Gaussian 09 GINC-KIMIK2024 CBGUSER 000100118 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 314.2544999999998 0 1 AuxInfo=1/0/N:23,21,22,16,17,14,15,19,20,11,9,12,13,18,8,10,6,5,7,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,20.1,21.1,22.1/rA:40SO1O1O1NNNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s6;s1s8;s2s5s8;s1;s11;s5;s13;s13;s12;s12;s7;s14s18;s15s18;s16;s17;s21s22;s8;s9;s9;s11;s11;s5;s6;s6;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8088.inp" -scrdir="/scratch/" chk=000100118.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000100118 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 32 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 9 11 10 7 7 10 13 29 8 30 31 18 9 10 24 25 26 12 27 28 16 17 14 15 19 32 20 33 21 34 22 35 19 20 36 37 23 38 23 39 40 1.8216 1.8065 1.2281 1.2549 1.2548 1.3923 1.4153 1.0173 1.4656 1.0199 1.0197 1.4198 1.532 1.5312 1.0923 1.096 1.0957 1.5039 1.093 1.0962 1.3887 1.3888 1.3847 1.385 1.3949 1.0865 1.395 1.0796 1.3949 1.0867 1.3948 1.0865 1.3951 1.3949 1.0871 1.0872 1.3947 1.086 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 10 13 8 8 30 3 3 4 6 6 6 9 9 10 1 1 1 8 8 25 2 2 5 1 1 1 12 12 27 11 11 16 5 5 14 13 13 19 13 13 20 12 12 21 12 12 22 7 7 19 14 14 18 15 15 18 16 16 23 17 17 23 21 21 22 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 11 13 29 29 30 31 31 4 18 18 9 10 24 10 24 24 8 25 26 25 26 26 5 8 8 12 27 28 27 28 28 16 17 17 14 15 15 19 32 32 20 33 33 21 34 34 22 35 35 19 20 20 18 36 36 18 37 37 23 38 38 23 39 39 22 40 40 98.1611 127.5623 117.7848 114.6528 109.8405 109.4094 105.6975 122.0114 118.998 118.9906 109.5673 105.4678 105.8686 113.0446 111.2387 111.2296 111.5195 106.7346 109.0662 110.7602 111.2806 107.2836 127.058 121.4432 111.4832 112.163 110.9735 109.4031 107.5533 109.767 106.8267 119.5569 119.5594 120.8837 119.2686 119.2776 121.4538 119.2793 121.279 119.4416 119.2742 125.1789 115.5466 119.5584 121.0952 119.3464 119.5544 121.0719 119.3737 119.9966 120.0033 120.0 119.9974 117.9735 122.029 119.9953 118.0559 121.9488 119.9984 120.0016 120.0 120.0022 120.0102 119.9876 120.003 120.0018 119.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 9 13 13 29 29 10 10 29 29 30 30 30 31 31 31 3 3 4 4 6 6 6 10 10 10 24 24 24 6 6 9 9 24 24 1 1 27 27 28 28 11 11 17 17 11 11 16 16 5 5 15 15 5 5 14 14 13 13 32 32 13 13 33 33 12 12 34 34 12 12 35 35 7 7 20 20 7 7 19 19 16 16 38 38 17 17 39 39 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 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 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 9 9 9 11 11 11 10 10 10 10 13 13 13 13 8 8 8 8 8 8 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 8 25 26 12 27 28 2 8 2 8 14 15 14 15 9 10 24 9 10 24 19 20 19 20 1 25 26 1 25 26 1 25 26 2 5 2 5 2 5 16 17 16 17 16 17 21 34 21 34 22 35 22 35 19 32 19 32 20 33 20 33 18 36 18 36 18 37 18 37 23 38 23 38 23 39 23 39 14 36 14 36 15 37 15 37 22 40 22 40 21 40 21 40 63.0284 -175.8789 -60.2738 -179.9926 -59.6674 57.9588 1.4343 -179.9994 -178.6601 -0.0939 -179.6386 0.3138 0.4534 -179.5942 -56.3801 65.5854 -176.4283 59.2205 -178.8139 -60.8276 -0.0022 -179.9385 179.982 0.0457 176.4234 57.707 -61.5434 59.1144 -59.602 -178.8524 -66.8663 174.4173 55.1669 -63.2398 118.1013 56.4531 -122.2058 -177.5614 3.7797 89.9927 -90.0308 -32.2982 147.6783 -148.1664 31.8101 179.9859 -0.1115 0.0098 179.9123 -179.9828 0.0717 -0.0066 -179.9521 179.9597 0.034 0.0084 -179.9173 -179.9563 0.2427 -0.005 -179.806 -0.0132 -179.9681 179.9139 -0.0411 0.0063 -179.9791 179.826 -0.1594 -0.0121 179.9588 -179.9164 0.0545 0.0058 -179.9787 179.9522 -0.0322 -179.9217 0.0314 0.0146 179.9677 179.9252 -0.09 -0.0111 179.9737 0.0114 179.9916 -179.9595 0.0207 -0.0082 -179.9884 179.9763 -0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 240 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 40 40 40 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= 15576 NPrTT= 79139 LenC2= 12836 LenP2D= 39501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.34D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00232 0.00333 0.00494 0.00518 0.01079 0.01354 0.01429 0.01521 0.01629 0.01766 0.01940 0.02066 0.02130 0.02154 0.02155 0.02158 0.02158 0.02160 0.02163 0.02181 0.02185 0.02196 0.02216 0.02220 0.02252 0.02260 0.02350 0.02958 0.03936 0.04777 0.05169 0.05603 0.05983 0.06174 0.06624 0.06878 0.10442 0.10692 0.12028 0.13812 0.13989 0.14384 0.15398 0.15908 0.15958 0.15994 0.16000 0.16001 0.16003 0.16007 0.16010 0.16046 0.16435 0.17550 0.18771 0.19708 0.21947 0.21997 0.21998 0.22223 0.22772 0.23105 0.23505 0.23688 0.24176 0.24327 0.24705 0.25012 0.25193 0.25323 0.25708 0.26192 0.27021 0.31356 0.32638 0.33927 0.34083 0.34142 0.34246 0.34750 0.35145 0.35167 0.35213 0.35222 0.35245 0.35272 0.35275 0.35348 0.35821 0.38271 0.40377 0.41457 0.42323 0.42623 0.42738 0.42885 0.43434 0.44309 0.44785 0.46296 0.46342 0.46459 0.46570 0.47189 0.47247 0.47696 0.48779 0.51004 0.56708 0.62982 0.75635 0.81483 0.88387 RFO step: Lambda=-1.71200555D-08. 1 2 0.00107966 0.00000053 0.00000023 0.00000010 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 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 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 3.60496 3.63881 2.39486 2.44649 2.44464 2.62626 2.67168 1.96303 2.75238 1.93665 1.92435 2.78712 2.95586 2.94361 2.10895 2.08346 2.08285 2.85151 2.08348 2.08241 2.68252 2.68110 2.69562 2.69317 2.64835 2.07155 2.65567 2.06122 2.66836 2.07355 2.66970 2.07249 2.67276 2.66974 2.06503 2.06585 2.67350 2.07035 2.67236 2.07017 2.07023 1.73875 2.24431 2.00377 2.03285 1.98827 2.04741 2.02810 2.16041 2.06027 2.06251 1.89823 1.88062 1.96708 1.98059 1.88200 1.85693 2.02304 1.85232 1.87134 1.93399 1.89166 1.88652 2.17074 2.11312 1.99914 1.91737 1.86700 1.85164 1.95162 1.95932 1.91198 2.10450 2.10380 2.07483 2.04022 2.15289 2.09004 2.10499 2.08794 2.09025 2.08771 2.08288 2.11259 2.10545 2.08716 2.09056 2.10460 2.08587 2.09271 2.07891 2.08491 2.11936 2.07448 2.12417 2.08454 2.08979 2.11298 2.08042 2.09557 2.09297 2.09464 2.09640 2.09177 2.09501 