Gaussian 09 GINC-KIMIK2067 CBGUSER 000285292 EM64L-G09RevD.01 29-Mar-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 213.0632999999999 0 1 AuxInfo=1/0/N:12,10,9,7,11,8,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:17ClClSN2C3C3C3C3C3C3C3CHHHHH/rB:;;;s4;s3s5;s3s4;s1s5;s6;s8;s2s9s10;s7;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9639.inp" -scrdir="/scratch/" chk=000285292.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 000285292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 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 R18 1 2 3 3 4 4 5 5 6 7 8 9 9 10 10 12 12 12 8 11 6 7 5 7 6 8 9 12 10 11 13 11 14 15 16 17 1.7078 1.7222 1.745 1.8178 1.4182 1.3023 1.4244 1.4059 1.3896 1.4667 1.3946 1.3967 1.09 1.4044 1.0926 1.1033 1.1033 1.1078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 6 5 4 4 6 3 3 5 3 3 4 1 1 5 6 6 11 8 8 11 2 2 9 7 7 7 15 15 16 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 7 7 6 8 8 5 9 9 4 12 12 5 10 10 11 13 13 11 14 14 9 10 10 15 16 17 16 17 17 90.0123 112.2694 115.2232 125.7191 119.0577 109.0425 128.8055 122.152 113.4526 118.2147 128.3327 120.333 119.9183 119.7488 116.77 121.8983 121.3317 119.1876 120.4791 120.3334 118.6419 118.2741 123.084 112.1317 112.1304 111.4306 107.4628 106.6761 106.672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 7 7 6 6 7 7 5 5 4 4 8 8 4 4 6 6 3 3 5 5 3 3 3 4 4 4 1 1 5 5 6 6 13 13 8 8 14 14 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 7 7 5 5 7 7 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 5 9 4 12 6 8 3 12 3 9 3 9 1 10 1 10 11 13 11 13 15 16 17 15 16 17 11 14 11 14 2 10 2 10 2 9 2 9 0.0159 -179.9951 -0.0174 -179.9978 -0.0002 179.996 0.0129 179.9909 -0.0128 179.9974 179.9908 0.001 -0.0066 -179.9841 179.9894 0.0119 -180.0 0.0079 -0.0123 179.9956 -60.4498 60.5554 -179.9502 119.5732 -119.4217 0.0727 -179.9904 0.009 -0.0128 179.9866 -179.9927 0.0115 -0.0005 -179.9963 -179.9949 0.0009 0.0057 -179.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 95 102 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= 4465 NPrTT= 21585 LenC2= 3962 LenP2D= 13012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.25D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01206 0.01375 0.01382 0.01814 0.01838 0.02029 0.02062 0.02081 0.02089 0.02113 0.02140 0.02183 0.07478 0.07701 0.14211 0.16000 0.16000 0.16004 0.16008 0.16616 0.23588 0.24351 0.24896 0.25000 0.25000 0.25000 0.25407 0.26184 0.29102 0.31356 0.32839 0.33318 0.33336 0.34152 0.34546 0.34830 0.36120 0.37907 0.41986 0.42210 0.44225 0.45383 0.46130 0.48657 0.63512 RFO step: Lambda=-3.59364937D-06. 1 2 0.00096527 0.00000094 0.00000069 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 D33 D34 D35 D36 D37 D38 3.41411 3.43824 3.41626 3.54209 2.65522 2.48260 2.71591 2.67566 2.66076 2.82977 2.65499 2.65949 2.06400 2.67340 2.06461 2.08841 2.08843 2.08069 1.51842 1.96630 2.01876 2.20330 2.06112 1.92070 2.22494 2.13755 2.00060 2.08425 2.19834 2.09283 2.08120 2.10916 2.03658 2.13631 2.11029 2.07305 2.10378 2.10636 2.07175 2.06252 2.14891 1.94224 1.94219 1.89886 1.87697 1.90144 1.90138 0.00009 -3.14154 -0.00010 -3.14155 0.00001 3.14155 0.00007 3.14151 -0.00008 3.14155 3.14156 0.00000 0.00002 -3.14152 3.14156 0.00002 -3.14157 0.00002 -0.00002 3.14158 -1.04562 1.04744 -3.14074 2.09612 -2.09399 0.00101 -3.14156 0.00004 -0.00002 3.14158 -3.14159 0.00002 0.00000 -3.14158 -3.14158 0.00000 0.00001 3.14159 0.00006 -0.00005 -0.00037 -0.00007 0.00007 -0.00052 -0.00004 -0.00024 0.00003 -0.00021 0.00008 -0.00018 -0.00010 -0.00005 -0.00014 -0.00002 -0.00002 0.00007 0.00027 0.00035 -0.00013 0.00034 -0.00021 -0.00016 0.00001 0.00014 -0.00034 -0.00014 0.00048 -0.00017 -0.00012 0.00029 -0.00015 0.00007 0.00008 -0.00030 0.00017 0.00013 -0.00014 -0.00008 0.00022 0.00007 0.00007 0.00022 -0.00004 -0.00017 -0.00017 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 -0.00002 0.00002 0.00000 -0.00002 0.00002 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 0.00096 0.00081 0.00043 0.00053 -0.00029 -0.00024 -0.00012 -0.00018 -0.00013 0.00002 -0.00018 -0.00017 -0.00012 -0.00014 -0.00014 -0.00008 -0.00008 -0.00003 -0.00023 0.00009 0.00012 0.00028 -0.00041 0.00000 -0.00027 0.00027 0.00001 0.00007 -0.00009 -0.00028 -0.00034 0.00063 -0.00038 0.00014 0.00024 -0.00071 0.00032 0.00039 -0.00033 -0.00027 0.00060 -0.00015 -0.00015 -0.00030 0.00008 0.00028 0.00028 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00007 -0.00001 0.00005 -0.00005 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00032 -0.00127 -0.00047 0.00028 -0.00067 0.00007 -0.00041 0.00022 -0.00054 0.00034 -0.00025 -0.00023 0.00003 -0.00035 0.00000 0.00000 0.00023 0.00119 0.00133 -0.00056 0.00121 -0.00065 -0.00047 0.00006 0.00040 -0.00150 -0.00056 0.00206 -0.00059 -0.00033 0.00093 -0.00039 0.00019 0.00020 -0.00092 0.00060 0.00031 -0.00044 -0.00019 0.00063 0.00059 0.00059 0.00144 -0.00014 -0.00130 -0.00129 -0.00025 -0.00013 0.00028 0.00015 0.00001 0.00011 -0.00021 -0.00007 0.00020 0.00009 0.00011 -0.00001 -0.00004 -0.00014 0.00007 -0.00003 -0.00009 -0.00008 0.00004 0.00005 -0.00028 0.00033 0.00003 -0.00043 0.00019 -0.00012 -0.00007 -0.00007 0.00004 0.00003 0.00000 -0.00004 -0.00001 -0.00005 -0.00004 0.00000 -0.00003 0.00000 0.00088 0.00049 -0.00084 0.00006 -0.00001 -0.00090 -0.00005 -0.00060 0.00009 -0.00051 0.00017 -0.00042 -0.00035 -0.00011 -0.00049 -0.00008 -0.00008 0.00020 0.00096 0.00142 -0.00044 0.00149 -0.00106 -0.00047 -0.00021 0.00067 -0.00148 -0.00049 0.00197 -0.00088 -0.00068 0.00155 -0.00077 0.00034 0.00044 -0.00163 0.00092 0.00071 -0.00077 -0.00046 0.00123 0.00044 0.00044 0.00114 -0.00006 -0.00102 -0.00102 -0.00024 -0.00012 0.00026 0.00014 0.00001 0.00011 -0.00020 -0.00007 0.00019 0.00008 0.00010 -0.00001 -0.00004 -0.00013 0.00006 -0.00003 -0.00009 -0.00008 0.00004 0.00005 -0.00024 0.00027 0.00001 -0.00038 0.00013 -0.00012 -0.00006 -0.00007 0.00003 0.00003 0.00000 -0.00003 -0.00001 -0.00005 -0.00004 0.00000 -0.00003 0.00000 3.41500 3.43872 3.41542 3.54215 2.65521 2.48169 2.71586 2.67507 2.66085 2.82926 2.65515 2.65906 2.06365 2.67329 2.06412 2.08833 2.08835 2.08089 1.51938 1.96773 2.01833 2.20480 2.06006 1.92023 2.22473 2.13823 1.99912 2.08376 2.20031 2.09195 2.08052 2.11071 2.03581 2.13665 2.11073 2.07142 2.10469 2.10707 2.07098 2.06206 2.15014 1.94268 1.94263 1.90000 1.87691 1.90042 1.90036 -0.00014 3.14153 0.00017 -3.14141 0.00002 -3.14153 -0.00013 3.14144 0.00011 -3.14156 -3.14153 -0.00001 -0.00002 3.14153 -3.14156 -0.00001 3.14152 -0.00006 0.00002 -3.14156 -1.04587 1.04771 -3.14072 2.09575 -2.09386 0.00089 3.14157 -0.00003 0.00001 -3.14158 -3.14159 -0.00002 -0.00001 3.14156 3.14157 0.00000 -0.00002 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000515 0.000148 0.005184 0.000965 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.601285e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 4 5 5 6 7 8 9 9 10 10 12 12 12 8 11 6 7 5 7 6 8 9 12 10 11 13 11 14 15 16 17 1.8067 1.8194 1.8078 1.8744 1.4051 1.3137 1.4372 1.4159 1.408 1.4974 1.405 1.4073 1.0922 1.4147 1.0925 1.1051 1.1051 1.1011 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 6 5 4 4 6 3 3 5 3 3 4 1 1 5 6 6 11 8 8 11 2 2 9 7 7 7 15 15 16 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 7 7 6 8 8 5 9 9 4 12 12 5 10 10 11 13 13 11 14 14 9 10 10 15 16 17 16 17 17 86.9988 112.6609 115.6666 126.24 118.0934 110.0478 127.4794 