Gaussian 09 GINC-KIMIK2070 CBGUSER 000297816 EM64L-G09RevD.01 21-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 332.2465999999998 0 1 AuxInfo=1/0/N:19,15,24,22,23,20,21,10,11,14,16,17,9,13,12,18,8,7,4,3,6,2,5,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:46SOO1O1OO1NNCCCC3C3CCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s1s10;s2s3s9;s4s7;s8s13;s1;s5;s16;s5s6s8;s2;s17;s17;s20;s21;s22s23;s9;s10;s10;s11;s11;s7;s14;s14;s8;s15;s15;s15;s16;s16;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17519.inp" -scrdir="/scratch/" chk=000297816.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 000297816 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 32 16 16 16 16 16 14 14 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 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 14 14 15 15 15 16 16 16 17 17 19 19 19 20 20 21 21 22 22 23 23 24 11 15 12 19 12 13 16 18 18 9 13 30 14 18 33 10 12 25 11 26 27 28 29 14 31 32 34 35 36 17 37 38 20 21 39 40 41 22 42 23 43 24 44 24 45 46 1.8132 1.8051 1.3723 1.4537 1.206 1.2164 1.4701 1.3793 1.2202 1.4728 1.3898 1.0333 1.4703 1.3866 1.0176 1.5427 1.5371 1.1338 1.5215 1.1131 1.1108 1.1097 1.1149 1.542 1.1176 1.1176 1.101 1.0945 1.0982 1.5006 1.1068 1.1078 1.4035 1.4011 1.0952 1.094 1.0951 1.3971 1.0896 1.3978 1.0962 1.399 1.0892 1.3984 1.089 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 11 12 16 9 9 13 14 14 18 7 7 7 10 10 12 9 9 9 11 11 26 1 1 1 10 10 28 2 2 3 4 4 7 8 8 8 13 13 31 1 1 1 34 34 35 5 5 5 17 17 37 16 16 20 5 5 6 2 2 2 39 39 40 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 1 2 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 19 18 13 30 30 18 33 33 10 12 25 12 25 25 11 26 27 26 27 27 10 28 29 28 29 29 3 9 9 7 14 14 13 31 32 31 32 32 34 35 36 35 36 36 17 37 38 37 38 38 20 21 21 6 8 8 39 40 41 40 41 41 22 42 42 23 43 43 24 44 44 24 45 45 23 46 46 103.5259 117.1623 116.6411 121.4981 116.5874 121.1488 121.0365 118.2725 120.5934 112.5607 107.363 109.2639 109.3552 109.3673 108.8523 113.5527 108.3448 108.3232 110.6364 110.1987 105.4333 110.4638 110.8261 105.8831 111.8362 111.7113 105.8794 122.8525 107.5863 129.5576 123.1205 122.606 114.213 111.8286 109.1026 110.6973 107.9603 110.4403 106.6263 111.9727 111.9537 107.5794 108.7589 108.1891 108.2483 106.5409 102.5185 110.1607 113.2133 113.9874 109.7295 119.6792 120.511 119.8097 124.2318 108.189 127.5663 102.6503 108.6783 110.262 112.0441 111.9747 110.8917 120.0054 119.9041 120.0885 119.9961 120.4496 119.5536 120.0946 119.9153 119.9901 120.1396 119.9063 119.954 119.951 120.0106 120.0383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 11 19 19 12 12 12 18 18 18 16 16 13 13 13 30 30 30 9 9 30 30 18 18 18 33 33 33 14 14 33 33 7 7 7 12 12 12 25 25 25 7 7 10 10 25 25 9 9 9 26 26 26 27 27 27 4 4 4 7 7 7 5 5 37 37 38 38 16 16 21 21 16 16 20 20 17 17 42 42 17 17 43 43 20 20 44 44 21 21 45 45 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 11 15 15 15 12 12 19 19 19 16 16 16 18 18 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 18 18 18 18 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 10 28 29 34 35 36 3 9 39 40 41 17 37 38 6 8 10 12 25 10 12 25 4 14 4 14 13 31 32 13 31 32 5 6 5 6 11 26 27 11 26 27 11 26 27 2 3 2 3 2 3 1 28 29 1 28 29 1 28 29 8 31 32 8 31 32 20 21 20 21 20 21 22 42 22 42 23 43 23 43 24 44 24 44 24 45 24 45 23 46 23 46 22 46 22 46 -73.7074 50.8135 165.1815 -54.4935 67.9537 -173.2392 0.9964 -178.3647 -166.4764 74.7128 -47.0266 -115.8877 124.9604 8.2238 -6.847 174.3746 -121.006 118.6014 0.7027 49.0784 -71.3142 170.787 -3.4372 179.3272 -173.0715 9.6929 74.0819 -166.5607 -49.5252 -102.3477 17.0097 134.0452 173.1957 -5.5301 -10.4574 170.8168 -54.794 -178.1328 67.9667 64.4449 -58.894 -172.7945 -176.4438 60.2173 -53.6832 -132.8964 47.7998 104.6992 -74.6047 -14.7305 165.9657 -165.909 70.1498 -48.3281 -43.8333 -167.7745 73.7476 72.3695 -51.5717 -170.0496 102.3356 -17.6933 -133.9126 -80.4128 159.5583 43.339 -70.842 109.1372 41.0835 -138.9373 167.4446 -12.5761 -179.541 0.9717 0.4796 -179.0077 179.3159 -0.9941 -0.7049 178.9851 0.0369 -179.9367 179.5232 -0.4503 0.4148 -179.6738 -179.2779 0.6334 -0.3289 179.7869 179.6446 -0.2396 0.1029 179.9872 -179.8084 0.0758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 276 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 46 46 46 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= 18528 NPrTT= 93234 LenC2= 15495 LenP2D= 46816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.96D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00219 0.00316 0.00351 0.00390 0.00461 0.00629 0.00720 0.00830 0.00946 0.01149 0.01359 0.01494 0.01660 0.01998 0.02078 0.02087 0.02105 0.02111 0.02115 0.02123 0.02139 0.02165 0.02458 0.02893 0.03529 0.03886 0.03946 0.04683 0.04898 0.05287 0.05392 0.05455 0.05709 0.06083 0.06411 0.06589 0.06763 0.07354 0.08530 0.09749 0.10032 0.10166 0.10249 0.10611 0.10773 0.11672 0.11799 0.12368 0.13711 0.13965 0.14709 0.14870 0.15482 0.15905 0.15914 0.15977 0.15994 0.16003 0.16010 0.16025 0.16038 0.16073 0.16190 0.16235 0.17673 0.19404 0.20779 0.21890 0.21998 0.22090 0.22291 0.22601 0.23303 0.23900 0.24013 0.24755 0.24868 0.24958 0.25105 0.25305 0.25399 0.25515 0.26538 0.27187 0.28145 0.28714 0.29428 0.29724 0.30378 0.31170 0.31857 0.31978 0.32140 0.32492 0.32580 0.32652 0.32865 0.32941 0.33251 0.33606 0.33851 0.33947 0.34212 0.34219 0.34302 0.34346 0.34553 0.34856 0.34899 0.34918 0.35089 0.35407 0.35940 0.37121 0.38291 0.41623 0.41999 0.43075 0.44583 0.45185 0.45448 0.45941 0.46021 0.46963 0.48685 0.49090 0.50107 0.77960 0.95056 1.00134 1.25573 RFO step: Lambda=-7.78802785D-08. 1 2 3 0.00171129 0.00000125 0.00000000 0.00000096 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 3.57760 3.56188 2.62657 2.80663 2.36681 2.40334 2.84912 2.64311 2.39379 2.77306 2.60241 1.95042 2.77888 2.59614 1.92745 2.95896 2.88651 2.09073 2.90382 2.08710 2.08798 2.08631 2.08723 2.92338 2.08025 2.08893 2.08220 2.08158 2.08115 2.85690 2.08089 2.08462 2.67975 2.68287 2.07574 2.08398 2.08372 2.67024 2.07322 2.66954 2.07189 2.67305 2.07061 2.67391 2.06897 2.07019 1.72789 2.02195 2.02058 2.09877 2.09106 2.09295 2.11372 2.10193 2.06754 1.97926 1.89786 1.88420 1.94050 1.85771 1.90197 1.98181 1.89018 1.86058 1.91479 1.93560 1.87709 1.96375 1.87586 1.82683 1.95538 1.94608 1.88943 2.15854 1.92552 2.19884 2.15158 2.12609 2.00526 1.99229 1.89699 1.89420 1.86484 1.90969 1.90430 1.91678 1.92913 1.85739 1.93452 1.91525 1.90920 1.94210 1.79191 1.87833 1.95687 1.95562 1.93098 2.10117 2.10139 2.08060 2.18281 1.92459 2.17568 1.82686 1.92458 1.92049 1.94260 1.94164 1.90670 2.10338 2.08627 2.09353 2.10001 2.08033 2.10282 2.09359 2.09419 2.09540 2.09639 2.09692 