2.08951 2.09661 2.09707 1.33254 -2.79549 -0.78237 -2.89551 -0.77389 1.26607 0.01203 -3.10921 -3.05407 0.10788 -3.11809 0.03207 -0.05305 3.09711 -2.21293 -0.05911 1.98429 1.61652 -2.51284 -0.46944 -0.00385 3.13829 3.13835 -0.00269 -2.91888 1.25242 -0.81488 1.27151 -0.84038 -2.90767 -0.78064 -2.89253 1.32336 0.07135 -3.08986 2.17412 -0.98709 -2.04239 1.07958 1.56237 -1.56752 -0.50782 2.64548 -2.66497 0.48832 -3.13341 0.01300 -0.00332 -3.14011 3.13206 -0.00727 0.00197 -3.13736 -3.13118 0.01391 0.00218 -3.13593 3.13000 -0.01513 -0.00279 3.13526 0.00041 -3.13991 3.13851 -0.00181 0.00083 3.14121 -3.13717 0.00322 0.00315 -3.13564 3.13993 0.00113 -0.00046 3.13931 3.13887 -0.00455 3.13972 -0.00311 -0.00243 3.13792 -3.14034 0.00243 0.00182 -3.13859 -0.00158 -3.14099 3.13721 -0.00220 0.00024 3.13965 -3.13952 -0.00011 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00004 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 0.00009 0.00012 0.00022 0.00024 0.00017 0.00019 -0.00021 -0.00016 -0.00027 -0.00034 -0.00029 -0.00040 -0.00007 -0.00006 0.00001 0.00002 -0.00033 -0.00036 -0.00034 -0.00034 -0.00037 -0.00035 -0.00035 -0.00038 -0.00036 0.00007 0.00004 0.00011 0.00008 0.00018 0.00015 -0.00018 -0.00026 -0.00012 -0.00019 -0.00020 -0.00028 -0.00004 0.00002 0.00003 0.00009 0.00003 0.00004 -0.00004 -0.00004 0.00007 0.00009 0.00004 0.00007 -0.00006 -0.00006 -0.00003 -0.00004 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 0.00003 -0.00002 0.00003 0.00000 -0.00001 -0.00006 -0.00007 0.00002 0.00001 0.00002 0.00000 -0.00004 -0.00003 -0.00005 -0.00005 0.00005 0.00000 0.00006 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00011 0.00012 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00005 0.00007 -0.00008 0.00005 0.00005 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 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0.00091 0.00088 -0.00001 0.00005 0.00003 0.00008 0.00000 0.00003 -0.00003 -0.00001 0.00009 0.00012 0.00007 0.00010 -0.00009 -0.00008 -0.00007 -0.00006 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00005 -0.00002 0.00004 0.00000 -0.00003 -0.00005 -0.00008 0.00001 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 -0.00008 -0.00007 0.00006 0.00000 0.00008 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 3.60507 3.63893 2.39488 2.44649 2.44465 2.62624 2.67169 1.96304 2.75240 1.93668 1.92440 2.78720 2.95578 2.94366 2.10901 2.08347 2.08288 2.85149 2.08348 2.08241 2.68251 2.68112 2.69561 2.69317 2.64837 2.07155 2.65569 2.06122 2.66837 2.07355 2.66968 2.07249 2.67274 2.66974 2.06503 2.06585 2.67349 2.07035 2.67237 2.07018 2.07024 1.73861 2.24431 2.00379 2.03283 1.98833 2.04741 2.02820 2.16042 2.06026 2.06251 1.89821 1.88060 1.96708 1.98068 1.88208 1.85681 2.02313 1.85237 1.87123 1.93394 1.89173 1.88647 2.17076 2.11308 1.99915 1.91732 1.86699 1.85158 1.95168 1.95934 1.91201 2.10451 2.10379 2.07482 2.04020 2.15291 2.09004 2.10499 2.08798 2.09021 2.08771 2.08288 2.11259 2.10545 2.08719 2.09054 2.10461 2.08585 2.09273 2.07890 2.08491 2.11937 2.07447 2.12413 2.08458 2.08978 2.11296 2.08045 2.09558 2.09296 2.09464 2.09640 2.09178 2.09500 2.08951 2.09661 2.09707 1.33294 -2.79507 -0.78205 -2.89666 -0.77500 1.26496 0.01224 -3.10893 -3.05404 0.10798 -3.11808 0.03210 -0.05286 3.09733 -2.21334 -0.05944 1.98380 1.61585 -2.51343 -0.47020 -0.00396 3.13821 3.13840 -0.00262 -2.91929 1.25192 -0.81532 1.27108 -0.84089 -2.90814 -0.78102 -2.89299 1.32295 0.07160 -3.08968 2.17440 -0.98688 -2.04206 1.07985 1.56338 -1.56655 -0.50679 2.64647 -2.66406 0.48920 -3.13341 0.01304 -0.00330 -3.14003 3.13206 -0.00725 0.00194 -3.13737 -3.13108 0.01402 0.00225 -3.13583 3.12991 -0.01521 -0.00286 3.13520 0.00042 -3.13992 3.13849 -0.00184 0.00082 3.14127 -3.13718 0.00326 0.00315 -3.13567 3.13987 0.00105 -0.00044 3.13931 3.13886 -0.00457 3.13966 -0.00316 -0.00251 3.13785 -3.14028 0.00244 0.00190 -3.13857 -0.00160 -3.14100 3.13722 -0.00218 0.00025 3.13965 -3.13950 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.004243 0.001080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.161486e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 9 11 10 7 7 10 13 29 8 30 31 18 9 10 24 25 26 12 27 28 16 17 14 15 19 32 20 33 21 34 22 35 19 20 36 37 23 38 23 39 40 1.9077 1.9256 1.2673 1.2946 1.2936 1.3898 1.4138 1.0388 1.4565 1.0248 1.0183 1.4749 1.5642 1.5577 1.116 1.1025 1.1022 1.509 1.1025 1.102 1.4195 1.4188 1.4265 1.4252 1.4014 1.0962 1.4053 1.0908 1.412 1.0973 1.4127 1.0967 1.4144 1.4128 1.0928 1.0932 1.4148 1.0956 1.4141 1.0955 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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 10 13 8 8 30 3 3 4 6 6 6 9 9 10 1 1 1 8 8 25 2 2 5 1 1 1 12 12 27 11 11 16 5 5 14 13 13 19 13 13 20 12 12 21 12 12 22 7 7 19 14 14 18 15 15 18 16 16 23 17 17 23 21 21 22 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 11 13 29 29 30 31 31 4 18 18 9 10 24 10 24 24 8 25 26 25 26 26 5 8 8 12 27 28 27 28 28 16 17 17 14 15 15 19 32 32 20 33 33 21 34 34 22 35 35 19 20 20 18 36 36 18 37 37 23 38 38 23 39 39 22 40 40 99.623 128.5893 114.8077 116.4736 113.9194 117.3082 116.2017 123.7821 118.0448 118.1731 108.7607 107.7515 112.7055 113.4797 107.8308 106.3944 115.9118 106.1304 107.2199 110.8097 108.3842 108.0897 124.3744 121.073 114.5422 109.8573 106.9712 106.0914 111.8197 112.2606 109.5484 120.5788 120.5391 118.8788 116.8961 123.3517 119.7504 120.6073 119.6302 119.7623 119.617 119.34 121.0427 120.6334 119.5855 119.7805 120.5849 119.5113 119.9037 119.1129 119.4567 121.4304 118.8588 121.7058 119.4354 119.7359 121.0648 119.1992 120.0676 119.9183 120.014 120.1151 119.8498 120.035 119.7199 120.1267 120.1532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 9 13 13 29 29 10 10 29 29 30 30 30 31 31 31 3 3 4 4 6 6 6 10 10 10 24 24 24 6 6 9 9 24 24 1 1 27 27 28 28 11 11 17 17 11 11 16 16 5 5 15 15 5 5 14 14 13 13 32 32 13 13 33 33 12 12 34 34 12 12 35 35 7 7 20 20 7 7 19 19 16 16 38 38 17 17 39 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 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 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 