Gaussian 09 GINC-KIMIK2022 CBGUSER 000247100 EM64L-G09RevD.01 28-Jan-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 189.64259999999996 0 1 AuxInfo=1/0/N:9,10,7,6,8,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.1,9.1/rA:14ClSS1O1NC3C3C3CC3HHHH/rB:;;;;s4s5;s2s6;s2s3s5;s5;s1s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3575.inp" -scrdir="/scratch/" chk=000247100.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 000247100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 32 32 16 14 12 12 12 12 12 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 4 5 5 5 6 7 9 9 9 10 10 7 8 8 6 6 8 9 7 10 11 12 13 14 1.7056 1.7555 1.7899 1.6102 1.2062 1.4415 1.384 1.4813 1.4914 1.3344 1.1055 1.1068 1.1055 1.1018 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 7 6 6 8 4 4 5 2 2 6 2 2 3 5 5 5 11 11 12 1 1 7 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 8 8 9 9 5 7 7 6 10 10 3 5 5 11 12 13 12 13 13 7 14 14 94.1854 117.6495 120.4979 121.8527 122.0204 128.0974 109.8822 109.6435 128.3222 122.0343 123.7414 108.6394 127.6192 110.6412 109.9473 110.6449 108.6381 108.2647 108.6436 124.3222 113.6649 122.0129 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 8 8 7 7 8 8 9 9 6 6 9 9 6 6 6 8 8 8 4 4 5 5 2 2 6 6 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 6 10 3 5 4 7 4 7 2 3 2 3 11 12 13 11 12 13 2 10 2 10 1 14 1 14 -0.0345 179.9783 179.9905 0.0289 -179.9893 -0.0102 0.0187 179.9978 -0.0153 -179.9749 179.9767 0.017 119.8299 -0.1716 -120.1821 -60.1618 179.8367 59.8261 -179.9913 -0.0032 0.0312 -179.9807 0.0145 179.9698 -179.9713 -0.0159 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 72 100 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 14 14 14 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= 3240 NPrTT= 15444 LenC2= 2901 LenP2D= 9532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.76D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00616 0.00893 0.01003 0.01093 0.01363 0.01544 0.01783 0.02956 0.02956 0.07433 0.07645 0.11143 0.15976 0.16001 0.16258 0.19468 0.23189 0.23729 0.25000 0.25184 0.25436 0.25866 0.26545 0.28152 0.32061 0.32977 0.33081 0.33090 0.33531 0.34080 0.35840 0.39413 0.44822 0.48619 0.59114 0.94014 RFO step: Lambda=-8.23539627D-07. 1 2 0.00106860 0.00000092 0.00000084 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.38126 3.43553 3.49533 3.17201 2.37663 2.69831 2.63273 2.78742 2.81808 2.56397 2.08313 2.08065 2.08311 2.06449 1.57776 2.06614 2.09663 2.12042 2.15843 2.20749 1.91727 1.94678 2.22226 2.11415 2.14815 1.91683 2.21821 1.91911 1.87189 1.91902 1.92867 1.89643 1.92883 2.14932 2.00127 2.13260 -0.00017 3.14145 3.14119 0.00022 -3.14142 0.00009 0.00028 -3.14141 -0.00022 -3.14116 3.14127 0.00033 2.09661 -0.00123 -2.09921 -1.04488 3.14047 1.04249 3.14159 -0.00003 0.00009 -3.14153 -0.00004 -3.14158 3.14159 0.00004 0.00006 0.00002 -0.00017 -0.00047 -0.00023 0.00001 0.00017 -0.00006 0.00005 -0.00006 -0.00001 0.00001 0.00000 -0.00002 0.00007 0.00005 0.00000 -0.00005 0.00006 0.00000 -0.00006 0.00000 -0.00017 0.00017 0.00002 -0.00005 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00010 0.00012 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00002 -0.00032 -0.00076 0.00003 -0.00028 0.00002 0.00046 0.00011 -0.00021 0.00001 -0.00004 0.00001 -0.00013 0.00012 -0.00006 0.00003 0.00003 -0.00017 -0.00001 0.00018 -0.00026 -0.00053 0.00079 -0.00022 0.00001 0.00021 0.00013 0.00012 0.00013 -0.00018 -0.00001 -0.00019 -0.00035 -0.00061 0.00096 -0.00007 -0.00008 -0.00016 0.00010 0.00010 0.00006 0.00010 0.00006 -0.00011 0.00016 -0.00012 0.00016 0.00002 0.00009 0.00018 0.00003 0.00010 0.00018 -0.00002 -0.00001 0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00021 0.00015 -0.00046 -0.00058 -0.00023 0.00013 0.00035 -0.00054 -0.00004 -0.00004 -0.00003 0.00007 -0.00003 0.00003 0.00020 0.00033 -0.00005 -0.00029 0.00042 -0.00011 -0.00031 0.00005 -0.00043 0.00038 0.00027 -0.00027 0.00001 -0.00030 -0.00024 -0.00024 0.00022 0.00040 0.00015 -0.00003 -0.00039 0.00042 0.00082 0.00067 0.00149 -0.00107 -0.00079 -0.00050 -0.00086 -0.00057 0.00111 -0.00157 0.00118 -0.00150 0.00012 0.00018 0.00028 0.00005 0.00010 0.00020 -0.00008 0.00006 -0.00038 -0.00024 0.00012 0.00000 -0.00004 -0.00016 0.00038 0.00017 -0.00078 -0.00133 -0.00020 -0.00015 0.00037 -0.00008 0.00007 -0.00025 -0.00002 0.00003 -0.00002 -0.00010 0.00032 0.00027 -0.00002 -0.00026 0.00025 -0.00012 -0.00013 -0.00020 -0.00096 0.00116 0.00005 -0.00026 0.00021 -0.00017 -0.00012 -0.00011 0.00004 0.00039 -0.00004 -0.00038 -0.00100 0.00138 0.00075 0.00059 0.00132 -0.00097 -0.00069 -0.00044 -0.00076 -0.00050 0.00100 -0.00141 0.00107 -0.00134 0.00015 0.00027 0.00046 0.00008 0.00020 0.00039 -0.00009 0.00005 -0.00036 -0.00021 0.00011 0.00002 -0.00006 -0.00015 3.38164 3.43570 3.49455 3.17067 2.37643 2.69816 2.63310 2.78734 2.81814 2.56372 2.08311 2.08067 2.08309 2.06439 1.57808 2.06642 2.09661 2.12016 2.15868 2.20737 1.91713 1.94657 2.22130 2.11531 2.14819 1.91657 2.21842 1.91894 1.87177 1.91892 1.92870 1.89682 1.92879 2.14894 2.00027 2.13398 0.00058 -3.14114 -3.14067 -0.00075 3.14108 -0.00035 -0.00048 3.14127 0.00078 3.14062 -3.14084 -0.00100 2.09676 -0.00095 -2.09875 -1.04480 3.14067 1.04287 3.14149 0.00002 -0.00027 3.14145 0.00007 -3.14156 3.14152 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000470 0.000086 0.004485 0.001069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.527146e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 4 5 5 5 6 7 9 9 9 10 10 7 8 8 6 6 8 9 7 10 11 12 13 14 1.7893 1.818 1.8496 1.6786 1.2577 1.4279 1.3932 1.475 1.4913 1.3568 1.1023 1.101 1.1023 1.0925 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 7 6 6 8 4 4 5 2 2 6 2 2 3 5 5 5 11 11 12 1 1 7 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 8 8 9 9 5 7 7 6 10 10 3 5 5 11 12 13 12 13 13 7 14 14 90.3992 118.3812 120.1279 121.4908 123.6687 126.4801 109.8512 111.5421 127.3262 121.1317 123.0798 109.8263 127.0939 109.957 107.2516 109.952 110.5044 108.6574 110.5138 123.1469 114.6644 122.1888 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001 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 8 8 7 7 8 8 9 9 6 6 9 9 6 6 6 8 8 8 4 4 5 5 2 2 6 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 8 8 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 6 10 3 5 4 7 4 7 2 3 2 3 11 12 13 11 12 13 2 10 2 10 1 14 1 -0.0099 -180.0084 -180.0232 0.0123 180.0101 0.0049 0.0159 180.0107 -0.0124 180.025 -180.0182 0.0191 120.1269 -0.0702 -120.2759 -59.8671 179.9357 59.7301 179.9998 -0.0016 0.0052 180.0037 -0.0021 -179.9993 179.9996 -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 = 0.0|-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 0 189.64259999999996 AuxInfo=1/0/N:9,10,7,6,8,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.1,9.1/rA:14ClSS1O1NC3C3C3CC3HHHH/rB:;;;;s4s5;s2s6;s2s3s5;s5;s1s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.384837 0.000000 6.372382 2.999735 0.000000 4.654373 3.841649 