Gaussian 09 GINC-KIMIK2068 CBGUSER 000280289 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 134.1353 0 1 AuxInfo=1/0/N:8,4,7,9,6,5,3,2,1/CRV:4.3,5.3,6.3,7.2/rA:18SON2CC3C3CCC3HHHHHHHHH/rB:;;;s3s4;s1s5;s2s4;s6;s1s3;s4;s4;s7;s7;s8;s8;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21021.inp" -scrdir="/scratch/" chk=000280289.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 4 4 4 4 5 6 7 7 8 8 8 9 6 9 7 18 5 9 5 7 10 11 6 8 12 13 14 15 16 17 1.7523 1.7742 1.4297 0.9882 1.4216 1.3073 1.492 1.5371 1.1162 1.1084 1.3718 1.468 1.1063 1.1048 1.103 1.1026 1.1026 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 6 7 5 5 5 5 7 7 10 3 3 4 1 1 5 2 2 2 4 4 12 6 6 6 14 14 15 1 1 3 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 18 9 7 10 11 10 11 11 4 6 6 5 8 8 4 12 13 12 13 13 14 15 16 15 16 16 3 17 17 90.3531 110.0235 112.6188 112.6252 109.1987 110.4836 108.4556 110.074 105.7462 117.8632 114.8594 127.2739 109.4487 119.5284 131.0226 111.1408 102.8355 109.0089 111.5731 111.9892 109.8967 111.8446 112.1293 111.9834 107.1636 106.7353 106.6319 112.7195 121.3819 125.8986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 9 9 6 6 18 18 18 9 9 5 5 7 7 10 10 11 11 5 5 5 10 10 10 11 11 11 3 3 4 4 1 1 1 5 5 5 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 9 9 7 7 7 5 5 9 9 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 5 8 3 17 4 12 13 4 6 1 17 3 6 3 6 3 6 2 12 13 2 12 13 2 12 13 1 8 1 8 14 15 16 14 15 16 0.2043 -179.9871 -0.1455 179.898 -56.0817 -175.582 67.8235 -179.2455 0.1219 0.0444 179.9985 -56.7671 123.9541 63.7827 -115.4961 179.6846 0.4059 86.2435 -159.6135 -35.9488 -34.7319 79.4111 -156.9242 -149.9809 -35.8379 87.8268 -0.2262 179.9946 179.0711 -0.7081 -64.6116 55.8014 175.6276 115.1491 -124.4379 -4.6116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 94 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14411 LenC2= 2803 LenP2D= 9865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.83D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00438 0.01187 0.01487 0.01558 0.01851 0.02097 0.02722 0.04519 0.05012 0.05354 0.05866 0.06223 0.07348 0.07524 0.09458 0.11507 0.12958 0.14857 0.15249 0.15989 0.16008 0.16107 0.20450 0.22287 0.23289 0.24859 0.25151 0.26302 0.27453 0.29023 0.29136 0.32051 0.32319 0.32797 0.33086 0.33249 0.33377 0.33406 0.34623 0.35825 0.36300 0.40788 0.42922 0.47410 0.50305 0.51553 0.67191 RFO step: Lambda=-1.05364676D-06. 1 2 3 0.00220269 0.00000347 0.00000000 0.00000286 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.43674 3.42467 2.75647 1.89936 2.68148 2.49103 2.86188 2.93417 2.09440 2.08956 2.62921 2.84033 2.08579 2.10349 2.08998 2.08899 2.08463 2.05768 1.53124 1.84496 1.97011 1.95969 1.91051 1.92434 1.87949 1.91497 1.87225 2.05489 2.00414 2.22411 1.92163 2.09357 2.26796 1.95417 1.85000 1.94353 1.91109 1.91169 1.89135 1.94952 1.95203 1.92432 1.87649 1.87650 1.88182 1.99765 2.10150 2.18403 0.00058 3.13542 -0.00131 3.13731 -0.87545 -2.95836 1.27147 -3.13415 -0.00120 0.00167 -3.13679 -0.67381 2.47765 1.41258 -1.71914 -2.81494 0.33653 1.14359 -3.09301 -1.02125 -0.96081 1.08577 -3.12565 -2.99319 -0.94660 1.12516 0.00018 -3.13378 3.13214 -0.00182 -1.10773 0.99648 3.09014 2.02559 -2.15339 -0.05973 -0.00005 -0.00004 0.00036 0.00021 -0.00002 -0.00040 0.00010 -0.00001 -0.00005 0.00003 -0.00015 -0.00005 0.00005 -0.00011 -0.00011 -0.00006 -0.00009 -0.00005 -0.00006 0.00025 0.00001 -0.00005 0.00014 -0.00010 -0.00011 0.00009 0.00004 0.00008 0.00000 -0.00008 -0.00002 -0.00001 0.00003 -0.00006 0.00003 -0.00001 -0.00004 0.00005 0.00003 -0.00006 0.00001 -0.00003 0.00002 0.00004 0.00002 0.00007 -0.00005 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00004 -0.00005 0.00003 0.00002 0.00007 0.00005 0.00009 0.00000 -0.00003 0.00001 -0.00004 -0.00006 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00012 0.00008 0.00024 -0.00008 -0.00018 -0.00004 0.00000 -0.00003 0.00009 -0.00010 -0.00007 -0.00014 -0.00001 -0.00003 -0.00006 -0.00004 -0.00004 -0.00007 -0.00024 0.00058 -0.00032 -0.00054 0.00042 -0.00009 -0.00043 0.00051 0.00015 -0.00025 0.00014 0.00010 0.00011 0.00014 -0.00026 -0.00065 -0.00010 0.00010 0.00051 0.00002 0.00016 0.00001 -0.00012 -0.00027 0.00008 0.00018 0.00014 0.00031 -0.00006 -0.00025 -0.00006 -0.00023 0.00015 -0.00003 -0.00119 -0.00139 -0.00157 -0.00012 0.00016 -0.00021 -0.00001 -0.00094 -0.00125 -0.00153 -0.00185 -0.00115 -0.00147 0.00193 0.00174 0.00225 0.00202 0.00183 0.00233 0.00181 0.00162 0.00213 -0.00004 0.00015 0.00027 0.00046 0.00019 0.00022 0.00014 -0.00001 0.00001 -0.00006 0.00011 -0.00017 0.00061 0.00033 0.00021 -0.00045 0.00042 0.00005 -0.00023 0.00015 -0.00017 0.00012 0.00006 -0.00025 -0.00022 -0.00011 -0.00021 -0.00003 0.00021 0.00017 0.00037 -0.00007 0.00085 -0.00096 -0.00035 -0.00001 0.00059 0.00068 -0.00014 -0.00053 -0.00016 0.00008 0.00008 -0.00003 -0.00011 -0.00015 -0.00042 0.00037 0.00033 -0.00035 0.00016 0.00001 -0.00004 0.00009 0.00014 -0.00027 0.00000 0.00027 -0.00009 -0.00092 0.00026 -0.00066 -0.00292 -0.00233 -0.00257 0.00011 0.00028 -0.00035 0.00061 0.00281 0.00261 0.00290 0.00270 0.00356 0.00336 0.00011 -0.00031 0.00006 -0.00067 -0.00109 -0.00072 -0.00117 -0.00159 -0.00122 -0.00008 0.00086 0.00012 0.00105 0.00201 0.00183 0.00212 0.00099 0.00081 0.00110 -0.00001 -0.00009 0.00084 0.00025 0.00003 -0.00049 0.00042 0.00002 -0.00014 0.00006 -0.00024 -0.00002 0.00005 -0.00028 -0.00028 -0.00015 -0.00025 -0.00010 -0.00003 0.00075 0.00005 -0.00061 0.00128 -0.00104 -0.00078 0.00050 0.00074 0.00044 0.00000 -0.00043 -0.00005 0.00022 -0.00018 -0.00067 -0.00021 -0.00005 0.00009 0.00039 0.00048 -0.00034 0.00005 -0.00026 0.00004 0.00026 0.00028 0.00004 -0.00006 0.00002 -0.00015 -0.00115 0.00041 -0.00069 -0.00411 -0.00371 -0.00414 -0.00001 0.00045 -0.00056 0.00060 0.00187 0.00136 0.00136 0.00085 0.00241 0.00189 0.00205 0.00143 0.00231 0.00135 0.00074 0.00161 0.00065 0.00003 0.00091 -0.00012 0.00101 0.00039 0.00151 0.00220 0.00205 0.00226 0.00097 0.00082 0.00104 3.43673 3.42458 2.75731 1.89961 2.68151 2.49054 2.86230 2.93419 2.09426 2.08961 2.62897 2.84031 2.08584 2.10321 2.08969 2.08885 2.08438 2.05758 1.53121 1.84570 1.97016 1.95909 1.91178 1.92329 1.87872 1.91547 1.87299 2.05533 2.00414 2.22368 1.92158 2.09379 2.26779 1.95349 1.84978 1.94347 1.91118 1.91207 1.89183 1.94918 1.95208 1.92406 1.87654 1.87676 1.88210 1.99770 2.10144 2.18404 0.00044 3.13427 -0.00090 3.13662 -0.87956 -2.96207 1.26733 -3.13416 -0.00076 0.00111 -3.13619 -0.67194 2.47901 1.41394 -1.71829 -2.81253 0.33842 1.14564 -3.09157 -1.01894 -0.95946 1.08651 -3.12404 -2.99254 -0.94657 1.12607 0.00006 -3.13277 3.13252 -0.00030 -1.10553 0.99853 3.09240 