Gaussian 09 GINC-KIMIK2026 CBGUSER 000231773 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 407.78659999999974 0 1 AuxInfo=1/0/N:27,26,24,25,22,23,20,21,18,19,17,15,14,16,13,12,11,10,1,9,8,6,7,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:42ClSSO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s2;s3;s8;s9s10;s2;s3;s10;s11;s1s14;s15s16;s12;s12;s13;s13;s18;s19;s20;s21;s22s23;s24s25;s8;s9;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21889.inp" -scrdir="/scratch/" chk=000231773.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231773 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 35 32 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 0 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 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 (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 1 2 2 2 2 3 3 3 3 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 16 4 5 8 12 6 7 9 13 10 28 11 29 11 14 15 18 19 20 21 16 30 17 31 17 32 22 33 23 34 24 35 25 36 26 37 26 38 27 39 27 40 41 42 1.7294 1.4462 1.4421 1.7338 1.7226 1.4483 1.4481 1.7337 1.7211 1.4062 1.0364 1.4419 1.03 1.4336 1.4087 1.4003 1.4 1.3991 1.3995 1.3993 1.3921 1.0972 1.397 1.0991 1.3938 1.0885 1.3971 1.0963 1.3979 1.096 1.3973 1.096 1.3977 1.0957 1.3998 1.0895 1.3991 1.0898 1.3997 1.0895 1.3993 1.0896 1.0914 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 6 6 6 7 7 9 2 2 10 3 3 11 8 8 11 9 9 10 2 2 18 3 3 20 10 10 16 11 11 17 1 1 14 15 15 16 12 12 22 12 12 23 13 13 24 13 13 25 18 18 26 19 19 26 20 20 27 21 21 27 22 22 23 24 24 25 2 2 2 2 2 2 3 3 3 3 3 3 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 5 8 12 8 12 12 7 9 13 9 13 13 10 28 28 11 29 29 11 14 14 10 15 15 18 19 19 20 21 21 16 30 30 17 31 31 14 17 17 16 32 32 22 33 33 23 34 34 24 35 35 25 36 36 26 37 37 26 38 38 27 39 39 27 40 40 23 41 41 25 42 42 121.2522 102.2806 110.0051 108.7096 109.6534 103.2177 119.6639 103.3766 110.9444 108.2614 110.0675 102.9568 126.9213 118.1666 114.7682 118.5337 117.9146 112.42 119.802 121.4264 118.7656 118.263 121.6755 120.0609 119.5989 120.3237 120.0748 119.7718 120.0154 120.2128 119.0717 121.2326 119.6024 120.8622 119.7397 119.3882 118.4004 118.6567 122.9425 118.2711 120.5772 121.1506 120.0046 120.1724 119.8203 119.971 120.4046 119.6228 119.9135 120.1833 119.9018 119.8926 120.293 119.8134 119.858 120.0309 120.1109 119.8918 119.9484 120.1597 119.8646 120.0284 120.1067 119.8797 119.9878 120.1323 120.1969 119.892 119.9109 120.234 119.8759 119.89 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 12 12 4 4 5 5 8 8 6 6 7 7 13 13 6 6 7 7 9 9 2 2 28 28 3 3 29 29 8 8 14 14 8 8 11 11 9 9 10 10 2 2 19 19 2 2 18 18 3 3 21 21 3 3 20 20 10 10 30 30 11 11 31 31 1 1 14 14 12 12 33 33 12 12 34 34 13 13 35 35 13 13 36 36 18 18 37 37 19 19 38 38 20 20 39 39 21 21 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 10 28 10 28 10 28 18 19 18 19 18 19 11 29 11 29 11 29 20 21 20 21 20 21 11 14 11 14 10 15 10 15 9 15 9 15 16 30 16 30 17 31 17 31 22 33 22 33 23 34 23 34 24 35 24 35 25 36 25 36 1 17 1 17 16 32 16 32 15 32 15 32 26 37 26 37 26 38 26 38 27 39 27 39 27 40 27 40 23 41 23 41 22 41 22 41 25 42 25 42 24 42 24 42 -166.8553 8.537 -37.4873 137.905 78.8914 -105.7163 -16.9227 162.487 -152.6723 26.7374 91.6209 -88.9694 -172.399 -31.1981 -44.5082 96.6927 72.0228 -146.7763 -17.6277 162.4476 -152.3763 27.699 92.3863 -87.5384 -169.6729 9.4256 14.8004 -166.1011 -125.303 54.4111 91.4923 -88.7936 -2.5868 177.6944 178.2908 -1.4281 -177.1866 6.3412 1.9209 -174.5513 -179.5805 -0.7363 0.1285 178.9728 179.9706 0.5626 0.5594 -178.8486 179.989 -0.4681 -0.6041 178.9388 -179.433 1.0028 0.4916 -179.0727 179.4012 -0.9583 -0.5231 179.1173 179.0678 -1.1811 -4.4014 175.3497 0.653 -179.7327 -178.1952 1.419 179.6226 0.0107 -0.1279 -179.7398 -0.1442 -179.9771 179.2659 -0.567 0.2338 -179.8721 -179.3127 0.5814 -0.0615 179.765 179.504 -0.6695 0.1246 -179.6908 -179.5176 0.667 -0.2261 179.9284 179.6066 -0.2389 0.1814 -179.9732 -179.7125 0.1329 -0.3366 179.6514 179.8371 -0.1749 0.305 -179.6831 -179.8799 0.1321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 252 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 42 42 42 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= 20910 NPrTT= 104805 LenC2= 17257 LenP2D= 51568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.96D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 67 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00233 0.00309 0.00830 0.00895 0.00978 0.01659 0.01719 0.01837 0.01884 0.02032 0.02037 0.02072 0.02083 0.02089 0.02098 0.02100 0.02104 0.02107 0.02111 0.02113 0.02118 0.02119 0.02127 0.02133 0.02137 0.02159 0.02171 0.02200 0.02219 0.02250 0.02372 0.02882 0.04089 0.05018 0.06410 0.07591 0.08972 0.09688 0.10369 0.11693 0.11883 0.12325 0.13304 0.13509 0.14637 0.15698 0.15770 0.15871 0.15975 0.15985 0.15999 0.16003 0.16007 0.16021 0.16040 0.16077 0.16089 0.17118 0.17142 0.19325 0.20078 0.21447 0.21925 0.22007 0.22032 0.22222 0.22417 0.22931 0.23775 0.24181 0.24580 0.24773 0.25001 0.25374 0.26298 0.27705 0.28264 0.30271 0.32472 0.33918 0.34045 0.34123 0.34157 0.34223 0.34515 0.34655 0.34699 0.34811 0.34868 0.34872 0.34917 0.34984 0.35381 0.37557 0.41073 0.41623 0.41703 0.41815 0.42032 0.42217 0.43198 0.43750 0.44379 0.45368 0.45565 0.45726 0.45832 0.45892 0.45940 0.46316 0.46745 0.46828 0.48628 0.49326 0.53760 0.61134 0.81105 0.93142 0.95850 RFO step: Lambda=-1.75065491D-07. 