Gaussian 09 GINC-KIMIK2024 CBGUSER 000255128 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 167.59229999999997 0 1 AuxInfo=1/0/N:7,4,8,9,5,6,10,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:17ClSO1CC3C3CC3C3C3HHHHHHH/rB:;;;s3s4;s2s5;s4;s6;s8;s1s2s9;s4;s4;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4309.inp" -scrdir="/scratch/" chk=000255128.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 32 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 4 4 4 4 5 6 7 7 7 8 8 9 9 10 6 10 5 5 7 11 12 6 8 13 14 15 9 16 10 17 1.6849 1.7316 1.7373 1.2126 1.5136 1.5227 1.1105 1.1104 1.4735 1.3702 1.0989 1.0949 1.0988 1.435 1.0828 1.3695 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 7 7 11 3 3 4 2 2 5 4 4 4 13 13 14 6 6 9 8 8 10 1 1 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 7 11 12 11 12 12 4 6 6 5 8 8 13 14 15 14 15 15 9 16 16 10 17 17 2 9 9 91.9034 111.928 109.3357 109.3561 110.1387 110.1381 105.7525 123.9879 119.7385 116.2736 116.8237 111.1667 132.0096 111.3472 111.5485 111.3519 108.05 106.2654 108.0492 113.1333 125.0541 121.8126 112.3125 122.8491 124.8384 122.2224 126.2935 111.4841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 7 7 11 11 12 12 5 5 5 11 11 11 12 12 12 3 3 4 4 2 2 5 5 6 6 16 16 8 8 17 17 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 6 6 10 10 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 5 8 1 9 3 6 3 6 3 6 13 14 15 13 14 15 13 14 15 2 8 2 8 9 16 9 16 10 17 10 17 1 2 1 2 -179.9976 -0.0046 -179.9989 0.0058 -0.132 179.8757 122.1841 -57.8082 -122.4616 57.5461 59.0728 179.8703 -59.33 -62.7837 58.0137 178.8134 -179.045 -58.2476 62.5521 0.0565 -179.9347 -179.9509 0.0579 0.0024 -179.9958 179.994 -0.0043 0.002 -179.9993 -179.9997 -0.001 179.9995 -0.0054 0.0008 179.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16519 LenC2= 3095 LenP2D= 10399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.67D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00465 0.00586 0.00794 0.01116 0.01635 0.01717 0.01921 0.02066 0.02151 0.02240 0.04074 0.05383 0.05624 0.05647 0.09456 0.12887 0.14848 0.16000 0.16000 0.16045 0.16081 0.18399 0.21966 0.23314 0.24647 0.24995 0.25165 0.25315 0.27046 0.30312 0.30954 0.31092 0.32553 0.32561 0.33807 0.33902 0.34258 0.34872 0.35725 0.35818 0.36621 0.39448 0.47696 0.51389 0.92177 RFO step: Lambda=-4.48826174D-06. 1 2 3 0.00248444 0.00000330 0.00000000 0.00000195 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 3.37044 3.43548 3.39346 2.39730 2.90212 2.90745 2.09548 2.09542 2.78650 2.64079 2.08441 2.08753 2.08444 2.70993 2.06499 2.62400 2.06269 1.54985 1.96834 1.89007 1.89041 1.93030 1.93040 1.84983 2.13108 2.10701 2.04510 2.06372 1.94120 2.27826 1.93587 1.92725 1.93593 1.89670 1.86988 1.89660 1.99610 2.14278 2.14430 1.95292 2.17440 2.15587 2.09784 2.20063 1.98471 -3.14153 0.00007 3.14159 -0.00006 -0.00222 3.13938 2.13983 -1.00176 -2.14465 0.99695 1.03687 3.14061 -1.03893 -1.08252 1.02122 3.12487 -3.12641 -1.02267 1.08098 -0.00039 3.14119 3.14119 -0.00041 -0.00006 3.14155 3.14154 -0.00004 0.00001 -3.14159 3.14159 0.00000 3.14157 0.00004 -0.00002 -3.14155 -0.00009 0.00029 -0.00091 0.00011 -0.00026 -0.00007 0.00003 0.00003 -0.00054 -0.00048 -0.00001 -0.00009 -0.00001 0.00014 0.00000 -0.00028 -0.00010 -0.00003 -0.00005 0.00009 0.00009 -0.00005 -0.00005 -0.00002 -0.00007 -0.00009 0.00016 -0.00038 -0.00010 0.00048 0.00003 0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00015 -0.00003 0.00018 -0.00021 -0.00006 0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00006 -0.00005 -0.00003 0.00003 0.00005 0.00006 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 0.00172 0.00168 -0.00011 0.00077 -0.00017 0.00013 0.00000 0.00000 -0.00158 -0.00049 -0.00025 -0.00016 -0.00026 0.00000 -0.00004 -0.00076 -0.00022 -0.00051 -0.00021 0.00013 0.00013 -0.00015 -0.00016 0.00031 -0.00079 -0.00030 0.00109 -0.00031 -0.00038 0.00070 -0.00008 0.00007 -0.00008 0.00005 0.00001 0.00005 0.00050 -0.00096 0.00045 -0.00036 0.00066 -0.00030 -0.00083 0.00008 0.00075 -0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00003 -0.00024 -0.00028 0.00025 0.00022 0.00006 0.00010 0.00015 0.00015 0.00020 0.00025 -0.00003 0.00001 0.00006 -0.00003 -0.00007 0.00000 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00107 0.00022 -0.00291 -0.00023 -0.00072 -0.00030 0.00010 0.00009 -0.00058 -0.00060 0.00018 -0.00012 0.00018 0.00038 0.00008 -0.00001 -0.00011 0.00009 0.00008 0.00093 0.00091 -0.00057 -0.00056 -0.00078 0.00019 -0.00013 -0.00005 -0.00144 -0.00013 0.00157 0.00018 0.00001 0.00014 0.00004 -0.00044 0.00006 -0.00020 0.00041 -0.00020 -0.00053 -0.00075 0.00128 -0.00043 -0.00035 0.00078 -0.00014 -0.00020 0.00010 0.00020 -0.00046 0.00047 -0.00047 0.00045 -0.00044 0.00049 -0.00006 0.00011 0.00028 -0.00090 -0.00073 -0.00056 0.00076 0.00093 0.00110 0.00057 0.00065 -0.00034 -0.00026 0.00017 0.00010 0.00010 0.00003 -0.00003 -0.00009 0.00004 -0.00002 -0.00003 -0.00014 0.00003 -0.00008 0.00065 0.00190 -0.00302 0.00055 -0.00089 -0.00017 0.00010 0.00009 -0.00216 -0.00109 -0.00007 -0.00028 -0.00008 0.00038 0.00004 -0.00077 -0.00033 -0.00042 -0.00013 0.00106 0.00104 -0.00073 -0.00072 -0.00048 -0.00060 -0.00043 0.00103 -0.00175 -0.00052 0.00227 0.00009 0.00008 0.00006 0.00008 -0.00043 0.00011 0.00030 -0.00055 0.00025 -0.00089 -0.00009 0.00098 -0.00126 -0.00027 0.00153 -0.00015 -0.00018 0.00008 0.00018 -0.00046 0.00044 -0.00071 0.00018 -0.00019 0.00070 0.00000 0.00021 0.00044 -0.00075 -0.00054 -0.00031 0.00072 0.00094 0.00117 0.00054 0.00058 -0.00034 -0.00030 0.00016 0.00009 0.00011 0.00005 -0.00002 -0.00008 0.00004 -0.00001 -0.00002 -0.00012 0.00004 -0.00007 3.37109 3.43738 3.39045 2.39785 2.90123 2.90727 2.09557 2.09552 2.78434 2.63970 2.08434 2.08724 2.08436 2.71030 2.06504 2.62323 2.06237 1.54943 1.96821 1.89113 1.89145 1.92957 1.92968 1.84936 2.13048 2.10658 2.04613 2.06197 1.94068 2.28054 1.93597 1.92733 1.93599 1.89678 1.86945 1.89671 1.99640 2.14224 2.14455 1.95203 2.17431 2.15685 2.09658 2.20036 1.98624 3.14151 -0.00012 -3.14151 0.00011 -0.00268 3.13981 2.13911 -1.00158 -2.14483 0.99766 1.03687 3.14082 -1.03849 -1.08327 1.02068 3.12456 -3.12568 -1.02173 1.08214 0.00015 -3.14141 3.14085 -0.00070 0.00010 -3.14155 -3.14153 0.00001 -0.00001 3.14152 -3.14155 -0.00002 3.14155 -0.00008 0.00002 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000908 0.000169 0.008573 0.002484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.607364e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 4 4 4 4 5 6 7 7 7 8 8 9 9 10 6 10 5 5 7 11 12 6 8 13 14 15 9 16 10 17 1.7836 1.818 1.7957 1.2686 1.5357 1.5386 1.1089 1.1089 1.4746 1.3974 1.103 1.1047 1.103 1.434 1.0927 1.3886 1.0915 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 6 5 5 5 7 7 11 3 3 4 2 2 5 4 4 4 13 13 14 6 6 9 8 8 10 1 1 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 7 11 12 11 12 12 4 6 6 5 8 8 13 14 15 14 15 15 9 16 16 10 17 17 2 9 9 88.8001 112.7776 