Gaussian 09 GINC-KIMIK2034 CBGUSER 000201227 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.28319999999974 0 1 AuxInfo=1/0/N:25,20,18,19,22,23,21,17,9,10,12,13,8,16,24,11,14,15,7,6,4,5,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,25.3/rA:45S3OO1NNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;s4;s4;s4;s5s8;s2s9;s2s10;s6s11;s5s6s7;s14;s5;s16;s16;s17;s7s20;s18;s19;s1s22s23;s1;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29577.inp" -scrdir="/scratch/" chk=000201227.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201227 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 25 25 25 3 24 25 12 13 8 9 10 11 15 17 14 15 15 21 11 26 27 12 28 29 13 30 31 14 32 33 34 35 16 18 19 20 36 22 37 23 38 21 39 40 24 41 24 42 43 44 45 1.4878 1.7882 1.8177 1.4421 1.4409 1.5045 1.4988 1.5022 1.411 1.4724 1.3913 1.4014 1.3514 1.3836 1.3245 1.4857 1.1142 1.1217 1.5374 1.1099 1.1128 1.5374 1.1109 1.1113 1.408 1.1046 1.1041 1.1042 1.1044 1.4667 1.4061 1.4053 1.3715 1.0934 1.3974 1.0923 1.3974 1.0944 1.4414 1.0883 1.1004 1.3935 1.0966 1.3942 1.0889 1.0945 1.0906 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 24 12 8 8 9 11 11 15 14 15 4 4 4 11 11 26 4 4 4 12 12 28 4 4 4 13 13 30 5 5 8 2 2 2 9 9 32 2 2 2 10 10 34 6 6 11 5 5 6 14 14 18 5 5 20 16 16 22 16 16 23 17 17 21 7 7 20 18 18 24 19 19 24 1 1 22 1 1 1 43 43 44 1 1 1 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 24 25 25 13 9 10 10 15 17 17 15 21 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 8 14 14 9 32 33 32 33 33 10 34 35 34 35 35 11 16 16 6 7 7 18 19 19 20 36 36 22 37 37 23 38 38 21 39 39 20 40 40 24 41 41 24 42 42 22 23 23 43 44 45 44 45 45 107.0404 106.7099 97.9415 112.1129 112.2597 109.4397 110.116 106.9104 132.4061 120.6831 107.1227 117.9598 111.8986 113.1286 106.4018 110.5982 108.1725 106.272 108.7483 113.0958 108.2361 109.762 109.216 107.711 108.665 108.4492 113.0168 109.6795 109.5748 107.4122 123.8994 105.4434 130.6164 110.6129 109.0758 102.4579 111.7389 112.2197 110.3266 110.4085 102.5197 109.1197 112.1935 111.7895 110.4003 111.5594 120.113 128.3162 108.9631 119.7466 131.2902 119.5725 120.3964 120.0293 117.6292 118.6546 123.7162 119.8076 119.8353 120.3519 119.8642 119.9967 120.1352 119.992 120.9757 119.0323 123.9892 116.7637 119.2471 119.5997 120.3601 120.0396 119.5451 119.3162 121.1375 119.4118 119.2916 121.1441 112.8042 110.9025 109.4454 108.2813 106.6768 108.5637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3 3 25 25 3 3 3 24 24 24 13 13 13 12 12 12 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 15 15 17 17 11 11 17 17 11 11 15 15 15 15 14 14 21 21 15 15 4 4 26 26 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 8 8 6 6 11 11 14 14 19 19 14 14 18 18 5 5 36 36 16 16 37 37 16 16 38 38 17 17 39 39 18 18 41 41 19 19 42 42 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 12 12 12 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 15 15 15 15 17 17 17 17 14 14 15 15 15 15 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 22 23 22 23 43 44 45 43 44 45 9 32 33 10 34 35 11 26 27 11 26 27 12 28 29 12 28 29 13 30 31 13 30 31 8 14 8 14 6 7 6 7 20 36 20 36 11 16 5 7 5 6 20 40 5 14 5 14 5 14 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 6 16 6 16 18 19 18 19 22 37 22 37 23 38 23 38 21 39 21 39 24 41 24 41 24 42 24 42 7 40 7 40 1 23 1 23 1 22 1 22 -3.5263 -179.0907 -113.7935 70.6422 -55.3283 -176.9848 63.2641 55.2084 -66.4481 173.8008 59.01 -64.2728 178.8028 -59.2168 -178.9176 64.0243 57.2048 -68.5277 175.1554 179.7891 54.0567 -62.2602 -179.6397 58.1575 -61.0989 58.1592 -64.0435 176.7001 177.7202 58.55 -60.4276 -58.4264 -177.5966 63.4258 -177.7176 0.1751 2.082 179.9747 0.0121 179.9291 -179.8158 0.1012 -179.8738 0.1005 -0.0968 179.8776 0.3206 179.1931 -0.1965 179.8994 -0.0364 179.8591 -0.0272 179.9889 -100.642 82.0342 26.4668 -150.857 142.4697 -34.8541 -57.5859 64.1419 -171.3275 66.6165 -171.6557 -47.1251 -175.5081 -53.7803 70.7503 58.0315 171.7091 -63.6438 176.4278 -69.8947 54.7525 -65.8958 47.7817 172.4289 -0.3076 -179.0646 177.3881 -1.3688 -39.632 139.8751 139.0315 -41.4613 -179.4732 1.3487 1.0178 -178.1603 179.656 -1.0547 -0.8391 178.4502 0.0346 179.994 -179.9383 0.021 -0.3276 179.9478 178.8462 -0.8784 -0.0281 179.5853 -179.3164 0.2969 0.0301 -179.9864 -179.93 0.0535 -176.03 -0.5501 3.6955 179.1754 176.2143 0.7291 -3.3919 -178.8771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 270 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 45 45 45 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= 18915 NPrTT= 95850 LenC2= 15770 LenP2D= 48678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.63D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00406 0.00501 0.00572 0.00679 0.00738 0.01117 0.01189 0.01335 0.01471 0.01574 0.01632 0.01702 0.01789 0.01827 0.01922 0.01977 0.02014 0.02033 0.02070 0.02074 0.02121 0.02142 0.02146 0.02159 0.02194 0.02313 0.02606 0.03111 0.03820 0.04379 0.04800 0.04927 0.05037 0.05454 0.05684 0.06206 0.06266 0.06431 0.07506 0.07876 0.08369 0.08465 0.08824 0.09010 0.09287 0.10298 0.10791 0.11597 0.11945 0.13152 0.13309 0.13679 0.13978 0.15244 0.15770 0.15949 0.15997 0.15999 0.16001 0.16002 0.16020 0.16041 0.16063 0.16176 0.18187 0.19127 0.21408 0.22054 0.22117 0.22453 0.23109 0.23393 0.23926 0.24490 0.24792 0.24904 0.24983 0.24991 0.25045 0.25249 0.26203 0.27534 0.28768 0.30378 0.31029 0.31374 0.31671 0.32138 0.32239 0.32391 0.32485 0.32509 0.32581 0.33166 0.33194 0.33228 0.33266 0.33637 0.33820 0.34068 0.34219 0.34246 0.34357 0.34427 0.34500 0.34559 0.34743 0.34937 0.35025 0.37220 0.38279 0.38453 0.38925 0.41454 0.41602 0.41851 0.43796 0.44829 0.45125 0.45278 0.45673 0.46555 0.46834 0.47153 0.49916 0.52720 0.55267 0.59346 RFO step: Lambda=-9.43612328D-07. 