9 9 9 11 11 11 10 10 10 10 13 13 13 13 8 8 8 8 8 8 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 8 25 26 12 27 28 2 8 2 8 14 15 14 15 9 10 24 9 10 24 19 20 19 20 1 25 26 1 25 26 1 25 26 2 5 2 5 2 5 16 17 16 17 16 17 21 34 21 34 22 35 22 35 19 32 19 32 20 33 20 33 18 36 18 36 18 37 18 37 23 38 23 38 23 39 23 39 14 36 14 36 15 37 15 37 22 40 22 40 21 40 21 76.349 -160.1697 -44.8268 -165.9007 -44.3406 72.5405 0.689 -178.1446 -174.9856 6.1808 -178.6533 1.8375 -3.0396 177.4511 -126.7915 -3.3865 113.6917 92.6198 -143.9752 -26.8971 -0.2208 179.8109 179.8141 -0.1541 -167.2394 71.7582 -46.6892 72.8524 -48.15 -166.5974 -44.7272 -165.7296 75.823 4.0878 -177.0362 124.5681 -56.5559 -117.0204 61.8557 89.5171 -89.8125 -29.0957 151.5748 -152.6916 27.9789 -179.531 0.7446 -0.1904 -179.9149 179.4539 -0.4166 0.1131 -179.7574 -179.4031 0.7968 0.1247 -179.6754 179.3358 -0.8668 -0.1601 179.6374 0.0237 -179.9035 179.8236 -0.1037 0.0476 179.9783 -179.7463 0.1844 0.1806 -179.6589 179.9045 0.065 -0.0261 179.8692 179.8439 -0.2608 179.8929 -0.1781 -0.1394 179.7895 -179.9285 0.1395 0.104 -179.828 -0.0905 -179.9654 179.7489 -0.1261 0.0138 179.8887 -179.8813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2544999999998 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3.578956 2.928334 4.590065 0.000000 2.821122 6.843929 9.592529 10.558464 5.074007 6.035745 9.477930 4.838259 4.281442 5.591969 1.508952 0.000000 4.294381 2.987720 5.025908 5.026782 1.413792 4.956959 4.285280 3.857098 4.386018 2.526122 5.569111 6.011530 0.000000 4.463153 4.389741 4.174034 4.800905 2.420377 6.118204 3.770526 4.859027 5.106362 3.757997 5.700339 5.800736 1.426463 0.000000 5.578355 2.912433 4.813014 4.186830 2.499075 5.396894 3.782894 4.599925 5.342662 3.066141 6.859343 7.385393 1.425164 2.466470 0.000000 3.613935 6.870511 8.946740 9.970309 4.993758 6.438958 8.882380 5.173710 4.995369 5.667153 2.543888 1.419528 5.730798 5.397419 7.065723 0.000000 3.616061 8.068998 10.333233 11.486616 6.234561 7.186539 10.345424 6.029841 5.215376 6.805571 2.542738 1.418775 7.100747 6.733612 8.508647 2.444041 0.000000 6.790686 5.322200 2.376301 2.377069 4.222408 7.662936 1.474882 6.654747 7.131344 5.238991 8.078038 8.197872 2.810399 2.424431 2.437283 7.674800 9.132128 0.000000 5.809830 5.387811 2.773265 3.652340 3.716478 7.385161 2.491091 6.192045 6.472784 4.969780 7.042489 7.011081 2.456531 1.401447 2.847380 6.491792 7.860405 1.414365 0.000000 6.703205 4.267832 3.653620 2.781860 3.763630 6.799098 2.494099 5.989614 6.659916 4.466710 8.008741 8.368419 2.446548 2.827567 1.405321 7.931380 9.424603 1.412765 2.465821 0.000000 4.813458 8.096022 9.105873 10.380669 6.091130 7.833652 9.228559 6.544081 6.341828 6.911911 3.843067 2.459996 6.611474 6.023213 7.937019 1.412035 2.824366 8.170411 6.911820 8.628734 0.000000 4.814649 9.135921 10.471264 11.844844 7.144282 8.459727 10.644278 7.240668 6.516678 7.873026 3.842451 2.459362 7.829189 7.244986 9.245472 2.823301 1.412742 9.552643 8.210738 10.018997 2.446439 0.000000 5.316492 9.151110 9.886025 11.324248 7.085148 8.745926 10.119029 7.464183 7.002001 7.922506 4.353088 2.844171 7.614477 6.927259 8.990141 2.448905 2.449579 9.108375 7.773909 9.655879 1.414755 1.414150 0.000000 2.997944 3.124903 8.965685 8.980393 2.733088 2.149812 8.295014 1.116009 2.182010 2.157126 3.071215 4.208935 4.079226 4.923797 4.939631 4.376524 5.512727 6.834511 6.268961 6.280101 5.749548 6.656352 6.759339 0.000000 2.454261 3.576287 9.074504 9.111054 3.227436 2.819834 8.428204 2.210775 1.102521 2.788703 3.865167 5.135747 4.399521 5.160170 5.221398 5.878418 5.938866 7.006939 6.443344 6.491548 7.167746 7.217279 7.758733 3.097097 0.000000 2.469602 4.420849 10.286625 10.420836 4.095752 2.585048 9.685866 2.179207 1.102195 3.529257 2.899970 4.382821 5.464644 6.170296 6.398600 5.276605 5.204862 8.225334 7.548030 7.735578 6.640990 6.584298 7.205115 2.599373 1.784668 0.000000 2.482497 5.306859 9.799741 10.299395 4.147935 4.057617 9.399100 3.062588 2.897990 4.155788 1.102530 2.174680 5.392911 5.710761 6.581000 2.707296 3.421778 7.987723 7.068535 7.787680 4.097801 4.602031 4.874091 2.302877 3.969033 2.866147 0.000000 2.469500 6.418994 10.744959 11.390355 5.228518 4.887901 10.430358 4.045672 3.156828 5.254277 1.101962 2.179693 6.470331 6.662213 7.724100 3.429767 2.709323 9.033801 8.014421 8.916405 4.609961 4.102170 4.880577 3.679902 4.018635 2.756982 1.800818 0.000000 2.286426 3.225772 6.712661 7.058716 1.038792 3.929411 6.190931 2.520726 2.671992 2.054743 3.493155 4.091324 2.094585 2.545939 3.401655 4.098107 5.210613 4.743429 3.945084 4.541001 5.210391 6.124355 6.127341 2.577288 3.032146 3.686555 3.410597 4.376292 0.000000 4.940462 2.133205 9.763963 9.151291 3.794908 1.024831 8.807825 2.093336 3.220890 2.410779 5.567674 6.885801 4.865105 6.159833 5.030464 7.180359 8.071022 7.408185 7.320977 6.399137 8.547235 9.308935 9.522693 2.831155 3.347678 3.510233 4.950600 5.866202 4.274217 0.000000 4.662030 3.563783 10.807856 10.449983 4.504213 1.018324 9.968045 2.125854 3.003976 3.308191 4.721887 6.114071 5.798150 6.909921 6.274263 6.536822 7.257807 8.520146 8.201326 7.673330 7.938223 8.542780 8.843902 2.400111 3.547240 2.795187 4.002745 4.827979 4.628311 1.734600 0.000000 3.802746 4.889571 4.833852 5.773081 2.626162 6.181914 4.654236 4.803389 4.816553 4.012261 4.945989 4.879119 2.186936 1.096218 3.457731 4.508052 5.722532 3.421302 2.165868 3.923755 5.077996 6.181364 5.895128 4.751924 4.981775 5.816246 5.097036 5.915300 2.293695 6.400924 6.900407 0.000000 5.846404 2.198036 5.786507 4.854988 2.746598 4.848842 4.669882 4.324787 5.245069 2.779717 7.078670 7.787163 2.178123 3.450841 1.090752 7.548418 8.969463 3.433968 3.937995 2.178436 8.538197 9.817683 9.626204 4.776383 5.088584 6.232466 6.694254 7.867815 3.769038 4.315463 5.725129 4.352938 0.000000 3.668394 6.119621 8.536171 9.372774 4.373022 5.839180 8.358035 4.596380 4.741730 4.984248 2.750661 2.181084 5.110230 4.937731 6.359365 1.097275 3.439293 7.117635 6.053768 7.257959 2.176455 3.920571 3.441650 3.701589 5.664497 5.113819 2.502395 3.757091 