2.08982 2.09234 2.09810 2.09274 -1.39176 0.76898 2.77534 -1.11660 1.02323 3.09462 0.00449 -3.11297 3.10975 1.01879 -1.08569 -1.60675 2.58007 0.54204 -0.08507 3.07210 -1.46213 2.65273 0.59165 1.71004 -0.45828 -2.51937 0.03778 -3.07975 -3.13442 0.03123 1.42527 -2.77850 -0.70949 -1.71621 0.36321 2.43222 3.04117 -0.08493 -0.10054 3.05655 -1.17301 2.97886 0.96355 0.97197 -1.15934 3.10854 3.04105 0.90974 -1.10557 -2.93929 0.22712 1.15278 -1.96399 -0.88947 2.27694 3.08436 0.96844 -1.15235 -1.08123 3.08604 0.96525 0.98984 -1.12608 3.03632 1.90255 -0.19496 -2.25437 -1.26271 2.92296 0.86355 -1.55942 1.57520 0.43639 -2.71218 2.61990 -0.52867 3.12728 -0.01118 -0.00742 3.13730 -3.12382 0.01108 0.01088 -3.13741 -0.00050 3.13927 3.13795 -0.00547 -0.00644 3.12375 -3.14125 -0.01106 0.00504 -3.13429 -3.13472 0.00913 -0.00158 3.13776 -3.13182 0.00752 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00001 -0.00006 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00006 0.00009 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 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0.00010 0.00025 0.00007 0.00029 0.00004 0.00021 -0.00015 0.00003 0.00002 -0.00003 -0.00008 -0.00007 -0.00012 -0.00017 -0.00001 -0.00027 0.00008 -0.00018 -0.00003 0.00014 0.00008 0.00007 0.00024 0.00019 -0.00008 0.00009 0.00003 -0.00100 -0.00112 -0.00123 -0.00134 -0.00114 -0.00125 0.00024 0.00010 0.00017 0.00006 -0.00008 -0.00001 0.00018 0.00003 0.00011 0.00028 0.00033 0.00042 0.00011 0.00016 0.00025 0.00027 0.00025 0.00031 0.00029 0.00025 0.00024 0.00004 0.00011 0.00006 0.00013 0.00003 -0.00014 0.00002 -0.00015 -0.00005 0.00004 -0.00013 -0.00003 -0.00009 -0.00007 0.00008 0.00011 -0.00002 0.00006 -0.00012 -0.00003 0.00010 0.00001 0.00007 -0.00002 -0.00001 0.00013 0.00000 -0.00002 -0.00006 0.00000 -0.00007 0.00006 -0.00007 0.00004 -0.00001 -0.00004 0.00007 -0.00001 -0.00001 -0.00012 0.00010 0.00004 0.00007 -0.00001 -0.00002 0.00004 0.00000 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00007 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00031 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00016 -0.00008 -0.00010 0.00005 0.00005 -0.00011 0.00008 -0.00011 0.00011 -0.00013 0.00002 0.00003 -0.00009 -0.00004 0.00011 0.00011 -0.00014 0.00006 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00004 0.00001 -0.00008 0.00002 -0.00001 0.00006 -0.00001 -0.00024 0.00007 0.00016 -0.00001 -0.00001 0.00004 -0.00004 0.00007 0.00003 0.00001 -0.00011 0.00007 0.00007 -0.00009 0.00002 -0.00004 0.00000 0.00004 -0.00003 -0.00010 0.00010 -0.00009 0.00010 0.00001 -0.00004 0.00000 0.00004 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00006 0.00001 0.00005 0.00003 -0.00006 0.00003 0.00077 0.00082 0.00092 0.00161 0.00148 0.00166 -0.00024 -0.00045 0.00381 0.00398 0.00397 -0.00082 -0.00085 -0.00097 0.00017 0.00010 -0.00039 -0.00052 -0.00030 -0.00035 -0.00048 -0.00025 -0.00002 0.00023 -0.00007 0.00019 -0.00013 -0.00020 -0.00024 -0.00002 -0.00008 -0.00012 0.00010 0.00003 -0.00002 -0.00008 -0.00003 0.00017 0.00012 0.00003 0.00023 0.00018 -0.00004 0.00016 0.00012 -0.00101 -0.00123 -0.00120 -0.00142 -0.00123 -0.00145 -0.00016 -0.00012 -0.00018 -0.00035 -0.00031 -0.00037 -0.00038 -0.00034 -0.00039 0.00002 0.00012 0.00010 -0.00023 -0.00013 -0.00015 0.00124 0.00133 0.00130 0.00139 0.00131 0.00141 0.00023 0.00021 0.00013 0.00011 -0.00019 -0.00023 -0.00009 -0.00013 -0.00005 -0.00001 -0.00003 0.00001 -0.00003 -0.00018 0.00001 -0.00014 -0.00007 -0.00006 -0.00011 -0.00010 0.00011 0.00010 0.00026 0.00025 3.57759 3.56201 2.62658 2.80662 2.36675 2.40334 2.84906 2.64317 2.39372 2.77310 2.60240 1.95038 2.77895 2.59613 1.92745 2.95884 2.88662 2.09077 2.90389 2.08709 2.08796 2.08635 2.08722 2.92332 2.08025 2.08894 2.08220 2.08159 2.08112 2.85693 2.08088 2.08462 2.67977 2.68280 2.07574 2.08399 2.08370 2.67022 2.07321 2.66955 2.07190 2.67307 2.07062 2.67389 2.06896 2.07019 1.72758 2.02194 2.02055 2.09881 2.09104 2.09293 2.11372 2.10189 2.06757 1.97942 1.89779 1.88411 1.94055 1.85776 1.90186 1.98189 1.89007 1.86069 1.91466 1.93562 1.87713 1.96366 1.87582 1.82694 1.95549 1.94594 1.88948 2.15852 1.92550 2.19889 2.15157 2.12605 2.00530 1.99230 1.89692 1.89423 1.86483 1.90975 1.90429 1.91654 1.92920 1.85756 1.93451 1.91524 1.90924 1.94206 1.79198 1.87836 1.95688 1.95551 1.93105 2.10123 2.10131 2.08062 2.18277 1.92459 2.17572 1.82683 1.92448 1.92059 1.94251 1.94175 1.90671 2.10334 2.08627 2.09357 2.10005 2.08030 2.10281 2.09360 2.09420 2.09538 2.09633 2.09693 2.08987 2.09237 2.09804 2.09277 -1.39099 0.76980 2.77627 -1.11499 1.02471 3.09628 0.00426 -3.11342 3.11356 1.02277 -1.08172 -1.60757 2.57922 0.54108 -0.08490 3.07220 -1.46252 2.65221 0.59135 1.70969 -0.45876 -2.51962 0.03776 -3.07952 -3.13449 0.03142 1.42513 -2.77869 -0.70973 -1.71622 0.36314 2.43210 3.04126 -0.08490 -0.10056 3.05646 -1.17304 2.97903 0.96368 0.97200 -1.15911 3.10872 3.04101 0.90990 -1.10546 -2.94030 0.22589 1.15158 -1.96541 -0.89070 2.27549 3.08419 0.96832 -1.15252 -1.08158 3.08573 0.96489 0.98946 -1.12642 3.03593 1.90257 -0.19484 -2.25427 -1.26294 2.92283 0.86340 -1.55818 1.57653 0.43768 -2.71079 2.62121 -0.52726 3.12751 -0.01098 -0.00729 3.13741 -3.12401 0.01085 0.01079 -3.13754 -0.00055 3.13926 3.13792 -0.00546 -0.00647 3.12357 -3.14123 -0.01119 0.00497 -3.13435 -3.13483 0.00903 -0.00148 3.13786 -3.13156 0.00777 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000015 0.006894 0.001711 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.813954e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 14 14 15 15 15 16 16 16 17 17 19 19 19 20 20 21 21 22 22 23 23 24 11 15 12 19 12 13 16 18 18 9 13 30 14 18 33 10 12 25 11 26 27 28 29 14 31 32 34 35 36 17 37 38 20 21 39 40 41 22 42 23 43 24 44 24 45 46 1.8932 1.8849 1.3899 1.4852 1.2525 1.2718 1.5077 1.3987 1.2667 1.4674 1.3771 1.0321 1.4705 1.3738 1.02 1.5658 1.5275 1.1064 1.5366 1.1044 1.1049 1.104 1.1045 1.547 1.1008 1.1054 1.1019 1.1015 1.1013 1.5118 1.1012 1.1031 1.4181 1.4197 1.0984 1.1028 1.1027 1.413 1.0971 1.4127 1.0964 1.4145 1.0957 1.415 1.0949 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A78 11 12 16 9 9 13 14 14 18 7 7 7 10 10 12 9 9 9 11 11 26 1 1 1 10 10 28 2 2 3 4 4 7 8 8 8 13 13 31 1 1 1 34 34 35 5 5 5 17 17 37 16 16 20 5 5 6 2 2 2 39 39 40 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 1 2 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 19 18 13 30 30 18 33 33 10 12 25 12 25 25 11 26 27 26 27 27 10 28 29 28 29 29 3 9 9 7 14 14 13 31 32 31 32 32 34 35 36 35 36 36 17 37 38 37 38 38 20 21 21 6 8 8 39 40 41 40 41 41 22 42 42 23 43 43 24 44 44 24 45 45 23 46 46 99.0008 115.8494 115.7707 120.2506 119.8089 119.9174 121.1072 120.4315 118.4613 113.4033 