Gaussian 09 GINC-KIMIK2155 CBGUSER 000011987 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 165.59959999999995 0 1 AuxInfo=1/0/N:9,8,7,6,5,4,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:14ClSN2C3C3C3C3C3C3C3HHHH/rB:;;s2;s3s4;s4;s5;s6;s7s8;s1s2s3;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15037.inp" -scrdir="/scratch/" chk=000011987.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000011987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 32 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 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 R15 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 4 10 5 10 5 6 7 8 11 9 12 9 13 14 1.714 1.7242 1.7105 1.3872 1.3126 1.3982 1.4041 1.4119 1.3972 1.0856 1.3978 1.0863 1.3905 1.0868 1.0866 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 4 5 2 2 5 3 3 4 4 4 8 5 5 9 6 6 9 7 7 8 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 5 6 6 4 7 7 8 11 11 9 12 12 9 13 13 8 14 14 2 3 3 89.6735 109.571 109.0836 129.0388 121.8776 115.1728 126.1477 118.6795 118.2915 121.2479 120.4606 119.7457 120.3294 119.9249 120.8652 119.4669 119.6679 120.5405 119.6308 119.8287 120.3765 123.1245 116.499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 10 10 4 4 10 10 5 5 2 2 6 6 2 2 5 5 3 3 4 4 4 4 11 11 5 5 12 12 6 6 13 13 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 10 10 5 5 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 5 6 1 3 4 7 1 2 3 7 3 7 8 11 8 11 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 14 0.0078 -179.996 -179.9955 -0.0115 -0.0046 -179.9996 179.9947 0.0112 -0.0035 179.9919 180.0 -0.0046 179.9996 0.0043 -0.0047 180.0 -179.9959 -0.0053 0.0093 179.9998 0.0095 179.9999 -179.9952 -0.0047 -0.0047 179.9953 -179.9953 0.0047 -0.0049 179.9951 -179.9953 0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 80 100 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= 2926 NPrTT= 14416 LenC2= 2697 LenP2D= 9402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.83D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01814 0.01915 0.02008 0.02025 0.02050 0.02079 0.02137 0.02154 0.02156 0.02179 0.02298 0.14757 0.16000 0.16004 0.16111 0.16215 0.22014 0.22719 0.24569 0.25025 0.25307 0.26664 0.32860 0.34687 0.35199 0.35224 0.35264 0.35363 0.40390 0.41215 0.44220 0.45512 0.45960 0.46673 0.48121 0.59007 RFO step: Lambda=-1.63881547D-05 EMin= 1.81428344D-02 1 2 3 0.00097634 0.00000221 0.00000000 0.00000160 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3.37803 3.44411 3.47782 2.67333 2.46253 2.71431 2.65907 2.67256 2.67163 2.06763 2.66153 2.06720 2.68693 2.06959 2.06946 1.50153 1.93736 1.92047 2.23966 2.12306 2.01392 2.17985 2.08942 2.05642 2.12189 2.10488 2.07350 2.08018 2.12951 2.11337 2.08189 2.08793 2.11061 2.08798 2.08460 2.06836 2.16333 2.05150 -0.00002 3.14158 3.14157 0.00002 0.00001 -3.14159 -3.14156 -0.00002 0.00001 -3.14158 -3.14159 0.00001 3.14157 -0.00001 -0.00001 -3.14159 -3.14159 0.00001 0.00000 3.14159 0.00000 -3.14158 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14158 -0.00001 -0.00106 -0.00085 0.00064 -0.00040 -0.00149 -0.00110 0.00011 -0.00017 -0.00022 -0.00013 0.00002 -0.00010 -0.00060 -0.00008 -0.00015 -0.00019 0.00036 0.00019 -0.00019 0.00001 -0.00003 -0.00009 0.00012 -0.00002 0.00007 -0.00006 -0.00004 0.00019 -0.00015 -0.00001 -0.00009 0.00010 -0.00005 -0.00007 0.00012 -0.00048 0.00081 -0.00033 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00132 0.00247 0.00406 0.00058 -0.00212 -0.00118 -0.00055 -0.00025 0.00023 -0.00020 -0.00001 -0.00011 -0.00069 -0.00020 -0.00018 -0.00100 0.00115 0.00038 -0.00028 -0.00010 -0.00004 -0.00026 0.00030 0.00003 0.00012 -0.00016 0.00001 -0.00019 0.00018 0.00008 0.00008 -0.00016 -0.00032 0.00038 -0.00005 -0.00151 0.00200 -0.00049 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00371 -0.00355 0.00062 -0.00122 -0.00130 -0.00161 0.00069 -0.00027 -0.00054 -0.00019 0.00018 -0.00018 -0.00065 -0.00004 -0.00026 0.00003 0.00050 0.00079 -0.00073 -0.00006 -0.00028 -0.00016 0.00044 -0.00015 0.00046 -0.00031 -0.00037 0.00132 -0.00095 0.00003 -0.00077 0.00074 0.00011 -0.00085 0.00073 -0.00130 0.00233 -0.00104 0.00004 0.00002 0.00007 -0.00006 -0.00002 -0.00002 -0.00007 0.00006 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00239 -0.00108 0.00468 -0.00064 -0.00342 -0.00279 0.00014 -0.00052 -0.00031 -0.00039 0.00017 -0.00028 -0.00134 -0.00024 -0.00045 -0.00097 0.00165 0.00117 -0.00101 -0.00016 -0.00032 -0.00042 0.00073 -0.00012 0.00058 -0.00047 -0.00036 0.00113 -0.00077 0.00011 -0.00069 0.00058 -0.00021 -0.00047 0.00068 -0.00281 0.00434 -0.00153 0.00004 0.00002 0.00005 -0.00005 -0.00002 -0.00002 -0.00006 0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 3.37564 3.44303 3.48250 2.67268 2.45911 2.71152 2.65921 2.67204 2.67132 2.06724 2.66170 2.06691 2.68559 2.06936 2.06901 1.50056 1.93901 1.92164 2.23865 2.12290 2.01360 2.17943 2.09015 2.05630 2.12247 2.10441 2.07314 2.08130 2.12874 2.11348 2.08120 2.08851 2.11040 2.08751 2.08528 2.06555 2.16767 2.04997 0.00002 -3.14158 -3.14157 -0.00003 -0.00001 3.14158 3.14156 0.00003 -0.00001 3.14158 3.14159 0.00000 -3.14158 0.00000 0.00000 3.14158 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001494 0.000332 0.004530 0.000976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.163225e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 4 10 5 10 5 6 7 8 11 9 12 9 13 14 1.7876 1.8225 1.8404 1.4147 1.3031 1.4364 1.4071 1.4143 1.4138 1.0941 1.4084 1.0939 1.4219 1.0952 1.0951 -DE/DX = -0.0011|-DE/DX = -0.0008|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0015|-DE/DX = -0.0011|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 4 5 2 2 5 3 3 4 4 4 8 5 5 9 6 6 9 7 7 8 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 5 6 6 4 7 7 8 11 11 9 12 12 9 13 13 8 14 14 2 3 3 86.0316 111.0026 110.0346 128.323 121.6424 115.3891 124.8961 119.7147 117.8241 121.5751 120.6008 118.8029 119.1853 122.0118 121.0869 119.2838 119.6293 120.929 119.6323 119.4387 118.5084 123.9495 117.5421 -DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0008|-DE/DX = -0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 10 10 4 4 10 10 5 5 2 2 6 6 2 2 5 5 3 3 4 4 4 4 11 11 5 5 12 12 6 6 13 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 10 10 5 5 