Gaussian 09 GINC-KIMIK2034 CBGUSER 000188701 EM64L-G09RevD.01 25-Oct-2017 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 262.02916099999993 0 1 AuxInfo=1/0/N:14,8,13,12,10,11,9,7,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.4,14.1/rA:23ClClS1P4OOC3CC3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s7;s7;s2s10;s9;s11s12;s6;s8;s8;s8;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5442.inp" -scrdir="/scratch/" chk=000188701.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 000188701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 32 31 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 3 3 0 1 0 0 0 0 0 0 0 0 0 0 1 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 (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 1 2 3 4 4 4 5 6 7 7 8 8 8 9 10 10 11 12 12 13 14 14 14 9 11 4 5 6 8 7 14 9 10 15 16 17 12 11 18 13 13 19 20 21 22 23 1.7077 1.7242 1.9029 1.6898 1.6596 1.8446 1.3797 1.4484 1.4093 1.4013 1.1018 1.1006 1.1046 1.3974 1.3956 1.0923 1.3975 1.3986 1.0924 1.0904 1.0979 1.0974 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 5 5 9 4 4 4 15 15 16 1 1 7 7 7 11 2 2 10 9 9 13 11 11 12 6 6 6 21 21 22 4 4 4 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 6 8 6 8 8 7 14 9 10 10 15 16 17 16 17 17 7 12 12 11 18 18 10 13 13 13 19 19 12 20 20 21 22 23 22 23 23 115.5741 116.0337 120.5426 101.2387 97.2209 102.9661 117.5263 116.8698 117.2564 121.5492 120.8978 111.2831 111.9252 110.7395 108.0817 107.1596 107.4426 119.8943 120.1061 119.9929 117.6398 120.9662 121.3751 118.5478 118.9165 122.5355 119.852 119.9077 120.2401 119.053 120.5842 120.3623 110.9838 112.2815 101.6076 111.1439 110.13 110.3165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 8 3 5 8 3 3 3 5 5 5 6 6 6 4 4 4 4 4 5 5 10 10 5 5 9 9 1 1 7 7 7 7 18 18 2 2 10 10 9 9 19 19 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 7 7 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 7 7 7 14 14 14 15 16 17 15 16 17 15 16 17 9 10 21 22 23 1 12 1 12 11 18 11 18 13 19 13 19 2 13 2 13 12 20 12 20 11 20 11 20 48.3565 -77.8841 177.2969 -7.6196 118.3161 -141.4739 -135.9997 -14.945 104.9176 98.5507 -140.3947 -20.5321 -4.7916 116.2631 -123.8743 -115.9471 70.2554 66.8315 -58.2445 -176.0987 3.4662 -175.5966 177.3065 -1.7563 175.4732 -2.9687 1.8998 -176.5421 -178.669 1.4635 0.3918 -179.4758 179.4092 -0.7451 -2.1557 177.69 179.2751 -0.491 -0.5701 179.6638 0.745 -179.4884 -179.3879 0.3787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 33213 LenC2= 6154 LenP2D= 18978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.42D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00176 0.01285 0.01645 0.02026 0.02069 0.02109 0.02115 0.02120 0.02123 0.02143 0.02233 0.02325 0.02499 0.06020 0.06133 0.06406 0.09335 0.10226 0.10583 0.11452 0.13348 0.15087 0.15724 0.16000 0.16018 0.16026 0.16049 0.16315 0.16454 0.17328 0.19622 0.21577 0.22418 0.23563 0.23698 0.24251 0.24625 0.25003 0.25068 0.25975 0.30307 0.32701 0.33192 0.33442 0.33530 0.33648 0.33806 0.34004 0.34134 0.34536 0.34572 0.34765 0.37782 0.39167 0.41548 0.41953 0.43656 0.45266 0.45939 0.46073 0.47176 0.50404 RFO step: Lambda=-2.49476357D-06. 1 2 3 0.00150002 0.00000291 0.00000000 0.00000376 0.00000248 0.00000248 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.41642 3.44315 3.89408 3.38427 3.30346 3.48408 2.64829 2.79724 2.67694 2.67616 2.07979 2.07824 2.07819 2.66240 2.65455 2.06646 2.66220 2.67014 2.06652 2.06522 2.08986 2.08564 2.08000 2.03743 2.01132 2.12346 1.80244 1.66995 1.76052 2.13908 2.09869 2.10188 2.09223 2.08669 1.88721 1.90162 1.89891 1.92581 1.92250 1.92702 2.09246 2.08640 2.10429 2.07679 2.07898 2.12714 2.07228 2.08005 2.13083 2.09775 2.08954 2.09588 2.06990 2.10985 2.10343 1.93738 1.91935 1.83732 1.91548 1.92820 1.92501 0.85097 -1.37511 3.11733 -0.28204 1.96033 -2.60265 -3.08569 -0.99225 1.10958 0.99249 3.08593 -1.09543 -0.83515 1.25829 -2.92307 -1.90553 1.31059 0.51221 -1.61086 2.59886 0.05896 -3.07421 3.12627 -0.00690 3.08381 -0.03289 0.01609 -3.10062 -3.13875 0.00789 -0.00555 3.14109 3.13631 -0.01337 -0.03089 3.10262 3.13454 -0.00461 0.00106 -3.13809 0.00845 -3.13557 -3.13820 0.00096 0.00002 0.00004 -0.00004 -0.00001 0.00020 -0.00001 -0.00004 -0.00015 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00004 -0.00005 -0.00004 -0.00005 0.00003 -0.00001 0.00000 0.00016 0.00009 -0.00006 0.00005 -0.00005 -0.00006 0.00000 -0.00007 0.00015 0.00005 0.00030 0.00024 -0.00021 -0.00003 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00003 0.00007 -0.00002 -0.00005 -0.00003 0.00005 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00022 0.00027 -0.00021 -0.00003 0.00014 0.00005 0.00018 0.00022 0.00008 0.00001 0.00004 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00007 0.00009 