Gaussian 09 GINC-KIMIK2023 CBGUSER 000178967 EM64L-G09RevD.01 12-Sep-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 396.31369999999976 0 1 AuxInfo=1/0/N:23,24,18,17,25,21,22,16,27,14,19,15,13,20,26,12,11,10,9,7,8,5,3,4,6,1,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,17.2,21.1,22.1,23.1,25.1/rA:41SSO1OO1O1OO1NNN2NCCC3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1s9;s10s13;s3s9s14;s9;s1;s16s17;s5s10;s4s6s16;s19;s11s21;s21;s23;s2s22;s2s11s12;s7s8s24;s13;s14;s10;s17;s17;s18;s23;s4;s24;s24;s25;s12;s12;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15900.inp" -scrdir="/scratch/" chk=000178967.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 000178967 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 32 32 16 16 16 16 16 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 19 21 21 22 23 23 24 24 24 25 13 17 25 26 15 20 35 19 20 27 41 27 13 15 16 14 19 30 22 26 26 39 40 14 28 15 29 18 20 18 31 32 33 21 22 23 25 24 34 27 36 37 38 1.8126 1.831 1.7149 1.7161 1.2084 1.3499 0.981 1.2291 1.2184 1.3596 0.981 1.2233 1.4534 1.3486 1.3517 1.4744 1.3862 1.0169 1.3682 1.3146 1.3597 1.0146 1.0147 1.5397 1.0966 1.5545 1.0969 1.3445 1.4637 1.5106 1.0945 1.0946 1.0882 1.5018 1.4385 1.3482 1.3641 1.5022 1.0891 1.5134 1.0948 1.0952 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 25 20 27 13 13 15 14 14 19 22 26 26 39 1 1 1 9 9 14 10 10 10 13 13 15 3 3 9 9 9 18 1 1 1 18 18 31 16 16 17 5 5 10 4 4 6 19 19 22 11 11 21 21 21 24 23 23 23 27 27 36 2 2 22 2 2 11 7 7 8 1 2 4 7 9 9 9 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 17 26 35 41 15 16 16 19 30 30 26 39 40 40 9 14 28 14 28 28 13 15 29 15 29 29 9 14 14 18 20 20 18 31 32 31 32 32 17 33 33 10 21 21 6 16 16 22 23 23 21 25 25 24 34 34 27 36 37 36 37 37 22 38 38 11 12 12 8 24 24 94.1071 89.1834 112.075 111.84 97.2985 123.1325 139.5688 122.3099 118.49 119.1937 107.8765 121.7734 121.7872 116.4393 109.1416 117.0538 114.5609 86.1253 112.7431 113.7577 118.1383 113.0734 111.9968 85.71 113.5714 111.7717 133.9852 136.6164 89.2552 121.725 119.9645 118.2434 113.4695 107.0981 109.429 109.1106 109.6709 107.8893 125.1519 119.9298 114.8674 124.925 120.6367 114.3824 125.7905 109.6438 124.5657 116.988 117.4793 125.4082 118.3716 117.8173 123.8111 126.6179 119.217 114.1494 110.5037 111.2949 109.0104 108.6257 108.9993 108.3527 108.6731 121.5444 129.7825 116.4497 119.2667 124.2836 122.9166 111.1651 125.9176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 17 17 17 13 13 13 26 26 25 25 35 35 41 41 15 15 15 16 16 16 13 13 16 16 13 13 15 15 19 19 19 30 30 30 14 14 30 30 26 26 22 22 39 39 40 40 1 1 1 9 9 9 28 28 28 10 10 13 13 29 29 9 9 20 20 9 9 18 18 1 1 31 31 32 32 5 5 10 10 19 19 23 23 19 19 22 22 11 11 21 21 21 21 21 34 34 34 23 23 36 36 37 37 1 1 1 1 1 1 2 2 2 2 4 4 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 13 13 17 17 17 25 25 26 26 20 20 27 27 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 19 19 19 19 22 22 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 27 27 27 27 27 27 9 14 28 18 31 32 22 38 11 12 6 16 8 24 1 14 28 1 14 28 3 14 3 14 18 20 18 20 13 15 29 13 15 29 5 21 5 21 21 25 2 12 2 11 2 11 10 15 29 10 15 29 10 15 29 3 9 3 9 3 9 17 33 17 33 4 6 4 6 16 33 16 33 16 33 22 23 22 23 11 25 11 25 24 34 24 34 2 38 2 38 27 36 37 27 36 37 7 8 7 8 7 8 59.9608 155.5242 -67.5248 -45.5271 -165.9899 77.312 -0.0053 -179.9873 0.0067 179.9692 0.0383 -179.9754 0.0944 179.7975 127.4951 10.1699 -104.0001 -52.6205 -169.9457 75.8844 173.9061 -10.0499 -5.9447 170.0993 15.3118 -167.7198 -164.8649 12.1035 103.9577 -158.2481 -30.8827 -76.9649 20.8293 148.1946 0.0087 -177.2764 -179.0624 3.6525 -179.9468 0.0012 -0.0057 -179.9661 -179.9688 -0.0094 0.0113 179.9707 -4.3764 -118.3031 129.7911 105.1624 -8.7642 -120.6701 -141.662 104.4114 -7.4945 66.4636 -109.392 -174.7142 9.4302 -61.0199 123.1245 3.3196 -179.4121 -173.6991 3.5692 32.9402 -147.0733 -149.9868 29.9997 19.1701 -158.2207 138.4882 -38.9026 -103.5356 79.0737 -147.4178 28.7461 29.9952 -153.8409 -94.2387 85.8166 89.9375 -90.0072 -175.7931 2.6777 0.0122 178.483 0.0036 179.9836 179.9485 -0.0714 91.3544 -29.425 -148.879 -87.1829 152.0376 32.5837 177.0053 -3.3025 -60.6374 119.0549 57.232 -123.0757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 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 41 41 41 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= 19701 NPrTT= 100288 LenC2= 15823 LenP2D= 47799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.64D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00439 0.00630 0.00775 0.00918 0.00959 0.01104 0.01171 0.01306 0.01415 0.01516 0.01557 0.01696 0.01919 0.01957 0.02056 0.02142 0.02172 0.02209 0.02283 0.02313 0.02326 0.02378 0.02493 0.02563 0.03592 0.04021 0.04161 0.04265 0.04970 0.05083 0.05282 0.05702 0.05790 0.06421 0.06675 0.07036 0.07188 0.07333 0.08118 0.08783 0.09690 0.11323 0.11711 0.12456 0.13706 0.14141 0.15258 0.15933 0.15990 0.16016 0.16025 0.16047 0.16107 0.17947 0.19225 0.20343 0.21382 0.22046 0.22512 0.22925 0.23515 0.23855 0.24192 0.24459 0.24777 0.24971 0.24993 0.25096 0.25169 0.25252 0.25525 0.25893 0.26019 0.26893 0.27088 0.28600 0.29960 0.31105 0.31710 0.32708 0.32932 0.33722 0.34037 0.34074 0.34156 0.34268 0.34320 0.34529 0.34921 0.35012 0.35341 0.36136 0.36730 0.37101 0.43778 0.45175 0.45195 0.46396 0.47870 0.48516 0.49595 0.50758 0.51124 0.51202 0.52207 0.52669 0.53451 0.54622 0.54829 0.59405 0.60093 0.78823 0.90193 0.92925 0.95203 0.99312 RFO step: Lambda=-4.17491977D-07. 1 2 0.00107375 0.00000047 0.00000041 0.00000031 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.58905 3.60816 3.41150 3.47869 2.33780 2.63068 1.87979 2.40409 2.36923 2.63619 1.88255 2.36793 2.79433 2.71614 2.66053 2.71297 2.61832 1.97594 2.68581 2.50182 2.59131 1.92407 1.91862 2.98343 2.07868 2.97022 2.08922 2.59161 2.82355 2.84721 2.08668 2.09048 2.07264 2.88615 2.80252 2.59133 2.62538 2.86310 2.07408 2.88243 2.08474 2.08474 2.06067 1.61945 1.52155 1.91411 1.91578 1.64781 2.16898 2.36686 2.10712 2.14215 2.03077 1.96902 2.06778 2.12781 2.08623 1.93558 2.01332 1.90000 1.54618 1.99550 2.05158 2.09777 2.05160 1.88539 1.49345 1.94246 1.97078 2.31997 2.38462 1.57694 2.11412 2.08997 2.07855 2.01231 1.83120 1.87742 1.92559 1.93714 1.87247 2.20230 2.03363 2.04722 2.13828 2.12443 2.02027 2.15019 1.94884 2.18384 2.10899 1.99704 2.17714 2.08862 2.00063 2.19362 2.22613 2.02139 2.03524 1.93542 1.93788 1.90220 1.88271 1.88656 1.91838 1.94411 2.08181 2.25465 1.98921 2.11359 2.18037 2.13291 1.94558 2.20449 0.97451 2.69770 -1.23551 -0.77969 -2.90154 1.39180 0.01560 -3.05537 -0.00523 -3.13936 0.08086 -3.08651 0.03585 -3.08552 1.89448 -0.14209 -2.23254 -0.84421 -2.88078 1.31195 -2.94303 0.14268 -0.28302 2.80270 0.22955 -2.87647 -2.31905 0.85811 2.12056 -2.38773 -0.13332 -1.10926 0.66563 2.92005 -0.01723 3.10287 -3.07601 0.04409 3.13592 0.01938 -0.00645 3.12735 3.13365 0.00037 -0.06442 3.08549 0.25049 -1.83422 2.47865 2.21458 0.12986 -1.84045 -2.02876 2.16971 0.19939 0.82079 -2.26122 2.94842 -0.13359 -1.39280 1.80837 0.03798 -3.09455 -3.13895 0.01170 0.26473 -2.90323 -2.84202 0.27320 0.37241 -2.77831 2.44248 -0.70823 -1.76754 1.36493 -2.85509 0.29184 0.30781 -2.82844 -0.56689 