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 5 6 1 3 4 7 1 2 3 7 3 7 8 11 8 11 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 -0.0009 -180.0004 -180.0015 0.0013 0.0005 180.0 180.0018 -0.0013 0.0005 180.0009 180.0001 0.0005 -180.0011 -0.0004 -0.0006 180.0001 -179.9996 0.0004 -0.0001 -180.0001 0.0003 180.0009 -180.0004 0.0002 -0.0002 -180.0004 179.9998 -0.0004 0.0001 180.0003 -180.0005 -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|-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 0 165.59959999999995 AuxInfo=1/0/N:9,8,7,6,5,4,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:14ClSN2C3C3C3C3C3C3C3HHHH/rB:;;s2;s3s4;s4;s5;s6;s7s8;s1s2s3;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.971259 0.000000 2.668262 2.579202 0.000000 4.104841 1.724219 2.351412 0.000000 3.858322 2.550329 1.387195 1.398167 0.000000 5.486340 2.827390 3.666479 1.404104 2.449471 0.000000 5.141438 3.897811 2.495651 2.417226 1.411875 2.817637 0.000000 6.427869 4.066917 4.187442 2.404878 2.805043 1.397231 2.421322 0.000000 6.288109 4.484885 3.740894 2.776420 2.430135 2.424737 1.397797 1.390539 0.000000 1.713973 1.710464 1.312643 2.421777 2.206184 3.820962 3.567035 4.714589 4.617985 0.000000 5.984132 3.080806 4.526562 2.175210 3.434459 1.085619 3.903244 2.160730 3.408073 4.427215 0.000000 5.422033 4.720663 2.784684 3.407126 2.173124 3.903895 1.086317 3.402770 2.156137 4.041346 4.989480 0.000000 7.470600 4.968501 5.273897 3.392623 3.891837 2.151134 3.402632 1.086804 2.147275 5.761851 2.482224 4.294250 0.000000 7.255087 5.569742 4.638807 3.863021 3.414151 3.405756 2.153234 2.148823 1.086605 5.620120 4.300445 2.476951 2.468964 0.000000 2.9128015 0.6435709 0.5271085 -9.95236 -9.92969 -9.92082 -9.92069 -9.91796 -9.21694 -7.74877 -7.04288 -7.02871 -7.02782 -5.77036 -5.76522 -5.75957 -0.94044 -0.83135 -0.79700 -0.77296 -0.69289 -0.68429 -0.57936 -0.56534 -0.54264 -0.46937 -0.45955 -0.45433 -0.41912 -0.40623 -0.40167 -0.37175 -0.34963 -0.34372 -0.32077 -0.29872 -0.29688 -0.29220 -0.24663 -0.23372 -0.22431 -0.07800 -0.04975 -0.01865 -0.01679 -0.00051 0.09698 0.09891 0.11011 0.12501 0.13758 0.14638 0.16813 0.20638 0.22343 0.24330 0.25283 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-0.00011 0.47905 -0.13704 0.19652 0.00193 -2.59608 -0.01226 -1.70060 -0.92461 -1.81602 -0.75316 0.06827 -0.77430 0.73402 -0.08630 -0.41202 -0.30675 -0.49515 -0.31340 -1.29604 -0.23784 -0.42278 0.73606 -1.35023 1.27353 -1.97748 -2.73488 -1.15697 2.18593 -2.02272 -0.00003 -0.02124 0.05950 -0.00002 -0.03067 -0.00048 -0.10670 -0.08583 -0.07062 -0.07461 -0.11062 0.06995 -0.01649 -0.01579 0.03905 -0.05816 -0.02020 -0.01875 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 0.74384 1.22400 0.97493 1.00899 1.10224 0.89634 1.78207 1.80372 1.80229 0.22820 0.22642 0.22729 0.66868 0.94498 0.91829 0.50237 0.91489 0.93774 0.74104 1.22735 0.97763 1.00669 1.09488 0.80337 1.79247 1.79882 1.80705 0.21073 0.20951 0.20881 0.63723 0.72174 0.81927 0.24963 0.42974 0.81834 1.15973 0.83032 0.88626 0.73441 0.93188 1.12364 0.88135 -0.09427 0.19002 0.26881 1.17427 0.81387 0.74679 0.65217 0.90097 0.91462 0.84719 0.02087 0.02761 