DLTU)--V 0.519833 0.556982 + 48 (DLTU)--V 0.519833 0.556982 + 49 (PIG)--V 0.524384 0.570300 + 50 (PIG)--V 0.524384 0.570300 + 51 (SGG)--V 0.535311 0.613924 + 52 (PIU)--V 0.544057 0.566675 + 53 (PIU)--V 0.544057 0.566675 + 54 (SGU)--V 0.552785 0.600287 + 55 (SGG)--V 0.561257 0.641752 + 56 (DLTU)--V 0.578677 0.614434 + 57 (DLTU)--V 0.578677 0.614434 + 58 (PIG)--V 0.684619 0.845028 + 59 (PIG)--V 0.684619 0.845028 + 60 (PIU)--V 0.726270 0.952951 + 61 (PIU)--V 0.726270 0.952951 + 62 V 0.760318 0.771554 + 63 V 0.760318 0.771554 + 64 (PHIU)--V 0.776441 0.793010 + 65 (PHIU)--V 0.776441 0.793010 + 66 (SGU)--V 0.790391 1.039741 + 67 (SGG)--V 0.823526 0.962102 + 68 V 0.836605 0.852347 + 69 V 0.836605 0.852347 + 70 (SGU)--V 0.853196 1.277479 + 71 (PIG)--V 0.865209 0.982170 + 72 (PIG)--V 0.865209 0.982170 + 73 (DLTG)--V 0.901496 0.927327 + 74 (DLTG)--V 0.901496 0.927327 + 75 (PHIG)--V 0.960381 0.981249 + 76 (PHIG)--V 0.960381 0.981249 + 77 (SGG)--V 0.973389 1.373099 + 78 (PIU)--V 0.999875 1.100134 + 79 (PIU)--V 0.999875 1.100134 + 80 (PIG)--V 1.017523 1.123438 + 81 (PIG)--V 1.017523 1.123438 + 82 (PHIU)--V 1.052913 1.103406 + 83 (PHIU)--V 1.052913 1.103406 + 84 (DLTU)--V 1.061995 1.111963 + 85 (DLTU)--V 1.061995 1.111963 + 86 (DLTG)--V 1.062577 1.116206 + 87 (DLTG)--V 1.062577 1.116206 + 88 (SGU)--V 1.095163 1.140906 + 89 (PHIG)--V 1.106085 1.160555 + 90 (PHIG)--V 1.106085 1.160555 + 91 (PIU)--V 1.130239 1.198823 + 92 (PIU)--V 1.130239 1.198823 + 93 (SGG)--V 1.183164 1.361291 + 94 (SGG)--V 1.189652 1.356595 + 95 (DLTU)--V 1.227470 1.295135 + 96 (DLTU)--V 1.227470 1.295135 + 97 (SGU)--V 1.229982 1.408512 + 98 (DLTG)--V 1.254070 1.388818 + 99 (DLTG)--V 1.254070 1.388818 + 100 (DLTU)--V 1.346147 1.457455 + 101 (DLTU)--V 1.346147 1.457455 + 102 (PIU)--V 1.369767 1.497994 + 103 (PIU)--V 1.369767 1.497994 + 104 (PIG)--V 1.387399 1.518375 + 105 (PIG)--V 1.387399 1.518375 + 106 (SGU)--V 1.464830 1.661254 + 107 (PIG)--V 1.688080 1.791832 + 108 (PIG)--V 1.688080 1.791832 + 109 (SGG)--V 1.728772 2.388231 + 110 (PHIU)--V 1.907932 1.967304 + 111 (PHIU)--V 1.907932 1.967304 + 112 V 1.929118 1.991741 + 113 V 1.929118 1.991741 + 114 (DLTG)--V 1.943917 2.026417 + 115 (DLTG)--V 1.943917 2.026417 + 116 V 2.000152 2.060602 + 117 V 2.000152 2.060602 + 118 (PIU)--V 2.002823 2.110162 + 119 (PIU)--V 2.002823 2.110162 + 120 V 2.038175 2.099970 + 121 V 2.038175 2.099970 + 122 V 2.042379 2.137170 + 123 V 2.042379 2.137170 + 124 (PHIU)--V 2.068068 2.171548 + 125 (PHIU)--V 2.068068 2.171548 + 126 V 2.079734 2.179107 + 127 V 2.079734 2.179107 + 128 (SGG)--V 2.090771 2.281036 + 129 V 2.149586 2.215320 + 130 V 2.149586 2.215320 + 131 (PHIG)--V 2.154888 2.260265 + 132 (PHIG)--V 2.154888 2.260265 + 133 (PIU)--V 2.215896 2.650580 + 134 (PIU)--V 2.215896 2.650580 + 135 (SGU)--V 2.233640 3.102096 + 136 (PIG)--V 2.240040 2.358749 + 137 (PIG)--V 2.240040 2.358749 + 138 (DLTU)--V 2.257118 2.374658 + 139 (DLTU)--V 2.257118 2.374658 + 140 (SGU)--V 2.259235 2.691196 + 141 (DLTG)--V 2.267887 2.393985 + 142 (DLTG)--V 2.267887 2.393985 + 143 (SGG)--V 2.286270 2.521320 + 144 (PHIU)--V 2.299724 2.472245 + 145 (PHIU)--V 2.299724 2.472245 + 146 (PHIG)--V 2.325811 2.488269 + 147 (PHIG)--V 2.325811 2.488269 + 148 (DLTG)--V 2.366225 2.512158 + 149 (DLTG)--V 2.366225 2.512158 + 150 (DLTU)--V 2.389026 2.560482 + 151 (DLTU)--V 2.389026 2.560482 + 152 (PIG)--V 2.413847 3.211742 + 153 (PIG)--V 2.413847 3.211742 + 154 (PHIG)--V 2.432946 2.518190 + 155 (PHIG)--V 2.432946 2.518190 + 156 (PIU)--V 2.456975 3.068398 + 157 (PIU)--V 2.456975 3.068398 + 158 (SGU)--V 2.468890 3.037112 + 159 (SGG)--V 2.470827 2.937510 + 160 (PIG)--V 2.533595 2.894101 + 161 (PIG)--V 2.533595 2.894101 + 162 (SGU)--V 2.544095 2.790229 + 163 (PIU)--V 2.769789 3.145846 + 164 (PIU)--V 2.769789 3.145846 + 165 (DLTG)--V 2.821993 3.197516 + 166 (DLTG)--V 2.821993 3.197516 + 167 (SGG)--V 2.822048 4.107846 + 168 (DLTU)--V 2.850350 3.088731 + 169 (DLTU)--V 2.850350 3.088731 + 170 (DLTU)--V 2.913986 3.144279 + 171 (DLTU)--V 2.913986 3.144279 + 172 (SGG)--V 2.987838 3.406155 + 173 (SGU)--V 3.002756 3.378174 + 174 (PIG)--V 3.013490 3.289604 + 175 (PIG)--V 3.013490 3.289604 + 176 (PIU)--V 3.051875 3.473472 + 177 (PIU)--V 3.051875 3.473472 + 178 (PIG)--V 3.362352 3.781115 + 179 (PIG)--V 3.362352 3.781115 + 180 (SGU)--V 3.725286 4.732344 + 181 (SGG)--V 9.621742 18.072954 + 182 (SGU)--V 10.391469 19.208594 + Total kinetic energy from orbitals= 1.488156059177D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 Li(7) 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 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 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 Li(7) 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 Li(7) 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 Mon Apr 1 19:15:25 2019, MaxMem= 13421772800 cpu: 15.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC1\CC-pV5Z\Li2\LOOS\01-Apr-2019\0\\ + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint\\G2\\0,1 + \Li\Li,1,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.87179 + 74\MP2=-14.9433853\MP3=-14.9537954\PUHF=-14.8717974\PMP2-0=-14.9433853 + \MP4SDQ=-14.9572211\CCSD=-14.9594672\CCSD(T)=-14.960032\RMSD=1.037e-09 + \PG=D*H [C*(Li1.Li1)]\\@ + + + THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID + AS THAT OF MAN TO ERROR. + -- VOLTAIRE + Job cpu time: 0 days 9 hours 10 minutes 20.1 seconds. + File lengths (MBytes): RWF= 309 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 19:15:25 2019. diff --git a/G09/Small_core/Molecules/v5z/Li2.xyz b/G09/Small_core/Molecules/v5z/Li2.xyz new file mode 100644 index 0000000..b5c5ead --- /dev/null +++ b/G09/Small_core/Molecules/v5z/Li2.xyz @@ -0,0 +1,5 @@ +0,1 +Li +Li,1,R + +R=2.72127987 diff --git a/G09/Small_core/Molecules/v5z/LiH.inp b/G09/Small_core/Molecules/v5z/LiH.inp new file mode 100644 index 0000000..e61e6e3 --- /dev/null +++ b/G09/Small_core/Molecules/v5z/LiH.inp @@ -0,0 +1,11 @@ +%mem=100GB +%nproc=24 +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint + +G2 + +0,1 +Li +H,1,R + +R=1.61452972 diff --git a/G09/Small_core/Molecules/v5z/LiH.out b/G09/Small_core/Molecules/v5z/LiH.out new file mode 100644 index 0000000..461ef99 --- /dev/null +++ b/G09/Small_core/Molecules/v5z/LiH.out @@ -0,0 +1,12251 @@ + Entering Gaussian System, Link 0=g09 + Input=LiH.inp + Output=LiH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42503/Gau-74007.inp" -scrdir="/mnt/beegfs/tmpdir/42503/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 74008. + + 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 + 1-Apr-2019 + ****************************************** + %mem=100GB + %nproc=24 + Will use up to 24 processors via shared memory. + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Apr 1 19:15:25 2019, MaxMem= 13421772800 cpu: 2.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + H 1 R + Variables: + R 1.61453 + + NAtoms= 2 NQM= 2 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 + IAtWgt= 7 1 + AtmWgt= 7.0160045 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 0.0000000 + NMagM= 3.2564240 2.7928460 + AtZNuc= 3.0000000 1.0000000 + Leave Link 101 at Mon Apr 1 19:15:25 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.614530 + --------------------------------------------------------------------- + Stoichiometry HLi + Framework group C*V[C*(HLi)] + Deg. of freedom 1 + 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 3 0 0.000000 0.000000 0.403632 + 2 1 0 0.000000 0.000000 -1.210897 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195 + Leave Link 202 at Mon Apr 1 19:15:25 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: 6 primitive shells out of 59 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.762754751051 + 0.2949300000D+05 0.3331501659D-04 + 0.4417101000D+04 0.2860859911D-03 + 0.1005223000D+04 0.1504522036D-02 + 0.2847009000D+03 0.6266863899D-02 + 0.9286543000D+02 0.2244826165D-01 + 0.3351179000D+02 0.6849436360D-01 + 0.1304180000D+02 0.1778580324D+00 + 0.5357536000D+01 0.3535854390D+00 + 0.2279338000D+01 0.4855577089D+00 + Atom Li1 Shell 2 S 5 bf 2 - 2 0.000000000000 0.000000000000 0.762754751051 + 0.3351179000D+02 -0.1600446209D-02 + 0.1304180000D+02 -0.8977274429D-02 + 0.5357536000D+01 -0.5458720329D-01 + 0.2279338000D+01 -0.1981251639D+00 + 0.9939900000D+00 -0.7780066696D+00 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.762754751051 + 0.4334710000D+00 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.762754751051 + 0.9556600000D-01 0.1000000000D+01 + Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.762754751051 + 0.4465700000D-01 0.1000000000D+01 + Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.762754751051 + 0.2063300000D-01 0.1000000000D+01 + Atom Li1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.762754751051 + 0.1125000000D+02 