0.00009 0.00009 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00001 0.00032 -0.00041 0.00036 0.00012 0.00009 -0.00018 -0.00018 0.00001 0.00000 0.00002 -0.00004 0.00000 -0.00007 -0.00006 -0.00004 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00008 0.00020 -0.00049 -0.00015 -0.00001 0.00039 0.00020 -0.00038 -0.00002 -0.00003 0.00003 0.00001 0.00024 -0.00010 -0.00030 0.00004 0.00002 0.00010 -0.00005 0.00006 -0.00001 0.00000 -0.00012 0.00010 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00025 -0.00067 0.00039 -0.00017 0.00051 -0.00031 -0.00346 -0.00293 -0.00324 0.00061 0.00053 0.00099 -0.00121 -0.00108 -0.00120 -0.00171 -0.00158 -0.00170 -0.00182 -0.00169 -0.00181 0.00035 0.00020 -0.00381 -0.00334 -0.00281 0.00027 -0.00053 0.00042 -0.00038 0.00031 0.00064 0.00016 0.00050 -0.00050 -0.00049 0.00029 0.00031 0.00020 0.00014 -0.00014 -0.00020 -0.00029 -0.00015 -0.00023 -0.00009 0.00001 -0.00013 -0.00001 -0.00015 -0.00005 -0.00002 -0.00029 0.00047 -0.00042 -0.00017 -0.00010 0.00016 0.00018 -0.00002 0.00001 -0.00002 0.00003 0.00000 0.00007 0.00007 0.00004 0.00001 0.00000 0.00001 -0.00005 0.00001 -0.00007 -0.00030 0.00057 0.00022 0.00012 -0.00043 -0.00031 0.00036 0.00013 0.00003 -0.00002 -0.00002 -0.00029 0.00015 0.00030 -0.00005 -0.00002 -0.00009 0.00004 -0.00006 0.00001 0.00001 0.00013 -0.00013 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00004 0.00000 -0.00016 0.00034 -0.00016 0.00022 -0.00060 0.00036 0.00276 0.00213 0.00255 -0.00082 -0.00074 -0.00124 0.00078 0.00064 0.00080 0.00141 0.00127 0.00143 0.00143 0.00129 0.00145 0.00013 0.00030 0.00014 -0.00026 -0.00077 -0.00020 0.00055 -0.00037 0.00038 -0.00035 -0.00062 -0.00019 -0.00046 0.00048 0.00045 -0.00027 -0.00030 -0.00014 -0.00011 0.00014 0.00016 0.00025 0.00011 0.00022 0.00009 -0.00003 0.00011 0.00000 0.00013 -0.00001 -0.00001 0.00003 0.00006 -0.00006 -0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00010 0.00007 0.00007 0.00010 -0.00004 -0.00011 -0.00002 0.00011 0.00000 0.00001 -0.00001 -0.00004 0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00010 -0.00033 0.00022 0.00005 -0.00009 0.00004 -0.00069 -0.00080 -0.00069 -0.00021 -0.00021 -0.00026 -0.00043 -0.00044 -0.00040 -0.00031 -0.00031 -0.00028 -0.00039 -0.00039 -0.00036 0.00048 0.00050 -0.00367 -0.00359 -0.00359 0.00007 0.00002 0.00005 0.00000 -0.00004 0.00002 -0.00002 0.00004 -0.00003 -0.00003 0.00002 0.00002 0.00006 0.00003 -0.00001 -0.00004 -0.00004 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 3.41642 3.44314 3.89411 3.38434 3.30340 3.48403 2.64828 2.79722 2.67694 2.67616 2.07979 2.07824 2.07819 2.66240 2.65455 2.06647 2.66220 2.67014 2.06652 2.06522 2.08986 2.08562 2.08000 2.03733 2.01139 2.12353 1.80254 1.66991 1.76041 2.13906 2.09880 2.10189 2.09223 2.08668 1.88716 1.90166 1.89891 1.92580 1.92250 1.92702 2.09245 2.08640 2.10430 2.07680 2.07900 2.12711 2.07228 2.08005 2.13082 2.09775 2.08954 2.09588 2.06990 2.10984 2.10344 1.93748 1.91903 1.83754 1.91553 1.92811 1.92505 0.85028 -1.37591 3.11664 -0.28225 1.96012 -2.60290 -3.08612 -0.99269 1.10918 0.99218 3.08562 -1.09570 -0.83553 1.25790 -2.92342 -1.90505 1.31109 0.50854 -1.61444 2.59527 0.05903 -3.07419 3.12632 -0.00690 3.08377 -0.03287 0.01607 -3.10057 -3.13877 0.00786 -0.00552 3.14111 3.13636 -0.01334 -0.03090 3.10258 3.13450 -0.00464 0.00105 -3.13809 0.00844 -3.13560 -3.13821 0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000303 0.000080 0.007968 0.001500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.187312e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 5 6 7 7 8 8 8 9 10 10 11 12 12 13 14 14 14 9 11 4 5 6 8 7 14 9 10 15 16 17 12 11 18 13 13 19 20 21 22 23 1.8079 1.822 2.0607 1.7909 1.7481 1.8437 1.4014 1.4802 1.4166 1.4162 1.1006 1.0998 1.0997 1.4089 1.4047 1.0935 1.4088 1.413 1.0936 1.0929 1.1059 1.1037 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 3 3 3 5 5 6 4 4 5 5 9 4 4 4 15 15 16 1 1 7 7 7 11 2 2 10 9 9 13 11 11 12 6 6 6 21 21 22 4 4 4 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 6 8 6 8 8 7 14 9 10 10 15 16 17 16 17 17 7 12 12 11 18 18 10 13 13 13 19 19 12 20 20 21 22 23 22 23 23 116.7364 115.2401 121.6655 103.2722 95.6809 100.8704 122.56 120.246 120.4291 119.8758 119.5583 108.1289 108.9546 108.7995 110.3406 110.1513 110.4101 119.8891 119.542 120.5671 118.9912 119.1169 121.8759 118.7328 119.178 122.0877 120.1921 119.722 120.0852 118.5965 120.8855 120.5179 111.0034 109.9709 105.2705 109.7488 110.4779 110.2951 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 6 8 3 5 8 3 3 3 5 5 5 6 6 6 4 4 4 4 4 5 5 10 10 5 5 9 9 1 1 7 7 7 7 18 18 2 2 10 10 9 9 19 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 7 7 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 7 7 7 14 14 14 15 16 17 15 16 17 15 16 17 9 10 