Gaussian 09 GINC-KIMIK2032 CBGUSER 000241163 EM64L-G09RevD.01 19-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 167.59559999999993 0 1 AuxInfo=1/0/N:7,10,6,5,9,8,1,3,4,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:17ClSN2N2C3C3CC3C3CHHHHHHH/rB:;;;s3;s5;s5;s2s3s4;s1s4s6;s2;s6;s7;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17156.inp" -scrdir="/scratch/" chk=000241163.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 000241163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 10 10 10 9 8 10 5 8 8 9 6 7 9 11 12 13 14 15 16 17 1.7192 1.7508 1.7988 1.3656 1.3653 1.3683 1.3596 1.4146 1.4875 1.3979 1.0862 1.1007 1.105 1.1007 1.0994 1.0994 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 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 8 5 8 3 3 6 5 5 9 5 5 5 12 12 13 2 2 3 1 1 4 2 2 2 15 15 16 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 8 9 6 7 7 9 11 11 12 13 14 13 14 14 3 4 4 4 6 6 15 16 17 16 17 17 103.9159 117.2018 115.6056 121.036 117.5188 121.4452 117.0975 121.2418 121.6608 111.4373 112.0343 111.4399 107.0327 107.5914 107.0407 115.0076 119.2237 125.7687 117.085 119.6245 123.2904 112.1158 112.1309 107.8873 106.8987 108.8709 108.8622 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 10 10 8 8 8 8 8 5 5 9 9 8 8 3 3 7 7 3 3 3 6 6 6 5 5 11 11 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 10 10 10 5 5 8 8 8 8 9 9 6 6 6 6 7 7 7 7 7 7 9 9 9 9 3 4 15 16 17 6 7 2 4 2 3 1 6 9 11 9 11 12 13 14 12 13 14 1 4 1 4 -179.9815 0.0275 60.1183 -60.146 179.987 -0.0052 179.9954 -179.9834 0.0069 179.9773 -0.0127 179.9991 0.0174 0.0097 -179.9832 -179.9909 0.0162 -119.7994 0.0945 120.0006 60.2012 -179.9048 -59.9988 -179.9976 -0.0164 -0.0047 179.9765 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 81 102 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 17 17 17 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= 16519 LenC2= 3136 LenP2D= 10510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.54D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.00931 0.01021 0.01504 0.01836 0.01981 0.02025 0.02135 0.02151 0.02162 0.07379 0.07481 0.09933 0.10396 0.12610 0.16000 0.16000 0.16000 0.16000 0.16032 0.16176 0.19902 0.24298 0.25000 0.25000 0.25000 0.25120 0.25124 0.25915 0.29385 0.31501 0.33139 0.33608 0.33642 0.33738 0.33748 0.33982 0.34312 0.35487 0.41797 0.44909 0.49274 0.50631 0.51823 0.52980 RFO step: Lambda=-5.39610377D-05 EMin= 3.86295335D-03 1 2 3 0.00327455 0.00000988 0.00000000 0.00001299 0.00000979 0.00000979 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.43702 3.42572 3.54573 2.58319 2.58304 2.58272 2.54122 2.69356 2.85531 2.65780 2.06458 2.09036 2.07853 2.09032 2.07773 2.07769 2.08380 1.75385 2.04002 2.01673 2.11338 2.05244 2.11737 2.02998 2.12386 2.12934 1.93634 1.90941 1.93668 1.90500 1.87060 1.90510 2.00393 2.07680 2.20245 2.03710 2.08228 2.16381 1.92267 1.92207 1.83836 1.91387 1.93291 1.93297 3.13860 -0.00270 1.05808 -1.05511 -3.13999 -0.00001 3.14094 3.14158 -0.00032 -3.14142 0.00049 3.14149 -0.00035 0.00012 3.14140 -3.14080 0.00047 -2.10090 0.00178 2.10480 1.04005 -3.14045 -1.03743 3.14140 0.00007 0.00013 -3.14121 0.00154 -0.00135 0.00122 0.00045 -0.00096 0.00048 -0.00131 0.00019 -0.00038 -0.00074 -0.00090 -0.00047 0.00008 -0.00047 -0.00050 -0.00049 -0.00088 0.00021 0.00029 0.00021 -0.00015 -0.00024 0.00039 -0.00046 0.00023 0.00023 -0.00007 0.00084 -0.00009 -0.00043 0.00015 -0.00043 0.00038 0.00016 -0.00054 0.00052 -0.00116 0.00064 -0.00044 -0.00039 0.00003 0.00032 0.00023 0.00022 0.00005 0.00003 -0.00007 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00005 0.00004 0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00567 0.00359 0.00453 0.00007 -0.00028 -0.00060 -0.00161 0.00016 0.00081 -0.00041 0.00011 0.00002 -0.00016 0.00002 -0.00027 -0.00027 0.00024 -0.00134 -0.00014 -0.00046 0.00030 -0.00019 -0.00011 -0.00134 0.00068 0.00065 -0.00070 -0.00137 -0.00070 0.00148 -0.00004 0.00148 0.00001 -0.00006 0.00004 -0.00044 -0.00114 0.00158 -0.00241 -0.00243 -0.00148 0.00250 0.00187 0.00188 -0.00017 -0.00017 0.00008 0.00019 0.00014 0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00049 0.00000 0.00049 -0.00051 -0.00002 0.00047 0.00001 0.00000 0.00002 0.00002 0.00343 -0.00575 0.00384 0.00101 -0.00170 0.00140 -0.00188 0.00075 -0.00113 -0.00116 -0.00263 -0.00134 0.00024 -0.00134 -0.00136 -0.00133 -0.00283 0.00096 0.00170 0.00085 -0.00050 -0.00105 0.00155 -0.00126 0.00063 0.00063 0.00002 0.00571 -0.00013 -0.00355 0.00124 -0.00355 0.00157 0.00069 -0.00226 0.00258 -0.00406 0.00148 -0.00170 -0.00134 0.00071 0.00073 0.00082 0.00072 0.00443 0.00367 -0.00146 -0.00040 -0.00096 0.00011 0.00082 -0.00060 0.00023 0.00030 -0.00056 0.00011 0.00057 -0.00008 0.00022 -0.00082 -0.00052 0.00038 -0.00031 -0.00110 0.00109 0.00040 -0.00038 0.00019 -0.00028 -0.00011 -0.00058 0.00910 -0.00215 0.00837 0.00108 -0.00198 0.00080 -0.00349 0.00091 -0.00032 -0.00158 -0.00253 -0.00132 0.00008 -0.00132 -0.00164 -0.00160 -0.00259 -0.00038 0.00156 0.00039 -0.00020 -0.00124 0.00144 -0.00259 0.00131 0.00128 -0.00069 0.00433 -0.00083 -0.00208 0.00119 -0.00208 0.00159 0.00064 -0.00222 0.00213 -0.00520 0.00307 -0.00415 -0.00380 -0.00079 0.00319 0.00267 0.00257 0.00427 0.00350 -0.00137 -0.00021 -0.00082 0.00012 0.00081 -0.00062 0.00021 0.00033 -0.00054 0.00010 0.00056 -0.00009 0.00020 -0.00080 -0.00051 -0.00011 -0.00031 -0.00060 0.00059 0.00038 0.00009 0.00020 -0.00028 -0.00009 -0.00056 3.44612 3.42356 3.55410 2.58427 2.58106 2.58352 2.53773 2.69447 2.85499 2.65622 2.06205 2.08905 2.07861 2.08900 2.07609 2.07609 2.08121 1.75347 2.04157 2.01712 2.11318 2.05119 2.11882 2.02739 2.12517 2.13062 1.93565 1.91374 1.93585 1.90292 1.87178 1.90302 2.00551 2.07744 2.20023 2.03923 2.07708 2.16687 1.91852 1.91826 1.83757 1.91706 1.93557 1.93554 -3.14032 0.00079 1.05671 -1.05532 -3.14081 0.00011 -3.14144 3.14096 -0.00011 -3.14110 -0.00005 3.14159 0.00021 0.00004 -3.14159 3.14158 -0.00004 -2.10101 0.00147 2.10420 1.04063 -3.14007 -1.03735 -3.14158 -0.00021 0.00004 3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001539 0.000487 0.009220 0.003275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.408081e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 4 4 5 5 6 6 7 7 7 10 10 10 9 8 10 5 8 8 9 6 7 9 11 12 13 14 15 16 17 1.8188 1.8128 1.8763 1.367 1.3669 1.3667 1.3448 1.4254 1.511 1.4064 1.0925 1.1062 1.0999 1.1061 1.0995 1.0995 1.1027 -DE/DX = 0.0015|-DE/DX = -0.0013|-DE/DX = 0.0012|-DE/DX = 0.0004|-DE/DX = -0.001|-DE/DX = 0.0005|-DE/DX = -0.0013|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0009 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 8 5 8 3 3 6 5 5 9 5 5 5 12 12 13 2 2 3 1 1 4 2 2 2 15 15 16 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 8 9 6 7 7 9 11 11 12 13 14 13 14 14 3 4 4 4 6 6 15 16 17 16 17 17 100.4883 116.8845 115.5502 121.0875 117.5959 121.3166 116.3094 121.6882 122.0024 110.9441 109.401 110.9635 