108.2931 108.3126 110.598 110.6039 105.9875 122.1019 120.7226 117.1754 118.2426 111.2224 130.535 110.9175 110.4234 110.9206 108.673 107.1365 108.6674 114.3679 122.7725 122.8595 111.8941 124.5839 123.522 120.1976 126.0869 113.7156 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 10 10 6 6 7 7 11 11 12 12 5 5 5 11 11 11 12 12 12 3 3 4 4 2 2 5 5 6 6 16 16 8 8 17 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 6 6 10 10 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 5 8 1 9 3 6 3 6 3 6 13 14 15 13 14 15 13 14 15 2 8 2 8 9 16 9 16 10 17 10 17 1 2 1 180.0035 0.0038 -180.0 -0.0036 -0.1274 179.8731 122.6031 -57.3964 -122.8792 57.1213 59.4085 179.9436 -59.5261 -62.0237 58.5114 179.0417 -179.1299 -58.5948 61.9355 -0.0225 -180.0229 179.977 -0.0234 -0.0033 -180.0027 -180.0029 -0.0023 0.0007 180.0004 -180.0 -0.0003 179.9986 0.0024 -0.0011 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.59229999999997 AuxInfo=1/0/N:7,4,8,9,5,6,10,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:17ClSO1CC3C3CC3C3C3HHHHHHH/rB:;;;s3s4;s2s5;s4;s6;s8;s1s2s9;s4;s4;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.996463 0.000000 5.886066 2.898497 0.000000 6.671737 4.120637 2.411080 0.000000 5.522902 2.733562 1.212553 1.513619 0.000000 4.148995 1.731589 2.326820 2.537091 1.473512 0.000000 8.005202 5.245041 2.789972 1.522711 2.516170 3.866711 0.000000 3.961121 2.566931 3.638779 3.079252 2.598264 1.370165 4.584313 0.000000 2.728813 2.576148 4.637053 4.490803 3.789025 2.341266 5.976420 1.435009 0.000000 1.684936 1.737284 4.438370 4.996497 3.915800 2.493270 6.359958 2.329621 1.369529 0.000000 6.731218 4.425758 3.127325 1.110457 2.153416 2.790602 2.171659 3.006097 4.397831 5.065819 0.000000 6.728814 4.424341 3.128921 1.110430 2.153657 2.788995 2.171630 3.003470 4.395074 5.063469 1.770788 0.000000 8.206783 5.368707 2.753272 2.178170 2.780631 4.173162 1.098890 5.027019 6.358993 6.611396 2.543955 3.095383 0.000000 8.845364 6.200697 3.875642 2.177633 3.474037 4.700892 1.094880 5.199447 6.629401 7.173000 2.514405 2.515845 1.775361 0.000000 8.206418 5.369681 2.758250 2.178198 2.782677 4.173450 1.098849 5.025917 6.357792 6.611020 3.095391 2.542473 1.758250 1.775318 0.000000 4.903233 3.620211 4.163349 2.907682 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74382 1.22403 0.97465 1.00910 1.09727 0.91000 1.78372 1.80241 1.80264 0.22804 0.22651 0.22726 0.69097 0.92871 0.92304 0.51652 0.89028 0.93874 0.74106 1.22731 0.97825 1.00618 1.10052 0.82281 1.79051 1.80027 1.80610 0.21128 0.20932 0.20908 0.60848 0.74080 0.80531 0.22842 0.47944 0.79507 1.13245 0.85921 0.97456 0.84282 1.33882 1.10120 0.96416 0.42767 0.19659 0.34438 1.17422 0.81420 0.72680 0.62082 0.87711 0.89754 0.92098 0.07366 0.16426 0.20133 1.17453 0.81379 0.79413 0.25545 0.92712 0.89053 0.68947 -0.05129 0.07305 0.14549 1.17431 0.81383 0.74763 0.67257 0.89854 0.88657 0.86090 -0.04956 -0.03426 0.31515 1.17420 0.81436 0.72402 0.68812 0.86368 0.92468 0.93664 0.13925 0.18491 0.24174 1.17435 0.81405 0.75289 0.53690 0.91424 0.94096 0.77571 0.05282 0.08674 0.21972 1.17434 0.81417 0.75244 0.43594 0.91229 0.91701 0.80811 0.03631 0.01146 0.22718 1.17427 0.81405 0.75516 0.67534 0.82736 0.93277 0.88605 0.00891 0.13811 0.30485 0.50732 0.25757 0.50735 0.25756 0.51062 0.25600 0.51439 0.26807 0.51067 0.25619 0.51578 0.21524 0.51346 0.21500 0.1186 -3.8446 -0.0064 3.8464 -70.7957 -73.0744 -73.4892 3.9421 0.0034 0.0036 1.6574 -0.6213 -1.0361 3.9421 0.0034 0.0036 -84.2172 -43.4623 -0.1887 -15.3950 -22.2303 -0.0979 -32.4247 -5.8769 -0.1230 0.0328 -2786.9375 -454.1657 -92.7198 -53.8358 0.5436 -68.7885 -0.3034 0.4865 -0.3424 -545.2867 -490.7780 -95.0140 -0.0822 0.1894 -24.2579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.59229999999997 AuxInfo=1/0/N:7,4,8,9,5,6,10,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:17ClSO1CC3C3CC3C3C3HHHHHHH/rB:;;;s3s4;s2s5;s4;s6;s8;s1s2s9;s4;s4;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.102856 0.000000 6.108749 3.026388 0.000000 6.826930 4.245736 2.457339 0.000000 5.673908 2.831323 1.268598 1.535737 0.000000 4.281518 1.817976 2.386415 2.569297 1.474553 0.000000 8.191717 5.385948 2.826567 1.538554 2.560310 3.914329 0.000000 4.065386 2.664052 3.717523 3.099125 2.608751 1.397445 4.621938 0.000000 2.833137 2.675548 4.744086 4.516599 3.818056 2.379697 6.024024 1.434031 0.000000 1.783561 1.795744 4.561925 5.050537 3.964371 2.528439 6.441757 2.338713 1.388561 0.000000 6.854743 4.531126 3.166339 1.108879 2.158039 2.807204 2.190247 3.008062 4.398294 5.091945 0.000000 6.852732 4.530441 3.167995 1.108850 2.158274 2.805517 2.190300 3.004376 4.394954 5.089774 1.771012 0.000000 8.400680 5.504436 2.781017 2.189882 2.822584 4.216431 1.103023 5.063527 6.410832 6.698706 2.555286 3.109942 0.000000 9.010722 6.338924 3.920685 2.184859 3.514506 4.741954 1.104671 5.219108 6.651596 7.235338 2.526235 2.526837 1.793652 0.000000 8.399742 5.504793 2.784189 2.189935 2.823554 4.215928 1.103039 5.061607 6.408897 6.697690 3.109949 2.554846 1.774920 1.793603 0.000000 5.025380 3.719837 4.197348 2.868083 2.954189 2.190925 4.389490 1.092747 2.225090 3.368004 2.587864 2.582793 4.947992 4.770158 4.945307 0.000000 3.087965 3.726526 5.794123 5.306786 4.800116 3.410820 6.841600 2.241615 1.091530 2.189431 5.073243 5.069360 7.278851 7.359449 7.276357 2.646571 0.000000 3.1849733 0.4412021 0.3894124 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= 125 126 126 126 126 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= 3403 NPrTT= 16519 LenC2= 3084 LenP2D= 10303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.76D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 124 124 124 125 125 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1203.34437729010 -1202.71279386845 0.631583421652 -1203.30996565929 -0.597171790837 -1203.41536952285 -0.105403863558 -1203.61993698595 -0.204567463101 -1203.62701265905 -0.007075673104 -1203.63163917966 -0.004626520602 -1203.63284752099 -0.001208341339 -1203.63291772353 -0.000070202537 -1203.63292081888 -0.000003095350 -1203.63295466533 -0.000033846453 -1203.63295471793 -0.000000052597 -1203.63295463432 0.000000083612 -1203.63295480877 -0.000000174448 -1203.63295482254 -0.000000013772 -1203.63295482286 -0.000000000321 -1203.63295482290 -0.000000000043 -1203.63295482293 -0.000000000022 -1203.63295482 18 1.200464473492e+03 -4.156425098271e+03 1.096265657772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 939524096 MDV= 903196383 LenX= 903196383 LenY= 903179042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.66573005e-02 -1.51256797e+00 -2.52382716e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 16 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.048902706 0.015519556 0.000024919 0.007562124 0.054066868 0.000113320 -0.024123477 0.077611912 0.000117238 -0.005741161 -0.010284170 -0.000015691 0.024303019 -0.069877780 -0.000107259 -0.023766035 -0.005383648 -0.000004229 -0.006387480 