1 2 3 0.00253416 0.00000369 0.00000000 0.00000244 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.16392 3.61560 3.65369 2.78336 2.77997 2.81820 2.80873 2.81154 2.64382 2.77101 2.61504 2.64113 2.54986 2.57262 2.54950 2.83899 2.11771 2.09215 2.90439 2.11675 2.08906 2.90648 2.09264 2.11469 2.68931 2.09947 2.08233 2.08295 2.10049 2.78608 2.69046 2.69189 2.62799 2.06444 2.66234 2.06776 2.66979 2.07511 2.71275 2.06347 2.06877 2.65478 2.07481 2.65772 2.07249 2.07734 2.07975 2.07832 1.81213 1.80397 1.67547 1.91234 1.97920 1.94154 1.93158 1.87126 2.32049 2.09144 1.85656 2.05353 1.99613 1.93637 1.86615 1.90851 1.89407 1.85653 1.91523 1.94301 1.90225 1.90011 1.91121 1.89171 1.91766 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2.64390 2.77102 2.61496 2.64120 2.54967 2.57261 2.54950 2.83912 2.11773 2.09203 2.90438 2.11695 2.08896 2.90640 2.09251 2.11491 2.68947 2.09954 2.08237 2.08297 2.10059 2.78597 2.69050 2.69204 2.62810 2.06447 2.66227 2.06778 2.66958 2.07499 2.71283 2.06343 2.06878 2.65484 2.07479 2.65805 2.07256 2.07737 2.07983 2.07837 1.81297 1.80393 1.67580 1.91208 1.97891 1.94136 1.93148 1.87122 2.32051 2.09145 1.85659 2.05355 1.99615 1.93614 1.86604 1.90850 1.89416 1.85679 1.91534 1.94295 1.90208 1.90022 1.91104 1.89190 1.91761 1.90129 1.94326 1.91407 1.90371 1.88349 2.14272 1.83098 2.30446 1.93895 1.91654 1.84240 1.91168 1.93898 1.91428 1.93849 1.84379 1.91593 1.93861 1.91312 1.91285 1.95141 2.09251 2.23919 1.91450 2.11816 2.25052 2.07184 2.12613 2.08504 2.06445 2.06112 2.15762 2.10523 2.06487 2.11302 2.09634 2.08702 2.09815 2.08398 2.09305 2.10615 2.15477 2.02876 2.09966 2.06788 2.14497 2.07029 2.07261 2.09521 2.11512 2.02369 2.11905 2.13853 1.84884 1.90817 1.84557 1.95744 1.94492 1.95215 0.01842 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|Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000036 0.009992 0.002534 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.046457e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 25 25 25 3 24 25 12 13 8 9 10 11 15 17 14 15 15 21 11 26 27 12 28 29 13 30 31 14 32 33 34 35 16 18 19 20 36 22 37 23 38 21 39 40 24 41 24 42 43 44 45 1.6743 1.9133 1.9335 1.4729 1.4711 1.4913 1.4863 1.4878 1.3991 1.4664 1.3838 1.3976 1.3493 1.3614 1.3491 1.5023 1.1206 1.1071 1.5369 1.1201 1.1055 1.538 1.1074 1.119 1.4231 1.111 1.1019 1.1022 1.1115 1.4743 1.4237 1.4245 1.3907 1.0925 1.4089 1.0942 1.4128 1.0981 1.4355 1.0919 1.0947 1.4049 1.0979 1.4064 1.0967 1.0993 1.1006 1.0998 -DE/DX = 0.0|-DE/DX = -0.0002|-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|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 24 12 8 8 9 11 11 15 14 15 4 4 4 11 11 26 4 4 4 12 12 28 4 4 4 13 13 30 5 5 8 2 2 2 9 9 32 2 2 2 10 10 34 6 6 11 5 5 6 14 14 18 5 5 20 16 16 22 16 16 23 17 17 21 7 7 20 18 18 24 19 19 24 1 1 22 1 1 1 43 43 44 1 1 1 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 24 25 25 13 9 10 10 15 17 17 15 21 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 8 14 14 9 32 33 32 33 33 10 34 35 34 35 35 11 16 16 6 7 7 18 19 19 20 36 36 22 37 37 23 38 38 21 39 39 20 40 40 24 41 41 24 42 42 22 23 23 43 44 45 44 45 45 103.8275 103.36 95.9976 109.5689 113.4 111.2419 110.6714 107.2153 132.9542 119.8304 106.3731 117.6588 114.3696 110.9457 106.9226 109.3498 108.5222 106.3712 109.7346 111.3265 108.991 108.8685 109.5043 108.387 109.8741 108.9331 111.3293 109.6911 109.069 107.9104 122.7779 104.9091 132.0298 111.0893 109.8209 105.574 109.5153 111.0894 109.6851 111.0599 105.6515 109.7842 111.0676 109.6043 109.6023 111.8113 119.9016 128.2838 109.6876 121.3626 128.9496 118.7159 121.7982 119.4748 118.2805 118.0988 123.6207 120.6087 118.3177 121.0702 120.1164 119.5652 120.2197 119.4093 119.9161 120.6741 123.4575 116.2309 120.3115 118.471 122.9038 118.6227 118.7267 120.0536 121.2052 115.8997 121.4311 122.5588 105.9126 109.2963 105.7242 112.1726 111.4551 111.8751 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3 3 25 25 3 3 3 24 24 24 13 13 13 12 12 12 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 15 15 17 17 11 11 17 17 11 11 15 15 15 15 14 14 21 21 15 15 4 4 26 26 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 8 8 6 6 11 11 14 14 19 19 14 14 18 18 5 5 36 36 16 16 37 37 16 16 38 38 17 17 39 39 18 18 41 41 19 19 42 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 24 24 24 24 25 25 25 25 25 25 12 12 12 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 15 15 15 15 17 17 17 17 14 14 15 15 15 15 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 22 23 22 23 43 44 45 43 44 45 9 32 33 10 34 35 11 26 27 11 26 27 12 28 29 12 28 29 13 30 31 13 30 31 8 14 8 14 6 7 6 7 20 36 20 36 11 16 5 7 5 6 20 40 5 14 5 14 5 14 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 6 16 6 16 18 19 18 19 22 37 22 37 23 38 23 38 21 39 21 39 24 41 24 41 24 42 24 42 7 40 7 40 1 23 1 23 1 22 1 1.0076 -175.2653 -104.3673 79.3598 -48.18 -169.2184 70.2055 57.6005 -63.4379 175.9859 58.6945 -62.6102 179.2146 -58.4818 -179.007 62.8909 56.87 -67.3847 177.0256 -177.6167 58.1287 -57.461 -177.1992 62.211 -57.2926 56.983 -63.6068 176.8896 176.1061 55.9221 -62.9572 -56.875 -177.059 64.0617 -173.9808 0.5762 5.9631 -179.4799 -0.4294 179.7252 179.618 -0.2274 -179.5759 0.4562 0.3623 -179.6056 0.301 179.6865 0.0793 179.9095 -0.0274 -179.8402 0.1378 -179.945 -105.1399 81.9485 19.9611 -152.9505 135.6004 -37.3111 -58.1046 63.3791 -175.3074 63.963 -174.5534 -53.2399 -177.6976 -56.214 65.0995 57.7998 175.0668 -63.6783 177.5228 -65.2102 56.0447 -64.4881 52.7789 174.0338 -0.5614 -179.8828 173.275 -6.0463 -20.057 158.7234 159.2162 -22.0034 -179.6843 0.9783 1.5064 -177.8311 179.7624 -3.8402 -1.4662 174.9311 -0.2583 -180.0005 179.7076 -0.0346 0.1329 -179.2828 179.4519 0.0362 -0.2024 178.4293 -176.576 2.0557 0.004 -179.9099 179.7443 -0.1696 -178.1163 -1.8896 1.3248 177.5516 177.948 1.9263 -0.6674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.28319999999974 