Gaussian 09 GINC-KIMIK2080 CBGUSER 000272357 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 393.15759999999966 0 1 AuxInfo=1/0/N:28,26,27,18,17,22,15,24,25,11,19,20,14,16,10,23,8,12,13,9,7,6,21,1,2,5,4,3/E:(2,3)(8,9)(11,12)(18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.2,27.1/rA:43ClClOO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s7;s6;s8;s8;s1s9;s2s9;s10;s10;s5s14;s11;s15s17;s12;s13;s3s4;s19s20;s21;s23;s23;s24;s25;s26s27;s6;s11;s14;s15;s16;s17;s18;s19;s20;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24576.inp" -scrdir="/scratch/" chk=000272357.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 000272357 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 35 35 16 16 14 12 12 12 12 12 12 12 12 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 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 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 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 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 12 13 6 21 21 7 16 7 9 29 8 10 11 12 13 14 15 17 30 19 20 16 31 18 32 33 18 34 35 22 36 22 37 23 38 24 25 26 39 27 40 28 41 28 42 43 1.7263 1.7208 1.4683 1.3826 1.2128 1.3317 1.385 1.5244 1.5076 1.1255 1.4453 1.4216 1.4289 1.4054 1.4052 1.4291 1.4314 1.3723 1.0964 1.3964 1.4 1.3766 1.0876 1.3719 1.0888 1.0954 1.4257 1.0897 1.0899 1.398 1.0903 1.3959 1.0906 1.479 1.0905 1.4056 1.4027 1.3956 1.0933 1.3972 1.0944 1.4002 1.0891 1.3987 1.0892 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 6 7 3 3 3 7 7 9 5 5 6 7 7 10 6 6 12 8 8 14 8 8 17 1 1 9 2 2 9 10 10 16 10 10 18 5 5 14 11 11 18 15 15 17 12 12 22 13 13 22 3 3 4 19 19 20 21 21 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 6 6 6 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 21 16 7 9 29 9 29 29 6 8 8 10 11 11 12 13 13 14 15 15 17 30 30 9 19 19 9 20 20 16 31 31 18 32 32 14 33 33 18 34 34 17 35 35 22 36 36 22 37 37 4 23 23 20 38 38 24 25 25 26 39 39 27 40 40 28 41 41 28 42 42 27 43 43 118.0144 119.068 105.2895 106.8233 107.691 114.5947 110.1196 111.8306 117.1144 122.8612 120.0226 117.2356 123.8972 118.865 120.7637 122.7178 116.5101 118.9545 119.4635 121.5811 120.5624 119.2564 120.181 120.1331 117.2871 122.5766 120.6984 117.1392 122.1621 119.1885 119.4806 121.3306 120.2464 118.66 121.0936 122.6729 114.5258 122.801 120.4869 120.6814 118.8317 120.3689 120.9061 118.7248 119.1599 120.3491 120.4904 119.4561 120.1164 120.4255 120.9604 110.5507 128.4868 120.1144 119.8914 119.9932 118.0128 121.5797 120.4065 119.6151 119.6263 120.7586 119.5979 119.6277 120.7744 120.0164 119.9359 120.0476 120.0578 119.8405 120.1017 120.3061 119.809 119.8849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 21 21 21 6 6 16 16 7 7 3 3 9 9 29 29 3 3 7 7 29 29 5 5 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 8 8 15 15 8 8 14 14 8 8 30 30 1 1 9 9 2 2 9 9 10 10 31 31 10 10 32 32 11 11 34 34 12 12 36 36 13 13 37 37 3 3 4 4 21 21 25 25 21 21 24 24 23 23 39 39 23 23 40 40 24 24 41 41 25 25 42 42 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 6 6 6 21 21 7 7 16 16 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 16 16 16 16 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 7 9 29 4 23 6 8 14 33 5 8 5 8 5 8 12 13 12 13 12 13 10 11 10 11 14 15 14 15 17 30 17 30 1 19 1 19 2 20 2 20 16 31 16 31 18 32 18 32 18 34 18 34 22 36 22 36 22 37 22 37 5 33 5 33 17 35 17 35 15 35 15 35 20 38 20 38 19 38 19 38 24 25 24 25 26 39 26 39 27 40 27 40 28 41 28 41 28 42 28 42 27 43 27 43 26 43 26 43 119.5006 -118.2628 2.0167 -2.4175 178.0628 -179.3057 1.1865 0.0774 179.877 99.0334 -81.4441 -18.0385 161.484 -145.1397 34.3827 139.3139 -41.781 -104.4946 74.4105 21.7253 -159.3696 -1.6104 177.8497 178.8957 -1.6443 0.7861 -179.5512 -178.7021 0.9605 179.7616 -0.3763 -0.7866 179.0755 1.2136 -179.4596 -177.757 1.5698 -0.7392 179.4412 178.2094 -1.6102 0.3586 -179.8703 -179.2966 0.4745 -0.4822 179.5949 179.1713 -0.7516 0.1199 -179.9322 -179.7409 0.2069 178.7439 -0.9784 -0.6009 179.6767 -179.1352 0.3628 0.6905 -179.8115 -0.8453 179.3716 179.388 -0.3951 -0.1926 179.9636 179.7284 -0.1154 0.3797 -179.7731 -179.5691 0.2781 -0.4044 179.9474 179.3175 -0.3306 0.3601 -179.9921 -179.1364 0.5114 -170.1955 10.1529 10.3307 -169.3209 -179.8241 0.1038 -0.1683 179.7596 179.7469 -0.2897 0.1035 -179.9331 0.1043 -179.9209 -179.8228 0.1521 0.025 179.968 -179.938 0.0051 0.0233 -179.9985 -179.9515 0.0267 -0.0886 179.9332 179.9685 -0.0097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 258 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 43 43 43 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= 21321 NPrTT= 108511 LenC2= 17998 LenP2D= 54701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.33D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00688 0.00825 0.01176 0.01309 0.01510 0.01690 0.01695 0.01735 0.01764 0.01896 0.01935 0.01993 0.02013 0.02018 0.02039 0.02058 0.02078 0.02087 0.02093 0.02095 0.02097 0.02104 0.02106 0.02109 0.02114 0.02119 0.02122 0.02125 0.02127 0.02136 0.02164 0.02195 0.02255 0.02285 0.02355 0.03941 0.05887 0.05956 0.07160 0.09078 0.14944 0.15919 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16012 0.16035 0.18867 0.20172 0.21334 0.21985 0.22001 0.22005 0.22295 0.22399 0.22715 0.23447 0.23529 0.24319 0.24665 0.24896 0.24965 0.24996 0.25009 0.25415 0.26253 0.26817 0.28603 0.29701 0.31078 0.32041 0.32804 0.33597 0.34197 0.34293 0.34341 0.34441 0.34756 0.34764 0.34780 0.34795 0.34832 0.34852 0.34908 0.34918 0.34959 0.35043 0.35119 0.36228 0.37649 0.38208 0.38987 0.40262 0.40974 0.41419 0.41621 0.41762 0.42709 0.43247 0.44886 0.45166 0.45417 0.45709 0.45857 0.46078 0.46180 0.46848 0.48119 0.48621 0.48844 0.49548 0.51051 0.53748 0.57293 0.92976 RFO step: Lambda=-6.90114751D-08. 