Gaussian 09 GINC-KIMIK2074 CBGUSER 000257873 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 287.0539999999998 0 1 AuxInfo=1/0/N:12,13,16,17,15,11,10,9,19,14,7,6,8,18,2,1,3,4,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:27ClClO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s3s6;s8;s6;s7;s9;s9;s1s10;s11s14;s12;s13;s4s5s7;s2s16s17;s10;s11;s12;s13;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12209.inp" -scrdir="/scratch/" chk=000257873.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257873 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 14 19 8 18 27 18 7 8 10 11 18 9 12 13 14 20 15 21 16 22 17 23 15 24 19 25 19 26 1.7196 1.7247 1.2082 1.3792 0.9976 1.2094 1.4056 1.5171 1.3983 1.4066 1.4813 1.4895 1.4035 1.4055 1.3977 1.0929 1.395 1.0965 1.3959 1.0916 1.3968 1.0953 1.398 1.0914 1.3984 1.0899 1.3964 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 18 7 7 8 6 6 11 3 3 6 8 8 12 6 6 14 7 7 15 9 9 16 9 9 17 1 1 10 11 11 14 12 12 19 13 13 19 4 4 5 2 2 16 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 27 8 10 10 11 18 18 6 9 9 12 13 13 14 20 20 15 21 21 16 22 22 17 23 23 10 15 15 14 24 24 19 25 25 19 26 26 5 7 7 16 17 17 111.9617 122.1154 120.1527 117.7216 119.888 120.3348 119.7754 120.2944 123.4663 116.2125 121.8843 117.9361 120.1794 118.8349 120.6439 120.5144 120.4195 119.3959 120.1846 120.1252 120.4161 119.4581 120.2115 119.3792 120.4088 118.9243 119.068 122.0076 118.6962 120.6582 120.6449 118.6752 120.7349 120.5897 118.5459 120.6664 120.7876 119.1435 111.1132 129.7426 118.7895 118.9493 122.2612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 27 27 8 8 10 10 7 7 10 10 7 7 8 8 6 6 18 18 6 6 11 11 3 3 6 6 8 8 13 13 8 8 12 12 6 6 20 20 7 7 21 21 9 9 22 22 9 9 23 23 1 1 10 10 12 12 25 25 13 13 26 26 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 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= 9591 NPrTT= 48626 LenC2= 8272 LenP2D= 26850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.41D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00699 0.01164 0.01591 0.01682 0.01774 0.01963 0.02008 0.02061 0.02074 0.02085 0.02092 0.02110 0.02115 0.02117 0.02121 0.02122 0.02127 0.02134 0.02137 0.02188 0.03118 0.04170 0.05629 0.15018 0.15845 0.15958 0.15999 0.16000 0.16005 0.16038 0.16135 0.18479 0.20666 0.22040 0.22565 0.23236 0.23868 0.24422 0.24868 0.24951 0.25001 0.25008 0.25073 0.25443 0.26573 0.28743 0.30046 0.31552 0.33376 0.34048 0.34159 0.34250 0.34480 0.34648 0.34677 0.34768 0.34828 0.35662 0.41566 0.41693 0.41858 0.42855 0.44708 0.45315 0.45386 0.45786 0.45983 0.46271 0.46497 0.46825 0.48455 0.49629 0.91449 0.97588 RFO step: Lambda=-3.26282057D-08. 1 2 0.00034590 0.00000005 0.00000012 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.43118 3.43833 2.39117 2.65046 1.87956 2.37086 2.69571 2.88102 2.67285 2.68306 2.80938 2.82542 2.68237 2.68488 2.65999 2.06639 2.66000 2.06531 2.66557 2.06984 2.65823 2.06832 2.66403 2.06598 2.66256 2.06655 2.66747 2.06654 1.89964 2.16867 2.08162 2.03240 2.09235 2.08811 2.10115 2.07017 2.12777 2.08070 2.13388 2.06627 2.08270 2.08625 2.09309 2.10384 2.11002 2.07382 2.09928 2.10509 2.10004 2.07799 2.10722 2.06793 2.10802 2.07510 2.07766 2.13042 2.06537 2.11229 2.10545 2.07043 2.11163 2.10112 2.06989 2.11251 2.10078 2.12330 1.96504 2.19476 2.07551 2.07667 2.13100 -0.01335 3.11560 -3.12766 -0.04607 -0.02149 3.06010 1.97276 -1.26928 -1.13432 1.90682 0.02700 -3.10998 3.13589 -0.00108 0.00053 3.13042 -3.08061 0.04928 3.05423 -0.10061 -0.14767 2.98067 2.89785 -0.21576 -0.13984 3.02973 -3.11624 0.01259 -0.00288 3.12595 3.12253 -0.02485 0.00807 -3.13931 3.13122 -0.01199 -0.01502 3.12495 0.01455 -3.14083 -3.11517 0.01263 -0.00440 3.13550 -3.13339 0.00651 -0.00576 3.13267 -3.14143 -0.00301 3.13105 0.00319 -0.00892 -3.13678 -3.13645 0.00683 0.00683 -3.13307 3.14149 -0.00179 0.00305 -3.14023 0.00003 0.00005 -0.00008 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00019 -0.00005 -0.00001 0.00001 0.00006 0.00005 -0.00008 -0.00005 -0.00002 -0.00009 0.00005 -0.00004 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00006 -0.00002 -0.00005 -0.00002 -0.00003 -0.00002 -0.00006 -0.00018 0.00001 0.00017 -0.00001 0.00004 -0.00003 0.00011 -0.00001 -0.00011 0.00000 -0.00002 0.00002 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00004 0.00001 -0.00001 -0.00001 -0.00006 -0.00002 0.00008 -0.00006 0.00002 0.00004 -0.00005 -0.00001 0.00006 -0.00006 0.00003 0.00003 -0.00010 0.00007 0.00003 -0.00004 -0.00005 0.00009 0.00013 -0.00003 -0.00012 -0.00004 -0.00002 0.00007 -0.00019 -0.00023 -0.00028 -0.00033 0.00000 -0.00002 0.00009 0.00007 0.00001 0.00000 -0.00008 -0.00008 0.00049 0.00032 0.00058 0.00041 -0.00029 -0.00028 -0.00025 -0.00024 0.00007 0.00014 0.00006 0.00014 -0.00005 -0.00005 -0.00005 -0.00004 0.00001 0.00002 0.00004 0.00005 0.00002 0.00005 0.00002 0.00005 -0.00002 -0.00001 -0.00009 -0.00009 -0.00001 -0.00005 -0.00001 -0.00005 -0.00002 -0.00005 -0.00003 -0.00006 -0.00005 -0.00004 -0.00006 -0.00004 0.00006 0.00005 0.00010 0.00009 0.00003 0.00008 -0.00005 -0.00004 -0.00002 -0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00005 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00005 0.00000 0.00004 -0.00003 -0.00002 0.00004 -0.00005 0.00001 0.00003 -0.00003 0.00001 0.00002 0.00005 -0.00003 -0.00001 -0.00003 -0.00003 0.00007 -0.00010 0.00006 0.00006 -0.00004 -0.00001 -0.00012 0.00018 0.00021 0.00026 0.00029 0.00000 0.00003 -0.00007 -0.00004 0.00000 0.00000 0.00010 0.00011 -0.00022 -0.00006 -0.00032 -0.00016 0.00006 0.00006 0.00003 0.00003 -0.00002 -0.00015 -0.00002 -0.00015 0.00004 0.00002 0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00011 0.00012 -0.00002 0.00003 0.00000 0.00005 -0.00004 -0.00001 -0.00004 -0.00001 0.00007 0.00004 0.00006 0.00003 -0.00005 -0.00002 -0.00010 -0.00007 0.00016 