108.7395 107.9568 111.1824 106.4392 108.9747 113.5494 108.2996 106.6033 109.7096 110.9015 107.5494 112.5148 107.4786 104.6696 112.035 111.5022 108.2562 123.6753 110.3242 125.9844 123.2762 121.8158 114.8932 114.15 108.6896 108.5299 106.8474 109.4173 109.1082 109.8236 110.5311 106.4208 110.8397 109.7356 109.3891 111.2743 102.6691 107.6206 112.1204 112.0488 110.6368 120.388 120.401 119.2099 125.0657 110.2708 124.657 104.6712 110.2706 110.0358 111.3027 111.2481 109.2457 120.5149 119.5343 119.9506 120.3218 119.1941 120.483 119.9541 119.9884 120.0574 120.1144 120.1446 119.7378 119.8821 120.2123 119.9054 -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 = 0.0001|-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 = 0.0001|-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 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 15 15 15 11 11 11 19 19 12 12 12 18 18 18 16 16 13 13 13 30 30 30 9 9 30 30 18 18 18 33 33 33 14 14 33 33 7 7 7 12 12 12 25 25 25 7 7 10 10 25 25 9 9 9 26 26 26 27 27 27 4 4 4 7 7 7 5 5 37 37 38 38 16 16 21 21 16 16 20 20 17 17 42 42 17 17 43 43 20 20 44 44 21 21 45 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 11 15 15 15 12 12 19 19 19 16 16 16 18 18 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 18 18 18 18 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 10 28 29 34 35 36 3 9 39 40 41 17 37 38 6 8 10 12 25 10 12 25 4 14 4 14 13 31 32 13 31 32 5 6 5 6 11 26 27 11 26 27 11 26 27 2 3 2 3 2 3 1 28 29 1 28 29 1 28 29 8 31 32 8 31 32 20 21 20 21 20 21 22 42 22 42 23 43 23 43 24 44 24 44 24 45 24 45 23 46 23 46 22 46 22 -79.742 44.0591 159.0155 -63.9764 58.6268 177.3085 0.2575 -178.3599 178.1757 58.3722 -62.2054 -92.0602 147.8271 31.0567 -4.8742 176.0181 -83.774 151.9902 33.8988 97.978 -26.2578 -144.3491 2.1648 -176.4567 -179.5891 1.7894 81.6617 -159.1961 -40.6507 -98.3315 20.8107 139.356 174.246 -4.8661 -5.7607 175.1272 -67.2085 170.6762 55.2076 55.69 -66.4252 178.1061 174.2394 52.1241 -63.3445 -168.4089 13.013 66.0494 -112.5286 -50.9631 130.4588 176.7206 55.4875 -66.0247 -61.9497 176.8172 55.305 56.7137 -64.5194 173.9684 109.0084 -11.1706 -129.1661 -72.3479 167.4732 49.4776 -89.348 90.2523 25.003 -155.3967 150.1092 -30.2905 179.1799 -0.6408 -0.4251 179.7542 -178.9815 0.6347 0.6235 -179.7604 -0.0287 179.8667 179.7913 -0.3134 -0.3691 178.9777 -179.9802 -0.6335 0.2889 -179.5818 -179.6064 0.5229 -0.0907 179.7804 -179.4401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 332.2465999999998 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2.716756 4.607170 2.159010 1.104911 2.189412 3.476491 3.002818 4.352194 3.082938 6.519146 6.118153 4.936744 5.378885 6.780683 5.493174 6.873946 5.602433 6.318226 2.460784 1.782286 0.000000 2.461416 4.236432 3.571468 4.419699 4.412425 3.534740 2.854335 4.251524 2.842738 2.202971 1.104030 3.340231 3.759755 4.550298 2.847065 4.635318 3.997942 3.809267 5.228428 4.848702 3.062278 4.946098 3.208270 4.223225 3.858239 3.106604 2.589020 0.000000 2.421402 3.161145 3.143368 5.312636 6.095812 4.833391 3.639348 5.836902 2.916776 2.196677 1.104513 2.769124 4.801216 5.851769 3.796308 6.148247 5.422260 5.388648 3.902133 6.264376 4.210234 6.123853 3.993094 5.081966 3.855980 2.505020 3.112326 1.789647 0.000000 5.111977 3.952265 2.432584 3.246489 4.081234 2.118105 1.032118 2.993174 2.173583 3.161802 3.339697 2.584166 2.092744 2.593685 5.222654 4.697086 4.952175 2.788652 4.939435 6.172164 4.408039 6.818502 5.270915 6.428325 2.971767 4.109513 3.490137 2.798648 3.650580 0.000000 7.339308 6.810500 5.856635 2.545142 4.342064 3.897891 3.349856 2.100403 4.593870 5.375149 6.047338 5.681205 2.142916 1.100821 6.574088 5.725559 6.479515 3.343723 8.029173 7.353035 6.689483 8.287117 7.700533 8.442733 4.603084 6.276782 4.906297 5.484565 6.786038 3.637822 0.000000 7.171894 6.018717 4.588150 3.218689 3.940308 2.647274 2.678767 2.101803 4.079210 5.149684 5.596765 4.747740 2.179936 1.105416 6.755927 5.024378 5.872335 2.649600 7.023822 7.002665 5.902407 7.983752 7.035017 7.997654 4.342211 6.092249 5.045240 4.948102 6.095822 2.506937 1.797343 0.000000 6.540017 7.543143 6.352921 3.793420 2.383479 3.226350 3.936404 1.019964 5.224508 5.488706 5.615600 6.308680 3.160773 2.173054 5.403384 3.883551 4.580452 2.064767 8.740305 5.222718 5.140024 6.231335 6.158546 6.644516 5.639030 6.541536 4.948923 4.781077 6.457425 3.927334 2.370955 2.956195 0.000000 2.485040 6.611590 6.196957 5.458395 4.496139 4.982793 4.829777 4.843922 4.993612 3.912991 3.065403 5.858342 5.116754 5.629317 1.101851 4.764514 3.760466 4.597919 7.690751 3.794774 3.449042 3.530385 3.150026 3.194146 5.762362 4.643794 3.577551 2.638079 3.937279 4.931400 6.299065 6.361151 4.830383 0.000000 2.494476 6.110838 6.214878 4.448872 5.403263 5.594431 4.473277 4.964457 4.383035 3.144773 3.023831 5.545174 4.522627 5.367007 1.101523 6.050070 5.320401 5.170570 7.386158 5.481916 4.979424 5.320130 4.795257 4.974080 4.855749 3.707528 2.423269 3.044584 4.079481 4.947797 5.847353 6.245486 4.910453 1.814111 0.000000 2.437047 7.223479 7.338755 6.238526 6.218088 6.691588 6.012396 6.337858 5.841214 4.454073 3.843244 6.767611 6.222018 6.960580 1.101298 6.533346 5.462897 6.293379 8.328502 5.251088 5.103115 4.647145 4.474337 4.217147 6.421690 4.832018 3.996201 3.899167 4.675624 6.322988 7.495368 7.789567 6.219403 1.801794 1.797684 0.000000 7.429565 9.256989 7.440270 7.517278 2.052782 3.740215 6.382259 4.294977 7.526113 7.583665 6.787847 7.956208 6.493525 5.640795 6.585055 1.101157 2.179872 3.253985 10.005182 2.695320 3.436127 4.092587 4.613544 4.876347 8.403628 8.647821 7.489026 5.689171 7.223541 5.712845 6.309769 5.729906 4.334828 5.521168 6.843215 7.225702 0.000000 6.804041 7.823762 5.838483 6.797097 2.120604 2.391275 5.231333 3.873149 6.329783 6.598836 5.806573 6.510236 5.628732 4.930004 6.369406 1.103132 2.180500 2.534589 8.440324 3.420120 2.715758 4.603752 4.106374 4.877822 7.262502 7.637266 6.727705 4.727031 6.056275 4.392299 5.809123 4.785461 4.333560 5.399565 6.614935 7.196420 1.812646 0.000000 6.401467 2.058827 3.810135 7.013342 9.693334 7.714427 5.687878 8.767667 4.451807 4.820576 5.212955 3.311341 6.804279 8.060865 7.895957 9.886747 9.528153 8.576521 1.098434 10.581925 8.312585 10.562850 8.284695 9.479629 4.522069 4.262655 5.819038 5.954527 4.495193 5.883879 8.815493 7.937554 9.581866 8.270548 7.824024 8.701958 10.983747 9.460630 0.000000 5.743428 2.134690 2.712736 6.903188 8.516550 6.518112 5.090016 7.938442 4.118965 4.494686 4.410551 2.719345 6.391835 7.454651 7.237991 8.502758 8.120856 7.495071 1.102796 9.222269 6.852896 9.234017 6.865456 8.141356 4.610725 4.279610 5.589623 4.944691 3.496183 4.992948 8.361302 7.253197 8.799386 7.402830 7.342357 8.101635 