1 2 0.00150880 0.00000099 0.00000049 0.00000002 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.46204 3.44367 2.83906 2.65714 2.37597 2.54457 2.60984 2.88825 2.87367 2.09006 2.73763 2.73925 2.71045 2.68283 2.68418 2.70755 2.70782 2.63977 2.06658 2.65889 2.66054 2.63380 2.07017 2.63745 2.07176 2.06890 2.70390 2.06981 2.07019 2.66419 2.06536 2.66592 2.06577 2.81309 2.06829 2.68316 2.68279 2.66310 2.06937 2.66565 2.06645 2.67594 2.06978 2.67496 2.06978 2.07099 2.03764 2.07249 1.88714 1.91162 1.85798 1.99882 1.91206 1.89119 2.03869 2.14820 2.09591 2.04814 2.16255 2.07236 2.09685 2.17793 2.00841 2.06308 2.08617 2.13386 2.10223 2.09928 2.08160 2.09362 2.02771 2.16166 2.12217 2.01529 2.14567 2.08298 2.09604 2.10410 2.10141 2.07549 2.10627 2.15080 2.01290 2.11948 2.10660 2.09075 2.08583 2.09741 2.09873 2.08702 2.07112 2.09619 2.11587 2.08538 2.08826 2.10952 2.14697 1.94702 2.18898 2.09392 2.09493 2.09433 2.05983 2.12621 2.09713 2.09295 2.07230 2.11793 2.08780 2.08017 2.11520 2.09389 2.09365 2.09565 2.09825 2.09088 2.09406 2.09633 2.09310 2.09375 2.30207 -1.79221 0.24891 -0.12003 3.04293 3.13984 0.02803 0.00372 -3.14142 1.97014 -1.20028 -0.16627 2.94649 -2.29494 0.81782 2.33197 -0.80788 -1.82814 1.31519 0.31187 -2.82799 -0.03788 3.08614 3.13442 -0.02474 0.01646 -3.13792 -3.10850 0.02031 -3.13645 -0.00832 -0.01266 3.11547 0.04183 -3.12215 -3.10134 0.01787 -0.03520 3.11795 3.10806 -0.02198 0.01217 -3.14133 -3.11627 0.01342 -0.01157 3.13638 3.11670 -0.01853 -0.00392 3.13600 -3.13218 0.00774 3.11759 -0.02246 -0.00239 3.14075 -3.11995 0.01391 0.01075 -3.13859 -0.02375 3.12160 3.12981 -0.00803 -0.00511 -3.13877 3.13001 -0.00366 0.01308 -3.13638 -3.12684 0.00688 -0.01024 3.13722 3.12979 -0.00594 0.00626 -3.14120 -3.12750 0.00823 3.05686 -0.08993 -0.06274 3.07365 3.14150 0.00215 0.00502 -3.13433 -3.14032 -0.00492 -0.00403 3.13137 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0.00004 -0.00006 -0.00016 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00007 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00000 -0.00001 -0.00003 -0.00002 0.00006 -0.00003 -0.00012 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00009 0.00003 -0.00003 -0.00028 -0.00003 0.00010 0.00015 0.00009 0.00006 -0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00011 -0.00009 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00004 -0.00006 -0.00004 0.00002 0.00003 -0.00009 0.00001 0.00009 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00006 0.00005 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00005 -0.00009 0.00007 0.00002 0.00003 -0.00007 0.00004 0.00002 0.00000 -0.00003 0.00004 -0.00005 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00032 -0.00040 -0.00046 -0.00109 -0.00110 0.00032 0.00001 0.00011 0.00018 0.00025 0.00055 0.00057 0.00087 0.00027 0.00057 -0.00125 -0.00124 -0.00143 -0.00142 -0.00110 -0.00110 -0.00014 -0.00015 -0.00046 -0.00047 0.00015 0.00008 0.00016 0.00010 -0.00001 -0.00017 -0.00003 -0.00019 -0.00023 -0.00017 -0.00024 -0.00018 0.00031 0.00021 0.00032 0.00021 -0.00004 -0.00001 0.00003 0.00006 -0.00009 -0.00008 -0.00016 -0.00014 -0.00005 -0.00008 0.00010 0.00008 0.00006 0.00000 0.00000 -0.00006 -0.00017 -0.00016 -0.00008 -0.00006 -0.00009 -0.00016 -0.00013 -0.00020 0.00001 0.00002 -0.00001 0.00001 0.00007 0.00005 0.00009 0.00008 0.00015 0.00007 0.00021 0.00013 -0.00011 -0.00004 -0.00013 -0.00005 0.00009 0.00006 0.00008 0.00005 0.00001 -0.00004 0.00004 -0.00001 -0.00004 -0.00011 -0.00007 -0.00014 0.00001 0.00003 0.00007 0.00008 0.00005 0.00003 0.00012 0.00011 -0.00004 -0.00002 -0.00005 -0.00003 0.00001 -0.00001 0.00002 0.00000 3.46204 3.44383 2.83927 2.65713 2.37599 2.54459 2.60982 2.88818 2.87357 2.09011 2.73761 2.73929 2.71039 2.68267 2.68414 2.70754 2.70780 2.63979 2.06656 2.65892 2.66047 2.63378 2.07016 2.63746 2.07174 2.06890 2.70384 2.06981 2.07018 2.66416 2.06535 2.66598 2.06574 2.81297 2.06829 2.68315 2.68279 2.66308 2.06937 2.66563 2.06644 2.67591 2.06977 2.67495 2.06977 2.07098 2.03772 2.07252 1.88711 1.91134 1.85795 1.99892 1.91221 1.89127 2.03875 2.14817 2.09588 2.04815 2.16257 2.07234 2.09696 2.17783 2.00839 2.06308 2.08617 2.13386 2.10224 2.09932 2.08154 2.09357 2.02773 2.16169 2.12208 2.01530 2.14576 2.08299 2.09604 2.10410 2.10142 2.07552 2.10623 2.15080 2.01293 2.11945 2.10661 2.09069 2.08589 2.09740 2.09871 2.08705 2.07109 2.09617 2.11592 2.08529 2.08833 2.10954 2.14700 1.94695 2.18902 2.09394 2.09493 2.09430 2.05986 2.12617 2.09714 2.09295 2.07228 2.11796 2.08779 2.08016 2.11522 2.09389 2.09364 2.09565 2.09825 2.09088 2.09405 2.09634 2.09310 2.09374 2.30174 -1.79261 0.24845 -0.12113 3.04182 3.14016 0.02803 0.00383 -3.14124 1.97039 -1.19973 -0.16570 2.94736 -2.29467 0.81839 2.33073 -0.80912 -1.82957 1.31376 0.31076 -2.82908 -0.03802 3.08599 3.13396 -0.02521 0.01661 -3.13783 -3.10834 0.02040 -3.13646 -0.00850 -0.01268 3.11528 0.04160 -3.12232 -3.10158 0.01769 -0.03489 3.11816 3.10837 -0.02177 0.01213 -3.14133 -3.11624 0.01348 -0.01166 3.13631 3.11654 -0.01867 -0.00397 3.13592 -3.13208 0.00781 3.11765 -0.02246 -0.00239 3.14069 -3.12012 0.01375 0.01067 -3.13865 -0.02384 3.12144 3.12967 -0.00823 -0.00510 -3.13875 3.13001 -0.00365 0.01315 -3.13633 -3.12675 0.00696 -0.01009 3.13729 3.13000 -0.00581 0.00614 -3.14123 -3.12763 0.00818 3.05695 -0.08987 -0.06266 3.07370 3.14152 0.00211 0.00506 -3.13434 -3.14036 -0.00503 -0.00410 3.13123 -0.00199 3.14066 3.13736 -0.00318 0.00009 3.13971 -3.13511 0.00450 -0.00202 -3.14103 3.13852 -0.00049 0.00298 -3.14120 -3.13664 0.00237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000012 0.007878 0.001509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.240316e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 12 13 6 21 21 7 16 7 9 29 8 10 11 12 13 14 15 17 30 19 20 16 31 18 32 33 18 34 35 22 36 22 37 23 38 24 25 26 39 27 40 28 41 28 42 43 1.832 1.8223 1.5024 1.4061 1.2573 1.3465 1.3811 1.5284 1.5207 1.106 1.4487 1.4496 1.4343 1.4197 1.4204 1.4328 1.4329 1.3969 1.0936 1.407 1.4079 1.3937 1.0955 1.3957 1.0963 1.0948 1.4308 1.0953 1.0955 1.4098 1.0929 1.4107 1.0932 1.4886 1.0945 1.4199 1.4197 1.4093 1.0951 1.4106 1.0935 1.416 1.0953 1.4155 1.0953 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 6 7 3 3 3 7 7 9 5 5 6 7 7 10 6 6 12 8 8 14 8 8 17 1 1 9 2 2 9 10 10 16 10 10 18 5 5 14 11 11 18 15 15 17 12 12 22 13 13 22 3 3 4 19 19 20 21 21 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 6 6 6 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 21 16 7 9 29 9 29 29 6 8 8 10 11 11 12 13 13 14 15 15 17 30 30 9 19 19 9 20 20 16 31 31 18 32 32 14 33 33 18 34 34 17 35 35 22 36 36 22 37 37 4 23 23 20 38 38 24 25 25 26 39 39 27 40 40 28 41 41 28 42 42 27 43 43 116.7479 118.7452 108.1254 109.5279 106.4545 114.5239 109.5527 108.357 116.8083 123.083 120.0867 117.3499 123.9051 118.7376 120.1408 124.786 115.0731 118.2059 119.5289 122.2609 120.4486 120.28 119.2669 119.9554 116.1791 123.854 121.5913 115.4677 122.9379 119.3462 120.094 120.5562 120.4019 118.9168 120.6802 123.2317 115.3306 121.4374 120.6992 119.7913 119.5094 120.1725 120.2486 119.5773 118.6664 120.103 121.2306 119.4834 119.6484 120.8666 123.0123 111.5558 125.4194 119.9726 120.0305 119.9961 118.0194 121.8231 120.1568 119.9173 118.7343 121.3482 119.6221 119.1847 121.1922 119.9712 119.9571 120.0717 120.2208 119.7985 119.9805 120.1111 119.9258 119.9629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 21 