Gaussian 09 GINC-KIMIK2068 CBGUSER 000290025 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.29919999999976 0 1 AuxInfo=1/0/N:24,25,22,23,21,19,20,16,14,15,18,17,8,12,13,11,10,7,9,6,5,4,2,3,1/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:41SO1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5;s7;s1s6;s6s8;s5;s4;s6;s7;s9;s10;s11;s12s17;s11;s13;s13;s14s19;s15s20;s12;s16s21;s8;s8;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23229.inp" -scrdir="/scratch/" chk=000290025.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290025 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 16 16 12 12 12 12 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 24 24 24 25 2 3 4 9 5 12 7 11 9 10 13 8 14 10 26 27 15 16 17 19 18 24 20 21 22 28 23 29 25 30 18 31 32 22 33 23 34 25 35 36 37 38 39 40 41 1.4706 1.4566 1.7368 1.7488 1.4355 1.3866 1.4388 1.425 1.4288 1.4434 1.4265 1.5043 1.3839 1.5009 1.1162 1.1214 1.3802 1.3791 1.434 1.4264 1.4365 1.4865 1.4301 1.4315 1.4172 1.0917 1.4203 1.1011 1.4217 1.0902 1.3646 1.0916 1.0892 1.3725 1.0892 1.3713 1.091 1.3693 1.0889 1.0882 1.0887 1.1028 1.1154 1.0958 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 4 4 7 9 9 10 5 5 8 7 7 7 10 10 26 1 1 6 6 6 8 5 5 17 4 4 18 6 6 20 7 7 22 9 9 23 10 10 25 11 11 18 12 12 17 11 11 22 13 13 23 13 13 25 14 14 19 15 15 20 12 12 12 38 38 39 16 16 21 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 3 4 9 4 9 9 5 12 12 7 11 11 10 13 13 8 14 14 10 26 27 26 27 27 6 15 15 8 16 16 17 19 19 18 24 24 20 21 21 22 28 28 23 29 29 25 30 30 18 31 31 17 32 32 22 33 33 23 34 34 25 35 35 19 36 36 20 37 37 38 39 40 39 40 40 21 41 41 115.3153 107.1715 103.7139 110.2501 111.5916 108.3888 122.0198 118.178 119.617 125.2337 117.9776 116.7584 125.1658 117.7744 117.0558 123.3538 119.9649 116.5372 110.9588 108.5916 114.0953 110.3348 112.133 100.154 125.3255 114.042 119.9899 121.6276 120.17 118.0048 119.5712 120.9626 119.4384 120.0466 123.4183 116.5295 120.1201 120.5522 119.3276 121.7579 119.9168 118.3123 121.629 120.8431 117.4727 121.4549 120.4793 118.0515 120.3756 118.5946 121.006 120.1961 118.6918 121.0788 120.1394 118.8989 120.9614 120.3782 118.7261 120.8953 120.2768 118.6753 121.0467 119.2929 119.2932 121.385 119.3218 119.1672 121.4688 112.4131 111.711 113.7587 104.3796 107.0323 106.9352 119.6232 118.9755 121.3783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 4 4 1 1 12 12 1 1 5 5 4 4 11 11 4 4 7 7 10 10 13 13 9 9 13 13 9 9 10 10 5 5 5 14 14 14 5 5 8 8 7 7 26 26 27 27 1 1 6 6 6 6 8 8 5 5 19 19 5 5 17 17 4 4 24 24 4 4 4 18 18 18 6 6 21 21 6 6 20 20 7 7 28 28 9 9 29 29 10 10 30 30 11 11 31 31 11 11 33 33 13 13 34 34 13 13 35 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 12 12 12 12 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 8 8 8 8 8 8 14 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 24 24 24 24 24 24 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 18 18 18 18 22 22 22 22 23 23 23 23 25 25 25 25 5 12 5 12 5 12 6 15 6 15 6 15 7 11 7 11 18 24 18 24 8 14 8 14 17 19 17 19 1 15 1 15 8 16 8 16 20 21 20 21 10 26 27 10 26 27 22 28 22 28 6 16 6 16 6 16 23 29 23 29 25 30 25 30 18 31 18 31 22 33 22 33 17 32 17 32 38 39 40 38 39 40 23 34 23 34 25 35 25 35 19 36 19 36 20 37 20 37 21 41 21 41 12 32 12 32 14 36 14 36 15 37 15 37 16 41 16 41 150.5631 -24.4695 -83.2065 101.7609 39.204 -135.8286 155.7499 -15.0029 31.0039 -139.7489 -90.5859 98.6613 24.9506 -157.1237 -160.0864 17.8394 162.8691 -16.2394 -12.2866 168.605 13.7994 -170.7171 -164.149 11.3345 -11.4048 170.5244 166.6978 -11.373 19.9526 -169.8027 -160.796 9.4487 14.6507 -170.5587 -164.6056 10.185 -8.9439 171.1566 170.3689 -9.5305 -106.4176 132.1521 21.4083 77.9556 -43.4747 -154.2185 -4.0328 177.3012 171.7509 -6.9151 58.108 -116.7912 178.5096 3.6103 -70.7764 114.3243 168.061 -9.1675 -3.2323 179.5391 -3.9914 177.4069 170.9851 -7.6166 -0.6324 -178.8729 177.4682 -0.7724 3.9581 -176.2528 -174.1153 5.6738 -0.0596 -177.9851 179.1087 1.1832 -50.3975 66.5626 -172.2503 130.465 -112.5748 8.6123 2.1494 -177.6305 -177.9499 2.2702 2.6197 -176.9898 -177.2805 3.11 -3.8107 178.1197 174.876 -3.1937 -3.8193 178.5051 173.4988 -4.1767 -3.2999 178.4243 175.3346 -2.9412 6.5471 -175.5776 -175.2553 2.6199 3.8298 -178.1423 -175.9549 2.073 4.2967 -178.083 -175.9282 1.6921 3.9619 -177.8048 -176.438 1.7953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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= 17391 NPrTT= 88982 LenC2= 15631 LenP2D= 49730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.44D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00616 0.01341 0.01392 0.01500 0.01517 0.01583 0.01675 0.01715 0.01721 0.01762 0.01814 0.01833 0.01919 0.01963 0.01987 0.02002 0.02017 0.02036 0.02071 0.02099 0.02107 0.02114 0.02126 0.02136 0.02157 0.02187 0.02249 0.02255 0.02275 0.02309 0.03862 0.06415 0.07151 0.07361 0.08048 0.09310 0.10037 0.10830 0.11838 0.15201 0.15345 0.15750 0.15937 0.15971 0.15978 0.15980 0.15990 0.15993 0.15994 0.15996 0.16000 0.16003 0.16013 0.16077 0.16225 0.16847 0.18537 0.20456 0.22058 0.22103 0.22245 0.22523 0.23396 0.23519 0.23735 0.24378 0.24415 0.24709 0.24888 0.25871 0.28128 0.29520 0.31142 0.31737 0.31853 0.31955 0.32084 0.32726 0.33269 0.33598 0.33618 0.34127 0.34602 0.34630 0.34698 0.34755 0.34866 0.34909 0.34934 0.34957 0.34967 0.35008 0.35196 0.36937 0.37402 0.37885 0.38677 0.39506 0.39820 0.40208 0.40391 0.40838 0.41555 0.42158 0.42927 0.45297 0.47097 0.47696 0.47985 0.49386 0.49654 0.49989 0.50597 0.54876 0.65238 0.90021 RFO step: Lambda=-2.93463928D-07. 1 2 0.00140473 0.00000080 0.00000067 0.00000054 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.09659 3.09424 3.67723 3.72458 2.72761 2.65395 2.73035 2.75809 2.71280 2.72656 2.76050 2.89953 2.65503 2.87375 2.08822 2.08540 2.62712 2.64918 2.70481 2.70269 2.71890 2.86976 2.70792 2.70799 2.68812 2.07225 2.69600 2.07046 2.69507 2.07204 2.62319 2.07116 2.07049 2.63397 2.07122 2.63169 2.07149 2.63113 2.07119 2.06891 2.06792 2.08132 2.08423 2.08714 2.06912 2.02309 1.84075 1.78572 1.96454 1.93037 1.90820 2.10835 2.00177 2.16603 2.20664 2.02029 2.05464 2.20557 2.01003 2.06743 2.16311 2.07661 2.03944 1.96324 1.86777 1.95871 1.87958 1.94594 1.84073 2.19284 1.91178 2.16253 2.12322 2.07947 2.07720 2.08544 2.10034 2.09656 2.03519 2.20479 2.04321 2.10142 2.08983 2.09192 2.14107 2.06393 2.07756 2.08666 2.08085 2.11399 2.13374 2.07077 2.07846 2.11191 2.06981 2.10074 2.12330 2.05566 2.10350 2.10173 2.07042 2.11075 2.11592 2.06617 2.10109 2.10436 2.07012 2.10870 2.07941 2.09438 2.10791 2.08568 2.08411 2.11263 1.96609 1.94460 1.90065 1.85456 1.89647 1.89977 2.08649 2.09090 2.10538 2.52193 -0.49763 -1.53946 1.72416 0.61315 -2.40641 2.90276 -0.05263 0.73765 -2.21775 -1.43507 1.89272 0.43799 -2.76635 -2.83757 0.24127 2.85881 -0.28473 -0.15616 2.98348 0.18923 -3.05177 -2.88851 0.15368 -0.14195 3.04356 2.94262 -0.15506 0.31317 -3.04021 -2.84784 0.08196 0.17035 -3.05928 -2.95125 0.10230 -0.07861 3.06978 3.04520 -0.08960 -1.94040 2.28199 0.27079 1.29866 -0.76214 -2.77334 -0.04687 3.13306 3.00230 -0.10094 1.16381 -1.88985 -3.06556 0.16397 -1.05421 2.17532 2.94083 -0.13909 -0.01848 -3.09840 -0.04100 3.12302 3.01489 -0.10427 -0.02903 -3.12991 3.06874 -0.03214 0.04560 -3.12156 -3.05179 0.06423 -0.03339 -3.13405 3.10997 0.00931 -0.57162 1.51074 -2.67678 2.56801 -1.63281 0.46285 0.01448 -3.12997 -3.13391 0.00483 0.01331 -3.12983 -3.12153 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-0.00010 -0.00008 -0.00012 0.00016 0.00000 0.00058 0.00042 0.00163 0.00152 0.00150 0.00117 0.00105 0.00103 -0.00006 -0.00001 -0.00039 -0.00034 