Gaussian 09 GINC-KIMIK2064 CBGUSER 000285937 EM64L-G09RevD.01 28-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 239.65649999999988 0 1 AuxInfo=1/0/N:14,15,13,10,9,12,11,5,4,8,7,6,16,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:23ClSO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s2s5;s6;s4;s5;s7;s8;s9s12;s10;s11s14;s1s3s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23675.inp" -scrdir="/scratch/" chk=000285937.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 000285937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 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 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 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 6 7 16 5 6 9 7 10 8 11 12 16 13 17 14 18 15 19 13 20 21 15 22 23 1.7791 1.7502 1.766 1.1979 1.463 1.414 1.3975 1.4174 1.3985 1.397 1.3881 1.404 1.4678 1.4022 1.0901 1.3983 1.0876 1.4 1.089 1.4001 1.0929 1.0908 1.4025 1.0897 1.0897 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 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 6 5 5 6 4 4 7 2 2 4 2 2 5 6 6 12 4 4 13 5 5 14 7 7 15 8 8 13 9 9 12 10 10 15 11 11 14 1 1 3 2 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 7 6 9 9 7 10 10 4 8 8 5 11 11 12 16 16 13 17 17 14 18 18 15 19 19 13 20 20 12 21 21 15 22 22 14 23 23 3 8 8 91.5031 111.5371 129.9122 118.5507 112.2509 128.4453 119.3038 112.8824 124.6226 122.4949 111.8264 126.136 122.0376 118.1845 115.4133 126.4023 119.3581 120.3817 120.2602 118.9382 120.5348 120.527 117.9703 121.3645 120.6651 119.8555 120.5315 119.6129 121.5563 119.2573 119.1864 120.9757 119.5713 119.4529 120.7744 119.5968 119.6288 119.9252 114.3024 125.7724 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|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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 7 7 6 6 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 2 2 4 4 2 2 5 5 6 6 16 16 6 6 12 12 4 4 17 17 5 5 18 18 7 7 19 19 8 8 20 20 10 10 22 22 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 6 6 7 7 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 4 8 5 11 7 10 7 10 2 8 2 8 13 17 13 17 2 11 2 11 14 18 14 18 12 16 12 16 15 19 15 19 13 20 13 20 1 3 1 3 12 21 12 21 15 22 15 22 14 23 14 23 9 21 9 21 11 23 11 23 0.0018 -179.9965 -0.0018 179.9977 -0.0001 179.9999 179.999 -0.0011 -0.0013 179.997 179.9995 -0.0021 -179.9947 0.0032 0.0043 -179.9979 0.0014 -179.9982 -179.9985 0.0019 179.9989 0.0002 -0.0012 -179.9999 179.9969 -0.0037 -0.0012 179.9981 179.9993 -0.0023 -0.0012 179.9973 0.0024 -179.994 -179.9968 0.0068 179.996 0.0008 -0.0047 -179.9999 -0.0032 179.9987 179.999 0.0009 -0.0001 179.9987 179.9986 -0.0026 -0.0001 179.9997 -179.9986 0.0012 -0.0003 179.9978 179.9962 -0.0057 0.0008 -179.999 -179.998 0.0022 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|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-06 135 138 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 23 23 23 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= 7021 NPrTT= 35335 LenC2= 6257 LenP2D= 20699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.23D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01192 0.01457 0.01601 0.01772 0.01782 0.01836 0.01860 0.01893 0.02058 0.02068 0.02070 0.02074 0.02085 0.02086 0.02094 0.02098 0.02110 0.02144 0.02175 0.07053 0.09500 0.15801 0.16000 0.16000 0.16000 0.16001 0.16020 0.16089 0.21737 0.22035 0.22402 0.22809 0.24049 0.24767 0.24954 0.25010 0.25356 0.26566 0.27514 0.29402 0.34289 0.34731 0.34797 0.34847 0.34855 0.34943 0.35072 0.35167 0.35987 0.38292 0.39690 0.41196 0.42119 0.43330 0.44071 0.44868 0.45334 0.45488 0.45792 0.46930 0.49077 0.50757 0.85164 RFO step: Lambda=-1.50164539D-06. 1 2 0.00039836 0.00000025 0.00001307 0.00001307 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.61567 3.42749 3.45811 2.33247 2.76490 2.70276 2.67337 2.69225 2.67920 2.69610 2.66011 2.68556 2.78394 2.66619 2.07028 2.66127 2.07049 2.66936 2.06811 2.66471 2.06579 2.06765 2.68434 2.06917 2.06954 1.56110 1.97203 2.23161 2.07955 1.96129 2.24775 2.07414 1.96461 2.20639 2.11219 1.96575 2.18555 2.13188 2.06492 2.07218 2.14608 2.09765 2.09147 2.09407 2.08775 2.09923 2.09620 2.06155 2.11654 2.10510 2.10897 2.06947 2.10475 2.10309 2.09266 2.08744 2.10458 2.09080 2.08780 2.10647 2.08584 2.09088 2.05816 2.00523 2.21979 0.00009 3.14155 -0.00011 3.14128 -0.00002 -3.14147 3.14151 0.00006 -0.00006 -3.14153 3.14159 0.00012 3.14158 -0.00003 -0.00008 3.14149 0.00009 -3.14131 3.14156 0.00016 3.14133 -0.00017 -0.00011 3.14157 -3.14152 0.00007 -0.00007 3.14152 -3.14144 0.00011 -0.00006 3.14148 -0.00002 3.14148 3.14158 -0.00011 -3.14114 -0.00064 0.00045 3.14094 -0.00001 -3.14156 -3.14158 0.00005 -0.00003 -3.14152 3.14148 -0.00002 -0.00008 3.14145 3.14156 -0.00009 0.00006 -3.14157 -3.14144 0.00011 0.00012 -3.14141 -3.14157 0.00008 0.00043 -0.00010 -0.00027 -0.00042 0.00000 0.00025 0.00005 0.00021 0.00005 0.00018 0.00014 0.00002 