21 22 23 1 12 1 12 11 18 11 18 13 19 13 19 2 13 2 13 12 20 12 20 11 20 11 48.7572 -78.7877 178.6099 -16.1597 112.3185 -149.1207 -176.797 -56.8517 63.5742 56.8655 176.8107 -62.7633 -47.8505 72.0947 -167.4794 -109.1786 75.0911 29.3474 -92.2954 148.9038 3.3782 -176.1393 179.1221 -0.3954 176.6896 -1.8845 0.9219 -177.6522 -179.8369 0.4522 -0.3177 179.9714 179.6971 -0.7659 -1.77 177.767 179.5958 -0.2642 0.0608 -179.7992 0.4844 -179.655 -179.8058 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 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0.06491 -0.00795 -0.55358 -0.55462 -0.18303 -0.37672 -0.33835 0.04566 -0.15594 -0.24196 -0.35495 -0.19185 0.17615 -0.19426 0.18930 0.00866 -0.13783 -0.47955 -0.97126 0.48306 0.94508 -0.31408 -0.13097 -0.05911 -0.42634 -0.94142 0.37962 -0.06500 -0.10757 0.78060 -0.63251 -0.02179 -1.99089 0.54982 -0.15423 -0.47254 -0.22787 0.16450 -0.10041 0.21537 0.00203 -0.13215 0.01169 -0.06821 -0.02463 0.18778 0.01202 0.01126 -0.01609 0.01575 -0.00488 -0.00085 0.00495 -0.08657 -0.16513 0.00880 -0.00509 0.01298 -0.11692 -0.09390 -0.01256 0.00020 0.00681 -0.01883 0.02337 0.03645 0.00224 -0.01347 -0.03583 0.00198 -0.00083 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74381 1.22404 0.97440 1.00974 1.09096 0.91726 1.80335 1.78432 1.80126 0.22679 0.22824 0.22734 0.93675 0.69575 0.90591 0.92812 0.54209 0.91574 0.74381 1.22405 0.97432 1.01001 1.08705 0.92722 1.80281 1.78513 1.80107 0.22700 0.22819 0.22751 0.92788 0.70562 0.90164 0.93913 0.56877 0.92649 0.74108 1.22730 0.97779 1.00909 1.07182 0.93953 1.80391 1.80477 1.78852 0.21046 0.21002 0.21251 0.76274 0.77781 0.58182 0.85397 0.85423 0.34399 0.74226 1.22728 0.95409 1.02603 1.02414 0.43919 1.82915 1.83055 1.83387 0.16606 0.16528 0.16137 0.54672 0.56972 0.66013 0.47081 0.39036 0.24959 1.13229 0.85940 0.93275 0.94154 0.99969 1.23239 1.23039 0.24363 0.45495 0.46279 1.13234 0.85944 0.93276 0.94413 1.30217 0.98570 1.15507 0.51627 0.22093 0.42342 1.17437 0.81394 0.77130 0.24381 0.79683 0.90796 0.85497 -0.08215 -0.10505 0.08878 1.17414 0.81437 0.71651 0.80451 0.92188 0.90800 0.93514 0.20197 0.19475 0.19203 1.17431 0.81392 0.74663 0.67027 0.94334 0.81109 0.86424 0.14990 -0.01107 0.21820 1.17430 0.81403 0.75084 0.51193 0.91064 0.90310 0.83570 0.06617 0.10154 0.21721 1.17436 0.81397 0.75416 0.61078 0.94209 0.80169 0.85802 0.01219 -0.03474 0.18924 1.17437 0.81407 0.75573 0.50069 0.90193 0.91159 0.81200 0.06582 0.02978 0.20622 1.17434 0.81410 0.75250 0.51375 0.91896 0.90347 0.81132 0.13373 0.04097 0.16248 1.17434 0.81436 0.74946 0.66657 0.98428 0.72935 0.92966 0.19882 0.07841 0.19127 0.49969 0.21875 0.50078 0.23072 0.49763 0.21101 0.50718 0.18589 0.51170 0.22855 0.51240 0.22667 0.51241 0.23969 0.51351 0.23192 0.51270 0.24472 -0.9291 -0.5535 -0.9875 1.4645 -95.7535 -108.7203 -117.8056 0.5073 7.6106 -2.0517 11.6730 -1.2938 -10.3791 0.5073 7.6106 -2.0517 92.9652 -21.5396 -26.2130 3.2716 6.1478 -5.5394 44.8262 -8.5910 -8.9128 5.9976 -2878.2169 -2022.7423 -664.6480 212.5523 158.9882 273.3733 -216.6033 101.3584 -224.7156 -792.2619 -658.8718 -451.8962 -97.0143 47.6554 93.5220 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.02916099999993 AuxInfo=1/0/N:14,8,13,12,10,11,9,7,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.4,14.1/rA:23ClClS1P4OOC3CC3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s7;s7;s2s10;s9;s11s12;s6;s8;s8;s8;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.425765 0.000000 4.319523 6.748117 0.000000 4.168294 6.080180 2.060659 0.000000 3.049569 5.219789 3.282390 1.790880 0.000000 5.609819 5.583208 3.220921 1.748116 2.774999 0.000000 2.797786 4.104661 3.737890 2.805824 1.401417 3.491399 0.000000 4.882512 7.540688 3.410925 1.843695 2.694466 2.769612 4.066147 0.000000 1.807894 4.617912 4.217891 3.805863 2.445726 4.793410 1.416578 4.973244 0.000000 4.114900 2.784576 4.472095 3.501629 2.438580 3.493261 1.416165 4.886097 2.447750 0.000000 4.603746 1.822036 5.431224 4.798110 3.712147 4.782155 2.430459 6.254887 2.795885 1.404725 0.000000 2.786609 4.105840 5.245103 5.038901 3.733447 5.806267 2.453884 6.335188 1.408881 2.831744 2.426248 0.000000 4.107633 2.794147 5.787645 5.459742 4.239836 5.811875 2.839876 6.895219 2.446165 2.461786 1.408775 1.412978 0.000000 6.388113 5.308095 3.450220 2.802473 3.847667 1.480238 4.152309 4.118423 5.368953 3.815712 4.832691 6.138345 5.917625 0.000000 5.296354 7.360869 4.302618 2.423475 2.796048 2.821454 4.156063 1.100576 5.198159 4.803825 6.197678 6.516092 6.954749 4.285582 0.000000 5.802800 8.300153 3.597071 2.434316 3.689840 3.055323 5.010041 1.099757 5.930026 5.740112 7.108163 7.273573 7.798348 4.226236 1.806150 0.000000 4.364167 8.022096 3.645843 2.432163 2.864232 3.729624 4.207866 1.099729 4.837929 5.267162 6.567641 6.244057 7.006355 