4.995711 0.000000 5.082510 2.588972 2.688700 2.318726 0.000000 4.083536 2.658283 3.966213 1.206165 1.441490 0.000000 2.693755 1.755524 4.178144 2.428777 2.400930 1.491409 0.000000 4.975204 1.789903 1.610242 3.531662 1.384018 2.417653 2.596975 0.000000 6.497260 4.027807 3.148707 2.844127 1.481294 2.537607 3.803791 2.504716 0.000000 1.705570 2.787090 5.484345 2.949060 3.662986 2.473124 1.334442 3.922275 4.979993 0.000000 7.076365 4.442637 3.107547 3.603102 2.137966 3.265677 4.421977 2.830072 1.105501 5.621469 0.000000 6.680853 4.693556 4.238803 2.398702 2.130257 2.598298 4.057004 3.408110 1.106835 5.042939 1.797031 0.000000 7.077788 4.442071 3.103275 3.606490 2.138011 3.267810 4.423210 2.827948 1.105500 5.623284 1.791735 1.797092 0.000000 2.373047 3.792808 6.278920 2.726365 4.118852 2.729610 2.133863 4.674997 5.242562 1.101757 5.928875 5.067971 5.931563 0.000000 1.5319506 0.5471284 0.4041898 -10.05009 -10.02181 -9.99255 -9.97698 -9.95261 -9.22736 -7.74528 -7.67752 -7.05265 -7.03985 -7.03816 -5.76776 -5.76242 -5.75511 -5.69997 -5.69491 -5.68747 -1.02778 -0.93431 -0.86097 -0.79998 -0.75807 -0.69433 -0.67292 -0.61109 -0.55727 -0.53236 -0.46628 -0.46345 -0.45894 -0.42455 -0.40433 -0.39879 -0.37962 -0.36580 -0.36417 -0.35413 -0.34744 -0.30257 -0.29621 -0.26344 -0.24973 -0.22529 -0.21407 -0.12535 -0.06457 -0.03196 -0.00522 0.00887 0.03431 0.06820 0.09107 0.10779 0.11103 0.13891 0.15310 0.17770 0.19865 0.21080 0.22301 0.23338 0.25288 0.25294 0.27320 0.29751 0.29938 0.32215 0.33485 0.35003 0.36025 0.36485 0.39180 0.43289 0.44770 0.45789 0.48760 0.51690 0.52662 0.55125 0.55133 0.56592 0.59162 0.60038 0.63149 0.65098 0.65857 0.71635 0.71770 0.75373 0.75484 0.79116 0.82513 0.86237 0.87696 0.89429 0.95694 0.99232 1.00687 1.04282 1.06843 1.12072 1.14609 1.21359 1.37173 1.63521 5.06794 5.08042 5.10098 5.14555 5.19083 5.20893 5.83058 5.86537 5.86833 7.35978 7.54257 8.75666 22.28892 22.39438 22.49418 22.52636 22.66123 31.44803 41.51047 191.60704 191.82919 217.65577 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 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|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 -100.74670 -88.14133 -88.07299 -18.78742 -14.08840 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74383 1.22402 0.97438 1.01022 1.09830 0.90770 1.79250 1.79472 1.80119 0.22737 0.22723 0.22744 0.80176 0.82943 0.90337 0.70204 0.73108 0.93050 0.74109 1.22726 0.97888 1.00558 1.09625 0.86811 1.79053 1.79670 1.80887 0.21121 0.21028 0.20874 0.61005 0.69015 0.83931 0.24897 0.46545 0.85405 0.74103 1.22737 0.97732 1.00879 1.07507 0.84982 1.79715 1.80424 1.79617 0.21176 0.21014 0.21220 0.67623 0.77314 0.65588 0.42959 0.66768 0.68308 1.13245 0.85921 0.97603 0.83030 1.30836 1.08003 1.02060 0.42893 0.18843 0.35111 1.15925 0.83099 0.83039 0.69249 0.97491 0.96848 1.12757 0.12519 -0.00279 0.41080 1.17448 0.81403 0.79605 0.12531 0.86236 0.89485 0.76334 0.11242 0.02041 0.14793 1.17427 0.81401 0.74986 0.48684 0.94145 0.85768 0.85636 -0.09337 -0.05780 0.28244 1.17443 0.81414 0.78526 0.60801 0.94071 0.86974 0.78711 0.11185 0.16486 0.28919 1.17424 0.81440 0.73395 0.70890 0.81283 0.90719 0.96849 0.10443 0.17014 0.21694 1.17433 0.81409 0.74727 0.77115 0.88944 0.91383 0.81337 0.05512 0.14219 0.22542 0.50551 0.23385 0.50164 0.23078 0.50548 0.23386 0.49803 0.19701 -0.2876 1.4870 0.0001 1.5145 -75.1294 -87.3781 -78.9516 5.7272 -0.0049 -0.0010 5.3570 -6.8918 1.5348 5.7272 -0.0049 -0.0010 11.1357 84.4608 0.0601 1.0121 54.3230 0.0114 