21 21 6 6 16 16 7 7 3 3 9 9 29 29 3 3 7 7 29 29 5 5 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 8 8 15 15 8 8 14 14 8 8 30 30 1 1 9 9 2 2 9 9 10 10 31 31 10 10 32 32 11 11 34 34 12 12 36 36 13 13 37 37 3 3 4 4 21 21 25 25 21 21 24 24 23 23 39 39 23 23 40 40 24 24 41 41 25 25 42 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 6 6 6 21 21 7 7 16 16 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 16 16 16 16 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 7 9 29 4 23 6 8 14 33 5 8 5 8 5 8 12 13 12 13 12 13 10 11 10 11 14 15 14 15 17 30 17 30 1 19 1 19 2 20 2 20 16 31 16 31 18 32 18 32 18 34 18 34 22 36 22 36 22 37 22 37 5 33 5 33 17 35 17 35 15 35 15 35 20 38 20 38 19 38 19 38 24 25 24 25 26 39 26 39 27 40 27 40 28 41 28 41 28 42 28 42 27 43 27 43 26 43 26 131.8986 -102.6862 14.2617 -6.8775 174.3468 179.8998 1.6059 0.2131 -179.9899 112.8809 -68.7711 -9.5266 168.8214 -131.4903 46.8577 133.6122 -46.2882 -104.7449 75.3548 17.8687 -162.0316 -2.1706 176.8227 179.5892 -1.4175 0.9431 -179.7893 -178.104 1.1636 -179.7053 -0.4768 -0.7251 178.5034 2.3967 -178.8859 -177.6937 1.0238 -2.0167 178.6452 178.0784 -1.2596 0.6974 -179.9847 -178.5491 0.7689 -0.663 179.7016 178.5738 -1.0617 -0.2245 179.6796 -179.4607 0.4433 178.6249 -1.2867 -0.1369 179.9515 -178.7598 0.7968 0.6157 -179.8277 -1.3606 178.8545 179.3247 -0.4602 -0.2925 -179.8384 179.3364 -0.2094 0.7497 -179.7014 -179.1547 0.3942 -0.5868 179.7492 179.3237 -0.3402 0.3586 -179.9773 -179.1925 0.4716 175.1453 -5.1525 -3.5949 176.1072 179.9948 0.1233 0.2875 -179.584 -179.927 -0.2816 -0.2311 179.4143 -0.1144 179.9446 179.7537 -0.1873 0.0027 179.89 -179.6354 0.2519 -0.1137 -179.9668 179.8271 -0.0259 0.1701 -179.9769 -179.717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.15759999999966 AuxInfo=1/0/N:28,26,27,18,17,22,15,24,25,11,19,20,14,16,10,23,8,12,13,9,7,6,21,1,2,5,4,3/E:(2,3)(8,9)(11,12)(18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.2,27.1/rA:43ClClOO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s7;s6;s8;s8;s1s9;s2s9;s10;s10;s5s14;s11;s15s17;s12;s13;s3s4;s19s20;s21;s23;s23;s24;s25;s26s27;s6;s11;s14;s15;s16;s17;s18;s19;s20;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.437296 0.000000 4.299136 2.721496 0.000000 4.302856 4.917409 2.260042 0.000000 4.463993 3.106746 3.206436 4.946457 0.000000 3.049730 3.105809 1.468317 2.708794 2.438774 0.000000 3.896682 3.433847 2.379099 3.744561 1.331713 1.524373 0.000000 4.628443 4.695820 3.160134 3.877185 2.439513 2.572436 1.445332 0.000000 2.718688 2.721157 2.389624 3.756772 2.793765 1.507636 2.551409 3.868375 0.000000 5.752426 5.448459 4.390491 5.251386 2.822453 3.853203 2.447544 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7.323070 7.037398 8.239351 7.068954 8.155345 6.889447 8.828838 8.831204 8.580234 7.738877 8.604429 8.989286 7.843724 4.269112 8.840550 2.790637 2.421431 2.422091 1.400217 1.398738 0.000000 2.545853 4.183436 2.104049 2.186335 3.304593 1.125477 2.184195 2.727912 2.191262 4.113384 2.666084 2.683633 3.466099 4.825399 5.091736 4.474550 3.979824 5.037596 4.067872 4.628820 2.464540 4.862459 3.926611 4.865154 4.693404 6.202387 6.070361 6.710876 0.000000 4.205824 5.423343 2.945493 2.207894 4.107654 2.648595 2.781443 2.185205 4.078549 3.445871 1.096413 4.677255 5.192879 4.636937 3.911892 4.857542 2.144373 3.426693 6.070834 6.482997 2.740821 6.849343 3.982507 4.696692 4.847351 5.987876 6.107032 6.591636 2.020034 0.000000 7.150614 6.085848 5.937862 7.235588 3.409303 5.385849 3.862543 3.440190 6.136502 2.180583 4.631024 6.933041 6.462118 1.087624 2.727615 2.152928 4.882053 4.092532 7.903528 7.490208 6.891798 8.152305 7.673954 8.904864 7.459071 9.816032 8.531899 9.648412 5.898046 5.587158 0.000000 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6.132684 5.848392 4.638606 5.848137 5.407629 5.246877 0.000000 4.081783 4.072199 5.112686 6.029411 4.903315 4.394366 5.237251 6.647654 2.874796 7.589897 7.361035 2.422908 2.434638 7.311877 8.970472 6.067384 8.745600 9.474625 1.409828 1.410746 5.823595 0.000000 6.031799 4.574202 2.393991 2.442597 5.762054 3.785008 4.751038 5.008178 4.542756 6.272357 4.529359 5.512952 4.870542 7.078712 6.956863 6.829643 5.442016 6.604080 6.533544 5.984472 1.488623 6.729603 0.000000 6.800034 5.954014 3.699849 2.894252 7.074961 4.964422 5.977680 6.076738 5.722567 7.350045 5.334750 6.510929 6.139010 8.287839 7.869096 8.134106 6.043237 7.301829 7.497623 7.164725 2.493568 7.782951 1.419868 0.000000 6.865620 4.006803 2.758007 3.710482 5.777782 4.251074 4.994642 5.348462 4.858865 6.437947 5.150038 6.030535 4.804732 7.058964 7.179593 6.747449 6.050903 7.011428 6.943358 5.882237 2.541692 6.868394 1.419670 2.461052 0.000000 8.169263 6.711410 4.841604 4.302233 8.183108 6.213635 7.151518 7.222013 6.909531 8.405337 6.502076 7.763517 7.137422 9.318075 8.855578 9.188063 7.090349 8.270130 8.670667 8.097961 3.793838 8.813652 2.449073 1.409251 2.835941 0.000000 8.223755 5.069126 4.167799 4.886410 7.095298 5.661474 6.355453 6.623151 6.214882 7.623633 6.352151 7.366220 6.031299 8.248206 8.251526 7.990801 7.097339 8.016329 8.197203 6.991744 3.824431 8.019474 2.446411 2.830199 1.410601 2.453586 0.000000 8.800946 6.338385 5.028683 5.124993 8.192820 6.505757 7.313377 7.458901 7.120204 8.526765 6.944563 8.138172 7.092515 9.301072 9.028173 9.125774 7.563082 8.594678 8.983225 8.023321 4.312860 8.920548 2.824819 2.446424 2.450222 1.416044 1.415530 0.000000 2.497400 4.318123 2.102781 2.248406 3.235656 1.106010 2.165812 2.785740 2.143619 4.171505 2.804789 2.611910 3.459981 4.820250 5.180333 4.412219 4.141795 5.170232 4.009754 4.612906 2.472887 4.827890 3.946249 4.890128 4.733638 6.243497 6.121928 6.765867 0.000000 4.441660 5.473135 2.717293 2.486233 4.146077 2.678492 2.805730 2.198857 4.153556 3.479063 1.093588 4.833687 5.243715 4.667009 3.938833 4.885676 2.154286 3.443475 6.233973 6.559756 2.665810 6.978409 3.773502 4.471494 4.627664 5.727595 5.850032 6.318602 2.227310 0.000000 7.156609 6.214810 6.068221 7.619561 3.425578 5.414254 3.887272 3.473563 6.158163 2.197042 4.672383 6.948675 6.535660 1.095489 2.759619 2.166809 4.931421 4.147563 7.939199 7.573881 7.200624 8.220331 8.078993 9.277163 7.991807 10.260712 9.119436 10.190307 5.901690 5.632541 0.000000 7.790112 7.553853 6.430224 7.434595 4.921990 6.030971 4.659102 3.478680 7.214593 2.185046 3.941832 8.003399 7.886302 2.739502 1.096329 4.123712 3.450088 2.170560 9.228710 9.125755 7.186371 9.737007 7.967127 8.897571 8.094600 9.834415 9.117390 9.934769 6.199133 5.035131 2.533991 0.000000 6.105298 4.592522 5.398403 7.243329 2.097560 