3.615532 6.500502 5.941949 4.206511 6.782403 0.000000 3.668375 8.321518 10.968689 12.066935 6.622435 7.224273 10.945047 6.177383 5.143174 7.075037 2.747533 2.179139 7.571035 7.290353 8.963400 3.438383 1.096713 9.702606 8.456367 9.934369 3.921075 2.177953 3.442365 5.802462 5.772322 4.979576 3.747962 2.499691 5.608107 8.147786 7.279019 6.303888 9.363914 4.346171 0.000000 6.278644 6.429680 2.428572 3.974993 4.602552 8.299820 2.690147 7.037114 7.187266 5.920721 7.438117 7.200895 3.457662 2.183558 3.939786 6.623995 7.908065 2.171101 1.092767 3.446634 6.831078 8.082113 7.576250 7.045071 7.182322 8.235610 7.566540 8.413936 4.649514 8.305898 9.089085 2.520020 5.030486 6.314060 8.542813 0.000000 7.687430 4.729662 3.976794 2.437053 4.671682 7.370761 2.691677 6.725129 7.484413 5.171417 8.995415 9.410812 3.446907 3.920385 2.180711 8.965705 10.491705 2.167464 3.445618 1.093202 9.672774 11.102535 10.726304 7.065158 7.261024 8.538785 8.721471 9.882947 5.525035 6.841810 8.242381 5.016596 2.531899 8.249608 10.989880 4.331691 0.000000 5.601341 8.365790 8.831664 10.134151 6.379955 8.330235 9.000670 7.042814 7.038859 7.253707 4.719030 3.450388 6.738399 6.088701 7.977757 2.176536 3.919937 8.038456 6.830501 8.554888 1.095580 3.440139 2.180013 6.193299 7.868065 7.414293 4.799378 5.560913 5.606934 8.965508 8.442383 5.234095 8.617309 2.503466 5.016649 6.695754 9.563484 0.000000 5.602005 10.089940 11.200871 12.668294 8.090286 9.354491 11.444127 8.163993 7.316194 8.823158 4.717697 3.449262 8.753783 8.115003 10.176763 3.918784 2.176360 10.397814 9.029474 10.918854 3.440293 1.095488 2.179618 7.637936 7.946950 7.323173 5.552141 4.802102 7.058953 10.224134 9.432408 7.032045 10.768637 5.016055 2.504760 8.829289 12.008602 4.347091 0.000000 6.356901 10.113588 10.211943 11.791617 7.996683 9.810237 10.563177 8.513416 8.073057 8.900767 5.448607 3.939688 8.409896 7.605574 9.761165 3.441938 3.442726 9.663019 8.313683 10.320587 2.181173 2.180913 1.095519 7.796238 8.806331 8.296361 5.949774 5.956437 7.062942 10.567322 9.912479 6.580422 10.456244 4.346379 4.347547 7.992310 11.384174 2.512633 2.512767 0.000000 0.2790472 0.1146745 0.0856430 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= 258 258 258 258 258 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 79139 LenC2= 12599 LenP2D= 38466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.68D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1405.88950085653 -1405.96200023119 -0.072499374662 -1403.58165418805 2.380346043142 -1406.22203861699 -2.640384428946 -1406.31725917239 -0.095220555396 -1406.08372582054 0.233533351850 -1406.40124873829 -0.317522917748 -1406.42132703167 -0.020078293387 -1406.42450567671 -0.003178645038 -1406.42569829274 -0.001192616030 -1406.42572104479 -0.000022752052 -1406.42556405981 0.000156984978 -1406.42555041499 0.000013644826 -1406.42556764094 -0.000017225954 -1406.42556759031 0.000000050632 -1406.42556754958 0.000000040733 -1406.42556824540 -0.000000695819 -1406.42556827928 -0.000000033880 -1406.42556828019 -0.000000000916 -1406.42556828027 -0.000000000077 -1406.42556828029 -0.000000000017 -1406.42556828 21 1.402230561945e+03 -7.187493148198e+03 2.434047355651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.13760821e+00 -9.13104772e-01 -1.46579782e+00 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 16 8 8 8 7 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 0.001827510 0.010866605 0.040197502 0.021551268 -0.019637580 0.033646427 0.004903520 0.040365650 -0.034987292 0.027349720 -0.018900018 0.040599100 0.011413979 0.007572542 -0.001016412 -0.000747261 -0.013435443 -0.007701427 -0.000173786 -0.000209863 -0.000049014 -0.000498348 -0.016048402 0.001248882 0.003966422 -0.002673696 -0.001793373 -0.032118310 0.023511455 -0.032113835 -0.011108818 0.012980128 -0.026329513 0.005221332 -0.026697829 -0.001613538 -0.031505098 -0.028267191 0.001755052 0.006696637 0.016774964 -0.010045644 0.028096658 -0.000119647 0.022276811 0.010839979 0.009014483 -0.001842976 -0.014293431 0.001843903 0.003598835 -0.015657187 -0.010382261 -0.002617336 -0.008268893 0.009704862 -0.015979164 0.000644523 -0.008830555 0.009095629 0.009404704 0.008604248 -0.001317960 -0.011801724 0.002812897 0.002944987 -0.003252923 0.012716624 0.001978162 -0.002822508 0.006230833 -0.003749901 0.004428850 -0.001653359 0.003868121 -0.004541159 -0.003156224 -0.005943017 0.006923004 -0.001918146 -0.004281071 -0.005086727 -0.004608497 -0.001361376 -0.004212678 -0.002371885 -0.002313225 0.011394611 -0.004656694 0.008057432 -0.006048173 -0.004471792 -0.011600613 -0.004101458 0.001031251 -0.004804756 -0.009739865 -0.006621218 -0.001177711 0.006074743 -0.003567179 -0.000987738 -0.002899577 -0.006064881 0.000414191 0.005836114 0.004105225 0.000715077 0.005567147 0.003135131 0.001531286 0.004486514 0.004852033 -0.000604236 -0.006211671 0.001812855 0.001424355 -0.001537641 0.006356672 0.000879276 0.040599100 0.013227603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1406.46514535559 -1406.46519707417 -0.000051718574 -1406.46514742340 0.000049650766 -1406.46514616571 0.000001257694 -1406.46514815396 -0.000001988256 -1406.46514791844 0.000000235524 -1406.46514821564 -0.000000297204 -1406.46514831122 -0.000000095575 -1406.46514831281 -0.000000001594 -1406.46514831309 -0.000000000279 -1406.46514831312 -0.000000000032 -1406.46514831 11 1.400535680955e+03 -7.087693974736e+03 2.385286684008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 -88.104662 -18.790298 -18.790130 -18.769057 -14.201751 -14.062318 -13.988557 -10.031318 -9.985465 -9.973175 -9.969494 -9.955320 -9.948146 -9.940039 -9.938594 -9.936365 -9.936008 -9.926825 -9.926234 -9.924960 -9.924626 -9.924173 -9.923877 -7.705301 -5.728348 -5.723820 -5.714903 -1.098666 -0.981667 -0.943019 -0.889344 -0.828219 -0.810951 -0.799860 -0.752758 -0.739414 -0.711914 -0.708017 -0.692900 -0.673118 -0.649306 -0.618185 -0.593210 -0.577923 -0.565446 -0.552806 -0.540968 -0.532944 -0.511719 -0.495434 -0.481101 -0.477916 -0.459405 -0.446649 -0.443937 -0.437606 -0.429607 -0.423394 -0.420868 -0.416149 -0.409891 -0.403025 -0.397236 -0.392693 -0.390767 -0.384222 -0.380083 -0.378289 -0.368057 -0.351336 -0.342361 -0.332919 -0.331916 -0.320188 -0.317601 -0.301853 -0.297334 -0.261594 -0.253054 -0.248699 -0.245386 -0.239557 -0.236015 -0.229140 -0.227306 -0.223705 -0.195260 -0.130362 -0.069779 -0.067895 -0.063498 -0.056240 -0.020645 -0.018481 0.008191 0.047049 0.053891 0.058507 0.072331 0.075929 0.085030 0.088185 0.093135 0.100550 0.106398 0.114013 0.122037 0.124077 0.130843 0.133150 0.137564 0.142368 0.147017 0.152529 0.153362 0.160637 0.164636 0.172226 0.177571 0.185818 0.198089 0.203458 0.208986 0.214533 0.225032 0.234172 0.243640 0.246196 0.251649 0.254612 0.264069 0.268845 0.271217 0.277320 0.283660 0.285998 0.291880 0.298758 0.309052 0.317087 0.318930 0.323418 0.326305 0.329552 0.333363 0.335191 0.338937 0.341760 0.349685 0.351839 0.353587 0.360578 0.365622 0.369759 0.378626 0.384769 0.385101 0.388648 0.395570 0.398700 0.409749 0.411374 0.414537 0.425924 0.434679 0.452743 0.458272 0.463470 0.467627 0.474363 0.481671 0.485394 0.496950 0.500990 0.518120 0.526536 0.542350 0.546608 0.553254 0.583020 0.589350 0.593482 0.595048 0.599589 0.604855 0.609709 0.618680 0.634874 0.640940 0.652839 0.663526 0.678319 0.682115 0.687199 0.700117 0.710472 0.722585 0.729720 0.740824 0.749247 0.781700 0.806229 0.829827 0.845773 0.874212 0.888706 0.892271 0.896337 0.899135 0.906600 0.908900 0.917622 0.931263 0.943524 0.954054 0.965312 0.979270 0.988665 1.013098 1.018546 1.034630 1.051558 1.064284 1.085902 1.092182 1.117401 1.138235 1.149300 1.176500 1.186398 1.199201 1.219507 1.249958 1.271794 1.291350 1.320124 1.351201 1.359214 1.404299 1.461334 1.466612 1.472372 1.548980 1.678651 1.754783 5.138247 5.180337 5.234364 7.442558 22.255849 22.288354 22.409493 22.503239 22.527673 22.533029 22.544516 22.549154 22.594387 22.598238 22.615611 22.642034 22.653199 22.692739 22.747768 22.755770 31.352441 31.468388 31.499217 41.457574 41.524667 41.565251 191.687115 121.096161 29.116883 29.117011 29.117256 22.046884 22.043559 22.049043 15.957323 15.956882 15.959156 15.954536 15.956513 15.957061 15.955933 15.954366 15.954333 15.954241 15.954173 15.955076 15.955146 15.955993 15.955960 15.956355 18.393297 17.454045 17.461062 17.472295 2.490951 2.452820 2.816282 2.088233 1.778110 1.640119 1.491637 1.696789 1.833027 1.648614 1.633198 1.606234 1.853886 1.779122 1.828547 1.495243 1.904472 1.429617 1.763263 1.506244 1.585384 1.355361 1.312315 2.309333 1.026910 1.694533 1.925506 1.352794 1.270606 1.380883 1.539916 1.527197 1.499266 1.690933 1.221739 1.333165 1.205510 1.585098 1.509609 1.300226 1.442924 1.485496 1.509554 1.322211 1.248507 1.404906 1.453999 1.361712 1.760737 1.659662 1.965011 1.648052 2.378519 1.151423 1.304763 2.328845 2.575577 1.680521 1.853264 1.708919 2.435097 1.616886 2.082884 1.414252 1.377672 1.924872 1.918988 2.153850 1.301230 1.373660 2.028296 1.264676 1.671404 1.865822 1.744378 1.549085 1.651621 1.818622 1.257798 1.308810 1.239482 1.382777 1.501828 1.306185 1.324174 1.671911 1.511235 1.493668 1.859865 1.924181 1.572870 1.616088 2.079717 1.277711 1.412856 1.753412 1.469027 1.736018 1.491508 1.366936 1.302284 1.786401 1.494908 1.443535 1.560135 1.469358 1.568847 1.547022 1.385693 1.461545 1.585910 1.452599 1.361887 1.778523 1.687731 1.845641 1.603042 1.693439 1.696975 1.691228 1.741779 1.764260 1.702588 1.750671 1.621515 2.217176 2.170359 1.701340 1.761237 1.906104 1.724217 1.921919 1.675759 2.482390 2.227829 2.111404 2.236586 2.089536 2.032423 1.617815 2.024453 1.968317 1.931118 1.857484 2.117100 3.082436 2.416540 1.945141 2.066414 2.653925 2.306023 2.060968 2.429538 2.099696 2.404115 2.479123 2.897605 2.619113 2.568259 2.708100 2.046511 1.955594 2.322399 2.228399 2.619018 2.647152 2.508254 2.490149 2.735409 2.516623 2.361861 2.327913 2.434738 2.648208 2.577454 2.416000 2.514622 2.668493 2.844339 2.911003 2.835610 2.942800 2.885227 2.861695 2.981089 2.940453 2.908687 2.944666 2.962106 2.848545 2.824177 2.996387 3.013521 3.021577 2.843841 2.906494 2.773916 2.859049 2.722089 2.566286 2.867639 2.681285 2.706256 2.847256 2.927580 2.858436 2.766264 2.674697 2.857187 3.336884 3.339199 3.227804 3.562873 3.264665 3.177370 4.866177 5.044829 5.360366 13.884927 13.849020 13.875267 29.737943 57.410293 57.408277 57.407592 57.410535 57.411753 57.406101 57.402384 57.406658 57.399435 57.393044 57.382674 57.385358 57.394484 57.398721 57.382928 57.380788 80.066845 80.072871 80.071601 105.851987 105.845076 105.838505 495.252818 1.400535680955D+03 PT18418.100S 2017-07-26T06:42:05.000+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 S O O O N 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 0.272571 -0.209058 -0.210330 -0.204997 -0.458576 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0.11847 0.44174 1.15917 0.83135 0.81813 0.76260 1.00121 0.93274 1.18126 0.22917 0.20595 0.51204 1.15966 0.83047 0.89413 0.64729 0.98806 0.95946 0.96117 0.14147 0.10037 0.29797 1.17436 0.81408 0.72883 0.57586 0.87285 0.82554 0.89025 0.08509 0.06871 0.12737 1.17445 0.81409 0.72482 0.76978 0.93030 0.77866 0.89895 0.27196 0.12825 0.17990 1.17456 0.81407 0.78937 0.27799 0.91038 0.82852 0.73352 0.05208 0.09921 0.15900 1.17434 0.81410 0.71442 0.86836 0.85485 0.90572 0.88158 0.22649 0.12342 0.23618 1.17440 0.81404 0.75494 0.37861 0.84198 0.88116 0.85985 0.01487 -0.18578 -0.03567 1.17442 0.81407 0.77056 0.31542 0.85638 0.91073 0.79428 -0.14839 -0.14506 0.16786 1.17433 0.81409 0.74702 0.57410 0.94203 0.89308 0.79430 0.17955 0.06627 0.24020 1.17434 0.81407 0.75136 0.56411 0.88779 0.96207 0.77743 -0.01766 0.17323 0.22962 1.17441 0.81405 0.75354 0.54889 0.83511 0.91715 0.85406 0.21968 0.08425 0.18202 1.17441 0.81407 0.75438 0.54902 0.83242 0.91821 0.85549 0.19032 0.08782 0.19916 1.17437 0.81403 0.76643 0.36014 0.81995 0.90115 0.86068 -0.11851 -0.16576 0.19621 1.17439 0.81405 0.75602 0.55406 0.90426 0.95407 0.75562 0.06414 0.15899 0.20885 1.17439 0.81401 0.75523 0.57621 0.96645 0.89820 0.74651 0.15443 0.07006 0.20728 1.17442 0.81415 0.75697 0.51750 0.83110 0.91268 0.85895 0.15496 0.02560 0.17208 1.17442 0.81415 