Gaussian 09 GINC-KIMIK2123 CBGUSER 000081060 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 195.00169999999991 0 1 AuxInfo=1/0/N:12,7,10,5,6,8,4,11,9,2,1,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20ClClO1C3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s1s6;s7;s2s9s10;s8;s5;s5;s6;s7;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1169.inp" -scrdir="/scratch/" chk=000081060.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 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 (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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 12 12 12 9 11 8 5 6 7 8 13 14 9 15 10 16 12 11 11 17 18 19 20 1.7289 1.7285 1.2304 1.4913 1.3949 1.3949 1.5225 1.0968 1.0968 1.3949 1.0879 1.3949 1.0869 1.507 1.3948 1.3949 1.0872 1.0936 1.0927 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 4 8 8 13 4 4 9 4 4 10 3 3 5 1 1 6 7 7 11 2 2 9 8 8 8 18 18 19 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 6 7 7 8 13 14 13 14 14 9 15 15 10 16 16 5 12 12 6 11 11 11 17 17 9 10 10 18 19 20 19 20 20 120.0096 119.9875 120.0029 113.9144 110.0529 109.827 107.9766 108.0231 106.7762 119.9991 119.7379 120.2629 119.993 120.7108 119.2961 122.6115 120.8629 116.5257 117.8343 122.1646 120.0011 120.0042 119.0174 120.9784 122.181 117.8192 119.9998 109.7495 109.5373 109.5514 108.8592 108.8963 110.2309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 13 13 14 14 4 4 15 15 4 4 16 16 3 3 3 5 5 5 1 1 6 6 7 7 17 17 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 8 13 14 8 13 14 9 15 9 15 10 16 10 16 3 12 3 12 3 12 1 11 1 11 11 17 11 17 18 19 20 18 19 20 2 10 2 10 2 9 2 9 -89.9991 31.4178 148.6908 89.9653 -148.6178 -31.3448 179.9552 0.1095 -0.0092 -179.8549 -179.9698 -0.0926 -0.0054 179.8718 2.7063 -177.2721 -119.8563 60.1653 125.0136 -54.9648 -179.9673 0.0238 -0.1224 179.8687 0.0054 179.972 -179.8736 0.0931 0.5488 120.0096 -118.9662 -179.4724 -60.0115 61.0127 -0.0124 179.9669 179.9969 -0.0238 179.9894 0.0092 0.0234 -179.9568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 120 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 20 20 20 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= 4656 NPrTT= 22852 LenC2= 4176 LenP2D= 13986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.09D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00460 0.00490 0.00875 0.01633 0.02154 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02160 0.02777 0.04704 0.06334 0.07101 0.07190 0.10334 0.13652 0.15177 0.15754 0.16000 0.16010 0.16038 0.16319 0.18866 0.21849 0.22719 0.23215 0.24610 0.24677 0.25000 0.25004 0.25083 0.25329 0.30353 0.31181 0.32523 0.33390 0.34040 0.34061 0.34403 0.34503 0.34526 0.35096 0.35132 0.35184 0.41974 0.42403 0.44734 0.46452 0.46581 0.49586 0.88096 RFO step: Lambda=-1.32459013D-07. 1 2 3 0.00205629 0.00000402 0.00000000 0.00000430 0.00000176 0.00000176 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.42490 3.42277 2.37089 2.86213 2.67389 2.67712 2.92695 2.09502 2.09448 2.66249 2.06893 2.66463 2.07044 2.88333 2.66510 2.66473 2.06708 2.07964 2.09123 2.09135 2.10086 2.11151 2.07055 2.00129 1.93887 1.93651 1.86602 1.87140 1.84097 2.10458 2.10363 2.07496 2.11060 2.09391 2.07866 2.13908 2.13229 2.01181 2.06830 2.11531 2.09957 2.09199 2.10936 2.08183 2.12011 2.07400 2.08908 1.92102 1.93083 1.92861 1.90926 1.90751 1.86569 -1.55767 0.56026 2.60230 1.55854 -2.60672 -0.56468 3.12087 -0.01460 0.00407 -3.13140 -3.11915 0.01631 -0.00251 3.13295 0.03972 -3.10468 -2.11764 1.02115 2.19810 -0.94631 3.13743 -0.00180 -0.01018 3.13377 -0.00134 3.14073 -3.13685 0.00522 0.02715 2.13921 -2.08128 -3.11164 -0.99958 1.06311 -0.00027 -3.14128 3.13891 -0.00211 -3.13737 0.00366 0.00375 -3.13840 0.00000 -0.00005 0.00001 0.00007 0.00002 0.00003 0.00004 -0.00001 0.00002 0.00006 0.00000 0.00003 0.00001 0.00002 -0.00002 