AuxInfo=1/0/N:25,20,18,19,22,23,21,17,9,10,12,13,8,16,24,11,14,15,7,6,4,5,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,25.3/rA:45S3OO1NNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;s4;s4;s4;s5s8;s2s9;s2s10;s6s11;s5s6s7;s14;s5;s16;s16;s17;s7s20;s18;s19;s1s22s23;s1;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.021674 0.000000 1.487849 10.318936 0.000000 7.174074 2.857827 8.264369 0.000000 8.234217 5.784957 8.847507 3.457528 0.000000 6.835539 7.029103 7.222643 4.542333 2.299397 0.000000 9.325904 7.883247 9.662567 5.780735 2.470585 2.491591 0.000000 7.130977 4.262396 8.014340 1.504549 2.556647 3.776272 4.982969 0.000000 8.274455 2.450356 9.356865 1.498778 3.371674 4.728822 5.439968 2.493674 0.000000 7.707348 2.446322 8.886457 1.502171 4.743097 5.965471 7.154033 2.454499 2.459975 0.000000 7.009951 5.167148 7.727277 2.477554 1.410981 2.323056 3.620789 1.485681 2.941241 3.789265 0.000000 8.615528 1.442098 9.836331 2.468011 4.839077 5.933917 6.719072 3.831518 1.537385 2.870561 4.351198 0.000000 8.081865 1.440873 9.396662 2.469446 5.850920 6.930711 8.131517 3.806388 2.872944 1.537363 4.946642 2.391679 0.000000 6.037487 6.041987 6.627497 3.385167 2.243061 1.401430 3.581241 2.629293 3.912999 4.739295 1.407985 5.110905 5.748072 0.000000 8.099968 6.910899 8.532616 4.585201 1.472386 1.351354 1.383588 3.754234 4.476772 5.983140 2.316762 5.802833 6.998176 2.214795 0.000000 4.571003 6.371611 5.206725 3.792989 3.681869 2.485476 4.918951 3.284683 4.632610 4.958632 2.587320 5.572169 5.834481 1.466673 3.602932 0.000000 9.551163 5.860479 10.198115 3.973214 1.391343 3.604968 2.868867 3.184814 3.570649 5.029963 2.564086 5.021862 6.118605 3.620372 2.488877 5.033784 0.000000 4.056030 7.757411 4.311384 5.161152 4.645051 2.980362 5.412942 4.506363 6.027724 6.248092 3.736134 6.970206 7.151957 2.482711 4.249374 1.406107 6.014211 0.000000 4.055136 5.575760 5.050250 3.323260 4.442025 3.672231 5.995502 3.327714 4.309755 4.280566 3.160582 4.933988 4.904299 2.492334 4.650449 1.405292 5.680815 2.435102 0.000000 10.566326 6.970506 11.114156 5.282408 2.363599 4.107957 2.442699 4.538239 4.700266 6.362063 3.737317 6.040373 7.374249 4.532661 2.779174 5.996801 1.371472 6.834719 6.782327 0.000000 10.420908 7.885487 10.827728 6.031087 2.737293 3.628250 1.324529 5.255857 5.501496 7.283607 4.115972 6.794357 8.265671 4.475156 2.321020 5.905917 2.436205 6.534750 6.874872 1.441439 0.000000 2.754390 8.372006 2.917080 5.949492 5.970764 4.342691 6.789497 5.471722 6.941741 6.857422 4.939306 7.700911 7.621946 3.764151 5.631265 2.425545 7.332962 1.397387 2.804087 8.206917 7.925530 0.000000 2.753293 6.410424 3.925216 4.456355 5.815176 4.842003 7.260765 4.555081 5.521228 5.136901 4.521854 5.927402 5.575651 3.770829 5.938747 2.425565 7.063538 2.804872 1.397425 8.163771 8.207284 2.427976 0.000000 1.788158 7.773633 2.640172 5.646249 6.448559 5.099225 7.589603 5.478206 6.716963 6.369648 5.243028 7.242844 6.925394 4.251301 6.335674 2.784667 7.772393 2.412082 2.412030 8.778920 8.654605 1.393489 1.394166 0.000000 1.817652 8.916085 2.659459 7.149315 8.638471 7.625855 10.080462 7.084978 8.443612 7.350213 7.304904 8.785130 7.765311 6.602225 8.772424 5.198793 9.851034 4.873063 4.527918 10.992411 11.053025 3.727680 3.267124 2.720200 0.000000 8.126745 4.519655 8.964284 2.195924 2.715272 4.413334 5.150279 1.114209 2.869365 2.704924 2.147896 4.257535 4.152820 3.461962 4.096802 4.276746 2.869262 5.401375 4.421944 4.217440 5.166824 6.411425 5.615569 6.488875 7.961754 0.000000 6.400044 4.833626 7.260760 2.115376 3.371071 4.120944 5.668619 1.121651 3.429803 2.670861 2.122449 4.581933 4.059638 2.825358 4.371215 3.029534 4.131994 4.089824 2.978310 5.455035 6.073791 4.877394 3.996944 4.825072 6.175140 1.788831 0.000000 9.232415 2.766199 10.271446 2.187052 3.401424 5.192640 5.464656 2.784160 1.109872 2.788837 3.304234 2.179270 3.336854 4.499092 4.669917 5.407992 3.158583 6.766330 5.238641 4.233409 5.263762 7.768367 6.486067 7.636269 9.319174 2.713884 3.813729 0.000000 8.104973 3.401266 9.094585 2.128032 2.788905 3.908286 4.554714 2.734047 1.112804 3.416162 2.572008 2.174406 3.856043 3.328439 3.642892 4.198073 3.178327 5.548782 4.097542 4.160693 4.732201 6.559651 5.391526 6.482664 8.500261 3.251030 3.707033 1.794882 0.000000 7.086080 3.400695 8.249839 2.132362 5.186814 6.169331 7.608488 2.665872 3.415850 1.110945 4.052598 3.859157 2.178991 4.837418 6.355005 4.800789 5.625274 5.957412 4.052185 6.991848 7.846582 6.410566 4.701446 5.855793 6.527716 2.986663 2.394520 3.803953 4.241064 0.000000 8.690962 2.753820 9.815466 2.190205 4.860325 6.426813 7.295552 2.750968 2.784239 1.111314 4.137432 3.325346 2.177917 5.292783 6.234802 5.716816 4.853237 6.984756 5.216844 6.148131 7.235445 7.692901 6.139708 7.312872 8.263200 2.529595 3.095564 2.655074 3.805255 1.791122 0.000000 7.900693 2.083519 9.157062 2.773651 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6.005099 8.705714 8.786494 4.698393 6.303533 3.473355 8.256518 2.207014 3.939073 9.008293 8.530559 1.097940 3.440983 2.157976 3.834846 7.683809 6.247445 8.914367 7.558948 7.710946 8.990131 8.053517 9.517370 9.642584 8.146904 8.812479 2.570041 5.034957 10.090111 9.329936 0.000000 3.052444 6.191356 4.569791 4.651396 6.577247 5.893012 8.213479 4.978272 5.733749 4.998821 5.224548 5.892358 5.197670 4.709056 6.888234 3.452978 7.733211 3.930349 2.179610 8.939878 9.110927 3.457763 1.096716 2.186101 3.512314 6.022030 4.420534 6.720637 5.809279 4.485892 6.064688 5.170725 6.892233 5.859058 4.342750 7.775849 5.023865 2.514959 9.870457 10.149360 4.337916 0.000000 2.472267 9.831037 2.889284 7.680399 8.418909 7.186062 9.520261 7.284208 8.946623 8.043680 7.239891 9.518095 8.694104 6.383564 8.351550 5.055716 9.669674 4.490045 4.736215 10.697421 10.588824 3.416604 3.729012 2.917303 1.099281 8.142120 6.395204 9.769204 8.888893 7.244696 8.893665 8.939984 10.533215 9.233903 8.036427 9.902912 5.210571 5.593283 11.691177 11.519261 3.420098 3.993227 0.000000 2.521070 8.774639 3.776342 7.020449 8.518716 