0.00026 -0.00010 -0.00005 -0.00001 0.00004 0.00006 -0.00004 -0.00006 -0.00002 -0.00009 0.00008 -0.00004 -0.00001 0.00001 -0.00001 0.00005 0.00001 0.00006 -0.00001 0.00001 0.00001 -0.00008 -0.00002 -0.00007 -0.00002 -0.00003 -0.00002 -0.00005 -0.00018 -0.00001 0.00019 0.00001 0.00004 -0.00005 0.00012 -0.00002 -0.00010 0.00002 -0.00007 0.00005 -0.00005 0.00005 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00011 -0.00002 0.00012 -0.00009 0.00000 0.00009 -0.00010 0.00000 0.00009 -0.00009 0.00004 0.00005 -0.00006 0.00004 0.00002 -0.00007 -0.00009 0.00016 0.00004 0.00003 -0.00006 -0.00008 -0.00003 -0.00005 0.00000 -0.00002 -0.00003 -0.00004 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 0.00027 0.00026 0.00025 0.00024 -0.00023 -0.00022 -0.00022 -0.00022 0.00005 -0.00001 0.00004 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00004 0.00005 0.00003 0.00004 0.00004 0.00005 0.00004 0.00005 -0.00004 -0.00002 0.00002 0.00004 -0.00003 -0.00002 -0.00001 0.00000 -0.00006 -0.00007 -0.00007 -0.00007 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00002 3.43134 3.43859 2.39107 2.65041 1.87956 2.37091 2.69577 2.88098 2.67278 2.68304 2.80929 2.82550 2.68233 2.68487 2.66000 2.06638 2.66006 2.06531 2.66563 2.06983 2.65824 2.06832 2.66395 2.06596 2.66249 2.06653 2.66744 2.06652 1.89959 2.16848 2.08161 2.03259 2.09237 2.08815 2.10110 2.07029 2.12774 2.08059 2.13389 2.06620 2.08275 2.08619 2.09314 2.10384 2.11003 2.07384 2.09925 2.10508 2.10008 2.07795 2.10721 2.06792 2.10804 2.07499 2.07765 2.13055 2.06528 2.11229 2.10553 2.07033 2.11164 2.10121 2.06980 2.11254 2.10084 2.12325 1.96508 2.19478 2.07544 2.07659 2.13116 -0.01331 3.11563 -3.12772 -0.04615 -0.02152 3.06005 1.97276 -1.26930 -1.13435 1.90678 0.02701 -3.10996 3.13592 -0.00105 0.00053 3.13042 -3.08059 0.04930 3.05451 -0.10035 -0.14741 2.98091 2.89762 -0.21599 -0.14007 3.02951 -3.11619 0.01259 -0.00284 3.12594 3.12251 -0.02488 0.00806 -3.13933 3.13126 -0.01195 -0.01499 3.12500 0.01460 -3.14078 -3.11513 0.01268 -0.00444 3.13548 -3.13337 0.00654 -0.00579 3.13265 -3.14144 -0.00301 3.13099 0.00312 -0.00899 -3.13686 -3.13642 0.00683 0.00684 -3.13309 3.14151 -0.00175 0.00305 -3.14021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000012 0.001345 0.000346 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.538014e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 14 19 8 18 27 18 7 8 10 11 18 9 12 13 14 20 15 21 16 22 17 23 15 24 19 25 19 26 1.8157 1.8195 1.2654 1.4026 0.9946 1.2546 1.4265 1.5246 1.4144 1.4198 1.4867 1.4951 1.4195 1.4208 1.4076 1.0935 1.4076 1.0929 1.4106 1.0953 1.4067 1.0945 1.4097 1.0933 1.409 1.0936 1.4116 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 18 7 7 8 6 6 11 3 3 6 8 8 12 6 6 14 7 7 15 9 9 16 9 9 17 1 1 10 11 11 14 12 12 19 13 13 19 4 4 5 2 2 16 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 27 8 10 10 11 18 18 6 9 9 12 13 13 14 20 20 15 21 21 16 22 22 17 23 23 10 15 15 14 24 24 19 25 25 19 26 26 5 7 7 16 17 17 108.8415 124.2555 119.2679 116.4477 119.8831 119.6398 120.387 118.6118 121.9121 119.2151 122.2621 118.3887 119.3301 119.5332 119.9253 120.541 120.8954 118.8213 120.2799 120.6127 120.3235 119.0599 120.7348 118.4837 120.7806 118.8943 119.0414 122.0642 118.3368 121.0251 120.6333 118.6268 120.9878 120.3854 118.5961 121.0377 120.3659 121.6564 112.5886 125.7506 118.9181 118.9845 122.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 27 27 8 8 10 10 7 7 10 10 7 7 8 8 6 6 18 18 6 6 11 11 3 3 6 6 8 8 13 13 8 8 12 12 6 6 20 20 7 7 21 21 9 9 22 22 9 9 23 23 1 1 10 10 12 12 25 25 13 13 26 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 18 18 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 18 18 18 18 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 19 19 19 5 7 11 18 11 18 3 9 3 9 14 20 14 20 15 21 15 21 4 5 4 5 12 13 12 13 16 22 16 22 17 23 17 23 1 15 1 15 14 24 14 24 19 25 19 25 19 26 19 26 11 24 11 24 2 17 2 17 2 16 2 -0.7649 178.511 -179.2017 -2.6396 -1.2313 175.3309 113.031 -72.7244 -64.9916 109.253 1.5469 -178.1885 179.6734 -0.062 0.0301 179.3597 -176.506 2.8236 174.9947 -5.7647 -8.4607 170.7798 166.0347 -12.3624 -8.0125 173.5905 -178.5473 0.7215 -0.1649 179.104 178.9075 -1.424 0.4623 -179.8692 179.4056 -0.687 -0.8606 179.0467 0.8338 -179.9562 -178.4861 0.7239 -0.2519 179.6508 -179.5299 0.3728 -0.3299 179.4886 -179.9907 -0.1723 179.3961 0.1828 -0.5111 -179.7244 -179.7052 0.3914 0.3914 -179.512 179.9944 -0.1023 0.1746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.0539999999998 AuxInfo=1/0/N:12,13,16,17,15,11,10,9,19,14,7,6,8,18,2,1,3,4,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:27ClClO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s3s6;s8;s6;s7;s9;s9;s1s10;s11s14;s12;s13;s4s5s7;s2s16s17;s10;s11;s12;s13;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.608190 0.000000 5.693664 6.704640 0.000000 6.597621 7.894339 4.958581 0.000000 6.819773 6.385711 3.292142 2.233670 0.000000 3.985562 6.822403 2.368685 3.670760 2.977927 0.000000 4.498031 7.276358 3.348832 2.359728 2.438746 1.405627 0.000000 5.180189 5.984852 1.208187 4.327692 2.787897 1.517131 2.558297 0.000000 6.008687 4.496017 2.379726 4.772166 3.050801 2.552762 3.356524 1.489503 0.000000 2.689858 7.511429 3.132578 4.787982 4.371617 1.398308 2.430148 2.496120 3.444364 0.000000 3.982891 8.326682 4.589618 2.677434 3.653207 2.434042 1.406551 3.841552 4.628242 2.808919 0.000000 5.754966 3.986177 3.607027 5.066558 3.801019 2.949518 3.625904 2.529223 1.403522 3.541822 4.635400 0.000000 7.366916 3.986084 2.863894 5.461601 3.406465 3.801849 4.473751 2.481073 1.405529 4.766791 5.824764 2.434906 0.000000 1.719557 8.516202 4.420555 4.922842 5.121367 2.407083 2.778478 3.782744 4.674114 1.397710 2.402754 4.552598 6.034649 0.000000 2.692057 8.901986 5.035147 4.071835 4.857739 2.813359 2.431325 4.329812 