2.02656 -2.15256 -0.05869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000404 0.000086 0.008450 0.002204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.215821e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 4 4 4 4 5 6 7 7 8 8 8 9 6 9 7 18 5 9 5 7 10 11 6 8 12 13 14 15 16 17 1.8186 1.8123 1.4587 1.0051 1.419 1.3182 1.5144 1.5527 1.1083 1.1057 1.3913 1.503 1.1038 1.1131 1.106 1.1054 1.1031 1.0889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 6 7 5 5 5 5 7 7 10 3 3 4 1 1 5 2 2 2 4 4 12 6 6 6 14 14 15 1 1 3 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 18 9 7 10 11 10 11 11 4 6 6 5 8 8 4 12 13 12 13 13 14 15 16 15 16 16 3 17 17 87.7337 105.7084 112.8789 112.2821 109.4641 110.2565 107.6871 109.7197 107.2721 117.7366 114.8289 127.4323 110.1012 119.9526 129.9448 111.9655 105.9971 111.356 109.4975 109.5316 108.3664 111.6993 111.8433 110.2556 107.5152 107.5153 107.8202 114.4572 120.4071 125.1354 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 9 9 6 6 18 18 18 9 9 5 5 7 7 10 10 11 11 5 5 5 10 10 10 11 11 11 3 3 4 4 1 1 1 5 5 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 9 9 7 7 7 5 5 9 9 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 5 8 3 17 4 12 13 4 6 1 17 3 6 3 6 3 6 2 12 13 2 12 13 2 12 13 1 8 1 8 14 15 16 14 15 0.0335 179.6464 -0.0753 179.7545 -50.1597 -169.5014 72.8498 -179.5737 -0.0688 0.0958 -179.7248 -38.6067 141.9591 80.9348 -98.4993 -161.2842 19.2817 65.523 -177.2162 -58.5131 -55.0506 62.2103 -179.0867 -171.4969 -54.2361 64.467 0.0102 -179.5524 179.4583 -0.1042 -63.4682 57.0943 177.052 116.0576 -123.3799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1353 AuxInfo=1/0/N:8,4,7,9,6,5,3,2,1/CRV:4.3,5.3,6.3,7.2/rA:18SON2CC3C3CCC3HHHHHHHHH/rB:;;;s3s4;s1s5;s2s4;s6;s1s3;s4;s4;s7;s7;s8;s8;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.509471 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5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74105 1.22735 0.97761 1.00764 1.08807 0.84872 1.80039 1.79178 1.80496 0.20956 0.21102 0.20962 0.73721 0.62494 0.78590 0.52887 0.30630 0.80659 1.13228 0.85956 0.94238 0.88884 1.15242 0.98057 1.33044 0.41070 0.21571 0.52834 1.15975 0.83036 0.88511 0.73916 1.05262 1.00257 0.87445 0.11671 0.12450 0.27047 1.17423 0.81416 0.72601 0.65438 0.86636 0.92327 0.90628 0.07013 0.20914 0.15728 1.17440 0.81401 0.76525 0.29068 0.92494 0.82249 0.82903 -0.16220 -0.00924 0.18845 1.17434 0.81396 0.74259 0.62504 0.86369 0.91300 0.83926 0.03051 0.03216 0.28982 1.17441 0.81427 0.74867 0.58913 0.90710 0.76827 0.91530 0.16299 0.08764 0.14143 1.17414 0.81434 0.72278 0.71154 0.94521 0.87074 0.93902 0.23585 0.14116 0.19791 1.17443 0.81412 0.78131 0.57966 0.84647 0.93861 0.81901 0.10286 0.17782 0.25168 0.50176 0.25187 0.51141 0.29382 0.51703 0.26766 0.51678 0.29068 0.50705 0.24409 0.50763 0.24490 0.50811 0.25694 0.50878 0.21490 0.47991 0.16089 -3.0172 2.2897 0.2350 3.7949 -71.4616 -54.0035 -62.0140 5.6552 0.1931 -1.5921 -8.9686 8.4896 0.4790 5.6552 0.1931 -1.5921 -13.3045 -12.0520 -1.5730 -2.8611 15.2526 1.8239 11.3009 -1.2004 2.0339 1.2585 -1559.9440 -528.5815 -126.9609 115.9021 55.4653 47.2532 14.0149 45.5733 24.4277 -299.4839 -252.3948 -119.8443 2.6146 8.0512 10.3639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1353 