0.28973 1.17430 0.81395 0.76969 0.29477 0.88406 0.90959 0.83135 -0.06945 -0.11881 0.20254 1.17434 0.81411 0.75126 0.52590 0.89926 0.95354 0.77902 -0.02233 0.16946 0.21960 1.17437 0.81408 0.75568 0.53048 0.91204 0.95338 0.75684 0.00959 0.17874 0.22615 1.17437 0.81414 0.75728 0.51007 0.93946 0.92619 0.76131 0.12390 -0.01609 0.23876 1.17437 0.81415 0.75698 0.50343 0.93810 0.92861 0.76189 0.08625 0.00120 0.24440 1.17426 0.81410 0.77344 0.60913 0.86501 0.89229 0.87864 0.00008 0.24576 0.27333 0.51761 0.23135 0.51542 0.22270 0.51861 0.24141 0.51856 0.24017 2.4112 1.5513 -0.0002 2.8671 -65.9275 -68.6080 -73.9511 -2.4012 0.0004 -0.0001 3.5681 0.8875 -4.4556 -2.4012 0.0004 -0.0001 116.6031 -23.0738 0.0018 48.6046 -5.7869 -0.0002 25.9348 -9.4494 -0.0002 0.0002 -1933.2373 -501.0600 -82.6743 22.6454 0.0037 20.9145 0.0012 -0.0038 0.0014 -422.9107 -377.5095 -110.0965 0.0010 -0.0010 9.4809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.59959999999995 AuxInfo=1/0/N:9,8,7,6,5,4,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:14ClSN2C3C3C3C3C3C3C3HHHH/rB:;;s2;s3s4;s4;s5;s6;s7s8;s1s2s3;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 3.118147 0.000000 2.737759 2.702406 0.000000 4.251718 1.822546 2.409739 0.000000 3.968262 2.679263 1.414664 1.436353 0.000000 5.640899 2.912417 3.723571 1.407121 2.482685 0.000000 5.230930 4.034117 2.508099 2.465170 1.414257 2.875734 0.000000 6.568148 4.171931 4.230686 2.415739 2.820675 1.413764 2.462495 0.000000 6.397832 4.610730 3.762437 2.804837 2.429634 2.469063 1.408420 1.421860 0.000000 1.787578 1.840384 1.303113 2.498885 2.240717 3.903359 3.590005 4.781109 4.658104 0.000000 6.161612 3.149747 4.598002 2.188481 3.480853 1.094143 3.969842 2.184204 3.461159 4.532507 0.000000 5.457530 4.842860 2.764635 3.453243 2.169237 3.969492 1.093913 3.464704 2.194017 4.023434 5.063629 0.000000 7.624391 5.074902 5.325736 3.410427 3.915759 2.170907 3.447779 1.095182 2.181932 5.841277 2.506470 4.364769 0.000000 7.366383 5.704771 4.667631 3.899800 3.424148 3.452724 2.169818 2.179804 1.095109 5.664730 4.354850 2.529870 2.501542 0.000000 2.6665727 0.6182523 0.5018881 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= 121 121 121 121 121 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14416 LenC2= 2687 LenP2D= 9310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 7.66D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 120 120 120 120 120 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1181.15819513208 -1180.38923189482 0.768963237256 -1180.98797464254 -0.598742747726 -1181.37010281002 -0.382128167476 -1181.37871841456 -0.008615604541 -1181.39230075435 -0.013582339784 -1181.39389882726 -0.001598072911 -1181.39422851275 -0.000329685490 -1181.39424781329 -0.000019300542 -1181.39424877166 -0.000000958371 -1181.39424963026 -0.000000858600 -1181.39425812686 -0.000008496600 -1181.39425826834 -0.000000141486 -1181.39425816272 0.000000105628 -1181.39425830252 -0.000000139798 -1181.39425830437 -0.000000001858 -1181.39425830459 -0.000000000219 -1181.39425830461 -0.000000000020 -1181.39425830460 0.000000000011 -1181.39425830 19 1.178313801264e+03 -4.055589912760e+03 1.063375266950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31078563. IVT= 66938 IEndB= 66938 NGot= 2818572288 MDV= 2788470226 LenX= 2788470226 LenY= 2788454409 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.48650521e-01 6.10322627e-01 -6.06753847e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 16 7 6 6 6 6 6 6 6 1 1 1 1 -0.034504067 -0.003014706 0.000002725 -0.017697979 0.076145162 0.000005868 -0.012041067 -0.013579836 0.000014895 0.031855899 0.009644928 -0.000005668 0.015838181 -0.025288521 -0.000009126 -0.003713877 0.007105114 0.000009572 -0.000547086 -0.008994434 0.000014719 0.007300496 0.018993736 -0.000012902 -0.001966571 -0.019327822 -0.000000774 0.009391327 -0.042128066 -0.000018695 0.000477475 0.006003143 -0.000000519 -0.003325786 -0.005093650 -0.000003595 0.004773608 0.003284316 0.000003708 0.004159447 -0.003749364 -0.000000208 0.076145162 0.017304449 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1181.40987162359 -1181.40995475223 -0.000083128637 -1181.40992781263 0.000026939602 -1181.40999300489 -0.000065192257 -1181.40999606748 -0.000003062594 -1181.40999614059 -0.000000073110 -1181.40999622017 -0.000000079575 -1181.40999622127 -0.000000001105 -1181.40999622156 -0.000000000285 -1181.40999622161 -0.000000000054 -1181.40999622161 -0.000000000005 -1181.40999622 11 1.177493078385e+03 -4.021568332944e+03 1.046930520120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31078563. IVT= 66938 IEndB= 66938 NGot= 2818572288 MDV= 2788470226 LenX= 2788470226 LenY= 2788454409 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= 7750 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 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 -100.734691 -88.142653 -14.034084 -10.025577 -9.965535 -9.963373 -9.935461 -9.929204 -9.928290 -9.926096 -9.213392 -7.743524 -7.039776 -7.025299 -7.024512 -5.765554 -5.761556 -5.754204 -0.921959 -0.811798 -0.788574 -0.749964 -0.694850 -0.676076 -0.579019 -0.561322 -0.532886 -0.461736 -0.455006 -0.448379 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-1.55015 0.38772 -1.24841 0.00003 0.51533 -0.39487 -0.50395 -0.17344 -0.46917 -0.14460 -1.33776 -0.09330 -0.32798 0.67365 -1.33811 1.37742 -1.77582 -2.75899 -1.04261 2.21267 -1.91758 0.00000 0.00554 0.06798 0.00000 -0.02156 -0.01528 -0.08386 -0.09982 -0.07312 -0.06986 -0.09764 0.06714 -0.03581 -0.01484 -0.04211 -0.05627 -0.01549 -0.02096 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 0.74386 1.22397 0.97520 1.00928 1.10265 0.90716 1.78099 1.80350 1.80235 0.22872 0.22676 0.22751 0.64888 0.93841 0.91641 0.53762 0.93006 0.95161 0.74110 1.22725 0.97910 1.00619 1.09824 0.84968 1.79075 1.79545 1.80786 0.21149 0.21071 0.20928 0.60732 0.66814 0.82060 0.31376 0.47325 0.86660 1.15976 0.83030 0.88884 0.73631 0.92734 1.11821 0.87952 -0.08877 0.19012 0.27399 1.17442 0.81390 0.74237 0.68636 0.87225 0.88569 0.82521 0.04483 0.01704 0.28417 1.17438 0.81401 0.76886 0.33098 0.86440 0.89557 0.82840 -0.08031 -0.15886 0.21161 1.17437 0.81413 0.75199 0.54155 0.89472 0.94971 0.77437 -0.02106 0.15761 0.22566 1.17439 0.81410 0.75563 0.54105 0.90804 0.94870 0.75599 