5.178950 2.445272 1.394990 5.036427 6.501092 1.397998 0.000000 6.939486 2.693135 4.780565 5.968131 4.678604 4.331216 4.871369 3.803724 2.425889 4.898195 5.830774 1.395886 2.810697 5.836697 6.265693 0.000000 8.333831 2.693685 4.247577 6.304994 4.359423 4.954943 5.533616 3.773616 2.429455 5.851950 6.818058 2.813950 1.396777 7.060881 7.499476 2.447507 0.000000 5.979314 6.998723 3.623555 1.379197 1.209351 2.504653 1.481312 2.960371 3.465896 3.787568 2.498410 3.937475 4.204128 4.259758 3.782534 4.964267 5.176720 0.000000 8.124030 1.724655 5.009586 6.509538 4.890962 5.139775 5.673192 4.260255 2.771366 5.878929 6.796207 2.403617 2.401077 6.951579 7.373969 1.398409 1.396435 5.479275 0.000000 2.840858 7.483618 3.120459 5.777421 5.070978 2.169681 3.424864 2.691388 3.541810 1.092888 3.901627 3.673209 4.774750 2.167770 3.432090 4.958932 5.829502 4.672105 5.879226 0.000000 4.856513 8.863838 5.445081 2.288897 3.908924 3.423931 2.166736 4.722331 5.418629 3.905352 1.096503 5.405549 6.517292 3.402707 2.164821 6.491610 7.445251 2.700672 7.411270 4.998054 0.000000 4.827158 4.846710 3.916345 4.947038 4.116889 2.612143 3.261773 2.761924 2.170867 2.898448 4.007377 1.091568 3.426367 3.701358 4.202318 2.153764 3.905516 3.923108 3.394142 3.133755 4.829049 0.000000 7.790014 4.861048 2.584213 5.631328 3.434176 4.113042 4.763781 2.665315 2.164630 5.132056 6.163081 3.422435 1.095282 6.434263 6.891155 3.905869 2.167801 4.372381 3.401604 5.120569 6.832116 4.325037 0.000000 2.846193 9.809618 6.104311 4.703406 5.799224 3.904733 3.424245 5.421000 6.242431 3.431627 2.165613 6.008322 7.571752 2.168185 1.091413 7.175589 8.533677 4.662520 8.337160 4.328731 2.502842 5.111271 7.976624 0.000000 7.087383 2.842036 5.732225 6.498764 5.495283 4.978946 5.435613 4.691948 3.418614 5.372875 6.199674 2.165952 3.900504 6.129802 6.521237 1.089878 3.431020 5.630106 2.166695 5.446003 6.814172 2.489744 4.995714 7.326976 0.000000 9.373139 2.847486 4.932701 7.034166 5.005458 5.916162 6.456374 4.646742 3.421951 6.853546 7.775700 3.904278 2.166450 8.090483 8.514977 3.433152 1.090378 5.954641 2.167419 6.800835 8.358613 4.995834 2.507316 9.557656 4.327198 0.000000 7.581557 7.960043 5.427600 0.997595 2.344933 4.461612 3.247729 4.878553 5.185162 5.669698 3.674957 5.556095 5.647234 5.895401 5.069390 6.314942 6.391241 1.981542 6.677553 6.613906 3.229057 5.591474 5.739204 5.683483 6.879746 6.998353 0.000000 0.4792676 0.1690842 0.1476270 -10.04995 -10.00251 -9.98782 -9.97498 -9.95001 -9.94802 -9.94024 -9.93911 -9.93829 -9.92948 -9.92797 -9.92706 -9.92623 -9.92406 -9.20849 -9.19767 -7.03376 -7.02290 -7.02057 -7.01960 -7.00974 -7.00888 -1.04780 -0.99619 -0.95866 -0.85604 -0.84241 -0.80652 -0.78733 -0.73007 -0.71551 -0.70514 -0.69254 -0.62846 -0.60105 -0.58102 -0.57793 -0.55882 -0.52178 -0.50499 -0.47696 -0.45998 -0.44779 -0.44357 -0.43170 -0.42723 -0.42407 -0.41554 -0.41154 -0.40091 -0.39019 -0.38013 -0.37908 -0.37026 -0.36224 -0.35247 -0.34698 -0.34446 -0.32872 -0.31795 -0.30504 -0.29141 -0.28956 -0.28075 -0.26406 -0.25288 -0.24984 -0.24500 -0.22996 -0.21670 -0.10363 -0.09519 -0.07161 -0.05614 -0.01646 -0.01038 0.00637 0.01463 0.03010 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22.55730 22.57087 22.59011 22.65269 22.67100 22.69212 22.69743 22.77555 22.78253 41.46165 41.54035 41.56217 217.75373 217.76691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72731 -100.71652 -18.81593 -18.77782 -18.76912 -10.04995 -10.00251 -9.98782 -9.97498 -9.95001 -9.94802 -9.94024 -9.93911 -9.93829 -9.92948 -9.92797 -9.92706 -9.92623 -9.92406 -9.20849 -9.19767 -7.03376 -7.02290 -7.02057 -7.01960 -7.00974 -7.00888 -1.04780 -0.99619 -0.95866 -0.85604 -0.84241 -0.80652 -0.78733 -0.73007 -0.71551 -0.70514 -0.69254 -0.62846 -0.60105 -0.58102 -0.57793 -0.55882 -0.52178 -0.50499 -0.47696 -0.45998 -0.44779 -0.44357 -0.43170 -0.42723 -0.42407 -0.41554 -0.41154 -0.40091 -0.39019 -0.38013 -0.37908 -0.37026 -0.36224 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74382 1.22404 0.97447 1.00973 1.09014 0.92406 1.79851 1.78768 1.80268 0.22729 0.22793 0.22720 0.87384 0.73850 0.92406 0.84579 0.61352 0.94880 0.74381 1.22405 0.97436 1.00995 1.08806 0.92494 1.78772 1.80238 1.79884 0.22794 0.22739 0.22731 0.73890 0.91840 0.87732 0.61579 0.95305 0.85805 1.13247 0.85917 0.97697 0.84919 1.34994 0.95817 1.09052 0.41727 0.32577 0.18327 1.13229 0.85946 0.94713 0.88215 1.22824 1.02424 1.21681 0.45482 0.25135 0.45306 1.13244 0.85919 0.97157 0.84882 1.06636 1.25531 1.08934 0.23378 0.40616 0.34508 1.17434 0.81369 0.75854 0.42459 0.88303 0.90982 0.81865 -0.01561 -0.08947 0.04171 1.17427 0.81383 0.74993 0.46734 0.89518 0.88446 0.86111 -0.02962 0.02752 0.08975 1.17450 0.81363 0.78988 0.37531 0.94016 0.69347 0.87994 0.10075 0.19309 0.07519 1.17432 0.81386 0.75706 0.41289 0.90628 0.82929 0.89124 -0.08032 0.08662 -0.16048 1.17432 0.81397 0.74940 0.52967 0.86844 0.93032 0.84326 0.04963 0.17270 0.20200 1.17439 0.81393 0.75564 0.56940 0.86803 0.93351 0.81212 0.09373 0.09040 0.19523 1.17437 0.81394 0.75454 0.55881 0.93977 0.80627 0.87837 0.11958 0.20273 0.09076 1.17439 0.81397 0.75739 0.54877 0.90955 0.79839 0.90515 0.03596 0.19554 0.19750 1.17440 0.81391 0.75691 0.61791 0.88673 0.82760 0.87668 0.06885 -0.02157 0.16584 1.17434 0.81404 0.75115 0.53151 0.90463 0.89644 0.83346 0.17864 -0.03199 0.15591 1.17434 0.81405 0.75176 0.50962 0.90400 0.82310 0.90738 -0.05295 0.19598 0.18936 1.17435 0.81404 0.75179 0.52432 0.94610 0.81486 0.87218 0.14147 0.16960 0.00731 1.17452 0.81372 0.80528 0.20546 0.83701 0.88400 0.76690 0.13237 0.14385 0.13490 1.17441 0.81393 0.75790 0.61489 0.83024 0.86170 0.89738 -0.03206 0.18348 0.05294 0.51047 0.20454 0.50791 0.20154 0.51595 0.23076 0.51017 0.21624 0.51192 0.22391 0.51345 0.22790 0.51302 0.22602 0.46740 0.14175 -1.3347 0.5460 -3.0637 3.3862 -120.0641 -114.0807 -126.3550 -2.0727 7.4575 -2.5164 0.1025 6.0859 -6.1884 -2.0727 7.4575 -2.5164 -67.1999 132.7130 14.9731 -18.1562 49.7978 20.3092 -8.2126 26.0268 -0.0080 10.5202 -6433.7773 -1646.0370 -961.0476 -181.7420 336.0096 -305.7199 -111.9825 150.3096 -15.8659 -1428.8615 -1184.6972 -436.0442 18.5543 42.5557 -77.4693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.0539999999998 AuxInfo=1/0/N:12,13,16,17,15,11,10,9,19,14,7,6,8,18,2,1,3,4,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:27ClClO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s3s6;s8;s6;s7;s9;s9;s1s10;s11s14;s12;s13;s4s5s7;s2s16s17;s10;s11;s12;s13;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.119183 0.000000 5.646763 6.848135 0.000000 6.777052 7.864493 5.236011 0.000000 6.907602 6.475594 3.424778 2.321261 0.000000 4.104526 7.025676 2.402714 3.724343 2.935709 0.000000 4.621624 7.438967 3.500598 2.403996 2.442067 1.426506 0.000000 5.271490 6.122251 1.265352 4.409999 2.767220 1.524572 2.609132 0.000000 6.237945 4.627956 2.415937 4.748493 2.994843 2.604794 3.395041 1.495149 0.000000 2.783529 7.840046 3.044410 4.854208 4.341530 1.414410 2.451188 2.499137 3.565893 0.000000 4.092124 8.547334 4.710734 2.750779 3.691854 2.463534 1.419814 3.893323 4.697805 2.825524 0.000000 6.233522 4.099016 3.692322 4.661225 3.470445 3.004994 3.493801 2.552653 1.419451 3.841393 4.576819 0.000000 7.483666 4.097603 2.855903 5.745089 3.680896 3.890303 4.673731 2.504807 1.420780 4.813115 6.034514 2.451368 0.000000 1.815704 8.878474 4.372233 5.004818 5.121392 2.438172 2.805935 3.804673 4.804091 1.407607 2.419201 4.826865 6.125554 0.000000 2.787347 9.216385 5.080479 4.157837 4.889477 2.853462 2.459603 4.375787 5.291177 2.464875 1.407614 5.158041 6.666387 1.409743 0.000000 7.458891 2.788371 4.864463 5.585999 4.428326 4.414737 4.800318 3.841896 2.458396 5.204019 5.826957 1.410560 2.833818 6.143275 6.435103 0.000000 8.537461 2.791438 4.257735 6.518472 4.590667 5.060546 5.718613 3.807606 2.457672 5.960818 7.033989 2.835146 1.406675 7.213609 7.702399 2.468055 0.000000 6.106247 7.082386 3.849343 1.402563 1.254608 2.518468 1.486662 3.020626 3.464679 3.809319 2.522194 3.625706 4.486180 4.290904 3.817670 4.719827 5.408353 0.000000 8.503924 1.819485 5.063770 6.427384 4.886628 5.245310 5.745663 4.302863 2.808474 6.097973 6.921797 2.424713 2.423223 7.196977 7.579418 1.408967 1.411566 5.483146 0.000000 2.913615 7.848582 2.928125 5.838774 5.022419 2.177020 3.444638 2.671726 3.674948 1.093488 3.918839 4.099969 4.740615 2.177471 3.452145 5.379207 5.884977 4.690621 6.129539 0.000000 4.961101 9.044285 5.596575 2.360826 3.967676 3.446301 2.169435 4.773886 5.467321 3.918170 1.092914 5.254940 6.759677 3.417201 2.174221 6.395387 7.683773 2.718731 7.503170 5.011408 0.000000 5.478691 4.954057 4.031569 4.256830 3.599296 2.640968 2.943044 2.788875 2.187342 3.325678 3.781649 1.095311 3.448256 4.065606 4.280099 2.165704 3.930396 3.364561 3.415578 3.773148 4.457274 0.000000 7.751644 4.971235 2.517447 6.147997 3.922310 4.189815 5.045781 2.677193 2.167901 5.070749 6.432751 3.434710 1.094506 6.436841 7.041473 3.928106 2.180018 4.839153 3.425411 4.904348 7.179227 4.342610 0.000000 2.920729 10.144540 6.147269 4.796845 5.843888 3.946672 3.454810 5.468504 6.359392 3.452290 2.182422 6.136967 7.745207 2.180198 1.093271 7.357854 8.750458 4.702278 8.558406 4.350062 2.522214 5.194995 8.134418 0.000000 7.744825 2.915170 5.832724 5.915226 5.134593 5.059111 5.288026 4.734145 3.454333 5.746957 6.124022 2.184939 3.927282 6.503927 6.689672 1.093572 3.454237 5.249301 2.177110 5.986612 6.601309 2.505696 5.021626 7.511587 0.000000 9.510336 2.918911 4.927651 7.404027 5.375906 6.031981 6.705930 4.685907 3.453930 6.924403 8.052623 3.928614 2.181952 8.217339 8.736852 3.453702 1.093566 6.309005 2.179241 6.776898 8.689676 5.023833 2.530640 9.796120 4.349189 0.000000 7.739821 7.841848 5.658088 0.994622 2.385626 4.467232 3.258781 4.902761 5.092140 5.695898 3.739092 5.057615 5.896664 5.952861 5.146614 5.824925 6.565657 1.964053 6.513774 6.628850 3.316041 4.820611 6.262679 5.781488 6.170904 7.360525 0.000000 0.4913474 0.1563399 0.1407027 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= 215 215 215 215 215 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 9591 NPrTT= 48626 LenC2= 8213 LenP2D= 26600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.00D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 213 213 213 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1682.56185209515 -1682.45665232606 0.105199769085 -1682.76735593789 -0.310703611824 -1682.82317543444 -0.055819496557 -1682.93065343563 -0.107478001182 -1682.93490599015 -0.004252554525 -1682.93654045232 -0.001634462169 -1682.93680881260 -0.000268360283 -1682.93682988037 -0.000021067767 -1682.93683455457 -0.000004674203 -1682.93695990346 -0.000125348891 -1682.93696005382 -0.000000150355 -1682.93695993982 0.000000113994 -1682.93696029896 -0.000000359140 -1682.93696031259 -0.000000013622 -1682.93696031320 -0.000000000609 -1682.93696031326 -0.000000000064 -1682.93696031324 0.000000000024 -1682.93696031323 0.000000000005 -1682.93696031 19 1.677911780265e+03 -7.051462604246e+03 2.148502644557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 402653184 MDV= 96116184 LenX= 96116184 LenY= 96066459 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.25106430e-01 2.14828266e-01 -1.20536912e+00 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 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.022168330 -0.040412977 0.000977472 0.039523373 -0.003780002 -0.021015385 -0.003300734 0.012152500 0.079387135 -0.018295051 0.016421341 -0.018679765 0.060536316 0.006930474 0.038996542 0.007633501 -0.001910571 0.005047156 0.002292144 0.007360962 -0.001952063 0.002986538 -0.009859962 -0.071177659 -0.005727784 0.002286292 0.006526138 0.001673898 -0.002591463 