8.1744 31.5433 0.0249 -0.0071 -2244.1400 -998.8556 -93.3659 57.0801 0.3653 49.1327 0.1274 0.4429 0.1600 -515.2505 -392.1252 -174.4080 0.0171 0.1213 8.0467 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.64259999999996 AuxInfo=1/0/N:9,10,7,6,8,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.1,9.1/rA:14ClSS1O1NC3C3C3CC3HHHH/rB:;;;;s4s5;s2s6;s2s3s5;s5;s1s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.437904 0.000000 6.520239 3.102888 0.000000 4.733444 3.968641 5.114271 0.000000 5.151173 2.666489 2.753060 2.368900 0.000000 4.164927 2.742256 4.030833 1.257656 1.427885 0.000000 2.774401 1.818005 4.256402 2.456764 2.389327 1.491262 0.000000 5.051972 1.849649 1.678553 3.596275 1.393182 2.423012 2.602537 0.000000 6.559316 4.095942 3.177097 2.874629 1.475040 2.515736 3.785198 2.502720 0.000000 1.789287 2.852606 5.589447 2.944297 3.666303 2.481313 1.356794 3.951931 4.970720 0.000000 7.127333 4.490519 3.105345 3.628884 2.121526 3.236960 4.393596 2.810778 1.102347 5.605159 0.000000 6.688194 4.724666 4.257834 2.360981 2.085979 2.524949 3.986467 3.378282 1.101031 4.971748 1.810448 0.000000 7.127947 4.490262 3.103643 3.630216 2.121453 3.237783 4.394135 2.809789 1.102334 5.605983 1.791029 1.810540 0.000000 2.454896 3.855701 6.366663 2.696445 4.110705 2.732521 2.147941 4.691801 5.220542 1.092481 5.901032 4.985864 5.902159 0.000000 1.4702671 0.5291414 0.3900756 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= 126 126 126 126 126 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 3240 NPrTT= 15444 LenC2= 2885 LenP2D= 9461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.87D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 124 124 124 124 124 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1578.24704148708 -1577.99647945334 0.250562033733 -1578.35906222671 -0.362582773365 -1578.38274714139 -0.023684914678 -1578.41874963266 -0.036002491269 -1578.42164442395 -0.002894791297 -1578.42180901541 -0.000164591459 -1578.42188920372 -0.000080188311 -1578.42189483303 -0.000005629306 -1578.42189640122 -0.000001568189 -1578.42192441549 -0.000028014270 -1578.42192423451 0.000000180975 -1578.42192425803 -0.000000023515 -1578.42192462469 -0.000000366664 -1578.42192463283 -0.000000008142 -1578.42192463324 -0.000000000410 -1578.42192463336 -0.000000000117 -1578.42192463337 -0.000000000011 -1578.42192463338 -0.000000000008 -1578.42192463 19 1.574322492332e+03 -5.257409710275e+03 1.344549198360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 939524096 MDV= 900920632 LenX= 900920632 LenY= 900902767 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13149315e-01 5.85025591e-01 4.36798142e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 16 16 8 7 6 6 6 6 6 1 1 1 1 -0.030847775 -0.029691729 0.000020487 -0.015419814 -0.041837964 0.000009921 0.044094852 -0.031434054 -0.000015004 -0.014505099 0.073175018 -0.000009289 0.002302383 0.012196900 -0.000032608 0.016651749 -0.056483970 -0.000043499 0.022793185 0.014292332 0.000003061 -0.022593310 0.031654055 0.000046356 0.001682923 0.002417928 -0.000003911 -0.001865851 0.038937579 0.000015750 -0.001777131 -0.001964963 -0.001105221 -0.004728004 -0.005152201 0.000015900 -0.001805934 -0.001971904 0.001117538 0.006017826 -0.004137030 -0.000019479 0.073175018 0.021725560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1578.43665115204 -1578.43666098651 -0.000009834466 -1578.43665315593 0.000007830580 -1578.43666500481 -0.000011848878 -1578.43666522939 -0.000000224583 -1578.43666525063 -0.000000021242 -1578.43666525500 -0.000000004366 -1578.43666525539 -0.000000000396 -1578.43666525543 -0.000000000032 -1578.43666525543 -0.000000000002 -1578.43666526 10 1.573622490257e+03 -5.227984780312e+03 1.330237124603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 939524096 MDV= 900920632 LenX= 900920632 LenY= 900902767 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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 -100.745162 -88.149689 -88.080472 -18.789422 -14.099642 -10.055182 -10.033486 -10.001466 -9.987359 -9.954398 -9.223860 -7.750690 -7.682234 -7.049665 -7.036386 -7.034984 -5.773273 -5.768853 -5.760510 -5.705366 -5.699779 -5.692358 -1.004479 -0.931745 -0.838810 -0.789367 -0.746535 -0.692833 -0.676491 -0.615483 -0.560060 -0.524650 -0.466334 -0.458855 -0.455246 -0.421400 -0.404103 -0.395051 -0.381953 -0.367108 -0.352580 -0.351630 -0.345359 -0.302721 -0.294018 -0.261342 -0.252210 -0.229456 -0.215867 -0.136001 -0.077990 -0.062132 -0.033219 -0.002324 0.010613 0.056004 0.077004 0.100387 0.103320 0.138951 0.151070 0.171408 0.197964 0.198043 0.217853 0.227396 0.243593 0.253959 0.273650 0.297889 0.299967 0.320781 0.331425 0.346601 0.360440 0.361000 0.390604 0.416028 0.438468 0.456980 0.486029 0.506936 0.517717 0.524851 0.547475 0.561197 0.583287 0.595093 0.625407 0.651544 0.656423 0.709123 0.710728 0.748389 0.748980 0.777535 0.819230 0.858905 0.864079 0.889153 0.952797 0.990458 0.996269 1.043672 1.062117 1.123982 1.139311 1.207714 1.365246 1.638522 5.061728 5.071817 5.096411 5.131869 5.164002 5.190413 5.832281 5.865962 5.869397 7.334696 7.502853 8.720374 22.272761 22.374753 22.483187 22.525840 22.640716 31.436440 41.507724 191.573113 191.777652 217.608756 137.016951 121.095717 121.096053 29.117178 22.045075 15.956835 15.957978 15.955897 15.953394 15.957016 21.398405 18.392815 18.391524 20.479254 20.497476 20.498739 17.454209 17.459867 17.472935 17.450588 17.462277 17.470809 2.424963 2.133930 2.372106 2.213403 2.097932 1.927894 2.078474 2.160029 1.810314 1.502328 1.660317 1.169113 1.807188 2.222292 1.988859 1.207217 1.613313 1.991321 2.056513 1.756854 1.503343 2.380836 1.918019 2.391244 1.976555 1.916900 1.948994 1.916360 1.998638 2.424296 2.618976 2.110983 2.572122 2.030130 2.075645 1.345244 1.706511 1.334265 0.882553 1.455287 1.866268 1.441536 1.731528 1.575482 2.042335 1.279569 1.614589 1.448888 2.182344 1.904819 2.278464 1.960552 1.489951 2.614831 1.470218 3.122011 2.288969 1.993112 2.288434 2.919155 3.137112 2.445036 2.560977 2.743763 2.589000 2.397688 2.694966 2.671648 3.131041 2.667768 2.988997 2.855594 2.643762 2.903002 2.795179 3.118032 3.043471 2.834665 2.831893 2.922096 2.818432 2.527967 3.743864 2.798261 2.768507 2.764841 3.949810 5.171910 13.836909 13.893162 13.852789 13.862155 13.904945 13.889709 16.514391 16.536883 16.539424 29.725812 29.840020 34.816636 57.403893 57.396525 57.393934 57.393248 57.398504 80.073744 105.844426 495.119304 495.385587 561.855462 1.573622490257D+03 PT328.600S 2018-01-28T22:32:52.