Gaussian 09 GINC-KIMIK2064 CBGUSER 000289095 EM64L-G09RevD.01 13-Apr-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 447.2066999999997 0 1 AuxInfo=1/0/N:28,24,23,15,14,21,22,16,17,30,29,20,12,11,27,26,10,19,18,13,25,2,1,9,8,7,5,6,4,3/E:(6,7)(8,9)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1,27.1,28.1/rA:44ClClSOO1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;;s3;;s8;s10;s3;s4s9s11;s10;s11;s12;s12;s9;s18;;s16s20;s17s20;s14;s15s23;s4s7s19;s1s18;s2s19;s20;s26;s27s29;s8;s14;s15;s16;s17;s21;s22;s23;s24;s28;s28;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17284.inp" -scrdir="/scratch/" chk=000289095.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 000289095 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 35 35 32 16 16 16 16 14 14 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 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 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 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 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 R47 1 2 3 3 3 3 4 4 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 23 23 24 26 27 28 28 28 29 29 30 26 27 5 6 8 12 13 25 25 10 31 13 18 11 14 13 15 16 17 23 32 24 33 21 34 22 35 19 26 25 27 21 22 28 36 37 24 38 39 29 30 40 41 42 30 43 44 1.7087 1.7129 1.4429 1.4443 1.7462 1.715 1.3807 1.4456 1.1949 1.3929 1.0538 1.3232 1.3952 1.4296 1.4263 1.4514 1.423 1.4013 1.4008 1.3796 1.0973 1.3791 1.0977 1.3936 1.0965 1.3935 1.0965 1.4187 1.4206 1.4566 1.411 1.4067 1.4068 1.4906 1.089 1.0888 1.4119 1.0925 1.0872 1.3879 1.3875 1.1023 1.0995 1.0993 1.4082 1.0941 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 A77 5 5 5 6 6 8 13 3 3 10 13 8 8 11 10 10 13 3 3 16 4 4 9 10 10 23 11 11 24 12 12 21 12 12 22 9 9 19 18 18 25 21 21 22 16 16 20 17 17 20 14 14 24 15 15 23 4 4 7 1 1 18 2 2 19 20 20 20 40 40 41 26 26 30 27 27 29 3 3 3 3 3 3 4 8 8 8 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 28 28 28 29 29 29 30 30 30 6 8 12 8 12 12 25 10 31 31 18 11 14 14 13 15 15 16 17 17 9 11 11 23 32 32 24 33 33 21 34 34 22 35 35 19 26 26 25 27 27 22 28 28 20 36 36 20 37 37 24 38 38 23 39 39 7 19 19 18 29 29 19 30 30 40 41 42 41 42 42 30 43 43 29 44 44 121.1254 102.5007 110.4799 108.605 109.6357 102.6756 122.525 127.7175 115.8 116.4726 120.5352 121.9821 119.6417 118.3721 124.0388 118.861 117.0995 119.9608 120.3485 119.6889 121.662 112.7069 125.6308 120.9731 120.0173 118.9109 121.639 118.2305 120.1304 120.2922 120.0828 119.6237 120.3208 120.0066 119.6712 121.2393 119.4608 119.2999 119.1999 118.7206 122.0794 119.4826 120.2361 120.2781 120.1148 119.8562 120.029 120.0991 119.8863 120.0146 120.8451 119.9115 119.2412 119.2974 120.8045 119.8941 112.0653 114.8363 133.0983 119.177 120.2463 120.576 118.8396 119.5704 121.59 110.6531 112.6083 112.6913 106.8348 106.8547 106.8367 120.2693 120.1703 119.5604 119.5439 120.6744 119.7815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 5 5 6 6 12 12 5 5 6 6 8 8 25 25 13 13 3 3 31 31 18 18 13 13 8 8 14 14 8 8 11 11 10 10 15 15 10 10 13 13 3 3 17 17 3 3 16 16 10 10 32 32 11 11 33 33 12 12 34 34 12 12 35 35 9 9 26 26 9 9 19 19 18 18 27 27 18 18 25 25 22 22 28 28 21 21 28 28 21 21 21 22 22 22 14 14 38 38 1 1 18 18 2 2 19 19 26 26 43 43 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 26 26 26 26 27 27 27 27 29 29 29 29 8 8 8 8 8 8 12 12 12 12 12 12 13 13 25 25 10 10 10 10 13 13 18 18 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 19 19 19 19 26 26 26 26 25 25 25 25 27 27 27 27 21 21 21 21 22 22 22 22 28 28 28 28 28 28 24 24 24 24 29 29 29 29 30 30 30 30 30 30 30 30 10 31 10 31 10 31 16 17 16 17 16 17 9 11 7 19 11 14 11 14 4 11 19 26 13 15 13 15 23 32 23 32 4 9 4 9 24 33 24 33 21 34 21 34 22 35 22 35 24 38 24 38 23 39 23 39 20 36 20 36 20 37 20 37 25 27 25 27 1 29 1 29 4 7 4 7 2 30 2 30 16 36 16 36 17 37 17 37 40 41 42 40 41 42 15 39 15 39 30 43 30 43 29 44 29 44 27 44 27 44 -167.1858 14.0057 -37.8922 143.2994 78.1567 -100.6517 -27.3147 152.19 -163.2959 16.2088 81.3984 -99.0969 -0.2646 179.949 179.7527 -0.1283 -165.7906 13.4555 13.0109 -167.743 0.5734 -179.669 -0.4858 179.5629 -1.1917 178.4835 179.553 -0.7719 -178.3658 5.2843 0.9075 -175.4425 178.2804 -1.496 -1.4 178.8236 -0.1734 179.91 179.5242 -0.3924 179.9697 0.3907 0.4617 -179.1173 -179.9672 -0.4053 -0.4611 179.1007 -0.0914 -179.5489 176.2982 -3.1593 0.998 -179.7263 -179.0869 0.1887 -0.1846 179.8583 179.3963 -0.5608 0.1834 -179.8768 -179.3799 0.5599 0.0843 179.9473 -179.9644 -0.1013 -0.1472 -179.8537 179.9006 0.1941 0.2038 -179.6452 -179.6545 0.4965 179.9997 0.0157 -0.1414 179.8746 -0.0945 179.8625 179.2495 -0.7934 0.0952 -179.8446 -179.2486 0.8116 -88.6286 30.8589 151.8029 90.7101 -149.8023 -28.8583 -0.8691 179.8486 178.592 -0.6904 -179.902 0.0389 -0.1986 179.7423 179.9976 0.1223 -0.0185 -179.8939 0.1101 179.9865 -179.8312 0.0453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 264 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 44 44 44 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= 24310 NPrTT= 122934 LenC2= 19220 LenP2D= 57044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 3.71D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.00873 0.01115 0.01343 0.01398 0.01502 0.01556 0.01590 0.01668 0.01690 0.01728 0.01824 0.01860 0.01880 0.01888 0.01986 0.01997 0.02012 0.02023 0.02052 0.02072 0.02073 0.02081 0.02101 0.02107 0.02113 0.02120 0.02130 0.02132 0.02134 0.02160 0.02169 0.02183 0.02239 0.02289 0.04910 0.07161 0.07326 0.07788 0.09816 0.10922 0.12669 0.14827 0.15868 0.15921 0.15993 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16009 0.16060 0.18433 0.19115 0.21986 0.22003 0.22475 0.22583 0.22801 0.23517 0.23761 0.24391 0.24467 0.24740 0.24842 0.24998 0.24999 0.25000 0.25005 0.25034 0.25109 0.25577 0.27378 0.27601 0.29525 0.32383 0.33420 0.33463 0.33482 0.33740 0.33761 0.33964 0.34069 0.34093 0.34212 0.34343 0.34531 0.34660 0.34691 0.34932 0.34950 0.35140 0.36914 0.37230 0.37717 0.38286 0.39077 0.39537 0.39863 0.41197 0.41752 0.41843 0.42344 0.43150 0.43486 0.44798 0.44934 0.45311 0.45576 0.45812 0.46609 0.47182 0.47363 0.47456 0.47878 0.48385 0.51809 0.55847 0.58485 0.98209 1.04011 1.13222 RFO step: Lambda=-3.97834816D-07. 