Gaussian 09 GINC-KIMIK2069 CBGUSER 000194038 EM64L-G09RevD.01 21-Oct-2017 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 210.48819999999995 0 1 AuxInfo=1/0/N:9,7,10,8,5,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClClClSC3C3C3C3C3C3HHH/rB:;;;s4;s1s5;s5;s2s6;s8;s3s7s9;s7;s9;s4;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15419.inp" -scrdir="/scratch/" chk=000194038.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 000194038 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 35 32 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 4 5 5 6 7 7 8 9 9 6 8 10 5 13 6 7 8 10 11 9 10 12 1.7082 1.712 1.7204 1.7562 1.3511 1.4013 1.3998 1.4053 1.3968 1.091 1.3956 1.398 1.092 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 5 4 4 6 1 1 5 5 5 10 2 2 6 8 8 10 3 3 7 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 6 7 7 5 8 8 10 11 11 6 9 9 10 12 12 7 9 9 99.1293 119.1139 120.7426 120.1435 122.211 118.3344 119.4545 118.9726 121.3838 119.6436 119.3415 119.3014 121.3571 117.8448 120.971 121.1842 118.9687 118.8039 122.2274 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 13 13 4 4 7 7 4 4 6 6 1 1 5 5 5 5 11 11 2 2 6 6 8 8 12 12 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 10 6 7 1 8 1 8 10 11 10 11 2 9 2 9 3 9 3 9 10 12 10 12 3 7 3 7 -179.9878 0.017 0.0168 -179.9859 -179.988 0.0094 179.9962 -0.0003 0.001 -179.9955 -0.015 179.9855 179.9875 -0.012 179.9897 -0.0095 -0.0137 179.9871 -179.9957 0.0037 0.0038 -179.9968 -179.9921 0.0071 0.0085 -179.9923 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 68 100 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 13 13 13 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= 3403 NPrTT= 15791 LenC2= 2981 LenP2D= 9579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.78D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00950 0.01873 0.02043 0.02063 0.02082 0.02098 0.02109 0.02123 0.02125 0.02133 0.15167 0.15980 0.16008 0.16796 0.23484 0.24842 0.25000 0.25000 0.25154 0.25419 0.26898 0.29698 0.30421 0.34175 0.34562 0.34675 0.34738 0.42200 0.42622 0.45280 0.46004 0.48707 0.50262 RFO step: Lambda=-5.33298498D-06. 1 2 0.00112513 0.00000086 0.00000071 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 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 3.41247 3.41646 3.43094 3.45800 2.62194 2.68141 2.67605 2.66922 2.65661 2.06711 2.66289 2.65804 2.06410 1.65931 2.06736 2.13134 2.08448 2.08089 2.11047 2.09182 2.08103 2.10926 2.09289 2.10695 2.05965 2.11658 2.05709 2.10466 2.12143 2.07416 2.07367 2.13536 -3.13402 0.00784 0.00000 3.14128 3.14134 -0.00057 -3.14108 0.00086 0.00078 -3.14047 -0.00033 3.14122 3.14158 -0.00006 3.14153 -0.00038 -0.00041 3.14087 -3.14118 0.00048 0.00046 -3.14107 3.14104 -0.00024 -0.00062 3.14129 -0.00015 -0.00015 0.00043 -0.00080 -0.00034 0.00020 0.00026 -0.00045 -0.00017 -0.00018 0.00047 -0.00009 -0.00021 -0.00004 0.00031 -0.00032 0.00001 0.00033 -0.00035 0.00001 -0.00027 0.00030 -0.00003 -0.00006 -0.00011 0.00017 -0.00038 0.00024 0.00014 -0.00031 -0.00014 0.00045 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00056 0.00056 0.00061 0.00015 -0.00016 -0.00046 -0.00016 -0.00031 -0.00012 -0.00010 -0.00001 -0.00027 -0.00009 0.00029 -0.00012 0.00014 -0.00002 -0.00053 0.00036 0.00017 -0.00038 0.00020 0.00018 0.00017 -0.00038 0.00021 -0.00067 0.00036 0.00031 -0.00037 -0.00031 