0.00029 0.00007 0.00063 0.00040 0.00002 0.00008 -0.00003 0.00003 -0.00057 -0.00037 -0.00102 -0.00082 -0.00022 -0.00004 -0.00039 -0.00021 0.00002 0.00018 -0.00024 -0.00007 0.00010 0.00004 0.00015 0.00009 0.00053 0.00033 0.00048 0.00028 0.00004 -0.00014 0.00027 0.00008 3.09727 3.09474 3.67695 3.72408 2.72757 2.65373 2.73024 2.75806 2.71286 2.72654 2.76048 2.89938 2.65503 2.87367 2.08825 2.08545 2.62703 2.64913 2.70489 2.70267 2.71899 2.86958 2.70794 2.70796 2.68814 2.07224 2.69614 2.07042 2.69509 2.07203 2.62318 2.07117 2.07048 2.63401 2.07122 2.63164 2.07151 2.63114 2.07119 2.06892 2.06791 2.08130 2.08431 2.08711 2.06912 2.02267 1.84077 1.78595 1.96487 1.93062 1.90774 2.10805 2.00184 2.16625 2.20665 2.02016 2.05476 2.20562 2.01001 2.06739 2.16298 2.07657 2.03961 1.96323 1.86794 1.95883 1.87972 1.94565 1.84061 2.19233 1.91206 2.16263 2.12301 2.07951 2.07736 2.08541 2.10028 2.09666 2.03513 2.20459 2.04346 2.10135 2.08986 2.09196 2.14101 2.06397 2.07758 2.08654 2.08095 2.11399 2.13370 2.07083 2.07843 2.11201 2.06972 2.10072 2.12318 2.05572 2.10356 2.10167 2.07051 2.11072 2.11598 2.06618 2.10102 2.10431 2.07020 2.10867 2.07949 2.09434 2.10787 2.08569 2.08417 2.11256 1.96621 1.94461 1.90068 1.85441 1.89650 1.89973 2.08652 2.09088 2.10537 2.52187 -0.49754 -1.53981 1.72396 0.61302 -2.40639 2.90109 -0.05356 0.73621 -2.21845 -1.43678 1.89175 0.43851 -2.76597 -2.83724 0.24147 2.85833 -0.28568 -0.15645 2.98272 0.18937 -3.05167 -2.88823 0.15391 -0.14192 3.04357 2.94252 -0.15518 0.31478 -3.03943 -2.84669 0.08228 0.17027 -3.05950 -2.95086 0.10256 -0.07896 3.06976 3.04443 -0.09004 -1.94063 2.28148 0.27026 1.29847 -0.76260 -2.77382 -0.04706 3.13292 3.00206 -0.10114 1.16292 -1.89060 -3.06615 0.16351 -1.05502 2.17465 2.94017 -0.13930 -0.01834 -3.09782 -0.04094 3.12325 3.01481 -0.10418 -0.02913 -3.12977 3.06866 -0.03198 0.04554 -3.12166 -3.05187 0.06411 -0.03323 -3.13405 3.11055 0.00974 -0.56998 1.51226 -2.67528 2.56918 -1.63176 0.46389 0.01443 -3.12997 -3.13430 0.00448 0.01360 -3.12976 -3.12090 0.01892 -0.06624 3.13346 3.03668 -0.04681 -0.05270 3.13049 3.02556 -0.07443 -0.03725 3.13506 3.08165 -0.02923 0.12293 -3.06054 -3.06034 0.03937 0.06568 -3.13447 -3.04970 0.03333 0.05381 -3.13007 -3.08492 0.01438 0.05021 -3.12235 -3.08957 0.02104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000305 0.000028 0.006195 0.001405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.325771e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 4 4 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 24 24 24 25 2 3 4 9 5 12 7 11 9 10 13 8 14 10 26 27 15 16 17 19 18 24 20 21 22 28 23 29 25 30 18 31 32 22 33 23 34 25 35 36 37 38 39 40 41 1.6386 1.6374 1.9459 1.971 1.4434 1.4044 1.4448 1.4595 1.4356 1.4428 1.4608 1.5344 1.405 1.5207 1.105 1.1035 1.3902 1.4019 1.4313 1.4302 1.4388 1.5186 1.433 1.433 1.4225 1.0966 1.4267 1.0956 1.4262 1.0965 1.3881 1.096 1.0957 1.3938 1.096 1.3926 1.0962 1.3923 1.096 1.0948 1.0943 1.1014 1.1029 1.1045 1.0949 -DE/DX = 0.0003|-DE/DX = 0.0002|-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 = -0.0001|-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 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 2 2 2 3 3 4 1 1 5 4 4 7 9 9 10 5 5 8 7 7 7 10 10 26 1 1 6 6 6 8 5 5 17 4 4 18 6 6 20 7 7 22 9 9 23 10 10 25 11 11 18 12 12 17 11 11 22 13 13 23 13 13 25 14 14 19 15 15 20 12 12 12 38 38 39 16 16 21 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 3 4 9 4 9 9 5 12 12 7 11 11 10 13 13 8 14 14 10 26 27 26 27 27 6 15 15 8 16 16 17 19 19 18 24 24 20 21 21 22 28 28 23 29 29 25 30 30 18 31 31 17 32 32 22 33 33 23 34 34 25 35 35 19 36 36 20 37 37 38 39 40 39 40 40 21 41 41 115.9143 105.4674 102.3144 112.5599 110.6022 109.3315 120.7997 114.6932 124.1045 126.4312 115.7542 117.7222 126.3696 115.1662 118.4553 123.9371 118.9811 116.8515 112.4855 107.0152 112.2257 107.6919 111.4939 105.4662 125.6406 109.5366 123.9039 121.6514 119.145 119.0147 119.4872 120.3407 120.1242 116.6076 126.325 117.0673 120.4026 119.7383 119.858 122.6744 118.2545 119.0353 119.5567 119.2239 121.1228 122.2545 118.6465 119.0867 121.0037 118.5911 120.3638 121.656 117.7805 120.5215 120.4201 118.6265 120.9369 121.2332 118.3829 120.3837 120.5709 118.6093 120.8198 119.1416 119.9989 120.7745 119.5008 119.4108 121.0449 112.6489 111.4175 108.899 106.2586 108.66 108.8488 119.5471 119.8 120.6295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2 2 3 3 9 9 2 2 3 3 4 4 1 1 12 12 1 1 5 5 4 4 11 11 4 4 7 7 10 10 13 13 9 9 13 13 9 9 10 10 5 5 5 14 14 14 5 5 8 8 7 7 26 26 27 27 1 1 6 6 6 6 8 8 5 5 19 19 5 5 17 17 4 4 24 24 4 4 4 18 18 18 6 6 21 21 6 6 20 20 7 7 28 28 9 9 29 29 10 10 30 30 11 11 31 31 11 11 33 33 13 13 34 34 13 13 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 12 12 12 12 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 8 8 8 8 8 8 14 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 24 24 24 24 24 24 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 18 18 18 18 22 22 22 22 23 23 23 23 25 25 25 5 12 5 12 5 12 6 15 6 15 6 15 7 11 7 11 18 24 18 24 8 14 8 14 17 19 17 19 1 15 1 15 8 16 8 16 20 21 20 21 10 26 27 10 26 27 22 28 22 28 6 16 6 16 6 16 23 29 23 29 25 30 25 30 18 31 18 31 22 33 22 33 17 32 17 32 38 39 40 38 39 40 23 34 23 34 25 35 25 35 19 36 19 36 20 37 20 37 21 41 21 41 12 32 12 32 14 36 14 36 15 37 15 37 16 41 16 144.4962 -28.5119 -88.2046 98.7874 35.1311 -137.877 166.3159 -3.0156 42.2641 -127.0674 -82.2235 108.445 25.0953 -158.5003 -162.5807 13.8238 163.798 -16.3141 -8.9474 170.9406 10.842 -174.8534 -165.4996 8.805 -8.1329 174.3834 168.5995 -8.8842 17.9434 -174.1912 -163.1694 4.696 9.7604 -175.2841 -169.0941 5.8614 -4.5039 175.8853 174.477 -5.1339 -111.1765 130.7487 15.5153 74.4075 -43.6673 -158.9006 -2.6856 179.5114 172.0193 -5.7837 66.6814 -108.2806 -175.6436 9.3945 -60.4017 124.6364 168.4972 -7.9691 -1.059 -177.5254 -2.3493 178.936 172.7406 -5.9741 -1.6631 -179.3309 175.8261 -1.8416 2.6127 -178.8521 -174.8549 3.6803 -1.9132 -179.5678 178.1881 0.5336 -32.7512 86.5593 -153.368 147.1363 -93.5532 26.5195 0.8297 -179.3339 -179.5599 0.2765 0.7625 -179.326 -178.8505 1.061 -3.7963 179.5292 173.9903 -2.6843 -2.9869 179.3852 173.4106 -4.2173 -2.1215 179.6281 176.5878 -1.6627 7.0422 -175.3667 -175.3312 2.2599 3.7575 -179.5945 -174.7436 1.9045 3.0527 -179.3592 -176.7804 0.8077 2.8748 -178.8896 -177.0348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.29919999999976 AuxInfo=1/0/N:24,25,22,23,21,19,20,16,14,15,18,17,8,12,13,11,10,7,9,6,5,4,2,3,1/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:41SO1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5;s7;s1s6;s6s8;s5;s4;s6;s7;s9;s10;s11;s12s17;s11;s13;s13;s14s19;s15s20;s12;s16s21;s8;s8;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.470649 0.000000 1.456562 2.473114 0.000000 1.736848 2.586054 2.624777 0.000000 2.778734 3.877132 3.459497 1.435534 0.000000 2.826554 3.871028 3.188228 3.723850 3.664677 0.000000 3.250424 4.611238 3.548134 2.552275 1.438809 3.078479 0.000000 3.073764 4.543034 2.804632 3.108909 2.590961 2.570720 1.504296 0.000000 1.748798 2.537823 2.656044 2.826891 3.225755 1.428813 3.242700 3.071275 0.000000 3.311306 4.644886 3.191139 3.885195 3.518922 1.443444 2.476086 1.500943 2.549649 0.000000 4.039450 4.898607 4.822410 2.451637 1.424956 4.884245 2.438611 3.837563 4.424263 4.764353 0.000000 2.685881 2.885689 3.525322 1.386641 2.439470 5.040482 3.769086 4.418839 3.977549 5.266819 2.815822 0.000000 4.082864 4.872529 4.478995 5.039627 4.925405 1.426536 4.284249 3.830012 2.444612 2.447806 6.010602 6.307402 0.000000 4.580217 5.900247 4.898478 3.786544 2.444249 