1 2 3 0.00115469 0.00000119 0.00000000 0.00000040 0.00000012 0.00000012 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 R47 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 A75 A76 A77 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 D110 3.41329 3.42022 3.06019 3.07219 3.46335 3.57087 2.65142 2.76920 2.33541 2.62495 2.00131 2.51361 2.63202 2.74647 2.69989 2.74470 2.69930 2.65376 2.65056 2.64989 2.06513 2.64304 2.06628 2.66714 2.06903 2.66977 2.06821 2.73436 2.69012 2.79168 2.69144 2.68632 2.68320 2.86707 2.07098 2.07082 2.68629 2.07091 2.06706 2.64614 2.65630 2.09243 2.08575 2.08543 2.67173 2.06626 2.06493 2.12423 1.80345 1.89575 1.92907 1.88093 1.80449 2.13665 2.22055 2.02519 2.03589 2.10105 2.06810 2.15186 2.06323 2.11480 2.08475 2.08364 2.05533 2.06833 2.15926 2.12842 2.00125 2.15351 2.10513 2.07878 2.09819 2.11668 2.05804 2.10846 2.05098 2.10835 2.12360 2.05157 2.10537 2.12584 2.13286 2.07708 2.07325 2.06665 2.06959 2.14694 2.07252 2.10400 2.10662 2.11612 2.08133 2.08572 2.11573 2.08071 2.08673 2.11831 2.07404 2.09074 2.07812 2.10172 2.10328 2.01832 2.00064 2.26422 2.07602 2.08741 2.11973 2.13932 2.02647 2.11740 1.93224 1.94783 1.94865 1.87170 1.87245 1.88750 2.09270 2.09501 2.09547 2.09367 2.09145 2.09807 -2.88521 0.31883 -0.58623 2.61780 1.42255 -1.65660 -0.50710 2.61070 -2.83993 0.27787 1.40031 -1.76508 -0.00956 3.13488 -3.13307 0.01215 -3.01530 0.12593 0.06351 -3.07844 -0.00323 3.13527 0.01256 -3.12931 -0.00998 3.13068 3.13195 -0.01057 -3.12485 0.06677 0.01639 -3.07517 3.12465 -0.01405 -0.01602 3.12847 -0.00394 3.13870 3.13675 -0.00380 3.13183 0.01404 0.01538 -3.10241 -3.13210 -0.02091 -0.01583 3.09536 -0.00791 -3.13491 3.08310 -0.04390 0.01270 -3.14100 -3.12997 -0.00049 0.00052 -3.13597 3.11808 -0.01840 0.00039 3.13582 -3.11042 0.02501 -0.00894 3.13396 3.13292 -0.00736 0.00152 -3.13188 -3.14034 0.00945 -0.00307 -3.14041 3.13715 -0.00019 -3.13969 0.00151 0.00328 -3.13871 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0.00006 0.00003 -0.00010 0.00007 -0.00001 0.00007 -0.00007 -0.00003 0.00002 0.00001 0.00006 0.00002 -0.00008 0.00007 -0.00009 -0.00008 0.00001 0.00005 0.00006 -0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00003 0.00173 0.00009 0.00168 0.00005 0.00163 0.00000 0.00042 0.00042 0.00072 0.00072 0.00051 0.00051 0.00083 0.00049 -0.00063 -0.00073 -0.00094 -0.00080 0.00071 0.00084 -0.00024 0.00013 -0.00038 0.00003 -0.00036 -0.00007 -0.00049 -0.00020 0.00002 0.00000 0.00016 0.00014 0.00102 0.00067 0.00073 0.00039 0.00008 0.00012 0.00036 0.00040 0.00016 0.00007 0.00016 0.00007 -0.00023 -0.00025 -0.00023 -0.00024 0.00002 0.00010 0.00003 0.00011 0.00009 0.00000 0.00005 -0.00004 -0.00003 -0.00012 0.00007 -0.00002 0.00016 0.00013 0.00018 0.00015 0.00042 0.00030 0.00001 -0.00010 0.00009 -0.00022 0.00049 0.00017 0.00013 0.00001 0.00025 0.00013 -0.00029 -0.00002 -0.00041 -0.00014 -0.00002 0.00006 0.00003 0.00011 -0.00004 -0.00001 -0.00010 -0.00006 0.00131 0.00131 0.00126 0.00137 0.00136 0.00131 -0.00014 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-0.00002 0.00009 -0.00008 -0.00005 0.00002 0.00003 0.00013 -0.00006 -0.00007 0.00007 -0.00010 -0.00009 0.00001 0.00005 0.00007 -0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00002 0.00144 0.00004 0.00142 0.00003 0.00138 -0.00001 0.00046 0.00040 0.00080 0.00074 0.00051 0.00045 0.00083 0.00051 -0.00049 -0.00079 -0.00107 -0.00083 0.00033 0.00057 -0.00022 0.00012 -0.00035 0.00002 -0.00048 -0.00008 -0.00071 -0.00030 0.00003 -0.00002 0.00027 0.00022 0.00098 0.00066 0.00058 0.00025 0.00011 0.00012 0.00051 0.00052 0.00014 0.00008 0.00020 0.00014 -0.00021 -0.00030 -0.00027 -0.00036 -0.00004 0.00009 0.00000 0.00013 0.00012 -0.00001 0.00011 -0.00002 -0.00003 -0.00010 0.00003 -0.00004 0.00016 0.00011 0.00025 0.00020 0.00033 0.00023 -0.00005 -0.00014 0.00019 -0.00016 0.00056 0.00020 0.00023 -0.00013 0.00032 -0.00003 -0.00029 0.00000 -0.00038 -0.00010 -0.00006 0.00001 0.00001 0.00008 -0.00001 0.00004 -0.00008 -0.00002 0.00130 0.00129 0.00125 0.00137 0.00136 0.00132 -0.00016 -0.00002 -0.00029 -0.00016 -0.00047 -0.00041 -0.00012 -0.00005 0.00036 0.00014 0.00009 -0.00012 -0.00003 0.00018 -0.00010 0.00012 3.41358 3.42039 3.06015 3.07232 3.46319 3.57088 2.65131 2.76955 2.33573 2.62499 2.00119 2.51379 2.63203 2.74658 2.69990 2.74469 2.69919 2.65372 2.65063 2.65003 2.06510 2.64312 2.06633 2.66721 2.06901 2.66982 2.06817 2.73440 2.69010 2.79151 2.69149 2.68633 2.68322 2.86716 2.07102 2.07084 2.68628 2.07090 2.06708 2.64616 2.65637 2.09242 2.08575 2.08542 2.67180 2.06626 2.06492 2.12390 1.80362 1.89589 1.92950 1.88093 1.80407 2.13657 2.22114 2.02501 2.03555 2.10100 2.06783 2.15209 2.06326 2.11498 2.08474 2.08347 2.05554 2.06808 2.15930 2.12844 2.00113 2.15361 2.10507 2.07869 2.09833 2.11669 2.05802 2.10848 2.05093 2.10846 2.12355 2.05152 2.10537 2.12587 2.13296 2.07700 2.07323 2.06659 2.06964 2.14696 2.07245 2.10401 2.10668 2.11619 2.08129 2.08570 2.11578 2.08068 2.08671 2.11830 2.07398 2.09081 2.07815 2.10161 2.10337 2.01830 2.00073 2.26415 2.07597 2.08743 2.11976 2.13944 2.02642 2.11733 1.93231 1.94774 1.94856 1.87171 1.87250 1.88757 2.09268 2.09499 2.09551 2.09370 2.09144 2.09805 -2.88377 0.31887 -0.58481 2.61783 1.42393 -1.65661 -0.50664 2.61110 -2.83913 0.27861 1.40082 -1.76463 -0.00873 3.13540 -3.13356 0.01136 -3.01638 0.12510 0.06384 -3.07787 -0.00345 3.13539 0.01221 -3.12928 -0.01047 3.13061 3.13124 -0.01087 -3.12482 0.06676 0.01666 -3.07495 3.12563 -0.01339 -0.01544 3.12872 -0.00383 3.13882 3.13726 -0.00328 3.13197 0.01412 0.01558 -3.10227 -3.13231 -0.02121 -0.01610 3.09501 -0.00795 -3.13482 3.08310 -0.04377 0.01282 -3.14102 -3.12985 -0.00051 0.00048 -3.13607 3.11811 -0.01844 0.00055 3.13593 -3.11017 0.02521 -0.00861 3.13419 3.13288 -0.00750 0.00172 -3.13204 -3.13978 0.00965 -0.00284 -3.14054 3.13748 -0.00022 -3.13997 0.00150 0.00289 -3.13881 -0.01486 3.12168 3.11671 -0.02993 0.01433 -3.12103 -3.11723 0.03060 -1.53877 0.54467 2.65942 1.59260 -2.60714 -0.49239 -0.00703 -3.13637 3.11970 -0.00963 -3.13926 0.00158 -0.00555 3.13528 -3.13902 0.00238 0.00268 -3.13911 -0.00072 3.14106 -3.14156 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000032 0.006483 0.001154 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.642140e-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 R47 1 2 3 3 3 3 4 4 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 23 23 24 26 27 28 28 28 29 29 30 26 27 5 6 8 12 13 25 25 10 31 13 18 11 14 13 15 16 17 23 32 24 33 21 34 22 35 19 26 25 27 21 22 28 36 37 24 38 39 29 30 40 41 42 30 43 44 1.8062 1.8099 1.6194 1.6257 1.8327 1.8896 1.4031 1.4654 1.2358 1.3891 1.059 1.3301 1.3928 1.4534 1.4287 1.4524 1.4284 1.4043 1.4026 1.4023 1.0928 1.3986 1.0934 1.4114 1.0949 1.4128 1.0945 1.447 1.4236 1.4773 1.4242 1.4215 1.4199 1.5172 1.0959 1.0958 1.4215 1.0959 1.0938 1.4003 1.4057 1.1073 1.1037 1.1036 1.4138 1.0934 1.0927 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 A75 A76 A77 5 5 5 6 6 8 13 3 3 10 13 8 8 11 10 10 13 3 3 16 4 4 9 10 10 23 11 11 24 12 12 21 12 12 22 9 9 19 18 18 25 21 21 22 16 16 20 17 17 20 14 14 24 15 15 23 4 4 7 1 1 18 2 2 19 20 20 20 40 40 41 26 26 30 27 27 29 3 3 3 3 3 3 4 8 8 8 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 28 28 28 29 29 29 30 30 30 6 8 12 8 12 12 25 10 31 31 18 11 14 14 13 15 15 16 17 17 9 11 11 23 32 32 24 33 33 21 34 34 22 35 35 19 26 26 25 27 27 22 28 28 20 36 36 20 37 37 24 38 38 23 39 39 7 19 19 18 29 29 19 30 30 40 41 42 41 42 42 30 43 43 29 44 44 121.7095 103.3302 108.6186 