1 2 3 0.00185944 0.00000277 0.00000000 0.00000078 0.00000007 0.00000007 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 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 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 3.43798 3.07230 3.08441 3.62475 3.56512 3.08855 3.08157 3.97029 3.55447 2.65879 1.97124 2.67787 1.96646 2.72857 2.68019 2.68922 2.65277 2.65314 2.65513 2.65305 2.65014 2.06438 2.65776 2.07039 2.67085 2.06506 2.67211 2.06777 2.67306 2.06941 2.67099 2.06833 2.67239 2.06737 2.67509 2.06862 2.67340 2.06859 2.67475 2.06906 2.67205 2.06708 2.06956 2.06959 2.12492 1.79028 1.90993 1.95997 1.86361 1.78671 2.12778 1.79259 1.89766 1.87626 1.90354 1.84413 2.09980 1.84429 1.94430 1.93764 1.63012 1.97074 2.06571 2.12245 2.09053 2.03378 2.17221 2.07719 2.05991 2.05136 2.17101 2.04597 2.06231 2.17487 2.07511 2.10333 2.10419 2.11691 2.07898 2.08692 2.06700 2.07233 2.14375 2.06268 2.11510 2.10528 2.04696 2.11129 2.12487 2.04767 2.10324 2.13207 2.04499 2.10569 2.13229 2.04307 2.12614 2.11397 2.09795 2.08686 2.09837 2.09712 2.08633 2.09972 2.09746 2.08629 2.09943 2.09979 2.07847 2.10483 2.10551 2.08876 2.08890 2.10612 2.08851 2.08854 -2.74008 -0.52209 -0.42943 1.78857 1.56310 -2.50210 -0.59808 2.49994 -2.92918 0.16885 1.29184 -1.89332 -2.34351 -0.31635 -0.07911 1.94804 1.95185 -2.30418 -0.27367 2.85941 -2.63075 0.50233 1.64009 -1.51002 2.24427 -0.99928 0.07290 3.11253 -1.88234 1.25440 2.59655 -0.54990 -0.11258 3.03359 3.12905 -0.00796 -3.04686 0.05938 -0.00865 3.09758 -3.12289 -0.01107 0.01373 3.12555 3.11188 -0.01852 0.01711 -3.11329 -3.11041 0.00973 -0.01542 3.10472 3.13048 0.01056 -0.00199 -3.12191 -3.14061 0.00498 -0.00822 3.13737 -3.13729 0.02065 0.03967 -3.08557 -0.00261 3.12150 -3.11430 0.00981 -3.14024 0.01873 -0.01505 -3.13926 -0.00578 3.13867 3.12453 -0.01420 0.00240 3.14075 -3.11737 0.02099 0.01033 -3.13541 3.12989 -0.01585 0.01014 -3.11598 -3.13542 0.02164 -0.00619 -3.14059 3.13252 -0.00188 0.00794 -3.14084 -3.13039 0.00401 -0.00844 3.12779 3.13733 -0.00963 -0.00220 -3.13843 3.12368 -0.01254 0.00000 -0.00003 0.00004 -0.00010 0.00000 0.00007 0.00005 -0.00008 0.00005 0.00007 -0.00003 -0.00002 -0.00001 -0.00007 0.00005 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00002 -0.00007 0.00004 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00005 0.00007 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 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-0.00031 0.00012 -0.00003 0.00001 -0.00029 -0.00025 0.00011 0.00005 -0.00004 -0.00009 -0.00010 -0.00015 0.00004 -0.00001 -0.00010 -0.00017 -0.00033 -0.00039 0.00018 0.00005 0.00040 0.00028 0.00011 0.00011 -0.00033 -0.00033 0.00009 0.00010 0.00004 0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00006 0.00006 0.00012 -0.00001 -0.00009 0.00004 -0.00004 0.00009 0.00012 0.00015 0.00019 -0.00023 -0.00005 -0.00011 0.00007 0.00002 0.00004 -0.00004 -0.00002 -0.00002 -0.00004 0.00006 0.00004 0.00006 -0.00010 0.00002 -0.00013 0.00002 0.00018 -0.00017 -0.00001 -0.00002 -0.00018 -0.00002 -0.00112 -0.00011 0.00011 0.00006 0.00025 0.00019 0.00002 -0.00004 -0.00016 -0.00007 -0.00007 0.00002 -0.00001 0.00002 0.00001 -0.00007 0.00006 0.00005 -0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00009 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00006 0.00001 0.00000 0.00000 -0.00024 -0.00017 0.00032 0.00009 0.00021 -0.00022 0.00009 0.00044 -0.00012 -0.00025 -0.00009 -0.00006 0.00073 0.00048 0.00011 -0.00035 0.00038 0.00029 -0.00037 0.00039 0.00000 -0.00008 0.00005 0.00004 0.00003 0.00006 -0.00008 -0.00004 0.00011 -0.00006 -0.00004 0.00019 -0.00014 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00003 0.00004 0.00000 -0.00004 0.00005 -0.00005 0.00000 0.00006 0.00002 -0.00008 0.00003 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00033 0.00086 -0.00071 0.00048 -0.00055 0.00065 -0.00166 -0.00156 -0.00176 -0.00166 -0.00184 -0.00174 0.00016 0.00056 0.00038 0.00079 0.00013 0.00054 0.00057 0.00073 0.00063 0.00078 0.00099 0.00114 0.00189 0.00199 0.00044 0.00054 0.00067 0.00034 0.00025 -0.00007 0.00030 0.00060 0.00017 0.00048 -0.00047 0.00001 -0.00038 0.00009 0.00000 0.00005 -0.00034 -0.00028 0.00009 -0.00001 -0.00002 -0.00012 -0.00006 -0.00012 0.00005 -0.00001 -0.00017 -0.00022 -0.00033 -0.00038 0.00029 0.00006 0.00046 0.00022 0.00015 0.00015 -0.00033 -0.00034 0.00010 0.00012 0.00005 0.00007 -0.00001 -0.00003 0.00000 -0.00003 -0.00003 0.00005 0.00007 0.00015 -0.00003 -0.00012 0.00003 -0.00005 0.00004 0.00017 0.00009 0.00022 -0.00029 -0.00008 -0.00006 0.00015 0.00004 0.00008 -0.00004 0.00000 -0.00001 -0.00005 0.00007 0.00003 0.00010 -0.00005 -0.00003 -0.00018 0.00003 0.00018 -0.00018 -0.00003 3.43795 3.07212 3.08439 3.62362 3.56501 3.08866 3.08163 3.97055 3.55467 2.65881 1.97120 2.67772 1.96639 2.72849 2.68021 2.68921 2.65280 2.65315 2.65505 2.65311 2.65019 2.06436 2.65773 2.07040 2.67086 2.06504 2.67208 2.06777 2.67309 2.06941 2.67108 2.06833 2.67239 2.06738 2.67510 2.06862 2.67339 2.06859 2.67472 2.06907 2.67211 2.06709 2.06956 2.06959 2.12468 1.79010 1.91026 1.96005 1.86382 1.78649 2.12786 1.79302 1.89754 1.87601 1.90345 1.84407 2.10053 1.84477 1.94441 1.93729 1.63050 1.97104 2.06534 2.12284 2.09053 2.03369 2.17226 2.07722 2.05994 2.05141 2.17094 2.04592 2.06242 2.17481 2.07507 2.10352 2.10406 2.11692 2.07895 2.08694 2.06698 2.07232 2.14377 2.06265 2.11509 2.10531 2.04700 2.11130 2.12483 2.04772 2.10319 2.13206 2.04505 2.10572 2.13221 2.04310 2.12610 2.11398 2.09797 2.08685 2.09836 2.09711 2.08635 2.09972 2.09745 2.08630 2.09943 2.09981 2.07849 2.10479 2.10549 2.08877 2.08891 2.10608 2.08854 2.08855 -2.74042 -0.52123 -0.43014 1.78905 1.56255 -2.50145 -0.59975 2.49838 -2.93094 0.16719 1.29000 -1.89506 -2.34335 -0.31579 -0.07873 1.94883 1.95199 -2.30364 -0.27309 2.86014 -2.63012 0.50311 1.64108 -1.50887 2.24616 -0.99729 0.07333 3.11307 -1.88167 1.25474 2.59680 -0.54997 -0.11229 3.03419 3.12922 -0.00749 -3.04733 0.05939 -0.00903 3.09768 -3.12290 -0.01102 0.01340 3.12527 3.11198 -0.01853 0.01709 -3.11341 -3.11047 0.00961 -0.01537 3.10471 3.13031 0.01034 -0.00232 -3.12229 -3.14032 0.00504 -0.00776 3.13760 -3.13714 0.02080 0.03934 -3.08590 -0.00251 3.12162 -3.11426 0.00988 -3.14024 0.01870 -0.01505 -3.13929 -0.00581 3.13872 3.12460 -0.01405 0.00236 3.14064 -3.11734 0.02094 0.01037 -3.13524 3.12999 -0.01562 0.00985 -3.11606 -3.13548 0.02179 -0.00615 -3.14051 3.13249 -0.00187 0.00793 -3.14090 -3.13032 0.00404 -0.00834 3.12774 3.13730 -0.00980 -0.00217 -3.13825 3.12350 -0.01258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000020 0.008997 0.001860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.021203e-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 