4.548088 3.308283 3.895086 4.672787 3.446407 5.328640 5.401557 4.711276 2.175512 4.677618 1.094814 6.157948 5.889730 6.086695 5.470909 6.734295 6.115693 7.677553 9.023126 7.487415 10.042703 8.693856 9.897294 5.285956 5.952727 2.521721 4.860031 0.000000 6.546319 7.592178 4.994899 4.608233 5.890985 5.058696 4.700825 3.449795 6.557048 3.935179 2.161341 7.200570 7.602961 5.367134 3.435566 6.147469 1.095298 2.188808 8.607037 8.950947 4.826609 9.394027 5.510103 5.854979 6.266574 6.852819 7.207044 7.469301 4.631807 2.475743 6.010085 4.347955 7.232287 0.000000 7.969669 8.444742 6.477423 6.764551 6.196043 6.346863 5.396823 3.949640 7.781107 3.450418 3.441953 8.508114 8.678780 4.670623 2.165289 5.877573 2.189711 1.095499 9.873381 10.023237 6.748187 10.562454 7.408896 7.982457 7.825440 8.871886 8.732046 9.218089 6.186224 4.335363 4.861219 2.506942 6.828888 2.511092 0.000000 2.850513 5.720043 5.755355 5.947845 5.526315 4.720407 5.615677 6.831633 3.471966 7.830575 7.338522 2.171823 3.900719 7.734312 9.092543 6.663551 8.642891 9.449021 1.092942 3.440966 6.193468 2.186312 7.363997 8.220136 7.885920 9.422495 9.132975 9.835455 4.666026 6.876777 8.655645 9.898741 6.850966 9.181253 10.484441 0.000000 5.713041 2.819363 5.029078 6.571129 4.894256 4.773379 5.405864 6.826662 3.463002 7.636176 7.672259 3.882609 2.167908 7.216649 9.037777 5.930308 9.035889 9.651846 3.438631 1.093157 5.947050 2.183481 6.484060 7.677921 6.163277 8.470575 7.129984 8.228850 5.576037 7.402577 8.053743 9.731250 5.853464 9.755430 10.740069 4.355423 0.000000 4.933266 4.914650 6.172220 7.028935 5.883325 5.488751 6.302623 7.718976 3.969273 8.618020 8.450850 3.419344 3.427969 8.261167 10.009490 6.973424 9.832923 10.546546 2.174854 2.175312 6.841056 1.094491 7.679305 8.686640 7.774193 9.661800 8.852401 9.738305 5.897633 8.063273 9.124015 10.745767 6.906932 10.479990 11.634507 2.524290 2.518793 0.000000 6.473433 6.575392 4.045064 2.556400 7.339395 5.079609 6.157552 6.185301 5.869476 7.511099 5.285763 6.460515 6.493329 8.535513 7.971456 8.422906 5.938651 7.290516 7.474081 7.497175 2.669200 7.938429 2.170294 1.095066 3.443715 2.188799 3.925003 3.448224 4.764356 4.312527 9.543153 9.033969 9.354742 5.621622 7.934924 8.081411 8.124808 8.842551 0.000000 6.602170 3.019307 2.387541 4.010233 4.959674 3.781323 4.359731 4.868146 4.292624 5.863173 4.961659 5.586777 4.062492 6.305172 6.736904 5.891525 5.960524 6.777998 6.469054 5.176298 2.755364 6.283977 2.173765 3.445474 1.093516 3.929295 2.187085 3.448543 4.486425 4.602200 7.218336 7.596635 6.555002 6.362559 7.662066 7.478163 5.397626 7.197626 4.334643 0.000000 8.868366 7.781208 5.820439 4.966760 9.179458 7.132279 8.099003 8.098779 7.834965 9.288059 7.259522 8.592694 8.125123 10.269044 9.651201 10.186966 7.739047 8.953826 9.482806 9.047274 4.666748 9.684026 3.442298 2.174199 3.931216 1.095278 3.445988 2.181545 7.050966 6.445269 11.207880 10.635330 11.067406 7.367333 9.476798 10.167905 9.439123 10.506060 2.525913 5.024566 0.000000 8.957986 5.123517 4.808754 5.847624 7.403694 6.265550 6.822669 7.135359 6.725457 8.005093 7.021903 7.948959 6.340135 8.494797 8.652051 8.205643 7.752208 8.536718 8.704556 7.229059 4.711616 8.371370 3.439475 3.925467 2.173709 3.445446 1.095278 2.180102 6.860412 6.638838 9.297017 9.436888 8.814970 7.945787 9.245645 9.688493 7.212194 9.154628 5.020266 2.521293 4.350094 0.000000 9.883825 7.206700 6.096709 6.199938 9.196407 7.581705 8.352934 8.472380 8.164258 9.483663 7.954374 9.188590 8.056726 10.243120 9.931933 10.088739 8.496791 9.481433 9.987120 8.930211 5.408724 9.857750 3.920738 3.438498 3.441798 2.180507 2.180444 1.095920 7.860744 7.361060 11.094793 10.800642 10.834207 8.363648 10.046624 10.840943 9.053584 10.632250 4.356097 4.355105 2.511602 2.510194 0.000000 0.1625383 0.1440510 0.1045770 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= 313 313 314 314 314 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 21321 NPrTT= 108511 LenC2= 17845 LenP2D= 54089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.64D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 315 315 315 315 315 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2008.73233956231 -2008.76046889971 -0.028129337400 -2008.98744906242 -0.226980162708 -2008.16839729000 0.819051772424 -2009.07421962318 -0.905822333179 -2009.14545146699 -0.071231843818 -2009.15205569998 -0.006604232985 -2009.15232687395 -0.000271173966 -2009.15244013872 -0.000113264777 -2009.15245016759 -0.000010028865 -2009.15277554293 -0.000325375340 -2009.15279266569 -0.000017122760 -2009.15278914119 0.000003524496 -2009.15279309574 -0.000003954545 -2009.15279325263 -0.000000156890 -2009.15279325547 -0.000000002847 -2009.15279325569 -0.000000000216 -2009.15279325574 -0.000000000055 -2009.15279325571 0.000000000038 -2009.15279326 19 2.002591791250e+03 -1.039910079067e+04 3.549448259503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341376 IEndB= 341376 NGot= 402653184 MDV= 402435051 LenX= 402435051 LenY= 402328334 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.69107816e-02 5.84372574e-01 -5.19117320e-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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 17 8 8 7 6 6 6 6 6 6 6 6 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 1 1 1 1 1 -0.021496416 0.008118972 0.041323357 0.012581835 0.023173263 -0.039901185 0.004640670 0.006056393 -0.010528608 -0.007006193 0.003944202 0.068915330 -0.006140035 -0.007033945 -0.008465885 -0.006768053 0.002301009 0.008201409 -0.004546478 0.000585468 0.009740315 0.009895549 -0.005560693 0.004263970 -0.005155751 0.001973492 0.003897209 -0.012303404 0.007228360 -0.006855861 0.014327684 -0.015890397 -0.000008755 0.013882207 -0.005847819 -0.025223802 -0.003632524 -0.019629368 0.016057937 -0.004224610 0.007600785 0.002423721 -0.004209062 -0.007966139 -0.013652833 0.009278781 -0.012426332 -0.004264137 -0.007079072 0.013118128 0.007092452 0.002501232 0.010261634 0.013643754 -0.000412204 -0.009035187 0.003066197 0.003142125 -0.001723226 -0.006351535 0.012296049 0.000401221 -0.048498769 0.001414910 -0.009105221 -0.000640652 -0.004185179 -0.001992089 0.008211293 -0.000690917 0.000178974 0.010061144 -0.007415613 -0.004998260 -0.010480050 0.006493606 0.003954438 0.006928090 -0.000678558 0.000019623 -0.009499294 0.009534925 0.006193710 -0.004084268 0.001396573 -0.005531954 -0.012806198 -0.001723272 0.002752945 0.000094831 -0.004167173 0.001059872 -0.003168780 -0.004067223 0.001778880 -0.002480358 -0.001193722 0.001262527 0.000143865 0.001764077 0.000900334 0.003322562 -0.002554323 0.003123198 