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S S O N C C C C C H H H H 0.072938 0.348530 0.203353 -0.175459 -0.117278 0.288829 -0.011735 -0.545308 -0.611510 -0.546201 0.260641 0.267580 0.260659 0.304960 0.00000 -10.05518 -10.03349 -10.00147 -9.98736 -9.95440 -9.22386 -7.75069 -7.68223 -7.04966 -7.03639 -7.03498 -5.77327 -5.76885 -5.76051 -5.70537 -5.69978 -5.69236 -1.00448 -0.93174 -0.83881 -0.78937 -0.74653 -0.69283 -0.67649 -0.61548 -0.56006 -0.52465 -0.46633 -0.45886 -0.45525 -0.42140 -0.40410 -0.39505 -0.38195 -0.36711 -0.35258 -0.35163 -0.34536 -0.30272 -0.29402 -0.26134 -0.25221 -0.22946 -0.21587 -0.13600 -0.07799 -0.06213 -0.03322 -0.00232 0.01061 0.05600 0.07700 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74385 1.22400 0.97469 1.01046 1.09851 0.91647 1.79177 1.79382 1.80145 0.22781 0.22768 0.22768 0.78747 0.81330 0.90354 0.72805 0.75481 0.94642 0.74113 1.22719 0.97981 1.00515 1.10333 0.88342 1.78966 1.79469 1.80917 0.21166 0.21085 0.20894 0.59336 0.65981 0.83941 0.28609 0.46916 0.87003 0.74107 1.22732 0.97796 1.00855 1.08124 0.86131 1.79530 1.80378 1.79625 0.21199 0.21030 0.21240 0.65270 0.76553 0.65238 0.44443 0.70195 0.70461 1.13255 0.85913 0.97950 0.85576 1.30300 1.04192 1.02219 0.44303 0.21167 0.36732 1.15925 0.83098 0.83250 0.68843 0.98206 0.96823 1.11927 0.10700 -0.00643 0.40648 1.17453 0.81408 0.79517 0.14769 0.85559 0.88195 0.75671 0.11059 0.00214 0.15900 1.17438 0.81402 0.74911 0.51600 0.92962 0.83584 0.84057 -0.10038 -0.04390 0.28155 1.17459 0.81416 0.77802 0.64998 0.90992 0.84373 0.76124 0.12453 0.14613 0.28924 1.17424 0.81437 0.73676 0.70838 0.81526 0.90610 0.97255 0.09899 0.16298 0.21474 1.17446 0.81408 0.74816 0.79504 0.86205 0.89541 0.79375 0.04992 0.13876 0.22918 0.50619 0.23124 0.50356 0.22854 0.50619 0.23124 0.49957 0.19490 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S S O N C C C C C H H H H 0.028214 0.317138 0.150910 -0.216049 -0.087785 0.302543 0.003189 -0.491550 -0.604369 -0.500817 0.262565 0.267905 0.262569 0.305536 0.00000 -2.73012463e-02 5.20336710e-01 -1.58748538e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0694 1.3226 -0.0004 1.3244 -76.1133 -87.5644 -79.5716 5.5866 -0.0040 0.0024 4.9698 -6.4813 1.5115 5.5866 -0.0040 0.0024 12.9538 84.1672 0.0315 -0.0980 55.3710 -0.0013 8.2286 32.7848 0.0253 -0.0037 -2329.1409 -1037.6373 -94.6085 59.0254 0.3299 53.9773 0.2572 0.3591 0.2486 -532.9125 -406.1644 -181.8973 0.0469 0.1002 10.0298 0 -1578.4366653 6.752E-9 1.457E-4 3.6949012,-4.8186825,1.1237813,4.1535224,-0.002961,0.0017796 C01 [X(C5H4Cl1N1O1S2)] -0.0273012 0.5203367 -0.0001587 @ -0.000059756 -0.000027688 0.000000195 0.000122565 0.000073782 -0.000015413 -0.000389524 0.000261690 -0.000018627 0.000006935 -0.000233668 0.000006750 -0.000052686 0.000147702 -0.000009217 0.000073265 0.000304300 -0.000016755 -0.000089174 0.000114043 0.000003176 0.000329595 -0.000527984 0.000055916 0.000019108 -0.000062473 -0.000000548 0.000195514 -0.000011447 -0.000002573 -0.000026473 0.000001809 0.000011585 -0.000010477 0.000005014 -0.000002851 -0.000024955 0.000010313 -0.000013369 -0.000093937 -0.000055392 0.000001731 189.64259999999996 AuxInfo=1/0/N:9,10,7,6,8,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.1,9.1/rA:14ClSS1O1NC3C3C3CC3HHHH/rB:;;;;s4s5;s2s6;s2s3s5;s5;s1s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000247100 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H4ClNOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.64259999999996 0 1 AuxInfo=1/0/N:9,10,7,6,8,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.1,9.1/rA:14ClSS1O1NC3C3C3CC3HHHH/rB:;;;;s4s5;s2s6;s2s3s5;s5;s1s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3928.inp" -scrdir="/scratch/" chk=000247100-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 000247100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 32 32 16 14 12 12 12 12 12 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 