0.2951723168D-01 + 0.2500000000D+01 0.2231340730D+00 + 0.6500000000D+00 0.8446157863D+00 + Atom Li1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.762754751051 + 0.2500000000D+00 0.1000000000D+01 + Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.762754751051 + 0.1000000000D+00 0.1000000000D+01 + Atom Li1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.762754751051 + 0.3900000000D-01 0.1000000000D+01 + Atom Li1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.762754751051 + 0.1700000000D-01 0.1000000000D+01 + Atom Li1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.762754751051 + 0.5500000000D+00 0.1000000000D+01 + Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.762754751051 + 0.2900000000D+00 0.1000000000D+01 + Atom Li1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.762754751051 + 0.1400000000D+00 0.1000000000D+01 + Atom Li1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.762754751051 + 0.6100000000D-01 0.1000000000D+01 + Atom Li1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.762754751051 + 0.3500000000D+00 0.1000000000D+01 + Atom Li1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.762754751051 + 0.2200000000D+00 0.1000000000D+01 + Atom Li1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.762754751051 + 0.1100000000D+00 0.1000000000D+01 + Atom Li1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.762754751051 + 0.3200000000D+00 0.1000000000D+01 + Atom Li1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.762754751051 + 0.1600000000D+00 0.1000000000D+01 + Atom Li1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.762754751051 + 0.3200000000D+00 0.1000000000D+01 + Atom H2 Shell 22 S 4 bf 92 - 92 0.000000000000 0.000000000000 -2.288264253153 + 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 H2 Shell 23 S 1 bf 93 - 93 0.000000000000 0.000000000000 -2.288264253153 + 0.1283000000D+01 0.1000000000D+01 + Atom H2 Shell 24 S 1 bf 94 - 94 0.000000000000 0.000000000000 -2.288264253153 + 0.4655000000D+00 0.1000000000D+01 + Atom H2 Shell 25 S 1 bf 95 - 95 0.000000000000 0.000000000000 -2.288264253153 + 0.1811000000D+00 0.1000000000D+01 + Atom H2 Shell 26 S 1 bf 96 - 96 0.000000000000 0.000000000000 -2.288264253153 + 0.7279000000D-01 0.1000000000D+01 + Atom H2 Shell 27 P 1 bf 97 - 99 0.000000000000 0.000000000000 -2.288264253153 + 0.4516000000D+01 0.1000000000D+01 + Atom H2 Shell 28 P 1 bf 100 - 102 0.000000000000 0.000000000000 -2.288264253153 + 0.1712000000D+01 0.1000000000D+01 + Atom H2 Shell 29 P 1 bf 103 - 105 0.000000000000 0.000000000000 -2.288264253153 + 0.6490000000D+00 0.1000000000D+01 + Atom H2 Shell 30 P 1 bf 106 - 108 0.000000000000 0.000000000000 -2.288264253153 + 0.2460000000D+00 0.1000000000D+01 + Atom H2 Shell 31 D 1 bf 109 - 113 0.000000000000 0.000000000000 -2.288264253153 + 0.2950000000D+01 0.1000000000D+01 + Atom H2 Shell 32 D 1 bf 114 - 118 0.000000000000 0.000000000000 -2.288264253153 + 0.1206000000D+01 0.1000000000D+01 + Atom H2 Shell 33 D 1 bf 119 - 123 0.000000000000 0.000000000000 -2.288264253153 + 0.4930000000D+00 0.1000000000D+01 + Atom H2 Shell 34 F 1 bf 124 - 130 0.000000000000 0.000000000000 -2.288264253153 + 0.2506000000D+01 0.1000000000D+01 + Atom H2 Shell 35 F 1 bf 131 - 137 0.000000000000 0.000000000000 -2.288264253153 + 0.8750000000D+00 0.1000000000D+01 + Atom H2 Shell 36 G 1 bf 138 - 146 0.000000000000 0.000000000000 -2.288264253153 + 0.2358000000D+01 0.1000000000D+01 + There are 80 symmetry adapted cartesian basis functions of A1 symmetry. + There are 24 symmetry adapted cartesian basis functions of A2 symmetry. + There are 46 symmetry adapted cartesian basis functions of B1 symmetry. + There are 46 symmetry adapted cartesian basis functions of B2 symmetry. + There are 56 symmetry adapted basis functions of A1 symmetry. + There are 20 symmetry adapted basis functions of A2 symmetry. + There are 35 symmetry adapted basis functions of B1 symmetry. + There are 35 symmetry adapted basis functions of B2 symmetry. + 146 basis functions, 217 primitive gaussians, 196 cartesian basis functions + 2 alpha electrons 2 beta electrons + nuclear repulsion energy 0.9832780444 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= 2 NActive= 2 NUniq= 2 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. + Leave Link 301 at Mon Apr 1 19:15:26 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. + NBasis= 146 RedAO= T EigKep= 3.36D-04 NBF= 56 20 35 35 + NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 56 20 35 35 + Leave Link 302 at Mon Apr 1 19:15:26 2019, MaxMem= 13421772800 cpu: 6.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Apr 1 19:15:26 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.70D-02 ExpMax= 2.95D+04 ExpMxC= 9.29D+01 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= -8.04413600379287 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (SG) + (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) + (DLTA) (PHI) (PHI) (?A) (?A) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (SG) (SG) + (PI) (PI) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (PI) (PI) (PHI) (PHI) (?A) (?A) (?B) + (?B) (DLTA) (DLTA) (PHI) (PHI) (SG) (?A) (?A) + (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) + (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) + (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PHI) + (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PHI) (PHI) + (SG) (DLTA) (DLTA) (PI) (PI) (?A) (?A) (PHI) (PHI) + (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Mon Apr 1 19:15:26 2019, MaxMem= 13421772800 cpu: 11.0 + (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=74246082. + IVT= 139984 IEndB= 139984 NGot= 13421772800 MDV= 13392544933 + LenX= 13392544933 LenY= 13392506076 + 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -7.95872097144137 + DIIS: error= 2.18D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.95872097144137 IErMin= 1 ErrMin= 2.18D-02 + ErrMax= 2.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 1.85D-02 + IDIUse=3 WtCom= 7.82D-01 WtEn= 2.18D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.265 Goal= None Shift= 0.000 + GapD= 0.265 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.92D-04 MaxDP=3.34D-02 OVMax= 1.23D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -7.97177770579077 Delta-E= -0.013056734349 Rises=F Damp=T + DIIS: error= 1.22D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.97177770579077 IErMin= 2 ErrMin= 1.22D-02 + ErrMax= 1.22D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-03 BMatP= 1.85D-02 + IDIUse=3 WtCom= 8.78D-01 WtEn= 1.22D-01 + Coeff-Com: -0.114D+01 0.214D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.100D+01 0.200D+01 + Gap= 0.288 Goal= None Shift= 0.000 + RMSDP=4.75D-04 MaxDP=2.66D-02 DE=-1.31D-02 OVMax= 2.42D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -7.98722483682250 Delta-E= -0.015447131032 Rises=F Damp=F + DIIS: error= 6.96D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.98722483682250 IErMin= 3 ErrMin= 6.96D-04 + ErrMax= 6.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 5.38D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.96D-03 + Coeff-Com: 0.381D+00-0.718D+00 0.134D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.378D+00-0.713D+00 0.134D+01 + Gap= 0.295 Goal= None Shift= 0.000 + RMSDP=6.06D-05 MaxDP=3.03D-03 DE=-1.54D-02 OVMax= 1.09D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -7.98731652424636 Delta-E= -0.000091687424 Rises=F Damp=F + DIIS: error= 2.42D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.98731652424636 IErMin= 4 ErrMin= 2.42D-04 + ErrMax= 2.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.63D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03 + Coeff-Com: -0.143D+00 0.276D+00-0.741D+00 0.161D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.143D+00 0.275D+00-0.739D+00 0.161D+01 + Gap= 0.296 Goal= None Shift= 0.000 + RMSDP=2.38D-05 MaxDP=9.58D-04 DE=-9.17D-05 OVMax= 4.83D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -7.98732718078428 Delta-E= -0.000010656538 Rises=F Damp=F + DIIS: error= 5.40D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.98732718078428 IErMin= 5 ErrMin= 5.40D-05 + ErrMax= 5.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 1.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.323D-01-0.632D-01 0.214D+00-0.565D+00 0.138D+01 + Coeff: 0.323D-01-0.632D-01 0.214D+00-0.565D+00 0.138D+01 + Gap= 0.296 Goal= None Shift= 0.000 + RMSDP=3.80D-06 MaxDP=2.44D-04 DE=-1.07D-05 OVMax= 7.27D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -7.98732746267909 Delta-E= -0.000000281895 Rises=F Damp=F + DIIS: error= 8.87D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.98732746267909 IErMin= 6 ErrMin= 8.87D-06 + ErrMax= 8.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 3.