0.004662866 -0.000008787 0.014393877 -0.020202622 -0.000039657 -0.010725470 -0.020815623 -0.000043615 -0.024618788 -0.015935273 -0.000035585 0.001473834 0.000899014 0.001000022 0.001479276 0.000902850 -0.001009742 0.000074700 0.001560263 -0.002918185 -0.003399060 -0.005323981 -0.000013335 0.000078564 0.001555515 0.002958867 -0.004948564 -0.004541973 -0.000007478 0.005441935 -0.004413775 -0.000010803 0.077611912 0.020134294 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1203.64855931058 -1203.64861202356 -0.000052712978 -1203.64857937864 0.000032644920 -1203.64863149396 -0.000052115319 -1203.64863324257 -0.000001748613 -1203.64863334549 -0.000000102923 -1203.64863339809 -0.000000052597 -1203.64863339917 -0.000000001080 -1203.64863339940 -0.000000000232 -1203.64863339943 -0.000000000035 -1203.64863339943 0.000000000006 -1203.64863340 11 1.199621829084e+03 -4.122712241559e+03 1.079937745393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 939524096 MDV= 903196383 LenX= 903196383 LenY= 903179042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.738020 -88.144935 -18.761460 -10.003737 -10.001673 -9.957804 -9.945501 -9.941595 -9.917998 -9.889461 -9.216753 -7.745722 -7.043019 -7.028481 -7.028109 -5.767785 -5.762897 -5.757112 -0.956341 -0.849765 -0.797821 -0.720013 -0.704099 -0.678401 -0.601783 -0.554098 -0.517616 -0.494279 -0.458001 -0.423411 -0.419557 -0.399492 -0.389302 -0.379468 -0.366452 -0.343721 -0.342696 -0.330373 -0.319737 -0.309793 -0.303099 -0.294702 -0.253216 -0.227531 -0.213295 -0.112047 -0.043130 -0.035781 -0.022284 0.020778 0.047475 0.081503 0.088011 0.112324 0.134215 0.147184 0.158079 0.174624 0.185820 0.187101 0.191568 0.213890 0.228829 0.260225 0.265957 0.268262 0.278650 0.292766 0.294744 0.324689 0.343768 0.343970 0.352753 0.355685 0.371488 0.385109 0.398286 0.408360 0.429981 0.449270 0.459849 0.476626 0.506405 0.533997 0.556711 0.566756 0.574172 0.606036 0.625907 0.648869 0.665648 0.704001 0.742769 0.766105 0.781990 0.830240 0.881819 0.893723 0.899638 0.922389 0.939160 0.986253 1.062192 1.077017 1.083116 1.096905 1.110169 1.149997 1.201764 1.321079 1.367595 1.653671 5.065754 5.093065 5.208306 5.844490 5.863124 5.870577 7.441605 8.816504 22.304164 22.417274 22.533654 22.560859 22.641462 22.648055 22.709101 41.533604 191.710492 217.722756 137.016866 121.095874 29.117225 15.956132 15.956429 15.953217 15.954969 15.955344 15.956531 15.957386 21.398520 18.393139 20.478748 20.498396 20.498485 17.455107 17.461183 17.471483 2.607962 1.993969 2.495708 1.583508 2.039456 1.817722 1.667243 1.556259 1.836560 1.482410 1.577511 0.954682 1.467943 1.843380 1.661974 1.211616 1.900749 1.507981 1.685224 1.578790 1.459848 1.384838 1.789620 2.409259 1.679447 1.691159 2.351062 1.899812 2.934019 1.802817 2.118827 1.705339 2.208730 1.066999 1.251090 1.452664 1.211044 0.981981 1.232352 1.339083 1.294582 0.986114 1.380888 1.759374 1.148079 1.319242 1.703227 1.346024 1.427697 1.325262 1.514487 2.234765 1.497501 1.421951 2.247404 1.373578 1.632648 1.570647 2.604438 2.543299 1.776110 1.465621 2.411542 3.116041 3.090753 2.581338 2.579096 2.624928 2.362961 2.467733 2.426257 2.422192 3.198221 3.008201 2.546135 2.656747 2.505595 2.667855 3.121814 3.032176 2.817456 2.960950 3.134652 2.976848 2.467561 3.263729 2.632883 3.076911 2.736852 3.165996 2.557402 2.825432 2.739411 5.156336 13.835021 13.887944 13.870680 16.514631 16.515112 16.582046 29.818649 34.881009 57.407926 57.407532 57.407076 57.407985 57.384443 