Gaussian 09 GINC-KIMIK2024 CBGUSER 000223176 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.5627999999999 0 1 AuxInfo=1/0/N:12,10,11,9,7,8,6,5,1,2,3,4/E:(2,3)(5,6)(9,10)(11,12)/CRV:5.1,6.1,11.3,12.3/rA:22SSS3S3SSS1S1CCCCHHHHHHHHHH/rB:;s1;s2;;s5;s3;s4;s1s2s5;s3;s4;s6;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18805.inp" -scrdir="/scratch/" chk=000223176.chk nprocshared=4 mem=7GB #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 000223176 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 32 32 32 32 32 32 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R19 R20 R21 1 1 2 2 3 3 4 4 5 5 6 9 10 10 10 11 11 11 12 12 12 3 9 4 9 7 10 8 11 6 9 12 13 14 15 16 17 18 19 20 21 22 2.1269 1.7974 2.1271 1.8006 1.9627 1.7791 1.9659 1.7838 2.0341 1.8047 1.7916 1.1188 1.0998 1.1022 1.1043 1.1011 1.1033 1.1005 1.1004 1.0998 1.0974 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 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 A31 A32 A33 A34 3 4 1 1 7 2 2 8 6 5 1 1 1 2 2 5 3 3 3 14 14 15 4 4 4 17 17 18 6 6 6 20 20 21 1 2 3 3 3 4 4 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 9 7 10 10 8 11 11 9 12 2 5 13 5 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 102.5624 103.7648 106.6481 101.2398 107.8034 110.0981 95.1211 108.2034 108.0919 106.8756 105.0073 108.1987 113.3894 102.0851 114.2651 112.9726 114.6564 110.5855 110.662 106.304 107.343 106.9024 114.5722 110.0128 111.2779 106.0322 107.4336 107.1236 107.9348 112.5683 112.69 107.6157 107.9653 107.8574 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 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 9 9 3 3 3 9 9 4 4 4 1 1 1 7 7 7 2 2 2 8 8 8 9 6 6 6 5 5 5 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 3 3 9 9 9 4 4 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 9 9 9 12 12 12 7 10 2 5 13 8 11 1 5 13 14 15 16 14 15 16 17 18 19 17 18 19 12 1 2 13 20 21 22 167.3375 -80.0315 107.3135 -144.2469 -18.1028 50.1256 161.6424 -145.7374 101.4282 -20.8705 -47.4458 -167.6028 74.1315 64.307 -55.85 -174.1156 -58.8865 -178.2097 63.2275 54.2332 -65.09 176.3471 -85.9705 84.6603 -164.9047 -41.727 -176.2541 65.1269 -57.1292 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 94 132 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 22 22 22 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= 7750 NPrTT= 33170 LenC2= 6271 LenP2D= 16795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.90D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00383 0.00389 0.00482 0.00567 0.00808 0.01367 0.01427 0.02446 0.03199 0.03880 0.06702 0.06876 0.07444 0.07833 0.07918 0.07967 0.08610 0.09153 0.09980 0.10294 0.10553 0.11148 0.14348 0.14512 0.15730 0.15995 0.16018 0.16022 0.16061 0.16116 0.16283 0.16389 0.17029 0.18069 0.19948 0.20637 0.21388 0.23506 0.25050 0.25608 0.25960 0.26762 0.27478 0.27919 0.28829 0.30556 0.31971 0.33259 0.33307 0.33435 0.33574 0.33614 0.33660 0.33703 0.33761 0.33975 0.34303 0.36146 0.38677 0.49053 RFO step: Lambda=-1.10094178D-06. 