0.00025 0.00008 0.00002 0.00012 0.00002 0.00008 0.00004 0.00009 -0.00001 0.00003 0.00005 0.00003 0.00002 0.00005 -0.00009 0.00004 0.00005 -0.00003 -0.00001 0.00005 0.00002 0.00006 -0.00008 0.00005 0.00004 -0.00010 -0.00001 -0.00012 0.00013 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00006 0.00003 -0.00009 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00012 0.00003 -0.00015 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 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00004 0.00004 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 0.00125 -0.00065 -0.00098 -0.00096 -0.00009 0.00067 0.00009 0.00051 0.00007 0.00071 0.00013 0.00029 0.00065 0.00007 0.00003 0.00029 0.00002 0.00027 0.00005 0.00000 -0.00004 0.00010 0.00010 0.00007 0.00003 0.00020 -0.00036 0.00010 0.00026 -0.00005 -0.00019 0.00023 0.00011 0.00009 -0.00020 0.00009 0.00009 -0.00018 -0.00028 -0.00003 0.00031 -0.00021 0.00040 -0.00020 -0.00021 0.00018 0.00003 0.00000 0.00008 -0.00007 0.00026 0.00029 -0.00055 0.00018 -0.00016 -0.00002 0.00010 -0.00007 -0.00002 0.00006 0.00001 -0.00007 0.00016 -0.00022 0.00032 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00002 0.00003 0.00001 -0.00056 0.00061 -0.00054 0.00063 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00169 0.00002 -0.00029 0.00008 0.00014 0.00003 -0.00001 0.00002 0.00002 -0.00017 0.00015 -0.00036 -0.00009 0.00011 0.00000 -0.00001 0.00001 -0.00007 0.00004 0.00012 0.00001 -0.00002 -0.00005 0.00003 0.00004 0.00008 -0.00001 0.00006 -0.00005 -0.00005 0.00008 -0.00004 -0.00007 0.00019 -0.00012 0.00005 0.00015 -0.00019 0.00029 -0.00044 0.00015 0.00008 -0.00012 0.00004 0.00019 -0.00009 -0.00010 0.00018 0.00000 -0.00017 -0.00007 -0.00006 0.00014 -0.00012 0.00018 -0.00005 -0.00014 0.00007 0.00006 0.00000 -0.00007 0.00007 0.00043 -0.00020 -0.00023 0.00006 0.00010 -0.00005 -0.00003 0.00002 0.00003 -0.00001 0.00001 -0.00006 -0.00009 -0.00003 -0.00007 0.00001 0.00003 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00008 0.00003 0.00012 0.00007 -0.00002 -0.00002 0.00000 0.00001 -0.00010 -0.00005 -0.00005 0.00001 -0.00016 0.00007 -0.00021 0.00001 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00295 -0.00063 -0.00126 -0.00088 0.00005 0.00070 0.00007 0.00053 0.00009 0.00054 0.00028 -0.00007 0.00056 0.00019 0.00003 0.00028 0.00003 0.00019 0.00010 0.00013 -0.00003 0.00008 0.00004 0.00010 0.00007 0.00028 -0.00037 0.00017 0.00021 -0.00010 -0.00010 0.00020 0.00004 0.00028 -0.00032 0.00014 0.00023 -0.00037 0.00001 -0.00047 0.00046 -0.00013 0.00028 -0.00016 -0.00002 0.00009 -0.00007 0.00018 0.00007 -0.00025 0.00018 0.00023 -0.00041 0.00006 0.00002 -0.00007 -0.00004 0.00000 0.00004 0.00006 -0.00006 0.00000 0.00050 -0.00050 0.00001 0.00007 0.00008 -0.00006 -0.00003 0.00002 0.00003 0.00000 0.00001 -0.00006 -0.00007 -0.00004 -0.00005 0.00002 0.00003 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00007 0.00003 0.00008 0.00004 -0.00003 -0.00002 0.00000 0.00001 -0.00006 -0.00003 -0.00002 0.00002 -0.00071 0.00068 -0.00075 0.00064 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 3.61861 3.42685 3.45685 2.33159 2.76494 2.70346 2.67344 2.69278 2.67929 2.69663 2.66039 2.68550 2.78450 2.66638 2.07030 2.66155 2.07053 2.66955 2.06821 2.66484 2.06576 2.06773 2.68438 2.06927 2.06961 1.56139 1.97165 2.23178 2.07975 1.96119 2.24765 2.07434 1.96465 2.20667 2.11187 1.96589 2.18578 2.13151 2.06493 2.07172 2.14654 2.09752 2.09175 2.09391 2.08772 2.09933 2.09614 2.06172 2.11661 2.10485 2.10915 2.06969 2.10434 2.10315 2.09267 2.08737 2.10454 2.09080 2.08784 2.10653 2.08578 2.09087 2.05866 2.00473 2.21980 0.00016 -3.14156 -0.00016 3.14125 0.00000 -3.14144 3.14151 0.00007 -0.00013 3.14158 3.14154 0.00007 -3.14159 -0.00001 -0.00009 3.14150 0.00013 -3.14130 3.14158 0.00016 3.14132 -0.00018 -0.00011 3.14158 -3.14144 0.00010 0.00001 3.14156 -3.14146 0.00009 -0.00006 3.14149 -0.00008 3.14145 3.14156 -0.00009 3.14134 0.00004 -0.00030 3.14158 0.00002 -3.14155 -3.14156 0.00005 -0.00003 -3.14152 3.14147 -0.00002 -0.00008 3.14146 3.14156 -0.00009 0.00006 -3.14155 -3.14147 0.00011 0.00012 -3.14141 -3.14157 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000428 0.000083 0.002583 0.000398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.401634e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 6 7 16 5 6 9 7 10 8 11 12 16 13 17 14 18 15 19 13 20 21 15 22 23 1.9133 1.8137 1.83 1.2343 1.4631 1.4302 1.4147 1.4247 1.4178 1.4267 1.4077 1.4211 1.4732 1.4109 1.0955 1.4083 1.0957 1.4126 1.0944 1.4101 1.0932 1.0942 1.4205 1.095 1.0952 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 6 5 5 6 4 4 7 2 2 4 2 2 5 6 6 12 4 4 13 5 5 14 7 7 15 8 8 13 9 9 12 10 10 15 11 11 14 1 1 3 2 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 7 6 9 9 7 10 10 4 8 8 5 11 11 12 16 16 13 17 17 14 18 18 15 19 19 13 20 20 12 21 21 15 22 22 14 23 23 3 8 8 89.4447 112.9888 127.8618 119.1494 112.3735 128.7868 118.8397 112.5636 126.4168 