9.587093 8.003700 1.817381 0.000000 6.948553 2.131630 2.757953 6.618673 8.925339 6.733213 5.029834 7.980900 4.148876 5.024023 5.388085 2.743223 6.177212 7.203959 8.223639 9.110460 8.997619 7.724931 1.102656 10.203743 7.873246 10.408495 8.133543 9.451345 4.307949 4.837706 6.011174 5.832986 4.710192 5.019850 7.991980 6.859415 8.893452 8.390165 8.113747 9.165402 10.177642 8.536060 1.816672 1.798235 0.000000 6.691365 9.854564 8.443614 8.176122 3.407567 5.289520 7.265687 5.463700 8.132552 7.699363 6.709401 8.718219 7.384843 6.883070 5.600439 2.745998 2.179072 4.662429 10.687364 1.097103 3.441508 2.179041 3.922125 3.442206 9.030150 8.662611 7.478790 5.739085 7.251540 6.810987 7.504536 7.290103 5.237254 4.520651 6.089725 5.899566 2.473733 3.740210 11.536750 10.201303 11.097117 0.000000 4.695696 6.072075 4.406391 6.299765 3.417484 2.747544 4.379227 4.495789 4.965167 4.896884 3.756334 4.951157 5.240338 5.259141 4.803660 2.741603 2.176272 3.302881 6.620064 3.438247 1.096396 3.924853 2.183822 3.446692 6.044404 5.794266 5.280658 2.802787 3.796609 3.638066 6.302412 5.280932 5.084833 3.999589 5.268858 5.666298 3.759630 2.505627 7.551212 6.040436 6.955656 4.342733 0.000000 5.911153 10.044605 9.041507 9.098767 5.386780 6.797393 8.153903 7.108676 8.631623 7.791889 6.580974 9.155599 8.469356 8.386296 5.010176 4.719595 3.449387 6.359544 10.811652 2.178305 3.924193 1.095722 3.442577 2.180381 9.558420 8.545625 7.630783 5.885656 7.035543 7.829724 9.071429 8.903156 6.925938 4.125718 5.832818 4.922177 4.790428 5.552850 11.505708 10.219569 11.429404 2.508439 5.020557 0.000000 3.462549 6.359415 5.456127 7.441867 5.391746 5.074889 5.719898 6.387492 5.728565 5.017572 3.495286 5.671611 6.668889 7.105330 4.072145 4.721335 3.449160 5.438147 6.805796 3.919825 2.178923 3.439506 1.094851 2.176634 6.790407 5.593158 5.469918 3.068547 3.341173 5.295846 8.095772 7.343191 6.803409 3.522020 4.943594 4.612405 5.571073 4.815762 7.488917 6.059523 7.464235 5.016921 2.518680 4.345203 0.000000 4.296189 8.509777 7.803123 8.770774 6.143188 6.712402 7.506674 7.480250 7.597509 6.598529 5.178442 7.860423 8.160562 8.473762 4.199039 5.446527 3.934829 6.657966 9.099417 3.442237 3.441568 2.181856 2.178973 1.095496 8.573391 7.142030 6.715668 4.775673 5.356808 7.214737 9.317402 8.920781 7.572854 3.598472 5.254052 4.169498 5.953313 5.953956 9.680539 8.404914 9.837390 4.348986 4.351043 2.514602 2.504245 0.000000 0.2464725 0.1556902 0.1230908 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= 277 277 277 277 277 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 18528 NPrTT= 93234 LenC2= 15979 LenP2D= 48470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.10D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 287 287 287 287 287 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1504.62448144668 -1504.50954843064 0.114933016038 -1504.95215512335 -0.442606692706 -1504.93170217568 0.020452947665 -1505.08673067707 -0.155028501389 -1505.12038789724 -0.033657220166 -1505.12194490417 -0.001557006929 -1505.12223032956 -0.000285425390 -1505.12226164752 -0.000031317960 -1505.12237969071 -0.000118043195 -1505.12238273838 -0.000003047671 -1505.12238146721 0.000001271172 -1505.12238398138 -0.000002514171 -1505.12238412850 -0.000000147114 -1505.12238413231 -0.000000003817 -1505.12238413252 -0.000000000211 -1505.12238413250 0.000000000022 -1505.12238413254 -0.000000000042 -1505.12238413 18 1.500051341633e+03 -8.040009760377e+03 2.781533477194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277938 IEndB= 277938 NGot= 402653184 MDV= 402477443 LenX= 402477443 LenY= 402391738 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. -1.10875227e+00 4.47181997e-01 -1.34540576e-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 45 46 16 8 8 8 8 8 7 7 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 1 1 1 1 1 1 1 0.015468449 -0.034686752 0.017221587 -0.001466652 0.003159910 -0.018188221 0.005821034 -0.010967981 0.069814087 0.016219666 0.022806452 -0.068863958 -0.004706673 0.010765301 -0.002595007 0.039678802 -0.039230783 0.026531653 -0.003459878 -0.005113791 -0.000858232 0.009487058 -0.003125884 0.005443653 0.002408215 0.010800193 -0.006891574 0.000453972 0.003535848 -0.013757377 0.005235495 0.016698550 0.012037687 -0.014607279 0.012400297 -0.064613526 -0.006879366 -0.021134430 0.063619880 0.003195824 0.008199215 0.005915661 -0.020036179 0.004153044 -0.009479255 -0.006504432 0.000096679 0.008750910 0.001934718 -0.001777294 0.011796765 -0.026322401 0.051914786 -0.030118742 0.005804312 0.001614082 -0.004589390 -0.003037687 0.005096387 0.001708411 0.005858808 -0.003228625 0.003989999 -0.008157602 0.006423076 -0.003258150 0.003686597 -0.009104002 -0.004919271 -0.005164057 -0.005428980 -0.007881826 -0.003129974 -0.003688615 0.019413049 -0.000732896 0.001509470 0.004269194 0.001291593 0.001224016 0.001727884 0.000401317 -0.002803262 -0.002220706 -0.004507538 -0.002157067 -0.005597864 -0.001155365 0.007531774 -0.004349766 -0.002286379 -0.010146784 0.000983729 -0.004489932 -0.002746022 -0.005386665 -0.004943575 -0.002406625 0.002238023 0.004278752 -0.003253748 -0.000579192 -0.000934354 0.002233649 -0.005467899 0.000118228 -0.002735098 0.000546639 -0.001471687 -0.005593012 -0.000376524 -0.001927106 0.001692597 -0.002408142 0.006695512 -0.001492470 0.000837142 0.005056071 -0.005203888 0.002646618 0.003330795 0.000983464 0.004393010 -0.001160141 0.003501926 0.002516791 -0.004515446 0.004159253 0.002827245 -0.003730673 0.001836817 -0.001594424 0.001343695 -0.004277518 -0.002017769 -0.002441643 -0.002034150 -0.003216135 0.069814087 0.015587449 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1505.15724087475 -1505.15725256530 -0.000011690549 -1505.15725244039 0.000000124913 -1505.15725261789 -0.000000177502 -1505.15725262987 -0.000000011983 -1505.15725263273 -0.000000002864 -1505.15725263290 -0.000000000167 -1505.15725263300 -0.000000000097 -1505.15725263297 0.000000000025 -1505.15725263 9 1.498840867597e+03 -8.120886811203e+03 2.822885377651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277938 IEndB= 277938 NGot= 402653184 MDV= 402477443 LenX= 402477443 LenY= 402391738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.069707 -18.820127 -18.808815 -18.774058 -18.758869 -18.736097 -14.046770 -14.025008 -10.056444 -10.039705 -10.002093 -9.963277 -9.961606 -9.959664 -9.955226 -9.923101 -9.922419 -9.915128 -9.914356 -9.913500 -9.911155 -9.910841 -9.909921 -9.907156 -7.670272 -5.693799 -5.689079 -5.678905 -1.021981 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0.201236 0.207120 0.216277 0.220738 0.227371 0.234150 0.239054 0.246577 0.249189 0.255028 0.257785 0.263033 0.269439 0.275868 0.281121 