109.1487 107.1772 109.1541 114.8165 118.9921 126.1914 116.717 119.3059 123.9771 110.1606 110.1264 105.3303 109.6565 110.7475 110.751 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0012|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002 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 10 10 8 8 8 8 8 5 5 9 9 8 8 3 3 7 7 3 3 3 6 6 6 5 5 11 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 8 8 10 10 10 5 5 8 8 8 8 9 9 6 6 6 6 7 7 7 7 7 7 9 9 9 3 4 15 16 17 6 7 2 4 2 3 1 6 9 11 9 11 12 13 14 12 13 14 1 4 1 -180.1714 -0.155 60.6235 -60.4534 -179.9082 -0.0004 -180.0371 179.9994 -0.0184 -179.9903 0.0282 179.9944 -0.0199 0.007 -180.011 180.0452 0.0271 -120.3729 0.1022 120.5964 59.5902 -179.9347 -59.4405 -180.0108 0.0038 0.0073 -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 = 0.0|-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 0 0 0 167.59559999999993 AuxInfo=1/0/N:7,10,6,5,9,8,1,3,4,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:17ClSN2N2C3C3CC3C3CHHHHHHH/rB:;;;s3;s5;s5;s2s3s4;s1s4s6;s2;s6;s7;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.324066 0.000000 4.475501 2.636300 0.000000 2.633054 2.697493 2.433080 0.000000 3.993473 3.911187 1.365559 2.791214 0.000000 2.699207 4.468971 2.420305 2.426722 1.414631 0.000000 5.230752 5.067216 2.440181 4.278226 1.487504 2.531674 0.000000 3.887966 1.750778 1.365261 1.368265 2.330916 2.719006 3.685716 0.000000 1.719238 3.935016 2.756418 1.359627 2.399308 1.397860 3.783061 2.308400 0.000000 5.155131 1.798791 4.064531 2.904316 5.121613 5.238690 6.469612 2.795651 4.256356 0.000000 2.874910 5.555137 3.405618 3.408127 2.185170 1.086219 2.774954 3.805218 2.174362 6.277147 0.000000 5.448300 5.755827 3.178616 4.800672 2.149634 2.860495 1.100673 4.338682 4.160960 7.096900 2.844315 0.000000 6.128262 4.969866 2.539888 4.784206 2.160349 3.456611 1.105035 3.902370 4.559487 6.562749 3.847479 1.773449 0.000000 5.446933 5.757531 3.179826 4.800789 2.149661 2.859207 1.100665 4.339617 4.160253 7.098006 2.841787 1.776295 1.773535 0.000000 4.786318 2.435858 4.322483 2.825191 5.232320 5.171294 6.626462 3.022797 4.085016 1.099408 6.155258 7.324403 6.823478 7.107786 0.000000 4.786224 2.436053 4.323084 2.825397 5.232844 5.171659 6.627042 3.023263 4.085145 1.099405 6.155661 7.107327 6.824565 7.325505 1.766373 0.000000 6.228045 2.377529 4.921656 3.995836 6.076921 6.297577 7.358771 3.750486 5.350921 1.097431 7.348527 8.004263 7.338245 8.005622 1.787043 1.786943 0.000000 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-0.27662 -0.95220 -0.71644 0.39318 0.00191 0.49553 -0.27233 0.35516 -0.04084 -0.00077 -0.25929 0.11637 -0.00018 -0.41820 0.00251 0.46336 -0.00286 -0.33296 -0.87730 0.25376 0.00040 -0.51084 0.66482 0.28053 0.88427 -0.80167 0.26782 0.80956 -0.00184 0.00343 1.64913 1.22086 -0.49290 1.66766 -0.04274 0.36914 -0.08681 0.58552 0.00000 -0.01583 0.01118 -0.00001 0.01760 -0.00867 0.06345 -0.07159 -0.01348 0.00310 -0.01158 -0.13122 0.00472 -0.00449 0.01371 -0.05026 0.01305 -0.01394 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 15 H 1S 2S 16 H 1S 2S 17 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74383 1.22402 0.97471 1.00933 1.09540 0.90761 1.80387 1.78318 1.80158 0.22662 0.22815 0.22746 0.94455 0.68232 0.90789 0.94092 0.51586 0.94385 0.74104 1.22736 0.97750 1.00755 1.09134 0.80375 1.78938 1.79805 1.80963 0.21160 0.21034 0.20900 0.59352 0.70425 0.84445 0.23286 0.51009 0.88576 1.15974 0.83031 0.88834 0.73559 0.91876 