0.004317829 -0.006723211 0.007819907 -0.007316476 -0.007127027 -0.002579660 -0.004702183 0.003969446 0.003916086 0.009025768 0.011786391 0.019849253 -0.000044727 -0.006183723 0.003225077 -0.005350389 -0.001993567 -0.003930225 -0.005644085 0.000772464 0.005094762 0.008944933 -0.042165099 -0.009017679 -0.025500106 -0.019270907 0.000205834 0.007746664 0.000261122 -0.000639120 0.000320960 0.001638083 -0.001880369 0.001981073 -0.001857511 -0.000792744 -0.000986673 -0.001086895 -0.000441786 -0.000728397 -0.001270500 -0.000881008 -0.000600732 0.001117430 -0.001335023 -0.002235005 0.002396444 0.000848038 -0.000022637 0.000583191 -0.006057939 0.002684612 0.079387135 0.018040812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1682.95707058949 -1682.95710848304 -0.000037893554 -1682.95710810828 0.000000374760 -1682.95710868464 -0.000000576359 -1682.95710877281 -0.000000088174 -1682.95710879539 -0.000000022580 -1682.95710879581 -0.000000000414 -1682.95710879588 -0.000000000070 -1682.95710879585 0.000000000024 -1682.95710880 9 1.676753363128e+03 -6.996029192234e+03 2.121444260742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 402653184 MDV= 96116184 LenX= 96116184 LenY= 96066459 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725095 -100.715502 -18.828861 -18.785039 -18.769545 -10.058059 -10.009532 -9.997746 -9.985638 -9.960261 -9.959496 -9.948030 -9.947976 -9.947689 -9.937927 -9.937473 -9.936381 -9.934701 -9.930757 -9.204072 -9.194513 -7.029897 -7.020238 -7.016235 -7.015541 -7.006697 -7.006079 -1.035120 -0.965525 -0.954374 -0.839694 -0.825174 -0.794725 -0.777969 -0.730345 -0.717248 -0.705583 -0.695413 -0.631065 -0.603776 -0.581463 -0.578422 -0.561480 -0.522642 -0.504780 -0.477176 -0.457432 -0.446118 -0.440838 -0.430107 -0.429356 -0.422436 -0.417256 -0.410767 -0.402723 -0.387066 -0.376693 -0.373222 -0.367944 -0.358127 -0.350787 -0.347569 -0.342871 -0.329774 -0.312861 -0.299753 -0.291950 -0.289245 -0.280112 -0.267901 -0.254619 -0.254300 -0.249549 -0.234739 -0.218610 -0.118050 -0.106053 -0.077489 -0.063069 -0.035028 -0.024531 -0.023639 -0.019192 0.023919 0.071626 0.083000 0.086700 0.094323 0.113608 0.124913 0.128793 0.135468 0.135975 0.139726 0.150775 0.154463 0.173861 0.177828 0.195046 0.202429 0.211323 0.225549 0.237394 0.242866 0.248882 0.265144 0.265831 0.270495 0.277125 0.288275 0.292064 0.309427 0.316040 0.320112 0.324254 0.331505 0.335768 0.341388 0.350945 0.353923 0.356547 0.360251 0.370419 0.378126 0.384446 0.393283 0.397106 0.400411 0.400699 0.408984 0.411980 0.436834 0.448263 0.453862 0.464091 0.473598 0.479219 0.488779 0.500855 0.509101 0.511974 0.529761 0.540898 0.571792 0.590772 0.592185 0.598896 0.608658 0.610694 0.624283 0.632211 0.652902 0.660232 0.671853 0.678920 0.688160 0.709141 0.713854 0.726133 0.754284 0.754711 0.777830 0.790124 0.798570 0.807991 0.814181 0.848881 0.863872 0.879940 0.900920 0.904957 0.921717 0.939705 0.972274 0.984547 0.986240 0.998593 1.021814 1.033250 1.046665 1.083649 1.092245 1.105864 1.137580 1.182428 1.194783 1.227361 1.236154 1.295638 1.357083 1.423196 1.451299 1.619885 1.681656 1.744431 5.854977 5.862637 5.887302 5.888768 5.895086 5.898288 8.788202 8.802540 22.218827 22.366841 22.456086 22.499365 22.527785 22.548943 22.556113 22.585339 22.642685 22.659869 22.674784 22.681871 22.752784 22.756224 41.449413 41.523783 41.555630 217.689674 217.705926 137.016861 137.016878 29.116107 29.116610 29.116778 15.955799 15.954786 15.956209 15.956509 15.953274 15.952668 15.953341 15.954004 15.954584 15.953272 15.954393 15.954640 15.954523 15.954317 21.398146 21.398090 20.479004 20.479088 20.497467 20.497911 20.497384 20.497738 2.505570 2.612086 2.848456 1.821490 1.888809 2.282319 2.251291 1.707683 2.043260 1.633293 2.001984 1.872924 1.803738 1.659554 1.494784 1.693966 1.519944 1.367854 1.633923 1.522627 1.713807 1.642735 1.703169 1.993282 1.393249 1.562385 1.490226 1.211306 1.978588 1.547016 1.443692 1.631261 1.761398 1.866199 1.829865 1.738809 1.496371 1.822422 1.975473 2.278669 2.402426 2.376431 1.273724 2.343256 1.206682 1.849857 1.820525 2.367921 1.910753 1.892698 1.464702 1.409446 2.572823 2.597482 2.104107 1.959842 1.616219 1.902725 1.688459 1.511482 1.521566 1.364190 1.584850 1.579811 1.420324 1.244005 1.766668 1.344844 1.617666 1.823251 1.325299 1.502448 1.267349 1.105605 1.250580 1.524181 1.608082 1.993618 1.432406 1.582702 1.775911 1.384558 1.417880 1.458679 1.785660 1.933485 1.923696 1.838452 1.549453 1.866656 1.763319 1.605759 1.752159 1.898790 1.694417 1.723322 1.914310 2.159306 1.988537 1.873390 2.068139 2.247482 1.915667 1.861481 1.882768 2.390264 2.282301 1.978502 1.955094 2.211748 2.158575 2.571193 2.303016 2.468444 2.440410 1.857201 2.559445 2.337760 3.183832 2.654655 2.748362 2.560060 2.733999 2.923888 2.619043 2.568342 2.824652 2.890060 2.753355 2.471336 2.618463 2.685252 2.771611 2.808199 2.842403 2.589522 2.650682 2.814837 2.791714 2.536325 2.638875 2.772739 2.668324 2.756328 2.869980 2.973887 3.031970 2.964463 2.982436 2.961988 2.942314 2.970842 2.973689 3.159469 3.520550 3.421765 2.992112 2.774446 2.853904 2.963437 2.822268 2.763571 2.800114 3.071191 3.023243 4.770249 5.160071 5.276775 16.517637 16.518722 16.513507 16.579591 16.514797 16.580352 34.859335 34.867049 57.410708 57.404676 57.407046 57.410316 57.403355 57.407058 57.404558 57.402660 57.393241 57.394423 57.396235 57.397404 57.382612 57.386009 105.852299 105.842201 105.840966 561.917258 561.936048 1.676753363128D+03 PT3493.300S 2018-02-22T17:03:16.