Entering Gaussian System, Link 0=g09 Input=H3COH.inp Output=H3COH.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-47200.inp" -scrdir="/mnt/beegfs/tmpdir/42176/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 47201. 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 30-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVQZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,11=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 Sat Mar 30 07:45:54 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 AB H 1 AH3 2 H3AB H 2 BH9 1 H9BA 3 180. 0 X 1 1. 2 BAH12 3 180. 0 H 1 AH1 5 H1AH2 2 90. 0 H 1 AH1 5 H1AH2 2 -90. 0 Variables: AB 1.41527 AH1 1.10037 AH3 1.09348 BH9 0.96129 H1AH2 54.13726 BAH12 131.3151 H3AB 106.94071 H9BA 107.85114 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 16 1 1 1 1 AtmWgt= 12.0000000 15.9949146 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 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Sat Mar 30 07:45:55 2019, MaxMem= 33554432 cpu: 0.1 (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 8 0 0.000000 0.000000 1.415268 3 1 0 1.046033 0.000000 -0.318621 4 1 0 -0.915011 0.000000 1.709947 5 1 0 -0.484190 -0.891768 -0.425597 6 1 0 -0.484190 0.891768 -0.425597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415268 0.000000 3 H 1.093482 2.024983 0.000000 4 H 1.939372 0.961292 2.821486 0.000000 5 H 1.100374 2.102017 1.774338 2.354019 0.000000 6 H 1.100374 2.102017 1.774338 2.354019 1.783537 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046520 0.659015 0.000000 2 8 0 -0.046520 -0.756253 0.000000 3 1 0 -1.092552 0.977636 0.000000 4 1 0 0.868491 -1.050932 0.000000 5 1 0 0.437670 1.084612 0.891768 6 1 0 0.437670 1.084612 -0.891768 --------------------------------------------------------------------- Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672 Leave Link 202 at Sat Mar 30 07:45:55 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 114 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 8 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000 0.3398000000D+05 0.1468124114D-03 0.5089000000D+04 0.1116460016D-02 0.1157000000D+04 0.5890887108D-02 0.3266000000D+03 0.2421725547D-01 0.1061000000D+03 0.8317163879D-01 0.3811000000D+02 0.2205684777D+00 0.1475000000D+02 0.4287314969D+00 0.6035000000D+01 0.3643614225D+00 Atom C1 Shell 2 S 7 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000 0.5089000000D+04 -0.1002265364D-04 0.3266000000D+03 -0.4365894368D-03 0.1061000000D+03 -0.1932312730D-02 0.3811000000D+02 -0.2148394772D-01 0.1475000000D+02 -0.9030916566D-01 0.6035000000D+01 -0.4187915117D+00 0.2530000000D+01 -0.5318019058D+00 Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000 0.7355000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 -0.087909850439 1.245358447892 0.000000000000 0.2905000000D+00 0.1000000000D+01 Atom C1 Shell 5 S 1 bf 5 - 5 -0.087909850439 1.245358447892 0.000000000000 0.1111000000D+00 0.1000000000D+01 Atom C1 Shell 6 P 3 bf 6 - 8 -0.087909850439 1.245358447892 0.000000000000 0.3451000000D+02 0.3168785521D-01 0.7915000000D+01 0.2128943073D+00 0.2368000000D+01 0.8395867520D+00 Atom C1 Shell 7 P 1 bf 9 - 11 -0.087909850439 1.245358447892 0.000000000000 0.8132000000D+00 0.1000000000D+01 Atom C1 Shell 8 P 1 bf 12 - 14 -0.087909850439 1.245358447892 0.000000000000 0.2890000000D+00 0.1000000000D+01 Atom C1 Shell 9 P 1 bf 15 - 17 -0.087909850439 1.245358447892 0.000000000000 0.1007000000D+00 0.1000000000D+01 Atom C1 Shell 10 D 1 bf 18 - 22 -0.087909850439 1.245358447892 0.000000000000 0.1848000000D+01 0.1000000000D+01 Atom C1 Shell 11 D 1 bf 23 - 27 -0.087909850439 1.245358447892 0.000000000000 0.6490000000D+00 0.1000000000D+01 Atom C1 Shell 12 D 1 bf 28 - 32 -0.087909850439 1.245358447892 0.000000000000 0.2280000000D+00 0.1000000000D+01 Atom C1 Shell 13 F 1 bf 33 - 39 -0.087909850439 1.245358447892 0.000000000000 0.1419000000D+01 0.1000000000D+01 Atom C1 Shell 14 F 1 bf 40 - 46 -0.087909850439 1.245358447892 0.000000000000 0.4850000000D+00 0.1000000000D+01 Atom C1 Shell 15 G 1 bf 47 - 55 -0.087909850439 1.245358447892 0.000000000000 0.1011000000D+01 0.1000000000D+01 Atom O2 Shell 16 S 8 bf 56 - 56 -0.087909850439 -1.429110438950 0.000000000000 0.6142000000D+05 0.1555184099D-03 0.9199000000D+04 0.1184405834D-02 0.2091000000D+04 0.6248769097D-02 0.5909000000D+03 0.2559127665D-01 0.1923000000D+03 0.8775669353D-01 0.6932000000D+02 0.2307291002D+00 0.2697000000D+02 0.4428043050D+00 0.1110000000D+02 0.3336804620D+00 Atom O2 Shell 17 S 7 bf 57 - 57 -0.087909850439 -1.429110438950 0.000000000000 0.9199000000D+04 -0.7858278867D-05 0.5909000000D+03 -0.4745929019D-03 0.1923000000D+03 -0.2159162994D-02 0.6932000000D+02 -0.2375420471D-01 0.2697000000D+02 -0.1019215293D+00 0.1110000000D+02 -0.4532285868D+00 0.4682000000D+01 -0.4847930118D+00 Atom O2 Shell 18 S 1 bf 58 - 58 -0.087909850439 -1.429110438950 0.000000000000 0.1428000000D+01 0.1000000000D+01 Atom O2 Shell 19 S 1 bf 59 - 59 -0.087909850439 -1.429110438950 0.000000000000 0.5547000000D+00 0.1000000000D+01 Atom O2 Shell 20 S 1 bf 60 - 60 -0.087909850439 -1.429110438950 0.000000000000 0.2067000000D+00 0.1000000000D+01 Atom O2 Shell 21 P 3 bf 61 - 63 -0.087909850439 -1.429110438950 0.000000000000 0.6342000000D+02 0.3132750252D-01 0.1466000000D+02 0.2166542485D+00 0.4459000000D+01 0.8352428422D+00 Atom O2 Shell 22 P 1 bf 64 - 66 -0.087909850439 -1.429110438950 0.000000000000 0.1531000000D+01 0.1000000000D+01 Atom O2 Shell 23 P 1 bf 67 - 69 -0.087909850439 -1.429110438950 0.000000000000 0.5302000000D+00 0.1000000000D+01 Atom O2 Shell 24 P 1 bf 70 - 72 -0.087909850439 -1.429110438950 0.000000000000 0.1750000000D+00 0.1000000000D+01 Atom O2 Shell 25 D 1 bf 73 - 77 -0.087909850439 -1.429110438950 0.000000000000 0.3775000000D+01 0.1000000000D+01 Atom O2 Shell 26 D 1 bf 78 - 82 -0.087909850439 -1.429110438950 0.000000000000 0.1300000000D+01 0.1000000000D+01 Atom O2 Shell 27 D 1 bf 83 - 87 -0.087909850439 -1.429110438950 0.000000000000 0.4440000000D+00 0.1000000000D+01 Atom O2 Shell 28 F 1 bf 88 - 94 -0.087909850439 -1.429110438950 0.000000000000 0.2666000000D+01 0.1000000000D+01 Atom O2 Shell 29 F 1 bf 95 - 101 -0.087909850439 -1.429110438950 0.000000000000 0.8590000000D+00 0.1000000000D+01 Atom O2 Shell 30 G 1 bf 102 - 110 -0.087909850439 -1.429110438950 0.000000000000 0.1846000000D+01 0.1000000000D+01 Atom H3 Shell 31 S 3 bf 111 - 111 -2.064624975089 1.847465053989 0.000000000000 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H3 Shell 32 S 1 bf 112 - 112 -2.064624975089 1.847465053989 0.000000000000 0.7977000000D+00 0.1000000000D+01 Atom H3 Shell 33 S 1 bf 113 - 113 -2.064624975089 1.847465053989 0.000000000000 0.2581000000D+00 0.1000000000D+01 Atom H3 Shell 34 S 1 bf 114 - 114 -2.064624975089 1.847465053989 0.000000000000 0.8989000000D-01 0.1000000000D+01 Atom H3 Shell 35 P 1 bf 115 - 117 -2.064624975089 1.847465053989 0.000000000000 0.2292000000D+01 0.1000000000D+01 Atom H3 Shell 36 P 1 bf 118 - 120 -2.064624975089 1.847465053989 0.000000000000 0.8380000000D+00 0.1000000000D+01 Atom H3 Shell 37 P 1 bf 121 - 123 -2.064624975089 1.847465053989 0.000000000000 0.2920000000D+00 0.1000000000D+01 Atom H3 Shell 38 D 1 bf 124 - 128 -2.064624975089 1.847465053989 0.000000000000 0.2062000000D+01 0.1000000000D+01 Atom H3 Shell 39 D 1 bf 129 - 133 -2.064624975089 1.847465053989 0.000000000000 0.6620000000D+00 0.1000000000D+01 Atom H3 Shell 40 F 1 bf 134 - 140 -2.064624975089 1.847465053989 0.000000000000 0.1397000000D+01 0.1000000000D+01 Atom H4 Shell 41 S 3 bf 141 - 141 1.641210976726 -1.985973206028 0.000000000000 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H4 Shell 42 S 1 bf 142 - 142 1.641210976726 -1.985973206028 0.000000000000 0.7977000000D+00 0.1000000000D+01 Atom H4 Shell 43 S 1 bf 143 - 143 1.641210976726 -1.985973206028 0.000000000000 0.2581000000D+00 0.1000000000D+01 Atom H4 Shell 44 S 1 bf 144 - 144 1.641210976726 -1.985973206028 0.000000000000 0.8989000000D-01 0.1000000000D+01 Atom H4 Shell 45 P 1 bf 145 - 147 1.641210976726 -1.985973206028 0.000000000000 0.2292000000D+01 0.1000000000D+01 Atom H4 Shell 46 P 1 bf 148 - 150 1.641210976726 -1.985973206028 0.000000000000 0.8380000000D+00 0.1000000000D+01 Atom H4 Shell 47 P 1 bf 151 - 153 1.641210976726 -1.985973206028 0.000000000000 0.2920000000D+00 0.1000000000D+01 Atom H4 Shell 48 D 1 bf 154 - 158 1.641210976726 -1.985973206028 0.000000000000 0.2062000000D+01 0.1000000000D+01 Atom H4 Shell 49 D 1 bf 159 - 163 1.641210976726 -1.985973206028 0.000000000000 0.6620000000D+00 0.1000000000D+01 Atom H4 Shell 50 F 1 bf 164 - 170 1.641210976726 -1.985973206028 0.000000000000 0.1397000000D+01 0.1000000000D+01 Atom H5 Shell 51 S 3 bf 171 - 171 0.827075952253 2.049620488145 1.685197975052 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H5 Shell 52 S 1 bf 172 - 172 0.827075952253 2.049620488145 1.685197975052 0.7977000000D+00 0.1000000000D+01 Atom H5 Shell 53 S 1 bf 173 - 173 0.827075952253 2.049620488145 1.685197975052 0.2581000000D+00 0.1000000000D+01 Atom H5 Shell 54 S 1 bf 174 - 174 0.827075952253 2.049620488145 1.685197975052 0.8989000000D-01 0.1000000000D+01 Atom H5 Shell 55 P 1 bf 175 - 177 0.827075952253 2.049620488145 1.685197975052 0.2292000000D+01 0.1000000000D+01 Atom H5 Shell 56 P 1 bf 178 - 180 0.827075952253 2.049620488145 1.685197975052 0.8380000000D+00 0.1000000000D+01 Atom H5 Shell 57 P 1 bf 181 - 183 0.827075952253 2.049620488145 1.685197975052 0.2920000000D+00 0.1000000000D+01 Atom H5 Shell 58 D 1 bf 184 - 188 0.827075952253 2.049620488145 1.685197975052 0.2062000000D+01 0.1000000000D+01 Atom H5 Shell 59 D 1 bf 189 - 193 0.827075952253 2.049620488145 1.685197975052 0.6620000000D+00 0.1000000000D+01 Atom H5 Shell 60 F 1 bf 194 - 200 0.827075952253 2.049620488145 1.685197975052 0.1397000000D+01 0.1000000000D+01 Atom H6 Shell 61 S 3 bf 201 - 201 0.827075952253 2.049620488145 -1.685197975052 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H6 Shell 62 S 1 bf 202 - 202 0.827075952253 2.049620488145 -1.685197975052 0.7977000000D+00 0.1000000000D+01 Atom H6 Shell 63 S 1 bf 203 - 203 0.827075952253 2.049620488145 -1.685197975052 0.2581000000D+00 0.1000000000D+01 Atom H6 Shell 64 S 1 bf 204 - 204 0.827075952253 2.049620488145 -1.685197975052 0.8989000000D-01 0.1000000000D+01 Atom H6 Shell 65 P 1 bf 205 - 207 0.827075952253 2.049620488145 -1.685197975052 0.2292000000D+01 0.1000000000D+01 Atom H6 Shell 66 P 1 bf 208 - 210 0.827075952253 2.049620488145 -1.685197975052 0.8380000000D+00 0.1000000000D+01 Atom H6 Shell 67 P 1 bf 211 - 213 0.827075952253 2.049620488145 -1.685197975052 0.2920000000D+00 0.1000000000D+01 Atom H6 Shell 68 D 1 bf 214 - 218 0.827075952253 2.049620488145 -1.685197975052 0.2062000000D+01 0.1000000000D+01 Atom H6 Shell 69 D 1 bf 219 - 223 0.827075952253 2.049620488145 -1.685197975052 0.6620000000D+00 0.1000000000D+01 Atom H6 Shell 70 F 1 bf 224 - 230 0.827075952253 2.049620488145 -1.685197975052 0.1397000000D+01 0.1000000000D+01 There are 175 symmetry adapted cartesian basis functions of A' symmetry. There are 105 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 90 symmetry adapted basis functions of A" symmetry. 