5.042642 1.804049 1.806216 0.000000 4.967223 2.935605 4.638410 3.388539 2.659303 2.866841 2.169884 4.666493 3.433716 1.093523 2.188930 3.924764 3.458020 3.172194 4.440596 5.427242 5.248101 0.000000 2.909986 4.971467 5.888172 5.891290 4.612301 6.803121 3.441369 7.115263 2.169917 3.925269 3.422250 1.093557 2.177504 7.134121 7.359079 8.051021 6.894292 5.018190 0.000000 4.968160 2.931698 6.730096 6.521898 5.332589 6.808140 3.932731 7.985682 3.438859 3.450371 2.181660 2.181555 1.092869 6.790400 8.039089 8.879413 8.091536 4.361387 2.516136 0.000000 6.339080 5.860112 2.809101 2.868864 4.170280 2.141872 4.454009 4.297536 5.485980 4.321077 5.251838 6.253915 6.158743 1.105906 4.722196 4.281761 5.120338 3.907149 7.161984 7.010230 0.000000 6.299031 4.267553 3.925365 3.313193 3.895434 2.127243 3.833640 4.807819 5.022133 3.170796 3.986968 5.576634 5.145522 1.103676 4.883086 5.099719 5.655087 2.524008 6.597733 5.937959 1.807201 0.000000 7.418084 5.937224 4.363676 3.630469 4.731886 2.064181 5.131844 4.612080 6.405130 4.700072 5.697208 7.170611 6.870879 1.100686 4.652547 4.540119 5.634060 3.899450 8.187306 7.712366 1.812800 1.808958 0.000000 0.5050013 0.3141574 0.2247619 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= 184 184 184 184 184 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 33213 LenC2= 6079 LenP2D= 18603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.14D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 183 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2118.82547456077 -2118.89395470136 -0.068480140582 -2119.13399019956 -0.240035498208 -2119.12633844770 0.007651751865 -2119.16522657567 -0.038888127976 -2119.16955876520 -0.004332189526 -2119.16970251790 -0.000143752694 -2119.16973079269 -0.000028274790 -2119.16973196399 -0.000001171303 -2119.16984444521 -0.000112481222 -2119.16984510232 -0.000000657112 -2119.16984457208 0.000000530246 -2119.16984546279 -0.000000890713 -2119.16984547401 -0.000000011225 -2119.16984547502 -0.000000001009 -2119.16984547509 -0.000000000071 -2119.16984547510 -0.000000000010 -2119.16984547511 -0.000000000007 -2119.16984548 18 2.113569161527e+03 -7.820289277487e+03 2.186052477118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 939524096 MDV= 774765336 LenX= 774765336 LenY= 774728795 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.65529478e-01 -2.17774851e-01 -3.88510967e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 16 15 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.007999768 0.046419142 0.013087086 0.008482570 -0.043802313 -0.013142081 0.001665378 -0.009530404 0.085294237 -0.034295072 0.048209458 -0.046497336 0.012938870 0.013645826 -0.018040993 -0.008311496 -0.020046182 -0.020776315 0.015541600 0.002835281 -0.004588657 -0.005777353 0.011309808 -0.007803169 0.006403884 -0.032566410 -0.008677805 -0.001830548 0.000510118 -0.000718203 -0.004479998 0.021097054 0.007790823 0.006703112 0.001808134 0.003941811 0.007207885 -0.000485437 0.002811944 -0.005720780 -0.020856930 -0.011398786 0.002071008 -0.004646117 0.000877089 0.001588569 -0.004174016 0.003350210 0.003114280 -0.003091837 0.002771497 -0.000261281 0.001596877 -0.000747149 0.000627638 0.000707031 0.000417837 0.001668198 -0.001184478 0.000000249 -0.000842456 -0.001124101 0.004240139 0.001758801 -0.001102811 0.003935363 -0.000253041 -0.005527695 0.003872208 0.085294237 0.017963631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2119.20511714517 -2119.20534890963 -0.000231764458 -2119.20534795111 0.000000958527 -2119.20534934869 -0.000001397581 -2119.20575150119 -0.000402152505 -2119.20575316776 -0.000001666571 -2119.20575279006 0.000000377700 -2119.20575330076 -0.000000510702 -2119.20575332452 -0.000000023752 -2119.20575332606 -0.000000001539 -2119.20575332667 -0.000000000614 -2119.20575332669 -0.000000000025 -2119.20575332664 0.000000000052 -2119.20575333 13 2.112275848656e+03 -7.708956447172e+03 2.131270986336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 939524096 MDV= 774765336 LenX= 774765336 LenY= 774728795 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.715437 -100.713293 -88.068937 -76.496903 -18.813337 -18.807780 -9.998847 -9.985385 -9.982836 -9.958066 -9.941221 -9.939296 -9.938843 -9.932986 -9.194429 -9.192138 -7.669588 -7.020286 -7.018297 -7.006413 -7.006066 -7.004081 -7.003486 -6.467842 -5.695844 -5.682545 -5.681789 -4.685137 -4.684753 -4.681627 -0.981675 -0.949155 -0.831967 -0.802698 -0.759668 -0.735385 -0.702024 -0.669228 -0.659695 -0.641950 -0.592216 -0.565478 -0.530915 -0.487514 -0.467228 -0.461939 -0.434265 -0.424980 -0.420699 -0.411888 -0.404321 -0.402543 -0.394477 -0.386011 -0.368568 -0.363371 -0.355933 -0.337889 -0.321510 -0.307240 -0.289049 -0.280824 -0.278410 -0.275709 -0.263591 -0.247455 -0.228147 -0.220179 -0.218215 -0.087050 -0.064529 -0.055657 -0.038999 -0.023783 -0.020505 -0.015662 0.032088 0.070274 0.074244 0.096793 0.104845 0.112037 0.134573 0.137246 0.146203 0.147941 0.157049 0.158851 0.169394 0.180065 0.206272 0.212494 0.221497 0.235309 0.240316 0.256338 0.259730 0.263849 0.281500 0.307709 0.310602 0.326998 0.328959 0.336327 0.352132 0.366456 0.373010 0.374168 0.382629 0.398712 0.401641 0.423873 0.432978 0.452810 0.471234 0.490278 0.492430 0.509285 0.514843 0.526994 0.579647 0.586529 0.589748 0.600240 0.615218 0.617621 0.638424 0.653324 0.678840 0.692510 0.704380 0.713421 0.732354 0.751751 0.764894 0.782932 0.804267 0.838907 0.846375 0.877582 0.881592 0.926682 0.956081 0.963423 0.986058 0.995575 1.013070 1.049381 1.069487 1.070496 1.074879 1.096377 1.115006 1.150540 1.180392 1.185270 1.278880 1.400784 1.525592 1.713309 4.580737 4.654302 4.721882 5.126662 5.139721 5.199572 5.862897 5.871173 5.891505 5.895590 5.902996 5.905724 6.234866 7.286632 8.759720 8.841905 22.220203 22.466200 22.500415 22.539939 22.547100 22.613747 22.643618 22.749011 41.436787 41.529843 166.600171 191.476847 217.658242 217.747616 137.016891 137.016902 121.096292 106.132649 29.116527 29.118585 15.956903 15.956517 15.955625 15.959289 15.955028 15.953622 15.955113 15.953807 21.398115 21.398342 18.392838 20.478987 20.478778 20.497633 20.497664 20.497903 20.498267 15.607043 17.448507 17.469218 17.470071 14.673316 14.672514 14.675000 2.530420 2.636956 1.891434 2.532009 2.595047 1.834214 1.779617 2.340603 1.966218 1.699804 1.671299 1.788269 2.038649 1.844995 1.485750 1.476688 1.589709 1.466741 1.424256 1.341536 1.472121 1.655429 1.289688 1.445182 1.395304 1.655726 1.789666 1.784969 1.856748 2.143149 2.164504 2.342780 2.163783 2.387021 2.253051 1.539617 1.880878 1.778277 1.907873 2.492208 1.664239 2.262205 2.449725 2.600029 2.681030 2.356824 1.980183 1.824703 1.827317 1.433003 1.310593 1.372469 1.769370 1.351915 1.109882 1.174431 1.169586 1.465821 1.241695 1.390244 1.564330 1.353242 1.457976 1.438597 1.437001 1.398810 1.486064 1.455429 1.458898 2.206113 1.614589 1.578426 1.862362 1.830795 1.682089 2.197177 1.845519 2.118154 1.940198 1.927803 1.792273 2.107788 2.171352 2.280581 2.273710 2.610407 2.000643 2.477682 2.732150 2.559529 2.747131 2.375456 3.034127 2.621486 2.330258 3.082392 2.581379 2.833373 3.070842 3.075498 2.848508 2.842865 2.881609 2.704250 2.724769 2.929257 2.784368 2.837132 2.896961 2.912140 2.930874 3.055991 2.955163 2.894957 3.053209 2.943623 3.192451 2.613531 2.730531 2.628939 2.606310 2.643896 3.059303 3.283875 3.200734 3.224514 2.766031 3.069854 5.044186 5.377372 11.815949 11.479441 11.495783 13.836884 13.836356 13.768243 16.522895 16.526915 16.519757 16.576594 16.580109 16.516402 25.379268 29.532714 34.845548 34.877863 57.407120 57.397943 57.398209 57.396048 57.405765 57.395168 57.395787 57.383771 105.850797 105.842451 431.434187 494.980882 561.876982 561.974341 2.112275848656D+03 PT2763.600S 2017-10-25T07:10:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl S P O O C C C C C C C C H H H H H H H H H 0.044107 -0.007696 -0.171374 0.713397 -0.489812 -0.472230 0.535218 -0.863288 -0.380842 -0.285449 -0.121756 -0.172199 -0.225618 -0.516524 0.281559 0.268495 0.291360 0.306934 0.259746 0.260927 0.247900 0.254569 0.242575 0.00000 -18.80778 -9.99885 -9.98538 -9.98284 -9.95807 -9.94122 -9.93930 -9.93884 -9.93299 -9.19443 -9.19214 -7.66959 -7.02029 -7.01830 -7.00641 -7.00607 -7.00408 -7.00349 -6.46784 -5.69584 -5.68255 -5.68179 -4.68514 -4.68475 -4.68163 -0.98167 -0.94916 -0.83197 -0.80270 -0.75967 -0.73538 -0.70202 -0.66923 -0.65970 -0.64195 -0.59222 -0.56548 -0.53091 -0.48751 -0.46723 -0.46194 -0.43427 -0.42498 -0.42070 -0.41189 -0.40432 -0.40254 -0.39448 -0.38601 -0.36857 -0.36337 -0.35593 -0.33789 -0.32151 -0.30724 -0.28905 -0.28082 -0.27841 -0.27571 -0.26359 -0.24746 -0.22815 -0.22018 -0.21822 -0.08705 -0.06453 -0.05566 -0.03900 -0.02378 -0.02050 -0.01566 0.03209 0.07027 0.07424 0.09679 0.10485 0.11204 0.13457 0.13725 0.14620 0.14794 0.15705 0.15885 0.16939 0.18006 0.20627 0.21249 0.22150 0.23531 0.24032 0.25634 0.25973 0.26385 0.28150 0.30771 0.31060 0.32700 0.32896 0.33633 0.35213 0.36646 0.37301 0.37417 0.38263 0.39871 0.40164 0.42387 0.43298 0.45281 0.47123 0.49028 0.49243 0.50928 0.51484 0.52699 0.57965 0.58653 0.58975 0.60024 0.61522 0.61762 0.63842 0.65332 0.67884 0.69251 0.70438 0.71342 0.73235 0.75175 0.76489 0.78293 0.80427 0.83891 0.84637 0.87758 0.88159 0.92668 0.95608 0.96342 0.98606 0.99557 1.01307 1.04938 1.06949 1.07050 1.07488 1.09638 1.11501 1.15054 1.18039 1.18527 1.27888 1.40078 1.52559 1.71331 4.58074 4.65430 4.72188 5.12666 5.13972 5.19957 5.86290 5.87117 5.89150 5.89559 5.90300 5.90572 6.23487 7.28663 8.75972 8.84191 22.22020 