1.15271 0.86300 -0.13938 0.29099 0.28296 1.15970 0.83035 0.88220 0.72789 1.06894 0.99054 0.88459 0.11249 -0.04440 0.29418 1.17449 0.81404 0.78043 0.32002 0.88831 0.92783 0.72214 -0.10413 0.01861 0.20473 1.17429 0.81412 0.74962 0.47402 0.93230 0.90968 0.81134 0.15565 0.00832 0.23950 1.17415 0.81431 0.72552 0.71922 0.90336 0.92157 0.92954 0.17597 0.22000 0.20152 1.17439 0.81420 0.77771 0.53881 0.90826 0.87305 0.79289 0.08723 0.25467 0.24386 1.17439 0.81407 0.77089 0.51014 0.92989 0.83538 0.80589 0.14140 -0.02484 0.23305 1.17418 0.81435 0.72599 0.81141 0.88901 0.88302 0.97001 0.18549 0.14388 0.26959 0.51121 0.22658 0.50707 0.25465 0.50423 0.23149 0.50709 0.25472 0.50474 0.21280 0.50474 0.21278 0.50617 0.24097 -1.4311 -0.3649 0.0567 1.4779 -57.5013 -80.2730 -73.6462 -3.7264 -0.5019 0.1438 12.9722 -9.7995 -3.1727 -3.7264 -0.5019 0.1438 -18.9383 24.6918 37.5163 -24.1392 12.5547 9.0395 -13.2901 7.5974 14.0454 0.2637 -1438.4341 -1258.2337 -107.9053 -91.2461 25.7595 -99.2272 -6.2063 38.8546 -5.8381 -485.2732 -295.3634 -231.7797 -3.3048 14.4909 -35.4561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.59559999999993 AuxInfo=1/0/N:7,10,6,5,9,8,1,3,4,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:17ClSN2N2C3C3CC3C3CHHHHHHH/rB:;;;s3;s5;s5;s2s3s4;s1s4s6;s2;s6;s7;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.441240 0.000000 4.574614 2.689737 0.000000 2.704730 2.748804 2.437726 0.000000 4.095948 3.968122 1.366966 2.794460 0.000000 2.791105 4.533171 2.431543 2.429080 1.425368 0.000000 5.350787 5.141373 2.462757 4.305008 1.510966 2.559984 0.000000 3.967286 1.812811 1.366886 1.366715 2.329551 2.721047 3.708598 0.000000 1.818790 3.976988 2.756034 1.344754 2.405579 1.406447 3.813479 2.293828 0.000000 5.142348 1.876320 4.118673 2.890717 5.156545 5.246230 6.538619 2.836408 4.222751 0.000000 2.950347 5.625692 3.424734 3.414574 2.204844 1.092529 2.807944 3.813538 2.190971 6.282595 0.000000 5.552961 5.831574 3.201573 4.821029 2.168302 2.878259 1.106172 4.358938 4.184267 7.158175 2.864590 0.000000 6.216768 4.990723 2.515580 4.766440 2.144046 3.454768 1.099911 3.879515 4.549026 6.600114 3.863157 1.797671 0.000000 5.552631 5.833689 3.203077 4.822100 2.168528 2.877566 1.106149 4.360459 4.184393 7.161422 2.862797 1.780423 1.797713 0.000000 4.743916 2.480216 4.325195 2.783347 5.216146 5.133889 6.639995 3.020134 4.018223 1.099485 6.115109 7.331334 6.803624 7.112988 0.000000 4.743791 2.479738 4.321780 2.782532 5.212524 5.131061 6.635510 3.018037 4.016702 1.099468 6.112153 7.104888 6.799294 7.329808 1.797488 0.000000 6.216972 2.414655 4.974819 3.985363 6.114449 6.309550 7.432011 3.786673 5.321967 1.102702 7.359604 8.071675 7.380793 8.075422 1.812127 1.812152 0.000000 1.0989141 0.7621054 0.4526161 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= 127 127 128 128 128 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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= 16519 LenC2= 3129 LenP2D= 10452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.63D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1199.60975919946 -1199.61660873906 -0.006849539597 -1199.80341332569 -0.186804586633 -1199.80922329187 -0.005809966176 -1199.82551142429 -0.016288132420 -1199.82758427748 -0.002072853189 -1199.82765305982 -0.000068782340 -1199.82766673677 -0.000013676954 -1199.82766875217 -0.000002015398 -1199.82782526531 -0.000156513142 -1199.82782547871 -0.000000213403 -1199.82782538405 0.000000094665 -1199.82782552275 -0.000000138699 -1199.82782552892 -0.000000006171 -1199.82782552953 -0.000000000608 -1199.82782552954 -0.000000000009 -1199.82782552956 -0.000000000022 -1199.82782553 17 1.196338172669e+03 -4.150545856548e+03 1.096287038159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 939524096 MDV= 903196383 LenX= 903196383 LenY= 903179042 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.63022329e-01 -1.43571888e-01 2.22915938e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.002971293 -0.043075382 -0.000355239 0.007031597 0.036643437 0.000128546 -0.000631783 0.003407641 0.000092889 -0.004757984 -0.003245342 0.000200720 0.010710850 0.002015183 -0.000460812 -0.004490991 0.000346287 0.000202300 -0.008813820 0.014354712 0.000529935 -0.019072831 -0.014861791 0.000628664 0.015471151 0.037396527 -0.000280711 0.014401858 -0.028585362 -0.000946035 -0.003522309 -0.001695140 0.000140164 -0.002617950 -0.002305326 0.002173605 0.003304351 -0.003837101 -0.000185533 -0.002813365 -0.002241857 -0.001979890 -0.001224069 0.000829002 -0.001773609 -0.001117490 0.000821461 0.001894078 0.001114077 0.004033051 -0.000009074 0.043075382 0.011779602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1199.83524851421 -1199.83595532530 -0.000706811085 -1199.83586425192 0.000091073376 -1199.83613332511 -0.000269073192 -1199.83614414356 -0.000010818442 -1199.83614438909 -0.000000245532 -1199.83630838658 -0.000163997490 -1199.83630853502 -0.000000148442 -1199.83630836177 0.000000173252 -1199.83630861337 -0.000000251601 -1199.83630861689 -0.000000003521 -1199.83630861748 -0.000000000590 -1199.83630861752 -0.000000000040 -1199.83630861753 -0.000000000015 -1199.83630861753 0.000000000000 -1199.83630862 15 1.195906985880e+03 -4.131155548481e+03 1.086864764207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 939524096 MDV= 903196383 LenX= 903196383 LenY= 903179042 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= 8515 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 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 -100.716059 -88.106280 -14.031711 -14.022109 -10.019132 -10.011518 -9.984087 -9.940639 -9.923758 -9.910577 -9.195134 -7.707393 -7.020872 -7.007551 -7.006472 -5.730642 -5.724972 -5.717185 -0.940222 -0.852712 -0.794448 -0.750797 -0.717049 -0.673908 -0.629594 -0.580953 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-0.01276 0.06280 -0.07294 -0.00940 0.00387 -0.01343 -0.12279 0.00418 -0.00531 0.01394 -0.04816 0.01304 -0.01415 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 15 H 1S 2S 16 H 1S 2S 17 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74385 1.22399 0.97497 1.00975 1.09466 0.91513 1.80357 1.78192 1.80174 0.22705 0.22887 0.22780 0.93608 0.65833 0.90584 0.96089 0.55900 0.96504 0.74108 1.22729 0.97841 1.00717 1.09368 0.83265 1.78848 1.79632 1.80988 0.21210 0.21097 0.20930 0.57602 0.67616 0.84283 0.27541 0.52337 0.90991 1.15976 0.83030 0.88991 0.73991 0.91819 1.15123 0.85973 -0.14175 0.28981 0.28324 1.15968 0.83037 0.88231 0.72134 1.08123 0.98735 0.88512 0.10389 -0.06161 0.29247 1.17452 0.81404 0.78001 0.33762 0.88533 0.91912 0.71886 -0.09572 0.02513 0.20789 1.17432 0.81413 0.75105 0.48399 0.93037 0.90331 0.80475 0.14791 -0.00060 0.23880 1.17418 0.81432 0.72571 0.72387 0.89525 0.91794 0.92708 0.17187 0.21323 0.20180 1.17444 0.81422 0.77310 0.55888 0.89441 0.86327 0.78425 0.09628 0.24258 0.24063 1.17448 0.81408 0.76518 0.54990 0.92396 0.80202 0.79505 0.13287 -0.01703 