0.000547086 -0.000834856 -0.000974093 0.002069144 0.000894887 0.000791262 -0.001983596 0.000626204 -0.002752626 -0.000631353 -0.001242460 -0.000739971 0.001083360 0.000749953 0.000205214 0.001424272 0.002944748 0.001740922 0.002472398 0.000359966 0.000485344 -0.004011431 0.003001119 0.001997146 -0.001446347 0.068915330 0.011588840 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2009.17590790302 -2009.17594208195 -0.000034178927 -2009.17594191950 0.000000162452 -2009.17594223448 -0.000000314983 -2009.17594229095 -0.000000056467 -2009.17594230579 -0.000000014843 -2009.17594230625 -0.000000000457 -2009.17594230630 -0.000000000058 -2009.17594230640 -0.000000000096 -2009.17594231 9 2.001159980691e+03 -1.029823440118e+04 3.499847548789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341376 IEndB= 341376 NGot= 402653184 MDV= 402435051 LenX= 402435051 LenY= 402328334 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.40556 0.86458 0.86870 0.82343 -0.00633 0.12650 0.11796 1.17433 0.81372 0.74986 0.50229 0.87496 0.87903 0.85790 -0.06937 -0.00061 0.02937 1.17433 0.81381 0.75265 0.34936 0.82046 0.89838 0.87929 0.12898 -0.20478 -0.38077 1.17436 0.81386 0.75749 0.41491 0.87211 0.88462 0.84709 -0.15921 -0.05238 0.01512 1.17436 0.81392 0.75357 0.57742 0.89650 0.87668 0.84509 0.18318 0.08198 0.15714 1.17450 0.81376 0.74127 0.77135 0.81722 0.94613 0.76436 0.21475 0.09728 0.02170 1.17449 0.81375 0.74198 0.76576 0.83979 0.85940 0.82747 0.21168 0.04317 0.00470 1.17437 0.81398 0.75239 0.55505 0.89009 0.88546 0.84391 0.19671 0.09048 0.12851 1.17438 0.81401 0.75189 0.56285 0.88674 0.87161 0.85526 0.19377 0.12157 0.18407 1.17440 0.81413 0.76599 0.50033 0.83442 0.90051 0.85510 0.15616 0.18160 0.20363 1.17441 0.81408 0.75378 0.54896 0.86375 0.88345 0.85742 0.07029 0.12356 0.18824 1.17442 0.81412 0.75634 0.53800 0.86656 0.89181 0.84290 0.08103 0.16395 0.09631 1.17436 0.81407 0.75288 0.51878 0.79786 0.90812 0.91633 0.19789 0.06456 0.10290 1.17437 0.81406 0.75319 0.51734 0.80052 0.89056 0.92975 0.21988 -0.01977 0.17012 1.17462 0.81380 0.80655 0.24056 0.83359 0.78255 0.83128 0.08376 0.11423 0.09148 1.17441 0.81415 0.75618 0.54293 0.77850 0.93688 0.88934 0.20621 0.12764 -0.00430 1.17433 0.81388 0.75206 0.48507 0.85824 0.82821 0.92758 0.02455 0.13444 -0.20821 1.17441 0.81401 0.75560 0.55917 0.85523 0.79318 0.95443 0.09623 0.15832 0.18618 1.17441 0.81396 0.75636 0.57446 0.87603 0.79977 0.92585 0.13394 0.17586 0.10530 1.17441 0.81416 0.75555 0.52337 0.87230 0.81195 0.92272 0.13416 0.18822 0.02554 1.17441 0.81414 0.75566 0.52119 0.85965 0.80523 0.94129 0.05286 0.15153 0.14469 1.17445 0.81415 0.75999 0.52721 0.87231 0.80239 0.91647 0.16599 0.20309 -0.01476 0.50129 0.21842 0.51563 0.20697 0.51339 0.25293 0.51486 0.24773 0.51656 0.24021 0.51521 0.24989 0.51545 0.25193 0.51096 0.22851 0.51121 0.22973 0.51396 0.24648 0.51078 0.22022 0.50944 0.20825 0.51529 0.25099 0.51519 0.25175 0.51537 0.25204 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O N C C C C C C C C 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 H H H H H -0.052170 -0.041697 -0.281714 -0.259644 -0.001621 -0.280582 0.049657 0.188516 0.768280 0.432026 -0.359836 -0.362312 -0.282196 -0.330943 -0.416146 -0.386277 -0.277935 -0.225437 -0.247751 -0.250012 0.227575 -0.221954 0.209833 -0.346758 -0.335930 -0.222367 -0.220658 -0.221297 0.280293 0.277401 0.233683 0.237405 0.243229 0.234901 0.232615 0.260520 0.259056 0.239555 0.269008 0.282312 0.233717 0.233057 0.232598 0.00000 -7.01136319e-02 5.92831701e-01 -5.78954505e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1782 1.5068 -1.4716 2.1137 -151.5023 -148.6691 -174.0866 -3.1659 0.3847 5.9321 6.5837 9.4169 -16.0006 -3.1659 0.3847 5.9321 6.9234 8.5340 -21.3330 28.9061 133.6872 -36.1621 9.6149 46.8243 5.8845 0.0000 -6265.5651 -5502.4541 -2337.1405 -43.2581 212.6820 -395.3638 -80.9135 9.3438 -172.9483 -1893.5627 -1418.0238 -1335.1703 -58.4921 -75.1827 -36.0074 0 -2009.1759423 5.634E-9 1.961E-5 4.8948156,7.0012098,-11.8960254,-2.3538039,0.2860333,4.4103893 C01 [X(C23H15Cl2N1O2)] -0.0701136 0.5928317 -0.5789545 @ 0.000004414 0.000003941 -0.000004893 -0.000007078 0.000017064 -0.000008886 0.000050448 0.000033958 0.000025407 -0.000001747 0.000022410 -0.000032653 -0.000012803 0.000011464 -0.000013310 -0.000087854 -0.000056163 -0.000015232 0.000038883 -0.000009317 0.000019317 0.000019790 -0.000003280 0.000011625 0.000004569 0.000028699 0.000038586 -0.000011745 0.000010842 -0.000005828 -0.000009860 -0.000002074 -0.000027617 0.000023911 0.000027680 -0.000054280 -0.000016651 -0.000065389 0.000062788 0.000001533 -0.000014169 0.000003131 0.000002440 -0.000004581 -0.000002650 0.000005224 0.000011772 0.000004040 -0.000016876 0.000013256 -0.000010171 0.000015706 -0.000005063 0.000006568 -0.000004902 -0.000023613 0.000016331 0.000012256 0.000035497 -0.000047235 0.000014528 0.000006280 -0.000017102 -0.000015511 0.000002565 0.000036642 -0.000027480 -0.000023797 0.000013052 0.000018714 0.000002097 -0.000013971 0.000001383 0.000009589 -0.000002963 -0.000004560 -0.000000430 -0.000016242 -0.000004044 -0.000006240 0.000000449 -0.000006522 -0.000007152 0.000003555 0.000015984 0.000004527 0.000021742 -0.000004159 0.000004413 0.000003910 0.000007305 -0.000003947 0.000003595 0.000009354 0.000002942 0.000004024 -0.000008127 -0.000003496 0.000003827 0.000006295 -0.000004218 -0.000005209 0.000001901 -0.000003389 -0.000009118 0.000003412 0.000011971 0.000003963 -0.000006330 -0.000004854 0.000020459 -0.000003955 -0.000001684 0.000005957 -0.000002963 0.000002900 -0.000005563 0.000002671 -0.000008272 -0.000001098 -0.000000687 -0.000003553 -0.000010458 -0.000001608 -0.000003425 0.000001312 -0.000005256 -0.000005763 -0.000005803 393.15759999999966 AuxInfo=1/0/N:28,26,27,18,17,22,15,24,25,11,19,20,14,16,10,23,8,12,13,9,7,6,21,1,2,5,4,3/E:(2,3)(8,9)(11,12)(18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.2,27.1/rA:43ClClOO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s7;s6;s8;s8;s1s9;s2s9;s10;s10;s5s14;s11;s15s17;s12;s13;s3s4;s19s20;s21;s23;s23;s24;s25;s26s27;s6;s11;s14;s15;s16;s17;s18;s19;s20;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000272357 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C23H15Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 393.15759999999966 0 1 AuxInfo=1/0/N:28,26,27,18,17,22,15,24,25,11,19,20,14,16,10,23,8,12,13,9,7,6,21,1,2,5,4,3/E:(2,3)(8,9)(11,12)(18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.2,27.1/rA:43ClClOO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s7;s6;s8;s8;s1s9;s2s9;s10;s10;s5s14;s11;s15s17;s12;s13;s3s4;s19s20;s21;s23;s23;s24;s25;s26s27;s6;s11;s14;s15;s16;s17;s18;s19;s20;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25718.inp" -scrdir="/scratch/" chk=000272357-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 