Gaussian 09 GINC-KIMIK2035 CBGUSER 000283033 EM64L-G09RevD.01 30-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 202.59010319999993 0 1 AuxInfo=1/0/N:10,9,12,8,7,11,6,1,3,4,5,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18ClSFO1O1C3C3C3C3CC3C3HHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s7;s1s8;s9s11;s8;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18208.inp" -scrdir="/scratch/" chk=000283033.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 000283033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 32 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 15.9949146 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 3 0 1 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 2 6 6 7 7 8 8 9 9 10 10 10 11 12 11 3 4 5 6 7 8 9 10 11 13 12 14 15 16 17 12 18 1.7179 1.5824 1.4316 1.4334 1.7189 1.4034 1.4059 1.4142 1.4864 1.3899 1.1004 1.3884 1.0908 1.1115 1.0991 1.1028 1.4055 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 7 6 6 9 6 6 11 7 7 12 7 7 7 15 15 16 1 1 8 9 9 11 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 4 5 6 5 6 6 7 8 8 9 10 10 11 13 13 12 14 14 15 16 17 16 17 17 8 12 12 11 18 18 103.833 103.0483 101.9781 122.2135 110.7042 112.2532 122.5703 117.0686 120.3605 119.0882 122.026 118.8836 119.3384 120.4451 120.2163 120.8714 119.4201 119.7085 112.9298 113.2392 111.9126 105.816 105.9712 106.4067 119.6134 119.0822 121.3045 119.0368 120.8918 120.0714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 5 2 2 8 8 2 2 7 7 6 6 10 10 6 6 6 9 9 9 6 6 13 13 7 7 14 14 1 1 8 8 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 8 7 8 7 8 9 10 9 10 11 13 11 13 12 14 12 14 15 16 17 15 16 17 1 12 1 12 11 18 11 18 9 18 9 18 73.926 -106.3486 -176.1072 3.6182 -35.7183 144.0071 179.5614 -0.9875 -0.1552 179.2959 -179.5248 0.3183 0.207 -179.9499 0.0218 179.9746 -179.4467 0.506 44.7202 164.9664 -74.7645 -135.8276 -15.5814 104.6877 179.8966 -0.1265 0.0531 -179.9699 0.058 -179.9684 -179.8946 0.079 179.9718 -0.002 -0.0053 -179.9791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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 18 18 18 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= 4278 NPrTT= 21178 LenC2= 3913 LenP2D= 13171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.66D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00360 0.01313 0.01764 0.01968 0.02084 0.02088 0.02123 0.02136 0.02167 0.02220 0.06530 0.07136 0.08703 0.12022 0.13352 0.14625 0.15918 0.15993 0.16064 0.16191 0.16595 0.19436 0.21156 0.22699 0.23038 0.24107 0.24987 0.25002 0.25294 0.27022 0.29176 0.31753 0.33046 0.33373 0.33752 0.33883 0.34315 0.34499 0.34802 0.41083 0.42612 0.45052 0.46335 0.46666 0.51365 0.70661 1.03325 RFO step: Lambda=-7.05388666D-09. 1 2 0.00024395 0.00000006 0.00000006 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 3.42489 3.52828 3.03541 3.03504 3.56526 2.67221 2.65618 2.68576 2.86098 2.65815 2.06785 2.66827 2.06922 2.08744 2.08115 2.08731 2.66292 2.06660 1.86829 1.83348 1.69429 2.11459 1.92092 1.97666 2.09409 1.99046 2.19851 1.99748 2.16805 2.11757 2.03421 2.11835 2.13060 2.13609 2.06688 2.08021 1.94365 1.92830 1.93627 1.89404 1.86318 1.89636 2.08020 2.08845 2.11454 2.08551 2.10152 2.09615 1.12968 -2.02775 3.06851 -0.08892 -0.78606 2.33970 3.11668 -0.03888 -0.00705 3.12059 -3.11625 0.03233 0.00839 -3.12621 0.00062 3.13660 -3.12746 0.00852 1.13899 -3.03795 -0.93369 -2.01748 0.08876 2.19303 3.14005 -0.00319 -0.00859 3.13136 0.00387 3.14102 -3.13207 0.00508 3.13743 0.00026 -0.00251 -3.13968 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00015 -0.00003 -0.00001 -0.00009 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00001 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00029 0.00020 0.00024 0.00015 0.00029 0.00020 -0.00011 -0.00008 -0.00001 0.00002 0.00008 0.00009 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00062 0.00062 0.00066 0.00066 0.00065 0.00069 0.00004 0.00004 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 -0.00003 -0.00001 -0.00005 0.00000 0.00003 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00006 -0.00001 0.00003 0.00004 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00005 0.00002 -0.00003 -0.00003 -0.00004 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00008 -0.00006 -0.00003 -0.00002 0.00002 -0.00010 0.00000 -0.00012 -0.00005 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00013 0.00010 0.00002 0.00003 0.00006 -0.00012 -0.00011 -0.00008 0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 0.00010 -0.00003 0.00002 -0.00007 -0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00012 -0.00001 0.00005 0.00007 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00007 0.00004 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00006 -0.00001 -0.00004 -0.00006 0.00003 -0.00002 -0.00002 0.00005 -0.00001 0.00000 0.00001 0.00026 0.00018 0.00016 0.00009 0.00026 0.00019 -0.00009 -0.00018 -0.00001 -0.00010 0.00004 0.00009 -0.00004 0.00001 0.00002 -0.00001 0.00011 0.00008 0.00064 0.00065 0.00072 0.00054 0.00055 0.00062 0.00009 0.00008 0.00003 0.00002 0.00001 0.00000 0.00004 0.00003 -0.00007 -0.00006 -0.00006 -0.00005 3.42486 3.52838 3.03538 3.03505 3.56518 2.67218 2.65618 2.68576 2.86094 2.65814 2.06785 2.66827 2.06921 2.08746 2.08115 2.08729 2.66290 2.06659 1.86817 1.83346 1.69435 2.11466 1.92094 1.97662 2.09408 1.99046 2.19852 1.99751 2.16799 2.11760 2.03417 2.11839 2.13061 2.13606 2.06690 2.08022 1.94367 1.92836 1.93626 1.89401 1.86312 1.89639 2.08018 2.08842 2.11459 2.08550 2.10152 2.09616 1.12994 -2.02757 3.06867 -0.08884 -0.78580 2.33988 3.11659 -0.03906 -0.00705 3.12049 -3.11622 0.03243 0.00835 -3.12620 0.00064 3.13659 -3.12735 0.00860 1.13963 -3.03731 -0.93297 -2.01694 0.08931 2.19364 3.14013 -0.00311 -0.00856 3.13138 0.00388 3.14102 -3.13203 0.00511 3.13736 0.00020 -0.00257 -3.13973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.001024 0.000244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.191604e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 2 6 6 7 7 8 8 9 9 10 10 10 11 12 11 3 4 5 6 7 8 9 10 11 13 12 14 15 16 17 12 18 1.8124 1.8671 1.6063 1.6061 1.8867 1.4141 1.4056 1.4212 1.514 1.4066 1.0943 1.412 1.095 1.1046 1.1013 1.1046 1.4092 1.0936 -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 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 3 3 3 4 4 5 2 2 7 6 6 9 6 6 11 7 7 12 7 7 7 15 15 16 1 1 8 9 9 11 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 4 5 6 5 6 6 7 8 8 9 10 10 11 13 13 12 14 14 15 16 17 16 17 17 8 12 12 11 18 18 107.0452 105.0506 97.0759 121.157 110.0603 113.2541 119.9825 114.045 125.9655 114.4471 124.2204 121.3276 116.5518 121.3726 122.0743 122.3888 118.4235 119.187 111.3631 110.4836 110.9402 108.5208 106.7526 108.6535 119.1866 119.6591 121.1542 119.4908 120.4082 120.1005 -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 3 3 4 4 5 5 2 2 8 8 2 2 7 7 6 6 10 10 6 6 6 9 9 9 6 6 13 13 7 7 14 14 1 1 8 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 8 7 8 7 8 9 10 9 10 11 13 11 13 12 