Gaussian 09 GINC-KIMIK2065 CBGUSER 000233843 EM64L-G09RevD.01 19-Dec-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 283.0652999999998 0 1 AuxInfo=1/0/N:17,12,19,9,10,13,14,11,8,7,5,15,16,6,18,1,2,3,4/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:29ClClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s6s7;s5;s5;s7;s7;s9;s10;s1s13s14;s2s11;s12;s3s4s6;s16s17;s8;s9;s10;s11;s12;s13;s14;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8617.inp" -scrdir="/scratch/" chk=000233843.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 000233843 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 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 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 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 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 R29 R30 1 2 3 3 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 16 17 17 19 15 16 18 29 18 6 9 10 8 18 8 11 12 20 13 21 14 22 16 23 17 24 15 25 15 26 19 19 27 28 1.7248 1.7262 1.3752 0.9978 1.2072 1.4784 1.4044 1.4059 1.341 1.4913 1.4727 1.4029 1.4059 1.0991 1.3969 1.0904 1.3955 1.0945 1.3954 1.0949 1.3973 1.0896 1.3969 1.0902 1.3978 1.0906 1.3964 1.3989 1.0905 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 18 6 6 9 5 5 8 8 8 11 6 6 7 5 5 13 5 5 14 7 7 16 7 7 17 9 9 15 10 10 15 1 1 13 2 2 11 12 12 19 3 3 4 16 16 17 3 5 5 5 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 29 9 10 10 8 18 18 11 12 12 7 20 20 13 21 21 14 22 22 16 23 23 17 24 24 15 25 25 15 26 26 13 14 14 11 19 19 19 27 27 4 6 6 17 28 28 112.5398 119.9603 119.8327 120.2066 122.8399 113.7769 123.3362 120.7471 119.2098 120.0269 125.8466 119.8957 114.2491 120.0678 120.0874 119.8423 120.0979 119.8182 120.0836 118.5646 120.5134 120.921 120.1393 119.9962 119.8615 118.7695 120.6205 120.6098 118.7528 120.609 120.638 118.9432 118.954 122.1027 118.7697 118.9223 122.3079 120.4881 119.8645 119.6474 120.1993 110.6583 129.1232 118.4712 120.7182 120.8107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 29 29 9 9 10 10 6 6 10 10 6 6 9 9 5 5 18 18 5 5 8 8 11 11 12 12 8 8 12 12 8 8 11 11 5 5 21 21 5 5 22 22 7 7 23 23 7 7 24 24 9 9 25 25 10 10 26 26 2 2 11 11 12 12 27 27 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 17 18 18 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 18 18 18 18 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 4 6 8 18 8 18 13 21 13 21 14 22 14 22 7 20 7 20 3 4 3 4 6 20 6 20 16 23 16 23 17 24 17 24 15 25 15 25 15 26 15 26 2 19 2 19 19 27 19 27 1 14 1 14 1 13 1 13 17 28 17 28 16 28 16 28 0.3584 178.9056 -55.2652 127.1544 124.5033 -53.0771 179.3224 -1.2513 -0.4452 178.9811 -179.1677 1.0224 0.6003 -179.2097 -179.659 -0.7939 -2.3095 176.5556 -106.4198 71.9616 76.0135 -105.6051 -56.1805 124.8986 125.2816 -53.6394 -178.6362 1.7245 -0.1102 -179.7495 179.0113 -1.6192 0.4626 179.8321 0.001 179.8631 -179.4267 0.4354 -0.3049 179.8201 179.5045 -0.3705 179.9618 -0.1731 -0.4004 179.4647 -0.5386 179.5031 -179.909 0.1327 -179.8091 0.2985 0.3288 -179.5636 179.9614 -0.1462 -0.1636 179.7288 179.9659 0.0263 0.101 -179.8386 0.2573 -179.8031 -179.7843 0.1553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 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 29 29 29 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= 10153 NPrTT= 51148 LenC2= 8547 LenP2D= 27463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.20D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00383 0.00767 0.01756 0.01779 0.01812 0.01983 0.02033 0.02053 0.02066 0.02072 0.02087 0.02104 0.02110 0.02112 0.02113 0.02122 0.02128 0.02129 0.02131 0.02135 0.02142 0.02145 0.02435 0.02753 0.05903 0.14540 0.15605 0.15848 0.15983 0.15996 0.15998 0.16000 0.16002 0.16013 0.16107 0.17192 0.20579 0.21997 0.22010 0.23099 0.23272 0.23694 0.23830 0.24559 0.24991 0.24999 0.25035 0.25561 0.26653 0.31308 0.32808 0.33615 0.33990 0.34202 0.34477 0.34720 0.34744 0.34775 0.34780 0.34828 0.34855 0.35090 0.37358 0.41461 0.41571 0.41783 0.42320 0.44851 0.45326 0.45445 0.45780 0.46028 0.46128 0.46224 0.47861 0.48617 0.50514 0.53622 0.64186 0.93052 RFO step: Lambda=-3.12715942D-08. 1 2 0.00037916 0.00000007 0.00000006 0.00000005 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 R29 R30 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 A44 A45 A46 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 D63 D64 D65 D66 3.44438 3.45363 2.65094 1.88585 2.36665 2.82751 2.69259 2.69065 2.60231 2.83905 2.78708 2.69492 2.69812 2.07913 2.66436 2.06959 2.66593 2.06706 2.65147 2.06091 2.66166 2.07176 2.66132 2.06671 2.66053 2.06683 2.66211 2.67281 2.06893 2.06638 1.90064 2.08463 2.13462 2.06393 2.09762 2.00511 2.17756 2.18077 2.03879 2.06329 2.32615 1.98900 1.96462 2.11721 2.09058 2.07470 2.11112 2.08986 2.08184 2.08073 2.09903 2.10253 2.11646 2.07921 2.08740 2.07298 2.10646 2.10357 2.07896 2.10190 2.10230 2.07920 2.08195 2.12198 2.06773 2.06904 2.14635 