122.4728 114.6259 119.4187 125.9554 119.9104 119.2439 120.8458 116.6875 122.4017 120.9108 118.7768 120.5375 120.6857 118.7025 118.1738 123.1237 111.2823 111.2793 108.7969 107.5425 108.9445 108.9408 -DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 7 7 6 6 7 7 5 5 4 4 8 8 4 4 6 6 3 3 5 5 3 3 3 4 4 4 1 1 5 5 6 6 13 13 8 8 14 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 7 7 5 5 7 7 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 5 9 4 12 6 8 3 12 3 9 3 9 1 10 1 10 11 13 11 13 15 16 17 15 16 17 11 14 11 14 2 10 2 10 2 9 2 0.0053 180.0032 -0.0055 -179.9976 0.0004 -180.0025 0.004 179.9955 -0.0046 -180.0027 -180.0019 0.0 0.0011 180.0041 -180.0019 0.0011 180.0013 0.0013 -0.001 -180.001 -59.9098 60.0141 -179.9511 120.0991 -119.977 0.0578 180.0019 0.0022 -0.0011 -180.0008 -179.9999 0.001 0.0001 180.001 180.0009 0.0001 0.0006 -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|-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 0 213.0632999999999 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74382 1.22404 0.97453 1.00942 1.09406 0.91454 1.80375 1.78299 1.80207 0.22654 0.22831 0.22740 0.94416 0.67932 0.91458 0.92779 0.50822 0.94528 0.74381 1.22404 0.97440 1.00983 1.08888 0.92504 1.78509 1.80149 1.80236 0.22811 0.22692 0.22756 0.70612 0.91305 0.91628 0.56108 0.90144 0.96105 0.74105 1.22733 0.97809 1.00658 1.08491 0.86700 1.79099 1.79896 1.80697 0.21138 0.20982 0.20929 0.61275 0.71833 0.81153 0.27979 0.52417 0.85103 1.15975 0.83029 0.88923 0.73426 0.93425 1.11851 0.87584 -0.02267 0.19360 0.27344 1.17430 0.81392 0.76220 0.29548 0.86056 0.89959 0.85086 -0.07639 -0.25799 0.20045 1.17430 0.81386 0.74479 0.64919 0.91355 0.89797 0.82760 0.02761 0.00688 0.28131 1.17453 0.81397 0.78026 0.47060 0.93978 0.81850 0.78738 -0.05015 0.09927 0.26302 1.17432 0.81387 0.74441 0.70311 0.96173 0.81465 0.83543 0.05921 -0.06298 0.25098 1.17427 0.81407 0.74457 0.52924 0.89381 0.95074 0.80772 0.00477 0.16164 0.20647 1.17431 0.81405 0.74840 0.50122 0.92674 0.91136 0.80335 0.10235 0.02581 0.21854 1.17437 0.81398 0.75452 0.61178 0.81571 0.94332 0.83858 -0.05500 -0.00499 0.25410 1.17413 0.81435 0.72350 0.70902 0.86480 0.95794 0.93804 0.12642 0.24507 0.18731 0.51061 0.21548 0.50779 0.21401 0.50458 0.24662 0.50457 0.24659 0.50115 0.23237 -1.7082 1.7310 -0.0001 2.4319 -80.5407 -91.3514 -91.5510 -4.7397 0.0008 -0.0013 7.2737 -3.5370 -3.7366 -4.7397 0.0008 -0.0013 -104.1969 6.1381 0.0131 -2.5247 -1.6115 0.0016 -17.4753 -1.2455 0.0100 -0.0001 -2630.6081 -1359.1068 -106.8648 -41.3317 -0.0870 31.9395 -0.0499 -0.0903 -0.0485 -697.6922 -491.9258 -255.4458 -0.0209 -0.0443 2.1009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.0632999999999 AuxInfo=1/0/N:12,10,9,7,11,8,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:17ClClSN2C3C3C3C3C3C3C3CHHHHH/rB:;;;s4;s3s5;s3s4;s1s5;s6;s8;s2s9s10;s7;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.545176 0.000000 5.435411 5.672862 0.000000 3.177041 6.031497 2.700262 0.000000 2.796420 4.631307 2.667402 1.405081 0.000000 4.122198 4.078392 1.807807 2.406058 1.437198 0.000000 4.486097 6.567038 1.874393 1.313734 2.263298 2.535092 0.000000 1.806672 4.091707 4.013140 2.516194 1.415899 2.446802 3.618802 0.000000 4.667187 2.783961 2.889346 3.724702 2.494187 1.408013 3.939757 2.860574 0.000000 2.778135 2.782501 4.607042 3.778325 2.453284 2.813728 4.704885 1.404959 2.481513 0.000000 4.092029 1.819438 4.136091 4.212203 2.812073 2.396462 4.798206 2.426715 1.407339 1.414702 0.000000 5.568472 8.056535 2.917712 2.505677 3.710841 3.999593 1.497450 4.996969 5.389967 6.164070 6.294818 0.000000 5.759153 2.917572 3.135451 4.602170 3.493070 2.196267 4.573571 3.952637 1.092224 3.466721 2.180094 