14 12 14 15 16 17 15 16 17 1 12 1 12 11 18 11 18 9 18 9 64.7257 -116.1816 175.8124 -5.0949 -45.038 134.0547 178.5724 -2.2274 -0.4038 178.7964 -178.5482 1.8524 0.4808 -179.1186 0.0355 179.7141 -179.1903 0.4883 65.2593 -174.062 -53.4963 -115.5931 5.0857 125.6513 179.9114 -0.1827 -0.4922 179.4137 0.2216 179.9674 -179.4545 0.2912 179.7615 0.015 -0.144 -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 0 202.59010319999993 AuxInfo=1/0/N:10,9,12,8,7,11,6,1,3,4,5,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18ClSFO1O1C3C3C3C3CC3C3HHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s7;s1s8;s9s11;s8;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.348477 0.000000 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0.50056 0.19147 0.51482 0.22645 0.49664 0.20846 0.51176 0.25338 0.50471 0.23318 0.51104 0.22172 -4.0528 -3.7565 -0.5746 5.5558 -91.5388 -80.5961 -87.2956 -0.4219 -1.6968 0.5149 -5.0620 5.8807 -0.8188 -0.4219 -1.6968 0.5149 -9.5135 -68.7574 -6.1125 -4.3278 -31.6775 -10.9082 6.2902 -11.1237 -5.6319 -0.1300 -2313.9057 -968.8018 -186.5966 127.1517 -54.0086 65.2879 -17.6967 -35.5753 -8.0838 -543.3020 -438.8776 -201.6071 2.0074 -16.1106 26.7181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.59010319999993 AuxInfo=1/0/N:10,9,12,8,7,11,6,1,3,4,5,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18ClSFO1O1C3C3C3C3CC3C3HHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s7;s1s8;s9s11;s8;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.538456 0.000000 6.425028 1.867085 0.000000 5.432121 1.606267 2.797193 0.000000 6.722587 1.606071 2.760944 2.798042 0.000000 4.072167 1.886653 2.813061 2.866795 2.920882 0.000000 4.679476 2.868015 3.311573 4.165274 3.396978 1.414072 0.000000 2.783833 2.774199 3.796346 3.021279 4.003586 1.405593 2.511957 0.000000 4.107158 4.152757 4.578378 5.246230 4.750901 2.383906 1.421244 2.832082 0.000000 6.193245 3.231496 3.249917 4.788698 3.190921 2.588366 1.513967 3.906841 2.559202 0.000000 1.812375 4.091892 4.930798 4.421173 5.188137 2.392051 2.867124 1.406632 2.436891 4.380956 0.000000 2.792486 4.648658 5.263882 5.367090 5.505536 2.764441 2.482650 2.452602 1.411988 3.868785 1.409156 0.000000 2.945301 2.855373 3.994495 2.487128 4.196546 2.185073 3.491892 1.094258 3.926056 4.773267 2.193336 3.454100 0.000000 4.960558 5.032239 5.279617 6.245606 5.434801 3.384195 2.168044 3.926966 1.094984 2.749519 3.425089 2.168098 5.020975 0.000000 6.688374 3.205259 3.587256 4.784308 2.637225 2.961659 2.175019 4.298065 3.265245 1.104626 4.902549 4.502270 5.062956 3.471845 0.000000 6.649541 4.324469 4.194486 5.864133 4.237299 3.477356 2.161451 4.671353 2.646461 1.101295 4.870300 4.056210 5.631029 2.376234 1.790502 0.000000 6.664754 3.069955 2.499178 4.601644 3.148977 2.882316 2.169665 4.229449 3.317862 1.104555 4.882427 4.532548 4.964629 3.568513 1.773023 1.791936 0.000000 2.922886 5.741945 6.305348 6.416359 6.568558 3.858038 3.468335 3.439911 2.180097 4.738793 2.174259 1.093597 4.356824 2.499539 5.388661 4.732386 5.440784 0.000000 1.1478398 0.4444705 0.3515095 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 4278 NPrTT= 21178 LenC2= 3877 LenP2D= 12889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.68D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1377.19235420860 -1377.15058808503 0.041766123569 -1377.55860479334 -0.408016708313 -1377.62339568498 -0.064790891641 -1377.70730796782 -0.083912282835 -1377.71244947918 -0.005141511360 -1377.71390952545 -0.001460046272 -1377.71414851416 -0.000238988707 -1377.71418317541 -0.000034661258 -1377.71418489453 -0.000001719119 -1377.71421774940 -0.000032854863 -1377.71421790111 -0.000000151713 -1377.71421782608 0.000000075027 -1377.71421792580 -0.000000099714 -1377.71421792940 -0.000000003604 -1377.71421792966 -0.000000000256 -1377.71421792969 -0.000000000032 -1377.71421792970 -0.000000000009 -1377.71421793 18 1.375099962184e+03 -5.129396244543e+03 1.439721863786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59448766e+00 -1.47792027e+00 -2.26069245e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 16 9 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.034238964 0.030669113 -0.000299419 -0.089200369 -0.037215370 0.000216009 0.043763237 -0.021350408 -0.134843173 -0.006198400 0.195519110 0.027397559 0.115351073 -0.108501955 0.114747903 -0.065503775 -0.016970336 -0.006412234 0.002536328 -0.013289872 0.000895609 0.008128156 0.015031347 0.000773338 0.005978345 -0.002515817 0.000732909 0.020149732 -0.017094333 0.006591837 0.017139567 -0.022204548 0.000219810 -0.009645115 0.002579447 -0.000918137 -0.000060017 -0.003353913 -0.000123368 0.001141894 -0.002291578 0.000030863 -0.004391501 0.000339511 -0.004678626 -0.005615556 -0.000846539 -0.001358647 0.001663120 0.001197186 -0.003015704 -0.000997756 0.000298954 0.000043471 0.195519110 0.046377365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1377.81572638726 -1377.81576377929 -0.000037392029 -1377.81575947663 0.000004302659 -1377.81576380773 -0.000004331097 -1377.81585529076 -0.000091483024 -1377.81585470288 0.000000587871 -1377.81585503685 -0.000000333964 -1377.81585546563 -0.000000428784 -1377.81585552356 -0.000000057932 -1377.81585552525 -0.000000001689 -1377.81585552562 -0.000000000367 -1377.81585552562 -0.000000000005 -1377.81585552567 -0.000000000042 -1377.81585553 13 1.373070265572e+03 -5.032757712189e+03 1.393213622546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 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 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 -100.734212 -88.348359 -24.266273 -18.819883 -18.818992 -10.008730 -10.002326 -9.981120 -9.972109 -9.963807 -9.960170 -9.921565 -9.213138 -7.938989 -7.039196 -7.025043 -7.024610 -5.958849 -5.957435 -5.956074 -1.067552 -1.006050 -0.937210 -0.857600 -0.810860 -0.752752 -0.738042 -0.680243 -0.648222 -0.599366 -0.573011 -0.505997 -0.488309 -0.475876 -0.469649 -0.442861 -0.441164 -0.415973 -0.414284 -0.389879 -0.379551 -0.367480 -0.365666 -0.335755 -0.330667 -0.323274 -0.315709 -0.300737 -0.293719 -0.290888 -0.286917 -0.280274 -0.255499 -0.163433 -0.117358 -0.089030 -0.075868 -0.048223 -0.014914 -0.006180 0.047610 0.082685 0.090533 0.109522 0.113399 0.129239 0.142900 0.152971 0.157430 0.202925 0.221084 0.230325 0.249160 0.250924 0.257085 0.292151 0.297974 0.315441 0.322529 0.324965 0.337775 0.343102 0.355005 0.367549 0.370000 0.385078 0.395838 0.416218 0.454167 0.469676 0.474164 0.495349 0.506657 0.528418 0.568639 0.574377 0.586683 0.597698 0.641362 0.644073 0.658710 0.678413 0.704066 0.728514 0.732093 0.752186 0.768428 0.795954 0.831925 0.846413 0.885977 0.898416 0.909804 0.963393 0.969582 0.976298 1.016457 1.058808 1.076961 1.117600 1.124571 1.164948 1.250772 1.269195 1.336884 1.379205 1.420473 1.731234 4.973414 5.025374 5.070788 5.845706 5.877402 5.879601 7.262632 8.786194 22.221532 22.473586 22.523937 22.595395 22.620293 22.632126 22.732616 41.378893 41.400077 52.844395 191.490995 217.688016 137.016865 121.098292 37.171873 29.117546 29.117907 