2.10251 2.09626 2.08441 2.11368 1.97783 2.19009 2.05660 2.10861 2.11791 0.00393 3.08816 -0.67168 2.54785 2.47380 -0.58985 3.12427 -0.05810 -0.02106 3.07976 -3.12638 -0.01398 0.01905 3.13146 -3.13951 -0.09532 -0.08400 2.96018 -2.00995 1.07133 1.21366 -1.98824 -0.44460 2.79338 2.72544 -0.31976 -3.14012 -0.04374 -0.02734 3.06904 -3.13612 -0.01081 0.03193 -3.12594 0.00922 3.13087 -3.09196 0.02969 -0.00538 3.12835 -3.11791 0.01582 3.13535 0.00682 0.03906 -3.08947 -0.01536 3.13018 -3.14060 0.00494 3.13581 0.00518 0.01413 -3.11650 -3.13769 -0.00708 0.01177 -3.14081 -3.11840 0.01161 0.01012 3.14013 -0.00583 -3.13578 3.13184 0.00189 -0.00004 -0.00002 0.00001 0.00000 0.00005 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00005 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00008 -0.00003 0.00000 0.00000 0.00002 -0.00013 0.00003 0.00000 0.00003 0.00006 0.00000 0.00002 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00005 0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00010 -0.00006 -0.00004 0.00013 0.00003 -0.00017 0.00003 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00002 -0.00005 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00003 0.00006 -0.00009 0.00003 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00010 -0.00001 -0.00009 0.00003 -0.00002 0.00000 0.00000 0.00004 0.00044 0.00068 0.00051 0.00075 0.00008 0.00010 0.00002 0.00004 -0.00013 -0.00016 -0.00006 -0.00009 -0.00019 0.00010 -0.00044 -0.00015 0.00041 0.00045 0.00064 0.00068 0.00008 -0.00020 0.00007 -0.00021 0.00003 0.00005 0.00004 0.00006 -0.00002 -0.00002 -0.00003 -0.00003 0.00004 0.00005 0.00002 0.00002 0.00004 0.00003 0.00007 0.00006 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00006 -0.00003 -0.00006 -0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00013 -0.00008 0.00000 0.00001 0.00003 0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00003 0.00005 -0.00004 0.00000 0.00013 -0.00006 -0.00008 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00002 0.00003 -0.00005 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00008 0.00003 0.00004 0.00002 -0.00001 -0.00001 0.00006 -0.00004 -0.00022 -0.00041 0.00001 -0.00018 0.00008 0.00005 -0.00014 -0.00017 -0.00006 -0.00006 0.00016 0.00017 -0.00002 -0.00006 0.00019 0.00015 -0.00005 -0.00017 -0.00025 -0.00036 0.00013 0.00017 0.00004 0.00008 -0.00004 -0.00002 0.00005 0.00007 0.00005 0.00002 -0.00003 -0.00006 0.00004 -0.00001 0.00007 0.00001 -0.00009 -0.00006 -0.00009 -0.00006 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00009 0.00003 -0.00003 0.00009 0.00011 -0.00001 0.00008 -0.00005 -0.00003 0.00001 -0.00004 0.00000 0.00006 0.00002 0.00006 0.00002 -0.00021 -0.00011 0.00000 0.00001 0.00004 -0.00010 0.00004 0.00002 0.00006 0.00007 0.00000 -0.00001 0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00005 0.00002 0.00003 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00011 -0.00004 -0.00007 0.00013 0.00001 -0.00014 0.00008 -0.00005 -0.00002 0.00017 -0.00007 -0.00009 0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00007 -0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00009 -0.00003 -0.00006 0.00007 -0.00006 -0.00002 0.00005 0.00009 -0.00014 0.00004 0.00004 -0.00009 0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00004 -0.00003 -0.00001 0.00006 0.00000 0.00022 0.00027 0.00052 0.00056 0.00016 0.00015 -0.00012 -0.00013 -0.00019 -0.00022 0.00011 0.00007 -0.00021 0.00004 -0.00025 -0.00001 0.00036 0.00029 0.00039 0.00032 0.00021 -0.00003 0.00011 -0.00013 -0.00001 0.00002 0.00009 0.00012 0.00003 0.00000 -0.00006 -0.00009 0.00008 0.00003 0.00009 0.00004 -0.00005 -0.00003 -0.00002 0.00000 -0.00002 -0.00003 -0.00006 -0.00007 -0.00003 -0.00002 0.00000 0.00001 -0.00011 -0.00002 -0.00006 0.00003 0.00009 0.00001 0.00008 -0.00001 -0.00006 -0.00001 -0.00006 -0.00001 0.00008 0.00003 0.00007 0.00002 3.44417 3.45352 2.65093 1.88585 2.36669 2.82741 2.69263 2.69067 2.60237 2.83912 2.78708 2.69491 2.69815 2.07913 2.66432 2.06959 2.66592 2.06706 2.65150 2.06091 2.66167 2.07177 2.66138 2.06673 2.66056 2.06684 2.66214 2.67280 2.06893 2.06640 1.90065 2.08474 2.13458 2.06386 2.09775 2.00512 2.17741 2.18085 2.03874 2.06326 2.32632 1.98893 1.96453 2.11722 2.09059 2.07466 2.11115 2.08986 2.08181 2.08080 2.09900 2.10249 2.11645 2.07920 2.08741 2.07306 2.10644 2.10351 2.07904 2.10184 2.10228 2.07924 2.08204 2.12185 2.06777 2.06908 2.14626 2.10252 2.09627 2.08439 2.11370 1.97785 2.19004 2.05664 2.10858 2.11790 0.00399 3.08816 -0.67146 2.54812 2.47432 -0.58929 3.12443 -0.05795 -0.02118 3.07963 -3.12657 -0.01420 0.01916 3.13153 -3.13971 -0.09528 -0.08425 2.96018 -2.00959 1.07162 1.21405 -1.98792 -0.44439 2.79335 2.72556 -0.31989 -3.14013 -0.04372 -0.02725 3.06916 -3.13609 -0.01081 0.03187 -3.12603 0.00930 3.13090 -3.09187 0.02972 -0.00543 3.12832 -3.11793 0.01582 3.13533 0.00679 0.03900 -3.08954 -0.01539 3.13016 -3.14060 0.00495 3.13570 0.00516 0.01407 -3.11647 -3.13759 -0.00707 0.01185 -3.14082 -3.11847 0.01160 0.01006 3.14013 -0.00575 -3.13575 3.13191 0.00191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000011 0.001681 0.000379 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.494109e-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 R29 R30 1 2 3 3 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 16 17 17 19 15 16 18 29 18 6 9 10 8 18 8 11 12 20 13 21 14 22 16 23 17 24 15 25 15 26 19 19 27 28 1.8227 1.8276 1.4028 0.9979 1.2524 1.4963 1.4249 1.4238 1.3771 1.5024 1.4749 1.4261 1.4278 1.1002 1.4099 1.0952 1.4107 1.0938 1.4031 1.0906 1.4085 1.0963 1.4083 1.0937 1.4079 1.0937 1.4087 1.4144 1.0948 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 18 6 6 9 5 5 8 8 8 11 6 6 7 5 5 13 5 5 14 7 7 16 7 7 17 9 9 15 10 10 15 1 1 13 2 2 11 12 12 19 3 3 4 16 16 17 3 5 5 5 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 29 9 10 10 8 18 18 11 12 12 7 20 20 13 21 21 14 22 22 16 23 23 17 24 24 15 25 25 15 26 26 13 14 14 11 19 19 19 27 27 4 6 6 17 28 28 108.8984 119.4407 122.3046 118.2544 120.1848 114.8841 124.7649 124.949 116.8142 118.2176 133.2784 113.9612 112.5646 121.307 119.7813 118.8713 120.9582 119.7401 119.2809 119.2173 120.2657 120.4658 121.2644 119.1299 119.5991 118.7727 120.6915 120.5258 119.1158 120.4298 120.4529 119.1291 119.2872 121.5807 118.4722 118.5471 122.9766 120.4651 120.1068 119.4277 121.1049 113.3211 125.483 117.8345 120.8146 121.3474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 D63 D64 D65 29 29 9 9 10 10 6 6 10 10 6 6 9 9 5 5 18 18 5 5 8 8 11 11 12 12 8 8 12 12 8 8 11 11 5 5 21 21 5 5 22 22 7 7 23 23 7 7 24 24 9 9 25 25 10 10 26 26 2 2 11 11 12 12 27 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 18 18 18 18 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 4 6 8 18 8 18 13 21 13 21 14 22 14 22 7 20 7 20 3 4 3 4 6 20 6 20 16 23 16 23 17 24 17 24 15 25 15 25 15 26 15 26 2 19 2 19 19 27 19 27 1 14 1 14 1 13 1 13 17 28 17 28 16 28 16 0.225 176.9388 -38.4844 145.9813 141.7385 -33.7959 179.0074 -3.329 -1.2064 176.4572 -179.1287 -0.8011 1.0917 179.4192 -179.8805 -5.4615 -4.813 169.6061 -115.1617 61.3827 69.5378 -113.9179 -25.4736 160.0489 156.1563 -18.3211 -179.9157 -2.5061 -1.5665 175.843 -179.6866 -0.6194 1.8296 -179.1033 0.5282 179.3854 -177.1562 1.701 -0.3081 179.2415 -178.6432 0.9063 179.6423 0.3907 2.238 -177.0136 -0.8803 179.346 -179.9431 0.2831 179.6685 0.297 0.8094 -178.5622 -179.7763 -0.4057 0.6743 -179.9551 -178.6713 0.6653 0.5798 179.9164 -0.3341 -179.667 179.4412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 283.0652999999998 AuxInfo=1/0/N:17,12,19,9,10,13,14,11,8,7,5,15,16,6,18,1,2,3,4/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:29ClClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s6s7;s5;s5;s7;s7;s9;s10;s1s13s14;s2s11;s12;s3s4s6;s16s17;s8;s9;s10;s11;s12;s13;s14;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.471075 0.000000 7.415420 4.571855 0.000000 7.032099 5.975136 2.240227 0.000000 4.497714 7.100528 3.329894 3.168610 0.000000 5.975992 5.711594 2.358466 2.439963 1.478351 0.000000 8.256350 3.991115 3.319235 3.813730 3.868394 2.506073 0.000000 6.790802 5.189564 3.094686 3.411332 2.476714 1.341034 1.472714 0.000000 3.988335 7.591494 4.094888 4.462932 1.404444 2.496349 4.520911 3.104544 0.000000 3.987585 8.130676 4.084628 3.170944 1.405883 2.495976 4.871593 3.571060 2.436344 0.000000 9.004053 2.691728 2.926139 4.068829 4.577054 3.166822 1.402918 2.499930 5.135619 5.647909 0.000000 9.074269 4.499858 4.590391 4.643445 4.845794 3.591178 1.405936 2.483230 5.552208 5.671502 2.432869 0.000000 2.694122 8.969691 5.294423 5.459533 2.426884 3.778771 5.881685 4.437039 1.396920 2.811684 6.532394 6.837185 0.000000 2.694996 9.431358 5.286793 4.461616 2.427257 3.777649 6.154735 4.774775 2.812328 1.395486 6.942797 6.932667 2.445468 0.000000 1.724820 9.781056 5.775623 5.435625 2.772898 4.251197 6.556578 5.099639 2.404367 2.403681 7.296155 7.416285 1.396886 1.397763 0.000000 10.387279 1.726182 4.021139 5.047382 5.940423 4.501171 2.405696 3.764973 6.523434 6.948925 1.395394 2.773677 7.920226 8.274308 8.675836 0.000000 10.453998 3.988781 5.348620 5.521397 6.156382 4.816226 2.429367 3.769111 6.861767 6.975006 2.809572 1.397285 8.178859 8.272399 8.783094 2.402001 0.000000 6.724927 5.340328 1.375198 1.207195 2.487451 1.491343 3.023899 2.494117 3.617041 3.012149 3.219265 4.112012 4.779707 4.338126 5.046246 4.389405 5.080654 0.000000 11.065142 2.694667 5.127444 5.711025 6.635687 5.201702 2.813024 4.285371 7.292947 7.548098 2.445406 2.427543 8.670056 8.884909 9.359249 1.396423 1.398949 5.211077 0.000000 6.534441 5.928455 4.095026 4.372182 2.706108 2.115603 2.169467 1.099129 2.965243 3.815824 3.288998 2.804527 4.172443 4.814577 4.935733 4.460136 4.135898 3.488005 4.825769 0.000000 4.851734 7.046624 4.075105 4.910294 2.167248 2.710559 4.232914 2.964326 1.090421 3.424311 4.703547 5.329858 