121.0196 112.6294 125.2229 122.1477 118.3113 118.7274 122.9613 120.1865 119.8324 119.9811 119.6191 120.2773 120.1036 118.1179 121.2689 120.6132 120.8351 118.5716 120.5933 120.4981 119.9003 119.6016 120.5838 119.794 119.6223 120.6918 119.5097 119.7986 117.9241 114.8911 127.1848 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 7 7 6 6 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 2 2 4 4 2 2 5 5 6 6 16 16 6 6 12 12 4 4 17 17 5 5 18 18 7 7 19 19 8 8 20 20 10 10 22 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 6 6 7 7 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 4 8 5 11 7 10 7 10 2 8 2 8 13 17 13 17 2 11 2 11 14 18 14 18 12 16 12 16 15 19 15 19 13 20 13 20 1 3 1 3 12 21 12 21 15 22 15 22 14 23 14 23 9 21 9 21 11 23 11 0.0054 -180.0023 -0.006 179.9823 -0.001 -179.9928 179.9954 0.0036 -0.0036 180.0037 179.9996 0.0069 -180.0008 -0.0019 -0.0045 179.9943 0.0052 -179.9836 179.9979 0.0091 179.985 -0.0099 -0.0063 179.9988 -179.9956 0.004 -0.0039 179.9957 -179.991 0.0063 -0.0037 179.9936 -0.0014 179.9934 179.9991 -0.0061 180.0262 -0.0367 0.0257 179.9629 -0.0006 -179.9982 -179.9995 0.003 -0.0016 -179.9958 179.9933 -0.001 -0.0045 179.9921 179.9983 -0.0052 0.0037 -179.9988 -179.991 0.0065 0.0071 -179.9894 -179.9986 -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|-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 0 0 0 0 0 0 239.65649999999988 AuxInfo=1/0/N:14,15,13,10,9,12,11,5,4,8,7,6,16,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:23ClSO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s2s5;s6;s4;s5;s7;s8;s9s12;s10;s11s14;s1s3s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.802409 0.000000 2.593524 2.616777 0.000000 5.197321 2.643378 4.196589 0.000000 6.394171 2.643666 4.910552 1.462987 0.000000 4.018777 1.750226 2.782730 1.414032 2.378798 0.000000 6.331986 1.766019 4.358984 2.391564 1.417351 2.518784 0.000000 2.732944 2.791678 2.375934 2.464487 3.707565 1.397030 3.899633 0.000000 5.372401 3.962003 5.030033 1.397518 2.591719 2.416914 3.751144 2.832904 0.000000 7.720221 3.972707 6.308665 2.576869 1.398471 3.733980 2.429993 4.999688 3.229261 0.000000 7.584267 2.817269 5.407839 3.706265 2.454216 3.893657 1.388131 5.258374 5.004689 2.838511 0.000000 3.072735 4.062145 3.664098 2.820159 4.268351 2.403260 4.846452 1.403985 2.445631 5.350289 6.234582 0.000000 4.471778 4.505041 4.802492 2.416733 3.825950 2.760850 4.774702 2.426618 1.402182 4.616147 6.117490 1.400075 0.000000 8.775936 4.524987 7.069758 3.810887 2.408987 4.759139 2.768782 6.112606 4.612915 1.398270 2.436497 6.628730 5.986904 0.000000 8.719154 4.076151 6.692733 4.247822 2.796860 4.823896 2.389568 6.220882 5.340302 2.437383 1.400044 7.001986 6.620240 1.402510 0.000000 1.779075 3.023525 1.197891 3.756000 4.780373 2.422011 4.580100 1.467809 4.295261 6.152524 5.809679 2.563509 3.817351 7.111589 6.969649 0.000000 6.428610 4.806637 6.097442 2.163914 2.893252 3.413556 4.245354 3.922966 1.090146 3.032257 5.336432 3.429564 2.166823 4.416518 5.389541 5.385203 0.000000 8.048225 4.806032 6.941809 2.868323 2.164314 4.218456 3.422841 5.321532 3.023063 1.087645 3.926140 5.389327 4.411978 2.164051 3.423385 6.616311 2.471486 0.000000 7.813734 3.037207 5.432463 4.555723 3.445220 4.464368 2.164824 5.742933 5.912228 3.927518 1.089011 6.864120 6.922079 3.425254 2.168244 6.041347 6.337921 5.015139 0.000000 2.655253 4.960435 4.034447 3.912774 5.360688 3.402928 5.893794 2.173585 3.427920 6.432830 7.279954 1.092863 2.160257 7.720134 8.085196 2.840407 4.319918 6.425705 7.859896 0.000000 5.066579 5.595250 5.769669 3.402073 4.734430 3.851607 5.789873 3.410327 2.156590 5.335244 7.103140 2.153934 1.090768 6.731439 7.496732 4.709997 2.484650 4.937134 7.950001 2.472018 0.000000 9.791308 5.614122 8.149597 4.719332 3.397418 5.773836 3.858425 7.098268 5.333531 2.155607 3.417252 7.505789 6.733423 1.089737 2.158143 8.155018 4.942851 2.488550 4.317010 8.588286 7.372255 0.000000 9.699962 4.968926 7.565250 5.336846 3.886427 5.866930 3.380582 7.261332 6.420491 3.418442 2.157416 8.081097 7.708808 2.159975 1.089666 7.934376 6.424602 4.315107 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0.31220 0.22978 -0.01801 -0.34198 -0.44386 -0.00003 0.83487 -0.56803 0.71425 -0.00003 0.33915 -0.00037 -0.81479 0.00048 0.57690 -0.84223 1.93886 -0.00002 1.75882 -0.99559 -0.10592 1.22073 -1.62486 0.67639 0.00034 -0.43446 -0.35752 0.56772 0.63051 0.10188 -0.00002 0.75984 -0.59402 0.70229 -0.40070 -0.18142 -1.04713 -0.24798 -0.12383 0.27472 -0.34935 -0.34772 0.02600 0.29833 -0.25834 -0.29055 -0.34455 1.80801 1.86813 -2.12632 1.39606 -0.71798 1.76077 -0.22679 1.51093 -1.80035 -1.74756 -0.08837 0.00000 0.04166 0.01315 0.00000 -0.00853 0.00837 -0.15813 -0.01016 -0.03404 0.05734 -0.01758 -0.09390 -0.04384 -0.01407 -0.05719 0.03350 0.02035 0.00991 -0.07601 0.02702 -0.02445 -0.00336 -0.03447 -0.00228 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22400 0.97474 1.00986 1.09206 0.90462 