15.956375 15.952518 15.955876 15.953482 15.954803 15.954894 15.955232 21.398211 18.407707 20.478811 20.497847 20.497971 17.469429 17.476698 17.477471 3.347965 3.181719 2.885633 1.724949 2.329262 1.822835 1.987155 2.344409 1.879580 1.608162 1.999508 1.787937 1.704235 1.811826 2.066603 2.141493 1.814467 1.799500 1.012358 1.316221 1.153506 1.510318 1.500356 2.863721 2.864650 2.323310 2.231106 2.344060 2.301100 2.004651 2.067063 2.158897 1.736769 3.529462 2.421951 1.564556 2.395729 2.860349 2.891516 2.953425 1.899541 1.329006 1.255869 1.339479 1.385635 1.338117 1.241965 1.006766 1.045303 1.197071 1.435165 1.336421 1.133964 1.403553 1.463913 1.473714 2.062665 2.155044 1.744736 2.027508 1.696498 1.576229 2.359276 1.629342 2.191740 1.860085 2.145863 2.434792 2.061010 2.301018 1.748378 2.515533 2.601740 2.722631 3.422670 2.085529 2.649628 2.511433 2.637992 2.593198 3.158681 2.724263 2.669849 2.532421 2.770234 2.846673 2.710601 2.779969 2.959209 3.039940 2.832078 3.404815 3.071755 3.091259 3.295925 3.101091 3.140007 2.866799 3.355985 2.864706 2.978922 2.999141 2.753569 2.752619 4.926653 3.048435 4.846912 5.686255 13.797114 13.874158 13.879747 16.516824 16.514817 16.576537 29.695864 34.863128 57.408408 57.408947 57.406835 57.402768 57.394593 57.389652 57.385029 105.855654 105.852764 135.457704 495.299877 561.930955 1.373070265572D+03 PT1801S 2018-03-30T17:10:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S F O O C C C C C C C H H H H H H 0.027543 1.250376 -0.323314 -0.524611 -0.525060 -0.333518 0.548747 -0.206941 -0.363240 -0.835790 -0.144110 -0.195896 0.307961 0.258728 0.294901 0.234864 0.262116 0.267242 0.00000 -10.00873 -10.00233 -9.98112 -9.97211 -9.96381 -9.96017 -9.92157 -9.21314 -7.93899 -7.03920 -7.02504 -7.02461 -5.95885 -5.95744 -5.95607 -1.06755 -1.00605 -0.93721 -0.85760 -0.81086 -0.75275 -0.73804 -0.68024 -0.64822 -0.59937 -0.57301 -0.50600 -0.48831 -0.47588 -0.46965 -0.44286 -0.44116 -0.41597 -0.41428 -0.38988 -0.37955 -0.36748 -0.36567 -0.33575 -0.33067 -0.32327 -0.31571 -0.30074 -0.29372 -0.29089 -0.28692 -0.28027 -0.25550 -0.16343 -0.11736 -0.08903 -0.07587 -0.04822 -0.01491 -0.00618 0.04761 0.08268 0.09053 0.10952 0.11340 0.12924 0.14290 0.15297 0.15743 0.20292 0.22108 0.23032 0.24916 0.25092 0.25709 0.29215 0.29797 0.31544 0.32253 0.32497 0.33777 0.34310 0.35501 0.36755 0.37000 0.38508 0.39584 0.41622 0.45417 0.46968 0.47416 0.49535 0.50666 0.52842 0.56864 0.57438 0.58668 0.59770 0.64136 0.64407 0.65871 0.67841 0.70407 0.72851 0.73209 0.75219 0.76843 0.79595 0.83192 0.84641 0.88598 0.89842 0.90980 0.96339 0.96958 0.97630 1.01646 1.05881 1.07696 1.11760 1.12457 1.16495 1.25077 1.26920 1.33688 1.37920 1.42047 1.73123 4.97341 5.02537 5.07079 5.84571 5.87740 5.87960 7.26263 8.78619 22.22153 22.47359 22.52394 22.59539 22.62029 22.63213 22.73262 41.37889 41.40008 52.84439 191.49100 217.68802 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 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 -100.73421 -88.34836 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0.30286 -0.27094 0.47110 -0.01594 -0.29426 0.84788 0.52471 -1.47724 3.21523 -0.87072 -0.24453 -0.63028 0.23967 0.10794 0.16837 0.32223 0.41149 0.34709 0.65509 -0.33678 0.15532 -0.44070 0.64331 0.54384 -0.50530 1.07183 0.81484 -0.33032 1.35140 0.84291 1.05912 -1.03651 0.66634 0.07875 -2.69352 1.36618 -1.20057 0.49320 3.05627 -0.16315 -0.23841 -0.00164 0.05248 -0.00426 -0.00038 -0.09883 0.02013 -0.06902 -0.27593 -0.06685 -0.13119 -0.11751 -0.05530 0.02030 0.01095 