000272357 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 35 35 16 16 14 12 12 12 12 12 12 12 12 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 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 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 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 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| 0.000192 0.000062 0.109091 0.026368 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.611467e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2788.0509150289 326 756 326 105 105 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 43 43 43 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.15759999999966 AuxInfo=1/0/N:28,26,27,18,17,22,15,24,25,11,19,20,14,16,10,23,8,12,13,9,7,6,21,1,2,5,4,3/E:(2,3)(8,9)(11,12)(18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.2,27.1/rA:43ClClOO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s7;s6;s8;s8;s1s9;s2s9;s10;s10;s5s14;s11;s15s17;s12;s13;s3s4;s19s20;s21;s23;s23;s24;s25;s26s27;s6;s11;s14;s15;s16;s17;s18;s19;s20;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.657851 0.000000 4.346849 3.006211 0.000000 4.023264 5.164546 2.341860 0.000000 4.409158 3.341429 3.404906 5.165610 0.000000 3.110573 3.257129 1.502366 2.785796 2.450617 0.000000 3.937302 3.582761 2.453935 3.974318 1.346530 1.528398 0.000000 4.736993 4.774879 3.118207 4.203560 2.457938 2.579668 1.448693 0.000000 2.822994 2.837304 2.469192 3.664979 2.781102 1.520680 2.564740 3.900772 0.000000 5.848284 5.549372 4.424949 5.639553 2.854472 3.887320 2.475770 1.449551 5.031647 0.000000 4.926940 5.593960 3.214821 3.535189 3.778226 3.018026 2.544424 1.434306 4.512105 2.481469 0.000000 1.832033 4.112601 3.659881 4.151106 3.693062 2.548739 3.540479 4.766010 1.419692 5.872064 5.269982 0.000000 4.108311 1.822313 3.018291 4.642770 3.165499 2.606648 3.356778 4.761070 1.420405 5.727289 5.524379 2.396287 0.000000 6.172643 5.337017 5.007859 6.555637 2.441233 4.320128 2.792486 2.473315 5.111757 1.432776 3.779146 5.937704 5.565404 0.000000 6.891514 6.841902 5.442125 6.345231 4.287169 5.069406 3.791943 2.490361 6.337385 1.432919 2.845531 7.134563 7.093343 2.509551 0.000000 5.518403 4.334352 4.566863 6.319674 1.381066 3.731052 2.347158 2.801689 4.154978 2.439817 4.235359 4.973419 4.432267 1.393746 3.766410 0.000000 6.106321 6.850471 4.499515 4.579845 4.914901 4.414781 3.807379 2.457497 5.905377 2.839982 1.396908 6.619797 6.900660 4.271983 2.450026 5.079066 0.000000 7.002862 7.398584 5.472455 5.911932 5.124267 5.278548 4.301329 2.854265 6.698785 2.454653 2.457541 7.450899 7.589938 3.777074 1.395679 4.893687 1.430842 0.000000 2.758717 4.627228 4.838529 5.343375 4.672036 3.869245 4.787158 6.087523 2.494156 7.104083 6.667355 1.407023 2.808015 6.989398 8.414246 5.876257 8.018763 8.810458 0.000000 4.620029 2.740337 4.357768 5.735072 4.256546 3.902605 4.647116 6.081568 2.484834 6.981864 6.871671 2.789633 1.407895 6.669697 8.378398 5.416143 8.254955 8.929904 2.442351 0.000000 4.598364 4.195677 1.406099 1.257308 4.701580 2.477039 3.596979 3.948407 3.377766 5.335043 3.519589 4.249178 4.054551 6.144763 6.132684 5.848392 4.638605 5.848137 5.407628 5.246877 0.000000 4.081783 4.072199 5.112686 6.029411 4.903315 4.394366 5.237251 6.647653 2.874796 7.589897 7.361034 2.422908 2.434637 7.311876 8.970472 6.067384 8.745599 9.474624 1.409827 1.410746 5.823595 0.000000 6.031799 4.574202 2.393991 2.442598 5.762054 3.785009 4.751038 5.008178 4.542756 6.272357 4.529358 5.512952 4.870543 7.078713 6.956863 6.829642 5.442015 6.604080 6.533544 5.984472 1.488623 6.729603 0.000000 6.800034 5.954013 3.699849 2.894253 7.074961 4.964422 5.977680 6.076737 5.722568 7.350045 5.334750 6.510929 6.139011 8.287840 7.869096 8.134106 6.043236 7.301828 7.497623 7.164725 2.493569 7.782951 1.419868 0.000000 6.865620 4.006802 2.758007 3.710482 5.777782 4.251074 4.994642 5.348461 4.858865 6.437947 5.150038 6.030535 4.804732 7.058964 7.179593 6.747449 6.050903 7.011428 6.943357 5.882236 2.541692 6.868393 1.419671 2.461052 0.000000 8.169263 6.711410 4.841605 4.302233 8.183108 6.213635 7.151518 7.222012 6.909531 8.405337 6.502076 7.763517 7.137422 9.318075 8.855578 9.188063 7.090349 8.270130 8.670667 8.097961 3.793838 8.813652 2.449074 1.409251 2.835942 0.000000 8.223755 5.069125 4.167799 4.886411 7.095298 5.661474 6.355453 6.623150 6.214882 7.623633 6.352151 7.366220 6.031299 8.248207 8.251526 7.990801 7.097339 8.016330 8.197202 6.991744 3.824430 8.019474 2.446411 2.830199 1.410601 2.453587 0.000000 8.800946 6.338384 5.028683 5.124993 8.192819 6.505757 7.313377 7.458900 7.120204 8.526765 6.944563 8.138172 7.092515 9.301073 9.028173 9.125774 7.563082 8.594678 8.983225 8.023321 4.312860 8.920548 2.824819 2.446424 2.450222 1.416045 1.415530 0.000000 2.497401 4.318123 2.102781 2.248405 3.235656 1.106010 2.165812 2.785740 2.143620 4.171505 2.804789 2.611910 3.459982 4.820250 5.180333 4.412219 4.141794 5.170231 4.009754 4.612907 2.472887 4.827890 3.946249 4.890128 4.733638 6.243497 6.121928 6.765867 0.000000 4.441661 5.473135 2.717294 2.486233 4.146077 2.678493 2.805730 2.198856 4.153556 3.479063 1.093587 4.833687 5.243716 4.667009 3.938833 4.885676 2.154285 3.443475 6.233973 6.559757 2.665811 6.978409 3.773503 4.471494 4.627665 5.727595 5.850032 6.318603 2.227311 0.000000 7.156609 6.214810 6.068221 7.619560 3.425578 5.414253 3.887272 3.473563 6.158163 2.197042 4.672383 6.948674 6.535660 1.095489 2.759618 2.166809 4.931421 4.147564 7.939198 7.573881 7.200624 8.220330 8.078994 9.277163 7.991807 10.260712 9.119436 10.190307 5.901690 5.632541 0.000000 7.790112 7.553852 6.430224 7.434595 4.921990 6.030971 4.659102 3.478680 7.214593 2.185046 3.941832 8.003398 7.886303 2.739502 1.096328 4.123713 3.450088 2.170560 9.228710 9.125755 7.186371 9.737007 7.967127 8.897571 8.094600 9.834415 9.117390 9.934769 6.199132 5.035131 2.533992 0.000000 6.105298 4.592522 5.398402 7.243328 2.097560 4.548087 3.308282 3.895086 4.672786 3.446407 5.328639 5.401556 4.711276 2.175512 4.677617 1.094813 6.157948 5.889729 6.086695 5.470909 6.734294 6.115692 7.677553 9.023126 7.487414 10.042703 8.693856 9.897293 5.285956 5.952727 2.521720 4.860031 0.000000 6.546320 7.592178 4.994900 4.608233 5.890986 5.058696 4.700826 3.449795 6.557048 3.935179 2.161342 7.200570 7.602962 5.367134 3.435566 6.147469 1.095298 