1.78531 1.80290 1.80011 0.22839 0.22688 0.22783 0.70339 0.92935 0.88600 0.58392 0.95082 0.94945 0.74108 1.22727 0.97906 1.00489 1.09665 0.86264 1.79075 1.79767 1.80748 0.21126 0.21024 0.20904 0.61154 0.70050 0.82006 0.28690 0.43906 0.83265 1.13249 0.85912 0.98098 0.83980 1.26022 1.13030 1.00663 0.35076 0.18580 0.34401 1.17428 0.81373 0.75478 0.38561 0.91116 0.92628 0.79929 -0.14455 -0.27586 0.20017 1.17428 0.81376 0.75310 0.39351 0.92355 0.90699 0.80620 -0.11595 -0.30507 0.20384 1.17427 0.81362 0.73314 0.80172 0.95423 0.87547 0.80848 0.06048 0.10994 0.28683 1.17430 0.81372 0.73935 0.70379 0.90031 0.92104 0.81251 0.01895 0.01682 0.28033 1.17424 0.81387 0.74954 0.39304 0.90258 0.91418 0.83501 -0.21276 -0.27086 0.20916 1.17436 0.81398 0.75492 0.55024 0.94026 0.93971 0.74269 0.14090 0.11739 0.22535 1.17433 0.81401 0.75155 0.53652 0.92287 0.94773 0.76391 0.03541 0.19798 0.23659 1.17432 0.81406 0.74963 0.53408 0.91205 0.95325 0.77525 -0.01342 0.17397 0.22020 1.17438 0.81397 0.75460 0.56225 0.96296 0.91304 0.74041 0.16781 0.02732 0.21968 1.17436 0.81411 0.75407 0.51333 0.91582 0.94480 0.76706 -0.04325 0.13550 0.24581 1.17437 0.81412 0.75450 0.51186 0.93747 0.92214 0.76399 0.10925 0.00687 0.24569 1.17439 0.81413 0.75704 0.52011 0.93709 0.92375 0.75546 0.11629 -0.00182 0.23940 1.17455 0.81367 0.78362 0.58515 0.84670 0.91921 0.74151 0.07025 0.12632 0.19156 0.51730 0.23564 0.51969 0.24098 0.51639 0.22977 0.51049 0.22843 0.51652 0.24580 0.51802 0.24851 0.51768 0.24526 3.1230 3.6523 -0.0098 4.8055 -100.8593 -98.9293 -109.5690 -9.7879 0.1651 -0.2037 2.2599 4.1899 -6.4498 -9.7879 0.1651 -0.2037 165.5920 81.1028 1.1238 55.0076 39.7627 1.0114 18.3227 10.3707 0.1562 -0.0907 -4511.5193 -1283.5014 -121.9626 -184.6244 -15.6468 -143.6332 3.4072 -20.8963 6.6156 -963.0744 -847.3151 -266.8144 -0.4326 -4.8606 -6.4815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.65649999999988 AuxInfo=1/0/N:14,15,13,10,9,12,11,5,4,8,7,6,16,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:23ClSO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s2s5;s6;s4;s5;s7;s8;s9s12;s10;s11s14;s1s3s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.129105 0.000000 2.719592 2.872622 0.000000 5.344797 2.706662 4.346188 0.000000 6.601781 2.717481 5.138270 1.463120 0.000000 4.207989 1.813747 2.917240 1.430241 2.412645 0.000000 6.631604 1.829955 4.650744 2.399440 1.424679 2.563997 0.000000 2.864246 2.897858 2.427295 2.486807 3.754122 1.426712 3.981670 0.000000 5.450179 4.049242 5.148083 1.414687 2.585120 2.453165 3.766165 2.854577 0.000000 7.919235 4.062249 6.555817 2.598013 1.417773 3.785780 2.447122 5.055157 3.219544 0.000000 7.931666 2.881265 5.745856 3.732623 2.479009 3.958499 1.407669 5.364105 5.030108 2.858023 0.000000 3.099681 4.176611 3.699760 2.837867 4.292682 2.445062 4.910903 1.421139 2.449157 5.371600 6.318275 0.000000 4.500421 4.625980 4.886953 2.449315 3.843469 2.820912 4.826327 2.462185 1.410887 4.621148 6.180675 1.410104 0.000000 9.033990 4.623500 7.371598 3.843806 2.442729 4.829042 2.801100 6.195230 4.615859 1.408282 2.462008 6.673513 6.008251 0.000000 9.040056 4.159500 7.028170 4.283047 2.831748 4.897594 2.418907 6.323446 5.360081 2.456970 1.412566 7.074043 6.668994 1.420490 0.000000 1.913329 3.215908 1.234290 3.819117 4.900862 2.495251 4.765735 1.473197 4.327162 6.280960 6.034735 2.543247 3.829189 7.287387 7.183754 0.000000 6.500489 4.882689 6.225547 2.177968 2.865010 3.448737 4.234272 3.950099 1.095543 2.985309 5.327083 3.439902 2.176148 4.376230 5.368897 5.422696 0.000000 8.191444 4.901527 7.157185 2.893250 2.185622 4.267400 3.446187 5.360499 3.003490 1.095658 3.953658 5.388150 4.393326 2.175212 3.449293 6.711456 2.412206 0.000000 8.206681 3.082366 5.792449 4.584848 3.472810 4.530409 2.185977 5.861365 5.946538 3.952418 1.094397 6.964862 6.999837 3.455839 2.183466 6.293722 6.337812 5.048047 0.000000 2.564904 5.060921 3.993312 3.931028 5.384804 3.431993 5.955777 2.168097 3.441963 6.455515 7.362702 1.093169 2.180013 7.765358 8.157191 2.759322 4.345346 6.426986 7.960261 0.000000 5.047381 5.719295 5.839266 3.439640 4.749389 3.915055 5.838357 3.448616 2.174132 5.329909 7.159566 2.170212 1.094155 6.737687 7.533823 4.710482 2.503773 4.904794 8.022314 2.506958 0.000000 10.034407 5.717926 8.451468 4.756649 3.435555 5.846511 3.896006 7.178277 5.333930 2.171310 3.448313 7.542747 6.744629 1.094958 2.180438 8.325649 4.898730 2.501892 4.353614 8.625613 7.364069 0.000000 10.042930 5.049523 7.917511 5.377393 3.926859 5.945442 3.414202 7.371934 6.445187 3.444780 2.172255 8.160389 7.762419 2.182504 1.095153 8.164186 6.407623 4.347705 2.509341 9.240643 8.617474 2.505945 0.000000 1.0410098 0.2594579 0.2076931 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= 182 182 182 182 182 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 7021 NPrTT= 35335 LenC2= 6218 LenP2D= 20468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.45D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 