110.5277 107.7695 103.3896 122.4211 127.2279 116.0347 116.648 120.3813 118.4931 123.2925 118.2143 121.1691 119.4473 119.3836 117.7615 118.5069 123.7165 121.9493 114.6633 123.3872 120.6151 119.1052 120.2173 121.2771 117.9169 120.806 117.5127 120.7995 121.6733 117.5461 120.6287 121.8014 122.2036 119.0076 118.7888 118.4104 118.5788 123.0107 118.7467 120.5505 120.7003 121.2446 119.2516 119.5032 121.2223 119.216 119.5608 121.3704 118.8338 119.7906 119.0675 120.4195 120.5093 115.6412 114.6281 129.7303 118.9473 119.5995 121.4515 122.5739 116.1083 121.3178 110.709 111.6026 111.6497 107.2404 107.2835 108.1457 119.9029 120.0354 120.0616 119.9583 119.8314 120.2104 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 6 6 12 12 5 5 6 6 8 8 25 25 13 13 3 3 31 31 18 18 13 13 8 8 14 14 8 8 11 11 10 10 15 15 10 10 13 13 3 3 17 17 3 3 16 16 10 10 32 32 11 11 33 33 12 12 34 34 12 12 35 35 9 9 26 26 9 9 19 19 18 18 27 27 18 18 25 25 22 22 28 28 21 21 28 28 21 21 21 22 22 22 14 14 38 38 1 1 18 18 2 2 19 19 26 26 43 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 26 26 26 26 27 27 27 27 29 29 29 8 8 8 8 8 8 12 12 12 12 12 12 13 13 25 25 10 10 10 10 13 13 18 18 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 19 19 19 19 26 26 26 26 25 25 25 25 27 27 27 27 21 21 21 21 22 22 22 22 28 28 28 28 28 28 24 24 24 24 29 29 29 29 30 30 30 30 30 30 30 10 31 10 31 10 31 16 17 16 17 16 17 9 11 7 19 11 14 11 14 4 11 19 26 13 15 13 15 23 32 23 32 4 9 4 9 24 33 24 33 21 34 21 34 22 35 22 35 24 38 24 38 23 39 23 39 20 36 20 36 20 37 20 37 25 27 25 27 1 29 1 29 4 7 4 7 2 30 2 30 16 36 16 36 17 37 17 37 40 41 42 40 41 42 15 39 15 39 30 43 30 43 29 44 29 44 27 44 27 -165.3103 18.2675 -33.5886 149.9892 81.5062 -94.916 -29.0544 149.582 -162.7158 15.9206 80.2319 -101.1317 -0.5475 179.6156 -179.5119 0.696 -172.7642 7.2154 3.6389 -176.3815 -0.185 179.6375 0.7197 -179.296 -0.5719 179.3749 179.4474 -0.6057 -179.0405 3.8258 0.9391 -176.1945 179.0292 -0.805 -0.9176 179.2481 -0.2256 179.8343 179.7223 -0.2179 179.4406 0.8045 0.8812 -177.7549 -179.4562 -1.1981 -0.9068 177.3512 -0.453 -179.6172 176.6487 -2.5154 0.7278 -179.9662 -179.3338 -0.0279 0.0295 -179.6779 178.653 -1.0545 0.0223 179.6692 -178.214 1.4329 -0.5123 179.5627 179.5033 -0.4216 0.0871 -179.4436 -179.928 0.5412 -0.1759 -179.9321 179.7455 -0.0107 -179.8909 0.0862 0.1878 -179.835 -0.8482 178.8585 178.5738 -1.7195 0.8214 -178.8243 -178.5998 1.7545 -88.2394 31.1335 152.3023 91.1712 -149.4559 -28.287 -0.394 -179.6993 178.7622 -0.5431 -179.839 0.1138 -0.3113 179.6416 -179.8732 0.1279 0.1483 -179.8507 -0.0396 179.9594 -179.9924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 447.2066999999997 AuxInfo=1/0/N:28,24,23,15,14,21,22,16,17,30,29,20,12,11,27,26,10,19,18,13,25,2,1,9,8,7,5,6,4,3/E:(6,7)(8,9)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1,27.1,28.1/rA:44ClClSOO1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;;s3;;s8;s10;s3;s4s9s11;s10;s11;s12;s12;s9;s18;;s16s20;s17s20;s14;s15s23;s4s7s19;s1s18;s2s19;s20;s26;s27s29;s8;s14;s15;s16;s17;s21;s22;s23;s24;s28;s28;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.213586 0.000000 4.726919 9.493071 0.000000 5.205007 4.467470 6.059580 0.000000 3.927717 9.421101 1.442909 6.540660 0.000000 6.018420 10.540540 1.444280 6.787575 2.514436 0.000000 6.341673 2.847460 8.151642 2.194413 8.485031 8.955635 0.000000 4.077268 7.952629 1.746231 4.340206 2.494409 2.597026 6.453276 0.000000 2.952805 5.145263 4.373950 2.361117 4.485010 5.400810 4.029422 2.819158 0.000000 5.099693 7.845760 2.822320 3.714232 3.833732 3.172630 5.908197 1.392892 3.024562 0.000000 5.172605 6.686621 4.121128 2.357935 4.943859 4.596484 4.542789 2.468427 2.468805 1.429566 0.000000 5.304738 9.789873 1.714994 6.429739 2.599000 2.586859 8.443133 2.702743 4.913401 3.479311 4.613023 0.000000 4.270154 5.312826 4.698822 1.380651 5.165847 5.482085 3.480309 2.979928 1.323184 2.544228 1.451410 5.171951 0.000000 6.434143 9.119640 3.184550 4.800276 4.463875 2.911408 6.965608 2.437123 4.441887 1.426293 2.452712 3.734089 3.816436 0.000000 6.540767 7.083194 5.266465 2.632793 6.239406 5.486761 4.538981 3.746900 3.704763 2.456112 1.423016 5.638030 2.452199 2.794267 0.000000 4.817976 9.421463 2.702796 6.594769 2.984833 3.859856 8.409853 3.403871 4.912917 4.313814 5.186839 1.401274 5.402494 4.866351 6.305488 0.000000 6.645039 10.680239 2.707585 7.031174 3.840542 2.934389 9.071681 3.590020 5.886779 3.924767 5.060741 1.400787 5.879420 3.706438 5.796618 2.422843 0.000000 2.702684 4.006690 5.553157 2.756888 5.415651 6.673136 3.639790 4.130969 1.395164 4.418375 3.735128 6.017726 2.360751 5.832153 4.803006 5.766801 7.069371 0.000000 4.017267 2.693798 6.805892 2.445452 6.788506 7.850656 2.434690 5.264732 2.452016 5.257739 4.249265 7.188797 2.804188 6.599436 4.975800 6.945067 8.120534 1.418742 0.000000 7.088716 10.857212 4.521193 7.850650 5.201846 5.189993 9.587802 5.193081 6.710116 5.622128 6.406659 2.806206 6.863314 5.737230 7.154147 2.426530 2.426380 7.594529 8.551376 0.000000 5.844477 9.982143 3.999644 7.316962 4.357545 4.996372 8.996134 4.619999 5.871976 5.318803 6.058577 2.423983 6.266755 5.754072 7.027164 1.393592 2.798061 6.623923 7.670675 1.406696 0.000000 7.427343 11.181417 4.002917 7.713803 4.984636 4.319353 9.619551 4.759247 6.710420 5.007486 5.950669 2.423817 6.683522 4.809947 6.572988 2.798368 1.393487 7.787651 8.752288 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5.659783 8.333831 4.212908 7.994955 6.356244 7.935496 9.330836 2.434715 1.411037 9.566009 8.594690 9.901248 8.457916 7.733320 2.509117 2.791994 0.000000 8.266047 11.648375 6.011690 8.865060 6.653613 6.641432 10.440114 6.614555 7.897988 6.947582 7.602167 4.296707 8.009264 7.021926 8.227717 3.791550 3.791792 8.678450 9.523784 1.490579 2.512440 2.513100 7.686995 8.267391 9.642037 8.896072 10.458885 0.000000 2.689802 3.992384 7.118437 5.045566 6.537665 8.375636 5.176127 6.052830 3.703740 6.655852 6.145392 7.537842 4.798968 8.081494 7.241649 6.952450 8.758339 2.439235 2.821157 8.916090 7.716515 9.380997 8.895054 8.532213 4.277581 1.387851 2.415638 9.888929 0.000000 4.000142 2.684171 8.128148 4.886041 7.706417 9.336056 4.420823 6.872898 4.215260 7.238509 6.470944 8.496938 5.032567 8.649972 7.359309 7.951293 9.622571 2.820319 2.442827 9.739636 8.626519 10.192021 9.285512 8.715242 3.783371 2.424788 1.387516 10.634558 1.408243 0.000000 3.079464 7.151100 2.400324 3.974577 2.574350 3.458592 5.942747 1.053782 2.029079 2.087872 2.644742 3.308940 2.603752 3.362548 4.053563 3.636479 4.393101 3.220741 4.460327 5.667605 4.870716 5.460573 4.521587 4.810804 4.809516 3.640576 5.651052 7.049604 5.027136 5.894275 0.000000 6.743141 10.033751 2.777996 5.809220 4.119518 2.080171 7.993040 2.678666 5.153198 2.191900 3.451740 3.413386 4.724373 1.097344 3.889770 4.717474 3.266490 6.544907 7.445927 5.552905 5.638595 4.491552 2.138038 