0.00068 0.00019 0.00023 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00028 -0.00029 0.00153 -0.00266 -0.00127 0.00064 0.00073 -0.00088 -0.00031 -0.00054 0.00116 -0.00010 -0.00064 -0.00048 0.00125 -0.00135 0.00010 0.00135 -0.00136 0.00001 -0.00107 0.00163 -0.00057 -0.00016 -0.00052 0.00068 -0.00153 0.00111 0.00042 -0.00126 -0.00055 0.00180 -0.00057 -0.00038 -0.00009 0.00010 -0.00027 -0.00009 -0.00004 -0.00004 0.00015 0.00015 0.00011 0.00019 -0.00007 0.00001 -0.00011 -0.00014 -0.00011 -0.00014 0.00009 0.00008 0.00001 0.00000 0.00002 0.00005 0.00003 0.00006 0.00028 0.00027 0.00215 -0.00251 -0.00143 0.00018 0.00057 -0.00119 -0.00044 -0.00064 0.00115 -0.00037 -0.00073 -0.00019 0.00113 -0.00122 0.00008 0.00081 -0.00100 0.00019 -0.00145 0.00183 -0.00038 0.00001 -0.00090 0.00089 -0.00220 0.00146 0.00074 -0.00163 -0.00086 0.00249 -0.00038 -0.00015 -0.00008 0.00011 -0.00030 -0.00011 -0.00004 -0.00004 0.00018 0.00019 0.00013 0.00020 -0.00006 0.00000 -0.00012 -0.00016 -0.00012 -0.00016 0.00008 0.00008 0.00002 0.00002 0.00001 0.00006 0.00002 0.00006 3.41274 3.41672 3.43309 3.45549 2.62051 2.68159 2.67662 2.66803 2.65617 2.06648 2.66404 2.65767 2.06336 1.65912 2.06850 2.13012 2.08456 2.08170 2.10947 2.09201 2.07959 2.11109 2.09251 2.10696 2.05875 2.11747 2.05489 2.10613 2.12217 2.07253 2.07281 2.13784 -3.13440 0.00768 -0.00008 3.14139 3.14104 -0.00067 -3.14112 0.00082 0.00096 -3.14028 -0.00019 3.14141 3.14152 -0.00006 3.14141 -0.00054 -0.00053 3.14071 -3.14110 0.00056 0.00048 -3.14105 3.14105 -0.00018 -0.00060 3.14135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000800 0.000220 0.003727 0.001125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.277601e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 4 5 5 6 7 7 8 9 9 6 8 10 5 13 6 7 8 10 11 9 10 12 1.8058 1.8079 1.8156 1.8299 1.3875 1.4189 1.4161 1.4125 1.4058 1.0939 1.4091 1.4066 1.0923 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 5 4 4 6 1 1 5 5 5 10 2 2 6 8 8 10 3 3 7 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 6 7 7 5 8 8 10 11 11 6 9 9 10 12 12 7 9 9 95.0712 118.4513 122.1167 119.432 119.2261 120.9212 119.8527 119.2345 120.8518 119.9137 120.7195 118.0092 121.2714 117.8625 120.5883 121.5491 118.8406 118.8125 122.3469 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004 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 13 13 4 4 7 7 4 4 6 6 1 1 5 5 5 5 11 11 2 2 6 6 8 8 12 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 6 7 1 8 1 8 10 11 10 11 2 9 2 9 3 9 3 9 10 12 10 12 3 7 3 -179.5659 0.4491 -0.0002 179.9821 179.9853 -0.0324 -179.9705 0.0493 0.0445 -179.9356 -0.0187 179.9786 179.9993 -0.0034 179.9964 -0.0218 -0.0233 179.9585 -179.9765 0.0275 0.0261 -179.9699 179.9683 -0.0135 -0.0358 -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 0 210.48819999999995 AuxInfo=1/0/N:9,7,10,8,5,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClClClSC3C3C3C3C3C3HHH/rB:;;;s4;s1s5;s5;s2s6;s8;s3s7s9;s7;s9;s4;/rC:;;;;;;;;;;;;; 0.000000 3.054943 0.000000 6.207827 5.369130 0.000000 3.167535 5.412165 5.431246 0.000000 2.726438 3.995219 3.988590 1.756164 0.000000 1.708217 2.695096 4.500519 2.728072 1.401283 0.000000 4.017766 4.507275 2.690446 2.748998 1.399840 2.427596 0.000000 2.677945 1.712017 3.975417 4.036012 2.423832 1.405261 2.795281 0.000000 3.990220 2.686552 2.689231 4.576738 2.820713 2.442075 2.447088 