0.75705 0.51769 0.83618 0.91234 0.85365 0.19077 0.02146 0.13931 1.17443 0.81417 0.75693 0.53352 0.82192 0.93572 0.84145 0.12132 0.14763 0.08646 0.51237 0.24860 0.50670 0.20814 0.50837 0.21232 0.51147 0.23159 0.51044 0.20974 0.47381 0.21267 0.48308 0.18067 0.50065 0.21909 0.51254 0.23815 0.50424 0.17980 0.51582 0.25322 0.51523 0.24653 0.50658 0.20630 0.50640 0.20769 0.51538 0.25229 0.51537 0.25258 0.51518 0.24990 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 S O O O N 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 0.115290 -0.260223 -0.219653 -0.215786 -0.417420 -0.633624 0.019946 -0.162936 -0.671155 0.161317 -0.799470 0.501595 0.489725 -0.424956 -0.316358 -0.383163 -0.375306 0.391314 -0.344470 -0.362780 -0.218408 -0.217028 -0.233535 0.239028 0.285162 0.279314 0.256941 0.279817 0.313521 0.336257 0.280253 0.249309 0.315960 0.230962 0.238237 0.287115 0.285911 0.232326 0.232053 0.234915 0.00000 -3.72681587e+00 -5.01840998e-01 -7.18030988e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.4726 -1.2756 -1.8251 9.7308 -172.4357 -142.1684 -141.2059 -11.3579 -1.7410 1.5063 -20.4991 9.7683 10.7308 -11.3579 -1.7410 1.5063 -294.2612 84.3627 -3.6684 -80.7727 -83.6791 3.9044 19.0887 12.0905 -30.4097 -28.6780 -12650.0066 -4258.0913 -592.3594 -496.3904 -522.9188 10.2593 28.6601 -143.2475 -40.4684 -2526.5813 -1896.1353 -766.0635 29.8548 -20.8469 91.8264 0 -1406.4651483 9.637E-9 1.047E-5 -15.2405493,7.2624794,7.9780699,-8.4442894,-1.2944241,1.1198774 C01 [X(C16H17N3O3S1)] -3.7268159 -0.501841 -0.718031 @ 0.000024484 0.000019898 0.000023272 -0.000006495 -0.000006095 0.000001155 -0.000003640 0.000009255 -0.000004432 0.000010852 -0.000006556 -0.000008310 -0.000017716 0.000002818 0.000007733 0.000013948 0.000002056 0.000015527 0.000017909 0.000007185 0.000024463 -0.000011462 -0.000004337 0.000039204 0.000000825 -0.000000147 -0.000028794 0.000010127 0.000012475 -0.000008275 -0.000022670 0.000002581 -0.000015767 0.000007963 -0.000007843 0.000004304 0.000006197 0.000008137 0.000005469 -0.000011931 -0.000015008 -0.000001674 -0.000000855 -0.000003221 -0.000004627 -0.000001438 0.000001663 0.000002686 -0.000001547 0.000006323 -0.000004075 -0.000035438 -0.000011015 -0.000006798 0.000020587 -0.000002291 -0.000001738 0.000007053 0.000004749 0.000003585 0.000000384 -0.000002377 -0.000003218 -0.000000312 -0.000000828 -0.000001041 -0.000000178 0.000003215 -0.000000768 0.000006266 0.000006899 -0.000018743 -0.000001065 -0.000005086 0.000003351 -0.000008735 0.000000617 0.000005136 0.000005195 -0.000006677 -0.000001040 -0.000000664 0.000000605 0.000000020 0.000002696 -0.000000573 -0.000003579 0.000022834 -0.000015593 -0.000004583 -0.000031998 -0.000008820 -0.000017868 0.000002509 0.000004245 0.000003507 0.000001644 -0.000000606 0.000003602 0.000000083 0.000002063 -0.000006567 -0.000001676 -0.000000083 0.000001068 -0.000005515 0.000001757 0.000001917 -0.000001321 -0.000004333 0.000000094 0.000003117 0.000000928 -0.000001683 -0.000000683 0.000001729 -0.000000583 0.000000666 0.000002289 -0.000001928 314.2544999999998 AuxInfo=1/0/N:23,21,22,16,17,14,15,19,20,11,9,12,13,18,8,10,6,5,7,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,20.1,21.1,22.1/rA:40SO1O1O1NNNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s6;s1s8;s2s5s8;s1;s11;s5;s13;s13;s12;s12;s7;s14s18;s15s18;s16;s17;s21s22;s8;s9;s9;s11;s11;s5;s6;s6;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000100118 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H17N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2544999999998 0 1 AuxInfo=1/0/N:23,21,22,16,17,14,15,19,20,11,9,12,13,18,8,10,6,5,7,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,20.1,21.1,22.1/rA:40SO1O1O1NNNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s6;s1s8;s2s5s8;s1;s11;s5;s13;s13;s12;s12;s7;s14s18;s15s18;s16;s17;s21s22;s8;s9;s9;s11;s11;s5;s6;s6;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9953.inp" -scrdir="/scratch/" chk=000100118-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 000100118 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 32 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000080 0.000025 0.097342 0.027261 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.279730e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1895.4064665921 272 632 272 87 87 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 40 40 40 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 0 314.2544999999998 AuxInfo=1/0/N:23,21,22,16,17,14,15,19,20,11,9,12,13,18,8,10,6,5,7,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,20.1,21.1,22.1/rA:40SO1O1O1NNNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s6;s1s8;s2s5s8;s1;s11;s5;s13;s13;s12;s12;s7;s14s18;s15s18;s16;s17;s21s22;s8;s9;s9;s11;s11;s5;s6;s6;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.777615 0.000000 8.539786 7.693222 0.000000 9.131066 7.018566 2.282996 0.000000 3.184832 2.350807 6.393405 6.424929 0.000000 4.204447 2.674367 9.967012 9.579936 3.698144 0.000000 8.183097 6.695046 1.294626 1.293649 5.697063 9.108224 0.000000 2.948506 2.463782 8.870665 8.747779 2.481167 1.456494 8.126396 0.000000 1.907664 3.611205 9.199587 9.328198 3.043797 2.456306 8.589248 1.564174 0.000000 3.556790 1.267308 7.532010 7.240752 1.389758 2.435409 6.694853 1.557689 2.610471 0.000000 1.925577 5.810367 9.764959 10.438269 4.389103 4.661378 9.462895 3.578956 2.928334 4.590064 0.000000 2.821122 6.843928 9.592528 10.558464 5.074007 6.035745 9.477930 4.838260 4.281442 5.591968 1.508953 0.000000 4.294382 2.987719 5.025908 5.026782 1.413792 4.956959 4.285279 3.857097 4.386019 2.526122 5.569112 6.011531 0.000000 4.463153 4.389742 4.174034 4.800905 2.420377 6.118204 3.770526 4.859027 5.106362 3.757997 5.700339 5.800735 1.426463 0.000000 5.578356 2.912433 4.813014 4.186830 2.499075 5.396894 3.782894 4.599924 5.342662 3.066141 6.859342 7.385392 1.425164 2.466470 0.000000 3.613936 6.870511 8.946740 9.970309 4.993758 6.438959 8.882380 5.173711 4.995369 5.667153 2.543888 1.419528 5.730799 5.397419 7.065723 0.000000 3.616061 8.068997 10.333233 11.486617 6.234561 7.186540 