2.54667 2.56878 -0.60085 3.04654 -0.06220 -0.08948 3.08497 -0.02308 3.03903 -3.13788 -0.07577 1.76321 -0.32967 -2.44526 -1.41147 2.77884 0.66325 1.54467 -1.57568 -2.61301 0.54982 -0.53945 2.62338 -0.00003 0.00001 0.00002 -0.00007 -0.00002 0.00000 0.00000 0.00006 0.00003 -0.00008 -0.00001 0.00010 0.00000 -0.00002 -0.00003 0.00005 -0.00007 -0.00007 -0.00010 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00007 0.00004 0.00002 0.00008 0.00000 -0.00002 -0.00006 0.00005 -0.00006 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00008 -0.00004 0.00000 -0.00001 0.00001 -0.00011 0.00001 0.00010 -0.00014 0.00001 0.00013 0.00002 -0.00004 0.00002 -0.00007 0.00005 -0.00003 0.00000 0.00006 -0.00001 -0.00001 -0.00003 0.00004 0.00004 -0.00005 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00004 -0.00005 0.00000 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-0.00027 -0.00041 0.00016 0.00027 0.00011 0.00023 0.00020 0.00032 0.00011 0.00004 0.00024 0.00017 0.00047 0.00001 0.00035 -0.00011 -0.00059 -0.00053 -0.00062 -0.00055 -0.00073 -0.00067 0.00027 0.00036 0.00013 0.00022 0.00003 -0.00011 -0.00006 -0.00021 -0.00006 -0.00024 0.00004 -0.00015 0.00026 0.00082 0.00040 0.00096 0.00005 0.00006 0.00005 0.00023 0.00024 0.00023 0.00043 0.00051 0.00050 0.00058 0.00065 0.00072 -0.00015 0.00005 0.00007 -0.00017 -0.00003 0.00001 -0.00001 0.00004 0.00001 -0.00011 -0.00002 0.00007 -0.00003 -0.00008 -0.00009 0.00011 -0.00012 -0.00010 -0.00017 -0.00002 -0.00003 0.00001 0.00001 -0.00006 0.00001 -0.00004 -0.00002 0.00005 -0.00005 0.00002 0.00005 0.00003 0.00001 0.00009 0.00016 0.00002 0.00002 0.00017 0.00000 -0.00008 -0.00015 0.00010 -0.00013 0.00011 -0.00008 -0.00001 0.00011 0.00006 0.00000 0.00000 -0.00009 0.00015 -0.00011 -0.00004 0.00008 0.00000 -0.00002 0.00008 -0.00022 0.00009 -0.00002 0.00006 -0.00001 0.00000 0.00012 -0.00023 0.00005 0.00012 0.00001 -0.00007 0.00004 -0.00001 -0.00002 -0.00008 0.00010 0.00001 0.00006 0.00005 -0.00012 0.00001 -0.00001 0.00007 -0.00001 -0.00006 -0.00017 0.00014 0.00002 -0.00003 -0.00005 0.00003 -0.00011 -0.00003 0.00013 -0.00033 0.00000 0.00033 -0.00002 -0.00011 0.00013 -0.00036 0.00024 -0.00028 -0.00002 0.00036 0.00007 0.00001 -0.00016 0.00021 0.00012 -0.00018 0.00006 0.00005 -0.00002 -0.00002 -0.00018 -0.00026 -0.00038 0.00037 0.00048 0.00044 -0.00009 -0.00081 0.00006 -0.00026 0.00066 -0.00096 0.00016 0.00009 0.00007 0.00029 0.00030 -0.00006 0.00017 0.00018 0.00042 -0.00030 0.00057 -0.00014 0.00017 0.00011 -0.00002 -0.00008 0.00045 0.00060 0.00050 -0.00029 -0.00014 -0.00024 0.00018 -0.00042 0.00086 0.00027 -0.00045 -0.00007 -0.00001 0.00032 -0.00021 -0.00057 0.00107 0.00072 -0.00014 -0.00032 -0.00035 -0.00009 -0.00027 -0.00031 -0.00003 -0.00021 -0.00025 -0.00055 0.00022 -0.00049 0.00028 -0.00034 0.00043 0.00001 0.00008 0.00006 0.00014 0.00068 -0.00099 0.00062 -0.00104 -0.00033 -0.00040 -0.00033 -0.00041 -0.00042 -0.00049 -0.00050 -0.00037 0.00009 0.00022 0.00037 -0.00006 0.00023 -0.00020 -0.00004 -0.00017 0.00010 -0.00004 0.00011 0.00090 0.00053 0.00131 0.00056 0.00066 0.00060 0.00069 0.00079 0.00074 0.00060 0.00053 0.00067 0.00060 0.00093 0.00086 3.58890 3.60821 3.41157 3.47852 2.33777 2.63068 1.87978 2.40413 2.36923 2.63608 1.88254 2.36800 2.79430 2.71606 2.66044 2.71307 2.61820 1.97585 2.68564 2.50179 2.59128 1.92408 1.91863 2.98337 2.07869 2.97018 2.08920 2.59166 2.82350 2.84722 2.08673 2.09051 2.07266 2.88624 2.80269 2.59135 2.62540 2.86328 2.07408 2.88235 2.08459 2.08484 2.06054 1.61956 1.52147 1.91410 1.91589 1.64787 2.16899 2.36686 2.10703 2.14230 2.03066 1.96899 2.06786 2.12781 2.08621 1.93567 2.01310 1.90009 1.54616 1.99557 2.05157 2.09777 2.05172 1.88517 1.49350 1.94258 1.97078 2.31989 2.38466 1.57692 2.11411 2.08989 2.07865 2.01232 1.83126 1.87748 1.92547 1.93715 1.87246 2.20237 2.03362 2.04716 2.13810 2.12457 2.02029 2.15016 1.94880 2.18387 2.10888 1.99701 2.17728 2.08829 2.00063 2.19395 2.22611 2.02128 2.03537 1.93506 1.93812 1.90192 1.88269 1.88692 1.91844 1.94412 2.08165 2.25485 1.98932 2.11341 2.18043 2.13296 1.94556 2.20447 0.97433 2.69744 -1.23589 -0.77932 -2.90106 1.39224 0.01551 -3.05618 -0.00517 -3.13961 0.08152 -3.08748 0.03601 -3.08543 1.89455 -0.14179 -2.23224 -0.84426 -2.88061 1.31213 -2.94261 0.14239 -0.28245 2.80255 0.22973 -2.87636 -2.31907 0.85803 2.12101 -2.38713 -0.13282 -1.10955 0.66550 2.91981 -0.01705 3.10245 -3.07515 0.04435 3.13547 0.01931 -0.00645 3.12767 3.13343 -0.00019 -0.06335 3.08621 0.25035 -1.83454 2.47829 2.21448 0.12959 -1.84076 -2.02880 2.16950 0.19914 0.82024 -2.26099 2.94793 -0.13331 -1.39314 1.80881 0.03799 -3.09447 -3.13888 0.01184 0.26541 -2.90422 -2.84140 0.27216 0.37208 -2.77871 2.44215 -0.70864 -1.76796 1.36444 -2.85559 0.29147 0.30790 -2.82822 -0.56652 2.54661 2.56901 -0.60105 3.04650 -0.06237 -0.08938 3.08494 -0.02297 3.03992 -3.13735 -0.07446 1.76376 -0.32901 -2.44466 -1.41078 2.77964 0.66399 1.54527 -1.57515 -2.61234 0.55042 -0.53852 2.62424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000031 0.004296 0.001074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.469619e-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 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 19 21 21 22 23 23 24 24 24 25 13 17 25 26 15 20 35 19 20 27 41 27 13 15 16 14 19 30 22 26 26 39 40 14 28 15 29 18 20 18 31 32 33 21 22 23 25 24 34 27 36 37 38 1.8992 1.9094 1.8053 1.8408 1.2371 1.3921 0.9947 1.2722 1.2537 1.395 0.9962 1.2531 1.4787 1.4373 1.4079 1.4356 1.3856 1.0456 1.4213 1.3239 1.3713 1.0182 1.0153 1.5788 1.1 1.5718 1.1056 1.3714 1.4942 1.5067 1.1042 1.1062 1.0968 1.5273 1.483 1.3713 1.3893 1.5151 1.0976 1.5253 1.1032 1.1032 1.0905 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 13 25 20 27 13 13 15 14 14 19 22 26 26 39 1 1 1 9 9 14 10 10 10 13 13 15 3 3 9 9 9 18 1 1 1 18 18 31 16 16 17 5 5 10 4 4 6 19 19 22 11 11 21 21 21 24 23 23 23 27 27 36 2 2 22 2 2 11 7 7 8 1 2 4 7 9 9 9 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 17 26 35 41 15 16 16 19 30 30 26 39 40 40 9 14 28 14 28 28 13 15 29 15 29 29 9 14 14 18 20 20 18 31 32 31 32 32 17 33 33 10 21 21 6 16 16 22 23 23 21 25 25 24 34 34 27 36 37 36 37 37 22 38 38 11 12 12 8 24 24 92.7878 87.1786 109.6704 109.7664 94.4128 124.2736 135.6109 120.7292 122.7361 116.3548 112.8168 118.4749 121.9147 119.532 110.9008 115.3546 108.862 88.5894 114.334 117.5468 120.1932 117.548 108.025 85.5682 111.2947 112.9171 132.9243 136.6286 90.3517 121.1304 119.7467 119.0922 115.2967 104.9202 107.5684 110.3282 110.9897 107.2845 126.1827 116.5184 117.297 122.5142 121.7208 115.7531 123.1966 111.6606 125.1247 120.8363 114.4217 124.7412 119.6693 114.6278 125.6854 127.5477 115.8171 116.6105 110.8913 111.0324 108.9882 107.8712 108.0921 109.9148 111.3895 119.2791 129.1817 113.9731 121.0996 124.9258 122.207 111.4737 126.3079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 17 17 17 13 13 13 26 26 25 25 35 35 41 41 15 15 15 16 16 16 13 13 16 16 13 13 15 15 19 19 19 30 30 30 14 14 30 30 26 26 22 22 39 39 40 40 1 1 1 9 9 9 28 28 28 10 10 13 13 29 29 9 9 20 20 9 9 18 18 1 1 31 31 32 32 5 5 10 10 19 19 23 23 19 19 22 22 11 11 21 21 21 21 21 34 34 34 23 23 36 36 37 1 1 1 1 1 1 2 2 2 2 4 4 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 