230 basis functions, 326 primitive gaussians, 280 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3119179814 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Sat Mar 30 07:45:55 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 230 RedAO= T EigKep= 2.17D-04 NBF= 140 90 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 140 90 Leave Link 302 at Sat Mar 30 07:45:55 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 30 07:45:55 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 8.99D-02 ExpMax= 6.14D+04 ExpMxC= 5.91D+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= -115.277161548530 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Leave Link 401 at Sat Mar 30 07:45:56 2019, MaxMem= 33554432 cpu: 0.5 (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. IVT= 257726 IEndB= 257726 NGot= 33554432 MDV= 33392027 LenX= 33392027 LenY= 33313186 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 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. E= -114.973691986799 DIIS: error= 3.06D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -114.973691986799 IErMin= 1 ErrMin= 3.06D-02 ErrMax= 3.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-01 BMatP= 2.79D-01 IDIUse=3 WtCom= 6.94D-01 WtEn= 3.06D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.546 Goal= None Shift= 0.000 GapD= 0.546 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.26D-03 MaxDP=5.89D-02 OVMax= 1.03D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.26D-03 CP: 9.85D-01 E= -115.072462236721 Delta-E= -0.098770249923 Rises=F Damp=F DIIS: error= 1.76D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -115.072462236721 IErMin= 2 ErrMin= 1.76D-02 ErrMax= 1.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-02 BMatP= 2.79D-01 IDIUse=3 WtCom= 8.24D-01 WtEn= 1.76D-01 Coeff-Com: 0.204D+00 0.796D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.168D+00 0.832D+00 Gap= 0.597 Goal= None Shift= 0.000 RMSDP=6.27D-04 MaxDP=2.53D-02 DE=-9.88D-02 OVMax= 4.66D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.25D-04 CP: 9.95D-01 5.76D-01 E= -115.095553397347 Delta-E= -0.023091160626 Rises=F Damp=F DIIS: error= 4.92D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -115.095553397347 IErMin= 3 ErrMin= 4.92D-03 ErrMax= 4.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-03 BMatP= 3.79D-02 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.92D-02 Coeff-Com: -0.183D-01 0.227D+00 0.791D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.174D-01 0.216D+00 0.801D+00 Gap= 0.562 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=5.92D-03 DE=-2.31D-02 OVMax= 1.32D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 6.30D-05 CP: 9.94D-01 6.65D-01 8.86D-01 E= -115.098302578490 Delta-E= -0.002749181143 Rises=F Damp=F DIIS: error= 7.72D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -115.098302578490 IErMin= 4 ErrMin= 7.72D-04 ErrMax= 7.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 4.42D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.72D-03 Coeff-Com: -0.752D-02 0.320D-01 0.189D+00 0.787D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.746D-02 0.318D-01 0.187D+00 0.788D+00 Gap= 0.561 Goal= None Shift= 0.000 RMSDP=2.67D-05 MaxDP=9.29D-04 DE=-2.75D-03 OVMax= 2.77D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.97D-05 CP: 9.94D-01 6.62D-01 9.40D-01 9.54D-01 E= -115.098388766956 Delta-E= -0.000086188466 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -115.098388766956 IErMin= 5 ErrMin= 2.26D-04 ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-06 BMatP= 1.01D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 Coeff-Com: 0.124D-02-0.180D-01-0.622D-01 0.229D-01 0.106D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.124D-02-0.179D-01-0.620D-01 0.228D-01 0.106D+01 Gap= 0.561 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=5.09D-04 DE=-8.62D-05 OVMax= 8.87D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 3.45D-06 CP: 9.95D-01 6.61D-01 9.59D-01 1.08D+00 1.27D+00 E= -115.098397477280 Delta-E= -0.000008710323 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -115.098397477280 IErMin= 6 ErrMin= 4.63D-05 ErrMax= 4.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 5.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-03-0.200D-02-0.935D-02-0.479D-01-0.815D-01 0.114D+01 Coeff: 0.436D-03-0.200D-02-0.935D-02-0.479D-01-0.815D-01 0.114D+01 Gap= 0.562 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=1.52D-04 DE=-8.71D-06 OVMax= 3.16D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -115.098398124537 Delta-E= -0.000000647257 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -115.098398124537 IErMin= 1 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.562 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=1.52D-04 DE=-6.47D-07 OVMax= 6.02D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.19D-07 CP: 1.00D+00 E= -115.098398148052 Delta-E= -0.000000023515 Rises=F Damp=F DIIS: error= 5.01D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -115.098398148052 IErMin= 2 ErrMin= 5.01D-06 ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D+00 0.132D+01 Coeff: -0.319D+00 0.132D+01 Gap= 0.562 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=1.22D-05 DE=-2.35D-08 OVMax= 3.95D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.38D+00 E= -115.098398153323 Delta-E= -0.000000005271 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -115.098398153323 IErMin= 3 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-10 BMatP= 2.