22.46620 22.50042 22.53994 22.54710 22.61375 22.64362 22.74901 41.43679 41.52984 166.60017 191.47685 217.65824 217.74762 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 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2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22401 0.97474 1.01010 1.09207 0.92333 1.80297 1.78383 1.80052 0.22716 0.22881 0.22771 0.92771 0.68247 0.89275 0.94650 0.59848 0.92058 0.74384 1.22402 0.97463 1.01036 1.08869 0.93028 1.80249 1.78444 1.80054 0.22734 0.22877 0.22784 0.91993 0.68993 0.89133 0.95514 0.61709 0.93421 0.74114 1.22722 0.97893 1.00901 1.08093 0.93187 1.80405 1.80511 1.78387 0.21110 0.21084 0.21388 0.75474 0.76964 0.50525 0.90137 0.92403 0.37440 0.74236 1.22714 0.95610 1.02517 1.02807 0.51558 1.82687 1.82864 1.83167 0.16710 0.16629 0.16262 0.50676 0.53422 0.61180 0.43237 0.36948 0.32632 1.13241 0.85932 0.94132 0.94083 0.97090 1.23048 1.20838 0.26385 0.46695 0.47239 1.13247 0.85938 0.94202 0.94690 1.27881 0.96271 1.14423 0.51456 0.24972 0.44329 1.17442 0.81401 0.77070 0.27374 0.78690 0.89686 0.85232 -0.05552 -0.10673 0.06081 1.17416 0.81435 0.72237 0.79474 0.92140 0.90720 0.92755 0.19763 0.18791 0.18960 1.17445 0.81394 0.74326 0.70615 0.92921 0.77501 0.84503 0.12489 0.01241 0.19392 1.17434 0.81405 0.75308 0.52428 0.90695 0.88924 0.83583 0.08118 0.09726 0.22241 1.17450 0.81399 0.75138 0.63877 0.92810 0.76501 0.84274 -0.00526 -0.01437 0.17136 1.17439 0.81410 0.75670 0.51173 0.89772 0.89803 0.81727 0.06478 0.03981 0.20783 1.17437 0.81413 0.75397 0.52604 0.91967 0.88949 0.80920 0.13917 0.05006 0.15507 1.17438 0.81440 0.75031 0.67383 0.97584 0.72399 0.92382 0.20221 0.06919 0.16851 0.49839 0.21494 0.50019 0.22809 0.49888 0.21639 0.50578 0.20512 0.50976 0.22800 0.51013 0.22645 0.50498 0.24713 0.51353 0.25148 0.51154 0.24633 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl S P O O C C C C C C C C H H H H H H H H H -0.007572 -0.050856 -0.227391 0.741438 -0.486843 -0.474093 0.532494 -0.836916 -0.318284 -0.298639 -0.066222 -0.182373 -0.231166 -0.476494 0.286675 0.271723 0.284732 0.289104 0.262246 0.263422 0.247888 0.234996 0.242129 0.00000 -3.74013154e-01 -2.39687617e-01 -4.82461558e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9506 -0.6092 -1.2263 1.6669 -95.7806 -109.7702 -118.5183 1.0844 9.1092 -3.8080 12.2425 -1.7472 -10.4953 1.0844 9.1092 -3.8080 98.2723 -32.1425 -35.5858 -1.6322 1.2146 -10.2914 46.0504 -11.6207 -10.8947 9.4837 -3160.2195 -2102.2205 -786.7036 256.0198 235.4886 309.3931 -274.5551 154.0327 -286.5760 -850.5455 -743.0516 -494.6666 -129.5716 67.9140 105.6150 0 -2119.2057533 5.084E-9 9.001E-5 9.1019703,-1.2989693,-7.803001,0.8062576,6.7724695,-2.8311397 C01 [X(C8H9Cl2O2P1S1)] -0.3740132 -0.2396876 -0.4824616 @ 0.000000337 0.000019218 0.000026602 -0.000010809 -0.000035840 -0.000022540 -0.000028983 0.000049533 -0.000040786 0.000023828 0.000126588 -0.000091910 -0.000003762 0.000008458 0.000083917 -0.000181554 -0.000309818 0.000293270 -0.000043446 0.000055539 -0.000023320 0.000047018 0.000032697 0.000022099 0.000027794 -0.000030693 -0.000011734 -0.000037980 0.000017014 0.000053877 0.000007524 0.000043667 0.000003467 -0.000006168 -0.000003300 0.000003424 -0.000005351 -0.000031806 -0.000009092 0.000064845 -0.000136091 -0.000397690 0.000005727 -0.000006362 0.000009174 0.000003608 0.000007151 0.000007218 -0.000016117 0.000000790 -0.000008946 0.000068057 0.000036129 -0.000043223 -0.000003395 -0.000009978 0.000005003 -0.000004689 -0.000001890 -0.000001098 -0.000018873 0.000146519 0.000130517 0.000062759 -0.000103095 0.000115193 0.000049630 0.000125571 -0.000103422 262.02916099999993 AuxInfo=1/0/N:14,8,13,12,10,11,9,7,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.4,14.1/rA:23ClClS1P4OOC3CC3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s7;s7;s2s10;s9;s11s12;s6;s8;s8;s8;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000188701 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H9Cl2O2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.02916099999993 0 1 AuxInfo=1/0/N:14,8,13,12,10,11,9,7,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.4,14.1/rA:23ClClS1P4OOC3CC3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s7;s7;s2s10;s9;s11s12;s6;s8;s8;s8;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6299.inp" -scrdir="/scratch/" chk=000188701-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 000188701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 32 31 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 3 3 0 1 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000409 0.000105 0.165297 0.036058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.582776e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1346.2038419918 190 420 190 