13 13 13 17 17 17 25 25 26 26 20 20 27 27 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 19 19 19 19 22 22 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 27 27 27 27 27 9 14 28 18 31 32 22 38 11 12 6 16 8 24 1 14 28 1 14 28 3 14 3 14 18 20 18 20 13 15 29 13 15 29 5 21 5 21 21 25 2 12 2 11 2 11 10 15 29 10 15 29 10 15 29 3 9 3 9 3 9 17 33 17 33 4 6 4 6 16 33 16 33 16 33 22 23 22 23 11 25 11 25 24 34 24 34 2 38 2 38 27 36 37 27 36 37 7 8 7 8 7 55.8355 154.5667 -70.7892 -44.673 -166.246 79.7443 0.8941 -175.0598 -0.2995 -179.8719 4.6328 -176.8443 2.0539 -176.7871 108.546 -8.1411 -127.9153 -48.3694 -165.0565 75.1693 -168.6234 8.1752 -16.2159 160.5827 13.1525 -164.8097 -132.8716 49.1663 121.4992 -136.8071 -7.6387 -63.5557 38.1381 167.3064 -0.9869 177.7815 -176.2424 2.526 179.6749 1.1102 -0.3694 179.184 179.5447 0.0213 -3.6909 176.7857 14.3522 -105.0932 142.0159 126.886 7.4407 -105.4502 -116.2395 124.3152 11.4242 47.028 -129.5581 168.9321 -7.654 -79.8016 103.6122 2.1763 -177.3047 -179.8484 0.6705 15.1681 -166.3431 -162.8357 15.6531 21.3373 -159.1852 139.9438 -40.5787 -101.2725 78.205 -163.5846 16.7214 17.6363 -162.0576 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 396.31369999999976 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74104 1.22735 0.97761 1.00813 1.07786 0.85984 1.79401 1.80304 1.79934 0.21163 0.21005 0.21062 0.64408 0.76107 0.71351 0.46731 0.67551 0.52340 0.74101 1.22741 0.97670 1.00796 1.09382 0.78000 1.80623 1.79767 1.79536 0.20907 0.20978 0.21030 0.80749 0.70553 0.67406 0.80668 0.41794 0.37965 1.13247 0.85919 0.97785 0.83182 1.21875 1.09096 1.09338 0.37593 0.35555 0.20161 1.13230 0.85940 0.95375 0.87383 1.18676 1.20943 1.08071 0.40551 0.41544 0.26883 1.13245 0.85924 0.97168 0.83803 1.30552 1.06627 1.03465 0.44053 0.21229 0.36304 1.13248 0.85920 0.97488 0.84086 1.12523 1.06176 1.21377 0.33910 0.24180 0.41921 1.13229 0.85944 0.95153 0.86842 1.06641 1.24163 1.16988 0.26480 0.47463 0.36631 1.13249 0.85919 0.97560 0.84279 1.23866 1.03894 1.11844 0.41530 0.33768 0.25247 1.15914 0.83084 0.83706 0.63462 1.06609 1.08428 0.99336 0.19020 0.24561 0.06714 1.15914 0.83113 0.82184 0.73041 0.93836 1.00249 1.17707 0.08210 0.17645 0.47085 1.15967 0.83035 0.87783 0.73932 0.93783 0.91942 1.10979 0.28158 -0.09968 0.25325 1.15899 0.83144 0.81666 0.70569 1.20722 0.97361 0.99280 0.51000 0.16845 0.19795 1.17432 0.81401 0.72322 0.76275 0.85462 0.89057 0.87137 0.13615 0.24268 0.05950 1.17430 0.81399 0.73203 0.61569 0.82541 0.95061 0.83973 0.02301 0.16254 0.04623 1.17441 0.81397 0.78473 0.23697 0.86801 0.80171 0.87385 0.12082 0.15783 0.11790 1.17420 0.81410 0.76649 0.22187 0.84970 0.85704 0.95241 0.00366 0.08390 -0.02176 1.17421 0.81420 0.71307 0.81184 0.83213 0.95314 0.91550 0.09315 0.25998 0.17131 1.17434 0.81413 0.74806 0.49339 0.87862 0.82049 0.91297 0.16474 0.20490 0.04059 1.17447 0.81391 0.79146 0.26347 0.88997 0.87895 0.75217 0.13717 0.07207 0.16431 1.17448 0.81390 0.80962 0.15071 0.84241 0.84257 0.82448 0.17368 0.10176 0.14192 1.17427 0.81380 0.75755 0.37123 0.92087 0.90583 0.81483 -0.02035 -0.21277 0.18252 1.17424 0.81381 0.75979 0.38760 0.84265 0.91820 0.88385 0.27335 -0.20981 -0.01828 1.17443 0.81395 0.75548 0.55230 0.89758 0.94154 0.74664 0.02357 0.14578 0.21089 1.17415 0.81413 0.72596 0.68324 0.89567 0.94938 0.88525 0.12067 0.20000 0.13215 1.17424 0.81402 0.74247 0.71498 0.88492 0.82655 0.96985 0.28727 0.10527 0.21037 1.17431 0.81411 0.77777 0.42503 0.84479 0.89366 0.87860 0.22064 0.06758 0.21791 1.17461 0.81401 0.81067 0.19938 0.80093 0.74331 0.91085 0.08522 0.15387 0.11948 0.51332 0.15048 0.51090 0.17613 0.49036 0.15636 0.50838 0.21603 0.50915 0.20586 0.51169 0.21899 0.51522 0.21778 0.47566 0.13208 0.50793 0.20885 0.50948 0.23239 0.50434 0.18590 0.48725 0.17432 0.49305 0.18096 0.47779 0.14330 -0.5310 4.5396 1.5101 4.8136 -148.3559 -160.4580 -164.3508 17.4162 -8.4699 -2.2547 9.3657 -2.7364 -6.6293 17.4162 -8.4699 -2.2547 89.6126 58.1669 -46.0387 11.3708 -79.3679 -2.4520 -34.6021 12.8336 -62.8298 26.6503 -10293.4082 -2287.7547 -1716.7430 85.2845 647.5025 95.6321 -174.3435 -17.8325 -65.6219 -2628.3350 -1958.9482 -695.2302 75.3243 -66.7998 -73.7779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.31369999999976 AuxInfo=1/0/N:23,24,18,17,25,21,22,16,27,14,19,15,13,20,26,12,11,10,9,7,8,5,3,4,6,1,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,17.2,21.1,22.1,23.1,25.1/rA:41SSO1OO1O1OO1NNN2NCCC3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1s9;s10s13;s3s9s14;s9;s1;s16s17;s5s10;s4s6s16;s19;s11s21;s21;s23;s2s22;s2s11s12;s7s8s24;s13;s14;s10;s17;s17;s18;s23;s4;s24;s24;s25;s12;s12;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.874500 0.000000 4.503103 7.429629 0.000000 5.394558 9.927740 3.069765 0.000000 4.947761 6.355917 4.809307 6.982866 0.000000 5.506484 10.227631 4.577616 2.328298 8.530220 0.000000 9.059590 6.577387 9.499847 12.136924 5.338462 13.502137 0.000000 8.074471 4.661553 9.265809 11.907672 5.627202 12.912321 2.319378 0.000000 2.792394 7.632868 2.453210 2.727757 4.912937 3.670627 9.948186 9.497966 0.000000 3.171178 5.148097 3.270490 5.651553 2.330910 6.796750 6.710567 6.259490 3.324810 0.000000 4.138277 2.668683 4.804326 7.426002 4.325073 8.044919 6.516700 5.335472 5.219995 2.669047 0.000000 4.711467 2.806562 5.724638 7.927607 6.603747 7.899756 8.600565 7.062532 6.015576 4.597357 2.389935 0.000000 1.899243 6.931270 3.367813 4.145097 4.018114 4.980169 8.928155 8.421642 1.478694 2.614062 4.678214 5.791304 0.000000 2.944082 6.454864 2.613015 4.437707 2.807657 5.751104 7.844614 7.565556 2.136375 1.435640 3.951692 5.527759 1.578765 0.000000 3.457992 7.126163 1.237112 3.102621 4.171443 4.496593 9.117798 8.813090 1.437318 2.572696 4.524529 5.607213 2.139971 1.571775 0.000000 3.233597 8.363410 3.297647 2.388710 6.300861 2.441313 11.256580 10.661987 1.407892 4.592251 6.117600 6.430910 2.552148 3.518184 2.634422 0.000000 1.909356 7.508978 5.161177 4.940044 6.567446 4.403929 10.939196 9.963142 2.989141 4.845073 5.862066 5.944175 2.757809 4.207834 4.194812 2.567213 0.000000 2.893829 8.315116 4.491634 3.636960 6.945586 2.903243 11.669259 10.855275 2.420613 5.162412 6.376702 6.402344 2.962738 4.268153 3.725577 1.371421 1.506676 0.000000 4.260918 5.191023 4.335473 6.784075 1.272189 8.104110 5.411959 5.233053 4.549331 1.385553 3.054491 5.339192 3.688972 2.452276 3.744435 5.878281 6.017471 6.445124 0.000000 4.707177 9.510412 3.528625 1.392094 7.320276 1.253741 12.368129 11.885540 2.510411 5.691444 7.188695 7.369435 3.889437 4.568793 3.328268 1.494160 3.909440 2.471021 6.957672 0.000000 5.071970 4.100063 5.353497 8.038378 2.448312 9.205939 4.401006 3.926341 5.792404 2.468045 2.511188 4.888424 4.949412 3.814620 4.939592 7.034804 6.942370 7.492307 1.527283 8.128931 0.000000 4.835507 2.649267 5.634878 8.319658 3.765135 9.150838 5.116436 3.962660 6.004055 2.915326 1.421269 3.605824 5.220147 4.343508 5.265040 7.063565 6.699568 7.342915 2.618014 8.198614 1.483031 0.000000 6.370472 4.873230 6.332906 9.059969 2.788699 10.398932 3.198439 3.304477 6.941184 3.653873 3.733989 6.053407 6.099126 4.867414 6.006633 8.243285 8.234178 8.768696 2.438191 9.282249 1.371273 2.529346 0.000000 7.601908 