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O O C C C C C C C C C C C C C C H H H H H H H H 0.017941 0.001735 -0.142744 -0.449542 -0.208046 0.280717 0.066236 -0.035924 0.369228 -0.333715 -0.306374 -0.339117 -0.336598 -0.167249 -0.208132 -0.216642 -0.216023 0.101994 -0.154804 0.284996 0.290549 0.253293 0.273593 0.264172 0.258657 0.260953 0.390846 0.00000 -10.05806 -10.00953 -9.99775 -9.98564 -9.96026 -9.95950 -9.94803 -9.94798 -9.94769 -9.93793 -9.93747 -9.93638 -9.93470 -9.93076 -9.20407 -9.19451 -7.02990 -7.02024 -7.01624 -7.01554 -7.00670 -7.00608 -1.03512 -0.96553 -0.95437 -0.83969 -0.82517 -0.79472 -0.77797 -0.73034 -0.71725 -0.70558 -0.69541 -0.63107 -0.60378 -0.58146 -0.57842 -0.56148 -0.52264 -0.50478 -0.47718 -0.45743 -0.44612 -0.44084 -0.43011 -0.42936 -0.42244 -0.41726 -0.41077 -0.40272 -0.38707 -0.37669 -0.37322 -0.36794 -0.35813 -0.35079 -0.34757 -0.34287 -0.32977 -0.31286 -0.29975 -0.29195 -0.28924 -0.28011 -0.26790 -0.25462 -0.25430 -0.24955 -0.23474 -0.21861 -0.11805 -0.10605 -0.07749 -0.06307 -0.03503 -0.02453 -0.02364 -0.01919 0.02392 0.07163 0.08300 0.08670 0.09432 0.11361 0.12491 0.12879 0.13547 0.13597 0.13973 0.15078 0.15446 0.17386 0.17783 0.19505 0.20243 0.21132 0.22555 0.23739 0.24287 0.24888 0.26514 0.26583 0.27049 0.27713 0.28827 0.29206 0.30943 0.31604 0.32011 0.32425 0.33151 0.33577 0.34139 0.35095 0.35392 0.35655 0.36025 0.37042 0.37813 0.38445 0.39328 0.39711 0.40041 0.40070 0.40898 0.41198 0.43683 0.44826 0.45386 0.46409 0.47360 0.47922 0.48878 0.50085 0.50910 0.51197 0.52976 0.54090 0.57179 0.59077 0.59218 0.59890 0.60866 0.61069 0.62428 0.63221 0.65290 0.66023 0.67185 0.67892 0.68816 0.70914 0.71385 0.72613 0.75428 0.75471 0.77783 0.79012 0.79857 0.80799 0.81418 0.84888 0.86387 0.87994 0.90092 0.90496 0.92172 0.93971 0.97227 0.98455 0.98624 0.99859 1.02181 1.03325 1.04667 1.08365 1.09224 1.10586 1.13758 1.18243 1.19478 1.22736 1.23615 1.29564 1.35708 1.42320 1.45130 1.61988 1.68166 1.74443 5.85498 5.86264 5.88730 5.88877 5.89509 5.89829 8.78820 8.80254 22.21883 22.36684 22.45609 22.49936 22.52778 22.54894 22.55611 22.58534 22.64269 22.65987 22.67478 22.68187 22.75278 22.75622 41.44941 41.52378 41.55563 217.68967 217.70593 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 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-0.09925 -0.07347 -0.01234 -0.10837 -0.05463 0.19521 0.14238 0.07039 0.04639 -0.03472 0.01632 0.06643 -0.08452 -0.11037 -0.00316 0.00382 -0.25895 0.05167 0.48871 -0.37010 0.23770 -0.03611 0.16768 -1.01016 -1.10195 -0.64196 -0.67211 0.11178 -0.22970 0.35891 -0.35322 -0.20716 -0.20038 0.01555 -0.14301 -0.20395 0.83297 -0.19442 -0.51004 -0.55070 -0.04394 -0.31737 -0.40759 0.12948 0.39326 -0.04904 0.02450 -0.15733 -0.00177 0.11457 0.10279 -0.19556 -0.12155 -0.25488 0.00002 0.00042 0.00238 -0.00272 -0.00144 0.00473 -0.02908 -0.02073 -0.02530 -0.00582 0.05388 0.02789 -0.05978 0.01321 0.03229 0.01843 0.02089 0.02269 0.01364 0.00152 0.01417 0.01552 -0.01272 -0.00155 0.00425 -0.00572 -0.00442 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22401 0.97477 1.01008 1.09158 0.92741 1.79746 1.78751 1.80239 0.22771 0.22848 0.22749 0.85620 0.72955 0.91697 0.85430 0.66786 0.95833 0.74384 1.22402 0.97466 1.01029 1.08944 0.92809 1.78621 1.80220 1.79905 0.22852 0.22782 0.22754 0.71370 0.91116 0.87697 0.64103 0.97174 0.88470 1.13256 0.85910 0.97917 0.87509 1.34780 0.95451 1.05405 0.43838 0.34610 0.20563 1.13235 0.85939 0.95215 0.89252 1.22018 1.04508 1.18224 0.45680 0.27259 0.42387 1.13255 0.85911 0.97675 0.86881 1.03928 1.23592 1.09404 0.26096 0.41360 0.34911 1.17438 0.81372 0.75607 0.45982 0.88203 0.88892 0.81754 -0.02694 -0.05725 0.03255 1.17431 0.81386 0.74960 0.47995 0.89145 0.87329 0.85495 -0.02676 0.00545 0.08187 1.17460 0.81365 0.78868 0.41435 0.92768 0.67715 0.86390 0.07674 0.19450 0.06567 1.17436 0.81389 0.75624 0.43613 0.90217 0.79611 0.90749 -0.10746 0.18883 -0.23296 1.17436 0.81396 0.75246 0.54738 0.86326 0.91248 0.84704 0.03969 0.17221 0.20329 1.17440 0.81396 0.75578 0.57097 0.87073 0.91134 0.82168 0.08859 0.11384 0.19658 1.17440 0.81395 0.75464 0.57332 0.93727 0.75981 0.90955 0.12745 0.21591 0.07521 1.17440 0.81400 0.75706 0.55950 0.90812 0.74414 0.95035 0.02833 0.20540 0.19875 1.17453 0.81393 0.75332 0.65273 0.86769 0.78943 0.86902 0.04749 0.00595 0.13804 1.17437 0.81407 0.75290 0.54329 0.90974 0.87798 0.83148 0.17611 -0.00542 0.13582 1.17437 0.81408 0.75303 0.52126 0.89808 0.78494 0.93683 -0.06611 0.22429 0.17032 1.17438 0.81407 0.75283 0.53733 0.94899 0.77792 0.89143 0.13451 0.21277 -0.03399 1.17461 0.81375 0.80288 0.26010 0.81810 0.86689 0.76161 0.13974 0.14827 0.12016 1.17454 0.81394 0.75436 0.65539 0.79483 0.81780 0.90899 -0.03301 0.22865 -0.00182 0.50844 0.20377 0.50950 0.20260 0.51390 0.23568 0.50901 0.21027 0.51003 0.22382 0.51097 0.22992 0.51076 0.22782 0.47035 0.13690 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O O C C C C C C C C C C C C C C H H H H H H H H -0.025933 -0.040971 -0.192400 -0.437172 -0.230131 0.259164 0.102028 0.003082 0.365198 -0.326123 -0.317877 -0.341492 -0.340047 -0.112134 -0.210349 -0.211093 -0.210235 0.093877 -0.113670 0.287792 0.287901 0.250425 0.280723 0.266158 0.259117 0.261416 0.392743 0.00000 -5.63817230e-01 3.00015416e-01 -1.32115519e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4331 0.7626 -3.3580 3.7298 -121.6670 -118.1023 -125.0296 -3.4686 9.3614 -4.1944 -0.0674 3.4974 -3.4300 -3.4686 9.3614 -4.1944 -76.3422 129.4207 3.0674 -17.8655 46.9137 22.2229 -0.8454 27.3867 -6.1036 5.4908 -6957.4359 -1584.0480 -1052.6938 -305.2148 461.0767 -382.1512 -14.7080 218.6462 101.2303 -1517.9726 -1266.1182 -434.1931 52.1511 67.0445 -104.1272 0 -1682.9571088 8.686E-9 2.56E-5 -0.0501096,2.6002165,-2.550107,-2.5788529,6.9599549,-3.1184539 C01 [X(C14H8Cl2O3)] -0.5638172 0.3000154 -1.3211552 @ -0.000006052 -0.000028185 0.000010222 0.000043559 0.000003768 -0.000018560 0.000011666 -0.000002298 -0.000080634 0.000006557 -0.000010987 0.000010900 0.000004306 0.000004248 -0.000001667 -0.000002051 -0.000046796 0.000013527 0.000008737 0.000019318 -0.000008984 -0.000029284 0.000028327 0.000096051 0.000022276 -0.000005519 -0.000033382 