10.345424 6.029841 5.215376 6.805570 2.542738 1.418776 7.100748 6.733612 8.508647 2.444041 0.000000 6.790687 5.322200 2.376300 2.377068 4.222408 7.662936 1.474882 6.654747 7.131345 5.238992 8.078038 8.197873 2.810399 2.424431 2.437283 7.674801 9.132128 0.000000 5.809831 5.387812 2.773264 3.652340 3.716478 7.385161 2.491091 6.192045 6.472784 4.969780 7.042489 7.011081 2.456532 1.401447 2.847380 6.491792 7.860405 1.414365 0.000000 6.703206 4.267833 3.653619 2.781859 3.763630 6.799099 2.494098 5.989615 6.659916 4.466711 8.008741 8.368419 2.446548 2.827568 1.405322 7.931381 9.424603 1.412765 2.465821 0.000000 4.813458 8.096022 9.105873 10.380670 6.091129 7.833652 9.228560 6.544081 6.341828 6.911911 3.843067 2.459995 6.611474 6.023213 7.937019 1.412034 2.824365 8.170411 6.911820 8.628735 0.000000 4.814649 9.135921 10.471263 11.844844 7.144282 8.459728 10.644278 7.240669 6.516679 7.873026 3.842452 2.459363 7.829190 7.244986 9.245472 2.823301 1.412742 9.552644 8.210738 10.018997 2.446438 0.000000 5.316491 9.151109 9.886024 11.324247 7.085147 8.745926 10.119029 7.464182 7.002001 7.922505 4.353088 2.844170 7.614477 6.927258 8.990140 2.448904 2.449579 9.108375 7.773908 9.655879 1.414754 1.414150 0.000000 2.997944 3.124903 8.965684 8.980393 2.733088 2.149813 8.295013 1.116010 2.182010 2.157126 3.071214 4.208935 4.079227 4.923797 4.939631 4.376524 5.512726 6.834512 6.268961 6.280102 5.749547 6.656352 6.759338 0.000000 2.454261 3.576287 9.074504 9.111053 3.227436 2.819834 8.428204 2.210776 1.102522 2.788703 3.865167 5.135747 4.399521 5.160170 5.221398 5.878419 5.938866 7.006939 6.443344 6.491548 7.167746 7.217280 7.758733 3.097097 0.000000 2.469602 4.420848 10.286624 10.420836 4.095752 2.585048 9.685865 2.179208 1.102195 3.529256 2.899970 4.382821 5.464644 6.170296 6.398600 5.276605 5.204862 8.225335 7.548030 7.735578 6.640989 6.584298 7.205114 2.599373 1.784668 0.000000 2.482496 5.306859 9.799740 10.299395 4.147935 4.057618 9.399099 3.062588 2.897990 4.155788 1.102529 2.174680 5.392911 5.710761 6.581000 2.707296 3.421777 7.987723 7.068534 7.787680 4.097800 4.602031 4.874090 2.302877 3.969033 2.866147 0.000000 2.469499 6.418994 10.744959 11.390355 5.228519 4.887901 10.430359 4.045673 3.156827 5.254276 1.101962 2.179694 6.470331 6.662214 7.724100 3.429768 2.709324 9.033802 8.014421 8.916405 4.609961 4.102171 4.880577 3.679902 4.018635 2.756982 1.800818 0.000000 2.286426 3.225772 6.712661 7.058717 1.038792 3.929411 6.190931 2.520725 2.671992 2.054742 3.493155 4.091324 2.094586 2.545939 3.401655 4.098107 5.210613 4.743429 3.945085 4.541002 5.210391 6.124355 6.127340 2.577288 3.032146 3.686555 3.410596 4.376292 0.000000 4.940462 2.133205 9.763963 9.151291 3.794908 1.024831 8.807825 2.093336 3.220890 2.410779 5.567674 6.885802 4.865105 6.159834 5.030464 7.180360 8.071022 7.408186 7.320978 6.399137 8.547235 9.308936 9.522693 2.831156 3.347679 3.510233 4.950601 5.866203 4.274217 0.000000 4.662030 3.563782 10.807856 10.449982 4.504213 1.018324 9.968044 2.125854 3.003976 3.308190 4.721887 6.114071 5.798149 6.909921 6.274262 6.536822 7.257807 8.520146 8.201325 7.673331 7.938223 8.542780 8.843901 2.400111 3.547240 2.795187 4.002745 4.827979 4.628310 1.734600 0.000000 3.802746 4.889570 4.833852 5.773081 2.626161 6.181914 4.654236 4.803388 4.816553 4.012261 4.945989 4.879118 2.186937 1.096218 3.457731 4.508053 5.722532 3.421302 2.165868 3.923755 5.077996 6.181364 5.895128 4.751923 4.981775 5.816246 5.097035 5.915300 2.293695 6.400924 6.900406 0.000000 5.846404 2.198036 5.786507 4.854988 2.746598 4.848842 4.669882 4.324786 5.245069 2.779717 7.078670 7.787162 2.178122 3.450841 1.090752 7.548418 8.969463 3.433968 3.937994 2.178436 8.538197 9.817683 9.626204 4.776383 5.088583 6.232466 6.694254 7.867815 3.769038 4.315463 5.725128 4.352937 0.000000 3.668394 6.119621 8.536170 9.372774 4.373022 5.839181 8.358034 4.596380 4.741730 4.984247 2.750662 2.181084 5.110230 4.937731 6.359365 1.097275 3.439293 7.117635 6.053768 7.257959 2.176455 3.920572 3.441650 3.701589 5.664497 5.113820 2.502395 3.757092 3.615532 6.500502 5.941949 4.206511 6.782403 0.000000 3.668374 8.321517 10.968688 12.066934 6.622434 7.224273 10.945047 6.177383 5.143174 7.075036 2.747533 2.179139 7.571036 7.290352 8.963400 3.438383 1.096713 9.702606 8.456367 9.934369 3.921075 2.177953 3.442365 5.802461 5.772321 4.979575 3.747961 2.499691 5.608107 8.147786 7.279018 6.303887 9.363914 4.346171 0.000000 6.278645 6.429681 2.428572 3.974994 4.602552 8.299820 2.690148 7.037114 7.187266 5.920721 7.438117 7.200894 3.457662 2.183558 3.939787 6.623996 7.908065 2.171102 1.092767 3.446634 6.831078 8.082113 7.576249 7.045071 7.182322 8.235610 7.566539 8.413937 4.649515 8.305899 9.089085 2.520020 5.030486 6.314060 8.542813 0.000000 7.687431 4.729662 3.976793 2.437053 4.671682 7.370761 2.691676 6.725129 7.484414 5.171418 8.995415 9.410812 3.446907 3.920386 2.180712 8.965706 10.491705 2.167464 3.445618 1.093202 9.672775 11.102536 10.726304 7.065159 7.261025 8.538785 8.721472 9.882947 5.525036 6.841811 8.242381 5.016596 2.531899 8.249607 10.989880 4.331691 0.000000 5.601341 8.365791 8.831663 10.134152 6.379955 8.330236 9.000671 7.042815 7.038859 7.253706 4.719030 3.450388 6.738400 6.088701 7.977757 2.176536 3.919937 8.038457 6.830501 8.554889 1.095580 3.440139 2.180013 6.193299 7.868065 7.414293 4.799377 5.560914 5.606935 8.965509 8.442383 5.234095 8.617309 2.503466 5.016649 6.695754 9.563485 0.000000 5.602004 10.089939 11.200870 12.668294 8.090285 9.354491 11.444127 8.163992 7.316193 8.823157 4.717697 3.449261 8.753783 8.115003 10.176762 3.918783 2.176360 10.397814 9.029473 10.918854 3.440292 1.095487 2.179617 7.637935 7.946950 7.323173 5.552140 4.802102 7.058953 10.224134 9.432407 7.032044 10.768636 5.016054 2.504760 8.829288 12.008601 4.347091 0.000000 6.356901 10.113588 10.211942 11.791616 7.996682 9.810237 10.563177 8.513416 8.073057 8.900766 5.448607 3.939688 8.409896 7.605574 9.761165 3.441938 3.442726 9.663019 8.313682 10.320587 2.181173 2.180912 1.095519 7.796238 8.806331 8.296361 5.949774 5.956438 7.062942 10.567322 