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.329D-02 0.653D-02-0.276D-01 0.600D-01-0.269D+00 0.123D+01 + Coeff: -0.329D-02 0.653D-02-0.276D-01 0.600D-01-0.269D+00 0.123D+01 + Gap= 0.296 Goal= None Shift= 0.000 + RMSDP=9.22D-07 MaxDP=3.33D-05 DE=-2.82D-07 OVMax= 1.76D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -7.98732747336083 Delta-E= -0.000000010682 Rises=F Damp=F + DIIS: error= 6.43D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.98732747336083 IErMin= 7 ErrMin= 6.43D-07 + ErrMax= 6.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 1.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.364D-04-0.936D-04 0.156D-02 0.276D-03 0.215D-01-0.238D+00 + Coeff-Com: 0.121D+01 + Coeff: 0.364D-04-0.936D-04 0.156D-02 0.276D-03 0.215D-01-0.238D+00 + Coeff: 0.121D+01 + Gap= 0.296 Goal= None Shift= 0.000 + RMSDP=2.41D-07 MaxDP=1.41D-05 DE=-1.07D-08 OVMax= 1.09D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -7.98732747343536 Delta-E= -0.000000000075 Rises=F Damp=F + DIIS: error= 8.07D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.98732747343536 IErMin= 8 ErrMin= 8.07D-08 + ErrMax= 8.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-14 BMatP= 1.22D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.796D-05 0.179D-04-0.257D-03-0.220D-03-0.279D-02 0.406D-01 + Coeff-Com: -0.275D+00 0.124D+01 + Coeff: -0.796D-05 0.179D-04-0.257D-03-0.220D-03-0.279D-02 0.406D-01 + Coeff: -0.275D+00 0.124D+01 + Gap= 0.296 Goal= None Shift= 0.000 + RMSDP=1.81D-08 MaxDP=1.14D-06 DE=-7.45D-11 OVMax= 9.35D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -7.98732747343595 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 5.76D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -7.98732747343595 IErMin= 9 ErrMin= 5.76D-09 + ErrMax= 5.76D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-15 BMatP= 9.86D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-05 0.939D-05 0.142D-04 0.155D-03 0.339D-03-0.818D-02 + Coeff-Com: 0.644D-01-0.346D+00 0.129D+01 + Coeff: -0.501D-05 0.939D-05 0.142D-04 0.155D-03 0.339D-03-0.818D-02 + Coeff: 0.644D-01-0.346D+00 0.129D+01 + Gap= 0.296 Goal= None Shift= 0.000 + RMSDP=1.67D-09 MaxDP=5.45D-08 DE=-5.90D-13 OVMax= 1.39D-07 + + SCF Done: E(ROHF) = -7.98732747344 A.U. after 9 cycles + NFock= 9 Conv=0.17D-08 -V/T= 2.0004 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.983751385704D+00 PE=-2.042966708287D+01 EE= 3.475310179291D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Apr 1 19:15:34 2019, MaxMem= 13421772800 cpu: 172.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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 + Range of M.O.s used for correlation: 1 146 + NBasis= 146 NAE= 2 NBE= 2 NFC= 0 NFV= 0 + NROrb= 146 NOA= 2 NOB= 2 NVA= 144 NVB= 144 + + **** Warning!!: The largest alpha MO coefficient is 0.26569075D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.26569075D+02 + + Singles contribution to E2= -0.8209584699D-16 + Leave Link 801 at Mon Apr 1 19:15:39 2019, MaxMem= 13421772800 cpu: 133.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 13420873079 + LASXX= 784372 LTotXX= 784372 LenRXX= 784372 + LTotAB= 806526 MaxLAS= 5637352 LenRXY= 5637352 + NonZer= 5894896 LenScr= 9371648 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 15793372 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 2. + (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= 2 MOrb= 2 LenV= 13420873079 + LASXX= 784372 LTotXX= 784372 LenRXX= 5637352 + LTotAB= 782805 MaxLAS= 5637352 LenRXY= 782805 + NonZer= 5894896 LenScr= 9371648 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 15791805 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 2. + (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 = 0.7166600654D-04 E2= -0.3898899169D-03 + alpha-beta T2 = 0.1787255647D-01 E2= -0.5423859053D-01 + beta-beta T2 = 0.7166600654D-04 E2= -0.3898899169D-03 + ANorm= 0.1008967734D+01 + E2 = -0.5501837037D-01 EUMP2 = -0.80423458438016D+01 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.79873274734D+01 E(PMP2)= -0.80423458438D+01 + Leave Link 804 at Mon Apr 1 19:15:49 2019, MaxMem= 13421772800 cpu: 231.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + 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=74059814. + 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= 10731 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= 10 + NAB= 4 NAA= 1 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + MP4(R+Q)= 0.87444794D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.6123026D-03 conv= 1.00D-05. + RLE energy= -0.0544556584 + E3= -0.81759527D-02 EROMP3= -0.80505217965D+01 + E4(SDQ)= -0.20899645D-02 ROMP4(SDQ)= -0.80526117610D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.54449844E-01 E(Corr)= -8.0417773171 + NORM(A)= 0.10086219D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 4.7582367D-02 conv= 1.00D-05. + RLE energy= -0.0554443748 + DE(Corr)= -0.62516060E-01 E(CORR)= -8.0498435331 Delta=-8.07D-03 + NORM(A)= 0.10090902D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 4.3641878D-02 conv= 1.00D-05. + RLE energy= -0.0574664342 + DE(Corr)= -0.62811742E-01 E(CORR)= -8.0501392157 Delta=-2.96D-04 + NORM(A)= 0.10102237D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.5613127D-02 conv= 1.00D-05. + RLE energy= -0.0667083899 + DE(Corr)= -0.63417642E-01 E(CORR)= -8.0507451158 Delta=-6.06D-04 + NORM(A)= 0.10168814D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.2700170D-03 conv= 1.00D-05. + RLE energy= -0.0656455225 + DE(Corr)= -0.66260658E-01 E(CORR)= -8.0535881311 Delta=-2.84D-03 + NORM(A)= 0.10161295D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.1498221D-03 conv= 1.00D-05. + RLE energy= -0.0660732035 + DE(Corr)= -0.65945456E-01 E(CORR)= -8.0532729295 Delta= 3.15D-04 + NORM(A)= 0.10165641D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.5601313D-04 conv= 1.00D-05. + RLE energy= -0.0660848903 + DE(Corr)= -0.66079687E-01 E(CORR)= -8.0534071601 Delta=-1.34D-04 + NORM(A)= 0.10165959D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.2842185D-04 conv= 1.00D-05. + RLE energy= -0.0660839554 + DE(Corr)= -0.66085171E-01 E(CORR)= -8.0534126442 Delta=-5.48D-06 + NORM(A)= 0.10165953D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 6.0539821D-05 conv= 1.00D-05. + RLE energy= -0.0660845122 + DE(Corr)= -0.66084122E-01 E(CORR)= -8.0534115951 Delta= 1.05D-06 + NORM(A)= 0.10165954D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.8561433D-05 conv= 1.00D-05. + RLE energy= -0.0660841515 + DE(Corr)= -0.66084398E-01 E(CORR)= -8.0534118714 Delta=-2.76D-07 + NORM(A)= 0.10165951D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 5.1569054D-06 conv= 1.00D-05. + RLE energy= -0.0660842100 + DE(Corr)= -0.66084221E-01 E(CORR)= -8.0534116946 Delta= 1.77D-07 + NORM(A)= 0.10165950D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.5406541D-06 conv= 1.00D-05. + RLE energy= -0.0660842510 + DE(Corr)= -0.66084240E-01 E(CORR)= -8.0534117132 Delta=-1.86D-08 + NORM(A)= 0.10165951D+01 + CI/CC converged in 12 iterations to DelEn=-1.86D-08 Conv= 1.00D-07 ErrA1= 1.54D-06 Conv= 1.00D-05 + Largest amplitude= 4.00D-02 + Time for triples= 7246.50 seconds. + T4(CCSD)= -0.14033522D-03 + T5(CCSD)= 0.14904052D-05 + CCSD(T)= -0.80535505580D+01 + Discarding MO integrals. + Leave Link 913 at Mon Apr 1 19:21:28 2019, MaxMem= 13421772800 cpu: 7810.7 + (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 (SG) (SG) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PHI) + (PHI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (?A) + (?A) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) + (SG) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) + (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (PHI) (PHI) (?A) (?A) (?B) (?B) + (DLTA) (DLTA) (?A) (?A) (PHI) (PHI) (PI) (PI) + (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) + (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) + (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PHI) + (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PHI) (PHI) + (SG) (DLTA) (DLTA) (PI) (PI) (?A) (?A) (PHI) (PHI) + (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -2.44697 -0.30068 + Alpha virt. eigenvalues -- -0.00419 0.02796 0.02796 0.05243 0.06969 + Alpha virt. eigenvalues -- 0.09365 0.09365 0.14006 0.16648 0.16648 + Alpha virt. eigenvalues -- 0.17372 0.17372 0.20054 0.27258 0.27258 + Alpha virt. eigenvalues -- 0.27894 0.31356 0.39833 0.39833 0.39974 + Alpha virt. eigenvalues -- 0.39974 0.39992 0.40497 0.40497 0.47073 + Alpha virt. eigenvalues -- 0.50916 0.50916 0.51066 0.51066 0.60783 + Alpha virt. eigenvalues -- 0.72084 0.73856 0.73856 0.76765 0.76765 + Alpha virt. eigenvalues -- 0.77542 0.77542 0.78338 0.78338 0.78405 + Alpha virt. eigenvalues -- 0.78405 0.85077 0.97776 0.97776 1.05332 + Alpha virt. eigenvalues -- 1.05948 1.05948 1.06752 1.06752 1.11837 + Alpha virt. eigenvalues -- 1.15203 1.15203 1.23864 1.25278 1.25278 + Alpha virt. eigenvalues -- 1.25404 1.25404 1.47284 1.48559 1.87899 + Alpha virt. eigenvalues -- 1.87899 1.91222 1.91222 1.99218 1.99218 + Alpha virt. eigenvalues -- 1.99442 1.99442 2.00017 2.00017 2.01287 + Alpha virt. eigenvalues -- 2.01287 2.05692 2.05692 2.07142 2.07142 + Alpha virt. eigenvalues -- 2.07940 2.07940 2.12136 2.17276 2.19523 + Alpha virt. eigenvalues -- 2.19523 2.28094 2.30254 2.30254 2.30726 + Alpha virt. eigenvalues -- 2.30726 2.39098 2.39098 2.43909 2.43909 + Alpha virt. eigenvalues -- 2.54040 2.58518 2.58518 2.78633 2.78633 + Alpha virt. eigenvalues -- 2.80466 2.82359 2.82359 3.08526 3.39782 + Alpha virt. eigenvalues -- 3.39782 3.51865 3.89775 4.06820 4.06820 + Alpha virt. eigenvalues -- 4.55146 4.55146 4.64859 4.64859 4.69562 + Alpha virt. eigenvalues -- 5.44055 5.44055 5.86873 5.86873 6.07551 + Alpha virt. eigenvalues -- 6.68852 6.68852 6.73325 10.24375 12.81001 + Alpha virt. eigenvalues -- 12.81001 12.81691 12.82936 12.82936 12.83003 + Alpha virt. eigenvalues -- 12.83003 12.85706 12.85706 12.93996 12.93996 + Alpha virt. eigenvalues -- 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(field-independent basis, Debye-Ang): + XX= 0.7205 YY= 0.7205 ZZ= -1.4410 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 15.5179 XYY= 0.0000 + XXY= 0.0000 XXZ= 4.3249 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 4.3249 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -11.7568 YYYY= -11.7568 ZZZZ= -37.7985 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.9189 XXZZ= -7.9739 YYZZ= -7.9739 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.832780444388D-01 E-N=-2.042966711220D+01 KE= 7.983751385704D+00 + Symmetry A1 KE= 7.983751385704D+00 + Symmetry A2 KE= 1.384468804138D-52 + Symmetry B1 KE= 0.000000000000D+00 + Symmetry B2 KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -2.446971 3.605110 + 2 O -0.300677 0.386766 + 3 V -0.004194 0.073163 + 4 V 0.027961 0.042228 + 5 V 0.027961 0.042228 + 6 V 0.052433 0.075305 + 7 V 0.069685 0.139460 + 8 V 0.093653 0.144024 + 9 V 0.093653 0.144024 + 10 V 0.140060 0.193872 + 11 V 0.166482 0.187087 + 12 V 0.166482 0.187087 + 13 V 0.173721 0.188327 + 14 V 0.173721 0.188327 + 15 V 0.200538 0.231585 + 16 V 0.272576 0.385364 + 17 V 0.272576 0.385364 + 18 V 0.278939 0.453731 + 19 V 0.313557 0.346254 + 20 V 0.398335 0.423378 + 21 V 0.398335 0.423378 + 22 V 0.399741 0.416605 + 23 V 0.399741 0.416605 + 24 V 0.399921 0.567413 + 25 V 0.404968 0.423841 + 26 V 0.404968 0.423841 + 27 V 0.470732 0.517023 + 28 V 0.509163 0.572548 + 29 V 0.509163 0.572548 + 30 V 0.510658 0.573147 + 31 V 0.510658 0.573147 + 32 V 0.607830 0.737702 + 33 V 0.720840 0.865767 + 34 V 0.738557 0.998624 + 35 V 0.738557 0.998624 + 36 V 0.767655 0.794862 + 37 V 0.767655 0.794862 + 38 V 0.775415 0.806540 + 39 V 0.775415 0.806540 + 40 V 0.783380 0.801312 + 41 V 0.783380 0.801312 + 42 V 0.784046 0.805685 + 43 V 0.784046 0.805685 + 44 V 0.850769 1.062376 + 45 V 0.977756 1.021990 + 46 V 0.977756 1.021990 + 47 V 1.053315 1.255843 + 48 V 1.059480 1.126392 + 49 V 1.059480 1.126392 + 50 V 1.067520 1.125183 + 51 V 1.067520 1.125183 + 52 V 1.118373 1.379235 + 53 V 1.152027 1.171077 + 54 V 1.152027 1.171077 + 55 V 1.238639 1.489470 + 56 V 1.252779 1.398044 + 57 V 1.252779 1.398044 + 58 V 1.254044 1.385237 + 59 V 1.254044 1.385237 + 60 V 1.472842 1.773477 + 61 V 1.485593 1.854305 + 62 V 1.878987 1.885902 + 63 V 1.878987 1.885902 + 64 V 1.912216 2.029211 + 65 V 1.912216 2.029211 + 66 V 1.992176 2.100018 + 67 V 1.992176 2.100018 + 68 V 1.994423 2.097466 + 69 V 1.994423 2.097466 + 70 V 2.000170 2.080000 + 71 V 2.000170 2.080000 + 72 V 2.012865 2.136471 + 73 V 2.012865 2.136471 + 74 V 2.056916 2.137862 + 75 V 2.056916 2.137862 + 76 V 2.071419 2.135255 + 77 V 2.071419 2.135255 + 78 V 2.079400 2.404577 + 79 V 2.079400 2.404577 + 80 V 2.121363 2.298085 + 81 V 2.172758 2.436043 + 82 V 2.195226 2.425971 + 83 V 2.195226 2.425971 + 84 V 2.280938 2.455203 + 85 V 2.302539 2.483613 + 86 V 2.302539 2.483613 + 87 V 2.307262 2.477498 + 88 V 2.307262 2.477498 + 89 V 2.390977 2.839507 + 90 V 2.390977 2.839507 + 91 V 2.439091 2.457311 + 92 V 2.439091 2.457311 + 93 V 2.540399 3.175219 + 94 V 2.585184 2.771438 + 95 V 2.585184 2.771438 + 96 V 2.786330 3.144617 + 97 V 2.786330 3.144617 + 98 V 2.804657 3.263553 + 99 V 2.823586 3.204200 + 100 V 2.823586 3.204200 + 101 V 3.085259 3.709465 + 102 V 3.397815 3.794122 + 103 V 3.397815 3.794122 + 104 V 3.518655 4.138329 + 105 V 3.897747 4.707962 + 106 V 4.068196 4.040680 + 107 V 4.068196 4.040680 + 108 V 4.551460 4.570903 + 109 V 4.551460 4.570903 + 110 V 4.648590 4.747175 + 111 V 4.648590 4.747175 + 112 V 4.695619 4.940730 + 113 V 5.440552 5.506931 + 114 V 5.440552 5.506931 + 115 V 5.868731 5.980311 + 116 V 5.868731 5.980311 + 117 V 6.075514 6.463454 + 118 V 6.688516 7.043104 + 119 V 6.688516 7.043104 + 120 V 6.733255 7.243675 + 121 V 10.243749 18.368060 + 122 V 12.810007 13.006586 + 123 V 12.810007 13.006586 + 124 V 12.816915 13.003604 + 125 V 12.829362 12.991728 + 126 V 12.829362 12.991728 + 127 V 12.830034 12.997836 + 128 V 12.830034 12.997836 + 129 V 12.857061 12.973975 + 130 V 12.857061 12.973975 + 131 V 12.939956 13.119128 + 132 V 12.939956 13.119128 + 133 V 13.204537 14.326488 + 134 V 13.216504 13.465605 + 135 V 13.216504 13.465605 + 136 V 13.293614 13.571979 + 137 V 13.293614 13.571979 + 138 V 13.644295 15.948246 + 139 V 14.138621 14.646120 + 140 V 14.138621 14.646120 + 141 V 14.511478 15.021751 + 142 V 14.511478 15.021751 + 143 V 14.707726 15.297315 + 144 V 17.402230 18.613074 + 145 V 17.402230 18.613074 + 146 V 17.567266 18.876360 + Total kinetic energy from orbitals= 7.983751385704D+00 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 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 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 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 Li(7) 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 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 Mon Apr 1 19:21:29 2019, MaxMem= 13421772800 cpu: 11.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC1\CC-pV5Z\H1Li1\LOOS\01-Apr-2019\0 + \\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint\\G2\\0 + ,1\Li\H,1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.987327 + 5\MP2=-8.0423458\MP3=-8.0505218\PUHF=-7.9873275\PMP2-0=-8.0423458\MP4S + DQ=-8.0526118\CCSD=-8.0534117\CCSD(T)=-8.0535506\RMSD=1.668e-09\PG=C*V + [C*(H1Li1)]\\@ + + + IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA + + -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 + Job cpu time: 0 days 2 hours 19 minutes 47.2 seconds. + File lengths (MBytes): RWF= 249 Int= 0 D2E= 0 Chk= 3 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 19:21:29 2019. diff --git a/G09/Small_core/Molecules/v5z/LiH.xyz b/G09/Small_core/Molecules/v5z/LiH.xyz new file mode 100644 index 0000000..34243f8 --- /dev/null +++ b/G09/Small_core/Molecules/v5z/LiH.xyz @@ -0,0 +1,5 @@ +0,1 +Li +H,1,R + +R=1.61452972 diff --git a/G09/Small_core/Molecules/v5z/Na2.inp b/G09/Small_core/Molecules/v5z/Na2.inp new file mode 100644 index 0000000..6504494 --- /dev/null +++ b/G09/Small_core/Molecules/v5z/Na2.inp @@ -0,0 +1,11 @@ +%mem=100GB +%nproc=24 +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint + +G2 + +0,1 +Na +Na,1,R + +R=3.0149584 diff --git a/G09/Small_core/Molecules/v5z/Na2.out b/G09/Small_core/Molecules/v5z/Na2.out new file mode 100644 index 0000000..5565a6a --- /dev/null +++ b/G09/Small_core/Molecules/v5z/Na2.out @@ -0,0 +1,19875 @@ + Entering Gaussian System, Link 0=g09 + Input=Na2.inp + Output=Na2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42503/Gau-74330.inp" -scrdir="/mnt/beegfs/tmpdir/42503/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 74331. + + 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 + 1-Apr-2019 + ****************************************** + %mem=100GB + %nproc=24 + Will use up to 24 processors via shared memory. + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Apr 1 19:21:29 2019, MaxMem= 13421772800 cpu: 2.