5.928280 0.000000 2.912839 2.908190 5.698612 4.682385 3.444694 3.906163 5.707792 2.174260 3.464315 1.092543 2.184624 7.135588 4.358844 0.000000 6.268424 8.472996 3.160447 3.227735 4.321304 4.438164 2.159864 5.629056 5.771773 6.731649 6.760503 1.105138 6.204090 7.722474 0.000000 6.267380 8.473068 3.161244 3.227084 4.320901 4.438334 2.159835 5.628437 5.772035 6.731241 6.760464 1.105149 6.204635 7.721947 1.782959 0.000000 5.307383 8.565774 3.852891 2.623677 4.002428 4.625021 2.125369 5.105637 6.032643 6.401282 6.759052 1.101054 6.698903 7.279897 1.795476 1.795443 0.000000 0.8459216 0.4386871 0.2894078 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= 146 146 146 146 146 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 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= 4465 NPrTT= 21585 LenC2= 3941 LenP2D= 12872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.93D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 145 145 145 145 145 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1679.79652379889 -1679.77590235655 0.020621442336 -1679.95106710513 -0.175164748579 -1679.94665860206 0.004408503069 -1680.03667718298 -0.090018580916 -1680.03879805833 -0.002120875351 -1680.03935850151 -0.000560443183 -1680.03946157928 -0.000103077768 -1680.03946398123 -0.000002401953 -1680.03953287138 -0.000068890150 -1680.03953299449 -0.000000123108 -1680.03953284122 0.000000153272 -1680.03953307037 -0.000000229151 -1680.03953308317 -0.000000012803 -1680.03953308333 -0.000000000153 -1680.03953308338 -0.000000000053 -1680.03953308340 -0.000000000024 -1680.03953308 17 1.675414731763e+03 -5.814386505530e+03 1.538594398628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181520. IVT= 91580 IEndB= 91580 NGot= 402653184 MDV= 331333525 LenX= 331333525 LenY= 331309368 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.72039368e-01 6.81012166e-01 -2.53439142e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.008098739 -0.047081945 -0.000007458 0.043519553 0.014937007 0.000008855 -0.015048323 0.038751459 0.000017300 0.013751030 -0.015933569 0.000011200 -0.014640453 -0.007217128 -0.000000853 0.002011698 -0.013057854 -0.000025268 0.007448319 0.001068576 -0.000024704 0.003967156 0.031455827 0.000030295 0.002683766 0.009281285 0.000011812 0.004709674 -0.003542587 -0.000007196 -0.024203167 -0.008006011 -0.000014252 -0.023731741 -0.008104866 0.000013157 0.001593466 0.001334767 0.000000110 0.000066259 -0.000226442 -0.000002167 0.000508341 0.002393547 0.000877491 0.000508856 0.002395637 -0.000887030 0.004954305 0.001552297 -0.000001293 0.047081945 0.013666188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1680.05256259275 -1680.05260023941 -0.000037646664 -1680.05258978942 0.000010449995 -1680.05261299481 -0.000023205388 -1680.05261492924 -0.000001934436 -1680.05261495806 -0.000000028820 -1680.05261497574 -0.000000017680 -1680.05261497632 -0.000000000573 -1680.05261497648 -0.000000000160 -1680.05261497648 -0.000000000001 -1680.05261498 10 1.674672652352e+03 -5.775099876064e+03 1.519394731932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181520. IVT= 91580 IEndB= 91580 NGot= 402653184 MDV= 331333525 LenX= 331333525 LenY= 331309368 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.718008 -100.715356 -88.134560 -14.029798 -9.995280 -9.990280 -9.990113 -9.972467 -9.972232 -9.945408 -9.942018 -9.923678 -9.196982 -9.194185 -7.735839 -7.022919 -7.020377 -7.008929 -7.008560 -7.006249 -7.005372 -5.757682 -5.753580 -5.747011 -0.914232 -0.834705 -0.803566 -0.773893 -0.739225 -0.715155 -0.685085 -0.661082 -0.568292 -0.564856 -0.531915 -0.474085 -0.458152 -0.448859 -0.418308 -0.418208 -0.395071 -0.388986 -0.386264 -0.375932 -0.354806 -0.343709 -0.336229 -0.324107 -0.289829 -0.284762 -0.276965 -0.267791 -0.245794 -0.234333 -0.224153 -0.088554 -0.066308 -0.058253 -0.028258 -0.025218 -0.003465 0.033472 0.078055 0.087602 0.114697 0.129735 0.131243 0.141110 0.150580 0.160468 0.183310 0.212612 0.223687 0.236217 0.240259 0.251271 0.258748 0.299441 0.306556 0.315298 0.315318 0.324234 0.326966 0.359480 0.359590 0.362083 0.365925 0.380550 0.390253 0.397859 0.412041 0.418447 0.421401 0.469419 0.486003 0.503698 0.508248 0.529068 0.538479 0.569178 0.575016 0.580626 0.596395 0.622353 0.630043 0.650420 0.675464 0.697883 0.700360 0.724862 0.739427 0.755598 0.797955 0.849434 0.853501 0.891460 0.919044 0.939425 0.965935 0.978983 1.022473 1.040510 1.095174 1.097433 1.119921 1.173330 1.234510 1.265813 1.344830 1.426105 5.073366 5.102572 5.201036 5.857786 5.869888 5.888779 5.894750 5.902166 5.908471 7.454672 8.776744 8.850292 22.245186 22.424829 22.491961 22.548784 22.605161 22.627886 22.657595 22.751396 31.514525 191.722685 217.672055 217.761198 137.016877 137.016878 121.095834 22.045411 15.955808 15.955644 15.956770 15.954140 15.952867 15.954370 15.954132 15.955467 21.398149 21.398377 18.392486 20.478916 20.478750 20.497717 20.497755 20.497745 20.498527 17.454758 17.459887 17.470963 1.843179 1.902875 2.534322 2.291054 2.327356 1.794938 2.079391 1.823093 1.929882 1.817947 1.543708 1.429503 1.514079 1.812508 1.022968 1.808419 1.428434 1.024080 1.575976 1.914280 1.581759 1.378162 1.918225 1.668040 1.754153 2.401550 2.393526 2.084751 2.040185 1.578220 1.781536 1.750377 1.589720 2.460646 1.826454 2.406949 2.688694 2.516842 1.959152 1.279727 1.459776 1.266095 1.253889 1.439011 1.304902 1.045735 1.184976 1.588563 1.369534 1.586240 1.216028 1.294253 1.184522 1.391528 1.573103 2.194754 1.397109 1.531448 1.694333 2.584734 1.513201 2.020966 2.404245 2.613134 1.550515 1.851809 2.436063 2.055139 1.536271 2.355111 2.644793 2.633374 1.676016 2.643088 3.395172 2.520409 2.402101 2.545483 2.217100 3.215019 2.536826 2.583473 3.144546 2.453963 3.129202 2.778684 2.672017 2.805680 2.848489 2.665724 2.970630 2.963274 2.804367 2.987777 3.030219 2.837940 3.094551 2.527633 3.320184 2.846137 3.225428 3.503817 2.785792 2.778681 3.141569 4.048726 13.839522 13.890030 13.869814 16.518445 16.516489 16.540981 16.553406 16.572965 16.519188 29.811312 34.840207 34.894636 57.408695 57.411314 57.406909 57.407731 57.386596 57.396582 57.397517 57.384165 80.068097 495.326154 561.894592 561.991629 1.674672652352D+03 PT373S 2018-03-29T03:23:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl S N C C C C C C C C H H H H H 0.049168 0.003438 0.270038 0.013481 0.477016 -0.337070 -0.097159 -0.294736 -0.287309 -0.226142 -0.146379 -0.740583 0.273906 0.278206 0.248797 0.248839 0.266489 0.00000 -9.99028 -9.99011 -9.97247 -9.97223 -9.94541 -9.94202 -9.92368 -9.19698 -9.19419 -7.73584 -7.02292 -7.02038 -7.00893 -7.00856 -7.00625 -7.00537 -5.75768 -5.75358 -5.74701 -0.91423 -0.83471 -0.80357 -0.77389 -0.73922 -0.71515 -0.68509 -0.66108 -0.56829 -0.56486 -0.53191 -0.47409 -0.45815 -0.44886 -0.41831 -0.41821 -0.39507 -0.38899 -0.38626 -0.37593 -0.35481 -0.34371 -0.33623 -0.32411 -0.28983 -0.28476 -0.27697 -0.26779 -0.24579 -0.23433 -0.22415 -0.08855 -0.06631 -0.05825 -0.02826 -0.02522 -0.00346 0.03347 0.07806 0.08760 0.11470 0.12973 0.13124 0.14111 0.15058 0.16047 0.18331 0.21261 0.22369 0.23622 0.24026 0.25127 0.25875 0.29944 0.30656 0.31530 0.31532 0.32423 0.32697 0.35948 0.35959 0.36208 0.36593 0.38055 0.39025 0.39786 0.41204 0.41845 0.42140 0.46942 0.48600 0.50370 0.50825 0.52907 0.53848 0.56918 0.57502 0.58063 0.59639 0.62235 0.63004 0.65042 0.67546 0.69788 0.70036 