3.413850 7.156534 7.278841 8.816063 6.883194 8.661353 9.358236 3.705691 0.000000 6.890978 6.433328 6.235366 2.199469 7.113205 6.545449 3.723037 4.631560 3.946383 3.442883 2.169716 6.561991 2.623632 3.891918 1.097697 7.094459 6.759975 4.791467 4.644204 7.916381 7.749434 7.443509 3.409576 2.150990 3.493877 6.175404 5.944465 8.902620 7.178608 7.084684 4.759852 4.987194 0.000000 3.873784 8.888246 2.858303 6.451777 2.632712 4.207416 8.162505 3.401348 4.506702 4.518585 5.285950 2.169419 5.243970 5.313483 6.542484 1.096544 3.418286 5.185851 6.443462 3.418470 2.157597 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3.450775 3.945406 9.119028 7.776399 9.646459 9.676655 9.499081 5.422141 2.165428 3.431890 10.148167 1.093419 2.177897 5.341291 9.109125 8.330790 5.904168 9.632725 7.547684 10.717647 10.721898 10.429196 10.236972 10.040094 11.155379 0.000000 4.957717 2.828012 8.839102 5.924481 8.148240 10.262105 5.145979 7.705803 5.332652 8.271855 7.579420 9.349652 6.142122 9.696306 8.512785 8.692137 10.599196 3.940628 3.452427 10.687821 9.443658 11.204277 10.399152 9.879288 4.715249 3.426732 2.167492 11.618518 2.178904 1.092712 6.657957 10.334158 8.249498 7.798686 11.202203 9.201143 12.217463 11.491663 10.640032 11.493123 11.584119 12.663995 2.511377 0.000000 0.1877199 0.0783225 0.0676421 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= 325 326 326 327 327 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 24310 NPrTT= 122934 LenC2= 19070 LenP2D= 56300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 4.21D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 325 325 325 325 325 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2534.38228626266 -2534.09266811599 0.289618146677 -2534.82030857972 -0.727640463735 -2534.68119263641 0.139115943315 -2535.09805511783 -0.416862481423 -2535.17176714255 -0.073712024718 -2535.17949625687 -0.007729114324 -2535.18237362699 -0.002877370116 -2535.18261542439 -0.000241797398 -2535.18263242312 -0.000016998730 -2535.18263803129 -0.000005608177 -2535.18265204195 -0.000014010658 -2535.18267174312 -0.000019701169 -2535.18266840878 0.000003334342 -2535.18267215899 -0.000003750216 -2535.18267227981 -0.000000120816 -2535.18267228169 -0.000000001885 -2535.18267228196 -0.000000000266 -2535.18267228188 0.000000000084 -2535.18267228191 -0.000000000029 -2535.18267228 20 2.528426102155e+03 -1.268477901112e+04 4.263568215603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394574 IEndB= 394574 NGot= 402653184 MDV= 402399507 LenX= 402399507 LenY= 402275162 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. 1.32838225e-01 2.28794299e+00 -2.23220968e-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 44 17 17 16 8 8 8 8 7 7 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 -0.029446668 0.000871480 -0.038363164 0.038863876 -0.000541245 0.031263879 0.056199485 0.058478658 0.085995037 -0.006503847 0.000027792 0.000844432 0.097200634 -0.042595759 -0.154116668 -0.166281777 -0.077387595 0.030268998 0.041681050 -0.001083478 0.061619556 0.041104744 -0.014621474 0.023577732 -0.009054944 -0.002042893 -0.012785639 -0.009211996 0.002268689 -0.007883506 0.003333888 -0.000367905 0.001386183 -0.007874800 0.066390564 0.004842977 -0.002717906 0.000832676 -0.008944021 -0.005546721 0.000037726 -0.014204151 0.013775114 -0.000763912 0.006141293 0.014937646 -0.009292230 -0.008099207 -0.011645871 -0.013723451 0.008047383 -0.014846350 0.000336862 0.000168155 0.004737605 -0.000097076 -0.002606089 -0.002383796 0.005390460 0.000114985 0.000314545 0.000325619 -0.000300759 0.000556781 0.002546144 -0.000242227 -0.006542282 0.000393829 0.014417001 -0.010677261 -0.000483074 0.007608943 -0.031212529 0.000758559 -0.038125217 0.012862831 -0.000617289 0.028484074 -0.018848148 0.000264001 -0.011498890 -0.001149705 0.014574209 0.001024613 0.010854928 0.000227783 -0.004477495 0.006229418 0.000282617 -0.010952677 -0.008641716 0.006558648 0.003343964 0.004537386 -0.000226900 0.001843008 -0.002385690 0.000183154 -0.003147386 -0.000874670 -0.001310023 -0.000158313 0.000678812 -0.000637601 -0.001489054 0.002617079 0.002504729 -0.001908520 -0.003355690 0.001723507 0.001554654 -0.002539767 -0.000297280 -0.000552379 -0.000223441 -0.000432923 0.004842434 0.001613431 0.001611085 0.002967982 0.002459522 0.000389300 -0.002400102 -0.003301182 -0.000478102 0.001046168 -0.000736730 0.000026423 -0.000098939 0.001444709 -0.000004304 0.000950954 0.166281777 0.028607508 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2535.27168441956 -2535.27178168270 -0.000097263146 -2535.27174395597 0.000037726733 -2535.27178467926 -0.000040723293 -2535.27187671269 -0.000092033428 -2535.27188769556 -0.000010982870 -2535.27186897537 0.000018720193 -2535.27189001669 -0.000021041326 -2535.27189117568 -0.000001158988 -2535.27189118276 -0.000000007079 -2535.27189118357 -0.000000000809 -2535.27189118383 -0.000000000256 -2535.27189118376 0.000000000068 -2535.27189118 13 2.525863291806e+03 -1.257199052633e+04 4.209028232362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394574 IEndB= 394574 NGot= 402653184 MDV= 402399507 LenX= 402399507 LenY= 402275162 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. (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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727056 -100.725051 -88.320932 -18.845946 -18.789205 -18.776711 -18.774972 -14.042147 -14.041396 -10.065506 -10.041808 -10.006425 -10.002693 -9.996392 -9.984857 -9.977487 -9.968787 -9.959198 -9.953482 -9.948843 -9.944823 -9.944225 -9.944194 -9.935784 -9.935644 -9.926970 -9.924911 -9.916300 -9.915388 -9.914014 -9.205770 -9.203963 -7.910859 -7.031819 -7.030232 -7.017821 -7.017102 -7.016229 -7.014818 -5.930548 -5.929702 -5.927792 -1.046679 -0.991466 -0.984235 -0.901913 -0.894763 -0.865317 -0.843422 -0.817900 -0.816913 -0.787713 -0.774822 -0.750149 -0.741582 -0.714864 -0.710341 -0.693801 -0.689015 -0.666644 -0.643949 -0.639314 -0.621585 -0.586228 -0.583704 -0.572724 -0.562212 -0.545232 -0.532232 -0.520394 -0.508349 -0.495707 -0.485823 -0.469998 -0.463469 -0.451721 -0.451264 -0.449160 -0.437436 -0.423668 -0.420483 -0.416539 -0.411894 -0.409346 -0.404111 -0.402946 -0.397046 -0.396278 -0.393220 -0.388758 -0.387872 -0.373508 -0.363891 -0.358258 -0.358091 -0.349173 -0.344701 -0.337330 -0.335357 -0.331268 -0.327884 -0.316721 -0.299800 -0.296332 -0.290664 -0.289750 -0.278228 -0.266806 -0.263374 -0.259930 -0.257904 -0.253202 -0.251097 -0.249211 -0.248063 -0.244935 -0.229841 -0.203126 -0.124369 -0.112600 -0.096607 -0.083621 -0.070027 -0.060083 -0.045980 -0.040148 -0.033478 -0.032911 -0.023856 -0.006583 -0.000767 0.002310 0.036700 0.067537 0.074478 0.080186 0.091154 0.093671 0.095291 0.101970 0.113083 0.113739 0.120898 0.127078 0.129240 0.133494 0.134164 0.137157 0.149112 0.153003 0.153877 0.159908 0.163293 0.173645 0.176593 0.183629 