AuxInfo=1/0/N:8,4,7,9,6,5,3,2,1/CRV:4.3,5.3,6.3,7.2/rA:18SON2CC3C3CCC3HHHHHHHHH/rB:;;;s3s4;s1s5;s2s4;s6;s1s3;s4;s4;s7;s7;s8;s8;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.326740 0.000000 2.645751 2.754433 0.000000 4.134693 2.496575 2.511440 0.000000 2.642438 3.060282 1.418978 1.514444 0.000000 1.818645 4.444788 2.367971 2.605911 1.391320 0.000000 5.062856 1.458661 2.908402 1.552696 2.547077 3.805374 0.000000 2.880309 5.542968 3.830094 3.277247 2.623017 1.503040 4.621610 0.000000 1.812258 4.004863 1.318197 3.671192 2.281574 2.516165 4.176417 3.991069 0.000000 4.635737 2.690314 2.954402 1.108311 2.154178 3.178617 2.164459 3.777295 4.109384 0.000000 4.512535 3.436067 3.415133 1.105745 2.162354 2.767116 2.189099 2.912260 4.430102 1.782907 0.000000 6.077421 2.057512 3.974291 2.184751 3.490792 4.677638 1.103751 5.274566 5.258845 2.504160 2.482620 0.000000 4.993212 2.132902 3.095205 2.192156 2.788187 3.858895 1.113118 4.654448 4.194439 3.089558 2.554053 1.797650 0.000000 3.169319 6.263628 4.425297 3.993216 3.320567 2.170605 5.453413 1.105969 4.449423 4.240017 3.689215 6.075536 5.621485 0.000000 3.121670 6.223925 4.448996 4.066700 3.358249 2.171993 5.231596 1.105448 4.442398 4.726493 3.608352 5.895844 5.042196 1.783559 0.000000 3.822559 5.322877 4.162343 2.877117 2.779142 2.150376 4.222730 1.103139 4.628117 3.343036 2.202704 4.676192 4.332193 1.781699 1.784745 0.000000 2.543126 4.506850 2.139022 4.631940 3.326120 3.584426 4.936189 5.035117 1.088876 5.011163 5.456771 6.020158 4.920448 5.436272 5.421740 5.711100 0.000000 4.537231 1.005097 1.900288 2.562784 2.588361 3.925875 1.982871 5.198971 3.075351 2.820346 3.607518 2.867367 2.445897 5.876283 5.866482 5.178967 3.513364 0.000000 2.4369524 0.9518363 0.7054465 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14411 LenC2= 2803 LenP2D= 9845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.01D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -761.267226321342 -761.214643262205 0.052583059137 -761.426553260701 -0.211909998496 -761.436887828627 -0.010334567927 -761.491648921053 -0.054761092426 -761.493293770891 -0.001644849838 -761.493461457635 -0.000167686743 -761.493522537854 -0.000061080219 -761.493529270787 -0.000006732933 -761.493591032067 -0.000061761280 -761.493591125783 -0.000000093716 -761.493591098332 0.000000027451 -761.493591173894 -0.000000075562 -761.493591182276 -0.000000008382 -761.493591182568 -0.000000000292 -761.493591182574 -0.000000000006 -761.493591182569 0.000000000005 -761.493591183 17 7.591511624418e+02 -2.830332491630e+03 7.912693549718e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24052603. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18706756e+00 9.00830334e-01 9.24599617e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.041859781 -0.005450348 0.011363410 0.013155191 -0.023177408 -0.006005303 0.022783571 0.002112302 -0.004965187 0.002052244 0.011481086 -0.009008721 0.010271997 -0.014191210 -0.003620599 0.005240795 -0.001857261 -0.000699681 0.007081658 0.005259268 0.000545749 -0.001615653 0.022152733 -0.001673441 -0.000298989 -0.002623937 0.000351308 0.001872908 0.001198113 0.005855665 -0.001587819 -0.001645853 0.001510009 -0.004816025 0.003643247 0.001700578 -0.003425371 0.007190712 0.003258987 -0.001931060 0.000956016 -0.001282783 -0.001417730 0.000687230 0.001728985 0.001108104 -0.001299785 -0.000264773 -0.000969674 -0.003515521 0.000642498 -0.005644363 -0.000919384 0.000563299 0.041859781 0.009206681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -761.503465478046 -761.503671302081 -0.000205824035 -761.503668791343 0.000002510739 -761.503673521706 -0.000004730364 -761.503673940054 -0.000000418348 -761.503719643483 -0.000045703429 -761.503719744640 -0.000000101157 -761.503719727619 0.000000017022 -761.503719752748 -0.000000025129 -761.503719755326 -0.000000002579 -761.503719755463 -0.000000000137 -761.503719755485 -0.000000000022 -761.503719755485 0.000000000001 -761.503719755 13 7.587257983393e+02 -2.822249360604e+03 7.874689965251e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24051973. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.133911 -18.722330 -14.026993 -9.972892 -9.958189 -9.954460 -9.933690 -9.921874 -9.911128 -7.735540 -5.756949 -5.752777 -5.747621 -0.906640 -0.892204 -0.755757 -0.727600 -0.675866 -0.638721 -0.563648 -0.545801 -0.495816 -0.453367 -0.431678 -0.405125 -0.401040 -0.387329 -0.378512 -0.366212 -0.365180 -0.344958 -0.335073 -0.317282 -0.274106 -0.261570 -0.230929 -0.223496 -0.190896 -0.075724 -0.025188 -0.005311 0.034262 0.081836 0.090706 0.095177 0.113480 0.132522 0.134309 0.151324 0.157439 0.164723 0.173205 0.196321 0.202641 0.205576 0.231577 0.239672 0.252816 0.259512 0.274961 0.290814 0.301729 0.315258 0.326231 0.339273 0.360813 0.373318 0.384595 0.390974 0.413045 0.438710 0.456307 0.468271 0.502924 0.508537 0.550737 0.561066 0.588062 0.603092 0.643074 0.670096 0.695414 0.747129 0.790951 0.805539 0.858287 0.890556 0.915272 0.920308 0.959837 1.002550 1.032198 1.056307 1.073869 1.077202 1.121931 1.132617 1.202892 1.216711 1.251522 1.340002 1.403332 1.676620 5.070956 5.097632 5.200686 7.374042 22.350487 22.454353 22.537241 22.595392 22.641799 22.697967 31.498011 41.532158 191.622571 121.095930 29.118547 22.046018 15.954199 15.955662 15.955942 15.960470 15.956369 15.956294 18.391846 17.454709 17.459740 17.469522 1.981072 2.367683 1.933068 1.779643 1.716427 1.598498 1.518047 1.752705 1.555673 1.220716 1.203422 1.625218 1.045641 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45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74108 1.22729 0.97831 1.00735 1.09239 0.86108 1.79872 1.79130 1.80504 0.21000 0.21134 0.20983 0.71295 0.61462 0.78300 0.52945 0.34082 0.82443 1.13234 0.85951 0.94395 0.90387 1.14621 0.98375 1.31320 0.38599 0.25500 0.52895 1.15974 0.83038 0.88155 0.75673 1.05981 0.99156 0.88046 0.15831 0.10874 0.28696 1.17425 0.81418 0.72618 0.64615 0.85200 0.91205 0.92079 0.07375 0.18249 0.18296 1.17443 0.81406 0.76551 0.29701 0.91852 0.81824 0.82033 -0.18514 -0.05458 0.19303 1.17447 0.81398 0.73909 0.67703 0.84282 0.88404 0.82591 0.01982 0.05126 0.29333 1.17443 0.81428 0.74267 0.60926 0.91502 0.74251 0.91828 0.15740 0.07439 0.16608 1.17418 0.81435 0.72320 0.72393 0.94225 0.85709 0.93650 0.22992 0.14491 0.19966 1.17449 0.81411 0.77959 0.59705 0.82853 0.93666 0.80605 0.10086 0.18436 0.25218 0.50669 0.25023 0.51140 0.29127 0.51733 0.27145 0.51368 0.30593 0.50574 0.24617 0.50639 0.24820 0.50774 0.25836 0.50670 0.21705 0.46466 0.16285 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N C C C C C C H H H H H H H H H 0.260980 -0.452767 -0.114250 -0.484796 0.438600 -0.321747 -0.314310 -0.745995 -0.473873 0.243077 0.197332 0.211220 0.180391 0.248089 0.245413 0.233905 0.276247 0.372485 0.00000 -1.32313097e+00 1.13159877e+00 1.14976633e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3631 2.8762 0.2922 4.4349 -70.1549 -55.1501 -62.4758 7.8772 0.7008 -2.1264 -7.5613 7.4435 0.1178 7.8772 0.7008 -2.1264 -3.4987 -5.2445 -1.8579 -10.3072 25.9870 3.1659 10.8138 1.0131 2.5336 0.2381 -1482.1484 -555.8357 -118.4155 130.1761 54.1058 67.3230 22.9323 44.5359 32.4823 -329.1799 -249.7423 -123.1349 0.6077 9.2974 14.6013 0 -761.5037198 6.327E-9 1.364E-4 -5.6216638,5.5340729,0.0875909,5.8565332,0.5210358,-1.5809431 C01 [X(C6H9N1O1S1)] -1.323131 1.1315988 0.1149766 @ 0.000014733 -0.000029230 -0.000006299 0.000081020 -0.000146400 -0.000104992 -0.000387246 -0.000138149 0.000114289 0.000100777 0.000077153 -0.000322896 -0.000192651 -0.000030306 0.000136188 0.000145481 -0.000012597 0.000044882 -0.000009996 0.000382017 0.000295793 -0.000020025 0.000112492 -0.000057130 0.000363122 0.000163128 -0.000147146 0.000117903 -0.000032477 0.000078380 -0.000113645 0.000011607 0.000087042 0.000026600 0.000035606 -0.000055479 -0.000002203 -0.000067660 -0.000107726 0.000041432 -0.000065053 0.000090208 0.000023054 -0.000032853 -0.000046482 -0.000066067 -0.000077209 0.000004925 0.000007149 0.000053792 0.000003983 -0.000129438 -0.000203861 -0.000007539 134.1353 AuxInfo=1/0/N:8,4,7,9,6,5,3,2,1/CRV:4.3,5.3,6.3,7.2/rA:18SON2CC3C3CCC3HHHHHHHHH/rB:;;;s3s4;s1s5;s2s4;s6;s1s3;s4;s4;s7;s7;s8;s8;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000280289 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H9NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.1353 0 1 AuxInfo=1/0/N:8,4,7,9,6,5,3,2,1/CRV:4.3,5.3,6.3,7.2/rA:18SON2CC3C3CCC3HHHHHHHHH/rB:;;;s3s4;s1s5;s2s4;s6;s1s3;s4;s4;s7;s7;s8;s8;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21567.inp" -scrdir="/scratch/" chk=000280289-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000280289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000463 0.000144 0.035020 0.010609 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.722947e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 514.5508394954 116 264 116 38 38 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1353 AuxInfo=1/0/N:8,4,7,9,6,5,3,2,1/CRV:4.3,5.3,6.3,7.2/rA:18SON2CC3C3CCC3HHHHHHHHH/rB:;;;s3s4;s1s5;s2s4;s6;s1s3;s4;s4;s7;s7;s8;s8;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.326740 0.000000 2.645751 2.754433 0.000000 4.134693 2.496575 2.511440 0.000000 2.642438 3.060282 1.418978 1.514444 0.000000 1.818645 4.444788 2.367971 2.605912 1.391321 0.000000 5.062856 1.458661 2.908402 1.552695 2.547077 3.805374 0.000000 2.880309 5.542967 3.830094 3.277247 2.623017 1.503040 4.621609 0.000000 1.812258 4.004862 1.318196 3.671192 2.281574 2.516166 4.176417 3.991069 0.000000 4.635737 2.690314 2.954402 1.108311 2.154177 3.178617 2.164458 3.777294 4.109383 0.000000 4.512535 3.436067 3.415133 1.105745 2.162354 2.767116 2.189099 2.912260 4.430102 1.782906 0.000000 6.077422 2.057512 3.974292 2.184751 3.490792 4.677639 1.103752 5.274566 5.258845 2.504161 2.482620 0.000000 4.993212 2.132903 3.095205 2.192156 2.788187 3.858895 1.113118 4.654448 4.194439 3.089558 2.554053 1.797650 0.000000 3.169319 6.263628 4.425297 3.993215 3.320567 2.170604 