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9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22400 0.97485 1.00982 1.09442 0.92200 1.80338 1.78152 1.80236 0.22694 0.22895 0.22769 0.93489 0.65362 0.91447 0.94603 0.54924 0.96526 0.74384 1.22401 0.97471 1.01018 1.09049 0.92821 1.78360 1.80126 1.80255 0.22874 0.22729 0.22782 0.68028 0.90579 0.91552 0.59387 0.92368 0.97739 0.74109 1.22727 0.97886 1.00633 1.08891 0.87973 1.79016 1.79729 1.80721 0.21175 0.21043 0.20952 0.59782 0.69166 0.81044 0.31767 0.52994 0.86920 1.15978 0.83027 0.89183 0.73534 0.93910 1.10655 0.87825 -0.02022 0.18789 0.27821 1.17432 0.81395 0.76405 0.30007 0.86521 0.89481 0.84499 -0.08027 -0.28603 0.20162 1.17440 0.81389 0.74172 0.68081 0.89195 0.87647 0.81934 0.06334 0.00141 0.28125 1.17464 0.81394 0.77964 0.50565 0.92604 0.79794 0.76840 -0.03729 0.10003 0.25894 1.17445 0.81390 0.73945 0.74844 0.94569 0.77079 0.82855 0.03483 -0.05320 0.24956 1.17432 0.81409 0.74711 0.54223 0.88560 0.95127 0.79769 0.00739 0.15657 0.21124 1.17434 0.81407 0.75078 0.51366 0.92475 0.90972 0.79545 0.09677 0.02907 0.22119 1.17450 0.81400 0.75024 0.65022 0.77470 0.92744 0.83088 -0.04034 -0.03473 0.25350 1.17416 0.81435 0.72516 0.71677 0.84904 0.95951 0.93697 0.12763 0.23431 0.18929 0.50858 0.21601 0.50619 0.21076 0.50396 0.24962 0.50395 0.24959 0.50352 0.23049 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl S N C C C C C C C C H H H H H -0.003267 -0.039227 0.234739 0.013003 0.507288 -0.344580 -0.087929 -0.252463 -0.287510 -0.229802 -0.100393 -0.727185 0.275408 0.283041 0.246425 0.246459 0.265992 0.00000 -8.06830653e-01 7.31485643e-01 -7.17475617e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0508 1.8593 -0.0002 2.7681 -81.2792 -91.7575 -92.2129 -4.8623 0.0009 -0.0005 7.1373 -3.3410 -3.7964 -4.8623 0.0009 -0.0005 -112.0332 6.4920 0.0083 -4.5049 -3.4296 -0.0016 -18.5520 -2.1408 0.0073 0.0009 -2748.5564 -1434.1971 -108.1616 -51.7106 -0.0601 30.0330 -0.0282 -0.0643 -0.0335 -723.9597 -511.1588 -269.9826 -0.0132 -0.0350 1.3229 0 -1680.052615 9.852E-9 2.96E-4 5.3064331,-2.4839256,-2.8225074,-3.615013,0.0006514,-0.0003891 C01 [X(C8H5Cl2N1S1)] -0.8068307 0.7314856 -0.0000717 @ -0.000026741 -0.000058308 -0.000001050 -0.000051348 0.000003334 0.000000384 0.000329584 -0.000426655 0.000006056 -0.000064651 0.000978667 0.000004402 -0.000054121 -0.000657347 0.000002967 -0.000098326 0.000103022 -0.000006424 -0.000371059 -0.000751426 -0.000008054 -0.000092637 0.000790693 0.000003848 0.000295880 0.000273263 0.000000032 0.000553125 -0.000389864 -0.000001475 -0.000508629 -0.000051409 -0.000001393 0.000554501 0.000363238 -0.000000596 -0.000027756 -0.000096773 0.000000294 -0.000094050 0.000103136 0.000000167 -0.000071449 -0.000087827 -0.000002529 -0.000070985 -0.000086775 0.000003735 -0.000201336 -0.000008969 -0.000000364 213.0632999999999 AuxInfo=1/0/N:12,10,9,7,11,8,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:17ClClSN2C3C3C3C3C3C3C3CHHHHH/rB:;;;s4;s3s5;s3s4;s1s5;s6;s8;s2s9s10;s7;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000285292 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H5Cl2NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.0632999999999 0 1 AuxInfo=1/0/N:12,10,9,7,11,8,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:17ClClSN2C3C3C3C3C3C3C3CHHHHH/rB:;;;s4;s3s5;s3s4;s1s5;s6;s8;s2s9s10;s7;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20985.inp" -scrdir="/scratch/" chk=000285292-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 000285292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 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| 0.000980 0.000296 0.008195 0.001981 