4.832501 7.576511 10.420498 4.291505 11.694965 2.414650 2.481976 8.331265 5.017543 4.429268 6.500974 7.515766 6.306639 7.359680 9.591975 9.494231 10.075133 3.906978 10.618314 2.590010 3.141649 1.515088 0.000000 5.701717 1.805290 6.973889 9.612579 4.891081 10.289731 4.893712 3.202649 7.232768 4.240502 2.365548 3.862268 6.370879 5.647166 6.592418 8.211267 7.542397 8.338725 3.861073 9.396952 2.556026 1.389291 3.146491 3.176062 0.000000 4.605605 1.840846 5.716002 8.175118 5.604881 8.468265 7.238490 5.714872 6.021515 3.888372 1.323905 1.371261 5.539937 5.064436 5.484735 6.701972 6.169465 6.764418 4.340324 7.762858 3.662896 2.287371 4.776719 5.190327 2.514086 0.000000 8.148677 5.190786 8.772879 11.484209 4.992962 12.684524 1.395010 1.253055 9.217335 5.916089 5.318687 7.291724 8.219642 7.181722 8.401401 10.464191 10.053454 10.811136 4.747188 11.604265 3.490638 3.914520 2.504050 1.525318 3.539879 5.930054 0.000000 2.483529 7.717293 4.225237 4.504299 4.240655 5.372981 9.197249 8.807123 2.176460 3.384422 5.581734 6.778355 1.099992 2.304076 2.999229 3.030790 2.987633 3.292775 4.197635 4.301742 5.536687 5.951371 6.575768 8.032159 7.047442 6.458499 8.607315 0.000000 3.820686 7.188326 3.141877 4.744919 2.310002 6.348994 7.620530 7.652835 2.799323 2.065332 4.730400 6.519945 2.232159 1.105567 2.246348 4.193132 4.989464 5.018875 2.494110 5.113295 4.007338 4.857394 4.812534 6.311002 6.157545 5.932864 7.145369 2.497569 0.000000 3.092513 4.352702 3.376126 5.887755 3.233196 6.765048 6.946048 6.203997 3.599821 1.045624 1.771970 3.560707 3.062536 2.185849 2.868729 4.680026 4.791796 5.137414 2.073496 5.770278 2.551812 2.444292 3.869328 5.037662 3.731692 2.921943 5.980578 3.989259 3.028778 0.000000 2.439394 7.384849 5.882156 5.732094 7.353671 4.834788 11.404558 10.227463 3.922887 5.503084 6.054779 5.732800 3.727618 5.069995 5.020472 3.367726 1.104224 2.155301 6.679477 4.568953 7.426198 6.973321 8.755210 9.915353 7.667732 6.123887 10.430936 4.037373 5.934179 5.269410 0.000000 2.478810 8.190440 5.885058 5.407300 6.782864 4.961233 11.176668 10.273257 3.527485 5.365538 6.609574 6.877346 3.074682 4.634335 4.818735 3.177575 1.106232 2.165150 6.401383 4.460686 7.404614 7.286853 8.631086 9.932620 8.098068 6.980559 10.378339 2.894366 5.232289 5.474351 1.780149 0.000000 3.880603 9.138362 5.278614 3.938890 8.035736 2.539544 12.749358 11.884104 3.388397 6.230767 7.304184 7.072185 4.049906 5.335318 4.657658 2.104028 2.233548 1.096796 7.529893 2.607879 8.551101 8.336715 9.839794 11.126290 9.292914 7.581608 11.869129 4.302643 6.066638 6.151842 2.493365 2.719121 0.000000 6.685501 5.930111 6.386838 8.979356 2.330496 10.502357 3.239806 3.963711 6.973957 3.864321 4.573560 6.946424 6.131723 4.843338 6.033905 8.338910 8.483974 8.952383 2.514231 9.329600 2.096644 3.482136 1.097556 2.233790 4.198493 5.715966 3.009265 6.476468 4.539845 4.334691 9.116975 8.791070 10.039280 0.000000 6.341137 10.725948 3.716454 0.994740 7.846948 2.417319 12.968944 12.781213 3.709938 6.543980 8.227022 8.618256 5.138201 5.368118 3.973113 3.254929 5.791138 4.404396 7.659340 1.964608 8.885369 9.158235 9.876479 11.208652 10.456183 8.941594 12.325219 5.486242 5.639556 6.743962 6.514665 6.262556 4.519534 9.785202 0.000000 7.559891 4.038717 7.555493 10.477651 4.889741 11.599137 3.283316 2.665422 8.400242 5.124045 3.960865 5.786152 7.664680 6.499970 7.418616 9.579757 9.440785 10.015904 4.240142 10.590428 2.769163 2.793122 2.170779 1.103196 2.603097 4.514964 2.139256 8.296922 6.679881 4.916605 9.760639 9.975651 11.028912 3.112117 11.245312 0.000000 8.441382 5.793163 7.918817 10.801470 4.702483 12.222759 2.471151 3.281842 8.894212 5.648098 5.254445 7.318593 8.173057 6.847769 7.818070 10.191991 10.307106 10.785167 4.499768 11.123395 3.369426 4.073814 2.144811 1.103195 4.213138 6.062259 2.142139 8.678801 6.740927 5.740275 10.783828 10.751233 11.838893 2.456462 11.539470 1.806429 0.000000 6.477425 2.524620 7.871225 10.502652 5.187890 11.251963 4.121270 2.183758 8.072259 4.976207 3.418757 4.907555 7.103327 6.368155 7.444082 9.101726 8.339617 9.212489 4.349649 10.323659 2.966159 2.243542 3.138591 2.835663 1.090458 3.580952 2.756848 7.672396 6.747489 4.624035 8.483043 8.800872 10.187135 4.144209 11.365362 2.395638 3.902482 0.000000 4.361782 3.740239 4.933904 7.027243 6.511939 6.964562 9.091427 7.730884 5.300803 4.337540 2.621583 1.018175 5.289953 5.065267 4.900589 5.629852 5.428705 5.685599 5.281651 6.465900 5.091175 4.005683 6.318502 6.930768 4.547615 2.061157 7.840809 6.329925 6.103803 3.313722 5.273811 6.432652 6.321634 7.111796 7.678560 6.293823 7.683660 5.627325 0.000000 5.387782 2.947725 6.659530 8.723804 7.549677 8.490759 9.213706 7.509318 6.861232 5.574473 3.300949 1.015290 6.638692 6.488455 6.547418 7.151892 6.474794 6.988606 6.285211 8.070104 5.746742 4.378006 6.861051 7.174808 4.367014 2.093607 7.863417 7.597301 7.493263 4.547301 6.103975 7.402649 7.562185 7.801957 9.386454 6.383979 8.014505 5.332098 1.756867 0.000000 9.500607 6.979053 10.288472 12.846617 5.983327 14.155328 0.996205 2.403166 10.569296 7.373293 7.152283 9.165646 9.463664 8.488057 9.829237 11.856739 11.364556 12.187951 6.088929 13.026693 5.109149 5.732462 4.015453 3.285794 5.358612 7.795557 1.969375 9.663859 8.260842 7.612922 11.799009 11.537148 13.263776 4.056524 13.705774 4.052428 3.444254 4.464552 9.710751 9.723830 0.000000 0.3011358 0.0803575 0.0714639 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= 299 299 299 299 299 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 19701 NPrTT= 100288 LenC2= 15399 LenP2D= 46334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.06D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 295 296 296 296 296 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2044.08257867406 -2043.49581030120 0.586768372865 -2044.38119354443 -0.885383243238 -2044.56428247055 -0.183088926116 -2044.68266664933 -0.118384178780 -2044.70669538531 -0.024028735982 -2044.71100789722 -0.004312511912 -2044.71150048292 -0.000492585697 -2044.71160143958 -0.000100956659 -2044.71160915872 -0.000007719142 -2044.71163180812 -0.000022649398 -2044.71163569748 -0.000003889359 -2044.71163344732 0.000002250161 -2044.71163664673 -0.000003199417 -2044.71163674934 -0.000000102603 -2044.71163675242 -0.000000003088 -2044.71163675314 -0.000000000717 -2044.71163675304 0.000000000098 -2044.71163675313 -0.000000000084 -2044.71163675 19 2.039571879256e+03 -1.047809425689e+04 3.562395469710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318188 IEndB= 318188 NGot= 939524096 MDV= 939321459 LenX= 939321459 LenY= 939222422 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. -2.08914353e-01 1.78602874e+00 5.94135481e-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 16 16 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034435031 0.002994447 0.015410494 -0.001065411 0.047261073 0.055385698 -0.006286809 0.008535659 -0.055276365 -0.009297134 -0.021701048 -0.016824248 -0.004818013 -0.054679677 0.008212457 -0.029282783 0.044978089 0.004141751 0.022938380 0.014993263 -0.015342217 -0.011974692 -0.016433279 0.036058251 -0.031770044 -0.006991359 0.028386193 -0.019953600 -0.016020022 0.001553342 -0.006464072 0.004481380 -0.021430121 -0.005883552 0.022407573 -0.010874864 0.005667666 -0.003127233 -0.000638166 0.031325736 -0.014071313 -0.021695612 0.036175444 -0.008156815 0.001521310 -0.018336703 0.018137206 0.004329970 -0.020030803 0.001951336 -0.001130502 0.004621910 0.006709852 0.030877736 0.002521952 0.038098227 -0.007037236 0.017082041 -0.019019229 0.003646437 0.000301386 -0.025425240 -0.003968253 0.013278171 -0.019295810 0.003082576 0.007456390 -0.003059298 -0.004682753 -0.008564203 0.000033784 -0.000238425 0.008832605 -0.026775855 0.015314482 -0.010969129 0.023280322 -0.037654789 -0.008377024 0.003131937 -0.022487989 -0.000999092 -0.001689304 0.005982771 0.009785275 -0.002675762 0.002650687 0.000704680 0.005118018 -0.002450099 0.002044271 0.003736780 0.004120987 -0.001664133 -0.004859686 0.006720581 -0.004572935 0.002922907 -0.003393289 -0.005094316 -0.006409100 0.001617742 -0.006206344 0.004140618 -0.009331125 0.001622165 0.006751404 -0.001938573 0.006146626 0.000934186 -0.004353577 0.001099369 -0.003186878 0.000715061 0.000897718 -0.006400558 -0.001958444 0.000085707 0.000764983 0.002227034 0.004588269 -0.001385577 0.010751085 0.055385698 0.017203217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2044.78310859055 -2044.78318986826 -0.000081277712 -2044.78318601625 0.000003852009 -2044.78346319284 -0.000277176591 -2044.78346663284 -0.000003440003 -2044.78346425323 0.000002379615 -2044.78346739378 -0.000003140554 -2044.78346753700 -0.000000143222 -2044.78346753915 -0.000000002145 -2044.78346753962 -0.000000000471 -2044.78346753957 0.000000000053 -2044.78346753960 -0.000000000028 -2044.78346754 12 2.037177496803e+03 -1.028305398527e+04 3.466251785148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318188 IEndB= 318188 NGot= 939524096 MDV= 939321459 LenX= 939321459 LenY= 939222422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 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 V V V V V V V V V V -88.133919 -88.096800 -18.826517 -18.819955 -18.783828 -18.775301 -18.768378 -18.732648 -14.060725 -14.049040 -14.020102 -14.015401 -10.056533 -10.052222 -10.020810 -10.020738 -10.003609 -9.985177 -9.980367 -9.964762 -9.962730 -9.956486 -9.943129 -9.937550 -9.936227 -9.932706 -9.927838 -7.735368 -7.697352 -5.757442 -5.753029 -5.746307 -5.720217 -5.717023 -5.705859 -1.033469 -1.027906 -0.979609 -0.952847 -0.947333 -0.946735 -0.920342 -0.917751 -0.855300 -0.844124 -0.777450 -0.761614 -0.745605 -0.742759 -0.710175 -0.670599 -0.658794 -0.649964 -0.618250 -0.600180 -0.572828 -0.569460 -0.563948 -0.556841 -0.534460 -0.518948 -0.500007 -0.493129 -0.478020 -0.467279 -0.462127 -0.453716 -0.448560 -0.434634 -0.432820 -0.428624 -0.421965 -0.417006 -0.413276 -0.404060 -0.402829 -0.399023 -0.393065 -0.392222 -0.383236 -0.372650 -0.366657 -0.357533 -0.354444 -0.350866 -0.349618 -0.345926 -0.342678 -0.335186 -0.319935 -0.314229 -0.303982 -0.290980 -0.289448 -0.279761 -0.268555 -0.258128 -0.254063 -0.246813 -0.242594 -0.235510 -0.221635 -0.213931 -0.210403 -0.209589 -0.194500 -0.103156 -0.088641 -0.062616 -0.052023 -0.047699 -0.035551 -0.018397 -0.006743 -0.005109 0.014301 0.021448 0.026742 0.034768 0.046173 0.060862 0.064137 0.079721 0.096521 0.099530 0.101900 0.107582 0.112843 0.120901 0.128311 0.131813 0.137233 0.140707 0.146078 0.152088 0.153587 0.159505 0.162481 0.178532 0.182603 0.188593 0.196226 0.199684 0.205694 0.216120 0.223246 0.226184 0.233909 0.243994 0.245476 0.250409 0.256825 0.260138 0.261217 0.266297 0.269274 0.281782 0.286027 0.288364 0.293153 0.304039 0.311744 0.314298 0.317111 0.325585 0.327051 0.330465 0.334860 0.341548 0.352617 0.354397 0.359240 0.368583 0.369126 0.374556 0.377957 0.386075 0.393864 0.398724 0.405733 0.408233 0.417789 0.422123 0.426440 0.431230 0.445040 0.448450 0.450196 0.455714 0.470820 0.473772 0.483106 0.487816 0.497562 0.504014 0.512791 0.518407 0.522169 0.533561 0.540999 0.553815 0.557405 0.563934 0.576520 0.585464 0.591664 0.598166 0.606956 0.608013 0.611665 0.628665 0.639134 0.644341 0.653659 0.665742 0.671759 0.687463 0.702593 0.714388 0.717266 0.730449 0.743795 0.752140 0.764929 0.765631 0.771524 0.786401 0.789346 0.799387 0.804644 0.809690 0.820824 0.826553 0.838448 0.849699 0.860598 0.864867 0.888389 0.906142 0.908433 0.910611 0.923656 0.925578 0.939341 0.959547 0.968710 0.983619 0.993111 0.998118 1.010285 1.021013 1.039924 1.049672 1.065368 1.079394 1.090972 1.104379 1.113621 1.131868 1.146495 1.163510 1.186072 1.191023 1.259035 1.266458 1.284431 1.294919 1.328857 1.346186 1.378856 1.437641 1.471402 1.562668 1.575261 1.598235 1.657412 1.668689 1.707728 1.715546 5.076429 5.096159 5.137727 5.157838 5.186031 5.246131 7.373519 7.395440 22.294511 22.316108 22.402930 22.431123 22.445315 22.500115 22.505082 22.558944 22.573789 22.579141 22.617974 22.621445 22.671675 22.675504 22.722333 31.431258 31.502264 31.522634 31.533723 41.433851 41.450265 41.502780 41.521232 41.531608 41.564229 191.616190 191.643467 121.095980 121.096273 29.116097 29.115771 29.117153 29.117174 29.116698 29.117694 22.043870 22.046549 22.043787 22.045556 15.958126 15.957052 15.956329 15.956828 15.956742 15.958007 15.955688 15.956523 15.955015 15.957173 15.955649 15.954057 15.953259 15.954895 15.954975 18.392113 18.393309 17.454236 17.459564 17.471081 17.454521 17.459307 17.474166 2.514938 2.502324 2.487479 2.856015 2.428729 2.838203 1.877480 2.043614 1.959659 2.090615 1.636553 1.581431 1.903642 2.062810 1.666049 1.841995 1.817122 1.786529 1.728626 1.768506 1.862779 1.767601 1.809381 1.590071 1.639458 1.570572 1.660816 1.533618 1.480833 1.466800 1.419684 1.670968 1.592307 1.631407 1.570872 1.762546 1.806510 1.747015 1.823254 1.557489 1.542999 1.735751 1.339852 1.482245 1.600388 1.663458 2.058433 1.887799 1.721443 2.076681 1.881600 1.678534 2.120123 1.743397 1.762647 1.739684 1.444989 2.388745 2.049667 2.111174 1.753942 2.116054 1.994927 2.368746 2.271805 1.915180 1.832933 2.120580 2.230146 1.930848 1.696467 1.862047 1.765188 2.168239 2.256885 1.997467 2.037305 2.040025 2.048226 2.219260 2.045906 2.151152 1.559458 1.609442 1.859468 1.886121 1.766309 1.645104 1.451271 1.685165 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74108 1.22730 0.97834 1.00802 1.07987 0.87095 1.79189 1.79852 1.80376 0.21240 0.21136 0.21029 0.60972 0.69450 0.76474 0.48023 0.60326 0.70707 0.74107 1.22730 0.97822 1.00723 1.09619 0.83605 1.79292 1.79676 1.80539 0.21128 0.21040 0.20962 0.63373 0.68658 0.78984 0.42842 0.48103 0.80334 1.13255 0.85912 0.98324 0.84103 1.27401 1.03626 1.06233 0.40763 0.34558 0.20769 1.13237 0.85935 0.95568 0.89175 1.19627 1.18196 1.06647 0.41258 0.42014 0.28626 1.13251 0.85921 0.97108 0.86071 1.30131 1.02779 1.05047 0.46698 0.22229 0.39663 1.13254 0.85915 0.97737 0.85544 1.07425 1.08978 1.20838 0.26283 0.34601 0.43157 1.13238 0.85936 0.95770 0.88221 1.15230 1.11458 1.17521 0.38726 0.34199 0.39424 1.13253 0.85917 0.97594 0.85332 1.14157 1.15149 1.08421 0.40962 0.36286 0.27565 1.15931 0.83083 0.83173 0.72796 0.98331 1.12280 0.95334 0.07621 0.37088 0.09902 1.15915 0.83107 0.82493 0.73498 0.93756 1.03188 1.15148 0.06778 0.18143 0.47770 1.15960 0.83052 0.86386 0.75545 1.04798 0.93665 0.98800 0.26907 0.00613 0.31934 1.15902 0.83143 0.81779 0.71523 1.00075 