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.02916099999993 AuxInfo=1/0/N:14,8,13,12,10,11,9,7,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.4,14.1/rA:23ClClS1P4OOC3CC3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s7;s7;s2s10;s9;s11s12;s6;s8;s8;s8;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.425765 0.000000 4.319523 6.748117 0.000000 4.168294 6.080180 2.060658 0.000000 3.049569 5.219788 3.282390 1.790881 0.000000 5.609819 5.583208 3.220921 1.748116 2.774998 0.000000 2.797786 4.104660 3.737891 2.805825 1.401417 3.491399 0.000000 4.882512 7.540688 3.410925 1.843696 2.694467 2.769613 4.066147 0.000000 1.807893 4.617912 4.217891 3.805864 2.445726 4.793410 1.416578 4.973245 0.000000 4.114900 2.784576 4.472095 3.501630 2.438579 3.493260 1.416165 4.886097 2.447750 0.000000 4.603747 1.822036 5.431225 4.798111 3.712147 4.782155 2.430459 6.254887 2.795886 1.404725 0.000000 2.786608 4.105840 5.245103 5.038901 3.733447 5.806267 2.453884 6.335189 1.408881 2.831744 2.426249 0.000000 4.107632 2.794147 5.787644 5.459742 4.239836 5.811875 2.839875 6.895219 2.446165 2.461786 1.408775 1.412978 0.000000 6.388113 5.308095 3.450220 2.802473 3.847667 1.480238 4.152310 4.118423 5.368953 3.815712 4.832692 6.138345 5.917625 0.000000 5.296353 7.360869 4.302618 2.423475 2.796048 2.821454 4.156063 1.100576 5.198159 4.803825 6.197678 6.516092 6.954748 4.285582 0.000000 5.802800 8.300153 3.597070 2.434316 3.689841 3.055323 5.010042 1.099757 5.930026 5.740113 7.108163 7.273574 7.798348 4.226236 1.806151 0.000000 4.364167 8.022096 3.645843 2.432163 2.864232 3.729624 4.207866 1.099729 4.837929 5.267162 6.567642 6.244058 7.006355 5.042642 1.804049 1.806217 0.000000 4.967223 2.935605 4.638410 3.388539 2.659303 2.866841 2.169885 4.666494 3.433717 1.093523 2.188931 3.924765 3.458021 3.172194 4.440595 5.427242 5.248101 0.000000 2.909986 4.971467 5.888173 5.891291 4.612301 6.803122 3.441369 7.115263 2.169917 3.925270 3.422250 1.093556 2.177504 7.134122 7.359080 8.051022 6.894292 5.018191 0.000000 4.968160 2.931699 6.730096 6.521899 5.332589 6.808139 3.932730 7.985682 3.438859 3.450370 2.181660 2.181555 1.092869 6.790401 8.039089 8.879413 8.091536 4.361387 2.516136 0.000000 6.339079 5.860111 2.809101 2.868863 4.170279 2.141872 4.454009 4.297536 5.485979 4.321076 5.251838 6.253915 6.158742 1.105906 4.722195 4.281760 5.120338 3.907149 7.161984 7.010230 0.000000 6.299031 4.267553 3.925365 3.313193 3.895433 2.127244 3.833641 4.807820 5.022134 3.170797 3.986968 5.576635 5.145523 1.103676 4.883086 5.099719 5.655087 2.524008 6.597734 5.937959 1.807201 0.000000 7.418084 5.937224 4.363676 3.630469 4.731885 2.064181 5.131844 4.612080 6.405130 4.700072 5.697208 7.170611 6.870879 1.100686 4.652547 4.540119 5.634060 3.899450 8.187307 7.712367 1.812800 1.808958 0.000000 C8H9Cl2O2PS 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 0 262.02916099999993 AuxInfo=1/0/N:14,8,13,12,10,11,9,7,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.4,14.1/rA:23ClClS1P4OOC3CC3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s7;s7;s2s10;s9;s11s12;s6;s8;s8;s8;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.5050013 0.3141574 0.2247619 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 33213 LenC2= 6079 LenP2D= 18603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.14D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2118.85877796195 -2118.87950979116 -0.020731829216 -2119.15626678362 -0.276756992461 -2119.12995378183 0.026313001796 -2119.19506581108 -0.065112029251 -2119.20520545010 -0.010139639019 -2119.20562033184 -0.000414881746 -2119.20573560140 -0.000115269557 -2119.20574955303 -0.000013951624 -2119.20575120175 -0.000001648720 -2119.20576799588 -0.000016794137 -2119.20576862026 -0.000000624374 -2119.20576833489 0.000000285366 -2119.20576877736 -0.000000442466 -2119.20576880405 -0.000000026692 -2119.20576880474 -0.000000000693 -2119.20576880490 -0.000000000156 -2119.20576880494 -0.000000000042 -2119.20576880495 -0.000000000015 -2119.20576880 19 2.112275846323e+03 -7.708955569194e+03 2.131270112075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242909. IVT= 129484 IEndB= 129484 NGot= 939524096 MDV= 774765028 LenX= 774765028 LenY= 774728487 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168120528. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.16D-14 1.39D-09 XBig12= 3.14D+02 7.53D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.16D-14 1.39D-09 XBig12= 1.47D+02 1.99D+00. 69 vectors produced by pass 2 Test12= 1.16D-14 1.39D-09 XBig12= 1.05D+00 1.22D-01. 69 vectors produced by pass 3 Test12= 1.16D-14 1.39D-09 XBig12= 1.15D-03 4.48D-03. 58 vectors produced by pass 4 Test12= 1.16D-14 1.39D-09 XBig12= 5.41D-07 7.96D-05. 