1 2 2 2 2 3 3 3 3 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 16 4 5 8 12 6 7 9 13 10 28 11 29 11 14 15 18 19 20 21 16 30 17 31 17 32 22 33 23 34 24 35 25 36 26 37 26 38 27 39 27 40 41 42 1.8193 1.6258 1.6322 1.9181 1.8866 1.6344 1.6307 2.101 1.8809 1.407 1.0431 1.4171 1.0406 1.4439 1.4183 1.4231 1.4038 1.404 1.405 1.4039 1.4024 1.0924 1.4064 1.0956 1.4134 1.0928 1.414 1.0942 1.4145 1.0951 1.4134 1.0945 1.4142 1.094 1.4156 1.0947 1.4147 1.0946 1.4154 1.0949 1.414 1.0939 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 8 6 6 6 7 7 9 2 2 10 3 3 11 8 8 11 9 9 10 2 2 18 3 3 20 10 10 16 11 11 17 1 1 14 15 15 16 12 12 22 12 12 23 13 13 24 13 13 25 18 18 26 19 19 26 20 20 27 21 21 27 22 22 23 24 24 25 2 2 2 2 2 2 3 3 3 3 3 3 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 5 8 12 8 12 12 7 9 13 9 13 13 10 28 28 11 29 29 11 14 14 10 15 15 18 19 19 20 21 21 16 30 30 17 31 31 14 17 17 16 32 32 22 33 33 23 34 34 24 35 35 25 36 36 26 37 37 26 38 38 27 39 39 27 40 40 23 41 41 25 42 42 121.7492 102.5753 109.4312 112.2978 106.7769 102.3711 121.9125 102.7076 108.7281 107.5017 109.0648 105.6608 120.3095 105.6698 111.4002 111.0186 93.3988 112.9154 118.3565 121.6075 119.7787 116.5268 124.4585 119.0141 118.0242 117.5342 124.39 117.2252 118.1617 124.6111 118.895 120.5122 120.5614 121.2899 119.1165 119.5718 118.4302 118.7355 122.8279 118.1827 121.1861 120.6236 117.2824 120.9683 121.7461 117.3228 120.5069 122.1584 117.1692 120.6473 122.1713 117.0591 121.8191 121.1213 120.204 119.5681 120.2277 120.1564 119.5382 120.3052 120.1753 119.5357 120.2886 120.309 119.0873 120.5977 120.6369 119.6769 119.6849 120.6717 119.663 119.6647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 4 4 5 5 12 12 4 4 5 5 8 8 6 6 7 7 13 13 6 6 7 7 9 9 2 2 28 28 3 3 29 29 8 8 14 14 8 8 11 11 9 9 10 10 2 2 19 19 2 2 18 18 3 3 21 21 3 3 20 20 10 10 30 30 11 11 31 31 1 1 14 14 12 12 33 33 12 12 34 34 13 13 35 35 13 13 36 36 18 18 37 37 19 19 38 38 20 20 39 39 21 21 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 10 28 10 28 10 28 18 19 18 19 18 19 11 29 11 29 11 29 20 21 20 21 20 21 11 14 11 14 10 15 10 15 9 15 9 15 16 30 16 30 17 31 17 31 22 33 22 33 23 34 23 34 24 35 24 35 25 36 25 36 1 17 1 17 16 32 16 32 15 32 15 32 26 37 26 37 26 38 26 38 27 39 27 39 27 40 27 40 23 41 23 41 22 41 22 41 25 42 25 42 24 42 24 -156.9953 -29.9137 -24.6043 102.4773 89.5589 -143.3596 -34.2675 143.2362 -167.8297 9.6741 74.0169 -108.4793 -134.273 -18.1257 -4.5328 111.6145 111.8329 -132.0198 -15.68 163.8323 -150.7311 28.7812 93.97 -86.5176 128.5873 -57.2548 4.1767 178.3346 -107.85 71.8717 148.7715 -31.5068 -6.4506 173.8117 179.2815 -0.4562 -174.5722 3.4021 -0.4958 177.4785 -178.9286 -0.6343 0.7868 179.081 178.2979 -1.061 0.9803 -178.3786 -178.2134 0.5576 -0.8838 177.8872 179.3634 0.6052 -0.1141 -178.8724 -179.9439 0.285 -0.4709 179.7581 -179.7537 1.1833 2.2731 -176.7899 -0.1498 178.8487 -178.4365 0.562 -179.9224 1.0733 -0.862 -179.8664 -0.3313 179.8326 179.0223 -0.8139 0.1373 179.9519 -178.6119 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 407.78659999999974 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6.613601 5.496424 7.935282 6.358187 6.330938 4.726464 5.349938 4.689794 3.947131 3.460890 7.120468 6.985471 3.455973 2.182636 2.182946 1.092782 7.977381 7.043480 8.163453 7.096916 8.698888 7.862221 9.333713 8.425421 8.641868 9.444596 5.796213 4.826090 4.348731 2.513067 0.000000 7.217597 2.944519 7.320662 2.823352 4.457010 8.492293 7.868531 3.416156 5.969777 4.599547 5.804728 2.179157 6.782623 4.938762 7.005696 6.303865 7.236984 1.094219 3.465903 7.275853 6.355638 2.196578 3.941751 7.339783 6.427013 3.455339 6.928376 3.817106 6.776250 4.385130 7.933511 8.281705 0.000000 4.816957 2.924467 7.042776 4.320758 2.523141 8.631069 6.632891 4.048318 6.354232 4.193126 5.518855 2.175166 6.779418 3.599963 6.187527 4.574432 5.808633 3.463287 1.095082 7.898614 5.797986 3.941127 2.202056 8.136660 6.137484 3.457875 7.337718 4.948570 7.341093 2.775543 7.231557 6.636497 4.350645 0.000000 9.710764 6.114061 2.916582 5.591518 6.348906 2.592469 4.367039 5.567188 3.971503 5.939748 5.266254 7.926127 2.177131 7.291893 6.203809 7.939603 7.500051 8.415423 8.888680 1.094514 3.466592 9.823446 10.228589 2.200719 3.941212 10.641896 3.457470 4.632236 4.048291 7.969106 6.084601 8.292315 7.860458 8.718029 0.000000 6.799936 3.448552 2.959584 3.911974 2.613083 4.475044 2.765606 3.822052 3.857714 3.908788 4.001431 5.195632 2.188025 4.699735 4.861659 5.407956 5.512942 6.279636 5.606190 3.474619 1.094003 7.561637 7.018754 3.943627 2.189969 7.875328 3.450659 3.676798 4.729121 5.120005 5.328326 6.360542 6.294582 5.049964 4.361543 0.000000 7.774956 5.005216 9.618343 5.198561 6.209848 10.839803 9.973582 5.507626 8.140290 6.374063 7.698863 3.403916 9.209839 6.214044 8.675170 7.406460 8.565443 2.173794 3.941358 9.784924 8.673456 1.094668 3.449932 9.831159 8.726692 2.182309 9.316707 6.125996 8.909601 5.359532 9.683959 9.491557 2.530050 5.035737 10.375461 8.452714 0.000000 5.616317 4.998416 9.413895 6.147537 5.011102 10.954353 9.035433 5.924889 8.430991 6.090824 7.489484 3.404645 9.213524 5.215673 8.031947 6.004569 7.399916 3.942524 2.173907 10.262870 8.279510 3.450576 1.094649 10.446272 8.522031 2.182318 9.631657 6.893044 9.350998 4.148308 9.120988 8.097214 5.036338 2.537263 11.045725 7.577069 4.353901 0.000000 11.212243 6.459294 4.989075 5.441891 6.714182 5.068240 6.181062 6.587375 5.923051 7.341558 7.085677 8.205542 3.403553 8.636557 8.219268 9.536067 9.385742 8.584651 9.219740 2.173102 3.944577 9.967152 10.514026 1.094900 3.450064 10.845595 2.182990 5.712633 6.256192 9.063637 8.306242 10.277716 7.963713 9.113752 2.536131 5.038511 10.452866 11.360374 0.000000 8.786396 4.001314 4.996534 3.669293 3.385496 6.228710 5.161084 5.165175 5.819695 5.791668 6.174883 5.586166 3.398009 6.566751 7.232910 7.531932 7.862198 6.476909 6.094518 3.940904 2.168040 7.720706 7.406013 3.451354 1.093852 8.123878 2.184130 4.938142 6.689941 