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Na + Na 1 R + Variables: + R 3.01496 + + NAtoms= 2 NQM= 2 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 + IAtWgt= 23 23 + AtmWgt= 22.9897697 22.9897697 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= 10.4000000 10.4000000 + NMagM= 2.2175200 2.2175200 + AtZNuc= 11.0000000 11.0000000 + Leave Link 101 at Mon Apr 1 19:21:29 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + 2 11 0 0.000000 0.000000 3.014958 + --------------------------------------------------------------------- + Stoichiometry Na2 + Framework group D*H[C*(Na.Na)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 1.507479 + 2 11 0 0.000000 0.000000 -1.507479 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086 + Leave Link 202 at Mon Apr 1 19:21:29 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: 24 primitive shells out of 156 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 13 bf 1 - 1 0.000000000000 0.000000000000 2.848722839022 + 0.1224000000D+07 0.4989789834D-05 + 0.1832000000D+06 0.3698296838D-04 + 0.4170000000D+05 0.1960517922D-03 + 0.1181000000D+05 0.8272681826D-03 + 0.3853000000D+04 0.3004108820D-02 + 0.1391000000D+04 0.9706455617D-02 + 0.5425000000D+03 0.2824380914D-01 + 0.2249000000D+03 0.7322863677D-01 + 0.9793000000D+02 0.1629390572D+00 + 0.4431000000D+02 0.2887372035D+00 + 0.2065000000D+02 0.3467552732D+00 + 0.9729000000D+01 0.2066791854D+00 + 0.4228000000D+01 0.3315925677D-01 + Atom Na1 Shell 2 S 13 bf 2 - 2 0.000000000000 0.000000000000 2.848722839022 + 0.1224000000D+07 -0.5366118218D-05 + 0.1832000000D+06 -0.1439415208D-04 + 0.4170000000D+05 -0.9662829328D-05 + 0.1181000000D+05 -0.1655732924D-04 + 0.1391000000D+04 -0.7292551603D-04 + 0.5425000000D+03 -0.4795108238D-03 + 0.2249000000D+03 -0.3298048790D-02 + 0.9793000000D+02 -0.1534124023D-01 + 0.4431000000D+02 -0.6410777353D-01 + 0.2065000000D+02 -0.1792575452D+00 + 0.9729000000D+01 -0.2305065422D+00 + 0.4228000000D+01 0.3199912075D+00 + 0.1969000000D+01 0.9103920850D+00 + Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 2.848722839022 + 0.1391000000D+04 -0.2204696900D-04 + 0.5425000000D+03 -0.2707075993D-04 + 0.2249000000D+03 -0.2706451909D-03 + 0.4431000000D+02 -0.9666130616D-03 + 0.2065000000D+02 0.5145686757D-02 + 0.9729000000D+01 0.5159235638D-02 + 0.4228000000D+01 -0.1673104574D-01 + 0.1969000000D+01 -0.2281380308D+00 + 0.8890000000D+00 -0.7829181042D+00 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.848722839022 + 0.3964000000D+00 0.1000000000D+01 + Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.848722839022 + 0.6993000000D-01 0.1000000000D+01 + Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 2.848722839022 + 0.3289000000D-01 0.1000000000D+01 + Atom Na1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 2.848722839022 + 0.1612000000D-01 0.1000000000D+01 + Atom Na1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 2.848722839022 + 0.4134000000D+03 0.9937104345D-03 + 0.9798000000D+02 0.8101356145D-02 + 0.3137000000D+02 0.3898528203D-01 + 0.1162000000D+02 0.1285049437D+00 + 0.4671000000D+01 0.2824304390D+00 + 0.1918000000D+01 0.4061281508D+00 + 0.7775000000D+00 0.3461775282D+00 + Atom Na1 Shell 9 P 6 bf 11 - 13 0.000000000000 0.000000000000 2.848722839022 + 0.3137000000D+02 -0.3400604548D-03 + 0.1162000000D+02 -0.5911439489D-02 + 0.4671000000D+01 -0.1934014623D-01 + 0.1918000000D+01 -0.4513084456D-01 + 0.7775000000D+00 -0.1221284066D+00 + 0.3013000000D+00 -0.8774511764D+00 + Atom Na1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 2.848722839022 + 0.2275000000D+00 0.1000000000D+01 + Atom Na1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 2.848722839022 + 0.7527000000D-01 0.1000000000D+01 + Atom Na1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 2.848722839022 + 0.3126000000D-01 0.1000000000D+01 + Atom Na1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 2.848722839022 + 0.1342000000D-01 0.1000000000D+01 + Atom Na1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 2.848722839022 + 0.2734000000D+00 0.1000000000D+01 + Atom Na1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 2.848722839022 + 0.1538000000D+00 0.1000000000D+01 + Atom Na1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 2.848722839022 + 0.8650000000D-01 0.1000000000D+01 + Atom Na1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 2.848722839022 + 0.4870000000D-01 0.1000000000D+01 + Atom Na1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 2.848722839022 + 0.4000000000D+00 0.1000000000D+01 + Atom Na1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 2.848722839022 + 0.1912000000D+00 0.1000000000D+01 + Atom Na1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 2.848722839022 + 0.1036000000D+00 0.1000000000D+01 + Atom Na1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 2.848722839022 + 0.4250000000D+00 0.1000000000D+01 + Atom Na1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 2.848722839022 + 0.1722000000D+00 0.1000000000D+01 + Atom Na1 Shell 23 H 1 bf 85 - 95 0.000000000000 0.000000000000 2.848722839022 + 0.2000000000D+00 0.1000000000D+01 + Atom Na2 Shell 24 S 13 bf 96 - 96 0.000000000000 0.000000000000 -2.848722839022 + 0.1224000000D+07 0.4989789834D-05 + 0.1832000000D+06 0.3698296838D-04 + 0.4170000000D+05 0.1960517922D-03 + 0.1181000000D+05 0.8272681826D-03 + 0.3853000000D+04 0.3004108820D-02 + 0.1391000000D+04 0.9706455617D-02 + 0.5425000000D+03 0.2824380914D-01 + 0.2249000000D+03 0.7322863677D-01 + 0.9793000000D+02 0.1629390572D+00 + 0.4431000000D+02 0.2887372035D+00 + 0.2065000000D+02 0.3467552732D+00 + 0.9729000000D+01 0.2066791854D+00 + 0.4228000000D+01 0.3315925677D-01 + Atom Na2 Shell 25 S 13 bf 97 - 97 0.000000000000 0.000000000000 -2.848722839022 + 0.1224000000D+07 -0.5366118218D-05 + 0.1832000000D+06 -0.1439415208D-04 + 0.4170000000D+05 -0.9662829328D-05 + 0.1181000000D+05 -0.1655732924D-04 + 0.1391000000D+04 -0.7292551603D-04 + 0.5425000000D+03 -0.4795108238D-03 + 0.2249000000D+03 -0.3298048790D-02 + 0.9793000000D+02 -0.1534124023D-01 + 0.4431000000D+02 -0.6410777353D-01 + 0.2065000000D+02 -0.1792575452D+00 + 0.9729000000D+01 -0.2305065422D+00 + 0.4228000000D+01 0.3199912075D+00 + 0.1969000000D+01 0.9103920850D+00 + Atom Na2 Shell 26 S 9 bf 98 - 98 0.000000000000 0.000000000000 -2.848722839022 + 0.1391000000D+04 -0.2204696900D-04 + 0.5425000000D+03 -0.2707075993D-04 + 0.2249000000D+03 -0.2706451909D-03 + 0.4431000000D+02 -0.9666130616D-03 + 0.2065000000D+02 0.5145686757D-02 + 0.9729000000D+01 0.5159235638D-02 + 0.4228000000D+01 -0.1673104574D-01 + 0.1969000000D+01 -0.2281380308D+00 + 0.8890000000D+00 -0.7829181042D+00 + Atom Na2 Shell 27 S 1 bf 99 - 99 0.000000000000 0.000000000000 -2.848722839022 + 0.3964000000D+00 0.1000000000D+01 + Atom Na2 Shell 28 S 1 bf 100 - 100 0.000000000000 0.000000000000 -2.848722839022 + 0.6993000000D-01 0.1000000000D+01 + Atom Na2 Shell 29 S 1 bf 101 - 101 0.000000000000 0.000000000000 -2.848722839022 + 0.3289000000D-01 0.1000000000D+01 + Atom Na2 Shell 30 S 1 bf 102 - 102 0.000000000000 0.000000000000 -2.848722839022 + 0.1612000000D-01 0.1000000000D+01 + Atom Na2 Shell 31 P 7 bf 103 - 105 0.000000000000 0.000000000000 -2.848722839022 + 0.4134000000D+03 0.9937104345D-03 + 0.9798000000D+02 0.8101356145D-02 + 0.3137000000D+02 0.3898528203D-01 + 0.1162000000D+02 0.1285049437D+00 + 0.4671000000D+01 0.2824304390D+00 + 0.1918000000D+01 0.4061281508D+00 + 0.7775000000D+00 0.3461775282D+00 + Atom Na2 Shell 32 P 6 bf 106 - 108 0.000000000000 0.000000000000 -2.848722839022 + 0.3137000000D+02 -0.3400604548D-03 + 0.1162000000D+02 -0.5911439489D-02 + 0.4671000000D+01 -0.1934014623D-01 + 0.1918000000D+01 -0.4513084456D-01 + 0.7775000000D+00 -0.1221284066D+00 + 0.3013000000D+00 -0.8774511764D+00 + Atom Na2 Shell 33 P 1 bf 109 - 111 0.000000000000 0.000000000000 -2.848722839022 + 0.2275000000D+00 0.1000000000D+01 + Atom Na2 Shell 34 P 1 bf 112 - 114 0.000000000000 0.000000000000 -2.848722839022 + 0.7527000000D-01 0.1000000000D+01 + Atom Na2 Shell 35 P 1 bf 115 - 117 0.000000000000 0.000000000000 -2.848722839022 + 0.3126000000D-01 0.1000000000D+01 + Atom Na2 Shell 36 P 1 bf 118 - 120 0.000000000000 0.000000000000 -2.848722839022 + 0.1342000000D-01 0.1000000000D+01 + Atom Na2 Shell 37 D 1 bf 121 - 125 0.000000000000 0.000000000000 -2.848722839022 + 0.2734000000D+00 0.1000000000D+01 + Atom Na2 Shell 38 D 1 bf 126 - 130 0.000000000000 0.000000000000 -2.848722839022 + 0.1538000000D+00 0.1000000000D+01 + Atom Na2 Shell 39 D 1 bf 131 - 135 0.000000000000 0.000000000000 -2.848722839022 + 0.8650000000D-01 0.1000000000D+01 + Atom Na2 Shell 40 D 1 bf 136 - 140 0.000000000000 0.000000000000 -2.848722839022 + 0.4870000000D-01 0.1000000000D+01 + Atom Na2 Shell 41 F 1 bf 141 - 147 0.000000000000 0.000000000000 -2.848722839022 + 0.4000000000D+00 0.1000000000D+01 + Atom Na2 Shell 42 F 1 bf 148 - 154 0.000000000000 0.000000000000 -2.848722839022 + 0.1912000000D+00 0.1000000000D+01 + Atom Na2 Shell 43 F 1 bf 155 - 161 0.000000000000 0.000000000000 -2.848722839022 + 0.1036000000D+00 0.1000000000D+01 + Atom Na2 Shell 44 G 1 bf 162 - 170 0.000000000000 0.000000000000 -2.848722839022 + 0.4250000000D+00 0.1000000000D+01 + Atom Na2 Shell 45 G 1 bf 171 - 179 0.000000000000 0.000000000000 -2.848722839022 + 0.1722000000D+00 0.1000000000D+01 + Atom Na2 Shell 46 H 1 bf 180 - 190 0.000000000000 0.000000000000 -2.848722839022 + 0.2000000000D+00 0.1000000000D+01 + There are 52 symmetry adapted cartesian basis functions of