0.00005 0.00000 0.00003 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00005 0.00000 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00004 -0.00011 -0.00007 0.00003 -0.00008 0.00007 -0.00009 -0.00006 0.00001 -0.00008 0.00001 -0.00002 -0.00015 -0.00023 0.00003 -0.00006 -0.00004 -0.00008 -0.00003 -0.00002 -0.00008 0.00011 -0.00010 0.00003 -0.00006 0.00014 -0.00007 0.00007 -0.00021 -0.00007 0.00028 0.00004 -0.00008 0.00004 -0.00006 -0.00001 0.00010 -0.00021 0.00008 0.00013 -0.00016 -0.00010 0.00027 0.00012 -0.00022 0.00010 0.00001 0.00018 -0.00012 -0.00003 -0.00022 0.00018 -0.00051 -0.00038 -0.00031 -0.00023 -0.00009 -0.00002 0.00015 0.00009 -0.00012 -0.00018 -0.00016 -0.00015 0.00012 0.00013 -0.00036 0.00029 -0.00044 0.00022 -0.00055 0.00010 0.00005 0.00006 0.00010 0.00011 -0.00005 -0.00007 -0.00006 -0.00008 0.00164 0.00173 0.00199 0.00099 0.00108 0.00134 0.00011 0.00003 0.00010 0.00002 -0.00010 -0.00002 -0.00008 0.00000 0.00013 -0.00002 0.00003 0.00020 0.00003 0.00008 0.00010 -0.00002 0.00009 0.00009 0.00000 0.00004 0.00004 0.00004 -0.00009 0.00008 0.00001 0.00011 -0.00005 0.00009 0.00003 0.00001 -0.00004 -0.00004 0.00004 0.00004 0.00006 -0.00015 0.00004 -0.00002 -0.00004 0.00006 0.00003 -0.00004 0.00001 -0.00003 0.00015 -0.00012 -0.00001 -0.00007 0.00008 0.00000 -0.00004 0.00004 0.00002 0.00003 -0.00004 -0.00001 0.00047 -0.00037 0.00022 -0.00036 0.00004 -0.00122 -0.00113 -0.00103 -0.00139 -0.00130 -0.00120 -0.00004 -0.00007 0.00012 0.00010 0.00005 0.00000 -0.00012 -0.00017 -0.00003 0.00040 -0.00010 0.00033 -0.00011 0.00032 -0.00012 -0.00006 -0.00010 -0.00004 0.00006 0.00007 0.00011 0.00011 0.00478 0.00535 0.00547 0.00435 0.00492 0.00504 -0.00002 0.00006 -0.00008 0.00000 0.00008 0.00000 0.00007 -0.00001 0.00021 -0.00006 -0.00008 0.00013 0.00007 0.00000 0.00017 -0.00010 0.00003 0.00010 -0.00007 0.00006 0.00002 -0.00011 -0.00032 0.00011 -0.00005 0.00007 -0.00013 0.00006 0.00001 -0.00007 0.00007 -0.00014 0.00007 -0.00002 0.00020 -0.00021 0.00011 -0.00024 -0.00011 0.00035 0.00007 -0.00012 0.00005 -0.00010 0.00012 -0.00002 -0.00023 0.00002 0.00021 -0.00016 -0.00015 0.00031 0.00014 -0.00019 0.00005 0.00000 0.00064 -0.00049 0.00019 -0.00058 0.00023 -0.00173 -0.00151 -0.00134 -0.00162 -0.00139 -0.00122 0.00011 0.00003 0.00000 -0.00009 -0.00012 -0.00015 0.00000 -0.00003 -0.00039 0.00070 -0.00054 0.00054 -0.00066 0.00042 -0.00008 0.00000 0.00000 0.00008 0.00001 0.00000 0.00005 0.00003 0.00642 0.00708 0.00746 0.00534 0.00601 0.00638 0.00009 0.00009 0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 3.42512 3.42271 2.37080 2.86226 2.67396 2.67712 2.92712 2.09492 2.09451 2.66259 2.06886 2.66469 2.07046 2.88322 2.66478 2.66485 2.06703 2.07971 2.09110 2.09141 2.10086 2.11144 2.07061 2.00115 1.93894 1.93649 1.86622 1.87118 1.84108 2.10434 2.10352 2.07531 2.11067 2.09379 2.07871 2.13899 2.13241 2.01179 2.06807 2.11533 2.09978 2.09183 2.10922 2.08214 2.12025 2.07381 2.08913 1.92102 1.93147 1.92811 1.90945 1.90693 1.86592 -1.55941 0.55875 2.60096 1.55692 -2.60811 -0.56590 3.12098 -0.01457 0.00407 -3.13148 -3.11927 0.01616 -0.00251 3.13292 0.03934 -3.10398 -2.11817 1.02169 2.19744 -0.94588 3.13736 -0.00181 -0.01018 3.13384 -0.00133 3.14073 -3.13681 0.00525 0.03357 2.14629 -2.07382 -3.10630 -0.99358 1.06950 -0.00018 -3.14119 3.13892 -0.00209 -3.13739 0.00364 0.00375 -3.13841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000019 0.009033 0.002056 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.799990e-07 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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 12 12 12 9 11 8 5 6 7 8 13 14 9 15 10 16 12 11 11 17 18 19 20 1.8124 1.8113 1.2546 1.5146 1.415 1.4167 1.5489 1.1086 1.1084 1.4089 1.0948 1.4101 1.0956 1.5258 1.4103 1.4101 1.0939 1.1005 1.1066 1.1067 -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 = 