180 180 180 180 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1431.70798357220 -1431.57538971635 0.132593855851 -1431.89039823863 -0.315008522278 -1431.91823130909 -0.027833070461 -1432.01630471954 -0.098073410452 -1432.02163326007 -0.005328540525 -1432.02321347253 -0.001580212467 -1432.02331810370 -0.000104631166 -1432.02333250538 -0.000014401684 -1432.02345225370 -0.000119748319 -1432.02345094526 0.000001308446 -1432.02345272768 -0.000001782428 -1432.02345268704 0.000000040643 -1432.02345277731 -0.000000090267 -1432.02345277957 -0.000000002263 -1432.02345277971 -0.000000000134 -1432.02345277971 0.000000000000 -1432.02345277974 -0.000000000032 -1432.02345278 18 1.427838339136e+03 -5.790519598532e+03 1.722719712370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 402653184 MDV= 237894424 LenX= 237894424 LenY= 237857883 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22868542e+00 1.43692850e+00 -3.87090629e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.043079479 0.006708456 -0.000443645 -0.003326304 -0.041121595 0.000388175 0.020249142 -0.066938616 0.000848622 0.011668375 -0.004169759 0.000142649 -0.008059943 0.007545018 -0.000153388 0.005026802 0.006224283 -0.000007288 0.002118694 0.013178886 -0.000120347 -0.005849648 -0.005419003 0.000000304 0.003060648 0.006541810 -0.000038017 0.003721176 0.005524635 -0.000023332 0.005389284 -0.010065973 0.000151102 -0.009908098 0.004878126 -0.000130111 -0.002885398 0.011800856 -0.000146738 0.008263654 0.009974428 -0.000036722 0.007802849 -0.007287014 0.000140461 -0.001488877 0.057289829 -0.000587116 0.001906298 0.002996393 -0.000010803 0.000372742 0.005358179 -0.000050937 0.000123148 -0.003859151 0.000035735 -0.000642316 -0.001689433 0.000012179 -0.001064634 0.002546862 -0.000031873 0.003309611 0.001913300 0.000010763 0.003292275 -0.001930517 0.000050326 0.066938616 0.013849842 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1432.03918135581 -1432.03997425560 -0.000792899791 -1432.03986876602 0.000105489579 -1432.03999430997 -0.000125543958 -1432.03999733222 -0.000003022244 -1432.04004148106 -0.000044148842 -1432.04004100484 0.000000476223 -1432.04004163103 -0.000000626188 -1432.04004179596 -0.000000164936 -1432.04004181680 -0.000000020843 -1432.04004181788 -0.000000001078 -1432.04004181794 -0.000000000057 -1432.04004181793 0.000000000010 -1432.04004181793 -0.000000000001 -1432.04004182 14 1.426802339919e+03 -5.734270151914e+03 1.695175764843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 402653184 MDV= 237894424 LenX= 237894424 LenY= 237857883 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.697509 -88.131423 -18.807360 -10.050988 -9.972457 -9.961871 -9.955497 -9.948426 -9.943348 -9.940742 -9.940119 -9.934681 -9.930276 -9.929611 -9.927356 -9.924697 -9.176318 -7.732145 -7.000842 -6.989692 -6.988354 -5.754509 -5.749761 -5.742750 -1.011028 -0.843935 -0.802113 -0.765622 -0.757547 -0.732919 -0.707829 -0.678869 -0.666760 -0.615152 -0.581316 -0.559407 -0.553284 -0.517136 -0.473843 -0.471781 -0.459911 -0.434956 -0.422980 -0.420256 -0.409140 -0.404924 -0.400339 -0.393610 -0.380349 -0.368009 -0.347928 -0.341156 -0.334706 -0.328896 -0.315523 -0.298760 -0.282045 -0.274722 -0.273468 -0.257495 -0.254545 -0.226785 -0.216617 -0.122173 -0.081153 -0.054001 -0.043305 -0.043252 -0.012258 -0.009608 0.030051 0.069589 0.080602 0.095165 0.108017 0.114105 0.117142 0.127460 0.130127 0.160198 0.162730 0.176977 0.186634 0.196078 0.209315 0.219800 0.228563 0.238376 0.239418 0.253809 0.254870 0.257904 0.266659 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15.952465 15.955240 15.954823 15.954715 15.956248 15.955937 21.398272 18.393384 20.480846 20.496130 20.497238 17.454624 17.460939 17.472308 2.696196 1.578143 1.555433 2.088821 2.139935 2.003161 1.721045 1.717406 1.972868 1.638351 1.651556 1.553858 1.554954 1.688293 1.533251 1.277727 1.430800 1.752052 1.507273 1.607541 1.316700 1.398739 1.548468 1.900496 1.201948 1.565488 1.504773 1.097579 1.626670 1.584570 1.751273 1.276322 1.365059 2.352524 2.242870 1.241535 2.592094 1.266088 1.611530 1.811504 1.572523 1.489970 1.902105 2.392423 2.349580 1.740489 2.543313 1.807059 1.262562 1.220935 1.850800 1.267552 1.261642 1.261125 1.268559 1.298461 1.626907 1.248384 1.391299 1.472870 1.209890 1.408836 1.409799 1.443703 1.288377 1.367204 1.523294 1.282920 1.413699 1.322031 1.479722 1.335915 1.840814 1.405128 1.828478 2.212948 1.633260 1.447934 1.461221 1.924514 2.038543 2.012632 2.175684 2.028152 1.516923 1.838478 1.489537 2.596553 1.964986 2.302675 1.542478 2.096446 2.620494 1.548438 2.318112 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-0.03073 -0.00237 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74386 1.22398 0.97494 1.01039 1.08980 0.91846 1.78460 1.80197 1.80034 0.22930 0.22745 0.22826 0.68423 0.91169 0.88369 0.65166 0.96021 0.97435 0.74110 1.22723 0.97955 1.00490 1.09838 0.87895 1.78984 1.79593 1.80812 