7.620365 9.989644 6.931724 8.321616 7.131391 7.197208 8.663254 7.552170 6.566922 8.708768 5.218908 9.699627 5.092998 4.409581 10.870940 10.960258 4.117611 3.225009 3.027751 1.100558 7.814232 6.033631 9.177543 8.441932 6.283375 8.042254 8.054467 9.713746 7.970953 6.813988 9.763682 6.037472 5.007715 11.817120 11.967472 4.476280 2.971956 1.825600 0.000000 2.469887 10.474036 3.076062 8.699858 9.888360 8.676289 11.076170 8.555291 9.943519 8.911207 8.634708 10.274491 9.301112 7.808467 9.871998 6.394889 11.139920 5.899305 5.807800 12.224910 12.153897 4.659423 4.536445 3.830428 1.099799 9.460668 7.681305 10.837433 9.955136 8.091023 9.836065 9.585377 11.291315 9.741608 8.507478 11.311173 6.701468 6.560740 13.216590 13.104982 4.586537 4.415384 1.817252 1.822837 0.000000 0.2537768 0.1162729 0.0845327 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= 284 284 284 284 284 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 95850 LenC2= 15655 LenP2D= 48202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.79D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 281 281 281 281 282 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1463.28832696472 -1462.55659382870 0.731733136026 -1463.40942979345 -0.852835964753 -1463.70530182058 -0.295872027130 -1463.75956657716 -0.054264756579 -1463.79609881719 -0.036532240031 -1463.79958016538 -0.003481348187 -1463.80005766759 -0.000477502209 -1463.80016349004 -0.000105822458 -1463.80017270317 -0.000009213127 -1463.80008244854 0.000090254631 -1463.80009137997 -0.000008931425 -1463.80008451658 0.000006863384 -1463.80009493240 -0.000010415818 -1463.80009516916 -0.000000236759 -1463.80009517123 -0.000000002075 -1463.80009517153 -0.000000000301 -1463.80009517170 -0.000000000169 -1463.80009517164 0.000000000064 -1463.80009517 19 1.458846890457e+03 -7.976818754592e+03 2.779578699015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21383250e+00 -3.28015438e+00 1.33829527e+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 41 42 43 44 45 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009889375 -0.121815622 -0.074341120 0.006454930 -0.017783250 -0.003521267 -0.022761798 0.157688272 0.047059503 0.009099507 -0.008822395 0.010266563 -0.006847490 -0.002612312 0.001512474 0.005274458 0.005913901 -0.000975396 -0.031238804 0.009713899 -0.003281054 -0.014739408 0.000981137 0.000593191 -0.006521398 0.010495385 -0.008998152 -0.011425205 0.005533084 -0.003793448 0.012637391 0.002669940 -0.000738518 0.009603568 -0.001067279 -0.003414359 -0.001402279 -0.007736216 0.007814029 0.011620199 0.008070711 -0.002752852 0.006617576 -0.005431150 0.002748181 0.012032838 -0.001961646 0.001192455 -0.014909960 -0.001845605 0.000866749 0.002863256 0.006012403 0.000468774 -0.001366880 -0.010767075 -0.001279937 0.014688103 0.007436399 -0.003021390 0.016486820 -0.009766864 0.003475593 -0.002459313 0.015884441 0.004214990 0.000668014 -0.007298728 -0.002752696 0.025561673 -0.010696847 0.003506887 -0.012933891 -0.023484227 0.031861692 0.002070426 -0.003583330 -0.000655177 0.006713500 -0.002533865 -0.004452114 0.001752905 -0.003516668 0.003679125 -0.001200392 -0.003556558 0.001943044 0.001610603 0.000159794 -0.001412150 0.004332391 -0.000421438 -0.000001009 -0.000668626 0.006074465 -0.001918318 0.001239298 0.007420105 -0.002062234 -0.005249496 0.003664258 0.004207985 -0.004963186 0.003778352 0.001881613 -0.001328991 0.000715034 -0.000185747 0.001770870 -0.000144793 0.000169698 0.001727883 -0.001339709 0.001059727 0.001308375 -0.002627948 0.001093480 -0.002861045 -0.000806847 0.000400365 -0.002735636 -0.000654640 -0.000874174 -0.004009859 -0.003467459 -0.002768616 0.006991019 0.005535798 0.001592875 0.001342352 -0.006940143 -0.003532692 -0.004954926 0.002935236 -0.004876576 0.157688272 0.020348867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1463.84368349148 -1463.84395870758 -0.000275216102 -1463.84382295895 0.000135748634 -1463.84396043541 -0.000137476462 -1463.84397388043 -0.000013445017 -1463.84391842431 0.000055456118 -1463.84392838186 -0.000009957552 -1463.84392578675 0.000002595114 -1463.84392864977 -0.000002863028 -1463.84392874667 -0.000000096895 -1463.84392874909 -0.000000002421 -1463.84392874944 -0.000000000347 -1463.84392874952 -0.000000000087 -1463.84392874960 -0.000000000079 -1463.84392875 14 1.457729494433e+03 -7.914056233946e+03 2.749006325015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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 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 -88.188003 -18.773260 -18.721253 -14.101336 -14.024543 -14.021405 -14.001181 -10.004368 -9.986788 -9.963961 -9.963051 -9.962328 -9.955869 -9.955198 -9.953735 -9.943574 -9.943500 -9.941101 -9.940266 -9.930467 -9.926890 -9.926612 -9.916242 -9.913738 -9.912589 -7.784576 -5.804946 -5.803595 -5.797164 -0.977925 -0.947582 -0.878497 -0.874664 -0.865769 -0.857935 -0.793408 -0.744655 -0.734360 -0.716920 -0.710001 -0.687922 -0.685008 -0.672722 -0.627230 -0.614743 -0.605956 -0.602401 -0.583414 -0.564305 -0.560990 -0.529592 -0.520496 -0.503665 -0.482444 -0.475883 -0.471482 -0.453280 -0.442385 -0.438571 -0.437756 -0.433549 -0.422429 -0.419194 -0.414651 -0.403679 -0.399194 -0.395693 -0.387861 -0.384017 -0.382314 -0.379713 -0.378451 -0.367356 -0.365094 -0.360242 -0.346713 -0.335684 -0.334096 -0.328286 -0.324952 -0.323220 -0.312528 -0.303262 -0.272467 -0.267880 -0.240161 -0.237917 -0.227156 -0.225081 -0.219220 -0.210434 -0.199144 -0.196058 -0.178876 -0.104231 -0.071784 -0.053928 -0.047316 -0.018428 -0.017136 -0.003819 0.012162 0.041856 0.049116 0.050855 0.070901 0.076932 0.078835 0.084703 0.088819 0.095047 0.099577 0.101752 0.103384 0.106145 0.113972 0.120653 0.125124 0.135107 0.137275 0.141363 0.145217 0.148307 0.153827 0.156742 0.161801 0.163738 0.166044 0.174312 0.179366 0.184269 0.186654 0.193486 0.198527 0.205180 0.209372 0.212213 0.216971 