2.157862 3.902695 3.395836 6.059182 6.562049 3.880259 6.886652 2.737123 0.000000 4.857276 8.038619 4.054152 2.565037 2.169065 2.706190 4.868931 3.778746 3.426113 1.094537 5.645316 5.541460 3.906160 2.162559 3.400861 6.841684 6.763509 2.813551 7.351778 4.206661 4.325573 0.000000 8.628964 2.847235 2.239182 3.922003 4.320215 3.032961 2.174108 2.731059 4.759081 5.448511 1.094879 3.428694 6.131584 6.682279 6.947972 2.171637 3.904415 2.935067 3.435947 3.563543 4.279336 5.546096 0.000000 8.749602 5.589458 5.216713 4.922127 4.803410 3.771686 2.166942 2.691346 5.519217 5.482345 3.419807 1.089607 6.687105 6.654119 7.161133 3.863277 2.157722 4.493898 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2.472571 5.196515 6.055617 2.449033 0.000000 2.793669 9.468104 5.680452 5.504436 2.471005 3.828436 5.810145 4.372316 1.409917 2.832061 6.784726 6.484908 0.000000 2.795533 9.693628 5.395693 4.356533 2.466593 3.849687 6.328931 4.894455 2.824510 1.410749 7.122515 7.195176 2.458094 0.000000 1.822690 10.185184 6.049436 5.419554 2.828254 4.324104 6.612455 5.137660 2.425427 2.430066 7.527162 7.360227 1.408312 1.407890 0.000000 10.694535 1.827582 4.272794 5.382826 6.111369 4.653764 2.440455 3.828682 6.702069 7.160002 1.403096 2.786467 8.109091 8.493096 8.889936 0.000000 10.467846 4.100581 5.753986 6.344877 6.255242 5.040584 2.471802 3.785093 6.576730 7.382909 2.833820 1.408492 7.877585 8.565767 8.763879 2.417784 0.000000 6.939863 5.488557 1.402815 1.252378 2.527379 1.502362 3.250232 2.552029 3.768631 2.987985 3.307416 4.579411 4.940844 4.369305 5.161180 4.622913 5.607192 0.000000 11.238460 2.790206 5.505728 6.365955 6.790714 5.414336 2.866671 4.338555 7.251612 7.884887 2.470807 2.450398 8.623149 9.164885 9.471927 1.408729 1.414390 5.643678 0.000000 6.499105 6.222695 4.177411 4.363602 2.594531 2.082663 2.151983 1.100226 2.652881 3.860432 3.463663 2.579770 3.908287 4.813732 4.812938 4.576789 3.980903 3.487195 4.822526 0.000000 4.956236 7.628605 4.545413 5.025559 2.186271 2.727909 4.021933 2.760948 1.095179 3.441061 4.985871 4.691151 2.162964 3.918821 3.413946 6.232610 6.019821 4.075823 6.708786 2.293118 0.000000 4.962554 8.121513 3.919526 2.303497 2.183800 2.783988 5.215120 4.012331 3.440341 1.093841 5.759812 6.237454 3.925750 2.167065 3.419140 7.076643 7.477909 2.705344 7.863852 4.366007 4.352369 0.000000 9.120056 2.905214 2.126103 3.674230 4.526997 3.085325 2.188802 2.833615 5.268914 5.490957 1.090584 3.443965 6.654571 6.831550 7.311466 2.170194 3.923327 2.745946 3.451472 3.857965 4.975424 5.396280 0.000000 8.584486 5.710163 5.550782 5.755384 4.806585 3.970022 2.182767 2.651168 4.924275 5.936109 3.442369 1.096329 6.085069 6.933660 6.978854 3.882789 2.170531 5.010929 3.439873 2.303583 4.434611 6.230787 4.353029 0.000000 2.924284 10.093102 6.517652 6.540116 3.462993 4.703379 6.419050 5.053941 2.181291 3.925562 7.431097 6.971265 1.093654 3.446909 2.178083 8.704506 8.334826 5.890022 9.139897 4.451658 2.497164 5.019289 7.353730 6.496554 0.000000 2.926285 10.467533 6.083016 4.773799 3.457957 4.734611 7.232116 5.836901 3.918206 2.179310 7.971073 8.104656 3.446636 1.093717 2.176979 9.329432 9.453695 5.032674 10.025789 5.807001 5.012457 2.499755 7.638984 7.849196 4.346564 0.000000 11.067430 4.962563 6.826552 7.302509 7.061439 5.947521 3.461366 4.647183 7.284985 8.178260 3.928640 2.174749 8.515465 9.295510 9.426686 3.413107 1.094828 6.607924 2.172738 4.649773 6.700892 8.307212 5.018012 2.499193 8.901097 10.180619 0.000000 12.328284 2.919331 6.437751 7.322670 7.881729 6.494954 3.960054 5.431988 8.337164 8.961869 3.456173 3.448080 9.706034 10.250568 10.564491 2.181381 2.192118 6.650251 1.093483 5.893214 7.769250 8.907079 4.345544 4.351294 10.201412 11.100223 2.521242 0.000000 8.377453 4.896758 0.997946 2.376489 4.258903 3.283644 4.294314 4.076673 5.328647 4.626062 3.658592 5.694444 6.460850 5.889597 6.681109 4.712687 6.416273 1.967394 6.017029 5.112696 5.488906 4.241607 2.664781 6.383143 7.337999 6.441690 7.497239 6.868242 0.000000 0.7928796 0.1138449 0.1041831 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= 208 208 208 208 208 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10153 NPrTT= 51148 LenC2= 8467 LenP2D= 27072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.37D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1646.66581481714 -1646.68708279916 -0.021267982019 -1646.90887360662 -0.221790807463 -1645.77004020570 1.138833400919 -1646.88594003851 -1.115899832806 -1647.01885792045 -0.132917881940 -1647.02215616709 -0.003298246646 -1647.02241601160 -0.000259844504 -1647.02258966587 -0.000173654269 -1647.02259851772 -0.000008851857 -1647.02264833645 -0.000049818730 -1647.02264816575 0.000000170699 -1647.02264850231 -0.000000336554 -1647.02264880750 -0.000000305194 -1647.02264887618 -0.000000068678 -1647.02264887758 -0.000000001404 -1647.02264887771 -0.000000000126 -1647.02264887771 0.000000000001 -1647.02264887773 -0.000000000017 -1647.02264888 19 1.642016429569e+03 -6.854924857016e+03 2.078791425758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 402653184 MDV= 73478911 LenX= 73478911 LenY= 73427394 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.48465803e-01 -2.77909088e-01 4.02723425e-01 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 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.045583516 -0.006310681 0.003248956 0.024481380 -0.009051856 -0.038426100 0.008121628 -0.019513932 -0.021435164 -0.013490346 0.068878386 0.008759415 0.008278701 0.001080072 0.000260034 -0.015026702 0.005666687 -0.006730663 -0.007705495 -0.000708847 0.000816297 0.012609636 -0.011977415 0.012297848 0.002814038 -0.006479413 0.001276568 0.001757231 0.009995038 -0.001979084 -0.000805869 -0.002397597 -0.007631147 -0.001342818 -0.000576110 0.007743883 -0.000112850 -0.007590137 0.000126429 -0.002072336 0.007088751 0.000416649 0.021729541 0.002937010 -0.001508808 -0.012450606 0.004873144 0.020323723 0.003907038 0.003283383 0.009500758 0.011852306 -0.043795717 -0.000710203 0.007664971 0.001619779 0.002180214 -0.004821217 0.002928542 0.000572915 0.002267398 -0.001867047 -0.000834031 0.000008278 -0.000019399 0.000239292 0.001554612 -0.000412925 0.002769531 -0.002703163 0.000451511 0.002921177 -0.001774825 -0.002076615 -0.000167164 -0.001962245 0.001282325 0.000550661 0.001833453 0.000972172 0.002437462 0.002981533 -0.000018006 -0.000593643 -0.002009754 0.001738896 0.003574195 0.068878386 0.013094190 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1647.04397086637 -1647.04398901959 -0.000018153224 -1647.04398825942 0.000000760172 -1647.04398920362 -0.000000944202 -1647.04398922925 -0.000000025627 -1647.04398924340 -0.000000014148 -1647.04398924458 -0.000000001183 -1647.04398924468 -0.000000000097 -1647.04398924467 0.000000000011 -1647.04398924 9 1.640877409895e+03 -6.784378658858e+03 2.044067297033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 402653184 MDV= 73478911 LenX= 73478911 LenY= 73427394 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 V V V V -100.709279 -100.708343 -18.831589 -18.789076 -10.061588 -9.977898 -9.977080 -9.953057 -9.945460 -9.943619 -9.940112 -9.932874 -9.931508 -9.930768 -9.930530 -9.929582 -9.927789 -9.926411 -9.924923 -9.188288 -9.187368 -7.014020 -7.013103 -7.000394 -6.999937 -6.999428 -6.999069 -1.037918 -0.956860 -0.821855 -0.819566 -0.787607 -0.772983 -0.747493 -0.709524 -0.700514 -0.683361 -0.666147 -0.630622 -0.583635 -0.574605 -0.563310 -0.546798 -0.525213 -0.488414 -0.481472 -0.458224 -0.440336 -0.434618 -0.428883 -0.426049 -0.418978 -0.409025 -0.398173 -0.395055 -0.388221 -0.380305 -0.365338 -0.360306 -0.353162 -0.345739 -0.332067 -0.329728 -0.325707 -0.316016 -0.301159 -0.293838 -0.279616 -0.274669 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|28 H 1S|2S|29 H 1S|2S 0.74383 1.22402 0.97461 1.01035 1.08836 0.92817 1.78302 1.80267 1.80183 0.22882 0.22733 0.22786 0.67246 0.92212 0.90639 0.58582 0.95856 0.96552 0.74383 1.22402 0.97463 1.01030 1.08752 0.93148 1.79588 1.80215 1.78950 0.22784 0.22793 0.22837 0.83592 0.90947 0.75426 0.83035 0.97673 0.71635 1.13239 0.85934 0.95470 0.89976 1.21416 1.19515 1.03007 0.45963 0.41375 0.25944 1.13255 0.85913 0.97750 0.86869 1.06794 1.04648 1.25543 0.37365 0.21007 0.43065 1.17437 0.81389 0.75234 0.46201 0.89172 0.90568 0.79867 -0.12859 -0.18889 0.20083 1.17432 0.81389 0.74991 0.44519 0.91375 0.82931 0.86156 -0.06395 0.11757 -0.04148 1.17438 0.81391 0.75710 0.42741 0.90270 0.77804 0.91606 -0.14547 0.20782 -0.28610 1.17440 0.81386 0.75232 0.59515 0.91231 0.78974 0.89906 0.03000 0.22368 0.17919 1.17439 0.81399 0.75312 0.55732 0.92284 0.91095 0.77463 0.11395 0.12964 0.23058 1.17439 0.81399 0.75323 0.57182 0.90602 0.93256 0.77244 0.02112 0.19846 0.22628 1.17434 0.81389 0.75084 0.57183 0.90228 0.76406 0.95968 -0.05242 0.21980 0.23038 1.17439 0.81403 0.75320 0.55722 0.92833 0.76113 0.91939 0.11190 0.24725 0.14323 1.17438 0.81407 0.75255 0.52787 0.90706 0.92031 0.79058 -0.02165 0.12830 0.22460 1.17438 0.81406 0.75302 0.52785 0.93174 0.90121 0.78394 0.08255 0.04306 0.19770 1.17452 0.81397 0.75173 0.64936 0.75978 0.93688 0.83241 -0.04003 0.01255 0.22000 1.17451 0.81390 0.74808 0.66982 0.89087 0.82127 0.81849 -0.03545 0.24964 -0.03949 1.17441 0.81413 0.75492 0.53453 0.91938 0.75683 0.93101 -0.00886 0.23654 0.11274 1.17465 0.81373 0.80106 0.34068 0.73194 0.86100 0.83612 0.17077 0.08498 0.13712 1.17439 0.81408 0.75487 0.53611 0.95186 0.76711 0.89245 0.16274 0.22228 -0.03217 0.51405 0.25559 0.51494 0.22970 0.50964 0.20480 0.50708 0.17738 0.51517 0.24744 0.51136 0.23102 0.51107 0.23115 0.51470 0.24811 0.51104 0.22777 0.46966 0.14366 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 28 29 Cl Cl O O C C C C C C C C C C C C C C C H H H H H H H H H H -0.051744 -0.066522 -0.418388 -0.222099 0.317969 0.199944 0.454141 -0.369712 -0.381418 -0.370296 -0.334687 -0.410078 -0.218076 -0.209499 -0.111172 -0.111628 -0.225628 0.047937 -0.243715 0.230358 0.255356 0.285563 0.315536 0.237391 0.257621 0.257777 0.237189 0.261196 0.386684 0.00000 5.16830448e-01 -4.73849953e-01 5.14699804e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3137 -1.2044 1.3082 2.2108 -134.4671 -126.3810 -113.6470 -1.7773 9.2437 -5.6409 -9.6354 -1.5493 11.1847 -1.7773 9.2437 -5.6409 108.3575 -33.8105 16.3780 -16.0991 12.7298 49.1503 36.0258 3.3684 18.0593 -1.9172 -10885.3877 -710.4399 -1041.5158 -341.2295 671.8536 -151.2210 253.1087 350.1426 165.6628 -1832.3030 -1935.0944 -323.3129 32.0527 79.4503 -51.0205 0 -1647.0439892 9.103E-9 1.757E-5 -7.1636997,-1.1518682,8.3155679,-1.321396,6.8724407,-4.1938543 C01 [X(C15H10Cl2O2)] 0.5168304 -0.47385 0.5146998 @ 0.000037897 0.000002546 -0.000006528 -0.000010836 -0.000000975 0.000012141 -0.000004491 -0.000006814 -0.000010746 -0.000022364 0.000042822 -0.000002024 0.000032719 0.000006227 0.000007371 -0.000058495 -0.000010660 0.000009329 -0.000000356 -0.000008433 -0.000019032 0.000031986 0.000015476 0.000000355 -0.000018119 -0.000014959 0.000000698 -0.000008551 0.000004773 -0.000007122 -0.000009263 -0.000004609 0.000024875 0.000001674 -0.000001390 0.000012090 0.000032429 0.000009679 -0.000003144 0.000029690 -0.000004412 -0.000003701 -0.000083792 -0.000013912 0.000015957 0.000033255 0.000009515 -0.000040355 0.000003707 0.000005632 -0.000002787 0.000020557 -0.000032619 0.000001934 -0.000014267 -0.000002952 0.000014151 0.000000633 -0.000001796 -0.000000927 -0.000000543 -0.000001115 0.000000188 0.000001522 -0.000000390 -0.000004630 0.000004715 -0.000000198 0.000003115 -0.000001281 0.000002898 0.000000064 -0.000002117 -0.000005029 0.000003763 -0.000002504 0.000002875 0.000000533 0.000002778 0.000004115 0.000000245 0.000004631 0.000002025 -0.000001287 -0.000001212 0.000001680 -0.000004527 283.0652999999998 AuxInfo=1/0/N:17,12,19,9,10,13,14,11,8,7,5,15,16,6,18,1,2,3,4/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:29ClClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s6s7;s5;s5;s7;s7;s9;s10;s1s13s14;s2s11;s12;s3s4s6;s16s17;s8;s9;s10;s11;s12;s13;s14;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000233843 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H10Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.0652999999998 0 1 AuxInfo=1/0/N:17,12,19,9,10,13,14,11,8,7,5,15,16,6,18,1,2,3,4/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:29ClClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s6s7;s5;s5;s7;s7;s9;s10;s1s13s14;s2s11;s12;s3s4s6;s16s17;s8;s9;s10;s11;s12;s13;s14;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9418.inp" -scrdir="/scratch/" chk=000233843-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 000233843 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 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 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 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 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| 0.000104 0.000038 0.070201 0.020738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.230608e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1452.3899603925 226 520 226 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 29 29 29 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 0 0 283.0652999999998 AuxInfo=1/0/N:17,12,19,9,10,13,14,11,8,7,5,15,16,6,18,1,2,3,4/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:29ClClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s6s7;s5;s5;s7;s7;s9;s10;s1s13s14;s2s11;s12;s3s4s6;s16s17;s8;s9;s10;s11;s12;s13;s14;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.997458 0.000000 7.796181 4.775507 0.000000 7.106590 6.132966 2.313340 0.000000 4.650942 7.382999 3.494335 3.119267 0.000000 6.146737 5.907392 2.427687 2.451499 1.496254 0.000000 8.391550 4.117390 3.493250 4.160942 3.932658 2.618448 0.000000 6.920046 5.355955 3.162697 3.513220 2.491408 1.377086 1.474860 0.000000 4.104078 8.063678 4.471235 4.513846 1.424858 2.522855 4.428962 2.998419 0.000000 4.108616 8.326518 4.108147 3.022046 1.423833 2.557959 5.088005 3.716832 2.445056 0.000000 9.337652 2.784543 3.051354 4.194707 4.736558 3.275092 1.426090 2.572677 5.376018 5.795223 0.000000 9.059719 4.613873 4.917886 5.372538 4.903225 3.787837 1.427783 2.472570 5.196514 6.055617 2.449032 0.000000 2.793669 9.468105 5.680452 5.504436 2.471004 3.828436 5.810145 4.372316 1.409918 2.832060 6.784726 6.484908 0.000000 2.795533 9.693629 5.395693 4.356533 2.466593 3.849687 6.328931 4.894455 2.824510 1.410748 7.122515 7.195175 2.458093 0.000000 1.822690 10.185185 6.049436 5.419553 2.828253 4.324104 6.612454 5.137659 2.425428 2.430065 7.527161 7.360227 1.408312 1.407889 0.000000 10.694534 1.827583 4.272793 5.382825 6.111369 4.653764 2.440455 3.828682 6.702069 7.160002 1.403096 2.786467 8.109090 8.493096 8.889935 0.000000 10.467846 4.100581 