57.385528 57.386817 105.844663 495.323942 561.972974 1.199621829084D+03 PT294S 2018-02-13T16:09:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S O C C C C C C C H H H H H H H 0.082298 0.439767 -0.181874 -0.470928 0.287729 -0.285678 -0.691592 -0.268391 -0.089241 -0.516873 0.235117 0.235090 0.233374 0.217544 0.233136 0.268976 0.271546 0.00000 -9.95780 -9.94550 -9.94159 -9.91800 -9.88946 -9.21675 -7.74572 -7.04302 -7.02848 -7.02811 -5.76779 -5.76290 -5.75711 -0.95634 -0.84977 -0.79782 -0.72001 -0.70410 -0.67840 -0.60178 -0.55410 -0.51762 -0.49428 -0.45800 -0.42341 -0.41956 -0.39949 -0.38930 -0.37947 -0.36645 -0.34372 -0.34270 -0.33037 -0.31974 -0.30979 -0.30310 -0.29470 -0.25322 -0.22753 -0.21330 -0.11205 -0.04313 -0.03578 -0.02228 0.02078 0.04748 0.08150 0.08801 0.11232 0.13421 0.14718 0.15808 0.17462 0.18582 0.18710 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74385 1.22399 0.97502 1.00948 1.09823 0.91974 1.78202 1.80237 1.80270 0.22868 0.22691 0.22755 0.66210 0.92338 0.92024 0.55265 0.91813 0.95606 0.74111 1.22723 0.97933 1.00567 1.10671 0.85140 1.78949 1.79786 1.80649 0.21168 0.21001 0.20929 0.59126 0.70480 0.80545 0.27305 0.48900 0.81724 1.13256 0.85913 0.97821 0.86930 1.32807 1.07075 0.95951 0.43825 0.22499 0.35854 1.17426 0.81420 0.72668 0.63089 0.86884 0.88880 0.92138 0.08030 0.16768 0.19324 1.17463 0.81383 0.79176 0.31072 0.91242 0.87338 0.67681 -0.05662 0.05803 0.16391 1.17444 0.81386 0.74434 0.69278 0.87469 0.85716 0.84753 -0.04430 -0.02220 0.31012 1.17423 0.81437 0.72401 0.69419 0.85200 0.92143 0.93582 0.13607 0.18250 0.24205 1.17439 0.81408 0.75491 0.54963 0.91268 0.92971 0.76707 0.04104 0.07635 0.22665 1.17437 0.81419 0.75446 0.45254 0.90858 0.91087 0.80223 0.02125 -0.00070 0.22832 1.17450 0.81402 0.75024 0.73260 0.77214 0.90377 0.85860 0.02443 0.11484 0.30313 0.50827 0.25819 0.50831 0.25831 0.50866 0.25791 0.51043 0.27838 0.50868 0.25809 0.51084 0.22354 0.50759 0.22215 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S O C C C C C C C H H H H H H H 0.026886 0.382921 -0.219314 -0.466287 0.281136 -0.248424 -0.676662 -0.246522 -0.066119 -0.448260 0.233539 0.233378 0.233430 0.211187 0.233233 0.265615 0.270263 0.00000 3.76865053e-02 -1.63138071e+00 -3.44649555e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0958 -4.1466 -0.0088 4.1477 -72.2285 -72.9295 -74.1438 4.1553 0.0101 -0.0033 0.8721 0.1711 -1.0432 4.1553 0.0101 -0.0033 -94.9584 -47.1194 -0.1651 -16.0367 -25.2787 -0.1006 -35.4540 -7.1632 -0.1139 0.0463 -2938.6796 -476.2080 -94.0576 -53.5851 0.7938 -68.8066 -0.3344 0.7300 -0.3289 -573.1694 -516.3535 -99.4269 -0.1165 0.2874 -24.8769 0 -1203.6486334 5.489E-9 2.997E-4 0.6483599,0.1272153,-0.7755752,3.0893791,0.0075244,-0.0024509 C01 [X(C7H7Cl1O1S1)] 0.0376865 -1.6313807 -0.0034465 @ -0.000099312 0.000015781 -0.000000110 0.000883948 -0.000269165 -0.000005552 -0.000020612 0.000106906 -0.000009238 0.000293569 0.000422939 -0.000002939 0.000431163 -0.000235639 0.000022516 -0.000718602 -0.000873454 -0.000004267 0.000029328 -0.000174866 0.000000433 -0.000115139 0.000571477 -0.000001694 0.000615387 0.000106583 -0.000001352 -0.000987526 0.000343807 0.000005334 -0.000092440 -0.000083926 0.000006051 -0.000091887 -0.000083901 -0.000006907 -0.000012834 0.000025723 0.000032054 0.000050393 0.000072512 0.000000010 -0.000008794 0.000027618 -0.000033850 -0.000014695 0.000006582 -0.000001112 -0.000141947 0.000021022 0.000000623 167.59229999999997 