0.187482 0.192439 0.197235 0.208526 0.209806 0.218657 0.222832 0.228728 0.230160 0.236709 0.245138 0.249482 0.256562 0.257675 0.263775 0.267637 0.274334 0.280408 0.281145 0.285572 0.296858 0.302338 0.307290 0.314821 0.316608 0.318875 0.319729 0.327161 0.329777 0.334003 0.336039 0.338794 0.344130 0.347455 0.349213 0.355204 0.358788 0.363341 0.368423 0.371642 0.372884 0.376795 0.378957 0.387348 0.388003 0.389682 0.391162 0.392113 0.394130 0.396535 0.400391 0.407027 0.412376 0.417618 0.426867 0.434469 0.443841 0.452228 0.458259 0.465642 0.479529 0.482761 0.489622 0.491723 0.499940 0.505778 0.519238 0.523466 0.536149 0.555284 0.558144 0.561004 0.567652 0.569363 0.576413 0.587443 0.599135 0.600394 0.605241 0.610364 0.620855 0.628023 0.635634 0.648515 0.653100 0.660642 0.673255 0.678766 0.686933 0.692849 0.701272 0.709391 0.712040 0.724346 0.732612 0.735473 0.742160 0.762710 0.770397 0.786597 0.795689 0.808945 0.822929 0.833820 0.848546 0.859798 0.872396 0.877984 0.881206 0.893817 0.901238 0.912666 0.930025 0.938594 0.943615 0.948541 0.961578 0.969681 0.978168 0.984941 0.999090 1.002480 1.014377 1.020014 1.035985 1.052169 1.061898 1.067483 1.076850 1.094877 1.109543 1.133961 1.143791 1.156425 1.160604 1.168096 1.176677 1.210338 1.217393 1.228981 1.248623 1.281964 1.310992 1.322567 1.354310 1.376708 1.425494 1.440453 1.459162 1.490405 1.501555 1.583378 1.681268 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250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74386 1.22398 0.97528 1.00919 1.09634 0.93162 1.79362 1.80215 1.79109 0.22743 0.22763 0.22804 0.81294 0.91250 0.77714 0.75469 0.95828 0.71412 0.74385 1.22398 0.97512 1.00932 1.09893 0.91886 1.79089 1.80185 1.79432 0.22805 0.22763 0.22759 0.77485 0.90899 0.82015 0.71034 0.95170 0.76552 0.74104 1.22736 0.97805 1.00484 1.13934 0.59481 1.79617 1.79836 1.79562 0.20829 0.20901 0.20942 0.69869 0.71683 0.68038 0.30538 0.48704 0.40940 1.13241 0.85921 0.95506 0.89622 1.02207 1.22136 1.17437 0.19560 0.46037 0.34530 1.13287 0.85887 0.98140 1.01666 1.06443 1.23324 0.96488 0.41602 0.49313 0.35401 1.13285 0.85888 0.98015 1.01423 0.87876 1.17707 1.21010 0.31609 0.46203 0.48580 1.13257 0.85906 0.98432 0.85458 1.23247 1.00864 1.12487 0.35308 0.35047 0.24861 1.15936 0.83084 0.81577 0.89732 0.97596 1.15580 0.90659 0.34166 0.50286 0.17032 1.15956 0.83045 0.86278 0.76380 0.99887 0.94275 1.04611 0.14275 0.34352 0.11730 1.17443 0.81383 0.76704 0.36418 0.94980 0.77388 0.82946 -0.10685 0.17440 -0.09578 1.17423 0.81387 0.74275 0.49569 0.86751 0.85675 0.91799 -0.09206 0.24519 -0.13376 1.17446 0.81389 0.75099 0.57026 0.93213 0.76930 0.86785 -0.01392 -0.04968 0.21482 1.17451 0.81381 0.78832 0.31359 0.90619 0.78343 0.81000 -0.05033 0.18162 0.09690 1.17431 0.81407 0.74910 0.53509 0.90722 0.78988 0.94189 0.09386 0.24775 0.09904 1.17439 0.81399 0.75543 0.56367 0.95476 0.73549 0.91688 0.05620 0.22217 0.10319 1.17439 0.81404 0.75609 0.53895 0.91373 0.91634 0.78340 0.16030 -0.01568 0.19995 1.17439 0.81404 0.75638 0.53888 0.90251 0.93496 0.77664 0.11446 0.03101 0.19408 1.17435 0.81385 0.76349 0.33345 0.85911 0.80192 0.92430 0.01982 0.19430 -0.28194 1.17425 0.81393 0.74561 0.44700 0.90420 0.84699 0.88402 -0.25624 0.23816 -0.04521 1.17446 0.81405 0.76325 0.38765 0.88516 0.91014 0.76327 -0.15636 -0.12619 0.13297 1.17440 0.81406 0.75382 0.55268 0.89978 0.91530 0.79320 0.13197 0.10377 0.22187 1.17440 0.81405 0.75345 0.55604 0.91170 0.90777 0.78954 0.17503 0.06200 0.22894 1.17445 0.81408 0.76021 0.53863 0.94628 0.72553 0.91875 0.12691 0.23212 -0.01876 1.17436 0.81417 0.74989 0.53777 0.91001 0.77718 0.93549 -0.02379 0.24942 0.13689 1.17459 0.81382 0.79732 0.23593 0.76954 0.76088 0.92054 0.12849 0.16166 0.10300 1.17442 0.81384 0.73639 0.76115 0.88018 0.83681 0.83886 0.06975 0.25121 0.01806 1.17447 0.81382 0.74135 0.74576 0.85515 0.81078 0.86918 -0.02285 0.24003 0.08070 1.17418 0.81434 0.72351 0.73346 0.93722 0.86724 0.93117 0.24589 0.13789 0.23281 1.17440 0.81404 0.75826 0.52390 0.90377 0.75151 0.95513 -0.02519 0.21591 0.13904 1.17436 0.81407 0.75365 0.52970 0.95420 0.77600 0.89034 0.17323 0.22195 -0.05162 0.44160 0.10409 0.50703 0.21390 0.51095 0.20935 0.50714 0.20985 0.50724 0.21543 0.51406 0.24054 0.51414 0.24032 0.51514 0.25133 0.51483 0.24794 0.50528 0.25036 0.50904 0.25908 0.50927 0.25905 0.50919 0.22221 0.50921 0.21983 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 44 Cl Cl S O O O O N N 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 0.020097 0.028060 0.999984 -0.261961 -0.515513 -0.515973 -0.148674 -0.756478 -0.207899 0.355616 0.111848 -0.030098 0.181958 -0.352200 -0.296161 -0.241505 -0.237349 0.397360 0.247281 0.451588 -0.360859 -0.372921 -0.218197 -0.261387 0.134213 -0.380685 -0.308369 -0.797708 -0.210786 -0.235885 0.454309 0.279072 0.279700 0.283019 0.277329 0.245399 0.245540 0.233526 0.237232 0.244356 0.231883 0.231687 0.268598 0.270958 0.00000 -6.00275951e-02 2.46045153e+00 -1.36413072e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1526 6.2538 -0.3467 6.2653 -178.6398 -181.1922 -211.0438 -14.3492 -32.2003 -10.0312 11.6521 9.0997 -20.7518 -14.3492 -32.2003 -10.0312 -178.2043 242.3415 -16.1090 -108.9841 101.2236 -71.5305 -104.1154 76.0216 -38.9173 57.3522 -11511.6013 -3865.7774 -5234.0192 1423.6256 -1774.8962 1398.5175 940.0021 -1547.5827 1062.2797 -2675.9201 -3060.1764 -1574.5269 389.4832 -347.4729 666.0804 0 -2535.2718912 9.482E-9 4.953E-5 8.6630763,6.7654035,-15.4284799,-10.6682576,-23.9401394,-7.4579701 C01 [X(C21H14Cl2N2O4S1)] -0.0600276 2.4604515 -0.1364131 @ -0.000070186 0.000022109 -0.000055847 0.000054343 0.000006106 0.000016548 0.000131845 0.000014799 0.000006559 -0.000166162 -0.000028255 0.000002313 -0.000044764 -0.000009871 0.000030515 -0.000086882 -0.000034815 -0.000057870 0.000134423 -0.000006828 0.000220552 0.000035221 0.000087069 -0.000033343 0.000027825 0.000018435 -0.000098571 -0.000013600 0.000001292 0.000016991 0.000014497 0.000013138 0.000028802 0.000084361 -0.000021822 0.000006010 0.000010687 -0.000007695 0.000096844 -0.000031767 -0.000005829 -0.000037950 0.000046398 0.000004492 -0.000050434 -0.000003910 -0.000041773 -0.000018947 -0.000047431 -0.000036811 0.000038312 -0.000006734 -0.000015997 0.000000117 -0.000000070 0.000016100 0.000052824 -0.000008123 0.000003004 -0.000006792 -0.000015088 0.000009710 0.000017821 0.000012457 0.000003959 -0.000016453 0.000005475 0.000003522 0.000085554 -0.000049207 0.000003964 -0.000016158 -0.000027086 0.000013788 -0.000300191 0.000054763 -0.000024002 0.000075962 -0.000018942 -0.000010410 0.000005656 -0.000002119 0.000042102 0.000011858 -0.000003275 0.000007987 -0.000026572 0.000025324 -0.000004035 -0.000000021 -0.000087029 -0.000017104 0.000026566 0.000018702 -0.000005506 0.000004227 0.000012912 0.000004764 0.000010712 -0.000006326 0.000008084 -0.000004586 0.000004506 0.000008541 -0.000020050 0.000006291 