0.99116 1.17142 0.22672 0.19454 0.45410 1.17447 0.81403 0.72253 0.77259 0.81367 0.87666 0.85912 0.08082 0.26177 0.11620 1.17431 0.81403 0.73187 0.61998 0.83148 0.95683 0.82205 0.01993 0.13898 0.06033 1.17466 0.81392 0.79414 0.28782 0.84278 0.75130 0.85231 0.13524 0.15098 0.09376 1.17433 0.81414 0.76374 0.31522 0.82188 0.84642 0.92657 -0.06522 0.11753 0.01079 1.17430 0.81422 0.71227 0.82319 0.79405 0.95287 0.90795 0.09755 0.24830 0.18346 1.17440 0.81414 0.75212 0.50485 0.91690 0.78020 0.88942 0.13433 0.19556 0.04228 1.17453 0.81397 0.78912 0.26101 0.88726 0.86439 0.73596 0.09271 0.05189 0.17288 1.17462 0.81394 0.80873 0.20890 0.86932 0.76710 0.81184 0.14038 0.12111 0.14239 1.17437 0.81385 0.75190 0.48286 0.90853 0.87893 0.80860 -0.02321 -0.14995 0.19956 1.17438 0.81390 0.75810 0.40665 0.83648 0.89623 0.84453 -0.04868 -0.20346 0.14138 1.17444 0.81397 0.75242 0.57742 0.86957 0.95501 0.74894 -0.03131 0.15926 0.20890 1.17418 0.81416 0.72427 0.70994 0.86916 0.96029 0.88306 0.09637 0.20853 0.13681 1.17439 0.81397 0.73997 0.78993 0.95934 0.78812 0.85710 0.26922 0.09717 0.26871 1.17447 0.81420 0.77121 0.45101 0.83703 0.87672 0.82023 0.13776 0.09696 0.22301 1.17473 0.81394 0.81381 0.24073 0.77549 0.76743 0.86397 0.13375 0.07726 0.11426 0.51250 0.16395 0.50159 0.19195 0.45880 0.14701 0.50484 0.22797 0.50335 0.21266 0.50585 0.22499 0.50611 0.20727 0.47109 0.13862 0.50515 0.23190 0.50617 0.23630 0.49553 0.15820 0.48441 0.17200 0.48999 0.17629 0.47208 0.14588 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 S S O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.206684 0.264632 -0.149456 -0.402820 -0.288979 -0.237322 -0.397226 -0.246363 -0.155374 -0.397950 -0.176608 -0.562166 -0.491857 -0.169805 0.103106 0.274592 -0.708146 -0.204197 0.156269 0.141671 0.154571 0.380496 -0.228608 -0.576777 -0.757912 -0.202621 0.224629 0.323553 0.306460 0.394184 0.267182 0.283988 0.269165 0.286621 0.390290 0.262953 0.257524 0.346267 0.343598 0.333715 0.382037 0.00000 1.01940228e-01 1.37473217e+00 9.94722317e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2591 3.4942 2.5283 4.3208 -158.4115 -154.2198 -170.0088 0.3080 -12.0071 -0.3359 2.4686 6.6602 -9.1287 0.3080 -12.0071 -0.3359 142.1148 31.2486 -44.7980 -25.8643 -164.5642 -15.5912 -64.4831 -41.4699 2.3634 -37.9381 -13888.1278 -2534.9748 -1468.5452 -401.1000 142.4761 -229.5731 -282.5686 -43.6226 -275.7907 -2770.2491 -2285.6954 -735.8798 -115.6100 66.2300 -94.7605 0 -2044.7834675 6.828E-9 4.867E-5 1.8353112,4.9516895,-6.7870007,0.2289722,-8.9269532,-0.2497112 C01 [X(C15H14N4O6S2)] 0.1019402 1.3747322 0.9947223 @ 0.000022497 -0.000043483 -0.000031141 -0.000069721 0.000037224 -0.000004786 0.000006216 0.000036851 0.000036470 -0.000019893 -0.000036177 0.000022013 -0.000050463 -0.000059631 -0.000042153 -0.000060782 -0.000038149 0.000038258 -0.000031065 0.000077978 0.000010648 0.000008426 0.000045625 0.000089726 -0.000001212 0.000022692 -0.000023270 0.000095085 0.000041114 0.000022103 0.000040456 -0.000085447 -0.000003281 0.000000000 -0.000021479 0.000073578 -0.000022575 0.000008038 0.000035287 -0.000069620 0.000062172 0.000013198 -0.000040716 -0.000111788 -0.000051554 -0.000020445 -0.000054021 -0.000011915 0.000014953 -0.000007905 -0.000000389 0.000022392 0.000022190 0.000022095 -0.000029020 0.000089123 0.000072228 0.000124454 0.000115173 -0.000092597 -0.000037610 -0.000029636 -0.000021583 -0.000014464 0.000145464 -0.000033937 -0.000005153 -0.000101524 0.000011155 0.000096634 0.000152450 0.000008575 0.000003013 -0.000058488 0.000078715 0.000073120 -0.000025962 -0.000006549 -0.000010153 -0.000114820 -0.000092167 0.000004956 -0.000010812 -0.000000323 0.000022619 0.000016408 -0.000008817 0.000019356 -0.000071244 -0.000024339 -0.000014389 0.000020638 0.000003170 -0.000008349 -0.000009799 0.000015219 -0.000008693 -0.000008929 0.000011534 -0.000022526 0.000002958 0.000013638 -0.000001673 -0.000001118 0.000005659 0.000035586 -0.000053321 0.000023291 -0.000040092 -0.000023075 -0.000062514 -0.000017571 0.000059655 -0.000056525 -0.000001492 0.000008205 -0.000010406 0.000009869 0.000012757 -0.000017844 -0.000001958 -0.000009908 -0.000010466 396.31369999999976 AuxInfo=1/0/N:23,24,18,17,25,21,22,16,27,14,19,15,13,20,26,12,11,10,9,7,8,5,3,4,6,1,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,17.2,21.1,22.1,23.1,25.1/rA:41SSO1OO1O1OO1NNN2NCCC3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1s9;s10s13;s3s9s14;s9;s1;s16s17;s5s10;s4s6s16;s19;s11s21;s21;s23;s2s22;s2s11s12;s7s8s24;s13;s14;s10;s17;s17;s18;s23;s4;s24;s24;s25;s12;s12;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000178967 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H14N4O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.31369999999976 0 1 AuxInfo=1/0/N:23,24,18,17,25,21,22,16,27,14,19,15,13,20,26,12,11,10,9,7,8,5,3,4,6,1,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,17.2,21.1,22.1,23.1,25.1/rA:41SSO1OO1O1OO1NNN2NCCC3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1s9;s10s13;s3s9s14;s9;s1;s16s17;s5s10;s4s6s16;s19;s11s21;s21;s23;s2s22;s2s11s12;s7s8s24;s13;s14;s10;s17;s17;s18;s23;s4;s24;s24;s25;s12;s12;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15961.inp" -scrdir="/scratch/" chk=000178967-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 000178967 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 32 32 16 16 16 16 16 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000173 0.000063 0.088701 0.027011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.346078e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2734.8412894247 314 728 314 106 106 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 41 41 41 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 0 396.31369999999976 AuxInfo=1/0/N:23,24,18,17,25,21,22,16,27,14,19,15,13,20,26,12,11,10,9,7,8,5,3,4,6,1,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,17.2,21.1,22.1,23.1,25.1/rA:41SSO1OO1O1OO1NNN2NCCC3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1s9;s10s13;s3s9s14;s9;s1;s16s17;s5s10;s4s6s16;s19;s11s21;s21;s23;s2s22;s2s11s12;s7s8s24;s13;s14;s10;s17;s17;s18;s23;s4;s24;s24;s25;s12;s12;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.874500 0.000000 4.503103 7.429629 0.000000 5.394558 9.927740 3.069764 0.000000 4.947762 6.355917 4.809307 6.982866 0.000000 5.506484 10.227631 4.577615 2.328298 8.530219 0.000000 9.059591 6.577387 9.499847 12.136925 5.338463 13.502137 0.000000 8.074471 4.661553 9.265809 11.907671 5.627202 12.912320 2.319379 0.000000 2.792394 7.632868 2.453210 2.727756 4.912937 3.670626 9.948187 9.497966 0.000000 3.171178 5.148096 3.270491 5.651553 2.330910 6.796750 6.710567 6.259489 3.324810 0.000000 4.138277 2.668683 4.804325 7.426001 4.325072 8.044918 6.516701 5.335472 5.219995 2.669046 0.000000 4.711467 2.806563 5.724637 7.927606 6.603747 7.899755 8.600566 7.062532 6.015576 4.597356 2.389935 0.000000 1.899243 6.931269 3.367812 4.145097 4.018113 4.980169 8.928156 8.421642 1.478695 2.614062 4.678214 5.791304 0.000000 2.944082 6.454863 2.613015 4.437707 2.807657 5.751104 7.844615 7.565555 2.136375 1.435640 3.951692 5.527758 1.578765 0.000000 3.457992 7.126162 1.237111 3.102620 4.171443 4.496593 9.117798 8.813090 