3.849524 1.383886 2.457282 4.282062 3.137834 2.783258 4.877725 4.764960 0.000000 2.632518 2.688020 3.759672 3.620096 4.133680 2.432716 4.380313 4.417799 1.380248 3.781682 5.092563 4.484510 2.791623 5.285242 0.000000 4.649145 5.947309 4.344281 5.235211 4.735872 2.446719 3.495108 2.469562 3.780468 1.379127 5.876448 6.615162 2.795068 3.742698 4.877697 0.000000 4.516743 5.018075 5.387403 2.817246 2.470527 5.944116 3.749034 5.016431 5.206668 5.974908 1.433955 2.428529 7.088970 4.210459 5.678136 7.172457 0.000000 4.011313 4.218486 4.870709 2.445617 2.827947 6.025670 4.243760 5.233074 5.055147 6.179757 2.428480 1.436505 7.238622 5.045216 5.464677 7.478938 1.364649 0.000000 5.203755 6.167146 5.913727 3.766138 2.481213 5.411060 2.818234 4.307285 5.255900 5.139308 1.426375 4.241991 6.363000 2.407340 5.913867 6.015590 2.470082 3.719169 0.000000 4.532587 4.934601 5.220168 5.525931 5.576694 2.475407 5.229106 5.013031 2.816880 3.763266 6.528621 6.631280 1.430090 5.720981 2.409456 4.222570 7.441909 7.522861 6.934609 0.000000 5.266593 6.176025 5.390695 6.171124 5.876606 2.482013 4.951150 4.305709 3.761704 2.819040 6.942491 7.502734 1.431526 5.179114 4.221037 2.412596 8.146555 8.403948 7.097621 2.469794 0.000000 5.415337 6.577185 5.947089 4.277336 2.850033 4.967665 2.447033 3.784638 5.182362 4.475485 2.425713 5.083807 5.798927 1.417164 5.974974 5.101603 3.724382 4.850000 1.372462 6.547065 6.293019 0.000000 3.980477 4.046295 4.950219 4.944633 5.237146 2.840252 5.254754 5.243155 2.445096 4.273057 6.111421 5.852457 2.430884 5.920584 1.420314 5.069746 6.801197 6.734034 6.708759 1.371327 3.726600 6.596957 0.000000 3.064207 2.654385 3.704233 2.530379 3.824711 5.802497 5.035742 5.390321 4.596059 6.142372 4.299393 1.486481 7.032272 6.247841 4.942790 7.493377 3.750104 2.486103 5.724936 7.248126 8.276058 6.553026 6.347428 0.000000 5.486523 6.613123 5.323821 6.254721 5.812709 2.847936 4.653727 3.792954 4.268482 2.443248 6.904312 7.634970 2.429149 4.776376 5.065415 1.421685 8.197690 8.515513 6.973104 3.723430 1.369288 6.019370 4.858891 8.469116 0.000000 4.107604 5.574149 3.600538 4.025952 3.361397 3.489654 2.139933 1.116151 4.160818 2.159390 4.421733 5.243425 4.593995 2.625591 5.507614 2.543132 5.633036 5.945641 4.672836 5.885060 4.774277 3.964498 6.255853 6.216052 3.959484 0.000000 2.584367 4.004525 1.910012 2.824325 2.789544 2.988874 2.213119 1.121418 3.137650 2.186027 4.129896 4.009075 4.345754 3.394394 4.500953 3.195906 5.074454 5.011122 4.880670 5.441883 4.940324 4.602526 5.508437 4.741762 4.486485 1.716013 0.000000 5.225623 6.607134 5.358833 4.686621 3.436845 3.984288 2.147993 2.634483 4.740301 3.043741 3.873877 5.859884 4.708392 1.091681 5.785374 3.227344 5.298512 6.112834 3.382529 5.806386 4.812729 2.160468 6.247199 7.173821 4.201954 2.478831 3.694676 0.000000 2.743023 2.241562 4.022122 3.601527 4.374611 3.440176 4.936697 5.109309 2.162351 4.699282 5.196024 4.138528 3.890480 5.916740 1.101071 5.879699 5.502174 5.095705 6.167807 3.385854 5.318003 6.459222 2.161610 4.380570 6.147529 6.222991 5.039967 6.551201 0.000000 5.300992 6.674570 4.799845 5.717835 5.107322 3.441661 3.757622 2.669037 4.684209 2.148433 6.182046 7.063688 3.884310 3.844133 5.866975 1.090194 7.503074 7.863755 6.219013 5.310460 3.382861 5.210986 6.141007 7.968464 2.160429 2.259723 3.364477 3.152272 6.826991 0.000000 5.595491 6.037152 6.476689 3.906724 3.450182 6.897871 4.605644 5.955789 6.201156 6.913122 2.178601 3.428154 7.976090 4.819575 6.588242 8.053123 1.091642 2.142132 2.672611 8.279563 9.002807 4.038065 7.632408 4.626624 9.054661 6.493286 6.086260 5.884058 6.381960 8.347004 0.000000 4.845448 4.804117 5.675265 3.418807 3.915191 7.032067 5.325232 6.277781 5.978424 7.232440 3.425663 2.179980 8.228108 6.103392 6.269307 8.543426 2.140855 1.089214 4.606771 8.429195 9.431932 5.819483 7.544434 2.650079 9.576263 6.969419 5.977789 7.174786 5.756552 8.924258 2.489622 0.000000 6.137516 6.979651 6.911214 4.616361 3.455608 6.429438 3.906775 5.392988 6.212260 6.212680 2.173097 4.852715 7.318692 3.405812 6.745300 7.060338 2.676032 4.036553 1.089155 7.790798 8.058711 2.146616 7.501568 6.298117 7.972148 5.719347 5.941062 4.292157 6.907428 7.246929 2.415480 4.741857 0.000000 5.617133 5.961114 6.260873 6.604011 6.595981 3.453597 6.180237 5.951307 3.907266 4.616260 7.486976 7.698805 2.176037 6.534319 3.409424 4.829791 8.419685 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0.11775 1.17434 0.81380 0.75298 0.37397 0.85324 0.90735 0.84192 -0.01492 -0.09548 -0.07109 1.17412 0.81404 0.70499 0.82172 0.87278 0.95967 0.89588 0.13189 0.36891 0.15688 1.17420 0.81362 0.74066 0.56417 0.85781 0.92601 0.89219 0.14386 0.12785 0.03035 1.17435 0.81376 0.75879 0.34734 0.91620 0.86074 0.82250 -0.13172 -0.09591 -0.01377 1.17431 0.81378 0.75532 0.43679 0.89453 0.90752 0.82306 -0.19692 -0.06857 0.02715 1.17440 0.81383 0.76203 0.38877 0.90190 0.90399 0.77673 -0.25303 -0.03975 0.12684 1.17432 0.81377 0.75643 0.43776 0.90041 0.86242 0.85921 -0.24279 0.06225 -0.04953 1.17435 0.81396 0.75312 0.55811 0.88267 0.91332 0.83386 0.19316 0.11498 0.17573 1.17438 0.81394 0.75667 0.54651 0.89768 0.87551 0.84192 0.10865 0.19445 0.00964 1.17435 0.81398 0.75287 0.56429 0.91160 0.87480 0.84608 0.09031 0.22320 0.23575 1.17438 0.81391 0.75693 0.54828 0.89985 0.90909 0.81251 0.12981 0.17067 0.21925 1.17436 0.81398 0.75210 0.54957 0.91005 0.90974 0.81249 0.16925 0.15669 0.19956 1.17434 0.81396 0.75226 0.56091 0.90870 0.89479 0.82919 0.20050 0.11842 0.21369 1.17438 0.81392 0.75747 0.55779 0.92153 0.84502 0.85207 0.19946 0.15708 0.15567 1.17434 0.81398 0.75231 0.55299 0.91018 0.85774 0.86617 0.15708 0.17102 0.20068 1.17436 0.81409 0.75345 0.52165 0.88332 0.91786 0.82884 0.03632 0.16569 0.15806 1.17435 0.81410 0.75255 0.53251 0.88716 0.86691 0.87778 0.01806 0.15795 0.17396 1.17412 0.81426 0.71870 0.74716 0.94417 0.89039 0.92565 0.22435 0.16591 0.23836 1.17437 0.81409 0.75455 0.51990 0.91670 0.86190 0.84869 0.09765 0.15450 0.10223 0.50946 0.24468 0.49170 0.16968 0.51809 0.23548 0.50403 0.20553 0.51904 0.23798 0.51737 0.23662 0.51748 0.23223 0.51867 0.23231 0.51765 0.23298 0.51861 0.23474 0.51910 0.24615 0.51732 0.23859 0.50633 0.23873 0.49117 0.20522 0.51562 0.26441 0.51899 0.24636 0.0559 -3.7722 3.7653 5.3301 -126.4845 -150.3821 -154.0215 4.4008 -0.8556 9.9171 17.1449 -6.7527 -10.3922 4.4008 -0.8556 9.9171 -16.2643 -99.0765 34.6448 -5.9572 -12.1004 44.7797 -11.6471 -23.5886 28.4044 -35.9358 -4924.3700 -3034.1320 -1268.3931 7.4956 11.9565 -114.7352 91.8528 -23.7156 132.9674 -1343.4280 -1068.0162 -659.8886 24.6246 35.9313 -80.2685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.29919999999976 AuxInfo=1/0/N:24,25,22,23,21,19,20,16,14,15,18,17,8,12,13,11,10,7,9,6,5,4,2,3,1/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:41SO1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5;s7;s1s6;s6s8;s5;s4;s6;s7;s9;s10;s11;s12s17;s11;s13;s13;s14s19;s15s20;s12;s16s21;s8;s8;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638646 0.000000 1.637403 2.776948 0.000000 1.945907 2.858753 2.985369 0.000000 2.957406 4.118995 3.831867 1.443389 0.000000 3.040212 4.185670 3.537301 4.008320 3.879711 0.000000 3.391366 4.847729 3.904225 2.578348 1.444841 3.216554 0.000000 3.148021 4.772449 3.087680 3.168930 2.630052 2.587881 1.534366 0.000000 1.970961 2.819127 2.972705 3.195382 3.516099 1.435552 3.418309 3.102199 0.000000 3.493650 4.963975 3.565684 4.067741 3.629010 1.442833 2.540010 1.520723 2.568864 0.000000 4.249657 5.136935 5.214252 2.458516 1.459519 5.137487 2.485900 3.918811 4.763161 4.895739 0.000000 2.835888 3.065853 3.807200 1.404409 2.515742 