0.220148 0.224769 0.231210 0.234357 0.244759 0.248492 0.257084 0.259333 0.263845 0.269516 0.278781 0.282606 0.283271 0.295110 0.300831 0.303984 0.308359 0.315945 0.317931 0.321716 0.324324 0.329204 0.330053 0.337792 0.345579 0.346878 0.351839 0.356672 0.360025 0.367322 0.370406 0.373713 0.385094 0.388878 0.394456 0.400837 0.403367 0.407746 0.416421 0.419530 0.427423 0.436480 0.438145 0.446233 0.459629 0.470854 0.475186 0.476652 0.484240 0.498414 0.501828 0.509297 0.526966 0.537125 0.539711 0.552940 0.560077 0.566250 0.584275 0.595457 0.603168 0.609929 0.621509 0.628620 0.652100 0.655237 0.662972 0.671537 0.684834 0.691233 0.708761 0.712041 0.725467 0.728627 0.754327 0.766444 0.777471 0.786467 0.810890 0.819950 0.822845 0.832898 0.843434 0.868480 0.876699 0.882479 0.889681 0.890619 0.898611 0.912687 0.927520 0.934869 0.956717 0.964106 0.975257 0.986615 0.994306 1.003356 1.009875 1.017812 1.044871 1.051686 1.065341 1.068192 1.079930 1.081946 1.093040 1.100242 1.102831 1.115181 1.120898 1.159792 1.162748 1.164819 1.171442 1.205601 1.215565 1.236852 1.255026 1.289369 1.323582 1.345171 1.402664 1.421420 1.444949 1.479772 1.503130 1.525234 1.548414 1.590804 1.698309 5.075784 5.118395 5.132624 7.458492 22.311802 22.367916 22.447618 22.459257 22.494127 22.513937 22.529804 22.538620 22.571945 22.574800 22.595293 22.619551 22.646639 22.655215 22.672716 22.719937 22.736065 22.787746 31.445488 31.499192 31.514890 31.574605 41.456988 41.509424 191.711719 121.096611 29.118272 29.121250 22.043624 22.045677 22.049078 22.045665 15.954751 15.955711 15.954234 15.955850 15.956935 15.958383 15.953056 15.958288 15.957376 15.955060 15.957133 15.953914 15.953481 15.955257 15.954755 15.953615 15.953952 15.954022 18.399242 17.463000 17.466232 17.474748 1.806949 2.379819 1.884203 2.550629 1.835780 2.012980 1.555695 1.805688 1.733357 1.504604 1.882285 1.628953 1.729622 1.678576 1.687506 1.721898 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0.13343 1.15926 0.83089 0.83953 0.71300 1.00579 1.01311 1.05877 0.11294 0.15109 0.38510 1.15980 0.83021 0.88797 0.78016 0.91220 1.09029 0.91001 -0.06531 0.23617 0.28363 1.15976 0.83031 0.89464 0.72631 0.92056 1.14035 0.86628 -0.15611 0.27819 0.27154 1.17428 0.81409 0.72579 0.68454 0.94373 0.84877 0.86180 0.28028 0.06744 0.12137 1.17432 0.81417 0.73263 0.62278 0.85082 0.93436 0.85475 0.12413 0.15035 0.08113 1.17432 0.81420 0.73360 0.60927 0.92271 0.82378 0.89065 0.18691 0.07401 0.11375 1.17426 0.81397 0.74664 0.33445 0.77821 0.92618 0.88966 -0.09205 -0.11980 0.18634 1.17440 0.81413 0.74358 0.62340 0.93430 0.76893 0.88513 0.17687 0.08232 0.12352 1.17440 0.81414 0.74350 0.61979 0.82664 0.94480 0.81662 0.11441 0.17680 0.08845 1.17436 0.81378 0.75711 0.51240 0.92229 0.85203 0.80642 -0.09107 0.10964 0.20800 1.17439 0.81415 0.78342 0.28950 0.91934 0.77899 0.85553 -0.00815 0.28492 0.21579 1.17435 0.81377 0.75377 0.48741 0.89988 0.92892 0.77712 -0.11188 -0.26223 0.21889 1.17436 0.81422 0.76585 0.44480 0.85853 0.93325 0.80658 0.01563 0.12192 0.21105 1.17439 0.81394 0.75418 0.57309 0.93333 0.93528 0.73643 0.07377 0.15159 0.22283 1.17438 0.81390 0.75095 0.59368 0.91110 0.95210 0.74936 0.01937 0.20003 0.23084 1.17434 0.81423 0.75201 0.51291 0.93326 0.90380 0.79615 0.07746 -0.00090 0.23173 1.17441 0.81420 0.76851 0.49946 0.91846 0.89628 0.76840 0.13814 0.14174 0.21525 1.17437 0.81399 0.75023 0.57136 0.91412 0.96063 0.74186 -0.07491 0.17484 0.21906 1.17437 0.81405 0.74830 0.53795 0.92612 0.92069 0.77250 0.06386 0.06796 0.24584 1.17448 0.81387 0.74308 0.62719 0.81779 0.93502 0.80126 0.01160 0.02694 0.25094 1.17434 0.81427 0.73003 0.79511 0.94839 0.94166 0.78502 0.24620 0.21538 0.15192 0.51168 0.27334 0.51049 0.22991 0.51008 0.30328 0.51308 0.24849 0.51331 0.27359 0.50951 0.29087 0.51133 0.28905 0.51512 0.26359 0.51529 0.26424 0.51186 0.29471 0.51224 0.23379 0.50964 0.20367 0.50677 0.18716 0.51042 0.25129 0.51449 0.23222 0.50146 0.18997 0.51470 0.24441 0.50204 0.20891 0.50502 0.25086 0.50506 0.22514 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.648887 -0.242340 -0.618749 -0.095453 -0.269471 -0.025122 0.068166 -0.522089 -0.339440 -0.343207 0.362127 -0.326591 -0.319548 -0.064958 -0.107877 0.320006 -0.146182 -0.368837 -0.395697 -0.194989 -0.334862 -0.245548 -0.271652 -0.202179 -0.802321 0.214984 0.259606 0.186633 0.238426 0.213094 0.199614 0.199618 0.221287 0.220479 0.193433 0.253975 0.286689 0.306076 0.238293 0.253292 0.308573 0.240884 0.289052 0.244118 0.269799 0.00000 1.32118346e+00 -3.28166476e+00 1.61639379e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3581 -8.3412 4.1085 9.8859 -141.7751 -190.4293 -153.3772 16.5087 -5.9154 -1.9263 20.0855 -28.5688 8.4833 16.5087 -5.9154 -1.9263 323.0015 -46.8831 -13.5526 125.6245 -177.5740 71.3182 51.3668 -7.8841 60.2491 -20.9618 -9278.2060 -6494.8655 -732.0496 1811.1990 -250.5728 1587.4540 -502.7633 -7.4689 -269.1301 -3324.0491 -1785.4762 -1100.7123 42.0132 -39.2252 315.4707 0 -1463.8439287 7.256E-9 7.787E-5 14.9330627,-21.2401967,6.307134,12.2738434,-4.3979711,-1.4321852 C01 [X(C18H20N4O2S1)] 1.3211835 -3.2816648 1.6163938 @ 0.000200314 -0.000103161 0.000157977 -0.000049143 0.000021873 -0.000028207 -0.000062156 0.000029069 -0.000009874 -0.000014107 0.000104174 0.000012524 0.000022520 0.000032671 0.000046271 -0.000023748 0.000123192 0.000277193 -0.000047035 0.000039412 0.000021960 -0.000055422 -0.000010866 0.000032032 -0.000027958 0.000010937 0.000032409 0.000002196 0.000057355 -0.000002490 0.000020012 -0.000041701 0.000063501 0.000043158 0.000066920 0.000050780 0.000042616 0.000073579 0.000092686 -0.000056782 -0.000032520 -0.000248054 -0.000008997 -0.000099686 -0.000211821 0.000129650 0.000003721 -0.000073836 -0.000039167 0.000024628 0.000009030 -0.000056943 -0.000050422 0.000076912 -0.000119882 -0.000060171 -0.000066094 0.000067021 0.000001522 0.000003464 0.000023078 -0.000019194 -0.000037260 0.000090108 -0.000071525 0.000043937 0.000263315 -0.000061265 -0.000008208 -0.000369360 0.000211202 -0.000043883 0.000090380 0.000123752 -0.000205955 0.000024187 -0.000022269 -0.000018189 -0.000004700 -0.000026628 -0.000009708 0.000066014 -0.000035362 0.000023815 -0.000025970 -0.000034603 -0.000038830 -0.000010614 -0.000058528 -0.000057177 0.000033940 -0.000053938 0.000042501 -0.000033626 -0.000026540 -0.000025131 0.000010726 -0.000034268 -0.000029356 0.000001204 -0.000037539 -0.000018682 -0.000015484 -0.000002710 -0.000053391 -0.000002178 -0.000017030 0.000001967 -0.000004797 0.000014440 -0.000007016 -0.000032497 0.000039008 0.000092926 -0.000018005 0.000007994 -0.000005516 0.000011725 0.000000284 0.000022058 0.000008552 0.000006334 -0.000021905 -0.000015240 0.000003549 0.000004926 -0.000044919 -0.000060286 0.000042781 -0.000024047 -0.000010759 0.000043532 0.000012064 -0.000024647 0.000025401 336.28319999999974 AuxInfo=1/0/N:25,20,18,19,22,23,21,17,9,10,12,13,8,16,24,11,14,15,7,6,4,5,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,25.3/rA:45S3OO1NNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;s4;s4;s4;s5s8;s2s9;s2s10;s6s11;s5s6s7;s14;s5;s16;s16;s17;s7s20;s18;s19;s1s22s23;s1;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000201227 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H20N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.28319999999974 0 1 AuxInfo=1/0/N:25,20,18,19,22,23,21,17,9,10,12,13,8,16,24,11,14,15,7,6,4,5,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,25.3/rA:45S3OO1NNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;s4;s4;s4;s5s8;s2s9;s2s10;s6s11;s5s6s7;s14;s5;s16;s16;s17;s7s20;s18;s19;s1s22s23;s1;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16219.inp" -scrdir="/scratch/" chk=000201227-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 000201227 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000467 0.000117 0.096948 0.025760 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.365460e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2243.4764930745 298 692 298 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.28319999999974 AuxInfo=1/0/N:25,20,18,19,22,23,21,17,9,10,12,13,8,16,24,11,14,15,7,6,4,5,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,25.3/rA:45S3OO1NNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;s4;s4;s4;s5s8;s2s9;s2s10;s6s11;s5s6s7;s14;s5;s16;s16;s17;s7s20;s18;s19;s1s22s23;s1;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.177885 0.000000 1.674273 10.537055 0.000000 7.401001 2.900481 8.558134 0.000000 8.386819 5.938680 8.955583 3.511405 0.000000 6.950344 7.200088 7.197061 4.640774 2.303048 0.000000 9.392003 8.106970 9.558917 5.861198 2.466056 2.446130 0.000000 7.378430 4.308154 8.350310 1.491327 2.547574 3.807521 4.968526 0.000000 8.423360 2.482068 9.513006 1.486317 3.500943 4.869198 5.626084 2.488737 0.000000 7.932753 2.481093 9.249988 1.487804 4.789766 6.036695 7.217293 2.458737 2.446210 0.000000 7.192189 5.259151 7.914415 2.515945 1.399051 2.335950 3.598167 1.502329 2.998518 3.822527 0.000000 8.704344 1.472892 9.920089 2.472652 4.969607 6.078507 6.936548 3.829976 1.536934 2.870430 4.398812 0.000000 8.243391 1.471099 9.677081 2.476888 5.935255 7.036404 8.260895 3.813615 2.873263 1.538042 4.990406 2.405207 0.000000 6.187902 6.156713 6.724440 3.462436 2.237664 1.397628 3.537499 2.673036 3.995071 4.796065 1.423121 5.181475 5.814765 0.000000 8.219393 7.096414 8.529245 4.664640 1.466355 1.349329 1.361371 3.752270 4.634064 6.040798 2.306920 5.974140 7.105583 2.199379 0.000000 4.714950 6.430638 5.325253 3.853860 3.683393 2.486250 4.877909 3.344791 4.661321 5.003242 2.607443 5.573491 5.861888 1.474329 3.596333 0.000000 9.710594 6.035359 10.324633 4.016474 1.383822 3.593576 2.863500 3.167441 3.709045 5.084997 2.551626 5.175555 6.220694 3.610634 2.466561 5.033291 0.000000 4.151828 7.808907 4.344176 5.276500 4.678076 2.887310 5.292389 4.695883 6.049111 6.389647 3.828471 6.918937 7.217850 2.493530 4.197365 1.423730 6.057142 0.000000 4.212909 5.625453 5.240311 3.329980 4.449953 3.768755 6.047504 3.265624 4.344544 4.217347 3.139579 4.978835 4.874774 2.532996 4.713717 1.424484 5.676004 2.460073 0.000000 10.723163 7.207492 11.188368 5.363840 2.381700 4.104780 2.452835 4.541531 4.893436 6.448812 3.746009 6.267653 7.526049 4.535972 2.772539 6.008460 1.390673 6.851322 6.823945 0.000000 10.537603 8.138860 10.800379 6.125175 2.751409 3.616533 1.349139 5.256071 5.710956 7.369473 4.117287 7.044209 8.424577 4.465840 2.319203 5.902077 2.440345 6.484584 6.940980 1.435523 0.000000 2.825317 8.423279 2.949486 6.082804 6.017429 4.286916 6.688993 5.676591 6.968365 7.021402 5.040981 7.646494 7.698555 3.794348 5.601715 2.460587 7.391160 1.408851 2.842299 8.239767 7.891654 0.000000 2.906044 6.446524 4.153921 4.496006 5.842939 4.925620 7.303912 4.562757 5.550853 5.119588 4.539646 5.944718 5.555983 3.820423 6.000456 2.458598 7.083456 2.834125 1.412790 8.219148 8.273572 2.465397 0.000000 1.913293 7.806195 2.827560 5.732163 6.473736 5.102266 7.548124 5.587906 6.732203 6.453137 5.293703 7.205468 6.954608 4.277392 6.338986 2.803504 7.801251 2.417749 2.425683 8.811368 8.657895 1.404850 1.406405 0.000000 1.933452 9.549774 2.835035 7.658701 8.791076 7.623829 10.020520 7.474501 8.904614 7.933463 7.535586 9.302982 8.399016 6.723547 8.799926 5.321137 10.040352 4.897298 4.742226 11.129994 11.079155 3.734648 3.521445 2.858667 0.000000 8.418405 4.550109 9.366909 2.162125 2.661967 4.414932 5.084405 1.120644 2.831877 2.719442 2.151394 4.235232 4.163767 3.495008 4.048120 4.350074 2.791939 5.638001 4.364296 4.152304 5.100966 6.672765 5.636755 6.637646 8.387928 0.000000 6.738813 4.858301 7.746597 2.100227 3.327142 4.147981 5.611659 1.107117 3.412750 2.645688 2.130597 4.571119 4.043758 2.886617 4.341509 3.152684 4.066655 4.406090 2.909491 5.403277 6.022818 5.219233 4.033529 5.030529 6.613297 1.783521 