6.668747 7.744132 8.768171 6.394363 5.685969 5.034920 2.511531 8.520386 8.008594 4.356110 0.000000 7.076086 5.750978 10.474955 6.464164 6.406092 11.878084 10.442370 6.472151 9.150613 6.958972 8.381662 3.864918 10.196667 6.315285 9.096498 7.270820 8.623538 3.442228 3.441649 11.028187 9.436560 2.176795 2.176080 11.134072 9.568890 1.095164 10.435883 7.335381 9.993293 5.254743 10.180428 9.400925 4.360405 4.364512 11.722492 8.950130 2.508925 2.509440 11.905919 9.165013 0.000000 10.811874 5.564929 5.742656 4.548693 5.530300 6.447407 6.467124 6.411937 6.630593 7.270606 7.430516 7.172668 3.861762 8.329065 8.615717 9.356512 9.518958 7.694070 7.998885 3.441170 3.441958 8.990669 9.250152 2.176494 2.175228 9.691211 1.095178 5.829792 7.289392 8.512186 8.956037 10.459020 7.274606 7.818410 4.363709 4.353392 9.574854 10.001005 2.509659 2.512841 10.721824 0.000000 0.1974830 0.1217390 0.0840372 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= 309 309 310 310 310 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 20910 NPrTT= 104805 LenC2= 17082 LenP2D= 50637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.85D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 304 304 304 304 304 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2358.36621459672 -2358.14916540951 0.217049187208 -2358.93429378014 -0.785128370626 -2359.17426936381 -0.239975583670 -2359.34398138587 -0.169712022057 -2359.36481270323 -0.020831317363 -2359.36800529944 -0.003192596213 -2359.36889502810 -0.000889728659 -2359.36899455639 -0.000099528291 -2359.36899671116 -0.000002154773 -2359.36896456716 0.000032143999 -2359.36897145024 -0.000006883070 -2359.36896827037 0.000003179869 -2359.36897216263 -0.000003892260 -2359.36897221759 -0.000000054963 -2359.36897221880 -0.000000001211 -2359.36897221914 -0.000000000341 -2359.36897221925 -0.000000000107 -2359.36897221910 0.000000000144 -2359.36897222 19 2.354092240824e+03 -1.162006950103e+04 3.874884009202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337450 IEndB= 337450 NGot= 939524096 MDV= 939308587 LenX= 939308587 LenY= 939203170 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. -1.36860138e+00 3.18922084e-01 -6.55826224e-02 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 17 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017350960 -0.039862338 -0.005773465 0.001207269 0.019547994 0.115576052 -0.069151874 -0.019856828 -0.079110488 0.037857988 0.148902207 -0.099323940 -0.005777124 -0.170374004 -0.080384695 0.027334292 0.177337468 0.036501036 0.067845420 -0.128984221 0.112553909 0.037889988 0.001811723 0.034477437 -0.054124314 -0.012094066 -0.009613968 -0.001919804 0.003251379 -0.002357379 -0.001690797 0.008875245 -0.009369787 -0.054453123 0.009031720 0.031402575 0.017378297 -0.014446314 -0.057681680 -0.006033204 -0.002508928 -0.006752356 0.007505461 -0.001036962 0.010858583 0.009028916 0.020255598 0.003608412 0.003989042 -0.003625334 0.007251656 0.009841579 0.014658290 -0.006327902 0.006081029 -0.017481688 -0.001740624 -0.004227504 0.017603384 0.004739247 -0.002684316 -0.013573863 0.012032018 -0.002575247 0.006570003 0.000918564 -0.004043057 -0.005565321 0.003115069 0.001340972 0.005400175 -0.004585942 0.001536289 -0.006861607 -0.002682494 -0.009949066 0.001566327 0.006475609 0.003237515 -0.002902743 -0.010899911 -0.007344859 -0.003072290 -0.002952481 0.011881334 0.007481748 0.000226900 0.002852292 0.001327838 0.002873441 -0.003381253 0.001014954 -0.002996018 0.000068125 -0.002701477 0.001698734 0.000704714 -0.001206617 -0.000892922 -0.000460122 0.001019019 -0.001028276 -0.000171704 -0.000508592 0.001585545 0.000334072 0.000929716 0.000977057 -0.000671835 0.003286275 -0.000058938 -0.001044967 -0.002748207 0.000813176 0.000351128 0.002819423 -0.001656229 0.000363388 -0.003131408 -0.000225953 -0.002387693 0.000400888 0.001277369 0.000813711 -0.000548564 -0.002546940 0.177337468 0.037848990 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2359.51999735907 -2359.51999519047 0.000002168602 -2359.51998189419 0.000013296281 -2359.51999649006 -0.000014595866 -2359.52024925880 -0.000252768744 -2359.52025569173 -0.000006432926 -2359.52024043332 0.000015258407 -2359.52025712330 -0.000016689985 -2359.52025808282 -0.000000959517 -2359.52025809809 -0.000000015266 -2359.52025810068 -0.000000002588 -2359.52025810080 -0.000000000127 -2359.52025810088 -0.000000000078 -2359.52025810102 -0.000000000136 -2359.52025810 14 2.350779015651e+03 -1.146855281791e+04 3.802448149636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337450 IEndB= 337450 NGot= 939524096 MDV= 939308587 LenX= 939308587 LenY= 939203170 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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121.098122 121.097722 29.118668 29.118742 29.118873 29.119066 22.045870 22.048146 15.956363 15.955230 15.953373 15.955316 15.953491 15.954762 15.954578 15.956077 15.955823 15.956193 15.954655 15.953205 15.954781 15.954749 15.954404 15.956077 15.956128 15.955842 21.398108 18.407316 18.404964 20.479052 20.497442 20.497745 17.469282 17.475689 17.476815 17.466291 17.472768 17.476754 2.572994 2.597235 2.852550 2.822479 1.867800 2.000866 1.545559 2.122248 1.545887 2.253296 1.845388 1.628955 1.842832 1.732193 1.630187 2.169887 2.295258 2.431330 1.495419 1.525341 1.619885 1.565313 1.737455 1.809666 1.299178 1.324988 1.387159 1.626100 1.698511 1.809047 1.618764 1.575052 1.631387 1.580248 1.526596 1.735188 1.679435 1.340374 1.293003 1.513880 2.105580 1.387451 2.353820 1.137924 1.506699 1.319529 1.453467 1.539239 1.102454 1.379092 1.499161 1.375357 1.646644 1.521515 2.344272 2.086953 1.984416 1.574395 1.364628 1.739065 1.730170 1.976033 2.091961 2.255098 2.090866 1.613056 1.869957 2.028386 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2.350779015651D+03 PT59305S 2017-12-21T07:16:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl S 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 H H H H H H H H H H H H H H H -0.010847 1.167196 1.124070 -0.558470 -0.530121 -0.565465 -0.538454 -0.806529 -0.749915 0.434528 0.138371 -0.074498 -0.064035 -0.270767 -0.214139 -0.198379 -0.283528 -0.256840 -0.189229 -0.278089 -0.222400 -0.199280 -0.219742 -0.194953 -0.201812 -0.218478 -0.214611 0.387882 0.358122 0.314015 0.289489 0.261469 0.282523 0.259450 0.283108 0.278867 0.247511 0.249126 0.247141 0.247551 0.245346 0.244815 0.00000 -18.77564 -18.77241 -14.05147 -14.04156 -9.98879 -9.98129 -9.97953 -9.96860 -9.96420 -9.95288 -9.95172 -9.94681 -9.94657 -9.94591 -9.93913 -9.93767 -9.93594 -9.93552 -9.93196 -9.92978 -9.92766 -9.92623 -9.19670 -7.90692 -7.87598 -7.02247 -7.00885 -7.00826 -5.92684 -5.92523 -5.92392 -5.89640 -5.89400 -5.89225 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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 0.74384 1.22401 0.97467 1.01026 1.08973 0.92886 1.79266 1.79243 1.80236 0.22812 0.22822 0.22751 0.79457 0.79080 0.91652 0.77003 0.76704 0.95906 0.74108 1.22730 0.97868 1.00418 1.14829 0.60131 1.79804 1.79619 1.79556 0.20937 0.20774 0.21032 0.70884 0.70483 0.66928 0.53009 0.24908 0.50195 0.74110 1.22727 0.97895 1.00412 1.15289 0.60921 1.79706 1.79561 1.79741 0.20976 0.20867 0.20965 0.69131 0.68885 0.69899 0.46787 0.31133 0.52119 1.13288 0.85887 0.98189 1.01768 1.21450 0.91248 1.12912 0.48415 0.33989 0.44283 1.13286 0.85890 0.97977 1.01840 1.21315 0.89189 1.15408 0.48626 0.32133 0.46486 1.13287 0.85889 0.98075 1.01477 0.96923 1.13744 1.14850 0.36666 0.46546 0.46544 1.13289 0.85887 0.98377 1.01651 1.18363 0.82808 1.23762 0.48177 0.28361 0.49732 1.15964 0.83052 0.84636 0.91560 1.12514 0.98674 0.84634 0.42766 0.25093 0.22346 1.15986 0.83032 0.86860 0.90091 0.88559 1.00204 0.99693 0.23203 0.34954 0.31359 1.17441 0.81392 0.76762 0.35171 0.90907 0.84219 0.81311 -0.12564 -0.01791 0.08782 1.17434 0.81400 0.75889 0.36240 0.83552 0.86210 0.88348 -0.00919 0.07036 0.15943 1.17447 0.81389 0.75368 0.56259 0.76624 0.95247 0.84886 -0.05795 -0.04422 0.24387 1.17448 0.81388 0.75417 0.58734 0.88792 0.90050 0.77793 0.14783 0.03687 -0.03132 1.17431 0.81400 0.75068 0.52343 0.91490 0.86836 0.85568 0.17654 0.04584 0.13214 1.17442 0.81403 0.75959 0.52685 0.90942 0.84783 0.84390 0.15626 0.05237 0.14415 1.17452 0.81393 0.75264 0.66863 0.83294 0.80860 0.88456 0.01752 0.05404 0.10609 1.17436 0.81411 0.75391 0.52606 0.86962 0.88692 0.86473 0.00555 0.16509 0.17176 1.17440 0.81406 0.75756 0.54063 0.92072 0.94008 0.74987 0.00853 0.13484 0.20161 1.17439 0.81406 0.75580 0.54695 0.92897 0.93401 0.75162 -0.00005 0.13694 0.22072 1.17439 0.81407 0.75624 0.54387 0.82271 0.85821 0.93236 0.19108 0.06988 0.09272 1.17440 0.81403 0.75886 0.54846 0.81483 0.90365 0.89335 0.15349 0.19893 -0.02138 1.17443 0.81415 0.75897 0.52554 0.91094 0.93699 0.75199 0.00772 0.08476 0.23621 1.17442 0.81415 0.75815 0.52937 0.90864 0.93997 0.75210 -0.00259 0.10186 0.23285 1.17443 0.81416 0.75848 0.52253 0.82181 0.88510 0.89397 0.18077 0.17804 -0.02728 1.17443 0.81414 0.76140 0.52102 0.81981 0.86734 0.91093 0.18004 0.06617 0.07935 1.17444 0.81416 0.76025 0.53137 0.94973 0.90665 0.73860 0.14265 -0.03229 0.22728 1.17444 0.81416 0.76077 0.52628 0.80181 0.86218 0.93130 0.13236 0.07252 0.13740 0.47205 0.16667 0.48978 0.20187 0.51001 0.21142 0.51100 0.23659 0.50994 0.22815 0.50739 0.20892 0.50503 0.18978 0.50665 0.20437 0.50393 0.18397 0.51331 0.24087 0.51320 0.23859 0.51399 0.24513 0.51278 0.23375 0.51385 0.24371 0.51437 0.24859 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 Cl S 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 H H H H H H H H H H H H H H H -0.040695 0.917868 0.888763 -0.514292 -0.521499 -0.540027 -0.504082 -0.612380 -0.539412 0.383699 0.088673 -0.013897 -0.049605 -0.255889 -0.228809 -0.113473 -0.232128 -0.242310 -0.263409 -0.255535 -0.238617 -0.201697 -0.208910 -0.201998 -0.194629 -0.212846 -0.213215 0.361275 0.308350 0.278562 0.252409 0.261912 0.283697 0.305197 0.288985 0.312094 0.245825 0.248203 0.240885 0.253469 0.242446 0.237041 0.00000 -2.36469248e+00 1.00502960e+00 -3.56672029e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0104 2.5545 -0.9066 6.5934 -166.3388 -179.1353 -170.6850 9.1620 -4.5282 -1.5674 5.7142 -7.0823 1.3680 9.1620 -4.5282 -1.5674 -364.7139 130.1462 -128.6578 -34.8885 96.0546 -151.0565 28.7355 25.3256 -58.3840 -34.8869 -9229.8899 -2625.4148 -4176.6355 -442.7342 -194.6291 -537.4427 1092.8864 -44.8727 963.9870 -1851.8356 -2452.6625 -1132.5434 309.2371 -23.1230 -174.1729 0 -2359.5202581 7.479E-9 3.105E-5 4.2483923,-5.2654907,1.0170984,6.8117302,-3.3665843,-1.1653344 C01 [X(C18H15Cl1N2O4S2)] -2.3646925 1.0050296 -0.356672 @ -0.000003926 -0.000004460 -0.000005016 -0.000026134 0.000101693 0.000095287 -0.000105640 0.000026625 0.000065490 0.000017709 -0.000047523 -0.000008492 0.000046201 -0.000024367 -0.000006848 0.000062572 0.000030866 0.000021178 -0.000006742 -0.000048791 0.000002350 -0.000021925 0.000035863 -0.000155996 0.000056362 -0.000018816 0.000012863 0.000114390 -0.000028185 0.000047801 -0.000049218 -0.000013042 -0.000050488 0.000031646 -0.000000059 0.000006544 0.000009993 -0.000029619 -0.000024600 -0.000053730 0.000007523 0.000009786 0.000004691 -0.000005130 -0.000013522 0.000006459 -0.000039598 -0.000000270 -0.000004581 0.000001437 -0.000006711 -0.000013814 0.000005275 0.000016190 -0.000012965 0.000002628 -0.000004878 -0.000004524 -0.000036270 0.000042917 -0.000014331 0.000043393 -0.000017991 0.000015494 0.000007414 0.000009806 -0.000014060 0.000001610 -0.000002794 -0.000006081 0.000028578 -0.000029606 0.000007150 -0.000011120 0.000012008 -0.000002767 -0.000008905 0.000000695 0.000023395 0.000013066 -0.000011741 -0.000021339 -0.000026355 0.000007832 -0.000021420 0.000010627 -0.000004003 0.000009966 -0.000004451 0.000018221 0.000006134 -0.000010334 -0.000003719 0.000000577 0.000002988 -0.000001429 -0.000002646 -0.000000286 0.000006220 0.000003996 0.000003872 -0.000012246 -0.000007101 0.000010151 -0.000000628 -0.000010267 -0.000005156 -0.000000691 0.000001106 0.000003045 -0.000002309 -0.000001971 0.000003825 -0.000006663 0.000002951 0.000000378 0.000002382 -0.000005565 