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 (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| 0.000562 0.000150 0.004292 0.001385 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.003493e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 745.6884738429 132 292 132 49 49 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.64259999999996 AuxInfo=1/0/N:9,10,7,6,8,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.1,9.1/rA:14ClSS1O1NC3C3C3CC3HHHH/rB:;;;;s4s5;s2s6;s2s3s5;s5;s1s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.437903 0.000000 6.520238 3.102888 0.000000 4.733444 3.968641 5.114271 0.000000 5.151173 2.666490 2.753060 2.368900 0.000000 4.164926 2.742257 4.030833 1.257656 1.427885 0.000000 2.774401 1.818005 4.256402 2.456764 2.389328 1.491262 0.000000 5.051972 1.849650 1.678553 3.596275 1.393182 2.423012 2.602537 0.000000 6.559316 4.095943 3.177097 2.874629 1.475040 2.515736 3.785199 2.502720 0.000000 1.789286 2.852606 5.589447 2.944297 3.666303 2.481313 1.356794 3.951931 4.970720 0.000000 7.127333 4.490519 3.105344 3.628884 2.121525 3.236960 4.393596 2.810777 1.102347 5.605159 0.000000 6.688193 4.724666 4.257834 2.360981 2.085979 2.524950 3.986468 3.378282 1.101032 4.971749 1.810449 0.000000 7.127947 4.490262 3.103643 3.630216 2.121453 3.237783 4.394136 2.809789 1.102333 5.605983 1.791028 1.810540 0.000000 2.454896 3.855701 6.366663 2.696445 4.110705 2.732521 2.147940 4.691801 5.220543 1.092481 5.901032 4.985864 5.902159 0.000000 C5H4ClNOS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.64259999999996 AuxInfo=1/0/N:9,10,7,6,8,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.1,9.1/rA:14ClSS1O1NC3C3C3CC3HHHH/rB:;;;;s4s5;s2s6;s2s3s5;s5;s1s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;; 1.4702669 0.5291414 0.3900756 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= 3240 NPrTT= 15444 LenC2= 2885 LenP2D= 9461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.87D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 124 124 124 124 124 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1578.25580369621 -1577.64913842206 0.606665274149 -1578.12793632759 -0.478797905526 -1578.42662763508 -0.298691307490 -1578.41005601510 0.016571619974 -1578.42987192778 -0.019815912683 -1578.43644075242 -0.006568824637 -1578.43645930692 -0.000018554502 -1578.43649390985 -0.000034602926 -1578.43649773120 -0.000003821353 -1578.43666759970 -0.000169868501 -1578.43666748795 0.000000111754 -1578.43666734464 0.000000143306 -1578.43666777014 -0.000000425497 -1578.43666779098 -0.000000020841 -1578.43666779243 -0.000000001453 -1578.43666779253 -0.000000000097 -1578.43666779254 -0.000000000012 -1578.43666779255 -0.000000000006 -1578.43666779 19 1.573622504642e+03 -5.227984761114e+03 1.330237114837e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779929. IVT= 72646 IEndB= 72646 NGot= 939524096 MDV= 900920420 LenX= 900920420 LenY= 900902555 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= 8778 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39711784. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 9.04D-15 2.22D-09 XBig12= 8.72D+02 2.59D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.04D-15 2.22D-09 XBig12= 1.85D+02 2.78D+00. 42 vectors produced by pass 2 Test12= 9.04D-15 2.22D-09 XBig12= 2.78D+00 2.71D-01. 42 vectors produced by pass 3 Test12= 9.04D-15 2.22D-09 XBig12= 4.98D-03 1.17D-02. 38 vectors produced by pass 4 Test12= 9.04D-15 2.22D-09 XBig12= 3.41D-06 2.65D-04. 