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D+00 0.419D+00 0.834D+00 Coeff: -0.253D+00 0.419D+00 0.834D+00 Gap= 0.562 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=5.61D-06 DE=-5.27D-09 OVMax= 1.14D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.04D-08 CP: 1.00D+00 1.49D+00 1.32D+00 E= -115.098398153969 Delta-E= -0.000000000646 Rises=F Damp=F DIIS: error= 3.69D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -115.098398153969 IErMin= 4 ErrMin= 3.69D-07 ErrMax= 3.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 4.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-01-0.109D+00 0.385D-02 0.108D+01 Coeff: 0.275D-01-0.109D+00 0.385D-02 0.108D+01 Gap= 0.562 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=8.74D-07 DE=-6.46D-10 OVMax= 2.80D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.50D+00 1.43D+00 1.23D+00 E= -115.098398153993 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 8.43D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -115.098398153993 IErMin= 5 ErrMin= 8.43D-08 ErrMax= 8.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-13 BMatP= 1.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.594D-02-0.342D-02-0.236D-01-0.116D+00 0.114D+01 Coeff: 0.594D-02-0.342D-02-0.236D-01-0.116D+00 0.114D+01 Gap= 0.562 Goal= None Shift= 0.000 RMSDP=5.64D-09 MaxDP=1.98D-07 DE=-2.39D-11 OVMax= 4.30D-07 SCF Done: E(ROHF) = -115.098398154 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0013 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.149539517990D+02 PE=-3.518484189187D+02 EE= 8.148415098435D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Sat Mar 30 07:48:17 2019, MaxMem= 33554432 cpu: 140.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 8.99D-02 ExpMax= 6.14D+04 ExpMxC= 5.91D+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 1.80D-04 Largest core mixing into a valence orbital is 2.65D-05 Largest valence mixing into a core orbital is 1.80D-04 Largest core mixing into a valence orbital is 2.65D-05 Range of M.O.s used for correlation: 3 230 NBasis= 230 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 228 NOA= 7 NOB= 7 NVA= 221 NVB= 221 **** Warning!!: The largest alpha MO coefficient is 0.18189487D+02 **** Warning!!: The largest beta MO coefficient is 0.18189487D+02 Singles contribution to E2= -0.5277958235D-13 Leave Link 801 at Sat Mar 30 07:48:32 2019, MaxMem= 33554432 cpu: 14.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 31871467 LASXX= 20342525 LTotXX= 20342525 LenRXX= 40991519 LTotAB= 20648994 MaxLAS= 50438388 LenRXY= 0 NonZer= 61334044 LenScr= 93061120 LnRSAI= 50438388 LnScr1= 76677120 LExtra= 0 Total= 261168147 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 7. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 7 LenV= 31871467 LASXX= 20342525 LTotXX= 20342525 LenRXX= 39740982 LTotAB= 19398457 MaxLAS= 50438388 LenRXY= 0 NonZer= 60083507 LenScr= 91553792 LnRSAI= 50438388 LnScr1= 76677120 LExtra= 0 Total= 258410282 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 7. 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 = 0.1368682707D-01 E2= -0.5126032542D-01 alpha-beta T2 = 0.8809471355D-01 E2= -0.3571667580D+00 beta-beta T2 = 0.1368682707D-01 E2= -0.5126032542D-01 ANorm= 0.1056157359D+01 E2 = -0.4596874088D+00 EUMP2 = -0.11555808556282D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.11509839815D+03 E(PMP2)= -0.11555808556D+03 Leave Link 804 at Sat Mar 30 07:50:36 2019, MaxMem= 33554432 cpu: 117.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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. Would need an additional 497215588 words for in-memory AO integral storage. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 140 IRICut= 227 DoRegI=T DoRafI=T 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= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. MP4(R+Q)= 0.20515616D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 8.6933960D-02 conv= 1.00D-05. RLE energy= -0.4507688413 E3= -0.11420593D-01 EROMP3= -0.11556950616D+03 E4(SDQ)= -0.31252719D-02 ROMP4(SDQ)= -0.11557263143D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.45059239 E(Corr)= -115.54899054 NORM(A)= 0.10535021D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 4.3462678D-01 conv= 1.00D-05. RLE energy= -0.4529976322 DE(Corr)= -0.46172638 E(CORR)= -115.56012453 Delta=-1.11D-02 NORM(A)= 0.10542280D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 3.6055518D-01 conv= 1.00D-05. RLE energy= -0.4632061697 DE(Corr)= -0.46376853 E(CORR)= -115.56216668 Delta=-2.04D-03 NORM(A)= 0.10581526D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 2.0515617D-01 conv= 1.00D-05. RLE energy= -0.4765816787 DE(Corr)= -0.46803308 E(CORR)= -115.56643124 Delta=-4.26D-03 NORM(A)= 0.10655578D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 5.8422875D-02 conv= 1.00D-05. RLE energy= -0.4733302283 DE(Corr)= -0.47522772 E(CORR)= -115.57362588 Delta=-7.19D-03 NORM(A)= 0.10636781D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 7.9592998D-03 conv= 1.00D-05. RLE energy= -0.4736919938 DE(Corr)= -0.47349147 E(CORR)= -115.57188962 Delta= 1.74D-03 NORM(A)= 0.10639066D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 8.4876053D-04 conv= 1.00D-05. RLE energy= -0.4736869404 DE(Corr)= -0.47368689 E(CORR)= -115.57208504 Delta=-1.95D-04 NORM(A)= 