0.000000 9.416783 2.762982 10.484156 2.162130 3.570434 5.359007 5.690812 2.794712 1.120134 2.754304 3.394447 2.174941 3.310214 4.610351 4.857661 5.472014 3.352051 6.855363 5.271514 4.475293 5.514329 7.859842 6.522711 7.689639 9.787247 2.677308 3.792240 0.000000 8.246005 3.430782 9.186873 2.121467 2.922065 4.072650 4.766578 2.713907 1.105483 3.399884 2.617563 2.172283 3.859781 3.414854 3.827655 4.226347 3.296464 5.526967 4.184342 4.345414 4.954586 6.545704 5.457881 6.491516 8.901528 3.184864 3.694948 1.804990 0.000000 7.357032 3.432842 8.709565 2.123440 5.193993 6.209594 7.615479 2.664108 3.400861 1.107378 4.067617 3.858835 2.177071 4.879330 6.369306 4.853373 5.634693 6.151717 3.952246 7.023786 7.873722 6.641455 4.672670 5.980982 7.139484 3.008410 2.368509 3.768295 4.226272 0.000000 8.950480 2.769206 10.227721 2.162631 4.902644 6.492873 7.347665 2.762446 2.757964 1.119044 4.176752 3.314846 2.177716 5.354662 6.281832 5.778971 4.902178 7.170749 5.157517 6.220139 7.304184 7.905350 6.134391 7.428037 8.853863 2.546736 3.070153 2.592919 3.770330 1.800203 0.000000 7.901979 2.124484 9.127283 2.747501 5.265811 5.952627 7.109781 4.122115 2.176533 3.279778 4.533248 1.110992 2.677184 5.026071 6.078537 5.169743 5.722412 6.430261 4.461757 6.813264 7.410554 7.020709 5.272427 6.504385 8.648376 4.768102 4.722588 3.095842 2.480786 4.071173 3.998762 0.000000 9.625260 2.062797 10.787052 3.436868 5.392435 6.584481 7.134994 4.664066 2.189789 3.854027 5.070600 1.101920 3.332365 5.865734 6.338162 6.389926 5.414600 7.697391 5.922182 6.332837 7.115977 8.484583 6.911356 8.120791 10.321726 4.943012 5.513154 2.479172 2.557803 4.893010 4.104296 1.809225 0.000000 8.904162 2.062524 10.402375 3.440527 6.859756 8.050575 9.235283 4.638628 3.855859 2.190740 5.931716 3.333744 1.102248 6.803868 8.090032 6.815651 7.046471 8.152040 5.771350 8.351646 9.333401 8.563799 6.333713 7.737194 8.897248 4.835101 4.753992 4.096891 4.893163 2.563160 2.479892 3.664841 4.113853 0.000000 7.380312 2.122871 8.858709 2.756024 6.211777 6.955885 8.442021 4.111314 3.286990 2.179057 5.128066 2.678766 1.111533 5.697273 7.224550 5.491799 6.709598 6.763327 4.346704 8.018065 8.768795 7.082840 4.821605 6.221574 7.643575 4.707474 4.205204 3.999328 4.077229 2.486183 3.098510 2.468251 3.663704 1.809014 0.000000 10.002137 5.405229 10.762237 3.628849 2.128960 4.431974 3.955196 2.913192 3.316931 4.449661 2.852340 4.759537 5.595471 4.152534 3.450182 5.457980 1.092452 6.619571 5.859835 2.193128 3.458194 7.879527 7.253586 8.120709 10.215907 2.244094 3.847701 2.707774 3.230967 5.061646 4.078878 5.465486 5.014846 6.318163 6.228857 0.000000 5.009394 8.506615 4.900884 5.901357 4.603823 2.514732 4.717302 5.160113 6.538787 7.107684 4.056832 7.522522 8.017786 2.671641 3.819288 2.168475 5.954474 1.094211 3.441258 6.550817 5.984637 2.184797 3.927870 3.421276 5.745251 5.988893 4.980543 7.253101 5.896536 6.939253 7.794834 7.105733 8.214646 8.978658 7.645611 6.661716 0.000000 5.086897 4.542910 6.247741 2.328050 4.214180 4.097946 6.128430 2.606707 3.403336 3.174190 2.862634 3.979134 3.793121 2.760273 4.784030 2.186001 5.279514 3.452381 1.098100 6.524963 6.847781 3.938673 2.182539 3.425633 5.515524 3.706900 2.405219 4.345523 3.435459 3.032576 4.155138 3.542512 4.974897 4.719056 3.331280 5.291341 4.341258 0.000000 11.758557 7.575429 12.259580 6.015840 3.376446 5.196579 3.427965 5.271754 5.432804 6.956774 4.680323 6.735674 7.996119 5.581036 3.863662 7.046919 2.154295 7.927442 7.792199 1.091942 2.202817 9.310309 9.197577 9.845292 12.119395 4.709309 6.157033 4.819022 5.003986 7.591599 6.573027 7.403394 6.686591 8.742029 8.597709 2.540407 7.636970 7.412774 0.000000 11.462685 9.099602 11.631560 7.194431 3.846146 4.512488 2.079482 6.344447 6.703837 8.427231 5.208198 7.985444 9.456660 5.484610 3.295838 6.890730 3.432862 7.365209 7.978554 2.201250 1.094745 8.764426 9.289025 9.606164 12.041515 6.146323 7.107331 6.455153 5.927679 8.952783 8.321797 8.363909 7.965533 10.358037 9.816141 4.375378 6.767793 7.917286 2.545110 0.000000 2.868475 9.507118 2.351666 7.172455 6.879637 4.969174 7.269575 6.717696 8.030479 8.114535 6.005098 8.705714 8.786494 4.698393 6.303533 3.473355 8.256519 2.207014 3.939073 9.008293 8.530560 1.097940 3.440983 2.157976 3.834846 7.683810 6.247445 8.914367 7.558948 7.710946 8.990131 8.053517 9.517370 9.642583 8.146904 8.812479 2.570041 5.034957 10.090111 9.329936 0.000000 3.052444 6.191356 4.569791 4.651397 6.577247 5.893012 8.213480 4.978273 5.733749 4.998822 5.224548 5.892359 5.197670 4.709057 6.888234 3.452978 7.733212 3.930349 2.179611 8.939878 9.110928 3.457762 1.096716 2.186101 3.512314 6.022031 4.420535 6.720638 5.809279 4.485892 6.064689 5.170725 6.892233 5.859058 4.342751 7.775849 5.023866 2.514960 9.870457 10.149360 4.337916 0.000000 2.472266 9.831037 2.889283 7.680398 8.418909 7.186061 9.520261 7.284207 8.946623 8.043679 7.239890 9.518095 8.694104 6.383564 8.351550 5.055715 9.669674 4.490045 4.736214 10.697420 10.588824 3.416604 3.729011 2.917302 1.099280 8.142120 6.395204 9.769204 8.888893 7.244696 8.893665 8.939983 10.533215 9.233902 8.036426 9.902911 5.210571 5.593282 11.691176 11.519260 3.420098 3.993227 0.000000 2.521070 8.774639 3.776341 7.020449 8.518716 7.620365 9.989644 6.931724 8.321616 7.131391 7.197207 8.663254 7.552170 6.566922 8.708768 5.218907 9.699627 5.092998 4.409580 10.870940 10.960258 4.117611 3.225008 3.027751 1.100558 7.814232 6.033631 9.177543 8.441932 6.283375 8.042254 8.054467 9.713746 7.970952 6.813987 9.763682 6.037472 5.007715 11.817119 11.967472 4.476279 2.971956 1.825600 0.000000 2.469887 10.474035 3.076062 8.699858 9.888359 8.676289 11.076171 8.555291 9.943519 8.911207 8.634707 10.274491 9.301111 7.808467 9.871998 6.394889 11.139920 5.899304 5.807799 12.224909 12.153897 4.659423 4.536444 3.830428 1.099799 9.460668 7.681305 10.837433 9.955137 8.091022 9.836065 9.585377 11.291315 9.741608 8.507477 