0.000010143 -0.000004145 0.000005507 0.000019298 0.000010926 0.000004083 -0.000018621 0.000012042 0.000026560 -0.000011298 0.000005138 0.000002242 0.000017344 0.000063712 -0.000024765 -0.000020455 -0.000049049 0.000009469 0.000048747 -0.000004211 -0.000025148 0.000034301 0.000008670 -0.000006127 -0.000030202 -0.000009348 -0.000021175 -0.000097558 0.000008443 0.000041914 -0.000000191 0.000000060 -0.000000394 -0.000003652 -0.000006833 -0.000004098 0.000004048 -0.000003192 0.000000463 -0.000003786 0.000007482 0.000002133 0.000006869 -0.000003730 -0.000001390 -0.000002839 0.000002940 0.000007347 -0.000005688 0.000006805 -0.000000248 -0.000006175 -0.000007586 -0.000003847 287.0539999999998 AuxInfo=1/0/N:12,13,16,17,15,11,10,9,19,14,7,6,8,18,2,1,3,4,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:27ClClO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s3s6;s8;s6;s7;s9;s9;s1s10;s11s14;s12;s13;s4s5s7;s2s16s17;s10;s11;s12;s13;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000257873 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H8Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.0539999999998 0 1 AuxInfo=1/0/N:12,13,16,17,15,11,10,9,19,14,7,6,8,18,2,1,3,4,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:27ClClO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s3s6;s8;s6;s7;s9;s9;s1s10;s11s14;s12;s13;s4s5s7;s2s16s17;s10;s11;s12;s13;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12928.inp" -scrdir="/scratch/" chk=000257873-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257873 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000151 0.000047 0.059933 0.018841 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.613365e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1514.8745079477 222 512 222 75 75 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.0539999999998 AuxInfo=1/0/N:12,13,16,17,15,11,10,9,19,14,7,6,8,18,2,1,3,4,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:27ClClO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s3s6;s8;s6;s7;s9;s9;s1s10;s11s14;s12;s13;s4s5s7;s2s16s17;s10;s11;s12;s13;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.119183 0.000000 5.646762 6.848135 0.000000 6.777051 7.864493 5.236011 0.000000 6.907602 6.475595 3.424779 2.321261 0.000000 4.104526 7.025676 2.402714 3.724343 2.935709 0.000000 4.621624 7.438967 3.500598 2.403996 2.442068 1.426505 0.000000 5.271491 6.122251 1.265352 4.409999 2.767220 1.524572 2.609132 0.000000 6.237945 4.627956 2.415938 4.748493 2.994843 2.604794 3.395041 1.495148 0.000000 2.783529 7.840047 3.044410 4.854207 4.341530 1.414411 2.451187 2.499138 3.565893 0.000000 4.092123 8.547333 4.710733 2.750779 3.691854 2.463533 1.419813 3.893323 4.697805 2.825523 0.000000 6.233522 4.099015 3.692322 4.661226 3.470445 3.004994 3.493802 2.552652 1.419450 3.841393 4.576819 0.000000 7.483667 4.097603 2.855904 5.745089 3.680897 3.890303 4.673731 2.504807 1.420780 4.813115 6.034514 2.451368 0.000000 1.815704 8.878474 4.372232 5.004818 5.121392 2.438172 2.805935 3.804673 4.804091 1.407606 2.419201 4.826865 6.125554 0.000000 2.787347 9.216385 5.080479 4.157837 4.889477 2.853462 2.459603 4.375788 5.291177 2.464875 1.407614 5.158041 6.666387 1.409744 0.000000 7.458891 2.788371 4.864463 5.585999 4.428326 4.414736 4.800318 3.841896 2.458395 5.204019 5.826956 1.410560 2.833818 6.143275 6.435103 0.000000 8.537461 2.791439 4.257735 6.518472 4.590667 5.060546 5.718613 3.807605 2.457671 5.960818 7.033988 2.835146 1.406674 7.213608 7.702399 2.468055 0.000000 6.106247 7.082386 3.849343 1.402563 1.254607 2.518467 1.486662 3.020625 3.464678 3.809318 2.522194 3.625706 4.486180 4.290904 3.817670 4.719827 5.408353 0.000000 8.503924 1.819486 5.063770 6.427384 4.886628 5.245309 5.745663 4.302862 2.808474 6.097973 6.921797 2.424713 2.423223 7.196976 7.579418 1.408966 1.411566 5.483146 0.000000 2.913615 7.848582 2.928124 5.838773 5.022419 2.177021 3.444638 2.671726 3.674948 1.093488 3.918839 4.099969 4.740615 2.177470 3.452145 5.379208 5.884977 4.690621 6.129539 0.000000 4.961100 9.044285 5.596575 2.360826 3.967676 3.446300 2.169434 4.773885 5.467320 3.918169 1.092913 5.254940 6.759677 3.417201 2.174221 6.395387 7.683773 2.718731 7.503170 5.011408 0.000000 5.478691 4.954057 4.031568 4.256829 3.599296 2.640967 2.943044 2.788874 2.187342 3.325678 3.781648 1.095311 3.448256 4.065606 4.280099 2.165705 3.930396 3.364560 3.415578 3.773147 4.457273 0.000000 7.751644 4.971234 2.517448 6.147997 3.922310 4.189814 5.045782 2.677193 2.167901 5.070749 6.432751 3.434710 1.094505 6.436841 7.041472 3.928106 2.180017 4.839152 3.425411 4.904348 7.179227 4.342609 0.000000 2.920729 10.144540 6.147269 4.796845 5.843888 3.946672 3.454809 5.468505 6.359392 3.452289 2.182422 6.136967 7.745207 2.180198 1.093272 7.357854 8.750457 4.702278 8.558405 4.350062 2.522213 5.194995 8.134418 0.000000 7.744825 2.915170 5.832724 5.915226 5.134593 5.059110 5.288026 4.734144 3.454333 5.746957 6.124022 2.184938 3.927282 6.503927 6.689672 1.093572 3.454237 5.249300 2.177110 5.986612 6.601308 2.505696 5.021626 7.511586 0.000000 9.510337 2.918910 4.927652 7.404026 5.375906 6.031980 6.705929 4.685906 3.453930 6.924403 8.052622 3.928613 2.181952 8.217339 8.736851 3.453701 1.093566 6.309004 2.179240 6.776897 8.689675 5.023833 2.530640 9.796119 4.349188 0.000000 7.739821 7.841848 5.658089 0.994621 2.385625 4.467231 3.258781 4.902760 5.092140 5.695898 3.739092 5.057615 5.896664 5.952861 5.146614 5.824925 6.565657 1.964053 6.513774 6.628849 3.316041 4.820610 6.262679 5.781488 6.170904 7.360525 0.000000 C14H8Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.0539999999998 AuxInfo=1/0/N:12,13,16,17,15,11,10,9,19,14,7,6,8,18,2,1,3,4,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:27ClClO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s3s6;s8;s6;s7;s9;s9;s1s10;s11s14;s12;s13;s4s5s7;s2s16s17;s10;s11;s12;s13;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4913474 