1.437317 2.572697 4.524528 5.607213 2.139971 1.571775 0.000000 3.233597 8.363410 3.297647 2.388710 6.300861 2.441312 11.256581 10.661987 1.407892 4.592252 6.117600 6.430910 2.552148 3.518184 2.634422 0.000000 1.909355 7.508978 5.161177 4.940044 6.567446 4.403929 10.939196 9.963142 2.989141 4.845073 5.862065 5.944175 2.757809 4.207834 4.194812 2.567213 0.000000 2.893828 8.315116 4.491633 3.636960 6.945586 2.903242 11.669259 10.855274 2.420613 5.162412 6.376702 6.402343 2.962738 4.268153 3.725577 1.371421 1.506677 0.000000 4.260919 5.191023 4.335473 6.784075 1.272189 8.104110 5.411960 5.233053 4.549331 1.385553 3.054491 5.339192 3.688972 2.452276 3.744435 5.878281 6.017471 6.445124 0.000000 4.707177 9.510412 3.528624 1.392094 7.320276 1.253741 12.368129 11.885539 2.510410 5.691444 7.188694 7.369434 3.889437 4.568793 3.328268 1.494160 3.909440 2.471021 6.957672 0.000000 5.071970 4.100063 5.353497 8.038377 2.448311 9.205938 4.401007 3.926341 5.792403 2.468044 2.511187 4.888424 4.949412 3.814620 4.939592 7.034804 6.942369 7.492307 1.527282 8.128931 0.000000 4.835508 2.649267 5.634878 8.319657 3.765134 9.150838 5.116436 3.962660 6.004055 2.915325 1.421269 3.605825 5.220147 4.343508 5.265040 7.063566 6.699568 7.342915 2.618014 8.198613 1.483031 0.000000 6.370472 4.873229 6.332906 9.059968 2.788699 10.398932 3.198439 3.304476 6.941184 3.653873 3.733989 6.053407 6.099126 4.867414 6.006633 8.243285 8.234177 8.768696 2.438191 9.282248 1.371273 2.529345 0.000000 7.601908 4.832500 7.576511 10.420497 4.291505 11.694965 2.414651 2.481975 8.331265 5.017542 4.429267 6.500974 7.515765 6.306638 7.359679 9.591975 9.494231 10.075132 3.906978 10.618313 2.590010 3.141648 1.515088 0.000000 5.701717 1.805290 6.973889 9.612578 4.891080 10.289730 4.893712 3.202648 7.232768 4.240501 2.365549 3.862268 6.370878 5.647165 6.592418 8.211267 7.542397 8.338725 3.861073 9.396951 2.556026 1.389291 3.146491 3.176061 0.000000 4.605606 1.840845 5.716003 8.175119 5.604881 8.468266 7.238490 5.714872 6.021516 3.888372 1.323906 1.371262 5.539937 5.064436 5.484736 6.701972 6.169465 6.764418 4.340324 7.762858 3.662896 2.287371 4.776719 5.190326 2.514086 0.000000 8.148678 5.190785 8.772879 11.484209 4.992962 12.684524 1.395010 1.253054 9.217335 5.916089 5.318687 7.291725 8.219642 7.181722 8.401401 10.464191 10.053454 10.811135 4.747188 11.604265 3.490638 3.914520 2.504050 1.525318 3.539879 5.930053 0.000000 2.483529 7.717293 4.225236 4.504299 4.240654 5.372980 9.197249 8.807123 2.176460 3.384422 5.581733 6.778355 1.099992 2.304076 2.999229 3.030790 2.987633 3.292775 4.197635 4.301742 5.536687 5.951371 6.575768 8.032158 7.047442 6.458500 8.607316 0.000000 3.820686 7.188325 3.141877 4.744918 2.310002 6.348993 7.620530 7.652834 2.799323 2.065332 4.730399 6.519945 2.232159 1.105567 2.246347 4.193132 4.989464 5.018874 2.494110 5.113295 4.007338 4.857394 4.812534 6.311001 6.157545 5.932864 7.145369 2.497570 0.000000 3.092514 4.352702 3.376126 5.887755 3.233195 6.765048 6.946048 6.203997 3.599821 1.045624 1.771969 3.560707 3.062536 2.185848 2.868729 4.680027 4.791796 5.137414 2.073496 5.770278 2.551811 2.444292 3.869328 5.037661 3.731692 2.921944 5.980577 3.989259 3.028777 0.000000 2.439394 7.384849 5.882156 5.732094 7.353672 4.834787 11.404559 10.227463 3.922887 5.503084 6.054779 5.732800 3.727618 5.069996 5.020472 3.367726 1.104225 2.155301 6.679478 4.568953 7.426198 6.973321 8.755210 9.915353 7.667733 6.123888 10.430936 4.037374 5.934179 5.269411 0.000000 2.478809 8.190440 5.885057 5.407300 6.782864 4.961233 11.176669 10.273257 3.527486 5.365538 6.609574 6.877347 3.074682 4.634335 4.818735 3.177575 1.106232 2.165150 6.401384 4.460686 7.404614 7.286854 8.631087 9.932620 8.098069 6.980560 10.378339 2.894366 5.232289 5.474352 1.780150 0.000000 3.880602 9.138362 5.278613 3.938889 8.035735 2.539544 12.749358 11.884103 3.388396 6.230766 7.304183 7.072185 4.049906 5.335317 4.657658 2.104028 2.233548 1.096795 7.529893 2.607879 8.551100 8.336715 9.839793 11.126289 9.292913 7.581608 11.869129 4.302643 6.066637 6.151842 2.493365 2.719121 0.000000 6.685501 5.930110 6.386837 8.979356 2.330496 10.502357 3.239806 3.963711 6.973957 3.864321 4.573559 6.946424 6.131723 4.843337 6.033905 8.338910 8.483973 8.952383 2.514231 9.329600 2.096644 3.482135 1.097556 2.233790 4.198493 5.715966 3.009265 6.476468 4.539845 4.334690 9.116975 8.791070 10.039279 0.000000 6.341137 10.725948 3.716453 0.994740 7.846947 2.417319 12.968944 12.781212 3.709937 6.543980 8.227021 8.618255 5.138201 5.368118 3.973112 3.254929 5.791138 4.404396 7.659339 1.964608 8.885369 9.158235 9.876479 11.208651 10.456182 8.941595 12.325219 5.486242 5.639556 6.743962 6.514665 6.262556 4.519533 9.785202 0.000000 7.559892 4.038717 7.555494 10.477651 4.889741 11.599137 3.283316 2.665421 8.400243 5.124045 3.960865 5.786153 7.664680 6.499970 7.418617 9.579757 9.440786 10.015904 4.240143 10.590428 2.769163 2.793122 2.170779 1.103195 2.603097 4.514965 2.139255 8.296923 6.679881 4.916605 9.760639 9.975652 11.028912 3.112117 11.245312 0.000000 8.441383 5.793163 7.918817 10.801470 4.702484 12.222759 2.471151 3.281842 8.894213 5.648098 5.254445 7.318593 8.173057 6.847769 7.818070 10.191992 10.307107 10.785167 4.499768 11.123395 3.369426 4.073814 2.144811 1.103196 4.213138 6.062259 2.142139 8.678801 6.740928 5.740275 10.783828 10.751234 11.838893 2.456462 11.539470 1.806429 0.000000 6.477425 2.524619 7.871225 10.502652 5.187890 11.251962 4.121271 2.183758 8.072259 4.976207 3.418757 4.907555 7.103327 6.368154 7.444082 9.101727 8.339617 9.212488 4.349649 10.323659 2.966159 2.243542 3.138591 2.835663 1.090458 3.580951 2.756848 7.672396 6.747489 4.624035 8.483043 8.800873 10.187134 4.144209 11.365362 2.395638 3.902482 0.000000 4.361783 3.740239 4.933905 7.027242 6.511939 6.964562 9.091428 7.730884 5.300803 4.337540 2.621583 1.018175 5.289954 5.065267 4.900589 5.629853 5.428706 5.685599 5.281651 6.465900 5.091175 4.005683 6.318502 6.930767 4.547615 2.061157 7.840809 6.329926 6.103803 3.313722 5.273812 6.432653 6.321634 7.111796 7.678560 6.293824 7.683660 5.627325 0.000000 5.387782 2.947725 6.659530 8.723804 7.549677 8.490759 9.213706 7.509318 6.861233 5.574473 3.300949 1.015290 6.638692 6.488455 6.547418 7.151893 6.474794 6.988605 6.285211 8.070104 5.746742 4.378006 6.861051 7.174807 4.367015 2.093607 7.863417 7.597301 7.493263 4.547301 6.103976 7.402650 7.562185 7.801957 9.386454 6.383980 8.014505 5.332098 1.756867 0.000000 9.500608 6.979053 10.288472 12.846617 5.983327 14.155327 0.996204 2.403166 10.569297 7.373293 7.152284 9.165646 9.463664 8.488057 9.829237 11.856739 11.364556 12.187951 6.088930 13.026693 5.109149 5.732462 4.015453 3.285795 5.358612 7.795556 1.969375 9.663859 8.260843 7.612922 11.799009 11.537149 13.263776 4.056525 13.705774 4.052427 3.444254 4.464552 9.710751 9.723830 0.000000 C15H14N4O6S2 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 0 396.31369999999976 AuxInfo=1/0/N:23,24,18,17,25,21,22,16,27,14,19,15,13,20,26,12,11,10,9,7,8,5,3,4,6,1,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,17.2,21.1,22.1,23.1,25.1/rA:41SSO1OO1O1OO1NNN2NCCC3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1s9;s10s13;s3s9s14;s9;s1;s16s17;s5s10;s4s6s16;s19;s11s21;s21;s23;s2s22;s2s11s12;s7s8s24;s13;s14;s10;s17;s17;s18;s23;s4;s24;s24;s25;s12;s12;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3011358 