1.395645 0.000000 4.487509 3.972421 1.720399 4.038051 2.409314 2.780128 1.396784 2.392701 1.398035 0.000000 4.902579 5.598076 2.825098 2.923441 2.177309 3.425108 1.091049 3.886059 3.425447 2.156132 0.000000 4.847702 2.850339 2.850614 5.668709 3.912683 3.434183 3.436799 2.169967 1.091975 2.174362 4.324081 0.000000 4.451709 6.356448 5.130229 1.351146 2.379636 3.685050 2.689301 4.801187 4.985453 4.085939 2.330214 6.045459 0.000000 0.8664596 0.5861243 0.3496204 -9.98470 -9.98328 -9.97486 -9.93995 -9.93740 -9.20973 -9.20774 -9.20515 -7.72080 -7.03532 -7.03331 -7.03056 -7.02146 -7.02073 -7.01962 -7.01863 -7.01697 -7.01638 -5.74414 -5.73793 -5.72946 -0.88078 -0.84421 -0.82426 -0.79017 -0.74341 -0.68301 -0.66926 -0.58399 -0.55818 -0.49151 -0.48330 -0.44899 -0.42429 -0.42054 -0.40819 -0.38426 -0.37252 -0.35379 -0.33483 -0.32996 -0.30310 -0.30093 -0.28904 -0.27584 -0.26639 -0.22916 -0.21449 -0.06743 -0.06202 -0.03638 -0.01139 0.01669 0.04041 0.05814 0.06990 0.12371 0.13914 0.15393 0.18205 0.21968 0.24901 0.26256 0.30967 0.31159 0.32306 0.32654 0.32868 0.33506 0.37267 0.37480 0.38187 0.38452 0.39129 0.39797 0.43238 0.45696 0.47422 0.48023 0.49267 0.53997 0.54078 0.54638 0.58966 0.62013 0.63663 0.64261 0.64743 0.67780 0.70349 0.71263 0.71462 0.74114 0.75474 0.81356 0.84883 0.88068 0.90727 0.93141 0.96913 1.00533 1.03308 1.10507 1.12597 1.19977 1.23714 1.36811 5.06796 5.12116 5.17199 5.83406 5.85299 5.85571 5.87065 5.87770 5.88715 5.89188 5.90294 5.94588 7.39350 8.74689 8.86862 8.96945 22.22178 22.49352 22.54728 22.63202 22.65126 22.76760 191.65587 217.64326 217.79025 217.89975 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 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|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 -100.72851 -100.72648 -100.72396 -88.11626 -9.98782 -9.98470 -9.98328 -9.97486 -9.93995 -9.93740 -9.20973 -9.20774 -9.20515 -7.72080 -7.03532 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0.10512 0.09856 -0.08368 -0.08689 -0.16109 0.00007 -0.00009 -0.19625 -0.18758 -0.00083 -0.39021 0.30779 -0.63101 0.14082 0.02672 -0.68565 -0.34847 -0.38178 -0.36581 -0.24373 0.25395 0.08200 -0.14071 -0.11842 -0.07599 0.00001 -0.03558 0.15928 -0.00001 0.00908 0.00001 -0.00337 -0.00001 0.00056 0.00632 -0.00070 0.01204 0.02699 0.02393 0.00277 0.00994 0.00831 0.00358 -0.00069 0.00598 0.00123 -0.00314 0.00403 0.00466 0.00054 0.00181 0.00001 0.00001 0.00002 0.00028 0.00020 -0.00034 0.00103 -0.00083 -0.00050 0.00028 0.00039 0.00016 0.00061 0.00420 -0.00006 0.00012 0.00016 0.00000 0.00065 0.00000 0.00005 0.00000 0.00019 0.00351 -0.00185 0.00000 0.00018 -0.00634 -0.00862 -0.01179 0.02748 -0.02418 0.02675 -0.05020 0.01763 0.05163 -0.00524 0.12720 -0.10313 -0.04729 -0.00002 0.09226 0.08102 0.00002 -0.00004 -0.14407 0.00002 -0.06186 -0.00181 0.07838 -0.00001 0.00000 0.00004 0.00022 0.00015 -0.23081 1.16515 0.26032 -0.51194 -0.07078 0.00000 0.17636 0.07948 0.21362 0.39952 0.45966 -0.00002 -0.21260 0.03550 -0.00015 -0.00017 0.22911 0.09034 -0.02626 -0.08568 0.13839 0.06671 -0.00024 -0.00028 0.00788 -0.35050 -0.44574 -0.09253 -0.00004 0.08948 0.00717 0.00018 0.21448 0.35788 0.00544 0.07725 -0.15048 0.00014 -0.00009 0.58344 -0.05732 -0.00098 0.93969 -0.54004 1.50832 -0.30717 -0.40865 0.32097 0.40053 0.66110 0.60460 -0.09481 -0.45433 -0.19529 0.16962 0.13957 -0.01778 -0.00004 0.05977 -0.38254 