0.21163 0.21076 0.20918 0.59585 0.67415 0.82466 0.31213 0.46456 0.85676 1.13259 0.85905 0.98639 0.85751 1.24914 1.09721 1.01117 0.37754 0.18517 0.35513 1.17432 0.81377 0.75385 0.41451 0.90670 0.91733 0.79621 -0.14705 -0.29220 0.20782 1.17431 0.81379 0.75252 0.41323 0.91830 0.90251 0.80296 -0.12301 -0.31381 0.20667 1.17439 0.81367 0.73034 0.82458 0.93180 0.84982 0.79617 0.05602 0.10241 0.27858 1.17440 0.81375 0.73677 0.73732 0.87350 0.90335 0.80640 0.03933 0.00398 0.27896 1.17429 0.81392 0.74934 0.41870 0.88445 0.90820 0.83375 -0.24756 -0.25955 0.21911 1.17440 0.81399 0.75531 0.56089 0.93763 0.93138 0.73645 0.13652 0.11318 0.22700 1.17437 0.81404 0.75109 0.54754 0.91307 0.94088 0.76247 0.02845 0.19069 0.24044 1.17436 0.81408 0.75026 0.54809 0.90180 0.94896 0.77047 -0.00866 0.16814 0.22630 1.17441 0.81397 0.75655 0.57398 0.96604 0.90445 0.72876 0.16561 0.03597 0.21956 1.17438 0.81412 0.75373 0.52681 0.91086 0.94284 0.76253 -0.03555 0.13300 0.24540 1.17441 0.81414 0.75461 0.52363 0.93212 0.91566 0.75866 0.09987 0.01599 0.24698 1.17443 0.81415 0.75708 0.53209 0.93226 0.91502 0.75120 0.11805 -0.00343 0.24217 1.17475 0.81367 0.78250 0.63661 0.80985 0.89100 0.71114 0.08773 0.11395 0.19178 0.51495 0.24260 0.51600 0.25046 0.51353 0.23580 0.50832 0.22582 0.51407 0.24655 0.51506 0.25252 0.51477 0.24981 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S O C C C C C C C C C C C C C H H H H H H H -0.099169 0.316321 -0.110904 0.454726 0.452523 -0.557785 -0.367761 0.505362 -0.386747 -0.363016 -0.293795 -0.339284 -0.228128 -0.236080 -0.233027 -0.212976 0.242452 0.233545 0.250674 0.265854 0.239376 0.232417 0.235423 0.00000 1.73564725e+00 1.51464054e+00 1.41716844e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4116 3.8498 0.0004 5.8552 -105.5688 -98.2695 -110.4426 -10.9708 0.1387 -0.2323 -0.8085 6.4908 -5.6823 -10.9708 0.1387 -0.2323 214.8642 81.9691 1.2145 60.5429 44.9662 1.3585 21.7455 10.9939 0.2137 -0.0664 -4954.9245 -1284.5792 -123.7450 -197.1695 -17.9528 -136.6921 3.3747 -22.6457 6.7707 -1020.3609 -907.4077 -269.4419 -0.7010 -5.3526 -2.0935 0 -1432.0400418 3.885E-9 1.684E-4 -0.6011058,4.8257861,-4.2246802,-8.1565469,0.1031462,-0.1727241 C01[X(C13H7Cl1O1S1)] 1.7356473 1.5146405 0.0001417 @ -0.000408292 0.000132117 0.000019635 0.000215911 0.000236452 -0.000004969 0.000015799 0.000432444 0.000041210 0.000103253 0.000229017 -0.000003124 0.000028035 0.000128764 -0.000001515 0.000087763 -0.000477513 0.000009371 -0.000465814 -0.000337844 0.000000822 -0.000081484 0.000291317 0.000029353 0.000101305 0.000024313 0.000002571 -0.000089861 0.000083974 -0.000002388 0.000057283 -0.000010663 -0.000000818 0.000009831 -0.000104022 0.000006989 -0.000040319 0.000081354 -0.000002702 0.000090503 -0.000021328 0.000000072 0.000047569 -0.000004259 -0.000001253 0.000252670 -0.000773791 -0.000093671 -0.000009151 0.000028382 0.000001060 0.000009368 0.000018943 0.000000106 0.000022041 -0.000035387 -0.000001368 0.000024119 0.000051580 0.000001989 -0.000015737 0.000024199 0.000001215 0.000026177 0.000019788 -0.000000847 0.000019034 -0.000017836 -0.000001738 239.65649999999988 AuxInfo=1/0/N:14,15,13,10,9,12,11,5,4,8,7,6,16,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:23ClSO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s2s5;s6;s4;s5;s7;s8;s9s12;s10;s11s14;s1s3s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000285937 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C13H7ClOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.65649999999988 0 1 AuxInfo=1/0/N:14,15,13,10,9,12,11,5,4,8,7,6,16,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:23ClSO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s2s5;s6;s4;s5;s7;s8;s9s12;s10;s11s14;s1s3s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24174.inp" -scrdir="/scratch/" chk=000285937-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 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 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| 0.000755 0.000165 0.003255 0.000619 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.053776e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1180.2520096877 190 436 190 63 63 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.65649999999988 AuxInfo=1/0/N:14,15,13,10,9,12,11,5,4,8,7,6,16,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:23ClSO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s2s5;s6;s4;s5;s7;s8;s9s12;s10;s11s14;s1s3s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.129105 0.000000 2.719592 2.872621 0.000000 5.344798 2.706663 4.346188 0.000000 6.601781 2.717481 5.138270 1.463120 0.000000 4.207990 1.813747 2.917240 1.430241 2.412644 0.000000 6.631603 1.829955 4.650744 2.399440 1.424679 2.563996 0.000000 2.864246 2.897857 2.427295 2.486807 3.754122 1.426712 3.981669 0.000000 5.450179 4.049242 5.148083 1.414687 2.585120 2.453166 3.766166 2.854577 0.000000 7.919235 4.062250 6.555817 2.598013 1.417773 3.785780 2.447122 