5.753985 6.344876 6.255243 5.040584 2.471802 3.785093 6.576730 7.382909 2.833820 1.408492 7.877585 8.565767 8.763879 2.417785 0.000000 6.939864 5.488557 1.402814 1.252378 2.527380 1.502363 3.250232 2.552030 3.768631 2.987986 3.307416 4.579410 4.940844 4.369306 5.161180 4.622913 5.607192 0.000000 11.238460 2.790206 5.505728 6.365955 6.790715 5.414337 2.866672 4.338555 7.251613 7.884887 2.470807 2.450398 8.623149 9.164885 9.471927 1.408729 1.414390 5.643679 0.000000 6.499105 6.222696 4.177411 4.363601 2.594531 2.082663 2.151983 1.100225 2.652881 3.860432 3.463662 2.579770 3.908287 4.813732 4.812937 4.576789 3.980904 3.487195 4.822527 0.000000 4.956236 7.628605 4.545412 5.025558 2.186271 2.727908 4.021932 2.760948 1.095178 3.441060 4.985870 4.691151 2.162964 3.918820 3.413946 6.232610 6.019821 4.075823 6.708787 2.293117 0.000000 4.962554 8.121514 3.919526 2.303497 2.183801 2.783988 5.215120 4.012331 3.440342 1.093842 5.759812 6.237454 3.925750 2.167065 3.419140 7.076643 7.477909 2.705345 7.863852 4.366007 4.352369 0.000000 9.120056 2.905214 2.126103 3.674230 4.526997 3.085326 2.188802 2.833615 5.268914 5.490958 1.090584 3.443964 6.654571 6.831550 7.311466 2.170193 3.923327 2.745946 3.451472 3.857965 4.975424 5.396281 0.000000 8.584486 5.710163 5.550782 5.755384 4.806585 3.970021 2.182766 2.651167 4.924274 5.936109 3.442369 1.096329 6.085069 6.933659 6.978853 3.882789 2.170532 5.010929 3.439873 2.303583 4.434611 6.230787 4.353028 0.000000 2.924283 10.093103 6.517652 6.540116 3.462992 4.703378 6.419050 5.053941 2.181291 3.925561 7.431097 6.971265 1.093654 3.446908 2.178083 8.704505 8.334826 5.890022 9.139897 4.451658 2.497165 5.019289 7.353730 6.496553 0.000000 2.926285 10.467534 6.083016 4.773799 3.457957 4.734611 7.232115 5.836901 3.918206 2.179310 7.971073 8.104655 3.446636 1.093718 2.176978 9.329431 9.453695 5.032675 10.025789 5.807001 5.012456 2.499755 7.638984 7.849195 4.346563 0.000000 11.067429 4.962563 6.826551 7.302508 7.061439 5.947521 3.461366 4.647183 7.284985 8.178260 3.928639 2.174749 8.515464 9.295510 9.426686 3.413107 1.094828 6.607923 2.172738 4.649773 6.700892 8.307212 5.018012 2.499193 8.901097 10.180618 0.000000 12.328284 2.919331 6.437751 7.322669 7.881729 6.494954 3.960055 5.431988 8.337164 8.961869 3.456173 3.448080 9.706034 10.250567 10.564491 2.181381 2.192118 6.650251 1.093483 5.893214 7.769250 8.907079 4.345543 4.351295 10.201412 11.100223 2.521242 0.000000 8.377452 4.896758 0.997946 2.376489 4.258903 3.283644 4.294313 4.076672 5.328646 4.626062 3.658591 5.694443 6.460849 5.889596 6.681108 4.712687 6.416273 1.967393 6.017029 5.112695 5.488905 4.241607 2.664781 6.383143 7.337999 6.441690 7.497238 6.868242 0.000000 C15H10Cl2O2 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 0 0 283.0652999999998 AuxInfo=1/0/N:17,12,19,9,10,13,14,11,8,7,5,15,16,6,18,1,2,3,4/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:29ClClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s6s7;s5;s5;s7;s7;s9;s10;s1s13s14;s2s11;s12;s3s4s6;s16s17;s8;s9;s10;s11;s12;s13;s14;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7928796 0.1138449 0.1041831 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= 10153 NPrTT= 51148 LenC2= 8467 LenP2D= 27072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.37D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 205 205 205 206 206 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1646.71269272511 -1646.68184777016 0.030844954957 -1646.89213019517 -0.210282425015 -1646.06765424095 0.824475954221 -1646.96139867398 -0.893744433031 -1647.03462077571 -0.073222101730 -1647.04319261333 -0.008571837620 -1647.04366290972 -0.000470296390 -1647.04381814387 -0.000155234149 -1647.04382836383 -0.000010219959 -1647.04394263533 -0.000114271499 -1647.04394119885 0.000001436479 -1647.04394288669 -0.000001687842 -1647.04394301774 -0.000000131051 -1647.04394310806 -0.000000090321 -1647.04394311297 -0.000000004911 -1647.04394311332 -0.000000000341 -1647.04394311335 -0.000000000037 -1647.04394311334 0.000000000008 -1647.04394311 19 1.640877665411e+03 -6.784379005569e+03 2.044067436652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 402653184 MDV= 73478543 LenX= 73478543 LenY= 73427026 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= 25651 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857026. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.26D-14 1.11D-09 XBig12= 1.01D+03 2.56D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.26D-14 1.11D-09 XBig12= 1.32D+02 2.52D+00. 87 vectors produced by pass 2 Test12= 1.26D-14 1.11D-09 XBig12= 9.43D-01 1.47D-01. 87 vectors produced by pass 3 Test12= 1.26D-14 1.11D-09 XBig12= 1.24D-03 4.90D-03. 77 vectors produced by pass 4 Test12= 1.26D-14 1.11D-09 XBig12= 2.63D-07 4.13D-05. 20 vectors produced by pass 5 Test12= 1.26D-14 1.11D-09 XBig12= 3.55D-11 4.27D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.11D-09 XBig12= 8.21D-15 6.