9.912479 6.580422 10.456243 4.346379 4.347548 7.992309 11.384173 2.512633 2.512767 0.000000 C16H17N3O3S 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 0 314.2544999999998 AuxInfo=1/0/N:23,21,22,16,17,14,15,19,20,11,9,12,13,18,8,10,6,5,7,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,20.1,21.1,22.1/rA:40SO1O1O1NNNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s6;s1s8;s2s5s8;s1;s11;s5;s13;s13;s12;s12;s7;s14s18;s15s18;s16;s17;s21s22;s8;s9;s9;s11;s11;s5;s6;s6;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2790472 0.1146745 0.0856430 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= 15576 NPrTT= 79139 LenC2= 12599 LenP2D= 38466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.68D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1405.91550414917 -1405.32359027378 0.591913875383 -1403.95235590852 1.371234365259 -1406.15725929522 -2.204903386694 -1406.40441812658 -0.247158831357 -1406.35648819341 0.047929933167 -1406.35492311041 0.001565082996 -1406.46319273008 -0.108269619661 -1406.46489495755 -0.001702227475 -1406.46508018513 -0.000185227583 -1406.46513873491 -0.000058549779 -1406.46515056001 -0.000011825099 -1406.46515933749 -0.000008777482 -1406.46511880405 0.000040533447 -1406.46511856823 0.000000235811 -1406.46511933614 -0.000000767910 -1406.46511942688 -0.000000090738 -1406.46511950299 -0.000000076109 -1406.46511951227 -0.000000009281 -1406.46511951483 -0.000000002561 -1406.46511951504 -0.000000000204 -1406.46511951505 -0.000000000014 -1406.46511952 22 1.400535851898e+03 -7.087694451539e+03 2.385287013533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447818. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 7.88D+02 1.62D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 4.46D+02 5.86D+00. 120 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.65D+00 1.17D-01. 120 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.51D-03 4.13D-03. 93 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 2.83D-07 4.71D-05. 18 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 2.79D-11 6.69D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 8.30D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 594 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.906 -16.895 294.375 16.642 8.457 135.962 552.121 -19.903 628.543 54.045 42.581 256.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3824.500S 2017-07-26T06:58:35.000+02:00 -88.10465 -18.79030 -18.79013 -18.76906 -14.20175 -14.06232 -13.98855 -10.03132 -9.98547 -9.97318 -9.96950 -9.95531 -9.94814 -9.94003 -9.93859 -9.93637 -9.93601 -9.92682 -9.92623 -9.92495 -9.92462 -9.92417 -9.92387 -7.70529 -5.72834 -5.72381 -5.71489 -1.09867 -0.98167 -0.94302 -0.88934 -0.82822 -0.81095 -0.79985 -0.75275 -0.73941 -0.71191 -0.70802 -0.69290 -0.67312 -0.64930 -0.61818 -0.59321 -0.57792 -0.56544 -0.55281 -0.54096 -0.53295 -0.51172 -0.49543 -0.48110 -0.47791 -0.45941 -0.44665 -0.44394 -0.43760 -0.42960 -0.42339 -0.42087 -0.41615 -0.40989 -0.40302 -0.39723 -0.39269 -0.39076 -0.38422 -0.38008 -0.37829 -0.36805 -0.35133 -0.34236 -0.33291 -0.33192 -0.32018 -0.31760 -0.30185 -0.29733 -0.26159 -0.25305 -0.24870 -0.24538 -0.23956 -0.23601 -0.22914 -0.22731 -0.22370 -0.19526 -0.13036 -0.06977 -0.06789 -0.06350 -0.05624 -0.02064 -0.01848 0.00820 0.04705 0.05390 0.05851 0.07234 0.07593 0.08503 0.08819 0.09314 0.10055 0.10640 0.11403 0.12205 0.12408 0.13085 0.13315 0.13757 0.14237 0.14702 0.15254 0.15337 0.16064 0.16464 0.17223 0.17758 0.18582 0.19810 0.20347 0.20900 0.21454 0.22504 0.23421 0.24365 0.24623 0.25166 0.25463 0.26407 0.26885 0.27125 0.27733 0.28365 0.28604 0.29190 0.29877 0.30904 0.31711 0.31893 0.32342 0.32631 0.32956 0.33335 0.33520 0.33894 0.34177 0.34969 0.35184 0.35359 0.36059 0.36563 0.36977 0.37863 0.38476 0.38515 0.38867 0.39559 0.39873 0.40973 0.41137 0.41454 0.42593 0.43468 0.45274 0.45828 0.46347 0.46763 0.47437 0.48167 0.48539 0.49695 0.50099 0.51811 0.52654 0.54234 0.54662 0.55325 0.58302 0.58934 0.59347 0.59503 0.59959 0.60484 0.60970 0.61868 0.63486 0.64092 0.65284 0.66352 0.67831 0.68211 0.68719 0.70012 0.71046 0.72259 0.72972 0.74083 0.74926 0.78171 0.80623 0.82981 0.84576 0.87421 0.88871 0.89227 0.89635 0.89914 0.90660 0.90890 0.91764 0.93128 0.94353 0.95406 0.96532 0.97930 0.98867 1.01310 1.01853 1.03463 1.05157 1.06428 1.08596 1.09225 1.11741 1.13824 1.14931 1.17650 1.18641 1.19921 1.21952 1.24997 1.27182 1.29135 1.32016 1.35121 1.35920 1.40430 1.46132 1.46661 1.47236 1.54900 1.67865 1.75479 5.13825 5.18037 5.23437 7.44257 22.25585 22.28836 22.40949 22.50324 22.52767 22.53303 22.54451 22.54916 22.59439 22.59824 22.61561 22.64204 22.65320 22.69274 22.74777 22.75578 31.35244 31.46839 31.49922 41.45757 41.52467 41.56525 191.68713 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 S O O O N 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 0.115276 -0.260211 -0.219652 -0.215783 -0.417419 -0.633654 0.019936 -0.162842 -0.671202 0.161220 -0.799359 0.501664 0.489689 -0.424877 -0.316340 -0.383167 -0.375354 0.391281 -0.344437 -0.362766 -0.218430 -0.217014 -0.233545 0.239018 0.285162 0.279317 0.256911 0.279796 0.313526 0.336260 0.280250 0.249309 0.315930 0.230938 0.238254 0.287111 0.285909 0.232329 0.232050 0.234917 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 S O O O N N N C C C C C C C C C C C C C C C C 0.115276 -0.260211 -0.219652 -0.215783 -0.103893 -0.017145 0.019936 0.076176 -0.106723 0.161220 -0.262652 0.501664 0.489689 -0.175568 -0.000410 -0.152229 -0.137100 0.391281 -0.057326 -0.076858 0.013899 0.015036 0.001372 0.00000 -3.72289631e+00 6.78053557e-01 5.79773326e-01 3.06906279e+02 -1.68951577e+01 2.94374590e+02 1.66419105e+01 8.45658576e+00 1.35961809e+02 -8.0807 -5.2957 -0.0012 -0.0010 0.0013 4.9410 6.1025 21.5904 22.8665 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.9518 21.4230 22.6899 34.0006 42.3774 67.0486 72.4333 83.1681 89.4165 109.1547 128.7536 172.6897 203.1512 219.0872 225.2332 230.2999 261.7653 292.2520 325.6600 329.4750 350.3441 367.9468 391.5061 402.0442 417.4162 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