0.000010533 -0.000009213 -0.000001054 0.000001617 -0.000002162 -0.000008989 0.000009460 0.000004445 407.78659999999974 AuxInfo=1/0/N:26,22,23,18,19,17,15,14,16,12,11,10,1,9,8,4,5,2;27,24,25,20,21,13,6,7,3/E:(2,3)(4,5)(16,17);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:42ClSS3O1O1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s2;;s8;s9s10;s2;s3;s10;s11;s1s14;s15s16;s12;s12;s13;s13;s18;s19;s20;s21;s22s23;s24s25;s8;s9;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000231773 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H15ClN2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 407.78659999999974 0 1 AuxInfo=1/0/N:26,22,23,18,19,17,15,14,16,12,11,10,1,9,8,4,5,2;27,24,25,20,21,13,6,7,3/E:(2,3)(4,5)(16,17);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:42ClSS3O1O1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s2;;s8;s9s10;s2;s3;s10;s11;s1s14;s15s16;s12;s12;s13;s13;s18;s19;s20;s21;s22s23;s24s25;s8;s9;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25049.inp" -scrdir="/scratch/" chk=000231773-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231773 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 35 32 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 0 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 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 (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| 0.000289 0.000062 0.096993 0.026583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.805246e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2955.8054290085 324 744 324 109 109 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 42 42 42 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 0 407.78659999999974 AuxInfo=1/0/N:26,22,23,18,19,17,15,14,16,12,11,10,1,9,8,4,5,2;27,24,25,20,21,13,6,7,3/E:(2,3)(4,5)(16,17);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:42ClSS3O1O1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s2;;s8;s9s10;s2;s3;s10;s11;s1s14;s15s16;s12;s12;s13;s13;s18;s19;s20;s21;s22s23;s24s25;s8;s9;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.939620 0.000000 7.084903 5.046106 0.000000 7.501634 1.625792 5.358176 0.000000 5.661325 1.632200 4.910423 2.846041 0.000000 8.317836 6.493821 1.634390 6.597385 6.506505 0.000000 6.300381 5.277195 1.630696 5.969958 4.681391 2.854500 0.000000 5.239206 1.918133 4.161804 2.771346 2.952808 5.434759 4.602461 0.000000 6.047112 4.285420 2.100987 4.732109 4.701842 2.931910 3.022249 2.748811 0.000000 4.098789 2.895303 3.872412 4.053989 3.311579 5.172136 3.946897 1.406972 2.433220 0.000000 4.632487 4.043489 2.925395 4.945759 4.293391 4.006223 3.110426 2.448300 1.417069 1.443895 0.000000 5.704901 1.886579 6.756375 2.871085 2.828586 8.191656 6.858251 2.964622 5.681686 3.745938 5.146540 0.000000 8.039546 4.462442 1.880946 4.330378 4.344013 2.860647 2.863719 4.216657 3.175791 4.478863 4.065404 6.337015 0.000000 2.775952 3.429471 5.022682 4.876209 3.566641 6.361957 4.716977 2.466334 3.738876 1.418294 2.475994 3.672336 5.685005 0.000000 4.092997 5.242627 3.556203 6.297456 5.241104 4.418096 3.271350 3.741491 2.513012 2.470464 1.423072 6.164211 5.049931 2.838567 0.000000 1.819299 4.766451 5.359682 6.217126 4.645164 6.572896 4.773750 3.728318 4.228112 2.429088 2.813188 5.003847 6.373449 1.402394 2.419338 0.000000 2.789234 5.557137 4.775995 6.854962 5.406811 5.757327 4.161819 4.257337 3.788358 2.854548 2.466200 6.125169 6.137764 2.472512 1.406426 1.413354 0.000000 6.579934 2.831683 7.556379 3.205556 4.107021 8.855749 7.881326 3.537191 6.255201 4.512500 5.858374 1.403787 7.099101 4.551570 6.941085 5.885706 6.972086 0.000000 5.174332 2.824756 7.407254 4.052594 3.032621 8.934928 7.206220 3.901428 6.469663 4.281404 5.699476 1.403983 7.101838 3.766446 6.482195 4.887582 6.161377 2.483585 0.000000 9.310746 5.339159 2.816056 4.803482 5.464215 3.086482 4.078896 5.086218 3.944230 5.549447 5.089863 7.192848 1.405032 6.851317 6.122637 7.595899 7.315279 7.764195 8.108753 0.000000 7.694071 3.742665 2.828715 3.746688 3.282892 4.125835 3.166454 4.065802 3.872560 4.399833 4.377269 5.600482 1.403934 5.401445 5.377652 6.192918 6.217852 6.517139 6.218412 2.487167 0.000000 6.924602 4.143748 8.880896 4.575807 5.222251 10.189957 9.115311 4.793611 7.503359 5.592273 6.975363 2.406203 8.490898 5.355059 7.927484 6.564790 7.769238 1.414020 2.846709 9.177755 7.868547 0.000000 5.622904 4.139854 8.756820 5.198860 4.436541 10.259391 8.545500 5.067130 7.682787 5.411147 6.845513 2.407317 8.493936 4.714900 7.534909 5.698636 7.060328 2.847902 1.414523 9.468806 7.626007 2.458940 0.000000 10.202220 5.558004 4.130189 4.706898 5.695063 4.486685 5.219833 5.725430 5.132680 6.414920 6.198802 7.362333 2.405308 7.669655 7.325489 8.554254 8.438128 7.866165 8.306862 1.413427 2.849697 9.262704 9.636427 0.000000 8.765160 4.057995 4.138456 3.622716 3.676391 5.248778 4.552969 4.842790 5.073199 5.455668 5.630023 5.825552 2.403592 6.416811 6.719215 7.347045 7.514556 6.641480 6.489203 2.847196 1.414168 7.971625 7.846654 2.458584 0.000000 6.487053 4.655858 9.409597 5.407942 5.351744 10.821237 9.404484 5.429672 8.132020 5.971171 7.404518 2.769755 9.102605 5.420068 8.188079 6.477377 7.804030 2.453033 2.452110 9.939122 8.346762 1.415596 1.414704 10.058000 8.496825 0.000000 9.954298 4.984418 4.647494 4.141678 4.925313 5.391200 5.408433 5.613317 5.599137 6.369217 6.421793 6.728643 2.766605 7.475100 7.576561 8.440612 8.520263 7.331157 7.560944 2.452012 2.453058 8.683945 8.876974 1.415416 1.413986 9.372172 0.000000 6.098544 2.418306 3.593846 2.699258 3.448535 4.714441 4.379693 1.043133 2.214074 2.034388 2.492751 3.762430 3.536524 3.339624 3.908635 4.461347 4.721189 4.183127 4.815043 4.227529 3.653807 5.511648 6.001909 4.911688 4.423344 6.288398 4.990402 0.000000 6.565704 5.298378 2.399217 5.658342 5.738331 2.614301 3.424437 3.676923 1.040605 3.285119 2.058951 6.635916 3.742872 4.488357 2.698371 4.767281 4.074904 7.121384 7.435604 4.291460 4.664292 8.336265 8.605164 5.580657 5.864649 9.001316 6.247496 3.102341 0.000000 2.900325 3.197547 5.885636 