AG symmetry. + There are 16 symmetry adapted cartesian basis functions of B1G symmetry. + There are 31 symmetry adapted cartesian basis functions of B2G symmetry. + There are 31 symmetry adapted cartesian basis functions of B3G symmetry. + There are 16 symmetry adapted cartesian basis functions of AU symmetry. + There are 52 symmetry adapted cartesian basis functions of B1U symmetry. + There are 31 symmetry adapted cartesian basis functions of B2U symmetry. + There are 31 symmetry adapted cartesian basis functions of B3U symmetry. + There are 36 symmetry adapted basis functions of AG symmetry. + There are 13 symmetry adapted basis functions of B1G symmetry. + There are 23 symmetry adapted basis functions of B2G symmetry. + There are 23 symmetry adapted basis functions of B3G symmetry. + There are 13 symmetry adapted basis functions of AU symmetry. + There are 36 symmetry adapted basis functions of B1U symmetry. + There are 23 symmetry adapted basis functions of B2U symmetry. + There are 23 symmetry adapted basis functions of B3U symmetry. + 190 basis functions, 390 primitive gaussians, 260 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 21.2375873045 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= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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. + Leave Link 301 at Mon Apr 1 19:21:29 2019, MaxMem= 13421772800 cpu: 1.3 + (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= 190 RedAO= T EigKep= 1.22D-04 NBF= 36 13 23 23 13 36 23 23 + NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 36 13 23 23 13 36 23 23 + Leave Link 302 at Mon Apr 1 19:21:30 2019, MaxMem= 13421772800 cpu: 9.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Apr 1 19:21:30 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 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= -323.325168407220 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) + (PIU) (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (SGU) + (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (SGU) (PIU) + (PIU) (PIG) (PIG) (SGG) (SGG) (PIG) (PIG) (SGU) + (DLTG) (DLTG) (PIU) (PIU) (PHIU) (PHIU) (DLTU) + (DLTU) (SGG) (SGU) (DLTG) (DLTG) (PHIG) (PHIG) + (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (DLTU) (DLTU) + (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (PIG) (PIG) + (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (PHIU) (PHIU) (?A) (?A) (SGG) + (DLTG) (DLTG) (?B) (?B) (SGU) (PHIU) (PHIU) (PIU) + (PIU) (PHIG) (PHIG) (DLTG) (DLTG) (PHIG) (PHIG) + (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) + (DLTU) (DLTU) (SGU) (?A) (?A) (?C) (?C) (PHIU) + (PHIU) (?D) (?D) (SGG) (PIU) (PIU) (PIG) (PIG) + (DLTG) (DLTG) (DLTU) (DLTU) (?B) (?B) (PIG) (PIG) + (SGU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) + (PHIG) (PHIG) (DLTU) (DLTU) (SGU) (SGG) (SGU) + (PHIU) (PHIU) (PIU) (PIU) (DLTG) (DLTG) (PHIG) + (PHIG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTU) + (DLTU) (SGG) (?A) (?A) (PHIU) (PHIU) (?B) (?B) + (SGG) (PHIG) (PHIG) (DLTG) (DLTG) (DLTU) (DLTU) + (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) + (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Mon Apr 1 19:21:30 2019, MaxMem= 13421772800 cpu: 12.6 + (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=185662312. + IVT= 229930 IEndB= 229930 NGot= 13421772800 MDV= 13379984397 + LenX= 13379984397 LenY= 13379916356 + 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -323.682094143543 + DIIS: error= 5.20D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -323.682094143543 IErMin= 1 ErrMin= 5.20D-02 + ErrMax= 5.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-02 BMatP= 9.40D-02 + IDIUse=3 WtCom= 4.80D-01 WtEn= 5.20D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.184 Goal= None Shift= 0.000 + GapD= 0.184 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.69D-03 MaxDP=6.13D-02 OVMax= 7.04D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -323.698498346939 Delta-E= -0.016404203396 Rises=F Damp=T + DIIS: error= 2.49D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -323.698498346939 IErMin= 2 ErrMin= 2.49D-02 + ErrMax= 2.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-02 BMatP= 9.40D-02 + IDIUse=3 WtCom= 7.51D-01 WtEn= 2.49D-01 + Coeff-Com: -0.772D+00 0.177D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.579D+00 0.158D+01 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=1.56D-03 MaxDP=6.42D-02 DE=-1.64D-02 OVMax= 2.29D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -323.715759670916 Delta-E= -0.017261323977 Rises=F Damp=F + DIIS: error= 1.19D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -323.715759670916 IErMin= 3 ErrMin= 1.19D-03 + ErrMax= 1.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-05 BMatP= 2.06D-02 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 + Coeff-Com: -0.764D-02-0.384D-01 0.105D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.755D-02-0.380D-01 0.105D+01 + Gap= 0.169 Goal= None Shift= 0.000 + RMSDP=1.47D-04 MaxDP=6.45D-03 DE=-1.73D-02 OVMax= 1.35D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -323.715942568715 Delta-E= -0.000182897799 Rises=F Damp=F + DIIS: error= 2.82D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -323.715942568715 IErMin= 4 ErrMin= 2.82D-04 + ErrMax= 2.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 9.35D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03 + Coeff-Com: 0.152D-01-0.191D-01-0.247D+00 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.152D-01-0.191D-01-0.246D+00 0.125D+01 + Gap= 0.169 Goal= None Shift= 0.000 + RMSDP=5.35D-05 MaxDP=2.22D-03 DE=-1.83D-04 OVMax= 5.56D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -323.715959124865 Delta-E= -0.000016556151 Rises=F Damp=F + DIIS: error= 5.40D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -323.715959124865 IErMin= 5 ErrMin= 5.40D-05 + ErrMax= 5.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-08 BMatP= 2.99D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.531D-02 0.872D-02 0.504D-01-0.414D+00 0.136D+01 + Coeff: -0.531D-02 0.872D-02 0.504D-01-0.414D+00 0.136D+01 + Gap= 0.169 Goal= None Shift= 0.000 + RMSDP=1.82D-05 MaxDP=9.37D-04 DE=-1.66D-05 OVMax= 1.57D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -323.715960026243 Delta-E= -0.000000901378 Rises=F Damp=F + DIIS: error= 7.12D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -323.715960026243 IErMin= 6 ErrMin= 7.12D-06 + ErrMax= 7.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 9.71D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-02-0.305D-02-0.157D-01 0.141D+00-0.506D+00 0.138D+01 + Coeff: 0.180D-02-0.305D-02-0.157D-01 0.141D+00-0.506D+00 0.138D+01 + Gap= 0.169 Goal= None Shift= 0.000 + RMSDP=4.37D-06 MaxDP=3.07D-04 DE=-9.01D-07 OVMax= 2.35D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -323.715960047111 Delta-E= -0.000000020868 Rises=F Damp=F + DIIS: error= 1.67D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -323.715960047111 IErMin= 7 ErrMin= 1.67D-06 + ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-11 BMatP= 1.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.298D-03 0.502D-03 0.274D-02-0.244D-01 0.928D-01-0.437D+00 + Coeff-Com: 0.137D+01 + Coeff: -0.298D-03 0.502D-03 0.274D-02-0.244D-01 0.928D-01-0.437D+00 + Coeff: 0.137D+01 + Gap= 0.169 Goal= None Shift= 0.000 + RMSDP=8.32D-07 MaxDP=5.84D-05 DE=-2.09D-08 OVMax= 5.35D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -323.715960047953 Delta-E= -0.000000000842 Rises=F Damp=F + DIIS: error= 2.48D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -323.715960047953 IErMin= 8 ErrMin= 2.48D-07 + ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 8.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.351D-04-0.590D-04-0.362D-03 0.318D-02-0.129D-01 0.956D-01 + Coeff-Com: -0.419D+00 0.133D+01 + Coeff: 0.351D-04-0.590D-04-0.362D-03 0.318D-02-0.129D-01 0.956D-01 + Coeff: -0.419D+00 0.133D+01 + Gap= 0.169 Goal= None Shift= 0.000 + RMSDP=6.60D-08 MaxDP=3.82D-06 DE=-8.42D-10 OVMax= 6.00D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -323.715960047969 Delta-E= -0.000000000017 Rises=F Damp=F + DIIS: error= 2.94D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -323.715960047969 IErMin= 9 ErrMin= 2.94D-08 + ErrMax= 2.