11 vectors produced by pass 5 Test12= 1.16D-14 1.39D-09 XBig12= 3.84D-11 5.34D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.39D-09 XBig12= 3.62D-15 9.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 348 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.847 -17.260 166.020 7.655 10.746 110.935 302.830 -48.459 319.032 10.287 48.845 251.550 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1123.300S 2017-10-25T07:14:51.000+02:00 -100.71544 -100.71330 -88.06895 -76.49691 -18.81334 -18.80778 -9.99885 -9.98540 -9.98284 -9.95808 -9.94123 -9.93930 -9.93886 -9.93298 -9.19443 -9.19214 -7.66959 -7.02029 -7.01830 -7.00642 -7.00607 -7.00408 -7.00349 -6.46785 -5.69585 -5.68256 -5.68179 -4.68515 -4.68476 -4.68164 -0.98169 -0.94917 -0.83198 -0.80270 -0.75968 -0.73539 -0.70203 -0.66923 -0.65970 -0.64196 -0.59222 -0.56549 -0.53092 -0.48752 -0.46724 -0.46195 -0.43427 -0.42497 -0.42071 -0.41190 -0.40433 -0.40255 -0.39448 -0.38601 -0.36858 -0.36338 -0.35594 -0.33790 -0.32151 -0.30724 -0.28906 -0.28083 -0.27842 -0.27571 -0.26360 -0.24746 -0.22817 -0.22014 -0.21825 -0.08704 -0.06453 -0.05565 -0.03901 -0.02379 -0.02051 -0.01563 0.03214 0.07026 0.07427 0.09679 0.10486 0.11203 0.13457 0.13724 0.14621 0.14794 0.15706 0.15886 0.16944 0.18007 0.20629 0.21256 0.22150 0.23532 0.24033 0.25634 0.25974 0.26383 0.28149 0.30770 0.31069 0.32699 0.32895 0.33628 0.35214 0.36645 0.37294 0.37418 0.38260 0.39864 0.40163 0.42396 0.43295 0.45274 0.47124 0.49028 0.49240 0.50925 0.51489 0.52701 0.57965 0.58658 0.58975 0.60030 0.61532 0.61760 0.63839 0.65327 0.67882 0.69250 0.70438 0.71343 0.73231 0.75173 0.76488 0.78288 0.80422 0.83891 0.84636 0.87761 0.88158 0.92668 0.95609 0.96345 0.98604 0.99559 1.01309 1.04937 1.06950 1.07051 1.07487 1.09637 1.11504 1.15060 1.18043 1.18527 1.27888 1.40076 1.52559 1.71333 4.58072 4.65429 4.72190 5.12669 5.13972 5.19956 5.86285 5.87113 5.89140 5.89557 5.90299 5.90563 6.23485 7.28663 8.75969 8.84188 22.22019 22.46619 22.50041 22.53994 22.54709 22.61374 22.64361 22.74900 41.43679 41.52984 166.60017 191.47684 217.65824 217.74761 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl S P O O C C C C C C C C H H H H H H H H H -0.007584 -0.050791 -0.227711 0.742143 -0.487054 -0.474268 0.532574 -0.836925 -0.318096 -0.298800 -0.066382 -0.182404 -0.231160 -0.476474 0.286692 0.271729 0.284740 0.289058 0.262274 0.263426 0.247902 0.234963 0.242149 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 Cl Cl S P O O C C C C C C C C -0.007584 -0.050791 -0.227711 0.742143 -0.487054 -0.474268 0.532574 0.006236 -0.318096 -0.009742 -0.066382 0.079869 0.032267 0.248539 0.00000 -1.64758186e-01 -5.06600198e-01 -3.82773806e-01 1.81847210e+02 -1.72601794e+01 1.66020230e+02 7.65476846e+00 1.07456524e+01 1.10935035e+02 -25.1359 -17.4594 -5.3371 -0.0013 0.0005 0.0024 10.2881 17.8877 45.8149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.2153 -4.5081 44.0224 57.4337 90.9546 106.7794 133.9160 148.9212 163.2691 166.1579 186.6796 210.3782 226.9154 276.1254 289.4854 309.4814 330.1964 377.7350 424.9570 444.1419 461.3368 518.8398 548.6219 589.5356 624.3397 628.5397 703.0710 706.0652 757.5072 805.2156 871.7464 886.3222 939.9989 954.5831 971.7745 978.8547 1025.2707 1071.9626 1114.3215 1133.2202 1137.0396 1206.7189 1238.0756 1346.3639 1363.4896 1376.0718 1424.6079 1429.9732 1434.0779 1448.6876 1458.6291 1473.2326 1565.7030 1585.0367 2979.4143 3029.7173 3082.5183 3120.4575 3153.9654 3159.1381 3166.2973 3178.1875 3186.3281 5.1031 3.7228 2.8218 1.9727 10.1527 3.3172 5.3887 1.1112 4.8141 5.0700 5.1052 4.2443 4.9341 9.3255 9.3609 23.2342 7.3874 4.8858 6.4265 6.2550 4.1300 7.9759 8.0437 5.8156 7.7713 8.3646 8.4888 4.2990 7.5839 1.3387 4.8292 1.6074 1.3378 3.0586 1.3686 1.8804 7.0475 1.8130 1.2304 1.4824 1.3161 3.3000 1.3200 1.1610 7.6150 4.0626 1.1079 1.0458 1.0453 2.6485 1.0573 1.0527 7.3275 8.4398 1.0303 1.0311 1.1038 1.1036 1.1024 1.1028 1.0890 1.0930 1.0975 0.0008 0.0000 0.0032 0.0038 0.0495 0.0223 0.0569 0.0145 0.0756 0.0825 0.1048 0.1107 0.1497 0.4189 0.4622 1.3111 0.4746 0.4107 0.6838 0.7270 0.5179 1.2650 1.4264 1.1909 1.7848 1.9470 2.4723 1.2627 2.5640 0.5114 2.1622 0.7440 0.6965 1.6421 0.7615 1.0616 4.3648 1.2275 0.9002 1.1216 1.0025 2.8313 1.1921 1.2399 8.3411 4.5325 1.3248 1.2600 1.2666 3.2749 1.3254 1.3462 10.5833 12.4928 5.3887 5.5765 6.1793 6.3314 6.4612 6.4846 6.4323 6.5046 6.5652 0.5215 0.3958 0.0647 0.8258 0.5920 6.9141 1.9802 0.1040 2.1996 3.5126 7.5629 1.1161 4.4125 3.7830 6.7007 0.6106 24.0752 13.2989 14.6320 1.8576 8.9373 33.9484 34.5543 11.4357 87.1539 76.0668 29.3888 0.4502 41.6323 40.0938 148.2593 68.3081 0.2319 142.9112 74.8220 31.2153 60.7151 37.6600 2.1731 13.5472 0.5515 92.6906 1.4990 17.2270 3.3535 47.7537 14.1899 10.8451 12.5169 158.0526 7.0678 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