5.453413 1.105968 4.449423 4.240016 3.689214 6.075535 5.621484 0.000000 3.121671 6.223925 4.448996 4.066701 3.358249 2.171994 5.231596 1.105449 4.442399 4.726493 3.608352 5.895845 5.042196 1.783559 0.000000 3.822559 5.322877 4.162343 2.877117 2.779142 2.150376 4.222729 1.103139 4.628117 3.343035 2.202704 4.676192 4.332193 1.781699 1.784745 0.000000 2.543126 4.506849 2.139021 4.631941 3.326120 3.584426 4.936188 5.035117 1.088875 5.011163 5.456771 6.020158 4.920448 5.436272 5.421740 5.711100 0.000000 4.537232 1.005096 1.900288 2.562784 2.588361 3.925876 1.982870 5.198971 3.075351 2.820346 3.607518 2.867367 2.445897 5.876282 5.866482 5.178967 3.513364 0.000000 C6H9NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1353 AuxInfo=1/0/N:8,4,7,9,6,5,3,2,1/CRV:4.3,5.3,6.3,7.2/rA:18SON2CC3C3CCC3HHHHHHHHH/rB:;;;s3s4;s1s5;s2s4;s6;s1s3;s4;s4;s7;s7;s8;s8;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;; 2.4369521 0.9518363 0.7054464 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14411 LenC2= 2803 LenP2D= 9845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.01D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -761.286406649085 -760.836544544851 0.449862104235 -761.363587599250 -0.527043054400 -761.486172050975 -0.122584451724 -761.496181565524 -0.010009514549 -761.502844890035 -0.006663324511 -761.503494454124 -0.000649564089 -761.503582953463 -0.000088499338 -761.503588236845 -0.000005283382 -761.503588531904 -0.000000295060 -761.503723425674 -0.000134893770 -761.503723428706 -0.000000003032 -761.503723411799 0.000000016908 -761.503723516799 -0.000000105000 -761.503723522822 -0.000000006023 -761.503723522992 -0.000000000170 -761.503723523025 -0.000000000033 -761.503723523029 -0.000000000004 -761.503723523 18 7.587257636647e+02 -2.822249227447e+03 7.874689007633e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24052165. IVT= 60538 IEndB= 60538 NGot= 402653184 MDV= 379564356 LenX= 379564356 LenY= 379550459 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24044877. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.20D-15 1.75D-09 XBig12= 2.13D+02 7.12D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.20D-15 1.75D-09 XBig12= 1.20D+02 2.39D+00. 54 vectors produced by pass 2 Test12= 5.20D-15 1.75D-09 XBig12= 5.39D-01 9.81D-02. 54 vectors produced by pass 3 Test12= 5.20D-15 1.75D-09 XBig12= 2.95D-04 2.38D-03. 34 vectors produced by pass 4 Test12= 5.20D-15 1.75D-09 XBig12= 2.15D-08 2.29D-05. 5 vectors produced by pass 5 Test12= 5.20D-15 1.75D-09 XBig12= 2.92D-12 2.43D-07. 2 vectors produced by pass 6 Test12= 5.20D-15 1.75D-09 XBig12= 4.40D-16 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 257 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.862 0.716 98.449 -3.285 0.280 51.086 225.510 -6.783 189.790 -14.751 2.174 80.497 (Enter /mnt/data/applications/G09/g09/l716.exe) PT390.200S 2018-03-25T01:20:39.000+01:00 -88.13391 -18.72233 -14.02699 -9.97290 -9.95820 -9.95446 -9.93369 -9.92187 -9.91113 -7.73554 -5.75695 -5.75278 -5.74762 -0.90664 -0.89220 -0.75576 -0.72760 -0.67587 -0.63872 -0.56365 -0.54580 -0.49582 -0.45337 -0.43168 -0.40512 -0.40104 -0.38733 -0.37851 -0.36621 -0.36518 -0.34496 -0.33507 -0.31728 -0.27411 -0.26157 -0.23093 -0.22350 -0.19089 -0.07573 -0.02520 -0.00531 0.03426 0.08183 0.09071 0.09518 0.11348 