13 vectors produced by pass 5 Test12= 9.04D-15 2.22D-09 XBig12= 6.20D-10 5.11D-06. 2 vectors produced by pass 6 Test12= 9.04D-15 2.22D-09 XBig12= 2.45D-13 9.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 221 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.890 -16.438 116.737 0.004 -0.001 42.593 469.541 -91.043 286.379 0.015 -0.010 62.410 (Enter /mnt/data/applications/G09/g09/l716.exe) PT344.800S 2018-01-28T22:34:34.000+01:00 -100.74516 -88.14969 -88.08048 -18.78942 -14.09964 -10.05518 -10.03349 -10.00147 -9.98736 -9.95440 -9.22386 -7.75069 -7.68224 -7.04966 -7.03638 -7.03498 -5.77327 -5.76885 -5.76051 -5.70537 -5.69978 -5.69236 -1.00448 -0.93174 -0.83881 -0.78937 -0.74653 -0.69283 -0.67649 -0.61548 -0.56006 -0.52465 -0.46633 -0.45885 -0.45525 -0.42140 -0.40410 -0.39505 -0.38195 -0.36711 -0.35258 -0.35163 -0.34536 -0.30272 -0.29402 -0.26134 -0.25221 -0.22946 -0.21587 -0.13600 -0.07799 -0.06213 -0.03322 -0.00232 0.01061 0.05600 0.07701 0.10039 0.10332 0.13895 0.15107 0.17140 0.19796 0.19804 0.21785 0.22740 0.24359 0.25396 0.27364 0.29788 0.29997 0.32078 0.33142 0.34660 0.36044 0.36100 0.39060 0.41603 0.43847 0.45699 0.48603 0.50694 0.51772 0.52485 0.54748 0.56120 0.58330 0.59509 0.62542 0.65154 0.65643 0.70912 0.71074 0.74840 0.74898 0.77756 0.81923 0.85891 0.86408 0.88915 0.95279 0.99046 0.99625 1.04367 1.06211 1.12398 1.13931 1.20772 1.36524 1.63852 5.06173 5.07182 5.09640 5.13187 5.16401 5.19043 5.83229 5.86597 5.86941 7.33470 7.50286 8.72038 22.27276 22.37475 22.48319 22.52584 22.64072 31.43644 41.50772 191.57311 191.77765 217.60876 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S S O N C C C C C H H H H 0.028217 0.317180 0.150907 -0.216043 -0.087743 0.302514 0.003151 -0.491599 -0.604362 -0.500771 0.262563 0.267898 0.262567 0.305523 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl S S O N C C C C C 0.028217 0.317180 0.150907 -0.216043 -0.087743 0.302514 0.003151 -0.491599 0.188665 -0.195248 0.00000 -3.82776779e-02 5.19564848e-01 1.75780271e-04 1.90890185e+02 -1.64382805e+01 1.16736809e+02 4.41842437e-03 -5.61861791e-04 4.25933505e+01 -4.0340 0.0011 0.0017 0.0022 7.2263 9.6454 66.4012 102.2230 103.3132 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 66.3882 102.2210 103.3131 122.6616 185.7238 241.1577 247.6565 270.7111 320.9490 396.2292 422.4064 460.3549 520.3137 531.5411 580.4753 679.7937 705.5890 786.2803 816.8001 913.8873 955.0578 1099.2140 1124.4264 1127.0281 1239.5860 1273.2086 1323.6379 1437.0705 1466.4066 1475.0910 1605.6207 1624.4092 3009.7431 3107.6350 3131.0473 3194.1128 13.0140 5.6837 19.9018 1.0308 6.7191 7.4878 4.8418 13.8475 4.4108 17.5670 5.4743 8.1788 17.9057 9.7952 7.8687 7.6595 4.6604 6.2100 1.5427 5.9864 4.4175 6.9466 2.4187 1.3149 1.2539 4.2375 5.6484 1.2768 1.0421 1.0618 10.0721 10.9072 1.0322 1.1024 1.1027 1.0936 0.0338 0.0350 0.1252 0.0091 0.1366 0.2566 0.1750 0.5979 0.2677 1.6250 0.5755 1.0212 2.8561 1.6306 1.5621 2.0855 1.3670 2.2620 0.6064 2.9458 2.3740 4.9453 1.8017 0.9841 1.1352 4.0473 5.8306 1.5536 1.3202 1.3613 15.2988 16.9571 5.5087 6.2727 6.3691 6.5734 0.4625 4.9142 0.3888 0.0224 2.8636 2.5072 3.1019 0.5429 4.0092 5.6942 0.7505 43.1866 1.4068 4.6348 13.8132 4.5570 31.0869 123.4730 25.2596 0.1796 27.1275 4.2164 214.2845 0.4191 2.1640 348.2880 95.5851 85.4389 21.8399 44.6017 223.8100 126.5485 14.1148 10.4094 0.1846 14.1005 17 16 16 8 7 6 6 6 6 6 1 1 1 1 0.00 0.00 0.28 0.00 0.00 -0.43 0.00 0.00 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