11.311172 6.701468 6.560740 13.216589 13.104981 4.586536 4.415384 1.817252 1.822836 0.000000 C18H20N4O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.28319999999974 AuxInfo=1/0/N:25,20,18,19,22,23,21,17,9,10,12,13,8,16,24,11,14,15,7,6,4,5,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,25.3/rA:45S3OO1NNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;s4;s4;s4;s5s8;s2s9;s2s10;s6s11;s5s6s7;s14;s5;s16;s16;s17;s7s20;s18;s19;s1s22s23;s1;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2537768 0.1162729 0.0845327 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= 18915 NPrTT= 95850 LenC2= 15655 LenP2D= 48202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.79D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 281 281 281 281 282 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1463.29919973363 -1462.20271928561 1.096480448021 -1460.68187649433 1.520842791283 -1463.50610718981 -2.824230695480 -1463.79159560676 -0.285488416949 -1463.82269765723 -0.031102050468 -1463.83845640040 -0.015758743175 -1463.83844036292 0.000016037479 -1463.84033439218 -0.001894029262 -1463.84174795700 -0.001413564819 -1463.84381325319 -0.002065296190 -1463.84404416194 -0.000230908744 -1463.84416748225 -0.000123320318 -1463.84417690279 -0.000009420533 -1463.84405733333 0.000119569454 -1463.84406694568 -0.000009612344 -1463.84405656172 0.000010383961 -1463.84406858345 -0.000012021736 -1463.84406915827 -0.000000574820 -1463.84406916857 -0.000000010300 -1463.84406916908 -0.000000000503 -1463.84406916919 -0.000000000110 -1463.84406916918 0.000000000004 -1463.84406917 23 1.457728784289e+03 -7.914055118881e+03 2.749005772348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523344 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= 720000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 1.06D+03 2.09D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 2.58D+02 3.25D+00. 135 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 1.30D+00 2.02D-01. 135 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 9.60D-04 5.03D-03. 106 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 1.72D-07 3.23D-05. 15 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 1.87D-11 3.88D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 2.88D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 664 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.246 44.620 266.150 -2.881 24.731 153.602 745.722 64.189 539.196 -34.651 84.027 276.675 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7292.200S Sat Nov 4 06:50:27 2017 -88.18800 -18.77328 -18.72126 -14.10134 -14.02455 -14.02143 -14.00118 -10.00437 -9.98679 -9.96395 -9.96306 -9.96232 -9.95587 -9.95519 -9.95375 -9.94358 -9.94351 -9.94111 -9.94029 -9.93048 -9.92689 -9.92663 -9.91626 -9.91376 -9.91261 -7.78457 -5.80494 -5.80359 -5.79716 -0.97793 -0.94760 -0.87850 -0.87467 -0.86577 -0.85794 -0.79342 -0.74465 -0.73436 -0.71692 -0.71000 -0.68793 -0.68501 -0.67272 -0.62723 -0.61474 -0.60596 -0.60240 -0.58341 -0.56431 -0.56100 -0.52960 -0.52050 -0.50367 -0.48245 -0.47589 -0.47150 -0.45329 -0.44239 -0.43858 -0.43776 -0.43355 -0.42243 -0.41920 -0.41466 -0.40368 -0.39920 -0.39570 -0.38786 -0.38402 -0.38231 -0.37972 -0.37845 -0.36735 -0.36509 -0.36024 -0.34672 -0.33569 -0.33410 -0.32829 -0.32496 -0.32323 -0.31253 -0.30327 -0.27247 -0.26788 -0.24016 -0.23792 -0.22716 -0.22508 -0.21923 -0.21043 -0.19915 -0.19606 -0.17888 -0.10423 -0.07178 -0.05393 -0.04732 -0.01843 -0.01714 -0.00383 0.01216 0.04184 0.04911 0.05085 0.07088 0.07693 0.07883 0.08469 0.08880 0.09504 0.09957 0.10174 0.10338 0.10613 0.11396 0.12065 0.12511 0.13510 0.13727 0.14136 0.14522 0.14829 0.15383 0.15674 0.16180 0.16373 0.16604 0.17429 0.17935 0.18426 0.18664 0.19347 0.19851 0.20517 0.20936 0.21217 0.21695 0.22013 0.22475 0.23120 0.23436 0.24475 0.24847 0.25706 0.25931 0.26383 0.26949 0.27875 0.28256 0.28324 0.29510 0.30078 0.30393 0.30831 0.31591 0.31791 0.32168 0.32429 0.32918 0.32999 0.33778 0.34556 0.34685 0.35175 0.35665 0.35999 0.36731 0.37037 0.37370 0.38508 0.38888 0.39446 0.40083 0.40335 0.40768 0.41641 0.41953 0.42741 0.43644 0.43811 0.44621 0.45962 0.47084 0.47520 0.47665 0.48425 0.49839 0.50182 0.50931 0.52696 0.53713 0.53969 0.55295 0.56008 0.56625 0.58422 0.59546 0.60315 0.60991 0.62151 0.62861 0.65208 0.65525 0.66301 0.67154 0.68485 0.69123 0.70877 0.71208 0.72545 0.72863 0.75435 0.76643 0.77749 0.78648 0.81090 0.81996 0.82286 0.83291 0.84340 0.86849 0.87669 0.88245 0.88963 0.89062 0.89861 0.91270 0.92751 0.93486 0.95672 0.96411 0.97527 0.98663 0.99431 1.00336 1.00989 1.01782 1.04491 1.05169 1.06535 1.06818 1.07992 1.08194 1.09304 1.10023 1.10283 1.11518 1.12089 1.15976 1.16275 1.16480 1.17144 1.20560 1.21557 1.23685 1.25497 1.28935 1.32357 1.34516 1.40265 1.42139 1.44492 1.47977 1.50312 1.52522 1.54844 1.59080 1.69831 5.07578 5.11839 5.13263 7.45849 22.31179 22.36791 22.44762 22.45925 22.49412 22.51393 22.52980 22.53861 22.57193 22.57479 22.59528 22.61954 22.64663 22.65521 22.67271 22.71992 22.73606 22.78773 31.44548 31.49919 31.51487 31.57461 41.45698 41.50941 191.71172 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.648910 -0.242359 -0.618725 -0.095600 -0.269494 -0.025109 0.068249 -0.522397 -0.339495 -0.343117 0.362508 -0.326512 -0.319526 -0.064863 -0.108112 0.319964 -0.146191 -0.368899 -0.395773 -0.195015 -0.334835 -0.245478 -0.271563 -0.202379 -0.802295 0.214989 0.259638 0.186642 0.238434 0.213101 0.199607 0.199611 0.221274 0.220461 0.193440 0.253952 0.286731 0.306146 0.238318 0.253285 0.308632 0.240870 0.289059 0.244116 0.269797 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 S O O N N N N C C C C C C C C C C C C C C C C C C 0.648910 -0.242359 -0.618725 -0.095600 -0.269494 -0.025109 0.068249 -0.047769 0.085581 0.069591 0.362508 0.094374 0.094375 -0.064863 -0.108112 0.319964 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