0.000003977 -0.000003891 -0.000002803 0.000000583 0.000004371 0.000002705 -0.000005945 -0.000008714 0.000014659 0.000003353 0.000011342 0.000008670 0.000001300 -0.000012793 -0.000003219 -0.000009140 -0.000009631 -0.000000376 -0.000011116 0.000009130 -0.000007094 -0.000006650 -0.000000489 -0.000003870 0.000001428 -0.000000283 447.2066999999997 AuxInfo=1/0/N:28,24,23,15,14,21,22,16,17,30,29,20,12,11,27,26,10,19,18,13,25,2,1,9,8,7,5,6,4,3/E:(6,7)(8,9)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1,27.1,28.1/rA:44ClClSOO1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;;s3;;s8;s10;s3;s4s9s11;s10;s11;s12;s12;s9;s18;;s16s20;s17s20;s14;s15s23;s4s7s19;s1s18;s2s19;s20;s26;s27s29;s8;s14;s15;s16;s17;s21;s22;s23;s24;s28;s28;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000289095 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H14Cl2N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 447.2066999999997 0 1 AuxInfo=1/0/N:28,24,23,15,14,21,22,16,17,30,29,20,12,11,27,26,10,19,18,13,25,2,1,9,8,7,5,6,4,3/E:(6,7)(8,9)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1,27.1,28.1/rA:44ClClSOO1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;;s3;;s8;s10;s3;s4s9s11;s10;s11;s12;s12;s9;s18;;s16s20;s17s20;s14;s15s23;s4s7s19;s1s18;s2s19;s20;s26;s27s29;s8;s14;s15;s16;s17;s21;s22;s23;s24;s28;s28;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18130.inp" -scrdir="/scratch/" chk=000289095-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 000289095 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 35 35 32 16 16 16 16 14 14 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 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 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 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 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| 0.000295 0.000061 0.114704 0.026040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.229918e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3301.8270564936 352 812 352 118 118 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 44 44 44 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 0 447.2066999999997 AuxInfo=1/0/N:28,24,23,15,14,21,22,16,17,30,29,20,12,11,27,26,10,19,18,13,25,2,1,9,8,7,5,6,4,3/E:(6,7)(8,9)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1,27.1,28.1/rA:44ClClSOO1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;;s3;;s8;s10;s3;s4s9s11;s10;s11;s12;s12;s9;s18;;s16s20;s17s20;s14;s15s23;s4s7s19;s1s18;s2s19;s20;s26;s27s29;s8;s14;s15;s16;s17;s21;s22;s23;s24;s28;s28;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.426779 0.000000 4.211417 9.467169 0.000000 5.291589 4.680030 6.079925 0.000000 3.238127 9.224761 1.619382 6.555447 0.000000 5.695780 10.721477 1.625733 6.967570 2.834247 0.000000 6.486285 2.974321 8.199878 2.289557 8.450105 9.190426 0.000000 3.766276 7.929938 1.832725 4.263841 2.711060 2.844553 6.425565 0.000000 2.995204 5.328704 4.209781 2.390198 4.332647 5.406300 4.119987 2.601941 0.000000 4.933733 8.018078 2.892870 3.758710 4.044613 3.354687 6.042422 1.389064 2.939667 0.000000 5.152184 6.914781 4.200349 2.403934 5.116081 4.792915 4.689268 2.442940 2.450531 1.453370 0.000000 4.917554 9.969414 1.889623 6.660845 2.854295 2.844078 8.714611 2.921215 4.950065 3.698400 4.871756 0.000000 4.315567 5.520143 4.680469 1.403070 5.185218 5.612287 3.585938 2.867866 1.330143 2.531188 1.452430 5.354808 0.000000 6.225919 9.335346 3.296955 4.874484 4.741179 3.092849 7.153141 2.479812 4.363789 1.428719 2.473237 3.947924 3.815246 0.000000 6.553173 7.412695 5.378015 2.739009 6.446077 5.695092 4.781133 3.743942 3.724488 2.488747 1.428409 5.925824 2.487125 2.831136 0.000000 4.437740 9.542770 2.831045 6.800981 3.151732 4.105602 8.634977 3.575063 4.959623 4.504556 5.425966 1.404308 5.577043 5.048203 6.572270 0.000000 6.293438 11.012951 2.840404 7.376428 4.074157 3.095193 9.499462 3.800981 5.979719 4.171468 5.383308 1.402614 6.136640 3.952875 6.175985 2.475097 0.000000 2.788907 4.167763 5.313953 2.777044 5.102358 6.622009 3.698412 3.888581 1.392804 4.332386 3.722799 5.971559 2.362865 5.755775 4.847063 5.713893 7.103515 0.000000 4.133126 2.842516 6.650775 2.476704 6.536820 7.884925 2.458377 5.087454 2.486295 5.243392 4.287129 7.237531 2.837737 6.609178 5.085242 6.968914 8.280611 1.446962 0.000000 6.837072 11.272630 4.687163 8.285647 5.418034 5.412512 10.108772 5.420182 6.909335 5.899543 6.787063 2.797603 7.208849 5.989581 7.594729 2.468629 2.468131 7.733782 8.812483 0.000000 5.574380 10.251497 4.143880 7.644074 4.532972 5.232980 9.368877 4.814830 6.022003 5.550407 6.370231 2.407336 6.539979 5.961122 7.377257 1.411388 2.836197 6.694654 7.830562 1.421536 0.000000 7.124433 11.616997 4.151501 8.154663 5.210116 4.495477 10.162135 4.983855 6.877327 5.287841 6.335021 2.407507 7.018193 5.079799 7.031383 2.836805 1.412779 7.900824 9.004786 1.419886 2.445058 0.000000 7.392843 9.668644 4.696349 5.014481 6.135277 4.369061 7.178004 3.747985 5.152028 2.459298 2.830996 5.183533 4.283115 1.402260 2.430806 6.246164 4.981065 6.500741 7.112936 6.883659 7.010945 5.927050 0.000000 7.548640 8.805687 5.591037 4.136684 6.884811 5.539482 6.120643 4.258137 4.910423 2.869923 2.463939 6.065935 3.778495 2.462197 1.398638 6.931798 6.016932 6.133197 6.468268 7.643749 7.665926 6.860806 1.421526 0.000000 5.296889 3.216281 7.023218 1.465395 7.222039 8.074554 1.235848 5.278654 2.894646 5.037294 3.787964 7.582215 2.514090 6.254676 4.196959 7.498902 8.438690 2.512003 1.477295 9.103713 8.307246 9.154992 6.473375 5.591555 0.000000 1.806235 4.621159 5.414371 4.200188 4.791003 6.849098 4.915411 4.384996 2.426800 5.179731 4.877125 6.056095 3.649430 6.596959 6.122393 5.585419 7.336338 1.423552 2.470657 7.788118 6.580912 8.103658 7.525385 7.336684 3.811352 0.000000 4.620071 1.809905 7.773918 3.818983 7.444315 9.085561 3.052900 6.337726 3.760476 6.619142 5.709223 8.321343 4.258111 8.004203 6.489235 7.887126 9.439460 2.468571 1.424248 9.770618 8.687719 10.102246 8.536557 7.878578 2.550181 2.813847 0.000000 8.089621 12.171658 6.204164 9.380210 6.887966 6.882924 11.066660 6.863881 8.164070 7.254569 8.028209 4.314572 8.417522 7.298175 8.725187 3.856154 3.857332 8.899134 9.877457 1.517190 2.552482 2.552964 8.051666 8.740091 10.137876 8.944650 10.763759 0.000000 2.778815 4.071942 6.747676 5.091651 5.980686 8.199550 5.222876 5.784608 3.718504 6.557058 6.149090 7.318510 4.824509 7.979895 7.310089 6.703363 8.620269 2.463223 2.851989 8.859646 7.587458 9.305787 8.864525 8.584522 4.328766 1.400279 2.441227 9.916636 0.000000 4.099016 2.736929 7.821465 4.939471 7.216815 9.227766 4.452782 6.632628 4.240005 7.179316 6.500105 8.362743 5.069836 8.603611 7.468661 7.779649 9.594393 2.847919 2.466893 9.797834 8.587252 10.241946 9.314738 8.823867 3.835598 2.435898 1.405654 10.787441 1.413821 0.000000 2.844380 7.014462 2.486823 3.794178 