0.01793 0.16816 0.22822 1.17443 0.81418 0.75716 0.52900 0.93211 0.91208 0.75441 0.12640 -0.01131 0.24346 1.17441 0.81419 0.75639 0.52002 0.93116 0.91621 0.75719 0.08399 0.00631 0.24750 1.17452 0.81407 0.76604 0.66451 0.82592 0.84976 0.84265 -0.00058 0.22391 0.26543 0.51307 0.23729 0.51100 0.22697 0.51451 0.25032 0.51454 0.24897 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S N C C C C C C C H H H H 0.045057 0.323241 0.084366 -0.346228 0.350971 -0.263031 -0.312207 -0.231898 -0.207369 -0.426223 0.249635 0.262029 0.235170 0.236487 0.00000 1.08003150e+00 4.88683368e-01 2.91702311e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7452 1.2421 0.0001 3.0131 -66.3445 -68.0412 -74.7830 -1.8861 0.0000 0.0001 3.3784 1.6817 -5.0601 -1.8861 0.0000 0.0001 124.7398 -24.3334 0.0002 50.5232 -6.2422 0.0009 27.9673 -10.4375 0.0004 0.0004 -2021.2806 -534.5762 -84.4049 19.1842 -0.0013 16.0034 -0.0028 -0.0020 -0.0043 -441.8168 -395.1533 -117.9495 -0.0009 -0.0007 8.3202 0 -1181.4099962 7.0E-9 6.396E-4 2.5117704,1.2503191,-3.7620895,-1.4022539,0.0000274,0.0000795 C01 [X(C7H4Cl1N1S1)] 1.0800315 0.4886834 0.0000292 @ 0.001012985 0.000481254 -0.000000894 0.000981886 0.000392991 -0.000001531 -0.000153352 0.001766293 -0.000001329 -0.001129838 -0.000998633 0.000000223 0.000130885 0.000874895 0.000000053 0.000188772 0.000163408 0.000000793 -0.000439657 -0.000096269 -0.000000335 -0.000158641 -0.000519892 0.000000392 0.000293199 0.000571405 0.000000046 -0.000668075 -0.002660948 0.000003274 0.000043444 -0.000131995 -0.000000175 0.000182088 0.000081714 0.000000088 -0.000114056 0.000057331 -0.000000443 -0.000169642 0.000018448 -0.000000163 165.59959999999995 AuxInfo=1/0/N:9,8,7,6,5,4,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:14ClSN2C3C3C3C3C3C3C3HHHH/rB:;;s2;s3s4;s4;s5;s6;s7s8;s1s2s3;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000011987 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C7H4ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 165.59959999999995 0 1 AuxInfo=1/0/N:9,8,7,6,5,4,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:14ClSN2C3C3C3C3C3C3C3HHHH/rB:;;s2;s3s4;s4;s5;s6;s7s8;s1s2s3;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7669.inp" -scrdir="/scratch/" chk=000011987-Freq.chk nprocshared=12 mem=21GB #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 000011987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 32 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 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| 0.002659 0.000639 0.006932 0.002049 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.904481e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 615.7347585441 124 280 124 43 43 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 0 165.59959999999995 AuxInfo=1/0/N:9,8,7,6,5,4,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:14ClSN2C3C3C3C3C3C3C3HHHH/rB:;;s2;s3s4;s4;s5;s6;s7s8;s1s2s3;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 3.118147 0.000000 2.737758 2.702406 0.000000 4.251718 1.822546 2.409739 0.000000 3.968261 2.679263 1.414664 1.436353 0.000000 5.640898 2.912416 3.723570 1.407120 2.482685 0.000000 