5.322587 3.850249 4.521713 4.330370 5.465501 2.884430 0.000000 4.317552 5.184262 4.821977 5.363281 5.183967 1.460791 4.471938 3.900704 2.445043 2.494831 6.316211 6.628974 0.000000 4.754691 6.156952 5.271733 3.820878 2.455335 3.997893 1.404982 2.505130 4.474590 3.188159 2.811899 4.964116 4.977136 0.000000 2.765858 2.801516 3.944458 4.012109 4.496362 2.493979 4.626205 4.480899 1.390211 3.840884 5.551420 4.870468 2.839008 5.591683 0.000000 4.872557 6.322164 4.756015 5.411740 4.806584 2.453007 3.517582 2.519119 3.810245 1.401888 5.943369 6.813551 2.825157 3.705661 4.944439 0.000000 4.700487 5.210245 5.733509 2.797580 2.497088 6.195106 3.788954 5.091869 5.550735 6.107202 1.431322 2.468473 7.391081 4.237832 6.143293 7.251381 0.000000 4.163896 4.379228 5.161753 2.419184 2.866114 6.284757 4.292779 5.312732 5.399973 6.335606 2.454066 1.438780 7.544160 5.091072 5.895287 7.608532 1.388134 0.000000 5.418483 6.414027 6.311018 3.781360 2.506898 5.648267 2.861067 4.380134 5.573716 5.242174 1.430200 4.314416 6.666045 2.428442 6.386949 6.025767 2.479700 3.753001 0.000000 4.727908 5.156588 5.478208 5.886406 5.899319 2.511175 5.465248 5.084862 2.798929 3.809776 6.935312 6.989902 1.432968 6.019230 2.435478 4.257335 7.846655 7.903520 7.368855 0.000000 5.514565 6.529539 5.770268 6.447828 6.061713 2.502830 5.077152 4.373223 3.768470 2.861405 7.149971 7.784741 1.433006 5.299215 4.271418 2.435367 8.356655 8.642309 7.281481 2.480229 0.000000 5.622362 6.839849 6.342244 4.310770 2.874340 5.161026 2.481005 3.842923 5.442836 4.541787 2.450916 5.173741 6.061298 1.422493 6.387290 5.059676 3.753458 4.900608 1.393839 6.936608 6.434749 0.000000 4.133702 4.170075 5.143621 5.336149 5.613871 2.895226 5.527301 5.322090 2.434088 4.333570 6.598781 6.242768 2.462183 6.272334 1.426664 5.126961 7.292016 7.179861 7.234842 1.392631 3.761721 7.067493 0.000000 3.191506 2.797695 3.917532 2.608693 3.937764 6.109004 5.157446 5.535843 4.945654 6.391801 4.399385 1.518610 7.373124 6.375007 5.277546 7.770051 3.819549 2.522840 5.828205 7.591827 8.608362 6.678082 6.688233 0.000000 5.739573 7.006683 5.738010 6.476862 5.921152 2.866655 4.708828 3.849533 4.295442 2.476542 7.009081 7.871414 2.453907 4.780966 5.134633 1.426170 8.312787 8.682535 7.023890 3.756211 1.392335 6.018026 4.915333 8.782927 0.000000 4.153129 5.790813 3.805876 4.041959 3.362418 3.467960 2.137219 1.105040 4.164978 2.134265 4.467420 5.314479 4.626540 2.642591 5.546572 2.549210 5.678632 5.995927 4.711123 5.924869 4.804528 3.989108 6.308109 6.334453 3.974579 0.000000 2.516007 4.141896 2.084720 2.815985 2.780200 2.917397 2.202966 1.103547 3.053436 2.181788 4.176273 4.059992 4.324030 3.419588 4.408701 3.282432 5.120035 5.055646 4.924646 5.382478 4.963312 4.639135 5.428861 4.843146 4.555107 1.757646 0.000000 5.371223 6.854864 5.688349 4.719598 3.443588 4.069783 2.152942 2.650522 4.862895 3.041079 3.906918 5.941942 4.866535 1.096586 6.023210 3.126610 5.330165 6.158511 3.414396 6.048835 4.888165 2.177192 6.534839 7.296851 4.152187 2.469915 3.702016 0.000000 2.743161 2.150020 4.056137 3.942659 4.704118 3.469978 5.135453 5.113488 2.149515 4.716433 5.657406 4.503020 3.932159 6.194465 1.095642 5.914988 5.995716 5.546425 6.651560 3.432675 5.363695 6.868575 2.202650 4.670710 6.199450 6.206497 4.876021 6.760017 0.000000 5.492625 7.038058 5.186918 5.819022 5.092154 3.443380 3.699701 2.692961 4.711569 2.154385 6.145760 7.196068 3.921235 3.692461 5.930300 1.096478 7.485354 7.911798 6.106535 5.352911 3.420933 5.039141 6.201214 8.197155 2.180967 2.249460 3.481228 2.924616 6.852459 0.000000 5.784134 6.217465 6.826593 3.892374 3.483803 7.154705 4.656400 6.041975 6.550675 7.046267 2.179766 3.460932 8.288392 4.856060 7.077799 8.121165 1.096009 2.160153 2.687907 8.711774 9.212524 4.075568 8.160677 4.681384 9.157417 6.553030 6.146078 5.928170 6.913773 8.311299 0.000000 4.993462 4.942675 5.944179 3.405754 3.960316 7.300515 5.382120 6.368946 6.329830 7.400139 3.449132 2.177159 8.542880 6.152991 6.704138 8.687916 2.161527 1.095654 4.636330 8.819030 9.682548 5.869210 7.998248 2.668112 9.757750 7.032892 6.041253 7.225100 6.221634 8.988634 2.498873 0.000000 6.366117 7.229422 7.310620 4.635082 3.490750 6.688101 3.955906 5.471204 6.559817 6.324117 2.179176 4.924154 7.650392 3.431657 7.271747 7.069761 2.688772 4.072732 1.096042 8.277024 8.259869 2.171374 8.093624 6.395925 8.024709 5.760254 5.992177 4.330282 7.464032 7.123690 2.430288 4.768986 0.000000 5.816918 6.178493 6.515593 6.968200 6.924651 3.493059 6.426616 6.035524 3.894767 4.670741 7.905348 8.063692 2.179086 6.850433 3.435278 4.868421 8.837676 8.942092 8.238884 1.096186 2.681969 7.732590 2.164556 8.658520 4.070306 6.799920 6.391313 6.779909 4.349045 5.943136 9.662441 9.850204 9.112106 0.000000 6.456160 7.334779 6.751748 7.440872 7.067151 3.488683 6.115402 5.466885 4.624711 3.957025 8.099549 8.748845 2.181493 6.254214 4.880779 3.437780 9.291622 9.592035 8.175391 2.685996 1.096028 7.310464 4.075563 9.542055 2.168772 5.876675 6.050436 5.806164 5.957248 4.335815 10.115923 10.617925 9.110695 2.420169 0.000000 6.673823 7.896357 7.360721 5.404566 3.968626 5.923693 3.461836 4.687989 6.347089 5.250355 3.449450 6.242969 6.665294 2.186192 7.257243 5.530961 4.644484 5.876494 2.168641 7.553860 6.859747 1.094819 7.803467 7.753255 6.370689 4.680698 5.569521 2.502533 7.796682 5.410302 4.781338 6.793812 2.517677 8.251796 7.652784 0.000000 4.929575 4.643468 6.001889 6.109008 6.472656 3.989252 6.512278 6.387178 3.420237 5.427099 7.355975 6.861740 3.459432 7.237822 2.183152 6.194042 7.923475 7.753965 8.009306 2.169961 4.648496 7.931371 1.094294 7.184594 5.887635 7.389049 6.456486 7.539847 2.531349 7.275096 8.739672 8.483631 8.796844 2.511455 4.775762 8.648130 0.000000 2.900841 2.620363 3.201271 2.842118 4.226718 5.925619 5.234113 5.305753 4.821075 6.149360 4.961451 2.192577 7.215109 6.550916 5.258724 7.496870 4.608450 3.407199 6.374009 7.508904 8.405881 7.058032 6.677000 1.101387 8.527118 6.053794 4.449371 7.369704 4.716788 7.896749 5.543715 3.656181 7.054452 8.580928 9.355650 8.148395 7.231306 0.000000 3.349656 2.425839 4.312206 3.126599 4.474370 6.190367 5.691981 6.068101 4.883491 6.709684 4.928351 2.178500 7.317902 6.903566 4.917636 8.110212 4.332526 3.081367 6.337677 7.326211 8.641673 7.193733 6.273476 1.102929 8.987502 6.971671 5.421017 7.824000 4.133445 8.660440 5.142829 3.136293 6.881463 8.349852 9.498741 8.259671 6.620918 1.763435 0.000000 4.258396 3.874915 4.842669 3.438113 4.613069 7.150835 5.892443 6.364511 6.024908 7.342390 4.817451 2.147683 8.439347 7.025256 6.362773 8.699051 3.972941 2.596868 6.206710 8.677196 9.651927 7.184083 7.766069 1.104464 9.769618 7.071049 5.675593 7.984764 5.729714 9.049944 4.656135 2.319440 6.633244 9.743133 10.601109 8.227079 8.234668 1.792010 1.795381 0.000000 6.798990 8.088030 6.696468 7.488811 6.854392 3.961128 5.564348 4.704155 5.389567 3.457067 7.882482 8.890263 3.451319 5.458903 6.201915 2.187450 9.227897 9.662437 7.769213 4.643815 2.165847 6.651512 5.887653 9.825125 1.094930 4.625965 5.438567 4.669994 7.274171 2.503521 10.034174 10.746299 8.735399 4.771068 2.511799 6.861889 6.808653 9.549701 10.061248 10.794562 0.000000 0.3193298 0.1971792 0.1487635 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= 279 280 280 280 280 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 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= 17391 NPrTT= 88982 LenC2= 15438 LenP2D= 48717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.69D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 280 280 280 280 281 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1394.18640388881 -1394.08554669500 0.100857193810 -1394.57971755558 -0.494170860579 -1394.64518659484 -0.065469039254 -1394.79768605092 -0.152499456082 -1394.81818850922 -0.020502458297 -1394.81934884978 -0.001160340568 -1394.81988569321 -0.000536843426 -1394.81992777317 -0.000042079954 -1394.81993170608 -0.000003932915 -1394.81975879439 0.000172911688 -1394.81977388298 -0.000015088584 -1394.81977038577 0.000003497203 -1394.81977429750 -0.000003911724 -1394.81977441140 -0.000000113901 -1394.81977441528 -0.000000003879 -1394.81977441544 -0.000000000168 -1394.81977441545 -0.000000000005 -1394.81977441548 -0.000000000034 -1394.81977442 19 1.391082230613e+03 -7.993142702155e+03 2.843027077414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274412 IEndB= 274412 NGot= 402653184 MDV= 402479803 LenX= 402479803 LenY= 402395262 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. 