0.22819 1.17428 0.81433 0.72755 0.81449 0.87836 0.84863 0.96703 0.19344 0.14475 0.26358 0.50755 0.22951 0.50489 0.25782 0.50589 0.23166 0.50491 0.25786 0.50478 0.21293 0.50479 0.21296 0.50522 0.25003 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S N N C C C C C C H H H H H H H -0.018473 0.288979 0.019682 0.117850 0.233207 -0.248026 -0.765249 -0.442062 -0.168686 -0.826425 0.262933 0.237292 0.262453 0.237229 0.282290 0.282251 0.244756 0.00000 -5.98610768e-01 -1.35348269e-03 2.84728324e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5215 -0.0034 0.0724 1.5232 -57.6950 -81.5617 -73.9526 -4.1402 -0.4879 0.0955 13.3748 -10.4920 -2.8828 -4.1402 -0.4879 0.0955 -25.5364 27.8472 38.1356 -23.8915 11.7984 9.3598 -14.6865 7.2551 14.3918 0.3778 -1461.3252 -1326.0803 -109.1196 -89.8403 27.6561 -99.6937 -6.9881 40.4426 -5.8297 -500.9777 -299.9605 -242.8083 -3.3497 14.7662 -36.0787 0 -1199.8363086 2.146E-9 9.454E-4 9.943819,-7.800516,-2.143303,-3.0781044,-0.3627633,0.0709925 C01 [X(C6H7Cl1N2S1)] -0.5986108 -0.0013535 0.0284728 @ -0.000586154 -0.001503495 0.000009828 -0.002037661 0.000154665 0.000098921 0.000890195 -0.000849228 -0.000067539 -0.001594860 -0.000941411 0.000044535 -0.000983572 -0.000115756 0.000065192 -0.000787518 -0.001748349 0.000010733 0.000377163 -0.000661867 -0.000035041 0.001078408 0.002139654 -0.000009602 0.001710910 0.003167388 -0.000021092 0.002025939 -0.001586527 -0.000117876 0.000814364 0.000372399 -0.000036037 0.000382740 0.000280798 -0.000258094 -0.000560454 0.000275553 0.000026826 0.000411671 0.000267499 0.000224615 -0.000144415 0.000496414 0.000317873 -0.000143678 0.000482447 -0.000289966 -0.000853080 -0.000230184 0.000036725 167.59559999999993 AuxInfo=1/0/N:7,10,6,5,9,8,1,3,4,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:17ClSN2N2C3C3CC3C3CHHHHHHH/rB:;;;s3;s5;s5;s2s3s4;s1s4s6;s2;s6;s7;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000241163 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H7ClN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.59559999999993 0 1 AuxInfo=1/0/N:7,10,6,5,9,8,1,3,4,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:17ClSN2N2C3C3CC3C3CHHHHHHH/rB:;;;s3;s5;s5;s2s3s4;s1s4s6;s2;s6;s7;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17461.inp" -scrdir="/scratch/" chk=000241163-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 000241163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 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 (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| 0.003142 0.000953 0.009489 0.004010 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.185539e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 648.5475048749 130 292 130 45 45 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.59559999999993 AuxInfo=1/0/N:7,10,6,5,9,8,1,3,4,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:17ClSN2N2C3C3CC3C3CHHHHHHH/rB:;;;s3;s5;s5;s2s3s4;s1s4s6;s2;s6;s7;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.441241 0.000000 4.574613 2.689737 0.000000 2.704730 2.748805 2.437726 0.000000 4.095947 3.968122 1.366966 2.794460 0.000000 2.791104 4.533171 2.431543 2.429080 1.425368 0.000000 5.350786 5.141373 2.462757 4.305007 1.510965 2.559983 0.000000 3.967286 1.812811 1.366885 1.366716 2.329551 2.721047 3.708597 0.000000 1.818790 3.976989 2.756033 1.344754 2.405579 1.406446 3.813478 2.293828 0.000000 5.142348 1.876320 4.118672 2.890718 5.156545 5.246230 6.538619 2.836408 