0.10639090D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 3.6365524D-04 conv= 1.00D-05. RLE energy= -0.4736879649 DE(Corr)= -0.47368965 E(CORR)= -115.57208781 Delta=-2.77D-06 NORM(A)= 0.10639081D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 1.2537303D-04 conv= 1.00D-05. RLE energy= -0.4736879775 DE(Corr)= -0.47368744 E(CORR)= -115.57208560 Delta= 2.21D-06 NORM(A)= 0.10639083D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 5.4082140D-05 conv= 1.00D-05. RLE energy= -0.4736875561 DE(Corr)= -0.47368783 E(CORR)= -115.57208598 Delta=-3.87D-07 NORM(A)= 0.10639083D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 1.9911629D-05 conv= 1.00D-05. RLE energy= -0.4736877502 DE(Corr)= -0.47368773 E(CORR)= -115.57208589 Delta= 9.45D-08 NORM(A)= 0.10639084D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 5.3720318D-06 conv= 1.00D-05. RLE energy= -0.4736877770 DE(Corr)= -0.47368777 E(CORR)= -115.57208592 Delta=-3.55D-08 NORM(A)= 0.10639084D+01 CI/CC converged in 12 iterations to DelEn=-3.55D-08 Conv= 1.00D-07 ErrA1= 5.37D-06 Conv= 1.00D-05 Largest amplitude= 2.32D-02 Time for triples= 2064.14 seconds. T4(CCSD)= -0.17245646D-01 T5(CCSD)= 0.52351106D-03 CCSD(T)= -0.11558880806D+03 Discarding MO integrals. Leave Link 913 at Sat Mar 30 09:20:30 2019, MaxMem= 33554432 cpu: 3082.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55560 -11.27153 -1.35791 -0.92268 -0.69117 Alpha occ. eigenvalues -- -0.61819 -0.59321 -0.50243 -0.45036 Alpha virt. eigenvalues -- 0.11126 0.15016 0.18966 0.19336 0.23804 Alpha virt. eigenvalues -- 0.29295 0.30551 0.46076 0.46872 0.48434 Alpha virt. eigenvalues -- 0.49956 0.51319 0.53396 0.56831 0.57639 Alpha virt. eigenvalues -- 0.63519 0.67636 0.67773 0.69734 0.82019 Alpha virt. eigenvalues -- 0.85541 0.88864 0.89374 0.91608 0.96136 Alpha virt. eigenvalues -- 0.98644 0.99783 1.10123 1.10274 1.14171 Alpha virt. eigenvalues -- 1.16345 1.17268 1.17755 1.24262 1.44295 Alpha virt. eigenvalues -- 1.45083 1.49313 1.53585 1.56780 1.63952 Alpha virt. eigenvalues -- 1.70006 1.74645 1.85787 1.93114 1.93674 Alpha virt. eigenvalues -- 2.01232 2.03997 2.04809 2.07501 2.11295 Alpha virt. eigenvalues -- 2.17507 2.19147 2.24338 2.24816 2.33910 Alpha virt. eigenvalues -- 2.34748 2.37158 2.42764 2.43820 2.48144 Alpha virt. eigenvalues -- 2.49852 2.54475 2.59085 2.59942 2.63315 Alpha virt. eigenvalues -- 2.65187 2.67245 2.81159 2.82623 2.82677 Alpha virt. eigenvalues -- 2.87817 2.93794 2.97458 3.02736 3.08090 Alpha virt. eigenvalues -- 3.12239 3.16266 3.21838 3.27875 3.32211 Alpha virt. eigenvalues -- 3.38655 3.38691 3.47315 3.52278 3.53013 Alpha virt. eigenvalues -- 3.57238 3.66156 3.74658 3.77217 3.81040 Alpha virt. eigenvalues -- 3.89429 3.97851 4.06656 4.11497 4.21843 Alpha virt. eigenvalues -- 4.24766 4.26402 4.40713 4.41087 4.41179 Alpha virt. eigenvalues -- 4.52156 4.64932 4.71944 4.94199 4.98995 Alpha virt. eigenvalues -- 5.15239 5.38092 5.60823 5.68526 5.71776 Alpha virt. eigenvalues -- 5.82944 5.84848 5.94068 5.97574 6.03855 Alpha virt. eigenvalues -- 6.12593 6.13716 6.24177 6.30418 6.36446 Alpha virt. eigenvalues -- 6.40355 6.41291 6.41587 6.44041 6.47941 Alpha virt. eigenvalues -- 6.48485 6.48561 6.51128 6.54951 6.67254 Alpha virt. eigenvalues -- 6.67771 6.70233 6.95210 7.01902 7.07571 Alpha virt. eigenvalues -- 7.08533 7.13135 7.17415 7.21094 7.25486 Alpha virt. eigenvalues -- 7.34419 7.44453 7.54378 7.57717 7.63030 Alpha virt. eigenvalues -- 7.67349 7.71435 7.74831 7.81436 7.87869 Alpha virt. eigenvalues -- 7.95343 7.95830 7.95993 8.05358 8.12851 Alpha virt. eigenvalues -- 8.18422 8.19033 8.23401 8.24468 8.28374 Alpha virt. eigenvalues -- 8.38635 8.41069 8.46326 8.55047 8.59316 Alpha virt. eigenvalues -- 8.65320 8.67879 8.72024 8.74611 8.76912 Alpha virt. eigenvalues -- 8.85610 8.88474 8.94119 8.97561 8.99659 Alpha virt. eigenvalues -- 9.15716 9.17056 9.22380 9.25590 9.30351 Alpha virt. eigenvalues -- 9.33570 9.41646 9.82525 9.86657 10.03396 Alpha virt. eigenvalues -- 10.11219 10.13533 10.20522 10.29247 10.36609 Alpha virt. eigenvalues -- 10.43465 10.45468 10.50230 10.51417 10.68422 Alpha virt. eigenvalues -- 10.76965 10.92186 11.00470 11.05859 11.27490 Alpha virt. eigenvalues -- 11.48047 11.60952 11.67818 11.90502 11.99468 Alpha virt. eigenvalues -- 12.02746 12.36945 12.38193 12.52626 12.65464 Alpha virt. eigenvalues -- 12.75370 12.90190 12.97898 13.19084 13.50163 Alpha virt. eigenvalues -- 14.46479 14.47131 14.65362 16.70542 26.73958 Alpha virt. eigenvalues -- 44.02914 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.55560 -11.27153 -1.35791 -0.92268 -0.69117 1 1 C 1S -0.00001 0.62659 -0.04016 -0.10330 -0.01306 2 2S 0.00002 -0.40713 0.06319 0.16711 0.02139 3 3S -0.00015 0.01973 0.06834 0.18617 0.02594 4 4S 0.00015 -0.00837 0.13346 0.39012 0.04668 5 5S -0.00106 -0.00103 0.00899 0.08996 0.01849 6 6PX -0.00001 0.00011 0.00110 -0.00439 0.04976 7 6PY 0.00000 -0.00096 -0.02405 0.01732 0.05017 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00013 -0.00009 0.00214 -0.00841 0.09711 10 7PY -0.00015 0.00057 -0.05034 0.03184 0.09956 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX -0.00044 0.00005 -0.00088 -0.00813 0.12273 13 8PY -0.00039 -0.00042 -0.03650 0.03548 0.10932 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00004 -0.00003 -0.00113 0.00257 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0.00089 0.00044 0.00044 0.00000 23 11D 0 0.00825 0.00413 0.00413 0.00000 24 11D+1 0.00486 0.00243 0.00243 0.00000 25 11D-1 0.01173 0.00587 0.00587 0.00000 26 11D+2 0.01574 0.00787 0.00787 