2.188808 8.607037 8.950948 4.826609 9.394027 5.510103 5.854979 6.266574 6.852818 7.207044 7.469301 4.631807 2.475743 6.010086 4.347954 7.232287 0.000000 7.969669 8.444742 6.477423 6.764550 6.196042 6.346863 5.396823 3.949640 7.781106 3.450417 3.441953 8.508113 8.678780 4.670622 2.165289 5.877573 2.189711 1.095498 9.873380 10.023236 6.748186 10.562453 7.408896 7.982457 7.825440 8.871886 8.732046 9.218088 6.186223 4.335362 4.861218 2.506941 6.828887 2.511091 0.000000 2.850513 5.720043 5.755355 5.947846 5.526315 4.720407 5.615677 6.831633 3.471966 7.830575 7.338522 2.171823 3.900719 7.734311 9.092543 6.663550 8.642891 9.449021 1.092942 3.440966 6.193468 2.186311 7.363997 8.220137 7.885920 9.422496 9.132975 9.835455 4.666026 6.876777 8.655645 9.898741 6.850965 9.181254 10.484440 0.000000 5.713040 2.819363 5.029077 6.571129 4.894256 4.773379 5.405863 6.826661 3.463001 7.636176 7.672258 3.882608 2.167907 7.216649 9.037777 5.930308 9.035888 9.651846 3.438631 1.093157 5.947049 2.183481 6.484059 7.677921 6.163276 8.470575 7.129983 8.228849 5.576037 7.402577 8.053742 9.731250 5.853463 9.755430 10.740068 4.355423 0.000000 4.933265 4.914650 6.172219 7.028935 5.883326 5.488751 6.302623 7.718977 3.969273 8.618020 8.450849 3.419344 3.427969 8.261167 10.009490 6.973423 9.832922 10.546546 2.174854 2.175312 6.841055 1.094492 7.679305 8.686640 7.774193 9.661800 8.852401 9.738305 5.897633 8.063273 9.124015 10.745767 6.906932 10.479990 11.634506 2.524289 2.518793 0.000000 6.473433 6.575391 4.045064 2.556400 7.339395 5.079609 6.157552 6.185300 5.869476 7.511099 5.285762 6.460515 6.493329 8.535513 7.971456 8.422906 5.938651 7.290516 7.474081 7.497175 2.669200 7.938429 2.170294 1.095066 3.443715 2.188800 3.925003 3.448225 4.764355 4.312527 9.543153 9.033968 9.354742 5.621622 7.934924 8.081412 8.124808 8.842551 0.000000 6.602170 3.019306 2.387541 4.010234 4.959674 3.781323 4.359731 4.868146 4.292624 5.863172 4.961658 5.586777 4.062492 6.305172 6.736904 5.891525 5.960524 6.777998 6.469053 5.176297 2.755364 6.283977 2.173765 3.445475 1.093516 3.929296 2.187086 3.448544 4.486425 4.602200 7.218336 7.596634 6.555001 6.362559 7.662066 7.478162 5.397625 7.197625 4.334643 0.000000 8.868366 7.781207 5.820439 4.966761 9.179458 7.132279 8.099003 8.098779 7.834965 9.288059 7.259522 8.592694 8.125124 10.269045 9.651201 10.186966 7.739047 8.953826 9.482806 9.047274 4.666748 9.684026 3.442298 2.174199 3.931216 1.095278 3.445988 2.181546 7.050966 6.445269 11.207880 10.635329 11.067406 7.367333 9.476797 10.167906 9.439123 10.506060 2.525913 5.024567 0.000000 8.957986 5.123516 4.808753 5.847625 7.403694 6.265551 6.822668 7.135359 6.725457 8.005093 7.021903 7.948958 6.340135 8.494797 8.652051 8.205642 7.752208 8.536717 8.704555 7.229058 4.711616 8.371370 3.439476 3.925467 2.173709 3.445446 1.095279 2.180103 6.860412 6.638839 9.297016 9.436887 8.814970 7.945787 9.245644 9.688493 7.212194 9.154627 5.020267 2.521293 4.350095 0.000000 9.883825 7.206699 6.096709 6.199938 9.196407 7.581705 8.352934 8.472380 8.164258 9.483663 7.954373 9.188590 8.056726 10.243120 9.931933 10.088739 8.496791 9.481433 9.987120 8.930210 5.408723 9.857749 3.920738 3.438498 3.441798 2.180507 2.180443 1.095920 7.860744 7.361061 11.094793 10.800641 10.834207 8.363648 10.046624 10.840943 9.053584 10.632250 4.356098 4.355105 2.511603 2.510194 0.000000 C23H15Cl2NO2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.15759999999966 AuxInfo=1/0/N:28,26,27,18,17,22,15,24,25,11,19,20,14,16,10,23,8,12,13,9,7,6,21,1,2,5,4,3/E:(2,3)(8,9)(11,12)(18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.2,27.1/rA:43ClClOO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s7;s6;s8;s8;s1s9;s2s9;s10;s10;s5s14;s11;s15s17;s12;s13;s3s4;s19s20;s21;s23;s23;s24;s25;s26s27;s6;s11;s14;s15;s16;s17;s18;s19;s20;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1625383 0.1440510 0.1045770 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= 21321 NPrTT= 108511 LenC2= 17845 LenP2D= 54089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.64D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 315 315 315 315 315 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2008.78281026672 -2008.75222250703 0.030587759694 -2008.97610349638 -0.223880989358 -2008.30577922373 0.670324272654 -2009.11565773044 -0.809878506709 -2009.16375206400 -0.048094333562 -2009.17508139252 -0.011329328523 -2009.17560166660 -0.000520274075 -2009.17573580847 -0.000134141869 -2009.17574440931 -0.000008600837 -2009.17588716119 -0.000142751889 -2009.17590010065 -0.000012939458 -2009.17589483625 0.000005264405 -2009.17590075317 -0.000005916922 -2009.17590100450 -0.000000251333 -2009.17590100835 -0.000000003849 -2009.17590100856 -0.000000000206 -2009.17590100862 -0.000000000066 -2009.17590100865 -0.000000000025 -2009.17590101 19 2.001160254165e+03 -1.029823534520e+04 3.499848274996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341908 IEndB= 341908 NGot= 402653184 MDV= 402434519 LenX= 402434519 LenY= 402327802 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652424 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.32D-14 1.00D-09 XBig12= 6.14D+02 8.95D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.32D-14 1.00D-09 XBig12= 2.07D+02 2.42D+00. 129 vectors produced by pass 2 Test12= 2.32D-14 1.00D-09 XBig12= 1.02D+00 8.43D-02. 129 vectors produced by pass 3 Test12= 2.32D-14 1.00D-09 XBig12= 7.56D-04 2.10D-03. 111 vectors produced by pass 4 Test12= 2.32D-14 1.00D-09 XBig12= 2.35D-07 3.63D-05. 22 vectors produced by pass 5 Test12= 2.32D-14 1.00D-09 XBig12= 2.67D-11 3.58D-07. 3 vectors produced by pass 6 Test12= 2.32D-14 1.00D-09 XBig12= 5.91D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 652 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.980 17.871 295.635 10.354 20.227 256.862 496.144 53.622 546.676 39.322 64.101 599.