5.055156 3.219544 0.000000 7.931667 2.881266 5.745856 3.732623 2.479009 3.958499 1.407669 5.364105 5.030108 2.858023 0.000000 3.099681 4.176610 3.699760 2.837867 4.292682 2.445063 4.910903 1.421139 2.449157 5.371600 6.318275 0.000000 4.500421 4.625980 4.886953 2.449315 3.843469 2.820912 4.826326 2.462185 1.410886 4.621148 6.180675 1.410103 0.000000 9.033990 4.623500 7.371597 3.843806 2.442729 4.829042 2.801100 6.195229 4.615860 1.408282 2.462008 6.673513 6.008251 0.000000 9.040056 4.159500 7.028169 4.283046 2.831748 4.897593 2.418907 6.323445 5.360081 2.456970 1.412566 7.074042 6.668994 1.420490 0.000000 1.913328 3.215908 1.234290 3.819118 4.900862 2.495251 4.765736 1.473198 4.327162 6.280960 6.034736 2.543247 3.829189 7.287387 7.183754 0.000000 6.500489 4.882689 6.225546 2.177968 2.865010 3.448737 4.234272 3.950098 1.095543 2.985309 5.327083 3.439901 2.176148 4.376231 5.368897 5.422695 0.000000 8.191445 4.901527 7.157184 2.893250 2.185622 4.267400 3.446187 5.360498 3.003491 1.095657 3.953658 5.388150 4.393327 2.175212 3.449293 6.711456 2.412206 0.000000 8.206681 3.082367 5.792449 4.584849 3.472811 4.530410 2.185978 5.861365 5.946539 3.952419 1.094398 6.964862 6.999837 3.455839 2.183466 6.293723 6.337812 5.048048 0.000000 2.564904 5.060920 3.993313 3.931028 5.384804 3.431994 5.955777 2.168097 3.441963 6.455515 7.362702 1.093169 2.180013 7.765358 8.157191 2.759322 4.345346 6.426986 7.960261 0.000000 5.047382 5.719294 5.839266 3.439640 4.749389 3.915055 5.838357 3.448616 2.174132 5.329909 7.159566 2.170211 1.094155 6.737687 7.533822 4.710482 2.503773 4.904794 8.022315 2.506958 0.000000 10.034407 5.717927 8.451467 4.756648 3.435555 5.846511 3.896006 7.178276 5.333930 2.171310 3.448313 7.542746 6.744629 1.094958 2.180438 8.325649 4.898730 2.501892 4.353614 8.625613 7.364069 0.000000 10.042930 5.049524 7.917510 5.377393 3.926859 5.945441 3.414202 7.371933 6.445187 3.444780 2.172254 8.160389 7.762419 2.182504 1.095153 8.164186 6.407623 4.347704 2.509341 9.240643 8.617473 2.505945 0.000000 C13H7ClOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.65649999999988 AuxInfo=1/0/N:14,15,13,10,9,12,11,5,4,8,7,6,16,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:23ClSO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s2s5;s6;s4;s5;s7;s8;s9s12;s10;s11s14;s1s3s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0410097 0.2594579 0.2076931 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= 7021 NPrTT= 35335 LenC2= 6218 LenP2D= 20468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.45D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 180 180 180 180 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1431.73943728203 -1431.50411973055 0.235317551485 -1431.86485393528 -0.360734204728 -1431.89660591154 -0.031751976266 -1432.02637922061 -0.129773309064 -1432.03655189724 -0.010172676636 -1432.03983570332 -0.003283806083 -1432.04002881750 -0.000193114172 -1432.04005650967 -0.000027692169 -1432.04005816924 -0.000001659574 -1432.04004897204 0.000009197200 -1432.04004905132 -0.000000079284 -1432.04004895612 0.000000095204 -1432.04004928533 -0.000000329211 -1432.04004929987 -0.000000014544 -1432.04004930010 -0.000000000227 -1432.04004930018 -0.000000000074 -1432.04004930017 0.000000000001 -1432.04004930019 -0.000000000011 -1432.04004930 19 1.426802247756e+03 -5.734269995408e+03 1.695175688665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242909. IVT= 129484 IEndB= 129484 NGot= 402653184 MDV= 237894116 LenX= 237894116 LenY= 237857575 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= 18145 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168120514. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.11D-14 1.39D-09 XBig12= 7.99D+02 1.59D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.11D-14 1.39D-09 XBig12= 2.46D+02 3.37D+00. 69 vectors produced by pass 2 Test12= 1.11D-14 1.39D-09 XBig12= 2.41D+00 2.38D-01. 69 vectors produced by pass 3 Test12= 1.11D-14 1.39D-09 XBig12= 2.61D-03 5.79D-03. 63 vectors produced by pass 4 Test12= 1.11D-14 1.39D-09 XBig12= 8.99D-07 9.31D-05. 22 vectors produced by pass 5 Test12= 1.11D-14 1.39D-09 XBig12= 1.05D-10 1.14D-06. 2 vectors produced by pass 6 Test12= 1.11D-14 1.39D-09 XBig12= 1.15D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 363 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.839 -13.788 183.794 0.000 -0.003 60.836 563.081 -36.447 463.722 -0.006 -0.006 90.