0.00000 27 11D-2 0.00812 0.00406 0.00406 0.00000 28 12D 0 0.00415 0.00207 0.00207 0.00000 29 12D+1 0.00326 0.00163 0.00163 0.00000 30 12D-1 -0.00713 -0.00357 -0.00357 0.00000 31 12D+2 0.01266 0.00633 0.00633 0.00000 32 12D-2 0.00878 0.00439 0.00439 0.00000 33 13F 0 0.00015 0.00007 0.00007 0.00000 34 13F+1 0.00024 0.00012 0.00012 0.00000 35 13F-1 0.00034 0.00017 0.00017 0.00000 36 13F+2 0.00023 0.00011 0.00011 0.00000 37 13F-2 0.00010 0.00005 0.00005 0.00000 38 13F+3 0.00027 0.00014 0.00014 0.00000 39 13F-3 0.00047 0.00024 0.00024 0.00000 40 14F 0 0.00180 0.00090 0.00090 0.00000 41 14F+1 0.00166 0.00083 0.00083 0.00000 42 14F-1 0.00207 0.00103 0.00103 0.00000 43 14F+2 0.00291 0.00146 0.00146 0.00000 44 14F-2 -0.00052 -0.00026 -0.00026 0.00000 45 14F+3 0.00277 0.00139 0.00139 0.00000 46 14F-3 0.00236 0.00118 0.00118 0.00000 47 15G 0 0.00010 0.00005 0.00005 0.00000 48 15G+1 0.00004 0.00002 0.00002 0.00000 49 15G-1 0.00034 0.00017 0.00017 0.00000 50 15G+2 0.00022 0.00011 0.00011 0.00000 51 15G-2 0.00015 0.00007 0.00007 0.00000 52 15G+3 0.00000 0.00000 0.00000 0.00000 53 15G-3 0.00025 0.00012 0.00012 0.00000 54 15G+4 0.00034 0.00017 0.00017 0.00000 55 15G-4 0.00037 0.00019 0.00019 0.00000 56 2 O 1S 1.15857 0.57929 0.57929 0.00000 57 2S 0.80253 0.40127 0.40127 0.00000 58 3S 0.38962 0.19481 0.19481 0.00000 59 4S 0.99856 0.49928 0.49928 0.00000 60 5S 0.41873 0.20937 0.20937 0.00000 61 6PX 0.14317 0.07159 0.07159 0.00000 62 6PY 0.12891 0.06446 0.06446 0.00000 63 6PZ 0.19086 0.09543 0.09543 0.00000 64 7PX 0.43336 0.21668 0.21668 0.00000 65 7PY 0.39250 0.19625 0.19625 0.00000 66 7PZ 0.54977 0.27489 0.27489 0.00000 67 8PX 0.62717 0.31359 0.31359 0.00000 68 8PY 0.61372 0.30686 0.30686 0.00000 69 8PZ 0.77903 0.38952 0.38952 0.00000 70 9PX 0.21896 0.10948 0.10948 0.00000 71 9PY 0.21400 0.10700 0.10700 0.00000 72 9PZ 0.37708 0.18854 0.18854 0.00000 73 10D 0 0.00010 0.00005 0.00005 0.00000 74 10D+1 0.00003 0.00002 0.00002 0.00000 75 10D-1 0.00003 0.00002 0.00002 0.00000 76 10D+2 0.00035 0.00017 0.00017 0.00000 77 10D-2 0.00009 0.00004 0.00004 0.00000 78 11D 0 0.00162 0.00081 0.00081 0.00000 79 11D+1 0.00031 0.00016 0.00016 0.00000 80 11D-1 0.00085 0.00042 0.00042 0.00000 81 11D+2 0.00491 0.00246 0.00246 0.00000 82 11D-2 0.00150 0.00075 0.00075 0.00000 83 12D 0 0.00466 0.00233 0.00233 0.00000 84 12D+1 0.00063 0.00031 0.00031 0.00000 85 12D-1 0.00219 0.00110 0.00110 0.00000 86 12D+2 0.01031 0.00516 0.00516 0.00000 87 12D-2 0.00308 0.00154 0.00154 0.00000 88 13F 0 0.00002 0.00001 0.00001 0.00000 89 13F+1 0.00004 0.00002 0.00002 0.00000 90 13F-1 0.00003 0.00002 0.00002 0.00000 91 13F+2 0.00001 0.00000 0.00000 0.00000 92 13F-2 0.00000 0.00000 0.00000 0.00000 93 13F+3 0.00003 0.00001 0.00001 0.00000 94 13F-3 0.00004 0.00002 0.00002 0.00000 95 14F 0 0.00029 0.00014 0.00014 0.00000 96 14F+1 0.00041 0.00021 0.00021 0.00000 97 14F-1 0.00072 0.00036 0.00036 0.00000 98 14F+2 0.00023 0.00012 0.00012 0.00000 99 14F-2 0.00002 0.00001 0.00001 0.00000 100 14F+3 0.00042 0.00021 0.00021 0.00000 101 14F-3 0.00079 0.00040 0.00040 0.00000 102 15G 0 0.00001 0.00001 0.00001 0.00000 103 15G+1 0.00000 0.00000 0.00000 0.00000 104 15G-1 0.00001 0.00000 0.00000 0.00000 105 15G+2 0.00002 0.00001 0.00001 0.00000 106 15G-2 0.00000 0.00000 0.00000 0.00000 107 15G+3 0.00000 0.00000 0.00000 0.00000 108 15G-3 0.00001 0.00000 0.00000 0.00000 109 15G+4 0.00003 0.00002 0.00002 0.00000 110 15G-4 0.00004 0.00002 0.00002 0.00000 111 3 H 1S 0.06960 0.03480 0.03480 0.00000 112 2S 0.31377 0.15689 0.15689 0.00000 113 3S 0.43895 0.21948 0.21948 0.00000 114 4S 0.06634 0.03317 0.03317 0.00000 115 5PX 0.00140 0.00070 0.00070 0.00000 116 5PY 0.00019 0.00010 0.00010 0.00000 117 5PZ 0.00026 0.00013 0.00013 0.00000 118 6PX 0.00987 0.00494 0.00494 0.00000 119 6PY 0.00255 0.00127 0.00127 0.00000 120 6PZ 0.00157 0.00078 0.00078 0.00000 121 7PX 0.00257 0.00128 0.00128 0.00000 122 7PY 0.00189 0.00095 0.00095 0.00000 123 7PZ 0.01035 0.00517 0.00517 0.00000 124 8D 0 0.00007 0.00004 0.00004 0.00000 125 8D+1 0.00007 0.00004 0.00004 0.00000 126 8D-1 0.00000 0.00000 0.00000 0.00000 127 8D+2 0.00016 0.00008 0.00008 0.00000 128 8D-2 0.00010 0.00005 0.00005 0.00000 129 9D 0 0.00025 0.00012 0.00012 0.00000 130 9D+1 0.00122 0.00061 0.00061 0.00000 131 9D-1 0.00013 0.00007 0.00007 0.00000 132 9D+2 0.00079 0.00040 0.00040 0.00000 133 9D-2 0.00112 0.00056 0.00056 0.00000 134 10F 0 0.00003 0.00001 0.00001 0.00000 135 10F+1 0.00003 0.00002 0.00002 0.00000 136 10F-1 0.00001 0.00000 0.00000 0.00000 137 10F+2 0.00005 0.00002 0.00002 0.00000 138 10F-2 0.00001 0.00000 0.00000 0.00000 139 10F+3 0.00007 0.00003 0.00003 0.00000 140 10F-3 0.00005 0.00003 0.00003 0.00000 141 4 H 1S 0.06615 0.03307 0.03307 0.00000 142 2S 0.28712 0.14356 0.14356 0.00000 143 3S 0.28836 0.14418 0.14418 0.00000 144 4S 0.02292 0.01146 0.01146 0.00000 145 5PX 0.00394 0.00197 0.00197 0.00000 146 5PY 0.00109 0.00054 0.00054 0.00000 147 5PZ 0.00109 0.00055 0.00055 0.00000 148 6PX 0.01407 0.00703 0.00703 0.00000 149 6PY 0.00655 0.00328 0.00328 0.00000 150 6PZ 0.00828 0.00414 0.00414 0.00000 151 7PX 0.00631 0.00316 0.00316 0.00000 152 7PY 0.00966 0.00483 0.00483 0.00000 153 7PZ 0.02763 0.01381 0.01381 0.00000 154 8D 0 0.00026 0.00013 0.00013 0.00000 155 8D+1 0.00047 0.00023 0.00023 0.00000 156 8D-1 0.00006 0.00003 0.00003 0.00000 157 8D+2 0.00065 0.00033 0.00033 0.00000 158 8D-2 0.00055 0.00027 0.00027 0.00000 159 9D 0 -0.00007 -0.00003 -0.00003 0.00000 160 9D+1 0.00459 0.00230 0.00230 0.00000 161 9D-1 0.00042 0.00021 