0.282827 0.296634 0.301799 0.303496 0.305186 0.315681 0.322752 0.323921 0.326818 0.335887 0.336497 0.340351 0.348281 0.351079 0.355709 0.363759 0.370058 0.370595 0.380431 0.385136 0.389920 0.396930 0.400986 0.412104 0.418311 0.424738 0.430494 0.448154 0.457475 0.464386 0.465714 0.472272 0.479066 0.485226 0.491978 0.497104 0.500788 0.511838 0.521711 0.527818 0.533713 0.553376 0.575960 0.581190 0.599314 0.609043 0.616016 0.621125 0.635414 0.642165 0.652175 0.654572 0.667761 0.679024 0.695783 0.702236 0.719999 0.722401 0.731316 0.745016 0.762735 0.771445 0.785664 0.794144 0.811673 0.817222 0.829490 0.830009 0.846827 0.854612 0.865096 0.869668 0.891690 0.895720 0.902373 0.909327 0.938481 0.940762 0.953663 0.972320 0.975915 0.978709 0.990128 0.997572 1.017723 1.034039 1.035097 1.047623 1.054386 1.073707 1.086382 1.089007 1.100716 1.109435 1.110783 1.119411 1.137861 1.157601 1.170850 1.182134 1.215377 1.245782 1.265309 1.281017 1.298966 1.329240 1.338276 1.363358 1.378281 1.461804 1.489820 1.512785 1.666647 1.681582 1.702334 1.730943 1.742927 5.158988 5.180843 5.217048 7.430183 22.294958 22.348608 22.396747 22.430675 22.495818 22.515289 22.538244 22.555960 22.573026 22.586248 22.592383 22.618505 22.650240 22.663358 22.667662 22.770498 31.464772 31.501730 41.501351 41.512790 41.530893 41.540157 41.556673 191.667631 121.096368 29.115849 29.116143 29.116922 29.117659 29.117856 22.045721 22.044877 15.959353 15.956043 15.957802 15.957901 15.957551 15.958448 15.956973 15.955336 15.957383 15.955054 15.955930 15.956114 15.955119 15.955222 15.956936 15.956984 18.393342 17.453574 17.460756 17.474062 2.486720 2.404498 2.453489 2.790948 2.754850 2.093310 2.103673 1.502808 1.571026 1.627701 1.712458 1.608001 1.673144 1.636466 1.628055 1.649874 1.621566 1.733809 1.428148 1.674688 1.537363 1.807463 1.591799 1.567083 1.659392 1.064953 1.500408 1.371916 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2.021204 2.068771 1.990420 1.854685 1.867094 1.900355 2.210485 2.001600 2.197654 2.036846 2.059457 2.603798 2.399075 2.026608 2.196425 3.014325 2.331745 2.204610 2.412143 2.438752 2.525322 2.141659 2.229657 2.298145 2.435816 2.174876 2.722331 2.472065 2.294595 2.287737 2.419083 2.388398 2.210746 2.410014 2.398807 2.416671 2.556570 2.660370 2.661027 2.520545 2.624970 2.565797 2.553745 2.599339 2.557651 2.839841 2.791411 2.817754 2.734052 2.730763 2.954954 2.714718 2.836055 2.705950 2.779750 2.904285 2.848598 2.986796 2.799327 2.977598 2.998660 2.876533 2.947949 2.720288 2.841293 2.722347 2.933903 2.719501 2.648618 2.873386 2.746938 2.732447 2.745884 2.754851 2.732881 2.755475 2.721598 2.799691 2.897688 2.645272 2.858348 2.945259 2.799104 2.949461 3.240585 2.837923 2.940251 3.000943 2.969013 3.498415 3.611700 3.013754 5.072944 5.130951 5.162296 5.317479 5.211402 13.892528 13.840956 13.880397 29.717715 57.408197 57.397751 57.407188 57.405342 57.391549 57.409582 57.399168 57.402341 57.403906 57.386579 57.398795 57.396482 57.387336 57.381461 57.392183 57.381596 80.073780 80.073590 105.848068 105.846296 105.842589 105.843070 105.844677 495.192734 1.498840867597D+03 PT20898S 2018-04-21T09:55:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O N N 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 H H H H H H H 0.232592 -0.248912 -0.207392 -0.230014 -0.275679 -0.292621 -0.404437 -0.369118 -0.190406 -0.350708 -0.802693 0.220719 0.236122 -0.537488 -0.897052 -0.502220 0.484556 0.329884 -0.507930 -0.361497 -0.366604 -0.229416 -0.212087 -0.245707 0.300133 0.234716 0.241979 0.284787 0.315391 0.378547 0.250432 0.248999 0.339150 0.258406 0.261114 0.259776 0.230138 0.251780 0.237014 0.236367 0.243813 0.247560 0.206334 0.233416 0.232224 0.236031 0.00000 -18.73610 -14.04677 -14.02501 -10.05644 -10.03971 -10.00209 -9.96328 -9.96161 -9.95966 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74105 1.22735 0.97775 1.00854 1.07262 0.86186 1.79838 1.79523 1.80133 0.21124 0.21219 0.21098 0.69493 0.64859 0.73021 0.60524 0.57610 0.67204 1.13241 0.85927 0.95265 0.89123 1.11026 1.13444 1.17014 0.29827 0.32855 0.38024 1.13254 0.85914 0.97697 0.85759 1.16150 1.13705 1.07567 0.41052 0.40377 0.21843 1.13252 0.85920 0.97216 0.86116 1.08340 1.26218 1.03035 0.38474 0.44224 0.25014 1.13240 0.85930 0.95038 0.89188 1.02274 1.20363 1.18807 0.21489 0.41996 0.40116 1.13249 0.85924 0.96604 0.86936 1.18096 1.10495 1.10508 0.37121 0.39180 0.34334 1.15916 0.83113 0.82417 0.72246 1.08712 0.99474 1.03291 0.35605 0.17418 0.21278 1.15909 0.83125 0.82106 0.69149 0.96604 1.12554 1.03624 0.13560 0.36289 0.23104 1.17431 0.81405 0.73012 0.62051 0.87681 0.84406 0.89182 0.10786 0.04057 0.04743 1.17432 0.81415 0.72684 0.61933 0.88800 0.88266 0.88279 0.10637 0.08036 0.15693 1.17433 0.81419 0.71070 0.82146 0.89254 0.87706 0.86853 0.19322 0.19249 0.17936 1.17464 0.81386 0.80369 0.28314 0.77131 0.76672 0.89520 0.11889 0.13463 0.05993 1.17456 0.81416 0.79259 0.23836 0.79196 0.84709 0.83923 0.12249 0.10069 0.04581 1.17428 0.81418 0.72881 0.69718 0.76445 0.91350 0.97728 0.04797 0.17827 0.23054 1.17428 0.81438 0.72191 0.81957 0.87986 0.88416 0.92647 0.20190 0.18591 0.22753 1.17441 0.81406 0.74288 0.72227 0.93189 0.83882 0.82068 0.20300 0.10051 0.13592 1.17439 0.81403 0.75791 0.37046 0.89767 0.88467 0.80722 -0.14109 -0.15234 0.12105 1.17451 0.81438 0.80165 0.13001 0.81459 0.81498 0.84080 0.06080 0.11330 0.09664 1.17437 0.81432 0.75226 0.67448 0.90461 0.89271 0.83131 0.16940 0.16610 0.11938 1.17441 0.81406 0.75436 0.54927 0.90080 0.91563 0.78960 0.15412 0.13299 0.19867 1.17441 0.81402 0.75440 0.56393 0.91022 0.90256 0.79445 0.20173 0.03754 0.23651 1.17442 0.81416 0.75565 0.52307 0.90817 0.89977 0.79608 0.13611 -0.00052 0.22385 1.17442 0.81412 0.75772 0.52115 0.90450 0.91356 0.78506 0.07205 0.07771 0.17677 1.17443 0.81415 0.75698 0.53768 0.88614 0.92294 0.78948 0.01535 0.14900 0.20034 0.50388 0.20054 0.50976 0.24635 0.51078 0.23511 0.50942 0.21143 0.51155 0.22546 0.46924 0.14099 0.50907 0.23631 0.50700 0.23639 0.48817 0.17713 0.50598 0.21885 0.50856 0.23412 0.50650 0.24622 0.51486 0.26040 0.50794 0.24291 0.51257 0.24918 0.50971 0.24802 0.50963 0.24464 0.51568 0.24989 0.51205 0.21626 0.51579 0.25463 0.51428 0.24962 0.51519 0.24817 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 45 46 S O O O O O N N 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 H H H H H H H 0.154376 -0.257442 -0.233204 -0.278083 -0.284410 -0.324475 -0.394701 -0.360243 -0.147535 -0.331746 -0.723880 0.177972 0.233058 -0.526459 -0.835987 -0.484435 0.466048 0.338318 -0.498929 -0.383927 -0.389773 -0.230747 -0.197072 -0.246491 0.295578 0.243890 0.254104 0.279152 0.262987 0.389768 0.254624 0.256609 0.334697 0.275169 0.257317 0.247276 0.224742 0.249157 