0.00003 -0.05935 -0.00006 0.02125 0.00005 -0.00532 -0.04062 -0.01845 -0.08017 -0.28544 -0.03079 -0.02702 -0.00849 0.00509 -0.03772 0.04630 -0.02266 0.00340 0.01720 -0.05868 -0.00842 -0.00534 -0.00304 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74382 1.22402 0.97469 1.00918 1.09463 0.91397 1.78245 1.80399 1.80232 0.22831 0.22649 0.22732 0.67288 0.94777 0.91850 0.49908 0.90791 0.94485 0.74382 1.22403 0.97454 1.00959 1.09228 0.91958 1.79908 1.78762 1.80213 0.22694 0.22797 0.22743 0.88459 0.73790 0.91510 0.82942 0.60217 0.94913 0.74382 1.22404 0.97439 1.00987 1.08909 0.92535 1.78282 1.80373 1.80240 0.22825 0.22675 0.22752 0.67772 0.94131 0.91721 0.51133 0.94946 0.95990 0.74102 1.22739 0.97701 1.00833 1.07926 0.88846 1.79766 1.78919 1.81110 0.21029 0.21206 0.20927 0.70286 0.58847 0.85923 0.57169 0.27472 0.97494 1.17431 0.81396 0.74364 0.61625 0.92949 0.87801 0.81921 -0.01307 -0.12817 0.25429 1.17424 0.81394 0.73694 0.65023 0.80658 0.93539 0.89181 -0.02987 -0.05356 0.23852 1.17429 0.81408 0.74659 0.49262 0.90021 0.92972 0.81766 -0.01579 0.13151 0.22243 1.17434 0.81392 0.75098 0.58939 0.92823 0.83334 0.84671 -0.02520 -0.10686 0.24522 1.17430 0.81408 0.74820 0.49773 0.90067 0.93562 0.80843 0.01677 0.12675 0.21511 1.17437 0.81399 0.75654 0.58928 0.80041 0.96365 0.83675 -0.06267 -0.00785 0.24972 0.51213 0.22928 0.50727 0.20985 0.50997 0.37071 -1.4199 1.4404 -0.0579 2.0234 -90.4015 -76.7411 -87.8743 -1.9939 0.1651 -0.5689 -5.3958 8.2646 -2.8687 -1.9939 0.1651 -0.5689 -30.6355 21.2788 10.2360 -27.2152 -10.1268 3.6424 -12.5081 -5.9124 1.2585 0.8098 -1998.8038 -1319.2452 -102.4554 -19.3575 9.3236 -21.5176 23.0350 10.0121 35.7327 -582.6171 -359.5441 -275.8570 11.1323 3.7877 -6.5561 0 0 0 0 0 0 0 0 0 0 0 0 0 210.48819999999995 AuxInfo=1/0/N:9,7,10,8,5,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClClClSC3C3C3C3C3C3HHH/rB:;;;s4;s1s5;s5;s2s6;s8;s3s7s9;s7;s9;s4;/rC:;;;;;;;;;;;;; 0.000000 3.263965 0.000000 6.421277 5.533220 0.000000 3.172585 5.589420 5.618095 0.000000 2.788627 4.124488 4.102059 1.829892 0.000000 1.805800 2.805827 4.615521 2.799268 1.418939 0.000000 4.107423 4.625641 2.781192 2.847662 1.416104 2.448163 0.000000 2.806673 1.807912 4.085427 4.122401 2.450269 1.412489 2.817909 0.000000 4.125366 2.765321 2.781419 4.679652 2.850392 2.459106 2.463886 1.409141 0.000000 4.605726 4.069887 1.815577 4.143489 2.434379 2.799952 1.405816 2.411797 1.406573 0.000000 4.977276 5.719140 2.899143 3.012481 2.188754 3.447044 1.093869 3.911590 3.446083 2.169477 0.000000 4.984998 2.889405 2.928432 5.771814 3.942662 3.448500 3.455764 2.178348 1.092273 2.186149 4.348539 0.000000 4.475969 6.499663 5.226075 1.387470 2.392159 3.718050 2.711578 4.839837 5.023643 4.117249 2.345941 6.085164 0.000000 0.8179726 0.5510717 0.3292528 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= 130 130 130 130 130 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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= 3403 NPrTT= 15791 LenC2= 2952 LenP2D= 9429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.65D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 129 129 129 129 129 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -2007.83520750449 -2007.85511256008 -0.019905055592 -2007.96752096395 -0.112408403873 -2007.97580299495 -0.008282031001 -2007.99467652149 -0.018873526540 -2007.99552894136 -0.000852419866 -2007.99560495477 -0.000076013409 -2007.99560682699 -0.000001872217 -2007.99560795523 -0.000001128245 -2007.99566024719 -0.000052291956 -2007.99566054730 -0.000000300108 -2007.99566049383 0.000000053468 -2007.99566056263 -0.000000068807 -2007.99566056639 -0.000000003753 -2007.99566056647 -0.000000000083 -2007.99566056649 -0.000000000019 -2007.99566056650 -0.000000000010 -2007.99566057 17 2.002794418024e+03 -6.437150594746e+03 1.587686597935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418540. IVT= 77364 IEndB= 77364 NGot= 402653184 MDV= 356577385 LenX= 356577385 LenY= 356557900 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.58639530e-01 5.66679341e-01 -2.27717088e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 17 16 6 6 6 6 6 6 1 1 1 0.050137430 0.007090959 -0.000718697 0.019364635 -0.044291029 0.001953016 -0.046278939 0.000442009 0.000345405 0.036075979 0.017770431 -0.001137403 -0.010494983 -0.003112070 0.000224464 -0.032540528 -0.006056835 0.000542864 -0.007024832 -0.001106251 0.000110136 -0.016986018 0.025555052 -0.001093598 -0.004352566 -0.004160864 0.000226777 0.026783803 -0.000075800 -0.000209263 -0.000708877 0.001571056 -0.000080264 0.000105594 -0.000256658 0.000025828 -0.014080699 0.006630000 -0.000189266 0.050137430 0.017448700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2008.01251198714 -2008.01255522710 -0.000043239962 -2008.01254637216 0.000008854948 -2008.01256103224 -0.000014660079 -2008.01262596720 -0.000064934969 -2008.01262595839 0.000000008811 -2008.01262580615 0.000000152240 -2008.01262630527 -0.000000499116 -2008.01262632716 -0.000000021890 -2008.01262632756 -0.000000000401 -2008.01262632762 -0.000000000057 -2008.01262632763 -0.000000000016 -2008.01262632763 0.000000000002 -2008.01262633 13 2.001940270587e+03 -6.388370749924e+03 1.563786438359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418540. IVT= 77364 IEndB= 77364 NGot= 402653184 MDV= 356577385 LenX= 356577385 LenY= 356557900 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= 9591 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 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 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 -100.729307 -100.727106 -100.725301 -88.124641 -10.002547 -9.999509 -9.996975 -9.987812 -9.951975 -9.949781 -9.208133 -9.205992 -9.204286 -7.726489 -7.034356 -7.032264 -7.030282 -7.019944 -7.019501 -7.017904 -7.017230 -7.016187 -7.015830 -5.749904 -5.744642 -5.735046 -0.861893 -0.820857 -0.803604 -0.776574 -0.739056 -0.687528 -0.676345 -0.583676 -0.562325 -0.489233 -0.479327 -0.439697 -0.419369 -0.416976 -0.400535 -0.382899 -0.368600 -0.342727 -0.336097 -0.326437 -0.299557 -0.297660 -0.289870 -0.279163 -0.269841 -0.238240 -0.222406 -0.076822 -0.076263 -0.073017 -0.035305 -0.024842 0.005107 0.020429 0.058419 0.115460 0.131389 0.153130 0.179155 0.215056 0.246033 0.251757 0.303460 0.308240 0.319333 0.321268 0.324820 0.339315 0.363065 0.365970 0.369973 0.380662 0.386455 0.397559 0.430377 0.441101 0.472944 0.478101 0.484011 0.534990 0.535353 0.540507 0.582832 0.604033 0.620751 0.644773 0.648932 0.675161 0.700700 0.706629 0.711644 0.730523 0.756656 0.804094 0.850511 0.859383 0.885730 0.917280 0.963001 0.985017 1.012868 1.098414 1.117192 1.187329 1.229946 1.351729 5.063639 5.108454 5.149062 5.836711 5.842178 5.854773 5.872937 5.873404 