1 2 3 0.00319362 0.00000464 0.00000000 0.00000360 0.00000187 0.00000187 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A31 A32 A33 A34 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 4.80018 3.54029 4.96298 3.43283 4.07920 3.59636 4.09070 3.58787 4.29261 3.63180 3.56689 2.15108 2.07476 2.07822 2.07771 2.07673 2.07808 2.07983 2.08548 2.07950 2.07683 1.72923 1.64264 1.98296 1.63842 1.81104 1.77906 1.68047 1.81060 1.78117 1.75864 2.05235 1.80886 1.91075 1.95976 1.88805 1.83118 1.88340 1.86232 1.86404 1.93830 1.94929 1.96105 1.89346 1.86893 1.86491 1.94158 1.94640 1.94448 1.83865 1.91030 1.92322 1.92575 1.92249 1.94081 2.52302 -1.89526 0.96679 3.14060 -1.19619 -0.00264 1.83895 -2.18320 2.00358 -0.00885 -1.06013 3.13878 1.03802 0.95514 -1.12914 3.05329 -0.91556 -3.01278 1.18511 0.89870 -1.19851 2.99937 -1.57376 1.47812 -2.57249 -0.52584 3.13555 1.06507 -1.07441 -0.00005 0.00022 0.00013 0.00006 -0.00004 -0.00003 -0.00032 0.00010 0.00023 -0.00007 -0.00008 0.00009 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00011 0.00017 0.00016 -0.00019 0.00005 -0.00004 0.00007 0.00007 0.00000 0.00001 0.00004 0.00010 -0.00007 -0.00008 0.00000 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00005 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00001 -0.00005 0.00003 -0.00002 -0.00012 -0.00009 -0.00004 -0.00005 -0.00007 0.00008 0.00007 0.00005 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00097 0.00097 -0.00175 0.00071 -0.00020 -0.00053 -0.00117 0.00035 0.00005 -0.00055 -0.00057 -0.00057 0.00000 -0.00012 0.00002 0.00001 0.00001 -0.00008 0.00000 0.00006 -0.00001 -0.00078 0.00044 0.00078 -0.00047 -0.00036 0.00106 -0.00030 -0.00003 -0.00127 0.00018 -0.00062 0.00032 -0.00007 0.00022 0.00016 0.00004 -0.00002 0.00021 0.00011 0.00008 -0.00073 0.00038 -0.00039 0.00002 0.00006 -0.00013 0.00021 0.00021 0.00005 0.00008 0.00024 -0.00023 -0.00002 -0.00011 -0.00042 -0.00091 -0.00058 -0.00044 -0.00026 -0.00018 -0.00010 -0.00135 -0.00151 -0.00178 0.00360 0.00340 0.00279 0.00420 0.00400 0.00339 -0.00106 -0.00070 -0.00099 -0.00005 0.00031 0.00003 0.00021 0.00003 -0.00038 -0.00006 -0.00093 -0.00073 -0.00081 0.00002 0.00035 0.00264 -0.00040 -0.00010 0.00004 -0.00062 0.00032 0.00072 -0.00035 -0.00014 0.00048 0.00007 0.00003 0.00004 -0.00003 0.00000 0.00002 0.00005 0.00001 0.00001 -0.00057 -0.00045 0.00092 -0.00035 0.00042 -0.00098 0.00027 0.00032 0.00022 -0.00007 0.00014 0.00038 -0.00070 0.00013 -0.00010 0.00015 0.00013 0.00005 -0.00016 -0.00002 -0.00007 0.00007 0.00010 -0.00026 -0.00008 0.00021 -0.00002 0.00003 -0.00008 0.00017 0.00017 -0.00021 -0.00009 0.00004 0.00116 0.00165 -0.00077 -0.00020 -0.00013 0.00103 0.00126 -0.00057 -0.00131 -0.00151 0.00013 0.00005 0.00003 0.00107 0.00099 0.00097 0.00048 0.00032 0.00046 -0.00041 -0.00057 -0.00043 -0.00045 -0.00086 -0.00034 -0.00030 -0.00019 0.00001 -0.00027 -0.00095 0.00132 0.00089 0.00031 -0.00030 -0.00049 -0.00178 0.00067 0.00077 -0.00090 -0.00071 -0.00009 0.00006 -0.00009 0.00005 -0.00002 0.00001 -0.00006 0.00005 0.00006 0.00000 -0.00135 -0.00001 0.00170 -0.00083 0.00006 0.00008 -0.00003 0.00029 -0.00105 0.00011 -0.00048 0.00070 -0.00076 0.00035 0.00005 0.00019 0.00011 0.00027 -0.00006 0.00007 -0.00080 0.00045 -0.00028 -0.00024 -0.00003 0.00008 0.00019 0.00024 -0.00003 0.00025 0.00041 -0.00044 -0.00012 -0.00007 0.00073 0.00074 -0.00135 -0.00064 -0.00039 0.00085 0.00116 -0.00193 -0.00282 -0.00328 0.00373 0.00345 0.00282 0.00527 0.00499 0.00436 -0.00058 -0.00038 -0.00053 -0.00046 -0.00026 -0.00040 -0.00024 -0.00084 -0.00072 -0.00036 -0.00113 -0.00072 -0.00107 4.79923 3.54161 4.96387 3.43314 4.07890 3.59587 4.08892 3.58854 4.29338 3.63090 3.56618 2.15099 2.07483 2.07813 2.07776 2.07671 2.07809 2.07977 2.08553 2.07957 2.07683 1.72788 1.64263 1.98466 1.63759 1.81109 1.77914 1.68044 1.81089 1.78012 1.75875 2.05187 1.80957 1.90998 1.96011 1.88810 1.83137 1.88351 