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10317.500S 2018-03-14T18:40:50.000+01:00 -100.70877 -100.70121 -18.80833 -18.76470 -14.00234 -10.03242 -9.97826 -9.97744 -9.97705 -9.95711 -9.94704 -9.93698 -9.93450 -9.93187 -9.93034 -9.92825 -9.92597 -9.92458 -9.92154 -9.92135 -9.92022 -9.91996 -9.91882 -9.91847 -9.91750 -9.91686 -9.91665 -9.91653 -9.18778 -9.18027 -7.01351 -7.00627 -6.99976 -6.99955 -6.99234 -6.99166 -1.00943 -0.93446 -0.87289 -0.82798 -0.79090 -0.78980 -0.78954 -0.75201 -0.74220 -0.71734 -0.70397 -0.69997 -0.68575 -0.67551 -0.66965 -0.64680 -0.59305 -0.58251 -0.57791 -0.56105 -0.55717 -0.55113 -0.53822 -0.51162 -0.48961 -0.48496 -0.47695 -0.46344 -0.44930 -0.44487 -0.43417 -0.42767 -0.42334 -0.41321 -0.40991 -0.40301 -0.39440 -0.39192 -0.39053 -0.38705 -0.38478 -0.38316 -0.38053 -0.37024 -0.36396 -0.35254 -0.34264 -0.33621 -0.33050 -0.32795 -0.32319 -0.32282 -0.31548 -0.31037 -0.30739 -0.30186 -0.27942 -0.27571 -0.27326 -0.26900 -0.25460 -0.24437 -0.23960 -0.23716 -0.23579 -0.23350 -0.22208 -0.21201 -0.20681 -0.09357 -0.08953 -0.06168 -0.05983 -0.05259 -0.04688 -0.03935 -0.02596 -0.00025 0.00692 0.02685 0.05953 0.08504 0.09158 0.10006 0.10211 0.11116 0.11347 0.11539 0.12084 0.12206 0.12475 0.12852 0.13087 0.13422 0.14012 0.14528 0.15542 0.15649 0.16297 0.16778 0.17472 0.18031 0.18881 0.19645 0.20335 0.20658 0.21302 0.21491 0.22005 0.22580 0.23635 0.23917 0.24529 0.25233 0.25265 0.25806 0.26590 0.26830 0.26877 0.27430 0.28280 0.28478 0.28851 0.29105 0.29444 0.30770 0.31196 0.31529 0.32457 0.32656 0.32905 0.33551 0.33923 0.34459 0.34887 0.34986 0.35523 0.35618 0.35944 0.36280 0.36457 0.36920 0.37176 0.37492 0.37741 0.38010 0.38281 0.38798 0.39075 0.39446 0.39690 0.39988 0.40408 0.41124 0.41337 0.41862 0.42001 0.42321 0.43000 0.43635 0.43856 0.45002 0.45385 0.46323 0.46449 0.47164 0.47584 0.48850 0.50099 0.51024 0.51384 0.52102 0.53295 0.53779 0.54839 0.55025 0.56204 0.57118 0.57685 0.58819 0.59350 0.59837 0.60670 0.61055 0.62031 0.62317 0.63609 0.64769 0.65892 0.66176 0.66966 0.67761 0.68382 0.70587 0.71158 0.71732 0.73298 0.73597 0.74725 0.75720 0.76457 0.77073 0.77512 0.79570 0.80783 0.81668 0.83243 0.85340 0.85835 0.87348 0.88117 0.90465 0.91013 0.91439 0.92416 0.93716 0.93914 0.94900 0.96122 0.96746 0.98139 0.99495 1.00686 1.01653 1.03669 1.05071 1.05335 1.07390 1.08132 1.09383 1.11995 1.12170 1.13791 1.14946 1.16617 1.17694 1.18053 1.19544 1.21640 1.22364 1.25902 1.26812 1.28369 1.31557 1.34724 1.37090 1.39656 1.41956 1.45524 1.48354 1.49489 1.51957 1.73208 1.82258 5.88312 5.90722 5.91347 5.92867 5.93328 5.97069 8.85230 8.88672 22.25880 22.30208 22.37570 22.47076 22.47736 22.53184 22.54029 22.54551 22.56182 22.56383 22.58624 22.63217 22.64523 22.66022 22.66452 22.67320 22.67641 22.69146 22.70700 22.73658 22.76597 22.77364 22.78133 31.55730 41.54685 41.57165 217.75790 217.79855 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O N C C C C C C C C 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 H H H H H -0.052035 -0.041744 -0.281699 -0.259629 -0.001679 -0.280820 0.050045 0.188283 0.768325 0.432118 -0.359999 -0.362405 -0.281901 -0.331005 -0.416112 -0.386170 -0.277969 -0.225445 -0.247927 -0.250104 0.227618 -0.221958 0.210132 -0.346839 -0.336266 -0.222379 -0.220701 -0.221320 0.280375 0.277338 0.233660 0.237395 0.243233 0.234931 0.232632 0.260553 0.259063 0.239555 0.269041 0.282442 0.233718 0.233047 0.232601 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 20 21 22 23 24 25 26 27 28 Cl Cl O O N C C C C C C C C C C C C C C C C C C C C C C C -0.052035 -0.041744 -0.281699 -0.259629 -0.001679 -0.000445 0.050045 0.188283 0.768325 0.432118 -0.082661 -0.362405 -0.281901 -0.097344 -0.178717 -0.142936 -0.043039 0.007186 0.012626 0.008959 0.227618 0.017597 0.210132 -0.077798 -0.053823 0.011339 0.012346 0.011281 0.00000 1.97142253e-01 4.91594935e-01 -6.41066895e-01 2.87979529e+02 1.78708378e+01 2.95635071e+02 1.03542673e+01 2.02271833e+01 2.56861998e+02 -8.0687 -4.7823 -0.0021 -0.0010 -0.0004 2.3370 16.2151 19.9857 28.0329 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 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|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 16.0640 19.9153 27.9805 38.3574 44.5056 53.3140 70.0516 87.9760 107.0870 134.2855 144.5514 154.8468 176.6998 191.4784 196.6719 217.6884 242.3598 260.5025 287.8882 310.9219 362.8281 370.7907 394.1878 403.2636 416.1687 425.4991 438.1756 455.0865 472.2394 488.0337 502.9252 520.3566 525.2665 538.1099 587.7291 613.1211 623.9348 645.4174 665.6140 675.9605 679.1065 701.4643 706.0354 727.8369 761.5424 769.6531 782.2667 787.4910 794.1995 796.5428 806.0954 849.4394 864.3173 865.8104 886.1691 894.5555 900.3792 910.4543 957.7247 967.1514 968.9241 980.4173 990.0959 997.5214 1003.5613 1009.1786 1009.6824 1013.4773 1034.0514 1040.0987 1053.2755 1071.4397 1074.9042 1086.1144 1150.9058 1151.5053 1174.1414 1182.3512 1184.6919 1186.9992 1212.6781 1231.4554 1238.1684 1247.0469 1274.4310 1296.9341 1317.6599 1329.3493 1354.1878 1371.2808 1389.8256 1395.8373 1407.6785 1419.1665 1428.2504 1433.8196 1438.2136 1444.4982 1476.7577 1502.8155 1556.9018 1564.6581 1576.1851 1583.2009 1595.3861 1610.0295 1615.7581 1628.6666 3023.4496 3126.7502 3130.3138 3133.2208 3140.4683 3143.1139 3150.8146 3155.4116 3156.6260 3158.6109 3166.9925 3170.4595 3173.2538 3178.4576 3184.1090 7.8815 5.7532 5.0854 7.5777 5.7658 6.3898 8.0347 12.7740 5.1073 8.8916 7.9814 6.0901 4.9810 4.7517 6.1913 8.6678 7.6020 8.6278 6.6448 7.4039 5.9967 8.6060 7.2343 2.8263 4.8205 4.3496 4.1793 5.6981 3.7623 5.2809 8.4428 5.5429 5.4341 4.4493 4.0990 6.4430 5.8280 7.1311 6.3743 4.7531 5.1176 1.6100 4.3294 7.7586 1.2692 2.1446 2.5364 6.0656 3.5158 2.7301 4.3488 1.3243 3.8148 1.2542 2.2243 1.3630 5.7599 4.3141 1.4197 1.3834 1.3321 1.4161 6.1330 1.3908 1.3562 4.7921 1.3835 4.2110 2.3556 2.5949 4.5748 2.5723 2.2553 1.6347 1.3868 1.4994 1.0597 1.1407 1.1507 1.4372 2.1232 2.1466 3.1596 1.8073 1.7064 1.7449 1.3326 1.8251 4.3805 4.0701 9.9602 2.1016 2.4408 3.4533 2.1808 3.2196 2.2426 2.0586 2.2559 2.8870 7.1455 6.4683 6.0435 6.8324 8.2345 6.2624 9.5562 6.2380 1.0818 1.0865 1.0856 1.0871 1.0899 1.0892 1.0875 1.0940 1.0956 1.0984 1.0981 1.0994 1.0930 1.0981 1.0996 0.0012 0.0013 0.0023 0.0066 0.0067 0.0107 0.0232 0.0583 0.0345 0.0945 0.0983 0.0860 0.0916 0.1026 0.1411 0.2420 0.2631 0.3450 0.3245 0.4217 0.4651 0.6971 0.6623 0.2708 0.4919 0.4640 0.4728 0.6953 0.4943 0.7411 1.2582 0.8843 0.8834 0.7591 0.8342 1.4270 1.3367 1.7502 1.6639 1.2796 1.3906 0.4667 1.2716 2.4216 0.4337 0.7485 0.9145 2.2162 1.3066 1.0206 1.6649 0.5630 1.6791 0.5540 1.0292 0.6426 2.7511 2.1070 0.7672 0.7624 0.7368 0.8020 3.5422 0.8154 0.8048 2.8755 0.8310 2.5484 1.4840 1.6539 2.9903 1.7399 1.5353 1.1362 1.0823 1.1714 0.8607 0.9395 0.9515 1.1931 1.8396 1.9180 2.8539 1.6559 1.6330 1.7293 1.3632 1.9003 4.7329 4.5093 11.3355 2.4125 2.8496 4.0978 2.6211 3.8998 2.7331 2.5307 2.8987 3.8416 10.2049 9.3300 8.8461 10.0901 12.3487 9.5645 14.6991 9.7491 5.8265 6.2586 6.2674 6.2876 6.3334 6.3397 6.3611 6.4175 6.4319 6.4567 6.4889 6.5108 6.4844 6.5361 6.5684 0.3995 1.0051 0.0983 0.0428 0.7091 2.2725 2.6994 0.2473 0.1845 0.3543 0.4760 0.1573 0.4239 0.1537 0.5587 0.8044 1.4709 1.2692 15.0001 4.9422 0.9160 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