5.886991 5.888093 5.900299 5.946824 7.363109 8.712409 8.815582 8.903843 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 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0.81400 0.75202 0.62809 0.76019 0.95033 0.82843 -0.04480 -0.03559 0.24796 0.50943 0.23014 0.50543 0.20649 0.49464 0.38922 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl S C C C C C C H H H 0.028957 0.004125 -0.032776 0.069223 -0.117823 -0.100599 -0.187188 -0.018214 -0.235235 -0.075124 0.260431 0.288077 0.116146 0.00000 -5.76544585e-01 6.34550916e-01 -2.27874164e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4654 1.6129 -0.0579 2.1799 -91.3508 -76.9807 -88.5743 -1.3151 0.1341 -0.5742 -5.7156 8.6546 -2.9390 -1.3151 0.1341 -0.5742 -30.4351 21.7767 10.5228 -27.6816 -8.4226 3.6141 -13.3832 -6.0140 1.4306 0.7753 -2124.1026 -1394.5740 -104.0632 -24.6649 10.0647 -29.2218 25.3577 11.3177 38.4716 -614.1142 -382.8947 -291.3245 11.5291 4.0420 -10.3386 0 -2008.0126263 4.135E-9 4.176E-4 -4.2493827,6.4344862,-2.1851035,-0.9777183,0.0997159,-0.4268944 C01 [X(C6H3Cl3S1)] -0.5765446 0.6345509 -0.0227874 @ -0.000152639 -0.000192347 0.000004682 -0.000081831 0.000129124 -0.000011525 -0.000426828 0.000045994 0.000003598 -0.000840017 -0.000363526 0.000032423 0.000720957 0.000425703 -0.000014374 -0.000012937 -0.000334312 0.000016925 -0.000628470 0.000605466 -0.000027019 0.000828610 0.000577723 -0.000035049 -0.000934347 -0.000666066 0.000033887 0.001246924 0.000025187 -0.000008748 -0.000046301 -0.000241199 0.000011562 0.000068678 0.000206182 -0.000014161 0.000258200 -0.000217929 0.000007799 210.48819999999995 AuxInfo=1/0/N:9,7,10,8,5,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClClClSC3C3C3C3C3C3HHH/rB:;;;s4;s1s5;s5;s2s6;s8;s3s7s9;s7;s9;s4;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000194038 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6H3Cl3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.48819999999995 0 1 AuxInfo=1/0/N:9,7,10,8,5,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClClClSC3C3C3C3C3C3HHH/rB:;;;s4;s1s5;s5;s2s6;s8;s3s7s9;s7;s9;s4;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15736.inp" -scrdir="/scratch/" chk=000194038-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 000194038 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 35 32 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 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 (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| 0.001239 0.000418 0.013329 0.003145 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.419935e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 814.6314326186 138 300 138 53 53 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 210.48819999999995 AuxInfo=1/0/N:9,7,10,8,5,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClClClSC3C3C3C3C3C3HHH/rB:;;;s4;s1s5;s5;s2s6;s8;s3s7s9;s7;s9;s4;/rC:;;;;;;;;;;;;; 0.000000 3.263964 0.000000 6.421277 5.533220 0.000000 3.172586 5.589420 5.618095 0.000000 2.788628 4.124488 4.102058 1.829892 0.000000 1.805801 2.805826 4.615521 2.799268 1.418939 0.000000 4.107424 4.625640 2.781191 2.847663 1.416104 2.448163 0.000000 2.806674 1.807912 4.085426 4.122401 2.450269 1.412489 2.817908 0.000000 4.125367 2.765320 2.781419 4.679652 2.850391 2.459105 2.463885 1.409141 0.000000 4.605727 4.069887 1.815576 4.143490 2.434380 2.799952 