2.19940621e-02 -1.48410905e+00 1.48138254e+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 16 8 8 6 6 6 6 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 0.009768420 -0.064661294 0.067993514 0.024911540 0.153301939 0.041369965 -0.044633615 -0.021849898 -0.174482512 0.044579371 -0.040728205 0.016796527 -0.012537019 -0.006392223 -0.001981701 0.005162216 -0.011458934 -0.012352439 0.002690025 0.008546356 -0.003829182 0.004718474 0.001535562 -0.029926131 -0.040805428 -0.022419793 0.034488007 0.007222015 0.006613880 -0.006123022 0.017148683 -0.002516715 0.009965421 0.018683149 0.008972533 0.004867891 -0.015099401 0.003325776 0.009875030 0.001575985 -0.011947281 0.006884092 0.003396882 0.017462044 0.016365797 -0.013989359 -0.006729464 -0.000089538 -0.003969250 -0.016796430 0.009796121 -0.002919496 0.010482626 -0.009769213 0.010893089 0.006759408 0.002472577 -0.010744898 -0.009482799 -0.004762977 -0.001389066 0.009708780 0.011381601 -0.012383034 -0.010465553 0.000874605 0.010377695 0.008269770 0.004114857 -0.001989857 0.028972715 -0.003025203 -0.001733301 -0.011229067 -0.012487646 -0.004308540 -0.000093417 0.009508680 -0.001935312 -0.004569339 0.013187604 -0.002240249 -0.000627010 -0.003204594 -0.001574863 -0.003873596 -0.004878528 0.003322986 -0.002461151 -0.002002286 0.001986702 -0.001400036 0.002065913 0.002466924 0.002560881 -0.000805622 0.004232806 -0.001285533 0.001787706 -0.003334769 -0.000150876 0.001316171 -0.003645783 0.000261390 0.003072685 0.000661250 -0.004425880 0.002036429 -0.000619254 0.002406278 0.002630212 -0.001673725 -0.000682131 -0.001357039 0.005009781 -0.005552535 -0.003328310 0.006721702 -0.004870495 0.001666613 -0.004003481 -0.002510286 -0.000112073 0.174482512 0.025866737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1394.90510042707 -1394.90514392107 -0.000043494003 -1394.90512995540 0.000013965673 -1394.90514445744 -0.000014502044 -1394.90514517246 -0.000000715021 -1394.90514519750 -0.000000025034 -1394.90514520540 -0.000000007909 -1394.90514520614 -0.000000000732 -1394.90514520621 -0.000000000077 -1394.90514520621 0.000000000005 -1394.90514521 10 1.388796662439e+03 -7.826239919992e+03 2.761231201649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274412 IEndB= 274412 NGot= 402653184 MDV= 402479803 LenX= 402479803 LenY= 402395262 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.282345 -18.749637 -18.748912 -9.957376 -9.956170 -9.945689 -9.945314 -9.943584 -9.935901 -9.935268 -9.933514 -9.931881 -9.925391 -9.925028 -9.924711 -9.924131 -9.922540 -9.920076 -9.919587 -9.919326 -9.918960 -9.917431 -9.917035 -9.907430 -9.890884 -7.873626 -5.893440 -5.891698 -5.890797 -0.955252 -0.861520 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0.254814 0.262539 0.265539 0.268127 0.276665 0.281220 0.284915 0.301859 0.302818 0.307460 0.309183 0.314924 0.319598 0.323023 0.332234 0.333742 0.338437 0.343853 0.344200 0.350616 0.356544 0.360921 0.362298 0.365943 0.370330 0.373075 0.375336 0.376075 0.381478 0.388755 0.393042 0.394408 0.399452 0.405877 0.407602 0.415876 0.417024 0.417389 0.425808 0.432773 0.437546 0.451310 0.454253 0.459881 0.466635 0.476025 0.477649 0.494290 0.500795 0.510697 0.520320 0.527699 0.535211 0.558042 0.558346 0.571964 0.582083 0.590470 0.599860 0.602096 0.605907 0.615187 0.622767 0.630191 0.634055 0.644166 0.648438 0.657432 0.668253 0.684484 0.701177 0.704987 0.726176 0.741232 0.744280 0.756700 0.773528 0.782769 0.798246 0.811136 0.820246 0.836600 0.855408 0.866113 0.895909 0.900593 0.905790 0.920081 0.937134 0.941504 0.953313 0.959871 0.963086 0.970647 0.977853 0.984814 0.991214 1.002716 1.011752 1.020746 1.041964 1.077704 1.088664 1.115987 1.128497 1.136610 1.152301 1.158397 1.167978 1.179547 1.200376 1.202341 1.212139 1.222652 1.248383 1.260831 1.270137 1.282421 1.286779 1.351967 1.386907 1.408361 1.444384 1.455233 1.473180 1.508996 1.603783 5.131175 5.194051 5.231676 7.526087 22.240814 22.322439 22.474069 22.479423 22.560538 22.568071 22.579894 22.588097 22.593575 22.613708 22.640546 22.653799 22.676265 22.682054 22.693383 22.704211 22.721631 22.729854 22.762752 22.772414 22.785926 22.790943 41.445523 41.485991 191.788180 121.098009 29.119088 29.118335 15.952528 15.952886 15.953603 15.955487 15.953177 15.953537 15.953384 15.954875 15.954263 15.953558 15.953777 15.953453 15.955322 15.954204 15.953760 15.954730 15.955294 15.954499 15.954269 15.953978 15.954091 15.955322 18.407219 17.469430 17.474870 17.476609 2.577719 2.835319 1.497512 1.486380 1.518824 1.518721 1.598430 1.622901 1.612230 1.759760 1.651419 1.660884 2.013689 1.599484 1.809721 1.525046 1.501165 1.555290 1.558615 1.438795 1.623998 1.263754 1.361737 1.502068 1.277118 1.358977 1.328460 1.493932 1.323897 1.702097 1.368828 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57.386075 57.399088 57.402096 57.391171 57.392320 57.382282 57.381669 105.854251 105.850651 495.554640 1.388796662439D+03 PT10591.100S 2018-04-12T20:52:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O C C C C 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 0.928586 -0.578244 -0.555779 -0.360179 0.142938 0.138531 0.463877 -0.900881 -0.270719 0.547724 0.433013 0.444290 0.425740 -0.413263 -0.219349 -0.487228 -0.434687 -0.447774 -0.466753 -0.434398 -0.456491 -0.253637 -0.255340 -0.843071 -0.244583 0.245867 0.338618 0.246422 0.290435 0.242984 0.246009 0.250290 0.249023 0.249370 0.246651 0.234743 0.244093 0.254943 0.303617 0.219963 0.234649 0.00000 -9.94569 -9.94531 -9.94358 -9.93590 -9.93527 -9.93351 -9.93188 -9.92539 -9.92503 -9.92471 -9.92413 -9.92254 -9.92008 -9.91959 -9.91933 -9.91896 -9.91743 -9.91704 -9.90743 -9.89088 -7.87363 -5.89344 -5.89170 -5.89080 -0.95525 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74104 1.22735 0.97858 1.00433 1.11427 0.71518 1.79743 1.79659 1.79649 0.21007 0.20923 0.20878 0.69422 0.69237 0.69610 0.58922 0.41649 0.36483 1.13282 0.85893 0.97531 1.01599 1.22759 0.87462 1.17295 0.49183 0.31863 0.46973 1.13286 0.85892 0.97608 1.02347 1.22112 1.22307 0.81684 0.50139 0.49018 0.28405 1.17446 0.81354 0.73461 0.73317 0.81745 0.88203 0.84513 0.09574 0.07919 0.22656 1.17434 0.81372 0.74776 0.50347 0.89344 0.88772 0.82237 -0.00938 -0.12896 0.11097 1.17433 0.81368 0.74873 0.51998 0.87661 0.88246 0.84982 -0.15596 0.00518 0.09419 1.17439 0.81384 0.75221 0.40139 0.85105 0.89940 0.82361 -0.04747 -0.10137 -0.01189 1.17416 0.81403 0.70901 0.80662 0.85990 0.96441 0.88951 0.10930 0.36685 0.14520 1.17449 0.81359 0.74329 0.66148 0.78280 0.91371 0.83928 0.13637 0.07732 0.10412 1.17439 0.81381 0.75709 0.37152 0.89805 0.86656 0.81386 -0.10241 -0.11022 0.01925 1.17436 0.81381 0.75543 0.44889 0.88797 0.90654 0.81141 -0.20904 -0.09227 0.05596 1.17444 0.81387 