0.00021 0.00000 162 9D+2 0.00208 0.00104 0.00104 0.00000 163 9D-2 0.00051 0.00026 0.00026 0.00000 164 10F 0 0.00021 0.00011 0.00011 0.00000 165 10F+1 0.00007 0.00004 0.00004 0.00000 166 10F-1 0.00002 0.00001 0.00001 0.00000 167 10F+2 0.00023 0.00012 0.00012 0.00000 168 10F-2 0.00013 0.00007 0.00007 0.00000 169 10F+3 0.00028 0.00014 0.00014 0.00000 170 10F-3 0.00014 0.00007 0.00007 0.00000 171 5 H 1S 0.06944 0.03472 0.03472 0.00000 172 2S 0.31401 0.15700 0.15700 0.00000 173 3S 0.48730 0.24365 0.24365 0.00000 174 4S 0.08262 0.04131 0.04131 0.00000 175 5PX 0.00044 0.00022 0.00022 0.00000 176 5PY 0.00029 0.00015 0.00015 0.00000 177 5PZ 0.00102 0.00051 0.00051 0.00000 178 6PX 0.00369 0.00185 0.00185 0.00000 179 6PY 0.00316 0.00158 0.00158 0.00000 180 6PZ 0.00740 0.00370 0.00370 0.00000 181 7PX 0.00737 0.00368 0.00368 0.00000 182 7PY 0.00265 0.00133 0.00133 0.00000 183 7PZ 0.00167 0.00083 0.00083 0.00000 184 8D 0 0.00011 0.00006 0.00006 0.00000 185 8D+1 0.00012 0.00006 0.00006 0.00000 186 8D-1 0.00010 0.00005 0.00005 0.00000 187 8D+2 0.00003 0.00001 0.00001 0.00000 188 8D-2 0.00003 0.00002 0.00002 0.00000 189 9D 0 0.00091 0.00046 0.00046 0.00000 190 9D+1 0.00073 0.00036 0.00036 0.00000 191 9D-1 0.00083 0.00041 0.00041 0.00000 192 9D+2 0.00066 0.00033 0.00033 0.00000 193 9D-2 0.00037 0.00019 0.00019 0.00000 194 10F 0 0.00007 0.00003 0.00003 0.00000 195 10F+1 0.00004 0.00002 0.00002 0.00000 196 10F-1 0.00003 0.00002 0.00002 0.00000 197 10F+2 0.00005 0.00002 0.00002 0.00000 198 10F-2 0.00004 0.00002 0.00002 0.00000 199 10F+3 0.00002 0.00001 0.00001 0.00000 200 10F-3 0.00002 0.00001 0.00001 0.00000 201 6 H 1S 0.06944 0.03472 0.03472 0.00000 202 2S 0.31401 0.15700 0.15700 0.00000 203 3S 0.48730 0.24365 0.24365 0.00000 204 4S 0.08262 0.04131 0.04131 0.00000 205 5PX 0.00044 0.00022 0.00022 0.00000 206 5PY 0.00029 0.00015 0.00015 0.00000 207 5PZ 0.00102 0.00051 0.00051 0.00000 208 6PX 0.00369 0.00185 0.00185 0.00000 209 6PY 0.00316 0.00158 0.00158 0.00000 210 6PZ 0.00740 0.00370 0.00370 0.00000 211 7PX 0.00737 0.00368 0.00368 0.00000 212 7PY 0.00265 0.00133 0.00133 0.00000 213 7PZ 0.00167 0.00083 0.00083 0.00000 214 8D 0 0.00011 0.00006 0.00006 0.00000 215 8D+1 0.00012 0.00006 0.00006 0.00000 216 8D-1 0.00010 0.00005 0.00005 0.00000 217 8D+2 0.00003 0.00001 0.00001 0.00000 218 8D-2 0.00003 0.00002 0.00002 0.00000 219 9D 0 0.00091 0.00046 0.00046 0.00000 220 9D+1 0.00073 0.00036 0.00036 0.00000 221 9D-1 0.00083 0.00041 0.00041 0.00000 222 9D+2 0.00066 0.00033 0.00033 0.00000 223 9D-2 0.00037 0.00019 0.00019 0.00000 224 10F 0 0.00007 0.00003 0.00003 0.00000 225 10F+1 0.00004 0.00002 0.00002 0.00000 226 10F-1 0.00003 0.00002 0.00002 0.00000 227 10F+2 0.00005 0.00002 0.00002 0.00000 228 10F-2 0.00004 0.00002 0.00002 0.00000 229 10F+3 0.00002 0.00001 0.00001 0.00000 230 10F-3 0.00002 0.00001 0.00001 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.358695 0.339273 0.400018 -0.049501 0.416707 0.416707 2 O 0.339273 7.943107 -0.031688 0.352063 -0.066161 -0.066161 3 H 0.400018 -0.031688 0.628268 0.009170 -0.041156 -0.041156 4 H -0.049501 0.352063 0.009170 0.456345 -0.007137 -0.007137 5 H 0.416707 -0.066161 -0.041156 -0.007137 0.768600 -0.085649 6 H 0.416707 -0.066161 -0.041156 -0.007137 -0.085649 0.768600 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 O 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 0.118100 0.000000 2 O -0.470433 0.000000 3 H 0.076544 0.000000 4 H 0.246198 0.000000 5 H 0.014796 0.000000 6 H 0.014796 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 0.224235 0.000000 2 O -0.224235 0.000000 Electronic spatial extent (au): = 84.2832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4429 Y= 1.0378 Z= 0.0000 Tot= 1.7774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.6425 YY= -13.3563 ZZ= -13.6943 XY= -2.1330 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2552 YY= -0.4586 ZZ= -0.7966 XY= -2.1330 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2328 YYY= -3.6413 ZZZ= 0.0000 XYY= 2.3836 XXY= -2.3122 XXZ= 0.0000 XZZ= 0.6702 YZZ= -0.2847 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.8591 YYYY= -62.4653 ZZZZ= -19.6386 XXXY= -1.3667 XXXZ= 0.0000 YYYX= -1.3703 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.2963 XXZZ= -6.8562 YYZZ= -14.0650 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9455 N-N= 4.031191798138D+01 E-N=-3.518484173909D+02 KE= 1.149539517990D+02 Symmetry A' KE= 1.084002400291D+02 Symmetry A" KE= 6.553711769868D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.555604 29.201027 2 O -11.271528 16.027411 3 O -1.357905 2.538631 4 O -0.922677 1.500953 5 O -0.691171 1.622911 6 O -0.618193 1.312564 7 O -0.593208 1.662738 8 O -0.502435 1.646449 9 O -0.450362 1.964292 10 V 0.111258 0.344001 11 V 0.150158 0.445922 12 V 0.189660 0.368998 13 V 0.193364 0.384446 14 V 0.238041 0.487786 15 V 0.292952 0.447007 16 V 0.305515 0.449276 17 V 0.460757 1.095027 18 V 0.468722 0.839684 19 V 0.484336 1.358476 20 V 0.499562 0.962016 21 V 0.513185 1.420449 22 V 0.533956 1.193056 23 V 0.568313 1.242182 24 V 0.576387 1.130360 25 V 0.635187 1.313827 26 V 0.676364 0.938478 27 V 0.677728 0.850068 28 V 0.697340 0.862445 29 V 0.820190 0.917824 30 V 0.855411 1.214268 31 V 0.888640 1.240611 32 V 0.893742 1.030723 33 V 0.916080 1.207412 34 V 0.961357 1.522325 35 V 0.986443 1.163411 36 V 0.997826 1.819668 37 V 1.101228 1.515879 38 V 1.102744 1.487326 39 V 1.141710 1.899374 40 V 1.163451 1.490833 41 V 1.172682 1.527714 42 V 1.177549 1.698507 43 V 1.242616 1.976833 44 V 1.442949 