1.86259 1.86398 1.93837 1.94850 1.96150 1.89318 1.86868 1.86489 1.94166 1.94659 1.94472 1.83862 1.91055 1.92363 1.92531 1.92237 1.94075 2.52375 -1.89451 0.96545 3.13996 -1.19658 -0.00179 1.84011 -2.18513 2.00076 -0.01214 -1.05639 -3.14095 1.04084 0.96041 -1.12414 3.05765 -0.91615 -3.01316 1.18458 0.89824 -1.19877 2.99897 -1.57400 1.47727 -2.57321 -0.52620 3.13442 1.06435 -1.07548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000317 0.000075 0.008700 0.003193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.680387e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 4 4 5 5 6 9 10 10 10 11 11 11 12 12 12 3 9 4 9 7 10 8 11 6 9 12 13 14 15 16 17 18 19 20 21 22 2.5401 1.8734 2.6263 1.8166 2.1586 1.9031 2.1647 1.8986 2.2716 1.9219 1.8875 1.1383 1.0979 1.0997 1.0995 1.099 1.0997 1.1006 1.1036 1.1004 1.099 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 A31 A32 A33 A34 3 4 1 1 7 2 2 8 6 5 1 1 1 2 2 5 3 3 3 14 14 15 4 4 4 17 17 18 6 6 6 20 20 21 1 2 3 3 3 4 4 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 9 7 10 10 8 11 11 9 12 2 5 13 5 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 99.0774 94.1163 113.6154 93.8747 103.7648 101.9329 96.2838 103.7399 102.0537 100.7626 117.5907 103.6402 109.4778 112.286 108.177 104.9189 107.9109 106.7032 106.8013 111.0567 111.6863 112.3601 108.4873 107.0815 106.8517 111.2445 111.5205 111.4104 105.3472 109.4519 110.1924 110.3372 110.1505 111.2004 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 9 9 3 3 3 9 9 4 4 4 1 1 1 7 7 7 2 2 2 8 8 8 9 6 6 6 5 5 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 3 3 9 9 9 4 4 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 9 9 9 12 12 7 10 2 5 13 8 11 1 5 13 14 15 16 14 15 16 17 18 19 17 18 19 12 1 2 13 20 21 144.5583 -108.5902 55.3933 179.9431 -68.5365 -0.1513 105.3642 -125.0883 114.7964 -0.5073 -60.7409 -180.1609 59.4744 54.7252 -64.6948 174.9405 -52.458 -172.6194 67.9016 51.4916 -68.6698 171.8512 -90.1697 84.6899 -147.3927 -30.1285 179.6537 61.0242 -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 = -0.0001|-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 = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.5627999999999 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0.000000 5.070337 3.404958 3.836946 1.898621 5.903246 6.759695 5.443934 3.200480 4.176695 4.793993 0.000000 3.775457 5.786008 5.966316 6.765425 3.213099 1.887518 6.645444 5.469187 4.018020 7.010973 7.736138 0.000000 2.495532 2.426069 3.537780 2.817132 2.473004 3.024953 5.156680 2.154826 1.138304 4.811029 3.802365 4.007258 0.000000 3.278093 4.761747 2.472334 6.450221 5.970829 7.221407 3.247153 6.790636 4.628133 1.097917 5.803626 6.822885 5.273606 0.000000 4.311334 4.843266 2.456496 6.015182 6.837574 8.114335 3.329514 6.684621 5.179400 1.099748 4.907777 8.025025 5.634198 1.811769 0.000000 3.247359 3.352330 2.457709 5.141755 5.330137 6.924602 4.168662 5.976492 3.847965 1.099475 4.567826 6.998945 4.563740 1.818350 1.827094 0.000000 4.300977 3.318016 2.788772 2.477035 5.634996 6.437151 4.347287 3.225407 3.770573 3.917325 1.098957 7.173720 3.445992 4.887155 4.059174 3.873664 0.000000 5.932360 4.433728 4.569199 2.457759 6.729305 7.326482 5.876872 3.376841 5.051268 5.675432 1.099671 8.348500 4.494647 6.677952 5.685469 5.563825 1.814600 0.000000 5.530874 3.482977 4.246187 2.455122 6.337232 7.479538 5.960233 4.168829 4.652414 4.773563 1.100599 8.453527 4.506415 5.841324 4.773121 