0.07102 0.00253 0.01030 0.01702 -0.01071 -0.05688 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74384 1.22400 0.97482 1.01003 1.09302 0.92626 1.79073 1.79398 1.80256 0.22808 0.22779 0.22769 0.77234 0.81401 0.91700 0.71767 0.77886 0.96987 0.74110 1.22729 0.97850 1.00449 1.17318 0.54982 1.79775 1.79653 1.79519 0.20876 0.20788 0.20961 0.71239 0.70745 0.66739 0.44202 0.27391 0.43569 1.13115 0.86132 1.02598 0.95744 1.36370 1.35563 1.12883 0.53704 0.53337 0.44781 1.13290 0.85878 0.99041 1.01102 1.24090 0.82328 1.18668 0.48656 0.27312 0.47066 1.13291 0.85881 0.98904 1.01555 1.11167 1.14485 0.99232 0.41974 0.43442 0.36823 1.17445 0.81376 0.74751 0.67686 0.76384 0.92999 0.87401 0.01032 -0.01726 0.26974 1.17443 0.81395 0.76353 0.37098 0.92649 0.89366 0.74671 -0.11547 -0.26646 0.17436 1.17435 0.81400 0.75373 0.54611 0.88962 0.97049 0.76483 -0.08351 0.19203 0.20186 1.17441 0.81405 0.75762 0.54484 0.89915 0.94528 0.76198 0.01580 0.21103 0.23943 1.17415 0.81432 0.72103 0.73798 0.90352 0.89412 0.95095 0.17640 0.18448 0.23262 1.17448 0.81400 0.74914 0.65439 0.83919 0.87405 0.82826 -0.04042 -0.03816 0.24763 1.17441 0.81407 0.75904 0.51654 0.95867 0.89820 0.75014 0.15895 -0.05335 0.21341 0.50018 0.17989 0.51244 0.23253 0.50171 0.22400 0.51053 0.26136 0.50158 0.22341 0.50933 0.22270 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S F O O C C C C C C C H H H H H H -0.012574 1.071062 -0.342284 -0.474309 -0.467534 -0.243202 0.517801 -0.223510 -0.363599 -0.789565 -0.102541 -0.190069 0.319935 0.255025 0.274291 0.228104 0.275008 0.267962 0.00000 -1.71324557e+00 -1.53862487e+00 9.65761950e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3546 -3.9108 0.2455 5.8581 -93.5118 -79.6834 -89.2498 -0.0171 0.0896 0.9184 -6.0301 7.7982 -1.7681 -0.0171 0.0896 0.9184 -12.3522 -76.0963 -7.1369 -3.7759 -36.1470 -8.1514 3.0993 -12.4863 -4.8375 -0.2869 -2495.5401 -1031.1205 -226.2051 135.9072 -38.2735 72.2077 -14.7576 -23.1811 -17.1414 -580.3645 -484.7186 -217.7895 -2.4239 -8.2916 29.8075 0 -1377.8158555 5.151E-9 8.398E-6 -4.4832535,5.7978033,-1.3145497,-0.0126929,0.0665813,0.6827969 C01 [X(C7H6Cl1F1O2S1)] -1.7132456 -1.5386249 0.0965762 @ 0.000003160 -0.000008382 -0.000007072 -0.000023746 0.000025431 0.000003763 0.000005590 0.000006285 -0.000008035 -0.000000967 -0.000014067 -0.000014790 0.000005598 -0.000010505 0.000009933 0.000002545 -0.000014335 -0.000004855 0.000002464 0.000003369 0.000006042 0.000000121 0.000009627 0.000001369 0.000001136 -0.000006370 0.000002047 -0.000012921 0.000009523 -0.000008536 0.000006352 -0.000014650 -0.000004287 -0.000006680 0.000007786 -0.000001013 -0.000004173 -0.000000217 -0.000006036 0.000002866 0.000001107 0.000003938 0.000008555 0.000002174 0.000005646 0.000005995 -0.000000476 0.000008871 0.000001637 0.000006995 0.000012118 0.000002469 -0.000003296 0.000000898 202.59010319999993 AuxInfo=1/0/N:10,9,12,8,7,11,6,1,3,4,5,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18ClSFO1O1C3C3C3C3CC3C3HHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s7;s1s8;s9s11;s8;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000283033 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H6ClFO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.59010319999993 0 1 AuxInfo=1/0/N:10,9,12,8,7,11,6,1,3,4,5,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18ClSFO1O1C3C3C3C3CC3C3HHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s7;s1s8;s9s11;s8;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19081.inp" -scrdir="/scratch/" chk=000283033-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 