4.715246 3.414546 7.286572 5.594281 2.723228 4.617097 2.185919 3.471221 2.910235 6.295987 1.092422 3.930186 2.172102 3.456395 3.806592 2.811135 7.436927 5.833137 4.449640 3.645977 8.101455 6.670197 4.377279 7.756949 3.738285 5.425736 0.000000 4.956799 6.148329 3.465674 7.073168 6.112210 3.957769 3.230763 4.620947 2.766074 3.461848 2.177792 7.193115 5.201248 3.934046 1.095603 3.416079 2.167781 7.943533 7.551684 6.166038 5.742529 8.965449 8.625528 7.471574 7.128082 9.269016 7.881670 4.600432 2.574727 5.025771 0.000000 2.919167 6.613601 5.496424 7.935283 6.358187 6.330938 4.726464 5.349939 4.689794 3.947131 3.460890 7.120467 6.985472 3.455972 2.182636 2.182946 1.092782 7.977381 7.043480 8.163453 7.096916 8.698888 7.862221 9.333713 8.425421 8.641867 9.444596 5.796213 4.826090 4.348731 2.513067 0.000000 7.217596 2.944518 7.320661 2.823352 4.457009 8.492292 7.868530 3.416155 5.969776 4.599547 5.804727 2.179157 6.782623 4.938762 7.005695 6.303865 7.236983 1.094219 3.465903 7.275852 6.355637 2.196578 3.941752 7.339782 6.427012 3.455338 6.928375 3.817106 6.776249 4.385129 7.933510 8.281704 0.000000 4.816957 2.924467 7.042776 4.320758 2.523141 8.631068 6.632890 4.048319 6.354232 4.193127 5.518855 2.175166 6.779418 3.599963 6.187527 4.574432 5.808633 3.463287 1.095083 7.898614 5.797985 3.941128 2.202056 8.136659 6.137485 3.457875 7.337718 4.948570 7.341092 2.775544 7.231557 6.636497 4.350644 0.000000 9.710764 6.114061 2.916582 5.591518 6.348905 2.592469 4.367039 5.567187 3.971502 5.939747 5.266253 7.926126 2.177130 7.291893 6.203808 7.939602 7.500051 8.415423 8.888679 1.094514 3.466591 9.823446 10.228589 2.200718 3.941211 10.641895 3.457470 4.632235 4.048291 7.969106 6.084601 8.292315 7.860457 8.718028 0.000000 6.799936 3.448552 2.959584 3.911974 2.613083 4.475044 2.765606 3.822052 3.857713 3.908788 4.001430 5.195632 2.188026 4.699734 4.861658 5.407955 5.512941 6.279636 5.606190 3.474619 1.094004 7.561638 7.018754 3.943627 2.189970 7.875327 3.450659 3.676797 4.729120 5.120005 5.328326 6.360541 6.294582 5.049964 4.361543 0.000000 7.774955 5.005216 9.618343 5.198561 6.209848 10.839802 9.973582 5.507627 8.140291 6.374064 7.698863 3.403916 9.209839 6.214044 8.675169 7.406460 8.565442 2.173794 3.941358 9.784924 8.673455 1.094668 3.449933 9.831158 8.726692 2.182309 9.316707 6.125996 8.909600 5.359531 9.683959 9.491556 2.530050 5.035737 10.375461 8.452714 0.000000 5.616317 4.998416 9.413894 6.147537 5.011102 10.954352 9.035433 5.924889 8.430991 6.090824 7.489483 3.404645 9.213524 5.215673 8.031946 6.004569 7.399915 3.942524 2.173907 10.262869 8.279509 3.450576 1.094649 10.446271 8.522031 2.182319 9.631656 6.893044 9.350998 4.148308 9.120988 8.097213 5.036338 2.537262 11.045724 7.577068 4.353901 0.000000 11.212243 6.459294 4.989075 5.441891 6.714182 5.068240 6.181062 6.587375 5.923051 7.341558 7.085677 8.205542 3.403552 8.636557 8.219267 9.536066 9.385742 8.584651 9.219741 2.173101 3.944577 9.967152 10.514027 1.094900 3.450063 10.845595 2.182990 5.712633 6.256192 9.063637 8.306242 10.277716 7.963712 9.113752 2.536130 5.038511 10.452866 11.360374 0.000000 8.786396 4.001313 4.996534 3.669293 3.385496 6.228710 5.161084 5.165174 5.819694 5.791668 6.174882 5.586166 3.398009 6.566751 7.232909 7.531931 7.862197 6.476909 6.094518 3.940904 2.168040 7.720706 7.406013 3.451353 1.093851 8.123878 2.184129 4.938141 6.689941 6.668747 7.744132 8.768171 6.394362 5.685968 5.034919 2.511531 8.520386 8.008594 4.356110 0.000000 7.076085 5.750978 10.474955 6.464164 6.406092 11.878084 10.442370 6.472151 9.150613 6.958972 8.381662 3.864918 10.196667 6.315285 9.096497 7.270820 8.623537 3.442228 3.441648 11.028187 9.436560 2.176795 2.176080 11.134072 9.568890 1.095164 10.435882 7.335381 9.993292 5.254743 10.180428 9.400925 4.360405 4.364512 11.722491 8.950130 2.508925 2.509440 11.905919 9.165012 0.000000 10.811874 5.564928 5.742656 4.548693 5.530299 6.447407 6.467123 6.411936 6.630593 7.270605 7.430516 7.172668 3.861761 8.329065 8.615716 9.356512 9.518957 7.694070 7.998886 3.441169 3.441958 8.990670 9.250152 2.176494 2.175227 9.691211 1.095177 5.829791 7.289392 8.512186 8.956037 10.459020 7.274606 7.818410 4.363708 4.353392 9.574855 10.001005 2.509659 2.512841 10.721824 0.000000 C18H15ClN2O4S2 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 0 407.78659999999974 AuxInfo=1/0/N:26,22,23,18,19,17,15,14,16,12,11,10,1,9,8,4,5,2;27,24,25,20,21,13,6,7,3/E:(2,3)(4,5)(16,17);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:42ClSS3O1O1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s2;;s8;s9s10;s2;s3;s10;s11;s1s14;s15s16;s12;s12;s13;s13;s18;s19;s20;s21;s22s23;s24s25;s8;s9;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1974830 0.1217390 0.0840372 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= 20910 NPrTT= 104805 LenC2= 17082 LenP2D= 50637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.85D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 304 304 304 304 304 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2358.41751235585 -2358.64254682950 -0.225034473648 -2357.24975218509 1.392794644412 -2358.17577817266 -0.926025987573 -2359.30992384230 -1.134145669643 -2357.74333720226 1.566586640041 -2359.24681358143 -1.503476379165 -2359.35022019315 -0.103406611721 -2359.51802702850 -0.167806835346 -2359.51811012678 -0.000083098286 -2359.51990990767 -0.001799780888 -2359.52005878558 -0.000148877911 -2359.52010275310 -0.000043967520 -2359.52010908765 -0.000006334549 -2359.52022669877 -0.000117611121 -2359.52023423756 -0.000007538787 -2359.52022081040 0.000013427155 -2359.52023543691 -0.000014626510 -2359.52023654904 -0.000001112126 -2359.52023657663 -0.000000027594 -2359.52023657984 -0.000000003204 -2359.52023657988 -0.000000000043 -2359.52023658014 -0.000000000257 -2359.52023658015 -0.000000000009 -2359.52023658009 0.000000000060 -2359.52023658 25 2.350779063386e+03 -1.146855280726e+04 3.802448078282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 337978 IEndB= 337978 NGot= 939524096 MDV= 939308059 LenX= 939308059 LenY= 939202642 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523348 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= 710000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 1.54D+03 2.74D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 7.21D+02 4.64D+00. 