4.399168 1.818352 1.817752 0.000000 4.684738 6.721158 6.671093 7.421883 4.200252 2.425542 7.106012 5.879438 4.931772 7.857902 8.380701 1.103587 4.734472 7.662261 8.830370 7.931826 7.816590 8.887967 9.179831 0.000000 2.954092 5.406706 5.030374 6.464286 3.314478 2.481343 5.587263 5.230090 3.613545 6.086167 7.192859 1.100426 3.651750 5.858152 7.076483 6.185565 6.514124 7.826091 7.903061 1.809136 0.000000 4.164352 6.131515 6.550446 7.424535 3.330652 2.490503 7.298585 6.336130 4.471876 7.347639 8.444020 1.099010 4.692385 7.059141 8.406705 7.258456 7.893421 9.138099 9.071122 1.805922 1.814789 0.000000 0.3421624 0.2544259 0.1922854 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= 194 194 195 195 195 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 7750 NPrTT= 33170 LenC2= 6206 LenP2D= 16557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.15D-02 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 190 190 190 190 192 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3341.50568062129 -3341.50791489821 -0.002234276920 -3339.68740813716 1.820506761047 -3341.64355512722 -1.956146990052 -3341.73184402541 -0.088288898195 -3341.84534559125 -0.113501565835 -3341.85691340248 -0.011567811232 -3341.86648016537 -0.009566762889 -3341.86891219097 -0.002432025603 -3341.87026993248 -0.001357741515 -3341.87142166208 -0.001151729598 -3341.87168537983 -0.000263717746 -3341.87175499937 -0.000069619539 -3341.87175773436 -0.000002734994 -3341.87224413322 -0.000486398862 -3341.87224432032 -0.000000187091 -3341.87224385041 0.000000469909 -3341.87224440532 -0.000000554910 -3341.87224444255 -0.000000037236 -3341.87224444282 -0.000000000268 -3341.87224444285 -0.000000000029 -3341.87224444291 -0.000000000064 -3341.87224444291 0.000000000004 -3341.87224444 23 3.334828016192e+03 -1.145794531105e+04 3.018638495383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077855. IVT= 145890 IEndB= 145890 NGot= 939524096 MDV= 720753702 LenX= 720753702 LenY= 720711645 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43340279e+00 7.40982885e-01 5.20452366e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 16 16 16 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000917273 -0.032573139 0.061635041 -0.020795067 0.018889085 0.071604009 0.022261233 -0.001285137 -0.082056173 0.078410858 -0.047269630 -0.012023445 0.050607272 0.002359752 0.049739044 -0.009691900 -0.045811647 -0.061905890 -0.082364942 0.011270637 0.027450727 -0.044723657 0.030126859 -0.070048360 -0.000752674 0.003600302 -0.027232470 0.028170981 0.050121348 0.000465885 0.026062889 0.041920867 0.023581105 -0.034798383 -0.001177786 0.018914909 0.000711907 0.002461196 0.005683795 -0.004339866 -0.006309750 0.004231760 -0.004265470 -0.004824390 -0.002449609 -0.000015556 -0.004899107 -0.001147724 -0.007316901 -0.003614329 -0.002327592 -0.001846340 -0.005963369 -0.003580855 -0.000546215 -0.005032857 0.000379836 0.001553890 -0.001950667 -0.002563875 0.000573437 0.001478102 -0.000909152 0.002187230 -0.001516339 0.002559033 0.082364942 0.030667079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3341.99897051196 -3341.99903333642 -0.000062824452 -3341.99902748388 0.000005852540 -3341.99903406180 -0.000006577926 -3341.99903431092 -0.000000249114 -3341.99909163344 -0.000057322521 -3341.99908762862 0.000004004815 -3341.99908841592 -0.000000787302 -3341.99909144563 -0.000003029704 -3341.99909194719 -0.000000501565 -3341.99909201586 -0.000000068670 -3341.99909201817 -0.000000002304 -3341.99909201869 -0.000000000522 -3341.99909201869 -0.000000000005 -3341.99909201874 -0.000000000043 -3341.99909202 15 3.332329754207e+03 -1.129749724077e+04 2.940913332307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077855. IVT= 145890 IEndB= 145890 NGot= 939524096 MDV= 720753702 LenX= 720753702 LenY= 720711645 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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 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 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174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74119 1.22713 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1.22710 0.98038 1.00767 1.10506 0.92532 1.79901 1.79830 1.79261 0.21224 0.21205 0.21331 0.68316 0.67930 0.59879 0.77661 0.74195 0.63924 1.17457 0.81395 0.69638 1.00706 0.83302 0.79816 0.90870 0.21028 0.19179 0.29029 1.17434 0.81430 0.73164 0.80268 0.95426 0.89070 0.83113 0.23751 0.20065 0.14918 1.17432 0.81429 0.72997 0.82014 0.96687 0.78073 0.93568 0.24099 0.11628 0.22869 1.17429 0.81438 0.72604 0.82117 0.77153 0.96415 0.95262 0.11573 0.25154 0.24207 0.47193 0.18758 0.50205 0.20028 0.50405 0.21747 0.50204 0.21750 0.49903 0.18890 0.50291 0.20515 0.50339 0.22266 0.50338 0.23038 0.50223 0.20411 0.50639 0.21849 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S S S S S S S C C C C H H H H H H H H H H 0.119281 0.134713 0.109042 0.164991 0.156662 0.071872 -0.181241 -0.133319 -0.924198 -0.786407 -0.807958 -0.833536 0.340495 0.297675 0.278482 0.280456 0.312072 0.291940 0.273952 0.266246 0.293655 0.275126 0.00000 4.33527113e-01 1.10011638e+00 5.13735308e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1019 2.7962 1.3058 3.2769 -131.7020 -122.3073 -143.7765 17.4181 -8.7740 4.1185 0.8933 10.2880 -11.1812 17.4181 -8.7740 4.1185 -70.7586 225.3777 354.1285 -63.1561 87.9545 112.1860 -12.2809 66.8275 97.3654 -34.0216 -3004.1772 -4027.4277 -2023.6952 316.7406 -54.5925 399.8506 260.5422 -34.1328 202.8965 -1133.7299 -844.9098 -1008.7108 48.6067 6.6448 137.5652 0 -3341.999092 5.996E-9 9.752E-5 0.6641109,7.6488712,-8.3129821,12.949924,-6.5232874,3.0620133 C01 [X(C4H10S8)] 0.4335271 1.1001164 0.5137353 @ -0.000185827 0.000100586 -0.000030128 -0.000034877 0.000001644 0.000040469 -0.000118046 -0.000077831 -0.000025615 0.000022657 -0.000266802 -0.000269386 0.000094302 0.000216591 0.000142852 -0.000101109 -0.000157194 -0.000198408 0.000077151 0.000061863 -0.000010275 0.000124172 0.000184133 0.000234684 0.000059095 -0.000145948 0.000220419 0.000046422 -0.000007779 -0.000058535 -0.000052919 0.000147896 -0.000031216 0.000133797 0.000014072 0.000062215 -0.000009656 0.000029990 -0.000113887 -0.000015694 -0.000016310 0.000046482 -0.000026819 -0.000004940 -0.000003861 -0.000006351 -0.000028981 0.000027118 0.000018893 -0.000000496 0.000004650 0.000017044 -0.000024848 0.000011929 -0.000002403 -0.000009205 0.000011556 -0.000001976 -0.000003295 -0.000028678 -0.000017878 -0.000003505 -0.000023720 -0.000019974 -0.000009641 -0.000008666 304.5627999999999 AuxInfo=1/0/N:12,9,1,2,6,5;10,7,3;11,8,4/E:(3,4);;/CRV:3.1,4.1;2*2.1/rA:22S1S1SSSSS1S1CCCCHHHHHHHHHH/rB:;;;;s5;s3;s4;s1s2s5;s3;s4;s6;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000223176 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C4H10S8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.5627999999999 0 1 