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1188.200S 2018-03-28T10:09:51.000+02:00 -100.69751 -88.13142 -18.80736 -10.05099 -9.97246 -9.96188 -9.95550 -9.94843 -9.94335 -9.94075 -9.94012 -9.93469 -9.93028 -9.92961 -9.92736 -9.92470 -9.17632 -7.73215 -7.00084 -6.98969 -6.98835 -5.75451 -5.74976 -5.74275 -1.01103 -0.84394 -0.80212 -0.76562 -0.75755 -0.73292 -0.70783 -0.67887 -0.66676 -0.61515 -0.58132 -0.55941 -0.55328 -0.51714 -0.47384 -0.47178 -0.45991 -0.43496 -0.42298 -0.42026 -0.40914 -0.40492 -0.40034 -0.39361 -0.38035 -0.36801 -0.34793 -0.34116 -0.33471 -0.32890 -0.31552 -0.29876 -0.28205 -0.27472 -0.27347 -0.25749 -0.25455 -0.22678 -0.21662 -0.12217 -0.08115 -0.05400 -0.04331 -0.04325 -0.01226 -0.00961 0.03005 0.06959 0.08060 0.09516 0.10802 0.11411 0.11714 0.12746 0.13013 0.16019 0.16273 0.17699 0.18663 0.19608 0.20931 0.21980 0.22855 0.23837 0.23940 0.25381 0.25487 0.25790 0.26665 0.28086 0.30325 0.30795 0.31264 0.31790 0.33058 0.33850 0.34520 0.34555 0.34991 0.35255 0.35706 0.36388 0.37094 0.37415 0.38023 0.39563 0.39819 0.40073 0.41288 0.42221 0.43043 0.44078 0.45409 0.48041 0.48245 0.49047 0.49844 0.50925 0.52926 0.54946 0.57603 0.58063 0.58476 0.58621 0.58831 0.61512 0.62085 0.63589 0.67009 0.67377 0.68213 0.69448 0.71894 0.75362 0.75428 0.76222 0.79470 0.81146 0.85015 0.86773 0.90627 0.92880 0.93032 0.94937 0.95488 0.98582 0.98908 1.00708 1.02432 1.07507 1.10355 1.11567 1.13685 1.17007 1.19288 1.19918 1.22847 1.25068 1.33779 1.41217 1.45341 1.63799 5.08293 5.13716 5.28336 5.88064 5.92174 5.93860 7.55113 8.78792 22.23039 22.42752 22.47559 22.51662 22.55260 22.57638 22.58984 22.63063 22.66137 22.69507 22.71440 22.75230 22.78763 41.49182 191.83396 217.68087 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S O C C C C C C C C C C C C C H H H H H H H -0.099165 0.316351 -0.110922 0.454735 0.452420 -0.557808 -0.367696 0.505354 -0.386784 -0.362993 -0.293771 -0.339268 -0.228138 -0.236074 -0.233035 -0.212949 0.242463 0.233537 0.250666 0.265853 0.239382 0.232416 0.235426 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl S O C C C C C C C C C C C C C -0.099165 0.316351 -0.110922 0.454735 0.452420 -0.557808 -0.367696 0.505354 -0.144320 -0.129456 -0.043105 -0.073414 0.011244 -0.003658 0.002391 -0.212949 0.00000 1.77413971e+00 1.46934774e+00 4.09793134e-04 2.89839231e+02 -1.37881661e+01 1.83794068e+02 5.85500748e-05 -3.33744836e-03 6.08360689e+01 -5.4520 -0.0012 0.0018 0.0024 4.9941 9.0831 39.0827 82.2904 113.4264 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.0665 82.2903 113.4226 118.0387 175.7626 228.4428 228.6894 231.9257 279.8501 361.1365 398.5074 420.1294 429.6428 460.1331 481.8796 501.2275 514.9838 531.4964 564.9962 628.3151 661.7865 676.1764 686.4485 726.2414 738.7058 753.4603 767.9390 823.1978 869.1695 915.6508 936.8220 950.7300 988.0446 992.0460 1019.1785 1030.7986 1042.2233 1094.1644 1106.0302 1135.4877 1175.7976 1189.6879 1239.8078 1258.4001 1323.0108 1371.8696 1388.4090 1407.1927 1436.1521 1441.7527 1475.1878 1562.9779 1578.7596 1590.5838 1608.5728 1683.3781 3131.8373 3139.7090 3142.3601 3156.1852 3161.6670 3171.0537 3181.3240 12.8515 9.4589 4.3818 10.4738 4.6156 17.2311 6.5430 6.0351 4.8093 11.7588 8.7045 15.8559 3.1047 4.9215 9.5331 4.1017 6.4650 8.2670 3.8133 7.3417 6.5015 7.1262 7.5197 2.7569 2.2277 6.9400 1.4862 1.8892 1.4189 7.8265 1.4191 1.3961 1.3398 1.3626 4.0576 2.9304 5.5945 3.1395 1.7752 1.5768 1.0748 1.2600 2.2625 1.5824 2.2857 2.9862 7.0988 6.1590 2.3504 2.5618 3.2752 6.9810 6.9922 6.3644 6.6827 12.9247 1.0864 1.0883 1.0891 1.0948 1.0921 1.1006 1.0970 0.0116 0.0377 0.0332 0.0860 0.0840 0.5298 0.2016 0.1913 0.2219 0.9036 0.8145 1.6490 0.3377 0.6139 1.3043 0.6071 1.0102 1.3759 0.7172 1.7077 1.6776 1.9197 2.0877 0.8567 0.7162 2.3213 0.5164 0.7543 0.6316 3.8661 0.7338 0.7435 0.7706 0.7901 2.4832 1.8345 3.5804 2.2145 1.2795 1.1978 0.8754 1.0507 2.0490 1.4764 2.3572 3.3113 8.0625 7.1857 2.8563 3.1375 4.1993 10.0479 10.2682 9.4869 10.1879 21.5792 6.2784 6.3211 6.3361 6.4256 6.4322 6.5205 6.5417 0.0109 0.1087 1.9834 3.7234 0.6128 6.7934 1.7706 3.1877 0.0004 0.2214 1.3496 22.2679 7.0654 0.9694 1.1141 5.9809 4.4171 1.5061 0.0657 39.9311 9.6748 36.5917 120.1507 7.2965 12.7875 32.7448 109.5136 27.2800 0.0070 143.0578 0.0668 1.4219 0.1040 0.5047 25.5544 8.2945 16.9938 46.9518 32.5701 20.5560 1.1767 25.3831 126.2035 12.1441 22.5391 45.0945 17.3306 11.7841 33.0205 23.9431 6.2959 44.6702 5.9668 2.6626 7.5908 197.7704 1.5808 4.2478 3.2938 15.0078 11.7260 27.8952 6.9509 17 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.41 0.00 0.00 -0.18 0.00 0.00 -0.33 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.17 0.00 0.00 -0.02 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 -0.17 0.00 0.00 -0.18 0.00 0.00 0.26 0.00 0.00 0.25 0.00 0.00 -0.12 0.00 0.00 -0.11 0.00 0.00 0.15 0.00 0.00 0.10 0.00 0.00 -0.17 0.00 0.00 -0.20 0.00 0.00 0.37 0.00 0.00 0.35 0.00 0.00 0.04 0.00 0.00 0.25 0.00 0.00 -0.51 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.10 0.00 0.00 0.17 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 -0.20 0.00 0.00 0.14 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 -0.28 0.00 0.00 -0.09 0.00 0.00 -0.19 0.00 0.00 0.05 0.00 0.00 -0.34 0.00 0.00 0.26 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 -0.48 0.00 0.00 -0.14 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.18 0.00 0.00 0.08 0.00 0.00 0.03 0.00 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