2.770301 3.735771 5.783888 1.059049 1.729624 2.090616 2.579639 3.473545 2.417566 3.404699 4.002128 3.748711 4.552933 2.897768 4.183275 5.825170 5.000091 5.621969 4.549645 4.803902 4.581160 3.327514 5.364644 7.225017 4.727298 5.590181 0.000000 6.447934 10.197181 2.878390 5.862247 4.413952 2.239774 8.150842 2.731466 5.040141 2.180461 3.464223 3.556427 4.703535 1.092821 3.922785 4.833608 3.401559 6.421609 7.412408 5.690349 5.755090 4.634730 2.168654 3.449861 7.195435 7.090172 8.772204 7.037986 8.489811 9.246745 3.774121 0.000000 6.968470 6.820681 6.329137 2.325217 7.280194 6.743403 4.008928 4.607578 3.999103 3.468303 2.167590 6.845076 2.669828 3.924366 1.093431 7.361492 7.148440 4.882391 4.800536 8.387401 8.117994 7.928075 3.431898 2.172142 3.665966 6.257586 6.135271 9.446419 7.309704 7.258704 4.675372 5.015861 0.000000 3.464936 8.876269 2.937720 6.553218 2.726254 4.433317 8.252783 3.520381 4.497840 4.651056 5.449574 2.178396 5.340753 5.442737 6.723550 1.094882 3.459070 5.059214 6.366678 3.468114 2.193988 3.931234 6.694539 7.267114 7.081371 4.721798 7.168570 4.745008 5.770632 6.922487 3.402273 5.318724 7.438494 0.000000 6.854579 11.486973 2.951045 7.571969 4.372051 2.617304 9.784051 3.915021 6.313656 4.071386 5.378254 2.174700 6.330843 3.510298 6.031860 3.457626 1.094451 7.544345 8.701905 3.467834 3.930001 2.196227 4.460729 5.661277 8.747653 7.877772 9.934300 4.747564 9.215380 10.165994 4.828418 2.752620 7.068620 4.348068 0.000000 5.667020 10.164886 5.000030 8.027408 5.134850 6.209905 9.556150 5.559870 6.392032 6.353466 7.033855 3.403600 7.011947 6.899429 8.071824 2.169029 3.932065 6.858917 7.934489 2.180879 1.095917 3.438778 7.934718 8.480460 8.522082 6.605083 8.640483 2.755311 7.449153 8.431305 5.568897 6.767343 8.722706 2.521975 5.025724 0.000000 8.190844 12.505756 5.010136 8.875213 6.170875 5.079041 10.901889 5.817679 7.775533 5.941271 6.976475 3.403086 7.789925 5.504268 7.502571 3.932586 2.169824 8.850202 9.903762 2.179950 3.439351 1.095834 6.166476 7.149972 9.946378 9.130245 11.040442 2.757797 10.347692 11.245256 6.537807 5.009640 8.406060 5.026897 2.524658 4.345999 0.000000 8.354426 10.746282 5.294167 6.079366 6.805976 4.672098 8.202957 4.631619 6.227695 3.444002 3.926795 5.692063 5.378904 2.156269 3.423799 6.859784 5.247048 7.585835 8.207883 7.231224 7.539728 6.129191 1.095878 2.183949 7.542579 8.580457 9.631686 8.331421 9.931759 10.406115 5.514723 2.481166 4.340998 7.415539 4.552026 8.518843 6.188072 0.000000 8.591248 9.332292 6.655232 4.760359 7.971913 6.509244 6.502572 5.351970 5.865088 3.963729 3.455617 7.064924 4.654540 3.450367 2.168393 7.934481 6.903320 7.015416 7.193626 8.469665 8.587661 7.657640 2.189983 1.093842 6.160425 8.278612 8.573175 9.473631 9.478352 9.610456 5.879098 4.349218 2.512465 8.308772 6.497577 9.395945 7.837254 2.521343 0.000000 8.337317 11.842162 6.663494 9.086615 7.433039 7.393841 10.664196 7.048205 8.115893 7.287792 7.889747 4.805937 8.254965 7.356101 8.469997 4.337473 4.354083 8.819003 9.665659 2.171641 3.068755 3.090497 7.967133 8.508374 9.821793 8.982193 10.547713 1.107265 9.924782 10.671488 7.370055 7.242205 9.102164 5.185148 5.211802 3.172467 3.211592 8.271176 9.168399 0.000000 8.147423 12.345044 6.693794 9.912331 7.143512 7.500357 11.492873 7.418113 8.561999 7.955161 8.707489 4.836898 8.952269 8.128878 9.502146 4.111687 4.612943 9.162761 10.154966 2.180167 2.720846 3.422878 8.964206 9.623625 10.547630 9.052758 10.925071 1.103730 9.914775 10.821680 7.664567 7.867857 10.192027 4.830980 5.569910 2.517344 3.743460 9.303511 10.397329 1.780080 0.000000 8.983088 13.176445 6.698845 10.181315 7.479474 7.146682 11.948614 7.490338 9.004773 7.808882 8.668740 4.838421 9.193022 7.665376 9.284695 4.619967 4.107589 9.823845 10.822902 2.180625 3.432256 2.712138 8.354737 9.145604 11.024527 9.903169 11.761145 1.103562 10.921165 11.811648 7.963497 7.299136 10.055731 5.579599 4.824905 3.756185 2.500875 8.495527 9.826661 1.780439 1.787385 0.000000 2.907472 4.913977 7.096386 6.150589 6.117757 8.573435 6.303298 6.379144 4.591105 7.298222 7.041595 7.638583 5.782055 8.699085 8.266384 6.919446 8.991614 3.450775 3.945406 9.119029 7.776399 9.646459 9.676656 9.499081 5.422141 2.165428 3.431889 10.148167 1.093419 2.177896 5.341291 9.109126 8.330791 5.904169 9.632726 7.547684 10.717648 10.721898 10.429196 10.236972 10.040094 11.155379 0.000000 4.957717 2.828012 8.839102 5.924481 8.148240 10.262105 5.145979 7.705803 5.332652 8.271855 7.579420 9.349652 6.142122 9.696306 8.512786 8.692137 10.599196 3.940627 3.452427 10.687821 9.443659 11.204277 10.399152 9.879288 4.715249 3.426732 2.167492 11.618518 2.178904 1.092712 6.657957 10.334158 8.249498 7.798687 11.202203 9.201143 12.217464 11.491663 10.640033 11.493123 11.584119 12.663995 2.511377 0.000000 C21H14Cl2N2O4S 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 0 447.2066999999997 AuxInfo=1/0/N:28,24,23,15,14,21,22,16,17,30,29,20,12,11,27,26,10,19,18,13,25,2,1,9,8,7,5,6,4,3/E:(6,7)(8,9)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1,27.1,28.1/rA:44ClClSOO1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;;s3;;s8;s10;s3;s4s9s11;s10;s11;s12;s12;s9;s18;;s16s20;s17s20;s14;s15s23;s4s7s19;s1s18;s2s19;s20;s26;s27s29;s8;s14;s15;s16;s17;s21;s22;s23;s24;s28;s28;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1877199 0.0783225 0.0676421 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= 24310 NPrTT= 122934 LenC2= 19070 LenP2D= 56300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 4.21D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 324 325 325 325 325 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2534.42704263444 -2533.57419901249 0.852843621949 -2534.47910783566 -0.904908823177 -2534.40218792793 0.076919907738 -2535.20694968280 -0.804761754877 -2535.16639580797 0.040553874835 -2535.19549956351 -0.029103755544 -2535.26989546559 -0.074395902075 -2535.27101491555 -0.001119449967 -2535.27159892821 -0.000584012657 -2535.27166441701 -0.000065488801 -2535.27167194476 -0.000007527751 -2535.27180609006 -0.000134145299 -2535.27182095783 -0.000014867765 -2535.27180635510 0.000014602729 -2535.27182257763 -0.000016222530 -2535.27182328463 -0.000000707001 -2535.27182328814 -0.000000003510 -2535.27182328868 -0.000000000541 -2535.27182328900 -0.000000000320 -2535.27182328904 -0.000000000040 -2535.27182329 21 2.525863878288e+03 -1.257199177856e+04 4.209029020490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 395146 IEndB= 395146 NGot= 402653184 MDV= 402398935 LenX= 402398935 LenY= 402274590 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652388 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= 660000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.76D-14 1.00D-09 XBig12= 1.25D+03 1.86D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.76D-14 1.00D-09 XBig12= 3.30D+02 2.37D+00. 