AuxInfo=1/0/N:12,9,1,2,6,5;10,7,3;11,8,4/E:(3,4);;/CRV:3.1,4.1;2*2.1/rA:22S1S1SSSSS1S1CCCCHHHHHHHHHH/rB:;;;;s5;s3;s4;s1s2s5;s3;s4;s6;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25712.inp" -scrdir="/scratch/" chk=000223176-Freq.chk nprocshared=4 mem=7GB #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 000223176 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 32 32 32 32 32 32 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000298 0.000108 0.102266 0.035633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.651437e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1682.2550343331 204 424 204 81 81 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.5627999999999 AuxInfo=1/0/N:12,9,1,2,6,5;10,7,3;11,8,4/E:(3,4);;/CRV:3.1,4.1;2*2.1/rA:22S1S1SSSSS1S1CCCCHHHHHHHHHH/rB:;;;;s5;s3;s4;s1s2s5;s3;s4;s6;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.156293 0.000000 2.540145 3.742101 0.000000 4.782479 2.626295 4.551198 0.000000 2.983544 3.105072 5.156370 4.626656 0.000000 3.944030 4.854822 5.978157 5.455836 2.271552 0.000000 3.937647 5.863378 2.158620 6.360333 6.776745 7.093079 0.000000 4.460755 3.732878 4.573776 2.164708 4.327465 4.206519 5.904602 0.000000 1.873442 1.816576 3.385810 3.298830 1.921867 3.267545 5.195151 3.218862 0.000000 3.275289 4.099621 1.903114 5.579897 5.818091 7.133283 3.199441 6.124842 4.249068 0.000000 5.070337 3.404959 3.836946 1.898621 5.903246 6.759696 5.443934 3.200480 4.176695 4.793994 0.000000 3.775457 5.786008 5.966315 6.765425 3.213099 1.887518 6.645444 5.469187 4.018020 7.010974 7.736139 0.000000 2.495532 2.426069 3.537780 2.817132 2.473003 3.024953 5.156681 2.154826 1.138304 4.811031 3.802365 4.007258 0.000000 3.278093 4.761747 2.472334 6.450220 5.970829 7.221407 3.247153 6.790635 4.628133 1.097917 5.803627 6.822885 5.273606 0.000000 4.311334 4.843266 2.456496 6.015182 6.837574 8.114335 3.329514 6.684621 5.179400 1.099748 4.907777 8.025025 5.634198 1.811770 0.000000 3.247359 3.352330 2.457709 5.141754 5.330137 6.924602 4.168663 5.976491 3.847965 1.099475 4.567827 6.998945 4.563740 1.818350 1.827095 0.000000 4.300978 3.318016 2.788773 2.477035 5.634996 6.437152 4.347288 3.225407 3.770573 3.917326 1.098957 7.173720 3.445992 4.887156 4.059174 3.873665 0.000000 5.932360 4.433728 4.569199 2.457759 6.729304 7.326483 5.876873 3.376840 5.051267 5.675432 1.099671 8.348500 4.494647 6.677952 5.685469 5.563825 1.814600 0.000000 5.530874 3.482977 4.246187 2.455122 6.337231 7.479538 5.960233 4.168829 4.652414 4.773563 1.100599 8.453527 4.506415 5.841324 4.773121 4.399168 1.818352 1.817752 0.000000 4.684738 6.721159 6.671093 7.421883 4.200252 2.425542 7.106012 5.879438 4.931772 7.857902 8.380701 1.103588 4.734472 7.662260 8.830370 7.931826 7.816590 8.887967 9.179831 0.000000 2.954092 5.406707 5.030373 6.464286 3.314478 2.481343 5.587262 5.230089 3.613545 6.086167 7.192859 1.100427 3.651750 5.858151 7.076482 6.185564 6.514124 7.826090 7.903060 1.809136 0.000000 4.164352 6.131515 6.550446 7.424534 3.330652 2.490502 7.298585 6.336130 4.471876 7.347640 8.444020 1.099010 4.692385 7.059141 8.406705 7.258456 7.893422 9.138099 9.071121 1.805921 1.814789 0.000000 C4H10S8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.5627999999999 AuxInfo=1/0/N:12,9,1,2,6,5;10,7,3;11,8,4/E:(3,4);;/CRV:3.1,4.1;2*2.1/rA:22S1S1SSSSS1S1CCCCHHHHHHHHHH/rB:;;;;s5;s3;s4;s1s2s5;s3;s4;s6;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.3421624 0.2544259 0.1922854 