1.405816 2.411796 1.406572 0.000000 4.977276 5.719139 2.899142 3.012481 2.188754 3.447043 1.093869 3.911589 3.446082 2.169477 0.000000 4.984998 2.889405 2.928432 5.771813 3.942661 3.448499 3.455763 2.178347 1.092273 2.186148 4.348538 0.000000 4.475969 6.499662 5.226075 1.387470 2.392159 3.718050 2.711578 4.839837 5.023643 4.117249 2.345941 6.085163 0.000000 C6H3Cl3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 210.48819999999995 AuxInfo=1/0/N:9,7,10,8,5,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClClClSC3C3C3C3C3C3HHH/rB:;;;s4;s1s5;s5;s2s6;s8;s3s7s9;s7;s9;s4;/rC:;;;;;;;;;;;;; 0.8179727 0.5510717 0.3292528 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= 3403 NPrTT= 15791 LenC2= 2952 LenP2D= 9429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.65D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 129 129 129 129 129 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -2007.87257880602 -2007.88322071604 -0.010641910025 -2007.97622078754 -0.093000071491 -2007.99180522045 -0.015584432912 -2008.01146242517 -0.019657204722 -2008.01236069301 -0.000898267838 -2008.01255364562 -0.000192952618 -2008.01255792635 -0.000004280723 -2008.01255917440 -0.000001248049 -2008.01262365819 -0.000064483788 -2008.01262390291 -0.000000244726 -2008.01262376535 0.000000137566 -2008.01262393582 -0.000000170479 -2008.01262393964 -0.000000003819 -2008.01262393978 -0.000000000140 -2008.01262393984 -0.000000000055 -2008.01262393983 0.000000000007 -2008.01262393984 -0.000000000004 -2008.01262394 18 2.001940211758e+03 -6.388370630099e+03 1.563786361782e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418760. IVT= 77584 IEndB= 77584 NGot= 402653184 MDV= 356577165 LenX= 356577165 LenY= 356557680 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= 9591 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47345447. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.07D-14 2.38D-09 XBig12= 3.20D+02 1.01D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.07D-14 2.38D-09 XBig12= 5.08D+01 1.25D+00. 39 vectors produced by pass 2 Test12= 1.07D-14 2.38D-09 XBig12= 7.79D-01 1.61D-01. 39 vectors produced by pass 3 Test12= 1.07D-14 2.38D-09 XBig12= 2.12D-03 6.39D-03. 39 vectors produced by pass 4 Test12= 1.07D-14 2.38D-09 XBig12= 1.05D-06 1.60D-04. 14 vectors produced by pass 5 Test12= 1.07D-14 2.38D-09 XBig12= 1.26D-10 2.02D-06. 2 vectors produced by pass 6 Test12= 1.07D-14 2.38D-09 XBig12= 2.26D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 211 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.416 1.015 137.563 0.041 -0.035 37.865 299.504 1.021 266.095 0.136 -0.058 52.082 (Enter /mnt/data/applications/G09/g09/l716.exe) PT311.400S 2017-10-21T15:38:38.000+02:00 -100.72931 -100.72711 -100.72530 -88.12464 -10.00255 -9.99951 -9.99698 -9.98781 -9.95198 -9.94978 -9.20814 -9.20599 -9.20429 -7.72649 -7.03436 -7.03226 -7.03028 -7.01995 -7.01950 -7.01791 -7.01723 -7.01619 -7.01583 -5.74990 -5.74464 -5.73505 -0.86189 -0.82086 -0.80360 -0.77657 -0.73906 -0.68753 -0.67635 -0.58368 -0.56233 -0.48923 -0.47933 -0.43970 -0.41937 -0.41698 -0.40054 -0.38290 -0.36860 -0.34273 -0.33610 -0.32644 -0.29956 -0.29766 -0.28987 -0.27916 -0.26984 -0.23824 -0.22241 -0.07682 -0.07626 -0.07302 -0.03531 -0.02484 0.00511 0.02043 0.05842 0.11546 0.13139 0.15313 0.17914 0.21505 0.24603 0.25176 0.30346 0.30824 0.31933 