126 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 3.67D+00 2.80D-01. 126 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 3.90D-03 5.44D-03. 115 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 9.27D-07 5.49D-05. 24 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 1.68D-10 1.00D-06. 3 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 3.56D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 646 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.732 -23.866 331.929 -28.169 10.224 198.058 859.435 -60.090 698.498 -106.491 65.380 547.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6877.600S 2017-12-21T07:58:54.000+01:00 -100.71770 -88.31590 -88.28339 -18.78622 -18.78411 -18.77565 -18.77240 -14.05148 -14.04156 -9.98879 -9.98130 -9.97953 -9.96860 -9.96421 -9.95289 -9.95172 -9.94682 -9.94658 -9.94591 -9.93913 -9.93767 -9.93594 -9.93553 -9.93195 -9.92978 -9.92765 -9.92622 -9.19670 -7.90692 -7.87598 -7.02247 -7.00885 -7.00826 -5.92684 -5.92523 -5.92392 -5.89639 -5.89399 -5.89225 -0.99166 -0.97036 -0.89909 -0.88416 -0.88161 -0.83461 -0.82301 -0.81967 -0.80537 -0.76132 -0.73412 -0.71878 -0.71651 -0.70201 -0.70046 -0.67021 -0.64805 -0.63020 -0.58929 -0.58604 -0.57136 -0.57062 -0.55822 -0.54608 -0.51269 -0.49697 -0.48802 -0.48083 -0.47660 -0.45175 -0.44714 -0.44591 -0.43554 -0.43143 -0.42862 -0.42760 -0.42464 -0.41816 -0.41409 -0.40968 -0.40678 -0.39870 -0.39141 -0.37579 -0.37207 -0.36732 -0.35751 -0.35214 -0.34903 -0.34490 -0.33828 -0.32703 -0.32361 -0.29226 -0.28309 -0.28228 -0.27656 -0.27320 -0.26787 -0.26632 -0.26072 -0.25907 -0.25647 -0.25556 -0.25189 -0.24572 -0.24413 -0.24382 -0.23160 -0.20980 -0.13614 -0.11950 -0.09510 -0.07923 -0.07802 -0.05966 -0.05687 -0.04890 -0.03269 -0.02811 -0.02722 -0.01676 -0.00355 0.00044 0.01103 0.05777 0.06217 0.07736 0.08246 0.08533 0.10144 0.10448 0.10683 0.10818 0.11468 0.12271 0.12535 0.12901 0.13420 0.13963 0.14280 0.14764 0.15045 0.15554 0.17964 0.18547 0.19996 0.20232 0.20921 0.21207 0.22556 0.22974 0.23988 0.24412 0.25047 0.25352 0.25911 0.26228 0.26834 0.27754 0.28565 0.28808 0.30459 0.30634 0.31203 0.31381 0.31646 0.32082 0.32790 0.33277 0.33619 0.33853 0.33978 0.34052 0.34669 0.35627 0.35697 0.35967 0.36103 0.36593 0.36981 0.37495 0.37894 0.38109 0.38529 0.38816 0.39139 0.39597 0.40314 0.40794 0.41006 0.41424 0.41701 0.42316 0.42977 0.44250 0.44467 0.45270 0.46365 0.47216 0.47238 0.49638 0.49754 0.50024 0.51546 0.53260 0.54926 0.55880 0.56124 0.56559 0.56945 0.57737 0.58262 0.58803 0.59048 0.59502 0.60746 0.61048 0.61795 0.62551 0.63329 0.64162 0.64877 0.65585 0.66107 0.67075 0.67982 0.68661 0.69124 0.69480 0.70678 0.72125 0.73022 0.74003 0.75825 0.76176 0.76863 0.78382 0.78946 0.79461 0.81488 0.81939 0.84025 0.84675 0.85699 0.86004 0.87957 0.88102 0.89891 0.90447 0.92419 0.92932 0.94176 0.95435 0.96307 0.97028 0.98240 0.98586 0.99079 1.00812 1.02454 1.03952 1.06467 1.08160 1.10458 1.10878 1.11772 1.12760 1.14000 1.15478 1.16968 1.17686 1.23092 1.25661 1.30065 1.30509 1.32317 1.35743 1.36611 1.41143 1.41905 1.45150 1.45689 1.48850 1.57809 1.62392 5.06383 5.08497 5.09838 5.11265 5.14467 5.16005 5.86125 5.89521 5.89723 7.35906 7.41070 8.79633 22.24403 22.24986 22.26218 22.49204 22.51021 22.51092 22.51781 22.53883 22.56122 22.59652 22.61878 22.63502 22.64324 22.65308 22.66803 22.73348 22.75325 22.75786 31.47813 31.51754 41.41054 41.41777 41.42763 41.43911 191.59661 191.65783 217.69804 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 Cl S 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 H H H H H H H H H H H H H H H -0.040681 0.918051 0.888978 -0.514314 -0.521590 -0.540111 -0.504136 -0.612297 -0.539465 0.383529 0.088883 -0.013990 -0.049671 -0.255870 -0.228850 -0.113565 -0.232184 -0.242220 -0.263448 -0.255585 -0.238234 -0.201649 -0.208902 -0.201965 -0.194695 -0.212840 -0.213203 0.361305 0.308348 0.278532 0.252381 0.261916 0.283697 0.305159 0.288954 0.311931 0.245803 0.248201 0.240866 0.253456 0.242442 0.237034 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 Cl S 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 -0.040681 0.918051 0.888978 -0.514314 -0.521590 -0.540111 -0.504136 -0.250992 -0.231117 0.383529 0.088883 -0.013990 -0.049671 0.022662 0.023531 -0.113565 0.029732 0.041477 0.041711 0.033369 0.073697 0.044154 0.039299 0.038901 0.058761 0.029602 0.023832 0.00000 -2.10022853e+00 -1.20101172e+00 -9.36220074e-01 4.07732410e+02 -2.38662999e+01 3.31928526e+02 -2.81691040e+01 1.02235758e+01 1.98057810e+02 -2.8021 -1.8950 -0.0005 0.0009 0.0012 3.3048 8.9314 21.1027 26.4276 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9632 20.9177 26.4207 28.8547 40.7291 47.2383 50.4162 66.0986 69.5607 86.6237 112.1074 139.7371 149.8061 153.9923 160.0298 178.4110 186.0574 194.7234 220.7965 244.2363 245.3008 251.5330 283.8451 328.7163 343.3037 347.6514 357.1066 373.4947 385.9882 399.6424 404.1296 404.6916 418.3125 450.3424 483.9351 493.6084 504.5552 515.5275 578.4950 588.9306 599.9937 601.6917 641.7346 655.0258 656.9565 686.0765 689.4966 734.0284 756.7106 762.6464 780.5430 799.3552 801.9615 812.6228 846.6639 850.5079 858.8967 872.7505 895.1461 912.4981 932.3381 938.8557 939.2659 943.1039 949.2926 974.9768 977.3891 984.6081 988.2393 1004.4018 1007.9368 1008.2989 1008.5957 1044.1374 1047.4656 1071.3539 1078.6731 1081.1917 1104.4162 1167.1877 1173.0410 1174.7507 1179.3684 1181.5736 1195.9175 1245.1346 1255.4201 1305.1524 1306.1739 1308.5489 1384.0614 1384.8740 1385.6393 1420.8993 1436.9175 1437.6840 1450.6614 1453.0533 1456.6665 1556.2462 1573.4240 1576.0696 1583.5826 1601.5571 1603.8407 3140.5709 3141.3226 3147.4853 3150.7569 3154.0959 3159.0741 3163.4594 3168.7650 3170.0667 3178.2394 3180.1695 3181.5798 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