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= 7750 NPrTT= 33170 LenC2= 6206 LenP2D= 16557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.15D-02 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 189 189 190 190 190 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3341.62232791577 -3341.64968843949 -0.027360523723 -3339.54098751530 2.108700924193 -3341.47153733929 -1.930549823988 -3338.86296522308 2.608572116207 -3341.66755509302 -2.804589869943 -3340.39980098026 1.267754112759 -3341.96127266829 -1.561471688028 -3341.98566207931 -0.024389411014 -3341.99237060760 -0.006708528299 -3341.99452337140 -0.002152763797 -3341.99357884617 0.000944525234 -3341.99208834415 0.001490502023 -3341.99550118791 -0.003412843766 -3341.99871412898 -0.003212941070 -3341.99904566388 -0.000331534897 -3341.99905950834 -0.000013844461 -3341.99908947355 -0.000029965213 -3341.99906790797 0.000021565578 -3341.99908985336 -0.000021945391 -3341.99908881282 0.000001040541 -3341.99908998116 -0.000001168335 -3341.99909028572 -0.000000304559 -3341.99909029407 -0.000000008351 -3341.99909029487 -0.000000000797 -3341.99909029499 -0.000000000129 -3341.99909029496 0.000000000031 -3341.99909029499 -0.000000000025 -3341.99909029 28 3.332329902704e+03 -1.129749762232e+04 2.940913594986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078183. IVT= 146218 IEndB= 146218 NGot= 939524096 MDV= 720753374 LenX= 720753374 LenY= 720711317 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= 20910 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222938882. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.44D-14 1.45D-09 XBig12= 4.19D+03 3.84D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.44D-14 1.45D-09 XBig12= 5.93D+03 1.76D+01. 66 vectors produced by pass 2 Test12= 1.44D-14 1.45D-09 XBig12= 7.44D+01 1.13D+00. 66 vectors produced by pass 3 Test12= 1.44D-14 1.45D-09 XBig12= 7.74D-02 2.66D-02. 56 vectors produced by pass 4 Test12= 1.44D-14 1.45D-09 XBig12= 3.55D-05 6.61D-04. 10 vectors produced by pass 5 Test12= 1.44D-14 1.45D-09 XBig12= 2.16D-09 4.48D-06. 3 vectors produced by pass 6 Test12= 1.44D-14 1.45D-09 XBig12= 3.52D-13 6.89D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 333 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.150 2.283 227.127 8.095 14.586 196.417 1120.644 81.983 507.923 197.511 115.664 890.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT980.200S Sun Dec 3 20:12:07 2017 -88.19472 -88.18500 -88.13207 -88.11823 -88.11641 -88.10751 -88.10656 -88.07739 -9.99890 -9.95608 -9.94631 -9.92737 -7.79174 -7.78180 -7.73019 -7.71687 -7.71542 -7.70569 -7.70520 -7.67577 -5.81248 -5.80912 -5.80567 -5.80223 -5.79993 -5.79558 -5.75429 -5.74935 -5.74171 -5.73907 -5.73755 -5.73597 -5.73570 -5.73301 -5.72875 -5.72553 -5.72491 -5.72479 -5.72235 -5.71421 -5.71369 -5.70421 -5.69068 -5.68492 -0.79292 -0.77754 -0.76782 -0.72597 -0.66885 -0.66133 -0.65287 -0.64779 -0.58382 -0.57413 -0.55898 -0.51890 -0.44044 -0.42589 -0.42343 -0.41462 -0.41196 -0.39573 -0.39175 -0.39062 -0.37900 -0.37423 -0.36508 -0.34387 -0.33403 -0.33084 -0.31189 -0.30174 -0.29535 -0.25162 -0.24197 -0.23740 -0.22146 -0.21903 -0.21016 -0.20651 -0.19685 -0.17149 -0.15490 -0.11598 -0.10752 -0.08679 -0.04295 -0.03594 -0.03168 -0.00551 -0.00094 0.02845 0.09036 0.09940 0.11486 0.12418 0.13300 0.14201 0.14886 0.14958 0.15953 0.16472 0.20587 0.21349 0.22783 0.23251 0.23846 0.24262 0.25078 0.25489 0.25760 0.29544 0.30293 