0.238250 0.242278 0.245738 0.234432 0.271684 0.229582 0.236094 0.236638 0.00000 -6.55881299e-01 -6.07444729e-02 3.73483077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6671 -0.1544 0.9493 1.9246 -128.1715 -142.3341 -160.7861 -12.1435 11.1327 -0.8551 15.5924 1.4298 -17.0222 -12.1435 11.1327 -0.8551 -21.5441 115.0049 5.8368 -19.3794 -37.1453 36.5136 -53.6717 14.6778 27.7898 -15.3939 -5951.5837 -3603.8521 -1885.5882 -386.9382 572.7886 -106.5017 -279.0976 365.9128 -138.2822 -1621.4338 -1488.1088 -1009.8457 -20.6925 257.3279 -118.1612 0 -1505.1572526 3.15E-9 1.313E-5 11.5925543,1.06302,-12.6555743,-9.0283593,8.2769254,-0.6357201 C01 [X(C16H22N2O5S1)] -0.6558813 -0.0607445 0.3734831 @ 0.000010744 -0.000028179 0.000003342 -0.000024625 -0.000015249 0.000007270 0.000016675 0.000004694 -0.000042032 -0.000005583 0.000005173 0.000015619 -0.000012536 -0.000011455 -0.000001062 -0.000045858 0.000017994 -0.000041196 0.000022142 0.000000492 0.000024085 -0.000010338 0.000002998 -0.000001823 -0.000013341 0.000020597 -0.000026461 -0.000003138 -0.000000047 -0.000016420 -0.000013664 -0.000001376 0.000000758 0.000008522 -0.000009353 0.000042369 -0.000024336 0.000004133 -0.000020166 0.000013185 -0.000013146 -0.000013649 -0.000000669 0.000006075 -0.000021417 0.000004929 0.000007288 0.000011967 0.000004670 -0.000011823 -0.000010661 0.000045879 -0.000010120 0.000048349 0.000017093 0.000021401 0.000000699 -0.000011917 -0.000003573 -0.000001734 -0.000011495 -0.000003937 -0.000002378 -0.000000703 0.000002741 0.000005791 0.000001226 -0.000003769 0.000010204 0.000012196 0.000004580 0.000008604 0.000000643 0.000002745 -0.000000123 0.000006360 0.000006147 0.000015593 0.000001124 -0.000007325 -0.000001866 -0.000006230 -0.000000314 0.000008096 0.000009933 0.000004208 -0.000001446 -0.000003427 0.000000966 -0.000010820 -0.000004167 -0.000002422 0.000000341 0.000003101 0.000009612 0.000003640 0.000002443 -0.000003332 -0.000005612 0.000009213 -0.000007756 0.000008250 -0.000003126 0.000000284 -0.000001037 -0.000003441 0.000009224 0.000006911 0.000000755 -0.000003421 -0.000002335 0.000006335 -0.000003059 0.000000773 0.000002084 0.000006430 -0.000002751 0.000000822 -0.000003861 -0.000008064 -0.000007675 0.000002720 0.000001726 0.000004828 -0.000000809 0.000001505 0.000003073 0.000006219 0.000004627 0.000002203 -0.000005100 0.000001316 -0.000000893 0.000003940 -0.000002068 -0.000003014 -0.000001234 0.000003285 332.2465999999998 AuxInfo=1/0/N:19,15,24,22,23,20,21,10,11,14,16,17,9,13,12,18,8,7,4,3,6,2,5,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:46SOO1O1OO1NNCCCC3C3CCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s1s10;s2s3s9;s4s7;s8s13;s1;s5;s16;s5s6s8;s2;s17;s17;s20;s21;s22s23;s9;s10;s10;s11;s11;s7;s14;s14;s8;s15;s15;s15;s16;s16;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000297816 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H22N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.2465999999998 0 1 AuxInfo=1/0/N:19,15,24,22,23,20,21,10,11,14,16,17,9,13,12,18,8,7,4,3,6,2,5,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:46SOO1O1OO1NNCCCC3C3CCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s1s10;s2s3s9;s4s7;s8s13;s1;s5;s16;s5s6s8;s2;s17;s17;s20;s21;s22s23;s9;s10;s10;s11;s11;s7;s14;s14;s8;s15;s15;s15;s16;s16;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19023.inp" -scrdir="/scratch/" chk=000297816-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 000297816 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 32 16 16 16 16 16 14 14 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 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 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 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| 0.000283 0.000054 0.076517 0.025441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.255797e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2294.0033246582 292 676 292 94 94 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 46 46 46 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 0 0 332.2465999999998 AuxInfo=1/0/N:19,15,24,22,23,20,21,10,11,14,16,17,9,13,12,18,8,7,4,3,6,2,5,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:46SOO1O1OO1NNCCCC3C3CCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s1s10;s2s3s9;s4s7;s8s13;s1;s5;s16;s5s6s8;s2;s17;s17;s20;s21;s22s23;s9;s10;s10;s11;s11;s7;s14;s14;s8;s15;s15;s15;s16;s16;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.107186 0.000000 5.409181 2.330466 0.000000 5.753899 5.026033 4.913139 0.000000 6.344034 7.807751 6.176381 5.489388 0.000000 5.946157 5.904599 4.002259 4.632348 2.365737 0.000000 4.866370 3.652030 2.773641 2.331499 4.586606 2.964858 0.000000 6.270232 6.750527 5.418469 3.443880 2.274886 2.339069 3.128573 0.000000 4.297361 2.395808 2.479918 2.821959 5.821783 4.212626 1.467441 4.509375 0.000000 2.858904 2.986869 3.506680 3.399836 5.970404 4.828425 2.535839 4.972608 1.565813 0.000000 1.893185 3.603208 3.566848 4.534951 5.484456 4.495166 3.155997 5.099599 2.595316 1.536634 0.000000 4.829071 1.389923 1.252461 4.226315 6.490274 4.525239 2.434500 5.464915 1.527476 2.552139 3.035331 0.000000 5.562495 4.763223 4.093996 1.271794 4.508380 3.391108 1.377133 2.533187 2.466988 3.294742 4.110832 3.684938 0.000000 6.582805 6.048978 4.899347 2.466793 3.667229 2.863790 2.466406 1.470522 3.845294 4.664863 5.179575 4.827537 1.546987 0.000000 1.884868 6.305683 6.290666 5.321927 5.418130 5.668852 4.928674 5.406911 4.810846 3.499773 2.872876 5.747965 5.203949 5.969798 0.000000 6.494683 8.164266 6.373549 6.686051 1.507692 2.802201 5.385967 3.660187 6.478298 6.544333 5.736979 6.873430 5.625377 4.933030 5.794488 0.000000 5.454631 7.900763 6.353233 6.919766 2.492537 3.503297 5.546730 4.400371 6.365813 6.100394 5.036738 6.740328 5.961772 5.629307 4.829471 1.511808 0.000000 6.016933 6.656380 5.008755 4.395009 1.398674 1.266737 3.319875 1.373817 4.652611 5.066375 4.813013 5.307075 3.287666 2.477351 5.340685 2.462333 3.285940 0.000000 6.046760 1.485207 2.747768 6.431857 8.748895 6.701845 4.864408 7.883921 3.776300 4.340777 4.634642 2.436769 6.059380 7.215099 7.442121 8.914469 8.633230 7.620457 0.000000 5.772981 8.969042 7.610949 7.751140 3.337408 4.816713 6.642657 5.288419 7.387750 6.895738 5.793422 7.882945 6.932967 6.616865 4.884499 2.542717 1.418066 4.377676 9.751359 0.000000 4.528582 6.818805 5.357414 6.692872 3.346911 3.422270 5.019973 4.750145 5.586551 5.259156 4.017954 5.755847 5.729837 5.718568 4.379508 2.544297 1.419713 3.617651 7.444299 2.447746 0.000000 5.270419 9.086717 7.988612 8.308631 4.575888 5.785099 7.199219 6.293165 7.699326 6.952986 5.709151 8.157222 7.598272 7.529727 4.507002 3.843056 2.458139 5.449364 