1.879845 45 V 1.450828 1.927527 46 V 1.493129 2.079417 47 V 1.535852 1.908304 48 V 1.567805 1.881935 49 V 1.639519 2.164204 50 V 1.700064 2.395304 51 V 1.746453 2.360160 52 V 1.857875 2.512866 53 V 1.931142 2.806984 54 V 1.936739 2.378571 55 V 2.012320 2.285542 56 V 2.039968 2.655378 57 V 2.048089 2.548498 58 V 2.075009 2.583484 59 V 2.112950 2.419049 60 V 2.175070 2.714105 61 V 2.191470 3.079933 62 V 2.243385 2.804424 63 V 2.248156 2.849089 64 V 2.339101 2.588374 65 V 2.347477 2.845336 66 V 2.371575 3.114498 67 V 2.427641 2.873512 68 V 2.438200 2.710649 69 V 2.481443 2.929584 70 V 2.498519 2.796029 71 V 2.544745 3.028136 72 V 2.590849 2.991461 73 V 2.599417 3.043852 74 V 2.633153 3.068519 75 V 2.651873 2.888610 76 V 2.672449 3.134544 77 V 2.811589 3.346313 78 V 2.826225 3.422623 79 V 2.826766 3.599962 80 V 2.878168 3.284465 81 V 2.937939 3.569154 82 V 2.974582 3.432068 83 V 3.027358 3.243182 84 V 3.080901 3.969719 85 V 3.122391 3.316513 86 V 3.162656 3.500576 87 V 3.218378 3.747044 88 V 3.278750 4.014156 89 V 3.322115 3.998309 90 V 3.386547 4.258050 91 V 3.386905 3.722595 92 V 3.473147 4.143646 93 V 3.522783 4.099534 94 V 3.530126 4.019140 95 V 3.572382 3.928459 96 V 3.661559 4.617403 97 V 3.746577 4.747439 98 V 3.772175 4.601181 99 V 3.810397 4.969381 100 V 3.894294 5.070364 101 V 3.978514 5.136979 102 V 4.066561 4.779054 103 V 4.114972 4.821210 104 V 4.218435 4.949455 105 V 4.247660 5.128306 106 V 4.264023 4.884193 107 V 4.407127 5.608185 108 V 4.410875 5.361551 109 V 4.411794 6.441106 110 V 4.521561 5.584737 111 V 4.649316 5.622248 112 V 4.719443 5.662406 113 V 4.941987 5.593358 114 V 4.989947 7.155060 115 V 5.152387 6.021709 116 V 5.380924 6.873646 117 V 5.608228 6.403489 118 V 5.685263 6.350696 119 V 5.717756 6.383259 120 V 5.829436 7.001138 121 V 5.848480 7.125888 122 V 5.940677 6.566328 123 V 5.975737 7.335237 124 V 6.038553 6.584375 125 V 6.125927 6.545672 126 V 6.137160 6.652577 127 V 6.241771 6.497893 128 V 6.304182 7.530058 129 V 6.364459 7.100164 130 V 6.403550 7.113311 131 V 6.412912 7.430322 132 V 6.415871 7.314475 133 V 6.440411 7.090761 134 V 6.479415 7.320829 135 V 6.484848 7.235979 136 V 6.485608 7.182222 137 V 6.511279 7.143522 138 V 6.549512 7.290019 139 V 6.672543 7.558322 140 V 6.677710 7.434345 141 V 6.702327 7.714904 142 V 6.952097 7.957653 143 V 7.019015 8.164146 144 V 7.075709 7.560182 145 V 7.085326 8.764400 146 V 7.131352 8.610925 147 V 7.174145 8.992396 148 V 7.210935 9.109475 149 V 7.254862 8.305717 150 V 7.344194 7.798896 151 V 7.444529 8.224366 152 V 7.543784 8.335323 153 V 7.577174 8.715984 154 V 7.630302 8.354834 155 V 7.673492 8.532132 156 V 7.714355 8.491944 157 V 7.748311 8.400999 158 V 7.814364 8.567005 159 V 7.878687 8.572968 160 V 7.953426 8.783573 161 V 7.958304 8.757258 162 V 7.959926 8.619243 163 V 8.053580 8.732329 164 V 8.128511 8.913253 165 V 8.184220 8.780503 166 V 8.190327 9.684058 167 V 8.234015 8.799468 168 V 8.244675 9.113073 169 V 8.283735 9.014362 170 V 8.386353 10.671929 171 V 8.410688 9.365666 172 V 8.463259 9.039268 173 V 8.550470 9.349575 174 V 8.593164 9.255504 175 V 8.653200 9.521242 176 V 8.678786 9.810492 177 V 8.720236 9.304709 178 V 8.746106 9.420567 179 V 8.769123 9.689891 180 V 8.856097 9.684566 181 V 8.884742 10.136745 182 V 8.941188 10.237788 183 V 8.975611 10.220435 184 V 8.996590 10.013447 185 V 9.157159 9.796195 186 V 9.170556 10.056626 187 V 9.223796 10.112027 188 V 9.255896 9.907418 189 V 9.303512 10.398019 190 V 9.335704 10.172892 191 V 9.416460 10.338584 192 V 9.825246 10.744945 193 V 9.866570 11.110934 194 V 10.033965 11.053342 195 V 10.112189 11.729211 196 V 10.135330 11.317805 197 V 10.205224 12.834073 198 V 10.292466 11.269615 199 V 10.366089 11.648462 200 V 10.434651 12.404740 201 V 10.454682 12.482331 202 V 10.502302 11.958004 203 V 10.514169 11.505367 204 V 10.684221 11.873440 205 V 10.769651 12.793996 206 V 10.921861 15.745822 207 V 11.004699 12.773642 208 V 11.058586 12.621381 209 V 11.274896 14.047692 210 V 11.480469 13.463811 211 V 11.609524 16.568408 212 V 11.678181 15.554929 213 V 11.905017 14.025608 214 V 11.994679 14.101799 215 V 12.027455 14.045937 216 V 12.369448 15.597904 217 V 12.381931 15.109451 218 V 12.526260 14.904051 219 V 12.654639 15.627658 220 V 12.753704 15.580486 221 V 12.901900 15.604844 222 V 12.978983 16.197596 223 V 13.190838 17.135405 224 V 13.501625 17.558190 225 V 14.464789 17.580021 226 V 14.471306 18.790247 227 V 14.653624 18.289449 228 V 16.705421 21.294962 229 V 26.739576 57.959059 230 V 44.029138 103.999239 Total kinetic energy from orbitals= 1.149539517990D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 O(17) 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 O(17) 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 Sat Mar 30 09:20:31 2019, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\C1H4O1\LOOS\30-Mar-2019\0 \\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\C\O,1,1.41526798\H,1, 1.09348232,2,106.94071399\H,2,0.96129158,1,107.8511363,3,180.,0\X,1,1. ,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.13726394,2,90.,0\H,1,1.10 037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF= -115.0983982\MP2=-115.5580856\MP3=-115.5695062\PUHF=-115.0983982\PMP2- 0=-115.5580856\MP4SDQ=-115.5726314\CCSD=-115.5720859\CCSD(T)=-115.5888 081\RMSD=5.643e-09\PG=CS [SG(C1H2O1),X(H2)]\\@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 55 minutes 57.0 seconds. File lengths (MBytes): RWF= 3250 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 30 09:20:31 2019.