0.31432 0.40280 0.42764 0.43979 0.45122 0.46241 0.47246 0.48379 0.49141 0.50739 0.52047 0.52383 0.53151 0.53568 0.54341 0.55319 0.56198 0.57518 0.58120 0.59031 0.60823 0.61268 0.63273 0.63617 0.64753 0.66709 0.69312 0.70192 0.71392 0.75199 0.76154 0.80291 0.83718 0.85433 0.87131 0.88618 0.94341 0.99221 1.00708 1.02711 1.04429 1.06510 1.06851 1.08285 1.12790 1.15721 1.19802 4.95423 4.97107 5.03347 5.04353 5.05035 5.05522 5.07106 5.08069 5.09595 5.09955 5.10460 5.10554 5.11416 5.12778 5.13061 5.13692 5.14313 5.15330 5.15883 5.17808 5.18381 5.19822 5.23506 5.28148 7.15073 7.19939 7.21197 7.25952 7.28631 7.33233 7.35406 7.39181 22.49373 22.50342 22.50715 22.52645 191.34229 191.39178 191.41579 191.46973 191.50494 191.56590 191.58534 191.62824 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S S S S S S S C C C C H H H H H H H H H H 0.119219 0.134746 0.109062 0.165000 0.156615 0.071883 -0.181225 -0.133343 -0.924102 -0.786433 -0.808003 -0.833503 0.340469 0.297681 0.278486 0.280462 0.312078 0.291948 0.273957 0.266243 0.293646 0.275114 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S S S S S S S C C C C 0.119219 0.134746 0.109062 0.165000 0.156615 0.071883 -0.181225 -0.133343 -0.583633 0.070196 0.069980 0.001500 0.00000 -8.30416882e-01 6.38311252e-01 7.51881530e-01 3.17150153e+02 2.28344400e+00 2.27126667e+02 8.09528769e+00 1.45860704e+01 1.96416867e+02 -9.6601 -3.3155 -0.0024 0.0018 0.0027 3.4877 16.5632 24.3039 34.5364 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0948 24.1262 34.5218 38.8560 54.0575 61.0605 72.2618 82.0065 106.5902 123.6913 133.4372 158.0887 164.4711 169.9409 176.2503 187.7738 203.8600 210.3155 226.7498 231.4072 237.3116 252.7511 304.4228 326.7837 408.1064 468.2636 474.7329 593.3535 598.3027 600.7912 620.8177 633.8780 722.4799 970.8311 972.7114 974.1495 980.4355 989.3494 996.3909 1103.1917 1231.0260 1330.8442 1340.9538 1342.9641 1424.2540 1426.5152 1430.4380 1431.6649 1436.7781 1455.0664 2537.7189 3002.9338 3015.5710 3023.9374 3122.7766 3147.3665 3154.7856 3159.4964 3162.6254 3173.6350 8.8035 8.9676 7.2557 6.8391 7.3904 6.0790 9.9842 5.3021 10.6377 4.8376 4.0303 1.2642 1.1811 1.3636 3.9408 2.3073 5.6185 5.4082 4.8048 8.2918 9.3761 10.4034 22.6749 19.4051 23.6092 22.0573 21.8930 7.6270 9.4055 8.5844 9.0910 7.0731 10.9749 1.2104 1.2295 1.1971 1.1804 1.2347 1.2223 1.0545 1.0473 1.1264 1.1239 1.1239 1.0509 1.0509 1.0512 1.0511 1.0515 1.0543 1.0763 1.0285 1.0267 1.0262 1.1028 1.1061 1.1057 1.1061 1.1063 1.1062 0.0013 0.0031 0.0051 0.0061 0.0127 0.0134 0.0307 0.0210 0.0712 0.0436 0.0423 0.0186 0.0188 0.0232 0.0721 0.0479 0.1376 0.1409 0.1456 0.2616 0.3111 0.3916 1.2381 1.2209 2.3167 2.8496 2.9071 1.5821 1.9837 1.8256 2.0644 1.6745 3.3752 0.6721 0.6854 0.6693 0.6685 0.7120 0.7149 0.7561 0.9351 1.1754 1.1907 1.1943 1.2560 1.2600 1.2673 1.2693 1.2789 1.3152 4.0837 5.4644 5.5008 5.5289 6.3361 6.4557 6.4838 6.5055 6.5196 6.5646 2.4108 2.0861 1.0955 1.3685 0.9074 0.7341 0.7454 1.8323 0.8723 8.4412 4.1400 4.1209 0.2614 0.5109 0.7522 0.3604 1.4259 0.5704 0.8358 3.1272 7.9699 5.7982 0.8224 6.7374 3.0029 11.3098 31.2989 1.0899 3.0493 0.6164 10.1578 0.8333 39.5516 7.0134 16.4373 5.0891 8.4880 8.0825 8.2213 2.0257 11.7555 9.1499 1.8134 3.1905 31.1668 0.9145 13.9028 5.9017 7.3620 15.2565 9.7500 13.5226 7.1342 7.0686 4.4851 11.6199 1.0707 1.1620 0.5517 0.8758 16 16 16 16 16 16 16 16 6 6 6 6 1 1 1 1 1 1 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