AuxInfo=1/0/N:7,4,8,9,5,6,10,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:17ClSO1CC3C3CC3C3C3HHHHHHH/rB:;;;s3s4;s2s5;s4;s6;s8;s1s2s9;s4;s4;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000255128 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H7ClOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.59229999999997 0 1 AuxInfo=1/0/N:7,4,8,9,5,6,10,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:17ClSO1CC3C3CC3C3C3HHHHHHH/rB:;;;s3s4;s2s5;s4;s6;s8;s1s2s9;s4;s4;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4648.inp" -scrdir="/scratch/" chk=000255128-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 000255128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 32 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 (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| 0.001002 0.000301 0.007953 0.003728 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.320119e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 639.5040042656 130 292 130 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.59229999999997 AuxInfo=1/0/N:7,4,8,9,5,6,10,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:17ClSO1CC3C3CC3C3C3HHHHHHH/rB:;;;s3s4;s2s5;s4;s6;s8;s1s2s9;s4;s4;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.102857 0.000000 6.108750 3.026388 0.000000 6.826931 4.245736 2.457339 0.000000 5.673909 2.831323 1.268598 1.535738 0.000000 4.281519 1.817976 2.386415 2.569297 1.474552 0.000000 8.191717 5.385948 2.826566 1.538554 2.560310 3.914329 0.000000 4.065387 2.664052 3.717523 3.099125 2.608751 1.397445 4.621937 0.000000 2.833137 2.675548 4.744086 4.516599 3.818056 2.379697 6.024023 1.434031 0.000000 1.783562 1.795744 4.561925 5.050537 3.964370 2.528439 6.441756 2.338713 1.388561 0.000000 6.854743 4.531126 3.166339 1.108878 2.158040 2.807204 2.190247 3.008062 4.398293 5.091945 0.000000 6.852733 4.530441 3.167995 1.108850 2.158274 2.805517 2.190300 3.004376 4.394953 5.089774 1.771012 0.000000 8.400681 5.504436 2.781017 2.189882 2.822585 4.216431 1.103023 5.063526 6.410832 6.698706 2.555285 3.109942 0.000000 9.010722 6.338924 3.920685 2.184859 3.514506 4.741954 1.104671 5.219107 6.651595 7.235337 2.526234 2.526837 1.793651 0.000000 8.399742 5.504793 2.784188 2.189934 2.823554 4.215927 1.103038 5.061607 6.408896 6.697689 3.109949 2.554845 1.774919 1.793603 0.000000 5.025381 3.719838 4.197349 2.868084 2.954189 2.190926 4.389490 1.092747 2.225090 3.368003 2.587865 2.582794 4.947993 4.770158 4.945307 0.000000 3.087965 3.726526 5.794122 5.306786 4.800116 3.410820 6.841599 2.241615 1.091530 2.189431 5.073242 5.069360 7.278851 7.359448 7.276356 2.646571 0.000000 C7H7ClOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.59229999999997 AuxInfo=1/0/N:7,4,8,9,5,6,10,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:17ClSO1CC3C3CC3C3C3HHHHHHH/rB:;;;s3s4;s2s5;s4;s6;s8;s1s2s9;s4;s4;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 3.1849728 0.4412021 0.3894123 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16519 LenC2= 3084 LenP2D= 10303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.76D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 125 125 125 125 125 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1203.36394742677 -1202.60985889414 0.754088532630 -1203.25929598477 -0.649437090630 -1203.58393414068 -0.324638155910 -1203.61032882474 -0.026394684059 -1203.64660546086 -0.036276636127 -1203.64784770789 -0.001242247028 -1203.64841687709 -0.000569169196 -1203.64850235844 -0.000085481350 -1203.64850452806 -0.000002169621 -1203.64863372828 -0.000129200220 -1203.64863114040 0.000002587880 -1203.64863410673 -0.000002966331 -1203.64863410485 0.000000001886 -1203.64863416178 -0.000000056932 -1203.64863416680 -0.000000005021 -1203.64863416733 -0.000000000536 -1203.64863416738 -0.000000000043 -1203.64863416738 0.000000000000 -1203.64863417 19 1.199621817195e+03 -4.122712233496e+03 1.079937777868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451906. IVT= 71056 IEndB= 71056 NGot= 939524096 MDV= 903196171 LenX= 903196171 LenY= 903178830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386108. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.08D-15 1.85D-09 XBig12= 4.27D+02 1.75D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.08D-15 1.85D-09 XBig12= 1.44D+02 3.43D+00. 51 vectors produced by pass 2 Test12= 7.08D-15 1.85D-09 XBig12= 8.18D-01 2.43D-01. 51 vectors produced by pass 3 Test12= 7.08D-15 1.85D-09 XBig12= 1.34D-03 5.53D-03. 38 vectors produced by pass 4 Test12= 7.08D-15 1.85D-09 XBig12= 2.57D-07 5.92D-05. 8 vectors produced by pass 5 Test12= 7.08D-15 1.85D-09 XBig12= 3.05D-11 1.14D-06. 2 vectors produced by pass 6 Test12= 7.08D-15 1.85D-09 XBig12= 3.83D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 252 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.427 -3.469 101.372 -0.011 -0.002 48.495 314.055 -30.482 249.160 -0.034 -0.001 73.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT418.300S 2018-02-13T16:11:25.000+01:00 -100.73802 -88.14493 -18.76146 -10.00374 -10.00168 -9.95780 -9.94550 -9.94160 -9.91800 -9.88946 -9.21675 -7.74572 -7.04302 -7.02848 -7.02811 -5.76778 -5.76289 -5.75711 -0.95634 -0.84976 -0.79782 -0.72001 -0.70410 -0.67840 -0.60178 -0.55410 -0.51762 -0.49428 -0.45800 -0.42341 -0.41956 -0.39949 -0.38930 -0.37947 -0.36645 -0.34372 -0.34270 -0.33037 -0.31974 -0.30979 -0.30310 -0.29469 -0.25321 -0.22753 -0.21330 -0.11205 -0.04313 -0.03578 -0.02229 0.02078 0.04746 0.08150 0.08801 0.11232 0.13421 0.14719 0.15808 0.17462 0.18582 0.18710 0.19157 0.21389 0.22883 0.26022 0.26595 0.26826 0.27865 0.29276 0.29475 0.32469 0.34377 0.34397 0.35275 0.35570 0.37149 0.38511 0.39828 0.40836 0.42999 0.44927 0.45984 0.47662 0.50640 0.53399 0.55671 0.56677 0.57417 0.60603 0.62589 0.64887 0.66564 0.70404 0.74277 0.76610 0.78200 0.83023 0.88181 0.89372 0.89963 0.92239 0.93915 0.98626 1.06219 1.07700 1.08312 1.09688 1.11017 1.14999 1.20176 1.32108 1.36759 1.65366 5.06575 5.09306 5.20831 5.84448 5.86313 5.87058 7.44161 8.81650 22.30416 22.41727 22.53365 22.56086 22.64146 22.64806 22.70910 41.53360 191.71049 217.72276 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S O C C C C C C C H H H H H H H 0.026864 0.382872 -0.219301 -0.466301 0.281189 -0.248528 -0.676674 -0.246472 -0.066148 -0.448194 0.233550 0.233388 0.233438 0.211192 0.233242 0.265623 0.270259 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl S O C C C C C C C 0.026864 0.382872 -0.219301 0.000637 0.281189 -0.248528 0.001198 0.019151 0.204111 -0.448194 0.00000 4.18463589e-02 1.63131928e+00 -4.24875658e-04 1.67427137e+02 -3.46885002e+00 1.01372118e+02 -1.05110464e-02 -2.14262394e-03 4.84946923e+01 -0.0012 -0.0011 0.0005 2.9809 8.6067 16.9124 32.0127 69.9550 101.0608 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 31.8750 69.9520 101.0497 108.0428 193.9979 228.8531 248.1354 277.4046 287.0162 408.6989 438.0591 491.1282 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