0.0001|-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 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 5 5 6 4 4 4 8 8 13 4 4 9 4 4 10 3 3 5 1 1 6 7 7 11 2 2 9 8 8 8 18 18 19 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 6 7 7 8 13 14 13 14 14 9 15 15 10 16 16 5 12 12 6 11 11 11 17 17 9 10 10 18 19 20 19 20 20 120.3702 120.9807 118.6336 114.6655 111.0892 110.9537 106.9149 107.2231 105.4798 120.5835 120.5291 118.8865 120.9284 119.9723 119.0984 122.5604 122.171 115.2683 118.5049 121.1986 120.2964 119.8624 120.8577 119.2799 121.4732 118.8316 119.6952 110.0665 110.6283 110.501 109.3924 109.2923 106.8963 -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 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 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 13 13 14 14 4 4 15 15 4 4 16 16 3 3 3 5 5 5 1 1 6 6 7 7 17 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 8 13 14 8 13 14 9 15 9 15 10 16 10 16 3 12 3 12 3 12 1 11 1 11 11 17 11 17 18 19 20 18 19 20 2 10 2 10 2 9 2 -89.2481 32.1006 149.1008 89.2975 -149.3538 -32.3535 178.8128 -0.8366 0.2334 -179.4159 -178.7141 0.9345 -0.1438 179.5049 2.276 -177.885 -121.3316 58.5074 125.9417 -54.2193 179.7618 -0.1034 -0.5832 179.5516 -0.0768 179.9505 -179.7284 0.2988 1.5556 122.5677 -119.2485 -178.2841 -57.272 60.9118 -0.0153 -179.9822 179.8461 -0.1207 -179.7582 0.2095 0.215 -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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:12,7,10,5,6,8,4,11,9,2,1,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20ClClO1C3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s1s6;s7;s2s9s10;s8;s5;s5;s6;s7;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.235775 0.000000 5.640564 6.420533 0.000000 3.987268 4.517444 2.809763 0.000000 5.174182 6.008636 2.418871 1.491314 0.000000 2.680855 4.026294 3.423264 1.394895 2.500116 0.000000 4.517986 3.986755 3.456921 1.394871 2.499817 2.416043 0.000000 5.874140 6.769858 1.230394 2.526408 1.522476 3.357140 3.356532 0.000000 1.728942 2.738827 4.426890 2.415997 3.781834 1.394871 2.789806 4.587068 0.000000 4.026581 2.680281 4.453100 2.415913 3.781597 2.789672 1.394885 4.586686 2.415918 0.000000 2.739003 1.728511 4.863554 2.789707 4.281021 2.415913 2.416071 5.091703 1.394769 1.394895 0.000000 7.237866 8.259303 2.384817 3.897335 2.576506 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0.63906 -1.06893 -0.49827 0.17030 -0.08721 0.54078 -0.00636 0.09600 0.01894 0.13506 -0.00297 0.00153 0.00018 -0.01215 0.00322 -0.00550 -0.01010 -0.00064 -0.05106 -0.08141 0.01009 -0.00722 -0.11772 0.05248 0.03368 0.01792 -0.00233 0.00603 -0.00171 -0.00010 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74382 1.22404 0.97452 1.00966 1.09077 0.91939 1.79787 1.78850 1.80231 0.22720 0.22801 0.22748 0.86706 0.74762 0.91662 0.82052 0.64025 0.95476 0.74382 1.22404 0.97447 1.00979 1.09012 0.91877 1.78422 1.80335 1.80113 0.22831 0.22682 0.22760 0.69359 0.93654 0.90135 0.55051 0.92839 0.93144 1.13251 0.85916 0.97809 0.85319 1.33237 0.94011 1.10925 0.41118 0.33739 0.22252 1.17434 0.81396 0.75917 0.33902 0.89910 0.92649 0.78535 -0.16236 -0.28836 0.15287 1.17417 0.81407 0.72462 0.70895 0.88620 0.93854 0.90521 0.09164 0.27816 0.16290 1.17433 0.81397 0.75150 0.52205 0.89882 0.94885 0.79338 0.04209 0.20702 0.22343 1.17435 0.81403 0.75361 0.52957 0.91867 0.93610 0.78176 0.12811 0.13853 0.23511 1.17466 0.81393 0.79798 0.31840 0.92621 0.65454 0.87388 0.03060 0.15709 0.03420 1.17433 0.81389 0.74505 0.63109 0.91013 0.83953 0.85845 0.02298 -0.12145 0.23066 1.17435 0.81404 0.75439 0.49979 0.91745 0.93278 0.78198 0.00603 0.10067 0.21625 1.17432 0.81392 0.74427 0.64090 0.80733 0.94807 0.85529 -0.02787 -0.03613 0.22455 1.17416 0.81426 0.72989 0.69620 0.87776 0.92791 0.95290 0.14126 0.20461 0.23739 0.51105 0.24255 0.51128 0.24585 0.51534 0.22412 0.51935 0.23787 