000283033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 32 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 15.9949146 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 3 0 1 0 0 0 0 0 0 0 0 0 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 (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| 0.000110 0.000044 0.012681 0.004254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.990865e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 888.6580356463 148 336 148 53 53 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.59010319999993 AuxInfo=1/0/N:10,9,12,8,7,11,6,1,3,4,5,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18ClSFO1O1C3C3C3C3CC3C3HHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s7;s1s8;s9s11;s8;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.538456 0.000000 6.425027 1.867085 0.000000 5.432121 1.606268 2.797193 0.000000 6.722586 1.606070 2.760943 2.798041 0.000000 4.072167 1.886654 2.813061 2.866795 2.920881 0.000000 4.679475 2.868015 3.311573 4.165273 3.396978 1.414072 0.000000 2.783832 2.774199 3.796346 3.021278 4.003585 1.405593 2.511957 0.000000 4.107157 4.152757 4.578378 5.246229 4.750901 2.383907 1.421244 2.832083 0.000000 6.193244 3.231496 3.249916 4.788697 3.190920 2.588366 1.513967 3.906841 2.559203 0.000000 1.812375 4.091893 4.930798 4.421173 5.188137 2.392051 2.867124 1.406633 2.436891 4.380956 0.000000 2.792486 4.648658 5.263882 5.367089 5.505536 2.764441 2.482650 2.452602 1.411988 3.868785 1.409156 0.000000 2.945301 2.855374 3.994496 2.487128 4.196545 2.185074 3.491892 1.094258 3.926056 4.773267 2.193336 3.454100 0.000000 4.960559 5.032239 5.279616 6.245606 5.434801 3.384195 2.168044 3.926966 1.094984 2.749519 3.425089 2.168099 5.020975 0.000000 6.688374 3.205259 3.587256 4.784308 2.637226 2.961659 2.175020 4.298066 3.265245 1.104626 4.902550 4.502270 5.062957 3.471845 0.000000 6.649541 4.324469 4.194487 5.864133 4.237299 3.477356 2.161452 4.671353 2.646461 1.101296 4.870300 4.056210 5.631030 2.376233 1.790503 0.000000 6.664753 3.069954 2.499177 4.601643 3.148976 2.882316 2.169664 4.229449 3.317862 1.104554 4.882426 4.532547 4.964628 3.568513 1.773024 1.791936 0.000000 2.922887 5.741945 6.305348 6.416359 6.568558 3.858038 3.468335 3.439912 2.180097 4.738794 2.174259 1.093597 4.356824 2.499539 5.388661 4.732386 5.440784 0.000000 C7H6ClFO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.59010319999993 AuxInfo=1/0/N:10,9,12,8,7,11,6,1,3,4,5,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18ClSFO1O1C3C3C3C3CC3C3HHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s7;s1s8;s9s11;s8;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;; 1.1478401 0.4444705 0.3515095 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= 4278 NPrTT= 21178 LenC2= 3877 LenP2D= 12889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.68D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1377.24422028129 -1376.89065975690 0.353560524387 -1377.01040499814 -0.119745241236 -1376.93421338237 0.076191615771 -1377.63409642783 -0.699883045460 -1377.62000217145 0.014094256383 -1377.81361436082 -0.193612189378 -1377.81227210901 0.001342251818 -1377.81553337124 -0.003261262234 -1377.81570127981 -0.000167908569 -1377.81572770453 -0.000026424718 -1377.81573047186 -0.000002767338 -1377.81592114864 -0.000190676773 -1377.81592100950 0.000000139143 -1377.81592109698 -0.000000087484 -1377.81592127580 -0.000000178817 -1377.81592138723 -0.000000111437 -1377.81592139411 -0.000000006881 -1377.81592139448 -0.000000000368 -1377.81592139462 -0.000000000141 -1377.81592139463 -0.000000000003 -1377.81592139463 -0.000000000007 -1377.81592139 22 1.373069991192e+03 -5.032757564688e+03 1.393213616456e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 939524096 MDV= 878645932 LenX= 878645932 LenY= 878623587 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= 11026 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451364. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.83D-15 1.75D-09 XBig12= 3.57D+02 8.96D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.83D-15 1.75D-09 XBig12= 1.96D+02 2.85D+00. 54 vectors produced by pass 2 Test12= 8.83D-15 1.75D-09 XBig12= 1.20D+00 2.29D-01. 54 vectors produced by pass 3 Test12= 8.83D-15 1.75D-09 XBig12= 1.76D-03 5.64D-03. 48 vectors produced by pass 4 Test12= 8.83D-15 1.75D-09 XBig12= 5.35D-07 7.06D-05. 10 vectors produced by pass 5 Test12= 8.83D-15 1.75D-09 XBig12= 7.75D-11 7.84D-07. 3 vectors produced by pass 6 Test12= 8.83D-15 1.75D-09 XBig12= 1.04D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 277 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.585 7.579 127.071 -4.812 -0.245 62.461 310.575 41.320 305.492 -22.740 -8.057 149.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT606.200S 2018-03-30T17:12:50.000+02:00 -100.73420 -88.34837 -24.26627 -18.81989 -18.81900 -10.00873 -10.00233 -9.98112 -9.97212 -9.96381 -9.96017 -9.92157 -9.21313 -7.93900 -7.03919 -7.02503 -7.02460 -5.95886 -5.95745 -5.95608 -1.06755 -1.00605 -0.93721 -0.85760 -0.81086 -0.75275 -0.73804 -0.68024 -0.64822 -0.59937 -0.57301 -0.50600 -0.48831 -0.47588 -0.46965 -0.44286 -0.44116 -0.41597 -0.41428 -0.38988 -0.37955 -0.36748 -0.36566 -0.33575 -0.33066 -0.32328 -0.31571 -0.30074 -0.29372 -0.29089 -0.28692 -0.28028 -0.25550 -0.16343 -0.11736 -0.08903 -0.07587 -0.04823 -0.01491 -0.00620 0.04761 0.08269 0.09054 0.10952 0.11340 0.12923 0.14290 0.15296 0.15741 0.20288 0.22112 0.23033 0.24914 0.25097 0.25711 0.29211 0.29797 0.31544 0.32252 0.32495 0.33775 0.34312 0.35501 0.36753 0.37001 0.38508 0.39585 0.41621 0.45417 0.46969 0.47419 0.49536 0.50665 0.52839 0.56864 0.57435 0.58667 0.59771 0.64139 0.64406 0.65871 0.67840 0.70407 0.72851 0.73210 0.75218 0.76843 0.79597 0.83192 0.84642 0.88598 0.89842 0.90980 0.96342 0.96956 0.97628 1.01644 1.05881 1.07695 1.11760 1.12457 1.16495 1.25078 1.26920 1.33688 1.37920 1.42047 1.73123 4.97342 5.02539 5.07079 5.84565 5.87737 5.87959 7.26261 8.78619 22.22153 22.47359 22.52394 22.59540 22.62029 22.63213 22.73262 41.37889 41.40007 52.84440 191.49098 217.68802 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S F O O C C C C C C C H H H H H H -0.012554 1.070905 -0.342262 -0.474269 -0.467490 -0.243400 0.517801 -0.223379 -0.363656 -0.789537 -0.102502 -0.189995 0.319939 0.255038 0.274300 0.228093 0.275024 0.267944 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S F O O C C C C C C C -0.012554 1.070905 -0.342262 -0.474269 -0.467490 -0.243400 0.517801 0.096561 -0.108618 -0.012120 -0.102502 0.077950 0.00000 -1.48457523e+00 1.75326807e+00 -1.83622904e-01 1.57584988e+02 7.57851323e+00 1.27071241e+02 -4.81193654e+00 -2.45314869e-01 6.24614100e+01 -10.1585 0.0009 0.0016 0.0033 7.1916 9.0183 47.4303 96.3811 100.2186 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 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 47.3371 96.3386 100.2140 126.7984 133.8659 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