132 vectors produced by pass 2 Test12= 2.76D-14 1.00D-09 XBig12= 1.99D+00 2.01D-01. 132 vectors produced by pass 3 Test12= 2.76D-14 1.00D-09 XBig12= 3.92D-03 7.25D-03. 119 vectors produced by pass 4 Test12= 2.76D-14 1.00D-09 XBig12= 2.11D-06 1.08D-04. 33 vectors produced by pass 5 Test12= 2.76D-14 1.00D-09 XBig12= 2.59D-10 1.84D-06. 3 vectors produced by pass 6 Test12= 2.76D-14 1.00D-09 XBig12= 4.84D-14 2.97D-08. 1 vectors produced by pass 7 Test12= 2.76D-14 1.00D-09 XBig12= 1.94D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 684 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 337.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.917 48.287 357.242 -20.184 18.391 210.932 838.790 144.374 800.663 -104.039 93.378 421.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10967.600S 2018-04-13T23:14:40.000+02:00 -100.72705 -100.72503 -88.32092 -18.84594 -18.78921 -18.77671 -18.77497 -14.04214 -14.04140 -10.06551 -10.04180 -10.00641 -10.00269 -9.99639 -9.98486 -9.97749 -9.96878 -9.95919 -9.95348 -9.94884 -9.94483 -9.94422 -9.94419 -9.93578 -9.93564 -9.92697 -9.92491 -9.91630 -9.91539 -9.91401 -9.20576 -9.20394 -7.91085 -7.03181 -7.03021 -7.01781 -7.01710 -7.01621 -7.01480 -5.93054 -5.92970 -5.92779 -1.04668 -0.99146 -0.98423 -0.90191 -0.89476 -0.86531 -0.84342 -0.81789 -0.81689 -0.78771 -0.77482 -0.75015 -0.74159 -0.71486 -0.71035 -0.69380 -0.68901 -0.66664 -0.64395 -0.63931 -0.62159 -0.58623 -0.58371 -0.57272 -0.56221 -0.54523 -0.53223 -0.52039 -0.50833 -0.49570 -0.48582 -0.46999 -0.46346 -0.45172 -0.45126 -0.44916 -0.43743 -0.42367 -0.42048 -0.41654 -0.41189 -0.40936 -0.40411 -0.40294 -0.39705 -0.39628 -0.39322 -0.38876 -0.38787 -0.37350 -0.36390 -0.35826 -0.35809 -0.34917 -0.34470 -0.33733 -0.33535 -0.33127 -0.32788 -0.31672 -0.29979 -0.29633 -0.29066 -0.28974 -0.27823 -0.26680 -0.26337 -0.25993 -0.25790 -0.25320 -0.25110 -0.24921 -0.24807 -0.24494 -0.22984 -0.20313 -0.12437 -0.11260 -0.09661 -0.08362 -0.07003 -0.06008 -0.04598 -0.04014 -0.03347 -0.03291 -0.02385 -0.00658 -0.00077 0.00231 0.03671 0.06754 0.07449 0.08019 0.09115 0.09367 0.09530 0.10197 0.11308 0.11374 0.12089 0.12708 0.12924 0.13351 0.13416 0.13715 0.14911 0.15301 0.15388 0.15991 0.16329 0.17363 0.17658 0.18363 0.18748 0.19245 0.19723 0.20853 0.20980 0.21864 0.22286 0.22875 0.23018 0.23674 0.24514 0.24945 0.25655 0.25770 0.26378 0.26765 0.27433 0.28039 0.28114 0.28561 0.29684 0.30237 0.30730 0.31483 0.31662 0.31887 0.31972 0.32716 0.32976 0.33401 0.33605 0.33879 0.34412 0.34745 0.34922 0.35522 0.35879 0.36336 0.36845 0.37164 0.37289 0.37679 0.37896 0.38735 0.38798 0.38968 0.39117 0.39212 0.39413 0.39657 0.40043 0.40700 0.41237 0.41760 0.42687 0.43446 0.44386 0.45221 0.45826 0.46563 0.47953 0.48274 0.48962 0.49172 0.49993 0.50579 0.51924 0.52347 0.53615 0.55530 0.55816 0.56102 0.56767 0.56935 0.57641 0.58745 0.59913 0.60038 0.60524 0.61036 0.62086 0.62802 0.63563 0.64850 0.65308 0.66063 0.67325 0.67879 0.68695 0.69284 0.70127 0.70939 0.71204 0.72434 0.73262 0.73547 0.74216 0.76274 0.77040 0.78659 0.79567 0.80894 0.82291 0.83382 0.84854 0.85979 0.87239 0.87797 0.88120 0.89381 0.90124 0.91267 0.93002 0.93860 0.94360 0.94855 0.96158 0.96969 0.97815 0.98494 0.99908 1.00244 1.01438 1.01998 1.03596 1.05213 1.06190 1.06748 1.07685 1.09489 1.10956 1.13395 1.14379 1.15646 1.16060 1.16810 1.17670 1.21034 1.21737 1.22897 1.24862 1.28195 1.31098 1.32256 1.35428 1.37672 1.42550 1.44044 1.45917 1.49041 1.50157 1.58337 1.68126 1.72415 5.05352 5.08179 5.15142 5.85767 5.86681 5.89077 5.90499 5.91836 5.96753 7.39100 8.83244 8.86138 22.21519 22.26613 22.32183 22.46822 22.48812 22.50627 22.53484 22.54329 22.54965 22.56370 22.58797 22.60552 22.62911 22.63260 22.64140 22.66301 22.67562 22.69211 22.74082 22.75320 22.76707 31.51868 31.53642 41.43724 41.44634 41.49424 41.52626 191.63429 217.74142 217.76924 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 44 Cl Cl S O O O O N N 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 0.020262 0.028062 0.999990 -0.262022 -0.515547 -0.515964 -0.148698 -0.756395 -0.207991 0.355486 0.112012 -0.029763 0.182086 -0.352255 -0.296187 -0.241793 -0.237433 0.397528 0.247126 0.451564 -0.360754 -0.372895 -0.218213 -0.261440 0.134262 -0.380988 -0.308299 -0.797760 -0.210741 -0.235877 0.454321 0.279098 0.279704 0.283085 0.277252 0.245379 0.245560 0.233520 0.237249 0.244363 0.231881 0.231685 0.268592 0.270952 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 29 30 Cl Cl S O O O O N N C C C C C C C C C C C C C C C C C C C C C 0.020262 0.028062 0.999990 -0.262022 -0.515547 -0.515964 -0.148698 -0.302074 -0.207991 0.355486 0.112012 -0.029763 0.182086 -0.073157 -0.016483 0.041292 0.039819 0.397528 0.247126 0.451564 -0.115375 -0.127336 0.015307 -0.024191 0.134262 -0.380988 -0.308299 -0.089832 0.057851 0.035075 0.00000 9.57635565e-01 -1.06288717e+00 2.00727816e+00 4.44916980e+02 4.82869108e+01 3.57241683e+02 -2.01842430e+01 1.83907532e+01 2.10932370e+02 -20.0452 -9.6535 -4.9360 -1.7820 0.0017 0.0020 0.0021 5.5231 13.5501 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.5031 -5.2819 13.5043 27.3865 31.7068 36.2279 67.0584 79.3593 84.8611 90.6502 120.0470 128.2218 131.7119 141.7458 170.0912 175.1892 186.0134 217.8048 224.4414 229.3505 253.4507 273.6078 282.2536 295.3016 307.4810 312.9533 323.3026 357.4897 373.1359 381.6759 406.6163 413.0147 435.3994 442.4498 447.1834 482.0535 489.7745 506.0395 523.6721 565.2039 579.6031 583.5521 588.4153 597.6966 620.0331 635.1801 656.1257 670.6334 685.7504 689.5214 707.3005 754.8907 773.3171 776.4645 779.1806 785.6007 808.9007 817.9905 819.3212 825.2414 844.9224 860.3425 871.6280 884.3490 907.0060 923.5432 948.0600 952.9366 959.7069 973.8734 980.3595 989.8599 992.8580 995.8453 1020.1420 1045.4154 1048.5783 1049.8465 1118.2341 1121.2151 1128.6842 1133.3911 1177.2348 1186.1147 1198.9089 1217.8282 1221.0451 1240.9936 1297.6520 1303.3529 1317.9008 1343.8859 1348.3186 1379.6974 1380.3939 1390.0258 1393.0181 1399.7087 1430.5784 1449.7799 1470.6230 1472.5085 1474.0383 1482.2524 1528.7853 1550.1039 1566.1016 1586.0478 1593.2616 1595.1703 1620.3655 1703.2615 2950.8631 2981.1534 3063.8279 3093.3392 3137.3055 3137.5514 3139.1814 3159.2881 3160.9995 3166.9401 3168.6551 3171.4581 3181.6142 3187.2082 1.3900 2.3290 7.6127 4.2104 12.5992 6.3709 12.3865 6.8908 5.1881 10.2144 11.1808 6.5408 5.4686 8.5952 8.8350 12.4237 7.2785 10.8263 9.9342 9.9907 6.9507 8.9276 7.3395 5.9308 4.9339 21.7296 5.5031 9.0550 5.6033 4.7475 2.8659 10.6323 3.9053 7.6927 6.7474 4.7383 10.2640 3.1510 3.5106 9.5247 6.1193 7.6574 5.1570 9.5732 6.9440 8.4702 6.0736 6.2874 7.9782 7.5380 3.3059 2.8756 2.2218 2.5216 7.7491 9.7016 7.9589 1.3372 4.1899 1.5820 1.2474 2.8762 1.6644 1.3784 10.3279 9.1897 1.3558 10.9848 1.3118 1.3618 1.3857 1.5024 4.7227 1.3438 8.2581 2.1886 2.2340 1.7000 2.0001 1.3021 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