0.51484 0.22671 0.50788 0.22935 0.50925 0.25504 0.50920 0.25576 3.7395 -1.1911 3.1864 5.0553 -80.1720 -77.8248 -88.9350 1.9973 7.0727 1.0733 2.1386 4.4858 -6.6244 1.9973 7.0727 1.0733 171.3733 -39.6584 10.5010 42.0611 -13.5915 15.9554 31.4671 -8.4259 3.9434 0.4817 -3368.9356 -727.7072 -270.8215 62.5975 -38.2744 65.3086 -5.4966 -43.4066 -6.4617 -691.1320 -644.2661 -174.6688 -1.3658 -9.8729 16.7776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:12,7,10,5,6,8,4,11,9,2,1,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20ClClO1C3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s1s6;s7;s2s9s10;s8;s5;s5;s6;s7;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.294789 0.000000 5.785041 6.579339 0.000000 4.106497 4.651328 2.874312 0.000000 5.309786 6.165718 2.462672 1.514575 0.000000 2.776158 4.126691 3.493360 1.414964 2.542256 0.000000 4.622886 4.099738 3.529807 1.416671 2.551439 2.435211 0.000000 6.021198 6.939486 1.254620 2.578937 1.548874 3.420491 3.430396 0.000000 1.812381 2.817256 4.502187 2.452722 3.839784 1.408929 2.810864 4.661629 0.000000 4.121905 2.780720 4.532957 2.459395 3.849936 2.819641 1.410063 4.671824 2.438799 0.000000 2.814561 1.811253 4.948482 2.840317 4.354713 2.445169 2.440651 5.180971 1.410308 1.410115 0.000000 7.389376 8.443887 2.437340 3.951647 2.597037 4.792688 4.778281 1.525791 6.107100 6.098280 6.668354 0.000000 5.299501 6.654832 3.145642 2.175173 1.108639 2.707734 3.419181 2.151116 4.093261 4.599386 4.868772 2.804282 0.000000 6.165928 6.647146 3.172873 2.173250 1.108352 3.409950 2.719010 2.155008 4.589292 4.105461 4.870321 2.776508 1.764492 0.000000 2.873600 4.979209 3.650090 2.185094 2.760964 1.094831 3.435546 3.489241 2.161958 3.914265 3.428546 4.681749 2.524957 3.748349 0.000000 5.718504 4.946515 3.705761 2.181334 2.765872 3.432366 1.095632 3.497255 3.906421 2.165941 3.427745 4.644968 3.754332 2.533689 4.349749 0.000000 4.980948 2.888675 5.301890 3.453492 4.733079 3.913451 2.183348 5.486142 3.426114 1.093852 2.166495 6.861373 5.554625 4.820779 5.007997 2.503998 0.000000 7.959957 9.023547 2.571716 4.742016 3.535772 5.499963 5.503888 2.165962 6.749818 6.755038 7.301814 1.100500 3.792388 3.789668 5.361268 5.359044 7.481495 0.000000 7.419927 8.833034 3.171749 4.273519 2.847084 4.916371 5.308240 2.177704 6.301895 6.615138 7.040473 1.106633 2.602764 3.100219 4.587158 5.300136 7.465504 1.801243 0.000000 8.040369 8.792864 3.153055 4.268582 2.872786 5.326335 4.871384 2.176137 6.614436 6.256005 7.014282 1.106694 3.193247 2.602033 5.357608 4.506783 6.907079 1.800178 1.778005 0.000000 1.3912439 0.3405402 0.2959092 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 22852 LenC2= 4153 LenP2D= 13850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.96D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1342.07295289655 -1341.42886592204 0.644086974504 -1342.14418804271 -0.715322120670 -1342.33928590573 -0.195097863020 -1342.35103441817 -0.011748512437 -1342.35401853525 -0.002984117084 -1342.35415002815 -0.000131492897 -1342.35426771884 -0.000117690694 -1342.35428607105 -0.000018352202 -1342.35429504458 -0.000008973529 -1342.35429648525 -0.000001440674 -1342.35444302077 -0.000146535520 -1342.35444305997 -0.000000039199 -1342.35444302157 0.000000038403 -1342.35444327110 -0.000000249536 -1342.35444329617 -0.000000025066 -1342.35444329642 -0.000000000254 -1342.35444329647 -0.000000000052 -1342.35444329647 0.000000000004 -1342.35444330 19 1.338506563534e+03 -4.820505895948e+03 1.314553705295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491748. IVT= 90030 IEndB= 90030 NGot= 4160749568 MDV= 4093048533 LenX= 4093048533 LenY= 4093024988 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47124701e+00 -4.68599545e-01 1.25361389e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.023970650 0.031488152 -0.003470105 -0.039155786 -0.002887519 -0.009735984 -0.016113272 0.001620757 -0.036147156 0.008767778 0.001566167 0.004627889 0.000897751 0.000076704 0.004185458 0.003128358 0.002123683 0.000836843 -0.002088525 -0.007690706 -0.001173857 0.012279304 -0.000507784 0.017451022 0.014752722 -0.011372381 0.002323892 0.004774536 -0.010340513 -0.000015774 0.016442811 -0.003385643 0.003768044 0.001377205 0.000608204 -0.003039936 0.004003982 0.004699969 0.005209121 0.004684897 -0.003886409 0.004885420 -0.000100974 0.004979165 0.000247902 0.003820831 -0.004274799 0.000609031 -0.005178058 -0.002747147 -0.001475176 0.002282772 0.000516167 -0.004180568 0.004387268 0.003907289 0.007972932 0.005007050 -0.004493355 0.007121003 0.039155786 0.010539856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1342.36527021843 -1342.36539158302 -0.000121364581 -1342.36539124955 0.000000333465 -1342.36539236839 -0.000001118843 -1342.36551450496 -0.000122136568 -1342.36551441590 0.000000089065 -1342.36551453000 -0.000000114102 -1342.36551474915 -0.000000219147 -1342.36551477873 -0.000000029582 -1342.36551477892 -0.000000000192 -1342.36551477906 -0.000000000136 -1342.36551477907 -0.000000000016 -1342.36551478 12 1.337677526930e+03 -4.785142964687e+03 1.297386533410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491748. IVT= 90030 IEndB= 90030 NGot= 4160749568 MDV= 4093048533 LenX= 4093048533 LenY= 4093024988 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= 11628 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 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 -100.711655 -100.711548 -18.770706 -10.008223 -9.982300 -9.981399 -9.940190 -9.932860 -9.931993 -9.931475 -9.927247 -9.914662 -9.190599 -9.190467 -7.016694 -7.016575 -7.002566 -7.002436 -7.001964 -7.001842 -0.967627 -0.836081 -0.782154 -0.778062 -0.726722 -0.692741 -0.683012 -0.640531 -0.574287 -0.547833 -0.495076 -0.464475 -0.458363 -0.430277 -0.424635 -0.418301 -0.404268 -0.398858 -0.375641 -0.372573 -0.369995 -0.354073 -0.336759 -0.333933 -0.319665 -0.301737 -0.293303 -0.284396 -0.265565 -0.238201 -0.225871 -0.213051 -0.077913 -0.059885 -0.057157 -0.046351 0.012810 0.060587 0.073846 0.084538 0.113977 0.117990 0.124202 0.136603 0.142446 0.146340 0.153423 0.173252 0.179104 0.198938 0.206552 0.219906 0.244649 0.252424 0.261529 0.274332 0.278033 0.295114 0.306636 0.316476 0.320722 0.335760 0.350830 0.357577 0.360537 0.369949 0.373184 0.386596 0.399814 0.411516 0.433014 0.443040 0.447223 0.477563 0.490089 0.504608 0.512559 0.514529 0.543807 0.595295 0.614283 0.625294 0.638907 0.655960 0.673195 0.692587 0.711536 0.716293 0.728574 0.743708 0.807997 0.821138 0.839522 0.853812 0.878608 0.914853 0.928450 0.936756 0.967255 1.001646 1.020468 1.046575 1.066438 1.083791 1.094064 1.147543 1.197140 1.216522 1.283245 1.350702 1.420093 1.624098 5.849853 5.853467 5.886930 5.892760 5.915214 5.950865 8.739275 8.900330 22.265260 22.416202 22.504051 22.552382 22.599296 22.615498 22.650784 22.665012 22.763142 41.511553 217.634068 217.813171 137.016864 137.016877 29.117012 15.957917 15.955867 15.955859 15.955747 15.954748 15.954753 15.953966 15.954846 15.954851 21.398224 21.398228 20.478743 20.478759 20.497746 20.497773 20.498066 20.498115 2.648258 1.926653 2.696158 2.064158 1.749116 1.727382 1.925360 1.767886 1.505893 1.747844 1.573223 1.560765 1.235917 1.348821 1.539580 1.188383 1.601986 1.595161 1.690647 1.212682 1.207128 1.707571 1.680396 1.548277 1.762962 1.985342 1.670538 2.277331 2.536865 1.539577 1.898695 2.223249 1.996196 1.498259 1.631138 2.638601 2.938485 1.254578 1.581410 1.214505 1.233069 1.190139 1.189930 1.412192 1.327493 1.359184 1.029678 1.094891 1.286856 1.373045 1.129612 1.182455 1.217387 1.311719 1.583347 1.215414 1.477133 1.389732 1.721727 1.521577 1.976930 1.808777 1.681277 2.202057 1.533204 2.198339 1.948064 2.040158 2.148605 2.141322 1.707457 2.050458 1.845434 