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-14 BMatP= 1.60D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.319D-05 0.482D-05 0.535D-04-0.399D-03 0.171D-02-0.160D-01 + Coeff-Com: 0.804D-01-0.364D+00 0.130D+01 + Coeff: -0.319D-05 0.482D-05 0.535D-04-0.399D-03 0.171D-02-0.160D-01 + Coeff: 0.804D-01-0.364D+00 0.130D+01 + Gap= 0.169 Goal= None Shift= 0.000 + RMSDP=2.26D-08 MaxDP=1.54D-06 DE=-1.67D-11 OVMax= 1.06D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -323.715960047969 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 3.62D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -323.715960047969 IErMin=10 ErrMin= 3.62D-09 + ErrMax= 3.62D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-16 BMatP= 3.55D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.587D-06-0.808D-06-0.127D-04 0.883D-04-0.366D-03 0.352D-02 + Coeff-Com: -0.187D-01 0.899D-01-0.396D+00 0.132D+01 + Coeff: 0.587D-06-0.808D-06-0.127D-04 0.883D-04-0.366D-03 0.352D-02 + Coeff: -0.187D-01 0.899D-01-0.396D+00 0.132D+01 + Gap= 0.169 Goal= None Shift= 0.000 + RMSDP=1.51D-09 MaxDP=8.87D-08 DE= 6.82D-13 OVMax= 1.22D-07 + + SCF Done: E(ROHF) = -323.715960048 A.U. after 10 cycles + NFock= 10 Conv=0.15D-08 -V/T= 1.9999 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.237414541941D+02 PE=-8.222466250087D+02 EE= 1.535516234621D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Apr 1 19:21:40 2019, MaxMem= 13421772800 cpu: 235.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 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 3.07D-05 + Largest core mixing into a valence orbital is 1.37D-05 + Largest valence mixing into a core orbital is 3.07D-05 + Largest core mixing into a valence orbital is 1.37D-05 + Range of M.O.s used for correlation: 3 190 + NBasis= 190 NAE= 11 NBE= 11 NFC= 2 NFV= 0 + NROrb= 188 NOA= 9 NOB= 9 NVA= 179 NVB= 179 + + **** Warning!!: The largest alpha MO coefficient is 0.26389519D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.26389519D+02 + + Singles contribution to E2= -0.1311205788D-14 + Leave Link 801 at Mon Apr 1 19:21:46 2019, MaxMem= 13421772800 cpu: 148.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 9 LenV= 13420417254 + LASXX= 3655756 LTotXX= 3655756 LenRXX= 7389894 + LTotAB= 3734138 MaxLAS= 30951756 LenRXY= 0 + NonZer= 11045650 LenScr= 17104896 LnRSAI= 30951756 + LnScr1= 46858240 LExtra= 0 Total= 102304786 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 9. + (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= 9 LenV= 13420417254 + LASXX= 3655756 LTotXX= 3655756 LenRXX= 7035850 + LTotAB= 3380094 MaxLAS= 30951756 LenRXY= 0 + NonZer= 10691606 LenScr= 16580608 LnRSAI= 30951756 + LnScr1= 46858240 LExtra= 0 Total= 101426454 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 9. + (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 = 0.4413994738D-02 E2= -0.2863643242D-01 + alpha-beta T2 = 0.5526718456D-01 E2= -0.1673914748D+00 + beta-beta T2 = 0.4413994738D-02 E2= -0.2863643242D-01 + ANorm= 0.1031549889D+01 + E2 = -0.2246643396D+00 EUMP2 = -0.32394062438762D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.32371596005D+03 E(PMP2)= -0.32394062439D+03 + Leave Link 804 at Mon Apr 1 19:22:01 2019, MaxMem= 13421772800 cpu: 350.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 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=185434308. + 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= 18145 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= 234 + NAB= 81 NAA= 36 NBB= 36. + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + MP4(R+Q)= 0.22251601D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.7277769D-02 conv= 1.00D-05. + RLE energy= -0.2241608369 + E3= -0.17205264D-02 EROMP3= -0.32394234491D+03 + E4(SDQ)= -0.66130727D-02 ROMP4(SDQ)= -0.32394895799D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.22415971 E(Corr)= -323.94011975 + NORM(A)= 0.10295957D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.3042609D-01 conv= 1.00D-05. + RLE energy= -0.2244457035 + DE(Corr)= -0.22535958 E(CORR)= -323.94131963 Delta=-1.20D-03 + NORM(A)= 0.10310617D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.9521783D-01 conv= 1.00D-05. + RLE energy= -0.2272287809 + DE(Corr)= -0.22653593 E(CORR)= -323.94249598 Delta=-1.18D-03 + NORM(A)= 0.10352640D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.5238846D-01 conv= 1.00D-05. + RLE energy= -0.2361093882 + DE(Corr)= -0.22805915 E(CORR)= -323.94401920 Delta=-1.52D-03 + NORM(A)= 0.10651166D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 6.7698814D-02 conv= 1.00D-05. + RLE energy= -0.2329313044 + DE(Corr)= -0.23576766 E(CORR)= -323.95172771 Delta=-7.71D-03 + NORM(A)= 0.10530775D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.4583582D-02 conv= 1.00D-05. + RLE energy= -0.2335648928 + DE(Corr)= -0.23303731 E(CORR)= -323.94899736 Delta= 2.73D-03 + NORM(A)= 0.10556811D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 8.5840496D-04 conv= 1.00D-05. + RLE energy= -0.2335656525 + DE(Corr)= -0.23356431 E(CORR)= -323.94952436 Delta=-5.27D-04 + NORM(A)= 0.10557331D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.5076198D-04 conv= 1.00D-05. + RLE energy= -0.2335620605 + DE(Corr)= -0.23356782 E(CORR)= -323.94952787 Delta=-3.50D-06 + NORM(A)= 0.10557099D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.3252693D-04 conv= 1.00D-05. + RLE energy= -0.2335656579 + DE(Corr)= -0.23356360 E(CORR)= -323.94952364 Delta= 4.22D-06 + NORM(A)= 0.10557241D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.2480713D-05 conv= 1.00D-05. + RLE energy= -0.2335656497 + DE(Corr)= -0.23356547 E(CORR)= -323.94952552 Delta=-1.88D-06 + NORM(A)= 0.10557252D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.6702570D-05 conv= 1.00D-05. + RLE energy= -0.2335657662 + DE(Corr)= -0.23356561 E(CORR)= -323.94952566 Delta=-1.41D-07 + NORM(A)= 0.10557257D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 7.4484164D-06 conv= 1.00D-05. + RLE energy= -0.2335656634 + DE(Corr)= -0.23356569 E(CORR)= -323.94952574 Delta=-7.48D-08 + NORM(A)= 0.10557255D+01 + CI/CC converged in 12 iterations to DelEn=-7.48D-08 Conv= 1.00D-07 ErrA1= 7.45D-06 Conv= 1.00D-05 + Largest amplitude= 8.47D-02 + Time for triples= 129440.05 seconds. + T4(CCSD)= -0.46751763D-02 + T5(CCSD)= 0.58911743D-03 + CCSD(T)= -0.32395361179D+03 + Discarding MO integrals. + Leave Link 913 at Mon Apr 1 20:58:09 2019, MaxMem= 13421772800 cpu: 132927.6 + (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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) + (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (DLTG) + (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) + (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) + (DLTG) (DLTG) (PIU) (PIU) (PHIU) (PHIU) (DLTU) + (DLTU) (SGU) (SGG) (DLTG) (DLTG) (PHIG) (PHIG) + (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) + (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) + (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (PHIU) (PHIU) (?A) (?A) (SGG) + (DLTG) (DLTG) (?B) (?B) (SGU) (PHIU) (PHIU) (PIU) + (PIU) (PHIG) (PHIG) (DLTG) (DLTG) (PHIG) (PHIG) + (DLTU) (DLTU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) + (DLTU) (DLTU) (?A) (?A) (SGU) (?C) (?C) (PHIU) + (PHIU) (?D) (?D) (SGG) (PIG) (PIG) (?B) (?B) (PIU) + (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) + (DLTG) (DLTG) (SGU) (SGG) (PHIG) (PHIG) (PIG) + (PIG) (PIU) (PIU) (DLTU) (DLTU) (SGU) (SGG) (SGU) + (PHIU) (PHIU) (DLTG) (DLTG) (PHIG) (PHIG) (PIG) + (PIG) (SGU) (SGG) (PIU) (PIU) (PIU) (PIU) (DLTU) + (DLTU) (?A) (?A) (PHIU) (PHIU) (?B) (?B) (SGG) + (PHIG) (PHIG) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) + (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) + (SGG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -40.46529 -40.46529 -2.78479 -2.78465 -1.50702 + Alpha occ. eigenvalues -- -1.50560 -1.50560 -1.50526 -1.50526 -1.50478 + Alpha occ. eigenvalues -- -0.16741 + Alpha virt. eigenvalues -- 0.00196 0.01964 0.01964 0.02438 0.03527 + Alpha virt. eigenvalues -- 0.03609 0.03609 0.05107 0.07145 0.07145 + Alpha virt. eigenvalues -- 0.08250 0.08509 0.10363 0.10363 0.11517 + Alpha virt. eigenvalues -- 0.11694 0.11694 0.14244 0.14244 0.15263 + Alpha virt. eigenvalues -- 0.15263 0.17395 0.19845 0.19845 0.19913 + Alpha virt. eigenvalues -- 0.21869 0.23816 0.23816 0.24335 0.26412 + Alpha virt. eigenvalues -- 0.26412 0.26507 0.32166 0.32166 0.32953 + Alpha virt. eigenvalues -- 0.32953 0.36090 0.36090 0.36574 0.36574 + Alpha virt. eigenvalues -- 0.37253 0.38432 0.38725 0.38725 0.41922 + Alpha virt. eigenvalues -- 0.41922 0.43803 0.43803 0.47990 0.47990 + Alpha virt. eigenvalues -- 0.48798 0.49783 0.50026 0.50026 0.58108 + Alpha virt. eigenvalues -- 0.58108 0.61398 0.70889 0.70889 0.71553 + Alpha virt. eigenvalues -- 0.72894 0.72894 0.73555 0.73555 0.74946 + Alpha virt. eigenvalues -- 0.74946 0.75144 0.76467 0.76467 0.81528 + Alpha virt. eigenvalues -- 0.82034 0.82034 0.82223 0.82223 0.84222 + Alpha virt. eigenvalues -- 0.84222 0.86481 0.87829 0.87829 0.89512 + Alpha virt. eigenvalues -- 0.89512 0.92964 0.97576 0.97576 0.98413 + Alpha virt. eigenvalues -- 0.98413 0.98574 0.98574 0.99294 0.99294 + Alpha virt. eigenvalues -- 1.01733 1.01733 1.06607 1.06607 1.09989 + Alpha virt. eigenvalues -- 1.12757 1.13670 1.13670 1.13739 1.13739 + Alpha virt. eigenvalues -- 1.15362 1.15362 1.20147 1.20147 1.23775 + Alpha virt. eigenvalues -- 1.24167 1.24167 1.28878 1.28878 1.29037 + Alpha virt. eigenvalues -- 1.29037 1.35020 1.37036 1.37036 1.39754 + Alpha virt. eigenvalues -- 1.39754 1.40504 1.40504 1.44260 1.44260 + Alpha virt. eigenvalues -- 1.45904 1.45904 1.46236 1.46236 1.48506 + Alpha virt. eigenvalues -- 1.48506 1.48723 1.51136 1.59495 1.59495 + Alpha virt. eigenvalues -- 1.60443 1.60443 1.63384 1.63384 1.78206 + Alpha virt. eigenvalues -- 1.78206 1.79887 1.97093 2.12539 2.25186 + Alpha virt. eigenvalues -- 2.25186 2.26979 2.26979 2.28558 2.28558 + Alpha virt. eigenvalues -- 2.32633 2.32633 2.34135 2.38462 2.40563 + Alpha virt. eigenvalues -- 2.40563 2.43503 2.43503 2.45210 2.45210 + Alpha virt. eigenvalues -- 2.49970 2.49970 2.50338 2.50338 2.52492 + Alpha virt. eigenvalues -- 2.52492 2.53464 2.60150 2.60150 2.60313 + Alpha virt. eigenvalues -- 2.60313 2.72677 2.75069 2.75069 2.81747 + Alpha virt. eigenvalues -- 2.81747 2.87950 2.92367 2.92367 3.06672 + Alpha virt. eigenvalues -- 3.06672 3.72659 14.95879 17.16687 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -40.46529 -40.46529 -2.78479 -2.78465 -1.50702 + 1 1 Na 1S 0.70684 0.70684 0.17321 0.17325 0.00104 + 2 2S -0.00085 -0.00086 -0.21648 -0.21646 -0.00125 + 3 3S -0.00136 -0.00139 0.42891 0.42917 0.00425 + 4 4S -0.00015 -0.00019 -0.11559 -0.11525 0.00279 + 5 5S 0.00006 -0.00010 -0.00270 -0.00410 0.00120 + 6 6S 0.00029 0.00012 0.00163 0.00530 -0.00116 + 7 7S -0.00017 -0.00003 -0.00043 -0.00223 0.00016 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00009 0.00008 -0.00241 -0.00244 0.64642 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00027 0.00024 0.00382 0.00425 -0.10164 + 14 10PX 0.00000 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(SGU)--V 0.613977 1.120945 + 69 (PIU)--V 0.708890 0.796737 + 70 (PIU)--V 0.708890 0.796737 + 71 (SGG)--V 0.715525 0.988246 + 72 (PIG)--V 0.728937 1.180265 + 73 (PIG)--V 0.728937 1.180265 + 74 (DLTG)--V 0.735548 0.819554 + 75 (DLTG)--V 0.735548 0.819554 + 76 (PIU)--V 0.749460 1.295716 + 77 (PIU)--V 0.749460 1.295716 + 78 (SGU)--V 0.751444 1.269752 + 79 (DLTU)--V 0.764667 0.856004 + 80 (DLTU)--V 0.764667 0.856004 + 81 (SGG)--V 0.815278 1.441604 + 82 (PIG)--V 0.820345 0.945082 + 83 (PIG)--V 0.820345 0.945082 + 84 (PHIU)--V 0.822227 0.856497 + 85 (PHIU)--V 0.822227 0.856497 + 86 V 0.842219 0.871093 + 87 V 0.842219 0.871093 + 88 (SGG)--V 0.864806 1.109368 + 89 (DLTG)--V 0.878293 0.927763 + 90 (DLTG)--V 0.878293 0.927763 + 91 V 0.895125 0.929247 + 92 V 0.895125 0.929247 + 93 (SGU)--V 0.929642 1.142364 + 94 (PHIU)--V 0.975764 1.041051 + 95 (PHIU)--V 0.975764 1.041051 + 96 (PIU)--V 0.984129 1.079089 + 97 (PIU)--V 0.984129 1.079089 + 98 (PHIG)--V 0.985735 1.025997 + 99 (PHIG)--V 0.985735 1.025997 + 100 (DLTG)--V 0.992936 1.058774 + 101 (DLTG)--V 0.992936 1.058774 + 102 (PHIG)--V 1.017333 1.086517 + 103 (PHIG)--V 1.017333 1.086517 + 104 (DLTU)--V 1.066068 1.139669 + 105 (DLTU)--V 1.066068 1.139669 + 106 (SGG)--V 1.099892 1.204567 + 107 (SGU)--V 1.127571 1.198480 + 108 (PIU)--V 1.136701 1.216844 + 109 (PIU)--V 1.136701 1.216844 + 110 (PIG)--V 1.137387 1.214336 + 111 (PIG)--V 1.137387 1.214336 + 112 (DLTU)--V 1.153621 1.201037 + 113 (DLTU)--V 1.153621 1.201037 + 114 V 1.201473 1.237632 + 115 V 1.201473 1.237632 + 116 (SGU)--V 1.237754 1.920548 + 117 V 1.241674 1.275675 + 118 V 1.241674 1.275675 + 119 (PHIU)--V 1.288781 1.330795 + 120 (PHIU)--V 1.288781 1.330795 + 121 V 1.290369 1.326295 + 122 V 1.290369 1.326295 + 123 (SGG)--V 1.350204 1.903360 + 124 (PIG)--V 1.370363 1.500903 + 125 (PIG)--V 1.370363 1.500903 + 126 V 1.397545 1.436157 + 127 V 1.397545 1.436157 + 128 (PIU)--V 1.405043 1.634171 + 129 (PIU)--V 1.405043 1.634171 + 130 (DLTG)--V 1.442601 1.719580 + 131 (DLTG)--V 1.442601 1.719580 + 132 (DLTU)--V 1.459043 1.729752 + 133 (DLTU)--V 1.459043 1.729752 + 134 (PIG)--V 1.462359 1.886907 + 135 (PIG)--V 1.462359 1.886907 + 136 (DLTG)--V 1.485060 1.550554 + 137 (DLTG)--V 1.485060 1.550554 + 138 (SGU)--V 1.487225 1.840639 + 139 (SGG)--V 1.511360 1.993416 + 140 (PHIG)--V 1.594952 1.639892 + 141 (PHIG)--V 1.594952 1.639892 + 142 (PIG)--V 1.604431 2.116503 + 143 (PIG)--V 1.604431 2.116503 + 144 (PIU)--V 1.633843 1.877340 + 145 (PIU)--V 1.633843 1.877340 + 146 (DLTU)--V 1.782062 1.877954 + 147 (DLTU)--V 1.782062 1.877954 + 148 (SGU)--V 1.798869 2.114796 + 149 (SGG)--V 1.970930 4.005419 + 150 (SGU)--V 2.125392 6.112311 + 151 (PHIU)--V 2.251856 2.507033 + 152 (PHIU)--V 2.251856 2.507033 + 153 (DLTG)--V 2.269794 2.527292 + 154 (DLTG)--V 2.269794 2.527292 + 155 (PHIG)--V 2.285579 2.540642 + 156 (PHIG)--V 2.285579 2.540642 + 157 (PIG)--V 2.326332 3.246857 + 158 (PIG)--V 2.326332 3.246857 + 159 (SGU)--V 2.341351 2.707372 + 160 (SGG)--V 2.384621 4.174752 + 161 (PIU)--V 2.405630 4.105317 + 162 (PIU)--V 2.405630 4.105317 + 163 (PIU)--V 2.435034 4.809675 + 164 (PIU)--V 2.435034 4.809675 + 165 (DLTU)--V 2.452105 2.694657 + 166 (DLTU)--V 2.452105 2.694657 + 167 V 2.499697 2.675031 + 168 V 2.499697 2.675031 + 169 (PHIU)--V 2.503385 2.678781 + 170 (PHIU)--V 2.503385 2.678781 + 171 V 2.524915 2.701019 + 172 V 2.524915 2.701019 + 173 (SGG)--V 2.534642 3.286226 + 174 (PHIG)--V 2.601497 2.779431 + 175 (PHIG)--V 2.601497 2.779431 + 176 (DLTG)--V 2.603127 2.779715 + 177 (DLTG)--V 2.603127 2.779715 + 178 (SGG)--V 2.726774 6.640189 + 179 (DLTU)--V 2.750688 2.935098 + 180 (DLTU)--V 2.750688 2.935098 + 181 (PIG)--V 2.817471 3.286001 + 182 (PIG)--V 2.817471 3.286001 + 183 (SGU)--V 2.879498 3.228049 + 184 (PIU)--V 2.923669 4.090440 + 185 (PIU)--V 2.923669 4.090440 + 186 (PIG)--V 3.066722 6.887649 + 187 (PIG)--V 3.066722 6.887649 + 188 (SGU)--V 3.726588 9.499951 + 189 (SGG)--V 14.958792 21.854408 + 190 (SGU)--V 17.166866 25.644655 + Total kinetic energy from orbitals= 3.237414541941D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.00000 0.00000 0.00000 0.00000 + 2 Na(23) 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 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 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 Na(23) 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 Na(23) 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 Mon Apr 1 20:58:09 2019, MaxMem= 13421772800 cpu: 16.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC1\CC-pV5Z\Na2\LOOS\01-Apr-2019\0\\ + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint\\G2\\0,1 + \Na\Na,1,3.0149584\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.71596 + \MP2=-323.9406244\MP3=-323.9423449\PUHF=-323.71596\PMP2-0=-323.9406244 + \MP4SDQ=-323.948958\CCSD=-323.9495257\CCSD(T)=-323.9536118\RMSD=1.510e + -09\PG=D*H [C*(Na1.Na1)]\\@ + + + MANHOOD BEGINS BY TRYING TO SHAVE FACE, + AND ENDS BY TRYING TO SAVE FACE. + Job cpu time: 1 days 13 hours 8 minutes 30.5 seconds. + File lengths (MBytes): RWF= 879 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 20:58:10 2019. diff --git a/G09/Small_core/Molecules/v5z/Na2.xyz b/G09/Small_core/Molecules/v5z/Na2.xyz new file mode 100644 index 0000000..ff75052 --- /dev/null +++ b/G09/Small_core/Molecules/v5z/Na2.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Na,1,R + +R=3.0149584 diff --git a/G09/Small_core/Molecules/v5z/ccsdt_sc_v5z.template b/G09/Small_core/Molecules/v5z/ccsdt_sc_v5z.template new file mode 100644 index 0000000..1a521d0 --- /dev/null +++ b/G09/Small_core/Molecules/v5z/ccsdt_sc_v5z.template @@ -0,0 +1,6 @@ +%mem=100GB +%nproc=24 +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint + +G2 + diff --git a/G09/Small_core/Molecules/v5z/create_ezfio.sh b/G09/Small_core/Molecules/v5z/create_ezfio.sh new file mode 100755 index 0000000..4c045b2 --- /dev/null +++ b/G09/Small_core/Molecules/v5z/create_ezfio.sh @@ -0,0 +1,8 @@ +#! /bin/bash + +for OUT in $( ls *.out ); do + MOL=${OUT%.*} + qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out +done + + diff --git a/G09/Small_core/Molecules/v5z/create_input.sh b/G09/Small_core/Molecules/v5z/create_input.sh new file mode 100755 index 0000000..acd5a32 --- /dev/null +++ b/G09/Small_core/Molecules/v5z/create_input.sh @@ -0,0 +1,17 @@ +#! /bin/bash + +if [ $# != 1 ] +then + echo "Please provide template file" +fi + +if [ $# = 1 ] +then + + for XYZ in $( ls *.xyz ); do + MOL=${XYZ%.*} + cat $1 ${MOL}.xyz > ${MOL}.inp + done + +fi + diff --git a/G09/Small_core/Molecules/v5z/run_g09.sh b/G09/Small_core/Molecules/v5z/run_g09.sh new file mode 100755 index 0000000..5935b37 --- /dev/null +++ b/G09/Small_core/Molecules/v5z/run_g09.sh @@ -0,0 +1,10 @@ +#! /bin/bash +#SBATCH -p xeonv3 -c 24 -n 1 -N 1 + +module load g09/d01 + +for INP in $( ls *.inp ); do + MOL=${INP%.*} + g09 ${MOL}.inp ${MOL}.out +done + diff --git a/G09/Small_core/Molecules/v5z/slurm-42503.out b/G09/Small_core/Molecules/v5z/slurm-42503.out new file mode 100644 index 0000000..e69de29