9.828323 1.413032 2.828482 0.000000 3.861976 6.968660 5.877922 7.326512 4.580147 4.684941 5.731575 5.844386 5.987665 5.328643 3.889772 6.121831 6.514538 6.750005 3.948495 3.842517 2.456875 4.856584 7.541275 2.825023 1.412659 2.448951 0.000000 4.305461 8.160483 7.218960 8.111894 5.085772 5.730951 6.795024 6.534062 7.063117 6.223463 4.832199 7.360900 7.409439 7.587915 4.018514 4.351083 2.839353 5.648736 8.800834 2.448163 2.450211 1.414516 1.414973 0.000000 5.016574 2.586990 3.221582 2.501178 6.590908 5.038090 2.092487 4.990064 1.106369 2.157854 3.507015 2.157826 2.589593 4.074749 5.453030 7.389266 7.352621 5.377358 4.018676 8.338395 6.646480 8.662745 7.044309 8.065697 0.000000 3.060672 2.714157 3.945608 4.074639 7.069118 5.878209 3.453623 6.043420 2.181182 1.104444 2.173881 2.829731 4.181296 5.635568 4.033631 7.602115 7.079087 6.165462 4.023940 7.823311 6.150727 7.749450 6.051346 6.907940 2.411011 0.000000 3.032436 3.966530 4.399519 2.841379 5.756115 4.975473 2.716756 4.607170 2.159010 1.104911 2.189412 3.476492 3.002819 4.352195 3.082938 6.519146 6.118153 4.936744 5.378885 6.780683 5.493174 6.873946 5.602433 6.318226 2.460784 1.782286 0.000000 2.461417 4.236432 3.571468 4.419699 4.412425 3.534740 2.854335 4.251524 2.842737 2.202970 1.104030 3.340231 3.759754 4.550298 2.847066 4.635319 3.997943 3.809267 5.228428 4.848702 3.062278 4.946098 3.208271 4.223225 3.858239 3.106603 2.589019 0.000000 2.421403 3.161145 3.143368 5.312636 6.095812 4.833391 3.639348 5.836902 2.916776 2.196677 1.104513 2.769124 4.801216 5.851769 3.796309 6.148248 5.422260 5.388648 3.902132 6.264376 4.210234 6.123853 3.993094 5.081966 3.855980 2.505019 3.112326 1.789647 0.000000 5.111978 3.952265 2.432583 3.246489 4.081234 2.118105 1.032118 2.993174 2.173582 3.161802 3.339697 2.584166 2.092744 2.593684 5.222655 4.697086 4.952175 2.788652 4.939434 6.172164 4.408039 6.818502 5.270916 6.428326 2.971767 4.109512 3.490137 2.798649 3.650580 0.000000 7.339308 6.810500 5.856634 2.545142 4.342064 3.897890 3.349855 2.100403 4.593869 5.375149 6.047338 5.681205 2.142916 1.100821 6.574088 5.725559 6.479514 3.343723 8.029173 7.353035 6.689482 8.287117 7.700533 8.442733 4.603084 6.276781 4.906297 5.484565 6.786038 3.637822 0.000000 7.171895 6.018718 4.588150 3.218689 3.940308 2.647274 2.678767 2.101802 4.079210 5.149684 5.596765 4.747740 2.179936 1.105416 6.755927 5.024377 5.872335 2.649599 7.023823 7.002665 5.902406 7.983751 7.035018 7.997655 4.342211 6.092248 5.045240 4.948102 6.095823 2.506937 1.797343 0.000000 6.540017 7.543143 6.352920 3.793420 2.383478 3.226350 3.936403 1.019963 5.224507 5.488705 5.615600 6.308679 3.160772 2.173054 5.403384 3.883550 4.580451 2.064767 8.740305 5.222718 5.140023 6.231335 6.158546 6.644516 5.639029 6.541535 4.948923 4.781077 6.457425 3.927333 2.370955 2.956194 0.000000 2.485040 6.611591 6.196957 5.458395 4.496139 4.982793 4.829777 4.843922 4.993612 3.912991 3.065403 5.858342 5.116754 5.629317 1.101851 4.764514 3.760467 4.597919 7.690751 3.794774 3.449042 3.530385 3.150026 3.194145 5.762362 4.643794 3.577551 2.638080 3.937279 4.931401 6.299065 6.361152 4.830383 0.000000 2.494476 6.110838 6.214878 4.448871 5.403262 5.594431 4.473277 4.964457 4.383035 3.144773 3.023831 5.545174 4.522627 5.367007 1.101523 6.050070 5.320401 5.170570 7.386158 5.481916 4.979424 5.320130 4.795257 4.974080 4.855749 3.707528 2.423269 3.044584 4.079482 4.947797 5.847353 6.245486 4.910452 1.814112 0.000000 2.437046 7.223480 7.338755 6.238526 6.218088 6.691588 6.012396 6.337858 5.841213 4.454073 3.843244 6.767612 6.222018 6.960580 1.101297 6.533346 5.462897 6.293379 8.328502 5.251088 5.103115 4.647145 4.474337 4.217146 6.421689 4.832018 3.996201 3.899167 4.675624 6.322988 7.495368 7.789567 6.219402 1.801793 1.797684 0.000000 7.429565 9.256989 7.440270 7.517277 2.052782 3.740215 6.382258 4.294978 7.526112 7.583665 6.787847 7.956207 6.493525 5.640794 6.585054 1.101157 2.179871 3.253985 10.005181 2.695320 3.436127 4.092586 4.613544 4.876347 8.403628 8.647820 7.489025 5.689171 7.223541 5.712845 6.309769 5.729906 4.334828 5.521168 6.843215 7.225701 0.000000 6.804042 7.823762 5.838483 6.797097 2.120605 2.391275 5.231333 3.873149 6.329783 6.598836 5.806573 6.510235 5.628731 4.930003 6.369406 1.103132 2.180500 2.534590 8.440323 3.420121 2.715757 4.603751 4.106375 4.877823 7.262502 7.637265 6.727705 4.727031 6.056275 4.392299 5.809123 4.785460 4.333560 5.399565 6.614935 7.196420 1.812647 0.000000 6.401467 2.058827 3.810134 7.013342 9.693333 7.714427 5.687878 8.767666 4.451807 4.820576 5.212954 3.311340 6.804278 8.060864 7.895957 9.886747 9.528153 8.576521 1.098434 10.581925 8.312584 10.562849 8.284695 9.479629 4.522069 4.262655 5.819038 5.954526 4.495192 5.883878 8.815493 7.937554 9.581865 8.270548 7.824024 8.701958 10.983746 9.460629 0.000000 5.743429 2.134690 2.712736 6.903188 8.516551 6.518113 5.090017 7.938442 4.118965 4.494686 4.410551 2.719345 6.391835 7.454652 7.237992 8.502758 8.120856 7.495072 1.102796 9.222269 6.852896 9.234017 6.865456 8.141357 4.610725 4.279610 5.589623 4.944691 3.496183 4.992948 8.361302 7.253198 8.799386 7.402831 7.342357 8.101636 9.587093 8.003700 1.817380 0.000000 6.948554 2.131629 2.757952 6.618673 8.925339 6.733213 5.029834 7.980899 4.148876 5.024022 5.388084 2.743223 6.177212 7.203959 8.223639 9.110459 8.997618 7.724930 1.102656 10.203743 7.873245 10.408494 8.133543 9.451345 4.307949 4.837705 6.011173 5.832985 4.710191 5.019849 7.991979 6.859415 8.893451 8.390165 8.113746 9.165401 10.177641 8.536060 1.816671 1.798235 0.000000 6.691365 9.854565 8.443614 8.176122 3.407567 5.289520 7.265687 5.463701 8.132552 7.699363 6.709402 8.718219 7.384843 6.883070 5.600440 2.745998 2.179072 4.662429 10.687364 1.097103 3.441508 2.179041 3.922126 3.442207 9.030150 8.662610 7.478791 5.739085 7.251540 6.810988 7.504537 7.290103 5.237254 4.520652 6.089726 5.899567 2.473732 3.740210 11.536750 10.201304 11.097117 0.000000 4.695696 6.072076 4.406391 6.299765 3.417484 2.747544 4.379227 4.495789 4.965167 4.896885 3.756334 4.951157 5.240338 5.259141 4.803661 2.741603 2.176272 3.302881 6.620064 3.438246 1.096396 3.924853 2.183822 3.446692 6.044404 5.794265 5.280659 2.802788 3.796610 3.638067 6.302412 5.280932 5.084833 3.999590 5.268858 5.666298 3.759629 2.505627 7.551211 6.040436 6.955655 4.342733 0.000000 5.911153 10.044605 9.041507 9.098766 5.386779 6.797393 8.153902 7.108676 8.631622 7.791889 6.580974 9.155599 8.469356 8.386295 5.010176 4.719594 3.449387 6.359544 10.811651 2.178305 3.924192 1.095722 3.442576 2.180381 9.558419 8.545625 7.630783 5.885656 7.035543 7.829724 9.071429 8.903155 6.925938 4.125718 5.832818 4.922177 4.790427 5.552849 11.505707 10.219569 11.429404 2.508438 