4.222751 0.000000 2.950347 5.625693 3.424734 3.414574 2.204844 1.092530 2.807944 3.813538 2.190971 6.282595 0.000000 5.552961 5.831574 3.201574 4.821029 2.168303 2.878259 1.106172 4.358938 4.184267 7.158175 2.864591 0.000000 6.216767 4.990724 2.515581 4.766440 2.144046 3.454768 1.099911 3.879515 4.549025 6.600114 3.863157 1.797670 0.000000 5.552631 5.833690 3.203078 4.822100 2.168528 2.877565 1.106150 4.360459 4.184393 7.161423 2.862797 1.780423 1.797714 0.000000 4.743915 2.480216 4.325194 2.783347 5.216145 5.133888 6.639994 3.020133 4.018223 1.099485 6.115109 7.331334 6.803624 7.112988 0.000000 4.743791 2.479739 4.321780 2.782532 5.212524 5.131061 6.635510 3.018038 4.016703 1.099469 6.112154 7.104889 6.799294 7.329809 1.797488 0.000000 6.216971 2.414654 4.974818 3.985363 6.114448 6.309549 7.432010 3.786673 5.321967 1.102701 7.359604 8.071675 7.380793 8.075422 1.812127 1.812152 0.000000 C6H7ClN2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.59559999999993 AuxInfo=1/0/N:7,10,6,5,9,8,1,3,4,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:17ClSN2N2C3C3CC3C3CHHHHHHH/rB:;;;s3;s5;s5;s2s3s4;s1s4s6;s2;s6;s7;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 1.0989145 0.7621053 0.4526161 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= 16519 LenC2= 3129 LenP2D= 10452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.63D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1199.62704564432 -1199.60964953208 0.017396112236 -1199.80663272362 -0.196983191532 -1199.81162208925 -0.004989365636 -1199.83317401838 -0.021551929128 -1199.83602076945 -0.002846751071 -1199.83614328375 -0.000122514302 -1199.83615775993 -0.000014476174 -1199.83616024014 -0.000002480216 -1199.83626829506 -0.000108054919 -1199.83626845517 -0.000000160108 -1199.83626838306 0.000000072111 -1199.83626853555 -0.000000152497 -1199.83626854570 -0.000000010141 -1199.83626854692 -0.000000001223 -1199.83626854694 -0.000000000021 -1199.83626854696 -0.000000000021 -1199.83626854697 -0.000000000008 -1199.83626855 18 1.195906891365e+03 -4.131155210082e+03 1.086864545294e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451906. IVT= 71056 IEndB= 71056 NGot= 939524096 MDV= 903196171 LenX= 903196171 LenY= 903178830 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= 8515 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386108. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.08D-15 1.85D-09 XBig12= 3.40D+02 1.38D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.08D-15 1.85D-09 XBig12= 9.78D+01 2.17D+00. 51 vectors produced by pass 2 Test12= 7.08D-15 1.85D-09 XBig12= 9.95D-01 1.69D-01. 51 vectors produced by pass 3 Test12= 7.08D-15 1.85D-09 XBig12= 5.61D-04 3.13D-03. 40 vectors produced by pass 4 Test12= 7.08D-15 1.85D-09 XBig12= 1.37D-07 1.00D-04. 10 vectors produced by pass 5 Test12= 7.08D-15 1.85D-09 XBig12= 2.80D-11 7.78D-07. 2 vectors produced by pass 6 Test12= 7.08D-15 1.85D-09 XBig12= 2.72D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 256 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.560 -4.100 125.878 -0.010 -0.014 49.067 288.556 9.842 245.771 -0.060 -0.045 73.