0.0803575 0.0714639 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= 19701 NPrTT= 100288 LenC2= 15399 LenP2D= 46334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.06D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 295 295 296 296 296 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2044.17405110033 -2043.08655365344 1.087497446884 -2043.97858291448 -0.892029261039 -2043.48031311264 0.498269801846 -2044.76969953656 -1.289386423925 -2044.76493013470 0.004769401862 -2044.78099164841 -0.016061513713 -2044.78295149204 -0.001959843628 -2044.78324414266 -0.000292650623 -2044.78327296486 -0.000028822193 -2044.78328891486 -0.000015950004 -2044.78329635246 -0.000007437598 -2044.78330145613 -0.000005103672 -2044.78341873943 -0.000117283294 -2044.78342220499 -0.000003465562 -2044.78341956935 0.000002635633 -2044.78342309519 -0.000003525837 -2044.78342322576 -0.000000130573 -2044.78342323295 -0.000000007182 -2044.78342323331 -0.000000000365 -2044.78342323339 -0.000000000076 -2044.78342323330 0.000000000091 -2044.78342323 22 2.037177658004e+03 -1.028305432978e+04 3.466251959114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318700 IEndB= 318700 NGot= 939524096 MDV= 939320947 LenX= 939320947 LenY= 939221910 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 5.72D+02 8.95D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 2.37D+02 2.95D+00. 123 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 9.70D-01 9.32D-02. 123 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.14D-03 3.25D-03. 114 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 4.12D-07 4.77D-05. 28 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 3.08D-11 4.67D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 5.63D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 637 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.704 -34.835 259.054 16.351 18.565 174.834 536.283 -75.283 567.995 37.915 71.697 353.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6363S 2017-09-12T18:48:11.000+02:00 -88.13392 -88.09678 -18.82652 -18.81996 -18.78383 -18.77530 -18.76838 -18.73265 -14.06073 -14.04903 -14.02011 -14.01540 -10.05653 -10.05222 -10.02082 -10.02074 -10.00362 -9.98517 -9.98037 -9.96476 -9.96272 -9.95648 -9.94313 -9.93755 -9.93622 -9.93271 -9.92784 -7.73537 -7.69733 -5.75744 -5.75303 -5.74631 -5.72020 -5.71700 -5.70584 -1.03347 -1.02791 -0.97961 -0.95285 -0.94734 -0.94674 -0.92034 -0.91775 -0.85530 -0.84413 -0.77745 -0.76161 -0.74560 -0.74276 -0.71018 -0.67060 -0.65879 -0.64996 -0.61825 -0.60018 -0.57283 -0.56946 -0.56395 -0.55684 -0.53446 -0.51895 -0.50001 -0.49313 -0.47802 -0.46728 -0.46213 -0.45372 -0.44856 -0.43463 -0.43282 -0.42862 -0.42197 -0.41701 -0.41328 -0.40406 -0.40283 -0.39902 -0.39306 -0.39222 -0.38323 -0.37265 -0.36666 -0.35753 -0.35445 -0.35087 -0.34962 -0.34593 -0.34268 -0.33519 -0.31993 -0.31423 -0.30398 -0.29098 -0.28945 -0.27976 -0.26856 -0.25813 -0.25406 -0.24681 -0.24260 -0.23551 -0.22163 -0.21393 -0.21041 -0.20958 -0.19450 -0.10315 -0.08864 -0.06262 -0.05203 -0.04770 -0.03555 -0.01839 -0.00674 -0.00511 0.01431 0.02145 0.02674 0.03477 0.04617 0.06087 0.06414 0.07973 0.09653 0.09953 0.10190 0.10759 0.11284 0.12090 0.12831 0.13182 0.13723 0.14071 0.14609 0.15210 0.15358 0.15950 0.16248 0.17853 0.18263 0.18860 0.19623 0.19969 0.20567 0.21611 0.22326 0.22619 0.23389 0.24398 0.24548 0.25041 0.25682 0.26014 0.26126 0.26631 0.26928 0.28179 0.28606 0.28837 0.29316 0.30402 0.31176 0.31428 0.31713 0.32560 0.32707 0.33048 0.33487 0.34155 0.35262 0.35440 0.35925 0.36858 0.36914 0.37455 0.37796 0.38608 0.39386 0.39873 0.40573 0.40826 0.41781 0.42215 0.42644 0.43119 0.44501 0.44847 0.45020 0.45572 0.47083 0.47379 0.48311 0.48782 0.49759 0.50401 0.51280 0.51844 0.52217 0.53356 0.54100 0.55380 0.55739 0.56393 0.57652 0.58546 0.59167 0.59817 0.60696 0.60802 0.61167 0.62867 0.63914 0.64434 0.65368 0.66575 0.67175 0.68748 0.70259 0.71439 0.71727 0.73044 0.74379 0.75213 0.76493 0.76562 0.77151 0.78641 0.78935 0.79937 0.80463 0.80970 0.82080 0.82653 0.83844 0.84966 0.86058 0.86486 0.88838 0.90614 0.90843 0.91059 0.92368 0.92556 0.93933 0.95954 0.96869 0.98363 0.99312 0.99812 1.01026 1.02101 1.03993 1.04967 1.06537 1.07940 1.09097 1.10437 1.11364 1.13186 1.14650 1.16351 1.18610 1.19105 1.25903 1.26646 1.28440 1.29493 1.32886 1.34619 1.37887 1.43766 1.47141 1.56265 1.57525 1.59824 1.65743 1.66868 1.70772 1.71554 5.07640 5.09617 5.13775 5.15785 5.18601 5.24614 7.37352 7.39544 22.29451 22.31611 22.40293 22.43112 22.44531 22.50012 22.50508 22.55894 22.57379 22.57915 22.61797 22.62144 22.67168 22.67551 22.72233 31.43126 31.50226 31.52263 31.53373 41.43385 41.45026 41.50278 41.52123 41.53160 41.56423 191.61620 191.64347 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 S S O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.206577 0.264604 -0.149438 -0.402868 -0.288953 -0.237321 -0.397227 -0.246335 -0.155389 -0.397999 -0.176744 -0.562160 -0.491693 -0.169614 0.103082 0.274593 -0.708133 -0.204109 0.156142 0.141631 0.154633 0.380719 -0.228624 -0.576860 -0.758105 -0.202585 0.224604 0.323524 0.306407 0.394217 0.267158 0.283967 0.269143 0.286651 0.390298 0.262973 0.257561 0.346326 0.343597 0.333713 0.382039 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S O O O O O O N N N N C C C C C C C C C C C C C C C 0.206577 0.264604 -0.149438 -0.012570 -0.288953 -0.237321 -0.015188 -0.246335 -0.155389 -0.003782 -0.176744 0.115150 -0.168169 0.136793 0.103082 0.274593 -0.157008 0.065034 0.156142 0.141631 0.154633 0.380719 0.058027 -0.056327 -0.411779 -0.202585 0.224604 0.00000 1.54203020e-01 1.61649683e+00 5.01578963e-01 3.29704321e+02 -3.48352743e+01 2.59053703e+02 1.63512914e+01 1.85647511e+01 1.74833939e+02 -7.8042 -2.6385 -0.0016 -0.0011 0.0008 2.9463 8.5430 23.4512 25.4569 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.4039 23.4352 25.4476 34.8150 52.8007 61.8325 65.6913 70.3473 75.7442 90.6056 98.6845 115.7938 133.1991 139.7548 159.9945 176.0163 210.4641 218.1889 238.6872 253.0373 265.4534 273.4016 289.7316 313.2308 338.7257 349.9993 375.4868 387.2361 407.9176 428.5847 436.3455 437.7466 462.0681 469.8191 517.2736 535.8318 540.7137 546.5243 568.0802 576.8197 579.7762 609.2926 614.3119 619.8414 642.3995 650.5858 658.7265 684.2291 710.6531 719.6191 726.5467 746.7167 755.0007 780.1843 808.0506 813.9343 828.5256 838.1648 875.8084 883.0100 912.7658 930.1989 931.3930 950.8342 962.0265 986.2042 1009.6973 1037.1986 1041.9838 1056.5659 1075.8503 1101.1997 1114.7929 1146.4370 1166.0440 1173.0823 1187.2278 1207.4724 1223.0610 1232.2313 1235.9260 1244.4011 1263.4225 1280.1903 1286.3118 1288.0247 1309.3029 1317.5220 1326.0280 1352.6554 1420.0004 1424.7011 1448.9545 1500.5189 1530.2284 1578.7840 1594.5302 1628.0194 1630.4732 1643.7003 1646.4324 1652.2406 1737.4097 3001.2086 3019.1063 3029.8902 3068.2855 3079.8954 3091.1272 3114.2445 3132.3529 3139.3338 3190.4083 3508.3564 3532.7985 3554.9355 3704.2004 7.5155 9.7928 9.4455 7.5777 9.2224 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