0.13252 0.13431 0.15132 0.15744 0.16473 0.17321 0.19633 0.20264 0.20559 0.23157 0.23968 0.25284 0.25952 0.27498 0.29087 0.30174 0.31526 0.32622 0.33927 0.36081 0.37328 0.38460 0.39097 0.41303 0.43874 0.45630 0.46837 0.50294 0.50852 0.55072 0.56107 0.58805 0.60308 0.64307 0.67009 0.69540 0.74712 0.79093 0.80554 0.85830 0.89055 0.91528 0.92029 0.95985 1.00254 1.03219 1.05631 1.07385 1.07720 1.12194 1.13260 1.20287 1.21674 1.25152 1.34000 1.40334 1.67663 5.07095 5.09764 5.20067 7.37404 22.35048 22.45435 22.53724 22.59539 22.64180 22.69796 31.49801 41.53216 191.62257 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N C C C C C C H H H H H H H H H 0.260957 -0.452765 -0.114344 -0.484877 0.438821 -0.321865 -0.314308 -0.745971 -0.473797 0.243091 0.197342 0.211222 0.180390 0.248091 0.245414 0.233898 0.276226 0.372478 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O N C C C C C C 0.260957 -0.080288 -0.114344 -0.044444 0.438821 -0.321865 0.077304 -0.018569 -0.197572 0.00000 -1.47295400e+00 9.21057445e-01 1.61640143e-01 1.13861560e+02 7.16354659e-01 9.84485087e+01 -3.28505628e+00 2.79941407e-01 5.10856636e+01 -5.0636 -0.0019 0.0027 0.0029 8.1500 11.7893 48.3721 97.8972 141.5212 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.3249 97.8350 141.5157 156.4345 222.8895 241.5205 311.8322 346.3926 445.2674 483.0985 518.2181 594.7160 659.3215 669.4506 709.2397 747.0651 771.4166 836.3088 857.6796 932.3950 1013.1143 1039.6454 1055.4290 1070.5287 1126.2040 1183.0144 1219.7898 1229.9713 1293.7448 1319.8278 1356.4216 1404.1420 1422.1116 1441.3513 1445.7668 1462.7479 1467.4898 1478.1454 1563.6026 2937.0788 2982.8886 2986.1786 3050.8024 3060.2204 3060.5777 3092.4066 3228.5485 3297.4273 4.4740 1.0424 3.4881 5.0430 2.7908 3.6226 2.5835 4.4876 3.0407 4.7627 4.8792 4.0243 7.2712 2.3264 1.6058 3.3691 1.2570 3.7322 2.5209 1.8991 3.0289 1.4280 2.1009 1.9743 3.2041 1.1196 1.2073 1.5576 2.7043 1.4434 1.3952 1.2234 1.3213 1.1254 4.0109 1.0446 1.1109 1.0900 6.1187 1.0699 1.0371 1.0613 1.0986 1.0941 1.0982 1.0975 1.0958 1.0665 0.0062 0.0059 0.0412 0.0727 0.0817 0.1245 0.1480 0.3172 0.3552 0.6549 0.7720 0.8386 1.8623 0.6143 0.4759 1.1079 0.4407 1.5380 1.0926 0.9728 1.8317 0.9094 1.3788 1.3331 2.3944 0.9232 1.0584 1.3883 2.6668 1.4814 1.5124 1.4212 1.5744 1.3775 4.9396 1.3168 1.4095 1.4031 8.8137 5.4380 5.4370 5.5761 6.0245 6.0370 6.0608 6.1838 6.7299 6.8322 1.5985 0.6099 1.2003 5.2948 4.2775 1.3156 7.2261 2.1361 4.4648 0.8993 3.6769 4.6387 7.0526 62.5644 77.8377 30.1946 36.7504 26.2653 7.5793 21.6792 28.6606 5.5482 39.2955 27.5966 13.9635 16.6581 16.5332 0.5326 0.6906 2.5488 27.2359 20.0073 154.6915 35.5468 17.7475 14.9750 4.6641 1.8922 15.2997 84.6702 22.3783 23.0325 28.7398 65.4398 18.3409 12.5605 1.1074 235.5906 16 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.02 0.01 0.08 -0.01 -0.01 0.29 -0.02 -0.02 -0.22 0.01 -0.05 -0.22 0.00 -0.02 -0.15 0.02 0.00 0.01 -0.06 0.09 0.00 0.04 0.00 0.15 -0.01 -0.01 -0.12 0.10 -0.28 -0.21 -0.01 0.02 -0.45 -0.05 0.07 -0.04 -0.17 0.30 0.00 -0.13 0.03 0.29 0.22 -0.02 0.27 0.04 0.00 0.01 -0.02 -0.01 -0.15 -0.02 0.02 0.15 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.02 0.01 0.00 0.04 0.00 -0.01 0.03 0.00 -0.03 0.01 -0.46 -0.16 0.32 0.48 0.16 0.27 -0.04 0.00 -0.57 0.01 0.00 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