0.1563399 0.1407027 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= 9591 NPrTT= 48626 LenC2= 8213 LenP2D= 26600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.00D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 213 213 213 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1682.59845303100 -1681.83691013000 0.761542900994 -1682.46623775276 -0.629327622760 -1682.78097457662 -0.314736823856 -1682.93019931654 -0.149224739924 -1682.93929038539 -0.009091068844 -1682.95438506881 -0.015094683426 -1682.95683736833 -0.002452299518 -1682.95703760532 -0.000200236987 -1682.95705870301 -0.000021097691 -1682.95706317180 -0.000004468787 -1682.95709765612 -0.000034484320 -1682.95709625351 0.000001402603 -1682.95709824070 -0.000001987191 -1682.95709820263 0.000000038078 -1682.95709832775 -0.000000125120 -1682.95709833410 -0.000000006356 -1682.95709833437 -0.000000000270 -1682.95709833438 -0.000000000008 -1682.95709833440 -0.000000000019 -1682.95709833 20 1.676753489955e+03 -6.996029620808e+03 2.121444524570e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082033. IVT= 169480 IEndB= 169480 NGot= 402653184 MDV= 96115824 LenX= 96115824 LenY= 96066099 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= 24753 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311920849. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.31D-14 1.19D-09 XBig12= 5.86D+02 1.06D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.31D-14 1.19D-09 XBig12= 1.66D+02 2.25D+00. 81 vectors produced by pass 2 Test12= 1.31D-14 1.19D-09 XBig12= 9.71D-01 1.54D-01. 81 vectors produced by pass 3 Test12= 1.31D-14 1.19D-09 XBig12= 1.30D-03 4.51D-03. 77 vectors produced by pass 4 Test12= 1.31D-14 1.19D-09 XBig12= 2.64D-07 3.48D-05. 18 vectors produced by pass 5 Test12= 1.31D-14 1.19D-09 XBig12= 3.41D-11 5.01D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.19D-09 XBig12= 6.75D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 422 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.215 16.590 152.379 9.170 -8.113 145.287 468.114 45.071 285.007 24.842 -26.443 340.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1871.700S 2018-02-22T17:11:12.000+01:00 -100.72510 -100.71550 -18.82886 -18.78504 -18.76954 -10.05806 -10.00953 -9.99774 -9.98564 -9.96025 -9.95948 -9.94802 -9.94796 -9.94768 -9.93793 -9.93747 -9.93638 -9.93470 -9.93076 -9.20407 -9.19451 -7.02990 -7.02024 -7.01623 -7.01554 -7.00670 -7.00608 -1.03512 -0.96552 -0.95437 -0.83969 -0.82518 -0.79472 -0.77797 -0.73034 -0.71724 -0.70559 -0.69541 -0.63106 -0.60377 -0.58146 -0.57842 -0.56148 -0.52264 -0.50477 -0.47717 -0.45743 -0.44612 -0.44084 -0.43011 -0.42935 -0.42243 -0.41725 -0.41077 -0.40273 -0.38706 -0.37669 -0.37322 -0.36794 -0.35812 -0.35079 -0.34757 -0.34287 -0.32978 -0.31286 -0.29975 -0.29195 -0.28924 -0.28012 -0.26789 -0.25462 -0.25430 -0.24955 -0.23474 -0.21861 -0.11805 -0.10605 -0.07748 -0.06307 -0.03502 -0.02453 -0.02364 -0.01919 0.02393 0.07163 0.08301 0.08671 0.09433 0.11362 0.12491 0.12880 0.13548 0.13598 0.13973 0.15079 0.15447 0.17388 0.17786 0.19506 0.20242 0.21133 0.22560 0.23743 0.24288 0.24890 0.26518 0.26586 0.27051 0.27719 0.28827 0.29209 0.30943 0.31607 0.32012 0.32425 0.33152 0.33579 0.34140 0.35097 0.35392 0.35656 0.36027 0.37041 0.37812 0.38446 0.39329 0.39709 0.40041 0.40071 0.40900 0.41201 0.43681 0.44828 0.45387 0.46407 0.47360 0.47922 0.48876 0.50086 0.50912 0.51198 0.52976 0.54093 0.57180 0.59078 0.59219 0.59891 0.60867 0.61069 0.62428 0.63220 0.65291 0.66022 0.67185 0.67891 0.68815 0.70914 0.71385 0.72612 0.75428 0.75469 0.77782 0.79013 0.79856 0.80797 0.81417 0.84888 0.86389 0.87994 0.90090 0.90496 0.92174 0.93972 0.97230 0.98454 0.98626 0.99858 1.02181 1.03326 1.04669 1.08365 1.09224 1.10587 1.13759 1.18243 1.19479 1.22739 1.23620 1.29565 1.35710 1.42320 1.45131 1.61987 1.68168 1.74444 5.85492 5.86260 5.88733 5.88876 5.89505 5.89827 8.78819 8.80253 22.21883 22.36684 22.45609 22.49936 22.52779 22.54894 22.55612 22.58534 22.64269 22.65987 22.67479 22.68187 22.75279 22.75623 41.44941 41.52378 41.55563 217.68967 217.70592 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O O C C C C C C C C C C C C C C H H H H H H H H -0.025923 -0.040963 -0.192430 -0.437163 -0.230131 0.259312 0.102105 0.003228 0.364988 -0.326156 -0.317937 -0.341399 -0.339972 -0.112202 -0.210350 -0.211015 -0.210276 0.093821 -0.113689 0.287768 0.287917 0.250354 0.280703 0.266133 0.259098 0.261441 0.392737 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O O C C C C C C C C C C C C C C -0.025923 -0.040963 -0.192430 -0.044426 -0.230131 0.259312 0.102105 0.003228 0.364988 -0.038388 -0.030020 -0.091045 -0.059269 -0.112202 0.055783 0.048083 0.051165 0.093821 -0.113689 0.00000 -4.15008088e-01 6.31490431e-01 -1.25804084e+00 2.64214641e+02 1.65904944e+01 1.52379113e+02 9.17032620e+00 -8.11295063e+00 1.45287034e+02 -6.4723 -1.1944 -0.0017 0.0010 0.0015 2.9791 13.2158 39.2374 48.4276 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1247 39.1769 48.4167 67.7342 82.1152 100.2972 123.0225 149.7504 165.1986 211.0213 254.0672 266.6082 292.6750 296.5674 313.6525 333.5212 383.8902 407.0903 441.3585 457.9483 487.0481 513.3126 524.6625 591.0707 602.9114 622.3296 629.1147 653.6300 674.5910 690.8928 719.3132 747.2316 769.2809 791.9692 834.2332 846.3798 852.7773 892.5260 935.0758 966.3250 981.0687 988.2171 1000.5991 1004.7979 1070.8359 1079.8874 1108.6412 1110.9512 1156.9979 1162.8198 1182.7644 1255.2665 1271.1070 1293.2018 1323.4126 1371.7536 1376.4848 1380.2481 1399.0468 1465.1178 1474.1059 1550.4738 1562.4181 1584.6349 1590.5292 1598.0454 1634.8723 3143.7559 3157.2226 3168.1607 3170.4733 3172.4589 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