1.926739 2.929054 2.316037 2.457738 2.420750 2.368772 3.008823 2.672702 2.495729 2.919148 2.774899 2.774838 2.593060 2.579651 3.107615 2.816112 2.734590 2.584632 2.550483 3.024659 3.005852 2.952793 2.909909 2.994025 3.003894 2.947515 2.860781 2.830316 3.124143 3.327737 2.655997 2.609616 3.000586 3.553508 2.532598 2.828246 2.827351 3.065126 5.108942 16.525705 16.519491 16.515384 16.577002 16.579221 16.513160 34.830019 34.908803 57.408109 57.411526 57.407826 57.407909 57.382982 57.403213 57.387115 57.396026 57.383707 105.845907 561.847488 562.043081 1.337677526930D+03 PT598.100S 2017-06-11T15:57:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O C C C C C C C C C H H H H H H H H 0.019614 0.025744 -0.175759 0.600426 -0.684452 -0.375433 -0.409831 0.218523 -0.104659 -0.197738 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0.82114 0.83952 0.85381 0.87861 0.91485 0.92845 0.93676 0.96725 1.00165 1.02047 1.04657 1.06644 1.08379 1.09406 1.14754 1.19714 1.21652 1.28325 1.35070 1.42009 1.62410 5.84985 5.85347 5.88693 5.89276 5.91521 5.95086 8.73927 8.90033 22.26526 22.41620 22.50405 22.55238 22.59930 22.61550 22.65078 22.66501 22.76314 41.51155 217.63407 217.81317 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 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22401 0.97480 1.00996 1.09226 0.92285 1.79700 1.78789 1.80245 0.22760 0.22845 0.22771 0.85197 0.73480 0.91548 0.83583 0.67192 0.96904 0.74384 1.22401 0.97477 1.01004 1.09210 0.92119 1.78278 1.80334 1.80123 0.22885 0.22707 0.22783 0.66949 0.93334 0.89973 0.57803 0.94604 0.94645 1.13257 0.85912 0.98065 0.86471 1.32333 0.93995 1.09659 0.41514 0.34401 0.23171 1.17439 0.81402 0.75775 0.37437 0.88792 0.91363 0.77979 -0.15790 -0.27179 0.16109 1.17423 0.81410 0.72185 0.73095 0.87266 0.93189 0.89449 0.09301 0.27149 0.16562 1.17437 0.81400 0.75233 0.53921 0.88898 0.94524 0.78619 0.03828 0.20000 0.22685 1.17439 0.81406 0.75362 0.54634 0.90894 0.92945 0.77533 0.12109 0.13243 0.23629 1.17473 0.81395 0.79780 0.34411 0.91380 0.64373 0.86242 0.03332 0.16442 0.02742 1.17446 0.81393 0.74268 0.66705 0.88926 0.81054 0.84651 0.00515 -0.11574 0.22947 1.17439 0.81408 0.75513 0.51377 0.90775 0.92782 0.77892 0.00425 0.10380 0.22000 1.17445 0.81395 0.74186 0.67910 0.77351 0.93400 0.83980 -0.01468 -0.06284 0.22679 1.17421 0.81429 0.72769 0.71068 0.86910 0.92034 0.94574 0.14168 0.20704 0.24082 0.50618 0.24963 0.50639 0.25312 0.51128 0.23029 0.51484 0.24726 0.51073 0.23182 0.50496 0.23209 0.50387 0.26047 0.50357 0.26035 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O C C C C C C C C C H H H H H H H H -0.017870 -0.010133 -0.187786 0.566734 -0.670296 -0.365450 -0.391937 0.224286 -0.063296 -0.199894 -0.105944 -0.751585 0.244194 0.240497 0.258436 0.237902 0.257447 0.262951 0.235665 0.236078 0.00000 1.67621731e+00 -5.28744464e-01 1.31035052e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2605 -1.3439 3.3306 5.5723 -80.4362 -78.2216 -89.5478 2.5273 7.5561 1.0415 2.2990 4.5136 -6.8126 2.5273 7.5561 1.0415 191.0529 -42.1032 12.5456 44.5943 -14.5005 18.6357 34.9315 -8.8049 4.4514 0.3106 -3519.6329 -752.8579 -280.8507 73.1524 -31.6038 74.6308 -4.5354 -44.0856 -5.6262 -727.1815 -676.1184 -181.0023 -1.8243 -10.2880 19.8600 0 -1342.3655148 9.776E-9 3.358E-5 1.709239,3.3557638,-5.0650028,1.8790112,5.6178063,0.7743142 C01 [X(C9H8Cl2O1)] 1.6762173 -0.5287445 1.3103505 @ 0.000004777 0.000002102 -0.000005606 0.000043544 0.000002817 0.000014273 -0.000010967 -0.000063731 -0.000007134 -0.000029169 0.000009318 -0.000008153 0.000041238 0.000056411 0.000055123 0.000020561 0.000046879 0.000014264 -0.000000482 -0.000024093 -0.000004741 0.000021110 0.000011408 -0.000057899 -0.000051176 -0.000050065 -0.000020343 -0.000016506 -0.000030898 -0.000000044 -0.000074883 0.000077701 -0.000011603 -0.000036230 0.000093830 0.000085122 -0.000002722 -0.000000569 -0.000013912 0.000007127 -0.000012226 0.000014012 0.000016403 -0.000005289 -0.000004564 0.000007732 -0.000005958 0.000005763 0.000012200 -0.000008397 0.000013044 0.000023542 -0.000010280 -0.000027455 0.000013618 -0.000037597 0.000003270 0.000010280 -0.000051363 -0.000043417 195.00169999999991 AuxInfo=1/0/N:12,7,10,5,6,8,4,11,9,2,1,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20ClClO1C3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s1s6;s7;s2s9s10;s8;s5;s5;s6;s7;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000081060 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.00169999999991 0 1 AuxInfo=1/0/N:12,7,10,5,6,8,4,11,9,2,1,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20ClClO1C3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s1s6;s7;s2s9s10;s8;s5;s5;s6;s7;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20333.inp" -scrdir="/scratch/" chk=000081060-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 000081060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000111 0.000038 0.109713 0.038573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.770489e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 807.7133640603 152 344 152 52 52 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:12,7,10,5,6,8,4,11,9,2,1,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20ClClO1C3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s1s6;s7;s2s9s10;s8;s5;s5;s6;s7;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.294790 0.000000 5.785040 6.579338 0.000000 4.106496 4.651328 2.874312 0.000000 5.309786 6.165719 2.462672 1.514575 0.000000 2.776158 4.126692 3.493360 1.414963 2.542256 0.000000 4.622886 4.099738 3.529807 1.416670 2.551439 2.435210 0.000000 6.021198 6.939487 1.254620 2.578938 1.548875 3.420491 3.430396 0.000000 1.812380 2.817257 4.502186 2.452722 3.839784 1.408929 2.810863 4.661629 0.000000 4.121905 2.780720 4.532956 2.459395 3.849936 2.819642 1.410063 4.671824 2.438800 0.000000 2.814560 1.811253 4.948482 2.840317 4.354714 2.445170 2.440651 5.180972 1.410308 1.410116 0.000000 7.389376 8.443887 2.437341 3.951647 2.597037 4.792688 4.778281 1.525791 6.107100 6.098280 6.668355 0.000000 5.299501 6.654832 3.145643 2.175173 1.108639 2.707733 3.419181 2.151117 4.093261 4.599386 4.868773 2.804282 0.000000 6.165927 6.647145 3.172873 2.173250 1.108351 3.409949 2.719009 2.155009 4.589291 4.105460 4.870321 2.776508 1.764492 0.000000 2.873600 4.979209 3.650089 2.185094 2.760964 1.094831 3.435545 3.489241 2.161958 3.914265 3.428546 4.681748 2.524957 3.748348 0.000000 5.718504 4.946515 3.705761 2.181333 2.765872 3.432366 1.095632 3.497255 3.906421 2.165941 3.427745 4.644967 3.754331 2.533688 4.349748 0.000000 4.980948 2.888675 5.301890 3.453492 4.733078 3.913451 2.183348 5.486142 3.426114 1.093852 2.166495 6.861373 5.554625 4.820778 5.007996 2.503998 0.000000 7.959957 9.023548 2.571717 4.742016 3.535772 5.499963 5.503888 2.165962 6.749818 6.755038 7.301815 1.100500 3.792388 3.789669 5.361268 5.359044 7.481495 0.000000 7.419926 8.833034 3.171750 4.273519 2.847084 4.916371 5.308240 2.177704 6.301894 6.615138 7.040474 1.106632 2.602764 3.100220 4.587158 5.300135 7.465504 1.801242 0.000000 8.040369 8.792864 3.153055 4.268581 2.872786 5.326334 4.871384 2.176136 6.614436 6.256004 7.014282 1.106694 3.193247 2.602033 5.357608 4.506782 6.907078 1.800178 1.778005 0.000000 C9H8Cl2O 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 0 195.00169999999991 AuxInfo=1/0/N:12,7,10,5,6,8,4,11,9,2,1,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20ClClO1C3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s1s6;s7;s2s9s10;s8;s5;s5;s6;s7;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.3912437 0.3405402 0.2959092 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= 4656 NPrTT= 22852 LenC2= 4153 LenP2D= 