5.230929 4.034117 2.508099 2.465170 1.414257 2.875734 0.000000 6.568148 4.171931 4.230686 2.415739 2.820675 1.413765 2.462495 0.000000 6.397832 4.610730 3.762437 2.804837 2.429634 2.469064 1.408419 1.421860 0.000000 1.787578 1.840384 1.303113 2.498884 2.240717 3.903358 3.590005 4.781109 4.658104 0.000000 6.161612 3.149746 4.598002 2.188481 3.480853 1.094144 3.969842 2.184205 3.461159 4.532507 0.000000 5.457530 4.842860 2.764635 3.453243 2.169237 3.969492 1.093913 3.464704 2.194017 4.023434 5.063629 0.000000 7.624390 5.074902 5.325736 3.410427 3.915759 2.170907 3.447778 1.095182 2.181932 5.841276 2.506471 4.364768 0.000000 7.366383 5.704771 4.667631 3.899801 3.424149 3.452725 2.169817 2.179804 1.095109 5.664730 4.354851 2.529870 2.501542 0.000000 C7H4ClNS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.59959999999995 AuxInfo=1/0/N:9,8,7,6,5,4,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:14ClSN2C3C3C3C3C3C3C3HHHH/rB:;;s2;s3s4;s4;s5;s6;s7s8;s1s2s3;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 2.6665725 0.6182524 0.5018882 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14416 LenC2= 2687 LenP2D= 9310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 7.66D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 121 121 121 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1181.19024653684 -1180.38305829713 0.807188239714 -1181.01882284157 -0.635764544442 -1181.38080988779 -0.361987046225 -1181.39261666118 -0.011806773387 -1181.40709136668 -0.014474705494 -1181.40953177715 -0.002440410476 -1181.40985280189 -0.000321024734 -1181.40988491453 -0.000032112644 -1181.40988628106 -0.000001366534 -1181.40988728975 -0.000001008689 -1181.40999729857 -0.000110008818 -1181.40999740873 -0.000000110163 -1181.40999726381 0.000000144925 -1181.40999746574 -0.000000201934 -1181.40999747172 -0.000000005975 -1181.40999747182 -0.000000000100 -1181.40999747185 -0.000000000038 -1181.40999747185 0.000000000003 -1181.40999747 19 1.177493073317e+03 -4.021568356759e+03 1.046930527426e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078763. IVT= 67138 IEndB= 67138 NGot= 2818572288 MDV= 2788470026 LenX= 2788470026 LenY= 2788454209 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= 7750 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= 2818572020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31041952. 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= 7750 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= 7.74D-15 2.22D-09 XBig12= 4.14D+02 1.19D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.74D-15 2.22D-09 XBig12= 1.00D+02 2.08D+00. 42 vectors produced by pass 2 Test12= 7.74D-15 2.22D-09 XBig12= 9.26D-01 1.86D-01. 42 vectors produced by pass 3 Test12= 7.74D-15 2.22D-09 XBig12= 2.07D-03 6.77D-03. 39 vectors produced by pass 4 Test12= 7.74D-15 2.22D-09 XBig12= 6.96D-07 1.11D-04. 12 vectors produced by pass 5 Test12= 7.74D-15 2.22D-09 XBig12= 5.80D-11 9.70D-07. 