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 448 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.948 -10.751 174.442 -2.405 2.784 103.132 638.468 -39.916 362.739 -15.551 19.482 202.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1892.700S 2017-12-19T04:05:07.000+01:00 -100.70927 -100.70835 -18.83160 -18.78909 -10.06160 -9.97790 -9.97707 -9.95304 -9.94546 -9.94360 -9.94010 -9.93287 -9.93150 -9.93077 -9.93052 -9.92957 -9.92779 -9.92641 -9.92491 -9.18828 -9.18738 -7.01401 -7.01311 -7.00039 -6.99993 -6.99943 -6.99908 -1.03793 -0.95687 -0.82185 -0.81956 -0.78760 -0.77298 -0.74749 -0.70952 -0.70051 -0.68336 -0.66614 -0.63062 -0.58363 -0.57460 -0.56331 -0.54680 -0.52521 -0.48841 -0.48147 -0.45823 -0.44033 -0.43462 -0.42888 -0.42605 -0.41898 -0.40903 -0.39817 -0.39505 -0.38822 -0.38030 -0.36534 -0.36030 -0.35317 -0.34574 -0.33207 -0.32973 -0.32571 -0.31601 -0.30116 -0.29385 -0.27961 -0.27466 -0.27448 -0.25684 -0.24879 -0.24296 -0.23352 -0.21194 -0.10895 -0.07074 -0.05981 -0.05632 -0.04846 -0.02176 -0.02002 -0.01010 0.02652 0.07583 0.07961 0.08956 0.09791 0.11087 0.11620 0.12096 0.13430 0.13963 0.14836 0.15739 0.15932 0.17140 0.18141 0.19014 0.19210 0.19788 0.21539 0.22313 0.22782 0.23340 0.24830 0.25626 0.26600 0.27869 0.28523 0.28750 0.29351 0.29753 0.31097 0.31947 0.32507 0.32796 0.33379 0.33686 0.35045 0.35506 0.35669 0.36040 0.36321 0.37121 0.37623 0.38189 0.38878 0.38937 0.39596 0.39978 0.40619 0.41540 0.42061 0.43558 0.44197 0.44760 0.45675 0.46946 0.47657 0.47967 0.49312 0.50702 0.51604 0.52676 0.54404 0.55202 0.56330 0.58091 0.59746 0.60194 0.60893 0.61079 0.62317 0.64013 0.65313 0.66922 0.67494 0.68209 0.68583 0.70353 0.71516 0.74047 0.74995 0.76461 0.76798 0.78508 0.79123 0.81181 0.82688 0.85995 0.87403 0.88435 0.90702 0.91247 0.93629 0.96023 0.97313 0.98445 0.99150 1.02408 1.03693 1.05521 1.07896 1.09102 1.10645 1.13549 1.16565 1.18372 1.20117 1.22778 1.25086 1.31203 1.34687 1.39887 1.42376 1.45342 1.61823 1.71150 5.86894 5.86998 5.90035 5.90293 5.90374 5.90574 8.79738 8.81476 22.22890 22.37140 22.45123 22.50216 22.51741 22.54021 22.55314 22.58842 22.62124 22.66213 22.67736 22.68384 22.74016 22.76236 22.76442 41.43611 41.51519 217.69866 217.71817 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 28 29 Cl Cl O O C C C C C C C C C C C C C C C H H H H H H H H H H -0.051723 -0.066558 -0.418375 -0.222000 0.318057 0.200266 0.454080 -0.369851 -0.381526 -0.370306 -0.334641 -0.410038 -0.217996 -0.209569 -0.111244 -0.111542 -0.225625 0.047635 -0.243710 0.230378 0.255383 0.285559 0.315513 0.237366 0.257586 0.257798 0.237189 0.261197 0.386696 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 C C C C C C C C C C C C C C C -0.051723 -0.066558 -0.031679 -0.222000 0.318057 0.200266 0.454080 -0.139473 -0.126143 -0.084747 -0.019129 -0.172672 0.039590 0.048229 -0.111244 -0.111542 0.011564 0.047635 0.017487 0.00000 4.51281734e-01 -7.27661891e-01 -1.52556881e-01 3.67947862e+02 -1.07505500e+01 1.74441871e+02 -2.40528388e+00 2.78419858e+00 1.03132422e+02 -6.3226 -4.4218 -0.0015 0.0005 0.0006 0.9512 17.6435 19.7103 43.6290 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 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|A|A|A|A|A|A 17.5882 19.5826 43.6190 56.3040 74.4367 100.7589 130.0847 163.7186 179.4318 186.8330 239.3015 256.1996 283.5374 310.5989 348.6747 360.2717 389.5047 408.1686 411.6158 441.5530 478.0643 521.4309 552.8976 574.9855 603.6796 623.3650 652.9057 672.7594 682.0393 690.8131 715.2369 733.0156 764.8932 791.4761 825.1017 840.7021 861.9372 891.9989 913.1038 931.6783 943.0806 956.6027 978.0249 980.9792 984.8405 998.4258 1061.8960 1077.4459 1081.4316 1094.3065 1117.4034 1182.0152 1196.0254 1203.3831 1243.4967 1278.2709 1299.4555 1300.6844 1347.0315 1370.6154 1391.9553 1400.2921 1431.5046 1462.9662 1476.6342 1562.7013 1569.3615 1589.2901 1602.7232 1604.6319 1645.6479 3090.6145 3130.5071 3143.8144 3154.6487 3157.6100 3172.1270 3176.7882 3177.4027 3195.9616 3484.8943 10.9961 9.9563 4.9438 6.0337 7.8985 11.2677 7.8320 9.0241 7.0466 5.0160 8.7087 8.4853 4.8889 6.4068 5.5315 4.3526 10.7926 7.7883 2.9813 3.1574 4.0709 3.1444 4.3246 4.9790 3.1637 5.9264 1.9544 5.6719 5.3869 2.2882 3.9553 5.3518 3.9861 1.6024 1.4239 1.3923 5.4387 1.4038 1.3910 1.7234 3.1610 1.4645 1.3480 1.3742 5.4303 4.2052 3.0756 2.4840 2.0894 1.6357 1.3767 1.1618 1.1391 2.0635 2.6405 2.0007 1.3781 1.2743 3.4028 5.4455 3.4101 3.0103 2.2655 2.3065 2.3799 6.3523 7.0923 6.1076 6.5478 7.1168 8.9599 1.0870 1.0883 1.0889 1.0927 1.0889 1.0959 1.0973 1.0979 1.0924 1.0636 0.0020 0.0022 0.0055 0.0113 0.0258 0.0674 0.0781 0.1425 0.1337 0.1032 0.2938 0.3282 0.2316 0.3642 0.3962 0.3329 0.9647 0.7645 0.2976 0.3627 0.5482 0.5037 0.7789 0.9698 0.6793 1.3568 0.4909 1.5125 1.4764 0.6434 1.1922 1.6943 1.3741 0.5914 0.5711 0.5798 2.3807 0.6581 0.6833 0.8814 1.6564 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