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.909404e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 900.9798648117 154 344 154 55 55 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 0 213.0632999999999 AuxInfo=1/0/N:12,10,9,7,11,8,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:17ClClSN2C3C3C3C3C3C3C3CHHHHH/rB:;;;s4;s3s5;s3s4;s1s5;s6;s8;s2s9s10;s7;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.545176 0.000000 5.435410 5.672862 0.000000 3.177041 6.031497 2.700262 0.000000 2.796420 4.631307 2.667402 1.405082 0.000000 4.122198 4.078392 1.807807 2.406058 1.437198 0.000000 4.486097 6.567039 1.874393 1.313734 2.263298 2.535093 0.000000 1.806672 4.091707 4.013140 2.516194 1.415899 2.446803 3.618803 0.000000 4.667188 2.783961 2.889345 3.724703 2.494187 1.408013 3.939757 2.860575 0.000000 2.778135 2.782502 4.607042 3.778326 2.453284 2.813728 4.704886 1.404959 2.481514 0.000000 4.092029 1.819438 4.136091 4.212204 2.812072 2.396462 4.798206 2.426715 1.407340 1.414702 0.000000 5.568472 8.056534 2.917712 2.505677 3.710841 3.999593 1.497449 4.996969 5.389966 6.164070 6.294817 0.000000 5.759153 2.917572 3.135450 4.602170 3.493070 2.196266 4.573571 3.952637 1.092223 3.466721 2.180094 5.928279 0.000000 2.912839 2.908189 5.698612 4.682385 3.444693 3.906162 5.707792 2.174260 3.464315 1.092542 2.184623 7.135588 4.358843 0.000000 6.268424 8.472996 3.160447 3.227735 4.321304 4.438164 2.159863 5.629056 5.771773 6.731648 6.760503 1.105138 6.204089 7.722474 0.000000 6.267379 8.473068 3.161244 3.227083 4.320901 4.438334 2.159835 5.628437 5.772035 6.731241 6.760464 1.105148 6.204634 7.721946 1.782959 0.000000 5.307383 8.565773 3.852891 2.623676 4.002428 4.625021 2.125368 5.105637 6.032643 6.401281 6.759052 1.101054 6.698902 7.279897 1.795476 1.795443 0.000000 C8H5Cl2NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.0632999999999 AuxInfo=1/0/N:12,10,9,7,11,8,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:17ClClSN2C3C3C3C3C3C3C3CHHHHH/rB:;;;s4;s3s5;s3s4;s1s5;s6;s8;s2s9s10;s7;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.8459216 0.4386871 0.2894078 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= 4465 NPrTT= 21585 LenC2= 3941 LenP2D= 12872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.93D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 144 145 145 145 145 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1679.82492276826 -1679.76202548731 0.062897280944 -1679.94461368815 -0.182588200832 -1679.96962907343 -0.025015385288 -1680.04908849883 -0.079459425397 -1680.05169505507 -0.002606556242 -1680.05239396222 -0.000698907149 -1680.05251972415 -0.000125761928 -1680.05252427951 -0.000004555356 -1680.05261466759 -0.000090388084 -1680.05261470931 -0.000000041716 -1680.05261458971 0.000000119592 -1680.05261486109 -0.000000271373 -1680.05261488398 -0.000000022892 -1680.05261488431 -0.000000000334 -1680.05261488439 -0.000000000078 -1680.05261488438 0.000000000010 -1680.05261488439 -0.000000000007 -1680.05261488 18 1.674672657803e+03 -5.775099874034e+03 1.519394736535e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181768. IVT= 91828 IEndB= 91828 NGot= 939524096 MDV= 868204189 LenX= 868204189 LenY= 868180032 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= 11935 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73095316. 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= 11935 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= 1.01D-14 1.85D-09 XBig12= 4.58D+02 1.24D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.01D-14 1.85D-09 XBig12= 1.39D+02 2.06D+00. 51 vectors produced by pass 2 Test12= 1.01D-14 1.85D-09 XBig12= 9.03D-01 1.51D-01. 51 vectors produced by pass 3 Test12= 1.01D-14 1.85D-09 XBig12= 1.41D-03 6.60D-03. 