2 vectors produced by pass 6 Test12= 7.74D-15 2.22D-09 XBig12= 7.67D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 221 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.395 -2.519 103.646 0.000 0.001 38.323 344.010 -11.501 251.066 0.001 0.003 55.097 (Enter /mnt/data/applications/G09/g09/l716.exe) PT284.700S 2017-04-17T02:08:03.000+02:00 -100.73469 -88.14265 -14.03408 -10.02558 -9.96554 -9.96337 -9.93546 -9.92920 -9.92829 -9.92610 -9.21339 -7.74352 -7.03978 -7.02530 -7.02451 -5.76555 -5.76156 -5.75420 -0.92196 -0.81180 -0.78857 -0.74996 -0.69485 -0.67608 -0.57902 -0.56132 -0.53289 -0.46174 -0.45501 -0.44838 -0.41108 -0.40425 -0.39336 -0.37333 -0.34586 -0.34236 -0.32177 -0.29482 -0.29324 -0.28719 -0.25513 -0.23130 -0.22955 -0.08502 -0.05845 -0.05655 -0.02747 -0.02504 0.05975 0.08563 0.10278 0.11866 0.12728 0.13606 0.16261 0.19403 0.21296 0.23655 0.25396 0.25765 0.26520 0.28445 0.30465 0.31784 0.32821 0.33597 0.34132 0.34254 0.35945 0.38626 0.38834 0.40112 0.40195 0.40928 0.41131 0.43391 0.48065 0.48613 0.49497 0.52951 0.56171 0.56228 0.59255 0.59364 0.60307 0.60937 0.66060 0.66843 0.67349 0.69630 0.70118 0.73159 0.80984 0.84848 0.90280 0.91450 0.95636 0.96993 0.98556 1.06818 1.11689 1.14523 1.17756 1.25632 1.40902 1.44893 5.06587 5.09144 5.18637 5.84817 5.86610 5.87465 7.42297 8.81507 22.25985 22.41492 22.51416 22.54910 22.62019 22.64331 22.74958 31.50606 191.68598 217.72079 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S N C C C C C C C H H H H 0.045058 0.323238 0.084363 -0.346236 0.350978 -0.263029 -0.312206 -0.231899 -0.207370 -0.426221 0.249634 0.262029 0.235170 0.236488 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl S N C C C C C C C 0.045058 0.323238 0.084363 -0.346236 0.350978 -0.013395 -0.050177 0.003271 0.029118 -0.426221 0.00000 1.07861945e+00 4.91801682e-01 2.90660146e-05 1.70394571e+02 -2.51877898e+00 1.03645921e+02 2.75338171e-04 1.11096136e-03 3.83228881e+01 0.0025 0.0026 0.0036 11.1958 12.6647 15.6289 103.5310 188.1123 196.8008 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 103.5283 188.1111 196.8004 289.1830 345.8311 368.8744 427.4592 486.7071 502.4056 570.3289 579.7036 610.3887 674.8044 730.1786 767.7286 829.2565 866.8638 907.3512 951.5720 989.3594 1015.7481 1038.1145 1118.3145 1169.8791 1219.8140 1274.3739 1373.8643 1428.7746 1444.8643 1484.3971 1566.7987 1604.3092 3138.8533 3152.8863 3166.9586 3177.9735 8.1484 5.7750 10.6533 6.6948 17.5155 9.4015 3.2162 8.6728 6.5072 10.0204 4.7034 10.2137 7.3000 2.9126 1.4774 6.8751 1.3690 11.1438 1.3801 1.3215 2.2351 5.3906 1.5725 1.1417 2.7119 1.5627 4.7842 2.8690 2.5458 12.1504 6.2209 7.1820 1.0860 1.0906 1.0960 1.0995 0.0515 0.1204 0.2431 0.3299 1.2342 0.7537 0.3462 1.2104 0.9677 1.9204 0.9313 2.2420 1.9585 0.9149 0.5131 2.7855 0.6061 5.4055 0.7363 0.7621 1.3587 3.4228 1.1587 0.9206 2.3775 1.4952 5.3204 3.4507 3.1313 15.7739 8.9977 10.8911 6.3040 6.3875 6.4768 6.5428 1.0303 2.1283 0.5855 0.0877 5.8554 2.0591 8.2126 0.8589 2.3160 3.0436 1.2842 23.8575 6.7336 16.9980 82.2737 6.2447 1.2208 173.9893 2.8298 0.0618 4.3044 9.5204 3.2885 0.1975 0.6856 0.1568 11.3181 52.2162 8.8004 154.8200 0.6865 10.4343 1.9066 7.7991 12.4777 12.6881 17 16 7 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.26 0.00 0.00 -0.18 0.00 0.00 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