0.76221 0.39782 0.88778 0.90111 0.77350 -0.24478 -0.02961 0.13086 1.17437 0.81380 0.75647 0.44968 0.88287 0.87904 0.84018 -0.23770 0.01911 -0.00833 1.17438 0.81399 0.75277 0.56782 0.88488 0.90850 0.82100 0.18387 0.10310 0.18372 1.17438 0.81397 0.75632 0.55841 0.89664 0.90034 0.81896 0.08417 0.18264 0.05783 1.17439 0.81402 0.75270 0.57080 0.90045 0.88146 0.83337 0.09118 0.20359 0.23653 1.17439 0.81395 0.75492 0.55716 0.90004 0.90601 0.80630 0.12940 0.18619 0.22079 1.17439 0.81401 0.75231 0.55840 0.90790 0.90403 0.80211 0.16160 0.12721 0.19455 1.17437 0.81399 0.75192 0.57753 0.90815 0.89416 0.81346 0.20068 0.11333 0.22072 1.17440 0.81397 0.75539 0.56538 0.91489 0.86335 0.83042 0.20184 0.14580 0.17246 1.17437 0.81400 0.75199 0.57463 0.90289 0.86831 0.84513 0.16336 0.15379 0.21149 1.17439 0.81411 0.75344 0.53292 0.88019 0.91935 0.81327 0.03470 0.16011 0.17032 1.17439 0.81411 0.75324 0.54486 0.87682 0.88348 0.85051 0.03100 0.14048 0.18596 1.17418 0.81429 0.72375 0.72995 0.93275 0.87174 0.93296 0.20957 0.15129 0.24059 1.17440 0.81412 0.75424 0.52890 0.90387 0.87918 0.82765 0.09341 0.14595 0.12420 0.51296 0.24490 0.50239 0.18431 0.51601 0.24571 0.50114 0.18503 0.51630 0.25031 0.51485 0.24114 0.51446 0.24255 0.51526 0.23778 0.51507 0.23923 0.51521 0.23990 0.51553 0.25223 0.51433 0.24313 0.50667 0.23543 0.50138 0.21938 0.51138 0.27812 0.51561 0.25204 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 O O C C C C 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 0.747434 -0.538405 -0.527973 -0.401887 0.184548 0.190988 0.444833 -0.839002 -0.246440 0.498103 0.446929 0.432792 0.430519 -0.394019 -0.243659 -0.458495 -0.449158 -0.396507 -0.468317 -0.437886 -0.459960 -0.252816 -0.254871 -0.781053 -0.245923 0.242132 0.313297 0.238278 0.313825 0.233392 0.244010 0.242995 0.246963 0.245702 0.244887 0.232235 0.242537 0.257895 0.279237 0.210496 0.232342 0.00000 5.40515078e-02 -1.80650328e+00 1.49242828e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1374 -4.5917 3.7934 5.9575 -123.0950 -150.1267 -158.1096 3.3848 -1.6343 10.3427 20.6821 -6.3496 -14.3325 3.3848 -1.6343 10.3427 -6.1932 -120.1015 37.4202 -9.5398 -14.6332 53.0257 -10.6668 -29.2344 32.4984 -38.9198 -5321.9466 -3333.2953 -1236.9591 47.3822 20.9739 -103.4771 118.2649 28.8598 149.9394 -1438.2416 -1154.8086 -719.4086 22.2136 45.8185 -74.5736 0 -1394.9051452 5.991E-9 5.521E-5 15.3766101,-4.7207701,-10.65584,2.5165291,-1.2150421,7.6895101 C01 [X(C22H16O2S1)] 0.0540515 -1.8065033 1.4924283 @ -0.000099344 -0.000364179 0.000159767 0.000081364 0.000287909 0.000066089 -0.000033865 0.000018079 -0.000215923 0.000059317 0.000039212 0.000018176 -0.000054823 -0.000014149 -0.000018998 0.000016850 0.000013004 -0.000035600 -0.000022915 -0.000008044 -0.000007684 0.000028322 -0.000000873 0.000068470 0.000110419 0.000061835 0.000016729 -0.000019443 -0.000042107 -0.000010211 -0.000009897 -0.000014180 -0.000000382 -0.000046108 0.000043955 -0.000006041 -0.000001334 -0.000014470 -0.000023271 -0.000015778 0.000006091 0.000001660 0.000045553 -0.000013327 -0.000027673 0.000025134 0.000010172 -0.000000408 -0.000003968 0.000036349 -0.000008342 0.000029150 -0.000029006 0.000026761 0.000006082 0.000004819 0.000009726 0.000020687 0.000026272 0.000002839 -0.000004324 0.000009960 0.000008719 0.000003490 0.000010172 0.000006828 -0.000042333 -0.000015319 0.000011641 -0.000006855 -0.000097610 -0.000019633 -0.000007383 0.000011814 0.000013656 0.000004440 0.000006908 -0.000023550 -0.000013468 0.000005120 -0.000013443 0.000000096 0.000000986 0.000010258 -0.000015524 0.000000685 -0.000010469 -0.000004530 -0.000001338 0.000009350 0.000000581 -0.000008731 -0.000001056 -0.000002744 -0.000002056 -0.000002901 -0.000004156 -0.000004768 0.000002982 -0.000003969 0.000011158 -0.000004442 -0.000001339 0.000003500 -0.000001946 -0.000004503 -0.000001771 0.000006935 0.000003180 0.000000330 0.000000141 -0.000004327 0.000009501 -0.000000858 -0.000005108 0.000014833 -0.000004170 -0.000005487 -0.000001027 -0.000007015 -0.000001141 0.000000292 0.000003288 328.29919999999976 AuxInfo=1/0/N:24,25,22,23,21,19,20,16,14,15,18,17,8,12,13,11,10,7,9,6,5,4,2,3,1/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:41SO1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5;s7;s1s6;s6s8;s5;s4;s6;s7;s9;s10;s11;s12s17;s11;s13;s13;s14s19;s15s20;s12;s16s21;s8;s8;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000290025 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C22H16O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.29919999999976 0 1 AuxInfo=1/0/N:24,25,22,23,21,19,20,16,14,15,18,17,8,12,13,11,10,7,9,6,5,4,2,3,1/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:41SO1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5;s7;s1s6;s6s8;s5;s4;s6;s7;s9;s10;s11;s12s17;s11;s13;s13;s14s19;s15s20;s12;s16s21;s8;s8;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23999.inp" -scrdir="/scratch/" chk=000290025-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 000290025 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 16 16 12 12 12 12 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000420 0.000075 0.042915 0.009445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.987675e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2281.3069265190 290 676 290 90 90 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 0 328.29919999999976 AuxInfo=1/0/N:24,25,22,23,21,19,20,16,14,15,18,17,8,12,13,11,10,7,9,6,5,4,2,3,1/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:41SO1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5;s7;s1s6;s6s8;s5;s4;s6;s7;s9;s10;s11;s12s17;s11;s13;s13;s14s19;s15s20;s12;s16s21;s8;s8;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638646 0.000000 1.637404 2.776948 0.000000 1.945906 2.858754 2.985369 0.000000 2.957406 4.118996 3.831866 1.443390 0.000000 3.040212 4.185670 3.537301 4.008320 3.879710 0.000000 3.391366 4.847730 3.904225 2.578348 1.444840 3.216555 0.000000 3.148022 4.772450 3.087680 3.168931 2.630052 2.587881 1.534366 0.000000 1.970961 2.819128 2.972705 3.195383 3.516100 1.435551 3.418309 3.102198 0.000000 3.493649 4.963975 3.565683 4.067741 3.629009 1.442834 2.540010 1.520722 2.568863 0.000000 4.249656 5.136936 5.214252 2.458517 1.459519 5.137487 2.485900 3.918811 4.763160 4.895738 0.000000 2.835888 3.065853 3.807200 1.404409 2.515742 5.322587 3.850249 4.521714 4.330369 5.465500 2.884430 0.000000 4.317552 5.184262 4.821977 5.363281 5.183967 1.460791 4.471939 3.900703 2.445042 2.494830 6.316210 6.628974 0.000000 4.754691 6.156953 5.271733 3.820878 2.455334 3.997893 1.404982 2.505130 4.474590 3.188159 2.811898 4.964116 4.977136 0.000000 2.765859 2.801516 3.944458 4.012109 4.496363 2.493978 4.626206 4.480900 1.390212 3.840883 5.551420 4.870468 2.839008 5.591683 0.000000 4.872557 6.322164 4.756015 5.411741 4.806584 2.453008 3.517583 2.519119 3.810245 1.401889 5.943369 6.813551 2.825157 3.705661 4.944439 0.000000 4.700486 5.210245 5.733508 2.797580 2.497089 6.195105 3.788954 5.091870 5.550735 6.107202 1.431322 2.468473 7.391081 4.237832 6.143293 7.251382 0.000000 4.163895 4.379228 5.161752 2.419184 2.866114 6.284757 4.292780 5.312732 5.399973 6.335606 2.454067 1.438780 7.544161 5.091073 5.895288 7.608533 1.388134 0.000000 5.418482 6.414027 6.311017 3.781360 2.506897 5.648266 2.861066 4.380133 5.573716 5.242173 1.430200 4.314416 6.666045 2.428441 6.386949 6.025768 2.479700 3.753001 0.000000 4.727908 5.156588 5.478208 5.886406 5.899319 2.511175 5.465248 5.084862 2.798929 3.809776 6.935311 6.989901 1.432968 6.019230 2.435478 4.257334 7.846654 7.903520 7.368855 0.000000 5.514565 6.529539 