5.020556 0.000000 3.462549 6.359415 5.456127 7.441867 5.391746 5.074889 5.719898 6.387492 5.728565 5.017572 3.495286 5.671611 6.668888 7.105329 4.072145 4.721335 3.449160 5.438147 6.805795 3.919824 2.178923 3.439505 1.094851 2.176634 6.790407 5.593157 5.469918 3.068547 3.341173 5.295846 8.095771 7.343191 6.803408 3.522019 4.943594 4.612404 5.571072 4.815761 7.488917 6.059523 7.464234 5.016921 2.518680 4.345203 0.000000 4.296189 8.509777 7.803123 8.770774 6.143188 6.712402 7.506674 7.480251 7.597509 6.598529 5.178442 7.860423 8.160562 8.473762 4.199040 5.446527 3.934830 6.657966 9.099417 3.442237 3.441568 2.181857 2.178972 1.095495 8.573391 7.142030 6.715668 4.775674 5.356808 7.214737 9.317402 8.920782 7.572854 3.598473 5.254053 4.169498 5.953313 5.953956 9.680539 8.404914 9.837390 4.348986 4.351043 2.514603 2.504245 0.000000 C16H22N2O5S 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 0 0 332.2465999999998 AuxInfo=1/0/N:19,15,24,22,23,20,21,10,11,14,16,17,9,13,12,18,8,7,4,3,6,2,5,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:46SOO1O1OO1NNCCCC3C3CCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s1s10;s2s3s9;s4s7;s8s13;s1;s5;s16;s5s6s8;s2;s17;s17;s20;s21;s22s23;s9;s10;s10;s11;s11;s7;s14;s14;s8;s15;s15;s15;s16;s16;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2464725 0.1556902 0.1230908 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= 18528 NPrTT= 93234 LenC2= 15979 LenP2D= 48470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.10D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 287 287 287 287 287 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1504.64955442605 -1504.40230307240 0.247251353652 -1504.96365308732 -0.561350014917 -1504.92434795550 0.039305131818 -1505.08629026433 -0.161942308828 -1505.15475501987 -0.068464755543 -1505.15666595535 -0.001910935478 -1505.15721535915 -0.000549403804 -1505.15727215050 -0.000056791348 -1505.15723611111 0.000036039388 -1505.15723227163 0.000003839484 -1505.15723926702 -0.000006995393 -1505.15724051564 -0.000001248618 -1505.15724092007 -0.000000404426 -1505.15724093089 -0.000000010825 -1505.15724093153 -0.000000000634 -1505.15724093171 -0.000000000180 -1505.15724093167 0.000000000033 -1505.15724093 18 1.498840865946e+03 -8.120886583408e+03 2.822885151872e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278422 IEndB= 278422 NGot= 402653184 MDV= 402476959 LenX= 402476959 LenY= 402391254 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652428 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= 760000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 3.25D+02 9.04D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 2.01D+02 3.76D+00. 138 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 3.84D-01 6.79D-02. 138 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 3.06D-04 1.06D-03. 99 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 2.97D-08 1.47D-05. 7 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 2.02D-12 1.76D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 9.98D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 661 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.928 -1.141 222.596 18.231 4.328 177.921 379.261 15.537 389.379 42.761 6.931 358.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8387.400S 2018-04-21T10:30:52.000+02:00 -88.06971 -18.82013 -18.80882 -18.77405 -18.75888 -18.73610 -14.04677 -14.02502 -10.05645 -10.03970 -10.00210 -9.96327 -9.96161 -9.95966 -9.95522 -9.92311 -9.92242 -9.91514 -9.91435 -9.91349 -9.91115 -9.91083 -9.90992 -9.90715 -7.67028 -5.69381 -5.68909 -5.67891 -1.02198 -1.01589 -0.94943 -0.94363 -0.93478 -0.86739 -0.84839 -0.78523 -0.74181 -0.71582 -0.70822 -0.68130 -0.67972 -0.66773 -0.63943 -0.62553 -0.58321 -0.56124 -0.55400 -0.53939 -0.53737 -0.53118 -0.51176 -0.50345 -0.48143 -0.46690 -0.45446 -0.44484 -0.44070 -0.42968 -0.42377 -0.42010 -0.41271 -0.40954 -0.40528 -0.39871 -0.39763 -0.38344 -0.38091 -0.37538 -0.37247 -0.37235 -0.37016 -0.36309 -0.34944 -0.34584 -0.34188 -0.33223 -0.32607 -0.31902 -0.31695 -0.31610 -0.31113 -0.30473 -0.30121 -0.26999 -0.26564 -0.26038 -0.25046 -0.24195 -0.24034 -0.23343 -0.23177 -0.22102 -0.20061 -0.18154 -0.05806 -0.05644 -0.04505 -0.03481 -0.01996 0.01215 0.02302 0.03091 0.04714 0.06085 0.07267 0.08253 0.08645 0.09130 0.09670 0.10222 0.10841 0.11739 0.12320 0.12574 0.13048 0.13129 0.13377 0.13687 0.14375 0.14736 0.15315 0.15712 0.16302 0.16365 0.16629 0.16959 0.17392 0.17888 0.18206 0.18293 0.18811 0.19232 0.20124 0.20712 0.21626 0.22073 0.22737 0.23415 0.23906 0.24658 0.24916 0.25502 0.25778 0.26304 0.26944 0.27585 0.28112 0.28282 0.29663 0.30180 0.30349 0.30516 0.31568 0.32274 0.32390 0.32679 0.33590 0.33651 0.34033 0.34828 0.35107 0.35570 0.36378 0.37005 0.37060 0.38043 0.38512 0.38992 0.39693 0.40098 0.41209 0.41831 0.42471 0.43049 0.44815 0.45746 0.46436 0.46570 0.47227 0.47908 0.48522 0.49198 0.49709 0.50079 0.51181 0.52171 0.52782 0.53372 0.55334 0.57595 0.58121 0.59931 0.60901 0.61599 0.62111 0.63541 0.64216 0.65217 0.65457 0.66775 0.67901 0.69579 0.70224 0.72000 0.72241 0.73134 0.74503 0.76273 0.77145 0.78566 0.79414 0.81168 0.81722 0.82948 0.83000 0.84682 0.85460 0.86508 0.86967 0.89169 0.89572 0.90236 0.90932 0.93848 0.94076 0.95366 0.97231 0.97590 0.97870 0.99012 0.99756 1.01769 1.03404 1.03510 1.04762 1.05438 1.07370 1.08639 1.08901 1.10072 1.10944 1.11078 1.11941 1.13786 1.15761 1.17086 1.18214 1.21537 1.24577 1.26531 1.28101 1.29896 1.32923 1.33827 1.36333 1.37830 1.46181 1.48983 1.51277 1.66664 1.68156 1.70234 1.73094 1.74293 5.15898 5.18084 5.21702 7.43017 22.29496 22.34860 22.39675 22.43067 22.49582 22.51529 22.53825 22.55597 22.57303 22.58625 22.59239 22.61850 22.65024 22.66336 22.66766 22.77050 31.46477 31.50172 41.50135 41.51279 41.53089 41.54015 41.55667 191.66762 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 45 46 S O O O O O N N 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 H H H H H H H 0.154451 -0.257447 -0.233196 -0.278046 -0.284354 -0.324425 -0.394820 -0.360245 -0.147513 -0.331436 -0.724094 0.177989 0.232936 -0.526258 -0.836032 -0.484426 0.465909 0.338196 -0.498931 -0.383790 -0.390009 -0.230662 -0.197049 -0.246499 0.295590 0.243839 0.254050 0.279166 0.263005 0.389776 0.254609 0.256550 0.334694 0.275176 0.257317 0.247278 0.224770 0.249153 0.238250 0.242285 0.245738 0.234414 0.271797 0.229570 0.236087 0.236637 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 S O O O O O N N C C C C C C C C C C C C C C C C 0.154451 -0.257447 -0.233196 -0.278046 -0.284354 -0.324425 -0.005044 -0.025551 0.148077 0.166454 -0.181923 0.177989 0.232936 -0.015100 -0.056262 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