13850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.96D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 147 147 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1342.10693408063 -1341.43435389743 0.672580183204 -1342.03156287959 -0.597208982163 -1342.34961406435 -0.318051184760 -1342.34909369120 0.000520373152 -1342.35417950889 -0.005085817691 -1342.36524567841 -0.011066169522 -1342.36538484937 -0.000139170961 -1342.36539221187 -0.000007362497 -1342.36539372317 -0.000001511297 -1342.36550487649 -0.000111153321 -1342.36550495573 -0.000000079243 -1342.36550479007 0.000000165661 -1342.36550506484 -0.000000274769 -1342.36550507603 -0.000000011193 -1342.36550507631 -0.000000000281 -1342.36550507634 -0.000000000020 -1342.36550507635 -0.000000000018 -1342.36550508 18 1.337677442478e+03 -4.785142773022e+03 1.297386461408e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407865. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.25D-15 1.59D-09 XBig12= 2.70D+02 8.62D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.25D-15 1.59D-09 XBig12= 6.50D+01 2.33D+00. 60 vectors produced by pass 2 Test12= 8.25D-15 1.59D-09 XBig12= 4.86D-01 1.27D-01. 60 vectors produced by pass 3 Test12= 8.25D-15 1.59D-09 XBig12= 1.20D-03 4.75D-03. 43 vectors produced by pass 4 Test12= 8.25D-15 1.59D-09 XBig12= 1.66D-07 3.27D-05. 8 vectors produced by pass 5 Test12= 8.25D-15 1.59D-09 XBig12= 2.16D-11 5.17D-07. 2 vectors produced by pass 6 Test12= 8.25D-15 1.59D-09 XBig12= 4.81D-15 8.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 293 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.306 3.263 113.146 15.637 -0.574 69.436 272.987 11.872 222.498 44.542 -2.418 126.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT666.100S 2017-06-11T16:01:10.000+02:00 -100.71165 -100.71155 -18.77071 -10.00823 -9.98230 -9.98140 -9.94019 -9.93286 -9.93200 -9.93148 -9.92725 -9.91466 -9.19060 -9.19047 -7.01669 -7.01658 -7.00256 -7.00244 -7.00196 -7.00184 -0.96763 -0.83608 -0.78215 -0.77806 -0.72672 -0.69274 -0.68301 -0.64053 -0.57429 -0.54783 -0.49508 -0.46447 -0.45836 -0.43028 -0.42464 -0.41830 -0.40427 -0.39886 -0.37564 -0.37258 -0.37000 -0.35408 -0.33676 -0.33393 -0.31967 -0.30173 -0.29330 -0.28439 -0.26556 -0.23820 -0.22587 -0.21305 -0.07792 -0.05989 -0.05716 -0.04635 0.01281 0.06058 0.07384 0.08452 0.11398 0.11799 0.12420 0.13660 0.14244 0.14634 0.15342 0.17325 0.17910 0.19894 0.20654 0.21992 0.24465 0.25243 0.26152 0.27432 0.27797 0.29512 0.30664 0.31648 0.32072 0.33576 0.35082 0.35758 0.36054 0.36994 0.37312 0.38656 0.39982 0.41151 0.43300 0.44304 0.44722 0.47753 0.49008 0.50460 0.51257 0.51452 0.54380 0.59531 0.61431 0.62528 0.63893 0.65597 0.67319 0.69259 0.71157 0.71630 0.72856 0.74369 0.80799 0.82113 0.83954 0.85380 0.87858 0.91484 0.92844 0.93675 0.96723 1.00162 1.02047 1.04659 1.06644 1.08379 1.09406 1.14755 1.19712 1.21651 1.28323 1.35071 1.42007 1.62411 5.84988 5.85346 5.88692 5.89276 5.91521 5.95089 8.73927 8.90032 22.26526 22.41620 22.50405 22.55238 22.59929 22.61550 22.65078 22.66501 22.76314 41.51155 217.63407 217.81317 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 Cl Cl O C C C C C C C C C H H H H H H H H -0.017911 -0.010138 -0.187762 0.566670 -0.670305 -0.365487 -0.391829 0.224235 -0.063264 -0.199954 -0.105889 -0.751575 0.244209 0.240506 0.258452 0.237879 0.257467 0.262950 0.235667 0.236078 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O C C C C C C C C C -0.017911 -0.010138 -0.187762 0.566670 -0.185590 -0.107035 -0.153951 0.224235 -0.063264 0.057513 -0.105889 -0.016879 0.00000 -1.73734933e+00 -4.05657982e-01 -1.27420082e+00 1.64306214e+02 3.26333099e+00 1.13146264e+02 1.56370932e+01 -5.74257812e-01 6.94358948e+01 -36.6409 -22.9098 -2.6519 -0.0027 -0.0023 0.0015 2.7435 7.7646 56.3693 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 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