5.770268 6.447828 6.061713 2.502830 5.077152 4.373222 3.768469 2.861405 7.149971 7.784740 1.433006 5.299215 4.271418 2.435367 8.356655 8.642309 7.281481 2.480228 0.000000 5.622362 6.839849 6.342244 4.310770 2.874339 5.161026 2.481004 3.842923 5.442836 4.541787 2.450916 5.173740 6.061298 1.422493 6.387290 5.059677 3.753458 4.900608 1.393839 6.936608 6.434749 0.000000 4.133702 4.170075 5.143622 5.336149 5.613871 2.895226 5.527302 5.322090 2.434088 4.333570 6.598780 6.242767 2.462184 6.272334 1.426664 5.126962 7.292016 7.179861 7.234841 1.392631 3.761721 7.067493 0.000000 3.191506 2.797695 3.917532 2.608692 3.937764 6.109003 5.157446 5.535843 4.945654 6.391800 4.399385 1.518610 7.373124 6.375007 5.277546 7.770051 3.819549 2.522840 5.828204 7.591826 8.608361 6.678082 6.688232 0.000000 5.739574 7.006684 5.738011 6.476862 5.921152 2.866656 4.708829 3.849533 4.295442 2.476543 7.009081 7.871415 2.453907 4.780967 5.134634 1.426170 8.312787 8.682536 7.023890 3.756211 1.392334 6.018026 4.915333 8.782927 0.000000 4.153130 5.790814 3.805876 4.041960 3.362418 3.467961 2.137220 1.105040 4.164978 2.134265 4.467420 5.314480 4.626539 2.642591 5.546573 2.549210 5.678633 5.995928 4.711123 5.924868 4.804527 3.989108 6.308109 6.334453 3.974580 0.000000 2.516007 4.141896 2.084720 2.815985 2.780200 2.917397 2.202966 1.103547 3.053436 2.181788 4.176273 4.059992 4.324030 3.419588 4.408701 3.282432 5.120035 5.055646 4.924645 5.382478 4.963312 4.639135 5.428861 4.843146 4.555108 1.757646 0.000000 5.371223 6.854864 5.688349 4.719598 3.443587 4.069783 2.152942 2.650522 4.862895 3.041078 3.906918 5.941942 4.866534 1.096586 6.023209 3.126610 5.330166 6.158512 3.414396 6.048834 4.888164 2.177192 6.534839 7.296851 4.152187 2.469915 3.702016 0.000000 2.743161 2.150020 4.056137 3.942659 4.704119 3.469977 5.135454 5.113488 2.149516 4.716432 5.657406 4.503020 3.932159 6.194465 1.095642 5.914988 5.995716 5.546426 6.651560 3.432675 5.363694 6.868575 2.202650 4.670710 6.199450 6.206497 4.876021 6.760016 0.000000 5.492625 7.038058 5.186918 5.819022 5.092154 3.443380 3.699701 2.692961 4.711568 2.154385 6.145760 7.196068 3.921234 3.692461 5.930300 1.096477 7.485354 7.911798 6.106535 5.352910 3.420932 5.039142 6.201213 8.197155 2.180967 2.249460 3.481228 2.924617 6.852458 0.000000 5.784133 6.217466 6.826593 3.892374 3.483803 7.154705 4.656400 6.041976 6.550676 7.046266 2.179766 3.460932 8.288392 4.856060 7.077799 8.121165 1.096009 2.160154 2.687907 8.711773 9.212524 4.075567 8.160677 4.681384 9.157417 6.553030 6.146078 5.928170 6.913774 8.311299 0.000000 4.993462 4.942675 5.944179 3.405754 3.960316 7.300514 5.382120 6.368946 6.329830 7.400138 3.449132 2.177159 8.542880 6.152991 6.704138 8.687916 2.161527 1.095653 4.636329 8.819030 9.682548 5.869210 7.998248 2.668112 9.757750 7.032893 6.041253 7.225099 6.221635 8.988634 2.498873 0.000000 6.366116 7.229423 7.310620 4.635082 3.490751 6.688101 3.955906 5.471205 6.559817 6.324117 2.179176 4.924155 7.650392 3.431657 7.271747 7.069761 2.688773 4.072733 1.096042 8.277024 8.259869 2.171373 8.093623 6.395925 8.024709 5.760255 5.992177 4.330282 7.464033 7.123690 2.430288 4.768986 0.000000 5.816918 6.178493 6.515593 6.968200 6.924651 3.493059 6.426616 6.035524 3.894766 4.670740 7.905347 8.063691 2.179086 6.850433 3.435277 4.868421 8.837675 8.942092 8.238883 1.096186 2.681968 7.732589 2.164556 8.658520 4.070305 6.799920 6.391313 6.779908 4.349044 5.943135 9.662440 9.850203 9.112105 0.000000 6.456159 7.334779 6.751748 7.440872 7.067151 3.488683 6.115402 5.466884 4.624710 3.957025 8.099549 8.748845 2.181493 6.254214 4.880779 3.437779 9.291622 9.592035 8.175391 2.685996 1.096028 7.310464 4.075562 9.542054 2.168771 5.876674 6.050436 5.806164 5.957247 4.335814 10.115923 10.617925 9.110695 2.420169 0.000000 6.673822 7.896357 7.360721 5.404567 3.968625 5.923693 3.461835 4.687989 6.347088 5.250354 3.449450 6.242968 6.665294 2.186192 7.257243 5.530961 4.644484 5.876494 2.168641 7.553860 6.859747 1.094819 7.803466 7.753254 6.370689 4.680698 5.569521 2.502533 7.796682 5.410302 4.781338 6.793812 2.517676 8.251796 7.652784 0.000000 4.929575 4.643467 6.001889 6.109008 6.472656 3.989252 6.512279 6.387178 3.420238 5.427099 7.355975 6.861740 3.459433 7.237823 2.183151 6.194042 7.923475 7.753965 8.009306 2.169961 4.648496 7.931371 1.094294 7.184593 5.887635 7.389049 6.456486 7.539847 2.531349 7.275096 8.739672 8.483630 8.796844 2.511456 4.775763 8.648130 0.000000 2.900841 2.620363 3.201271 2.842118 4.226718 5.925619 5.234113 5.305754 4.821075 6.149360 4.961451 2.192577 7.215110 6.550916 5.258725 7.496870 4.608450 3.407199 6.374008 7.508904 8.405882 7.058032 6.677000 1.101387 8.527119 6.053794 4.449371 7.369704 4.716788 7.896749 5.543715 3.656181 7.054453 8.580927 9.355650 8.148394 7.231306 0.000000 3.349656 2.425839 4.312206 3.126599 4.474370 6.190367 5.691981 6.068101 4.883492 6.709683 4.928352 2.178500 7.317902 6.903566 4.917636 8.110212 4.332526 3.081367 6.337676 7.326210 8.641673 7.193733 6.273476 1.102929 8.987502 6.971671 5.421017 7.824000 4.133445 8.660440 5.142830 3.136293 6.881463 8.349851 9.498740 8.259670 6.620918 1.763434 0.000000 4.258396 3.874916 4.842669 3.438113 4.613069 7.150835 5.892443 6.364512 6.024909 7.342389 4.817452 2.147684 8.439347 7.025256 6.362774 8.699052 3.972940 2.596868 6.206710 8.677196 9.651927 7.184083 7.766070 1.104465 9.769618 7.071049 5.675593 7.984764 5.729714 9.049944 4.656135 2.319440 6.633244 9.743133 10.601109 8.227078 8.234668 1.792010 1.795381 0.000000 6.798990 8.088030 6.696467 7.488810 6.854391 3.961129 5.564348 4.704154 5.389566 3.457067 7.882481 8.890262 3.451318 5.458903 6.201914 2.187449 9.227898 9.662437 7.769213 4.643814 2.165846 6.651512 5.887653 9.825124 1.094929 4.625964 5.438567 4.669994 7.274170 2.503520 10.034174 10.746299 8.735399 4.771068 2.511799 6.861890 6.808653 9.549701 10.061248 10.794562 0.000000 C22H16O2S 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 0 328.29919999999976 AuxInfo=1/0/N:24,25,22,23,21,19,20,16,14,15,18,17,8,12,13,11,10,7,9,6,5,4,2,3,1/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:41SO1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5;s7;s1s6;s6s8;s5;s4;s6;s7;s9;s10;s11;s12s17;s11;s13;s13;s14s19;s15s20;s12;s16s21;s8;s8;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3193298 0.1971792 0.1487635 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= 17391 NPrTT= 88982 LenC2= 15438 LenP2D= 48717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.69D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 280 280 280 280 280 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1394.22249252158 -1393.37655696122 0.845935560367 -1394.25521556102 -0.878658599806 -1394.60775677029 -0.352541209264 -1394.72687933543 -0.119122565146 -1394.85699924118 -0.130119905745 -1394.90123436646 -0.044235125280 -1394.90282143972 -0.001587073259 -1394.90461059813 -0.001789158418 -1394.90478070089 -0.000170102756 -1394.90481113571 -0.000030434820 -1394.90481478480 -0.000003649093 -1394.90510016966 -0.000285384853 -1394.90510065221 -0.000000482549 -1394.90510043431 0.000000217899 -1394.90510100186 -0.000000567556 -1394.90510106205 -0.000000060188 -1394.90510106734 -0.000000005286 -1394.90510106817 -0.000000000838 -1394.90510106826 -0.000000000090 -1394.90510106833 -0.000000000066 -1394.90510106830 0.000000000029 -1394.90510107 22 1.388796962638e+03 -7.826240600999e+03 2.761231610773e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825938. IVT= 274888 IEndB= 274888 NGot= 939524096 MDV= 49019099 LenX= 49019099 LenY= 48934558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902563297. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 8.69D+02 1.22D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 2.25D+02 3.03D+00. 123 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 1.14D+00 8.98D-02. 123 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 4.87D-04 1.52D-03. 101 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.23D-07 2.08D-05. 19 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.52D-11 3.70D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 4.49D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 615 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.365 -31.646 292.326 -7.799 15.397 189.584 669.679 -133.766 674.604 -40.727 64.902 453.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6126.900S 2018-04-12T21:18:40.000+02:00 -88.28234 -18.74964 -18.74890 -9.95737 -9.95616 -9.94569 -9.94530 -9.94359 -9.93590 -9.93527 -9.93352 -9.93188 -9.92539 -9.92502 -9.92471 -9.92413 -9.92253 -9.92008 -9.91957 -9.91933 -9.91895 -9.91742 -9.91704 -9.90742 -9.89088 -7.87362 -5.89344 -5.89169 -5.89079 -0.95525 -0.86152 -0.81973 -0.81435 -0.77507 -0.76617 -0.74358 -0.71993 -0.70510 -0.70110 -0.68987 -0.67014 -0.64604 -0.63679 -0.61026 -0.58109 -0.57571 -0.56886 -0.55581 -0.55021 -0.51232 -0.48577 -0.47915 -0.47354 -0.46261 -0.45511 -0.45172 -0.43102 -0.42220 -0.41525 -0.40857 -0.40147 -0.39814 -0.39000 -0.38756 -0.38262 -0.37800 -0.36996 -0.36684 -0.35964 -0.35506 -0.35364 -0.34688 -0.34043 -0.33259 -0.32307 -0.31721 -0.31510 -0.30892 -0.30360 -0.29566 -0.27101 -0.26512 -0.24132 -0.23877 -0.23341 -0.22753 -0.22461 -0.22332 -0.20877 -0.20333 -0.09864 -0.09114 -0.07609 -0.05939 -0.05710 -0.04225 -0.02173 -0.01948 -0.00101 0.01183 0.03537 0.04593 0.08683 0.09317 0.09857 0.10316 0.10600 0.11126 0.11516 0.11796 0.12125 0.12287 0.13420 0.13549 0.13956 0.14091 0.14945 0.15508 0.16103 0.16496 0.17176 0.18440 0.18678 0.19349 0.20426 0.20509 0.21128 0.21634 0.22501 0.22809 0.23519 0.23615 0.24455 0.25115 0.25484 0.26254 0.26556 0.26813 0.27668 0.28122 0.28496 0.30187 0.30283 0.30747 0.30918 0.31494 0.31962 0.32301 0.33224 0.33375 0.33844 0.34388 0.34421 0.35062 0.35656 0.36093 0.36229 0.36594 0.37033 0.37308 0.37533 0.37607 0.38148 0.38878 0.39305 0.39438 0.39945 0.40587 0.40763 0.41589 0.41704 0.41742 0.42580 0.43278 0.43755 0.45132 0.45428 0.45988 0.46663 0.47607 0.47766 0.49429 0.50080 0.51069 0.52034 0.52772 0.53521 0.55805 0.55834 0.57199 0.58211 0.59047 0.59985 0.60209 0.60589 0.61519 0.62275 0.63018 0.63404 0.64416 0.64842 0.65744 0.66824 0.68447 0.70117 0.70499 0.72620 0.74123 0.74425 0.75669 0.77349 0.78274 0.79824 0.81113 0.82025 0.83659 0.85545 0.86612 0.89591 0.90061 0.90579 0.92012 0.93714 0.94150 0.95332 0.95987 0.96309 0.97065 0.97785 0.98481 0.99120 1.00272 1.01175 1.02075 1.04197 1.07771 1.08868 1.11599 1.12851 1.13661 1.15231 1.15840 1.16793 1.17958 1.20036 1.20233 1.21217 1.22263 1.24839 1.26081 1.27009 1.28241 1.28678 1.35197 1.38692 1.40837 1.44439 1.45522 1.47318 1.50900 1.60379 5.13117 5.19407 5.23169 7.52609 22.24082 22.32244 22.47407 22.47942 22.56054 22.56808 22.57989 22.58810 22.59358 22.61371 22.64055 22.65380 22.67627 22.68206 22.69338 22.70421 22.72163 22.72985 22.76276 22.77241 22.78593 22.79095 41.44552 41.48600 191.78819 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 O O C C C C 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 0.747299 -0.538453 -0.527969 -0.401541 0.184360 0.190999 0.444803 -0.838820 -0.246361 0.498207 0.447023 0.432793 0.430538 -0.393885 -0.243799 -0.458512 -0.449349 -0.396526 -0.468375 -0.437883 -0.460013 -0.252855 -0.254857 -0.781084 -0.245888 0.242094 0.313263 0.238243 0.313845 0.233378 0.244017 0.242999 0.246976 0.245721 0.244887 0.232237 0.242522 0.257909 0.279238 0.210499 0.232319 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 C C C C C C C C C C C C C C C C C C C C C C 0.747299 -0.538453 -0.527969 -0.401541 0.184360 0.190999 0.444803 -0.283463 -0.246361 0.498207 0.447023 0.432793 0.430538 -0.155642 0.070046 -0.225134 -0.205332 -0.153527 -0.221399 -0.192163 -0.215127 -0.020618 -0.012334 -0.033438 -0.013569 0.00000 -1.54060111e-01 1.90233641e+00 -1.36117255e+00 3.44365010e+02 -3.16457589e+01 2.92326065e+02 -7.79912596e+00 1.53965610e+01 1.89584212e+02 -7.9865 -0.0016 -0.0003 0.0006 0.6642 8.7886 35.5654 45.7696 68.8031 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 35.5057 45.7676 68.8011 93.4763 138.0943 148.1247 172.2377 181.9189 185.7164 190.5669 204.4160 241.6334 243.5783 261.9051 276.3889 288.8452 306.5651 340.8025 387.7410 402.5002 419.8333 421.1478 461.7374 470.1174 474.6675 482.4105 499.2161 504.3492 515.7770 521.3794 525.4924 548.3406 568.9489 592.6786 616.3109 637.2707 674.8883 711.8312 723.4904 737.4790 770.5981 772.0382 780.4865 782.1628 788.5212 803.8774 842.1601 850.7787 870.4755 875.9019 896.3952 902.9422 909.3246 922.1731 946.3611 949.4800 971.8345 982.7773 986.8608 993.8112 1013.4937 1023.7990 1038.5820 1043.6240 1077.2925 1085.5745 1096.3610 1150.9161 1164.3852 1172.6880 1175.4748 1178.8489 1191.5313 1211.5863 1237.8038 1245.7076 1258.5547 1262.3553 1306.9447 1319.4494 1364.4817 1380.9345 1383.2186 1388.5439 1401.4565 1402.3970 1422.9779 1430.2985 1439.1472 1449.3925 1458.4566 1479.8831 1495.7510 1502.6652 1529.7976 1564.6835 1576.2909 1597.6680 1601.4351 1622.1561 1626.5815 2997.6383 2998.4856 3049.7321 3087.7191 3105.2722 3123.1054 3124.2665 3127.5918 3130.2257 3132.7756 3133.2450 3137.6341 3152.0771 3160.6210 3161.3999 3165.6879 5.2786 5.8509 5.6394 3.9311 7.4237 5.4568 2.4123 1.5164 4.3053 4.5383 5.4193 6.1777 5.2135 5.1970 5.8190 6.5862 4.9667 4.3235 8.1100 4.0740 4.7243 6.0463 3.4849 3.7701 4.5123 5.3303 3.8223 4.1069 5.8966 3.9382 5.5323 4.6490 4.4044 5.0545 3.7085 3.3907 4.6790 5.7741 5.0413 5.0851 1.4316 1.4261 1.9550 4.7901 10.1122 2.0365 2.2955 2.0318 4.8571 3.9196 4.4262 11.0425 1.4539 1.5074 1.5103 1.7792 1.3622 1.3706 1.3956 1.4011 2.2969 2.5187 2.7269 1.5718 2.7734 2.1636 1.8975 1.5583 1.2911 1.2597 1.2754 1.1134 1.3962 3.7195 1.6931 1.6431 2.4248 1.9123 2.0881 1.8106 2.0524 3.3604 3.6586 5.3091 1.6680 2.3284 2.1640 2.3356 1.7383 2.6761 1.7250 1.0782 3.1356 4.4005 1.0906 6.9137 7.4755 5.5267 5.7729 6.9893 6.9759 1.0385 1.0600 1.1008 1.0984 1.0986 1.0873 1.0869 1.0871 1.0884 1.0903 1.0902 1.0908 1.0982 1.0995 1.0994 1.0986 0.0039 0.0072 0.0157 0.0202 0.0834 0.0705 0.0422 0.0296 0.0875 0.0971 0.1334 0.2125 0.1822 0.2100 0.2619 0.3238 0.2750 0.2959 0.7184 0.3889 0.4906 0.6318 0.4378 0.4909 0.5990 0.7309 0.5612 0.6155 0.9242 0.6307 0.9001 0.8236 0.8400 1.0461 0.8300 0.8113 1.2557 1.7238 1.5547 1.6295 0.5009 0.5008 0.7016 1.7266 3.7044 0.7754 0.9592 0.8665 2.1684 1.7717 2.0955 5.3044 0.7083 0.7552 0.7969 0.9450 0.7580 0.7800 0.8008 0.8153 1.3900 1.5555 1.7330 1.0086 1.8964 1.5023 1.3438 1.2162 1.0313 1.0207 1.0383 0.9116 1.1679 3.2170 1.5284 1.5023 2.2629 1.7955 2.1015 1.8572 2.2514 3.7757 4.1243 6.0310 1.9302 2.6981 2.5817 2.8151 2.1212 3.3123 2.1618 1.3913 4.1333 5.8543 1.5038 9.9727 10.9437 8.3117 8.7230 10.8361 10.8743 5.4981 5.6153 6.0324 6.1702 6.2417 6.2484 6.2508 6.2652 6.2835 6.3047 6.3057 6.3269 6.4287 6.4710 6.4742 6.4868 0.9058 1.1817 1.0446 1.0207 1.4428 0.1398 0.3524 0.7873 1.1264 2.6615 0.9259 0.5729 10.4149 2.1943 3.2959 4.5089 2.7815 5.0695 23.1074 6.9280 3.1766 65.0905 3.2039 11.8354 16.3028 31.5019 1.6166 8.0940 6.9942 10.0478 0.7963 1.8696 0.9254 10.7673 0.9885 1.0258 8.9770 1.5049 1.0309 1.9654 38.1354 11.2354 42.6077 4.8066 75.9220 15.8438 55.2506 46.9856 4.1384 3.5331 5.7130 56.5077 1.3670 1.1310 2.0484 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