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT427S 2018-01-19T16:52:18.000+01:00 -100.71607 -88.10628 -14.03171 -14.02211 -10.01914 -10.01153 -9.98409 -9.94065 -9.92375 -9.91058 -9.19514 -7.70739 -7.02088 -7.00756 -7.00648 -5.73064 -5.72498 -5.71719 -0.94022 -0.85271 -0.79445 -0.75080 -0.71705 -0.67391 -0.62959 -0.58096 -0.55931 -0.49941 -0.46086 -0.42569 -0.42190 -0.39760 -0.38884 -0.38700 -0.37767 -0.35954 -0.35274 -0.32909 -0.30602 -0.28382 -0.28104 -0.26995 -0.26429 -0.22424 -0.21118 -0.08663 -0.07847 -0.02979 0.00237 0.02998 0.04893 0.09031 0.09912 0.11973 0.13654 0.13902 0.16225 0.16694 0.17257 0.17694 0.19450 0.22463 0.23109 0.24386 0.24879 0.26163 0.26587 0.26651 0.29197 0.31630 0.32674 0.32972 0.35686 0.36853 0.37751 0.38131 0.39516 0.41291 0.41867 0.44799 0.48303 0.50526 0.55037 0.55255 0.55502 0.58670 0.60100 0.63936 0.66766 0.67557 0.68224 0.69440 0.71011 0.74540 0.78775 0.81365 0.84187 0.89091 0.90512 0.93024 0.95444 0.98938 1.04590 1.06635 1.08379 1.08638 1.12562 1.19485 1.23570 1.26079 1.38230 1.44297 5.10823 5.11777 5.18789 5.86298 5.88538 5.89509 7.41263 8.82068 22.32946 22.42857 22.47585 22.54416 22.60873 22.66250 31.49165 31.51808 191.66701 217.72491 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S N N C C C C C C H H H H H H H -0.018465 0.288954 0.019673 0.117947 0.233162 -0.247946 -0.765222 -0.442164 -0.168715 -0.826394 0.262941 0.237287 0.262448 0.237229 0.282284 0.282234 0.244746 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl S N N C C C C C C -0.018465 0.288954 0.019673 0.117947 0.233162 0.014995 -0.028257 -0.442164 -0.168715 -0.017130 0.00000 -5.49672609e-01 2.39309588e-01 2.76649321e-03 1.50559671e+02 -4.09953380e+00 1.25878066e+02 -1.04821286e-02 -1.43588527e-02 4.90667489e+01 -5.6993 -2.6071 -0.0037 -0.0026 0.0021 7.2731 61.2802 74.1191 133.0313 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.9096 74.0636 132.9869 136.5705 142.6722 162.9335 214.0997 230.7251 270.5915 364.2188 415.3669 470.4134 540.4360 559.9991 596.0297 667.4080 763.3023 776.0840 869.0925 884.3939 925.5520 984.1074 994.4702 999.1276 1048.2912 1106.8826 1239.0862 1247.2138 1285.5080 1338.9834 1358.7034 1392.4601 1438.4050 1449.3704 1453.3136 1464.8712 1495.7481 1533.4072 2986.2956 3015.8789 3065.0525 3127.7845 3136.6977 3148.1981 3179.3999 1.0196 3.5390 1.8564 4.8394 2.5824 2.5902 6.1394 4.1384 4.2028 18.9209 5.6701 5.9838 5.7211 4.1675 6.6918 7.2459 6.0773 10.2686 1.3318 7.0341 8.3070 1.1807 1.4932 1.2850 1.5947 1.9279 6.8945 9.2946 3.5197 2.9697 1.2995 1.2638 1.0516 1.2417 1.0685 1.0457 3.8628 6.2283 1.0384 1.0290 1.0971 1.0985 1.1034 1.1054 1.0948 0.0022 0.0114 0.0193 0.0532 0.0310 0.0405 0.1658 0.1298 0.1813 1.4788 0.5764 0.7802 0.9845 0.7700 1.4006 1.9016 2.0862 3.6440 0.5927 3.2415 4.1927 0.6737 0.8700 0.7558 1.0325 1.3917 6.2367 8.5185 3.4269 3.1369 1.4135 1.4437 1.2819 1.5368 1.3296 1.3221 5.0918 8.6285 5.4562 5.5142 6.0725 6.3320 6.3963 6.4550 6.5203 0.5207 5.9577 0.4402 2.5095 0.6888 1.5919 0.6572 1.9755 1.9768 5.3799 3.0984 4.5831 13.6715 1.3362 1.5486 1.1277 0.0156 112.0019 21.5772 18.0361 16.4191 8.2041 14.0855 5.1032 8.7217 35.1775 194.1520 6.9495 127.5611 15.9281 4.1963 26.6958 15.0988 176.1829 10.5053 18.4943 285.9726 303.2829 8.9956 18.8452 12.6067 6.7589 8.9812 10.1055 0.1056 17 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.46 -0.21 -0.32 0.00 0.00 0.53 0.46 0.21 -0.33 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.15 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 -0.35 0.00 0.00 -0.15 -0.01 0.05 -0.15 0.00 0.00 -0.17 0.01 -0.05 -0.15 -0.05 0.24 -0.46 0.05 -0.24 -0.46 0.00 0.00 -0.42 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 -0.14 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 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