47 vectors produced by pass 4 Test12= 1.01D-14 1.85D-09 XBig12= 3.39D-07 6.21D-05. 15 vectors produced by pass 5 Test12= 1.01D-14 1.85D-09 XBig12= 7.54D-11 1.26D-06. 2 vectors produced by pass 6 Test12= 1.01D-14 1.85D-09 XBig12= 1.26D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 268 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.571 0.780 145.477 -0.010 0.004 50.752 374.246 5.277 332.912 -0.020 0.009 75.325 (Enter /mnt/data/applications/G09/g09/l716.exe) PT568.900S 2018-03-29T03:26:18.000+02:00 -100.71801 -100.71536 -88.13456 -14.02980 -9.99528 -9.99028 -9.99011 -9.97247 -9.97223 -9.94541 -9.94202 -9.92368 -9.19698 -9.19419 -7.73584 -7.02292 -7.02038 -7.00893 -7.00856 -7.00625 -7.00537 -5.75768 -5.75358 -5.74701 -0.91423 -0.83470 -0.80357 -0.77389 -0.73922 -0.71515 -0.68509 -0.66108 -0.56829 -0.56486 -0.53191 -0.47409 -0.45815 -0.44886 -0.41831 -0.41821 -0.39507 -0.38899 -0.38626 -0.37593 -0.35481 -0.34371 -0.33623 -0.32411 -0.28983 -0.28476 -0.27697 -0.26779 -0.24579 -0.23433 -0.22415 -0.08855 -0.06631 -0.05825 -0.02826 -0.02522 -0.00346 0.03347 0.07806 0.08760 0.11470 0.12974 0.13124 0.14111 0.15058 0.16047 0.18331 0.21261 0.22369 0.23622 0.24026 0.25127 0.25875 0.29944 0.30656 0.31530 0.31532 0.32423 0.32697 0.35948 0.35959 0.36208 0.36592 0.38055 0.39025 0.39786 0.41204 0.41845 0.42140 0.46942 0.48600 0.50370 0.50825 0.52907 0.53848 0.56918 0.57502 0.58063 0.59639 0.62235 0.63004 0.65042 0.67546 0.69788 0.70036 0.72486 0.73943 0.75560 0.79796 0.84943 0.85350 0.89146 0.91904 0.93943 0.96594 0.97898 1.02247 1.04051 1.09517 1.09743 1.11992 1.17333 1.23451 1.26581 1.34483 1.42611 5.07337 5.10257 5.20104 5.85779 5.86989 5.88878 5.89475 5.90217 5.90847 7.45467 8.77674 8.85029 22.24519 22.42483 22.49196 22.54878 22.60516 22.62789 22.65759 22.75140 31.51452 191.72269 217.67206 217.76120 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl S N C C C C C C C C H H H H H -0.003268 -0.039227 0.234739 0.013003 0.507285 -0.344574 -0.087929 -0.252464 -0.287513 -0.229802 -0.100392 -0.727185 0.275409 0.283041 0.246425 0.246460 0.265992 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl S N C C C C C C C C -0.003268 -0.039227 0.234739 0.013003 0.507285 -0.344574 -0.087929 -0.252464 -0.012104 0.053239 -0.100392 0.031692 0.00000 -8.08550128e-01 -7.29584103e-01 7.21185806e-05 1.96571410e+02 7.80237745e-01 1.45477157e+02 -1.00907639e-02 3.52209731e-03 5.07515554e+01 -0.0034 -0.0020 -0.0017 5.5646 6.0425 7.9874 77.2511 92.0473 127.9622 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 77.2472 92.0396 127.9613 157.6747 174.0814 188.6624 213.9323 286.9266 331.4825 354.1647 382.3603 409.1730 515.4695 517.5610 518.0938 536.6022 581.2769 588.3741 720.1655 745.1231 783.4839 841.7375 855.7564 861.2012 985.2945 1036.2194 1060.3300 1099.3045 1137.7897 1184.9722 1246.7680 1338.1285 1390.8573 1394.0731 1421.6111 1454.2719 1454.8186 1540.7038 1557.1695 1596.3271 2992.3203 3073.1269 3121.3340 3182.3115 3184.2728 4.4359 1.1214 13.0280 7.4512 16.0162 4.7101 4.5588 4.8787 13.2206 5.6929 10.9655 8.0192 5.6239 6.0080 6.7301 6.2215 3.9923 6.0186 11.3630 7.9984 10.8626 6.3601 1.4152 1.3634 2.3379 1.4285 2.3972 3.9124 3.0247 1.7019 3.2644 3.1892 2.6989 1.6464 4.4614 1.0905 1.0441 8.0682 7.4883 9.1767 1.0370 1.0977 1.0991 1.0932 1.0936 0.0156 0.0056 0.1257 0.1091 0.2860 0.0988 0.1229 0.2366 0.8559 0.4207 0.9446 0.7910 0.8804 0.9482 1.0644 1.0555 0.7948 1.2276 3.4722 2.6164 3.9287 2.6550 0.6106 0.5958 1.3373 0.9037 1.5879 2.7857 2.3070 1.4080 2.9897 3.3646 3.0761 1.8852 5.3123 1.3589 1.3020 11.2840 10.6981 13.7779 5.4708 6.1082 6.3091 6.5230 6.5330 0.5319 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