0.32127 0.32481 0.33931 0.36306 0.36597 0.36995 0.38066 0.38644 0.39755 0.43037 0.44110 0.47294 0.47810 0.48401 0.53499 0.53535 0.54050 0.58283 0.60403 0.62075 0.64478 0.64893 0.67516 0.70070 0.70663 0.71164 0.73052 0.75665 0.80410 0.85052 0.85938 0.88573 0.91728 0.96300 0.98501 1.01285 1.09839 1.11719 1.18732 1.22995 1.35172 5.06362 5.10845 5.14905 5.83672 5.84219 5.85477 5.87294 5.87341 5.88699 5.88809 5.90030 5.94683 7.36310 8.71241 8.81558 8.90384 22.20495 22.47557 22.53402 22.61370 22.62935 22.74147 191.61592 217.59839 217.72121 217.81714 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl S C C C C C C H H H 0.028970 0.004120 -0.032770 0.069241 -0.117842 -0.100631 -0.187130 -0.018211 -0.235253 -0.075143 0.260420 0.288082 0.116147 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl S C C C C C C 0.028970 0.004120 -0.032770 0.185388 -0.117842 -0.100631 0.073290 -0.018211 0.052829 -0.075143 0.00000 5.67268306e-01 -6.43289216e-01 3.36951544e-03 1.51416088e+02 1.01493777e+00 1.37563346e+02 4.12192954e-02 -3.49104034e-02 3.78646969e+01 -0.0020 0.0011 0.0020 4.3122 7.0169 8.8893 73.6869 130.7715 175.1605 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 73.6860 130.7707 175.1602 185.1419 191.2707 199.2093 256.9400 298.9951 310.1536 349.9279 412.4446 486.1261 509.6488 540.5186 547.8809 689.3993 755.8039 777.8235 838.2958 847.1453 910.7513 999.4514 1105.7502 1152.3530 1192.3351 1359.7282 1362.2995 1399.5574 1553.4004 1565.4780 2429.1905 3162.5511 3186.7224 22.5566 13.2444 18.2069 17.2938 4.6549 27.7820 1.0574 8.3978 27.1379 25.7501 8.0964 6.2961 4.9881 4.8140 8.9308 4.9107 10.8016 10.8006 1.4355 1.4046 1.1155 8.2330 1.8346 4.7599 1.5528 4.1658 5.4063 3.0378 7.4358 9.1726 1.0378 1.0927 1.0938 0.0722 0.1334 0.3291 0.3493 0.1003 0.6496 0.0411 0.4423 1.5381 1.8577 0.8115 0.8766 0.7634 0.8287 1.5795 1.3751 3.6354 3.8500 0.5943 0.5939 0.5452 4.8454 1.3216 3.7241 1.3007 4.5379 5.9114 3.5059 10.5717 13.2445 3.6081 6.4393 6.5443 0.3314 0.0007 0.9344 0.7155 0.0120 0.2605 26.0120 1.7537 0.2208 0.4568 2.2077 4.0711 0.5122 7.7136 33.5911 7.0299 68.2241 28.3481 26.3945 19.6867 6.3627 36.4916 31.7289 7.7001 18.1519 27.5649 28.5750 98.5246 60.6568 105.0928 20.8508 0.1640 3.0134 17 17 17 16 6 6 6 6 6 6 1 1 1 0.00 0.00 0.57 0.00 0.00 -0.34 0.00 0.00 0.25 0.00 0.00 -0.35 0.00 0.00 -0.11 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.53 0.00 0.00 0.04 0.00 0.00 0.20 0.00 0.00 0.26 0.00 0.00 0.21 0.00 0.00 -0.29 0.00 0.00 -0.27 0.00 0.00 -0.38 0.00 0.00 -0.30 0.00 0.00 -0.38 0.00 0.00 -0.34 0.00 0.00 -0.30 0.00 0.00 -0.30 0.00 0.00 0.12 -0.02 -0.14 0.00 0.35 0.00 0.00 0.00 0.47 0.00 -0.33 0.02 0.00 -0.03 -0.14 0.00 -0.01 -0.12 0.00 0.00 -0.19 0.00 0.01 -0.14 0.00 -0.02 -0.20 0.00 -0.01 -0.16 0.00 -0.02 -0.21 0.00 -0.01 -0.21 0.00 -0.50 -0.21 0.01 -0.21 0.03 0.00 0.33 0.26 0.00 -0.16 0.00 0.00 0.33 -0.32 0.00 -0.12 0.00 0.00 -0.18 0.00 0.00 -0.13 0.03 -0.01 -0.12 0.00 0.00 -0.13 -0.02 0.01 -0.12 0.01 0.00 -0.12 0.04 -0.01 -0.14 -0.02 0.01 0.62 0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.16 0.00 0.00 -0.01 0.00 0.00 -0.34 0.00 0.00 0.16 0.00 0.00 0.34 0.00 0.00 0.01 0.00 0.00 -0.61 0.00 0.00 0.58 0.00 0.00 0.03 0.02 0.69 0.00 -0.12 -0.32 0.00 0.02 0.24 0.00 0.07 -0.30 0.00 -0.05 -0.18 0.00 0.00 -0.14 0.00 -0.01 -0.14 0.00 0.05 -0.19 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