Gaussian 09 GINC-KIMIK2063 CBGUSER 000264087 EM64L-G09RevD.01 27-Feb-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 360.25999999999976 0 1 AuxInfo=1/0/N:26,16,17,21,23,22,25,20,24,14,13,19,15,11,18,12,9,10,8,7,6,5,2,3,4,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,17.2,21.1,22.1,23.1,25.1/rA:44SO1OO1O1O1NNN2NCCCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s1;s7s12;s8s11;s2s7s14;s12;s12;s3s4s13;s5s8;s19;s20;s9s20;s21;s9s10s23;s6s10;s25;s11;s13;s14;s16;s16;s16;s17;s17;s17;s8;s3;s21;s22;s23;s10;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28341.inp" -scrdir="/scratch/" chk=000264087.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 000264087 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 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 21 21 22 23 23 25 26 26 26 11 12 15 18 37 18 19 25 11 13 15 14 19 36 22 24 24 25 41 14 27 13 16 17 18 28 15 29 30 31 32 33 34 35 20 21 22 23 38 39 24 40 26 42 43 44 1.822 1.8678 1.1865 1.3776 0.9949 1.2024 1.2178 1.2022 1.4968 1.4686 1.4611 1.4466 1.4098 1.02 1.3507 1.3732 1.4139 1.4394 1.0227 1.5604 1.1055 1.5613 1.5123 1.5167 1.5291 1.1305 1.5736 1.1235 1.1029 1.1002 1.0998 1.1004 1.0982 1.1003 1.4838 1.4071 1.4091 1.3893 1.0951 1.1005 1.4204 1.0861 1.503 1.0989 1.1043 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 18 11 11 13 14 14 19 22 24 24 25 1 1 1 7 7 14 1 1 1 13 13 16 7 7 7 12 12 18 8 8 8 11 11 15 2 2 7 12 12 12 30 30 31 12 12 12 33 33 34 3 3 4 5 5 8 19 19 21 20 20 23 9 9 20 21 21 24 9 9 10 6 6 10 25 25 25 42 42 43 1 3 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 12 37 13 15 15 19 36 36 24 25 41 41 7 14 27 14 27 27 13 16 17 16 17 17 12 18 28 18 28 28 11 15 29 15 29 29 7 14 14 30 31 32 31 32 32 33 34 35 34 35 35 4 13 13 8 20 20 21 22 22 23 38 38 20 39 39 24 40 40 10 23 23 10 26 26 42 43 44 43 44 44 96.4242 113.0492 115.4563 93.1002 124.4752 120.2638 117.6173 122.0337 118.1733 125.8605 115.6515 118.4878 105.7553 115.1839 111.8994 89.2385 114.9743 117.3248 104.9951 106.7476 107.331 113.8996 110.6545 112.6235 109.8447 106.5263 109.3901 112.3001 110.439 108.228 117.2307 114.2911 110.9439 86.5017 113.631 112.26 130.8557 139.1086 90.0252 112.9248 112.0297 111.7268 105.9139 107.3404 106.4809 112.0625 113.1413 111.5245 106.7098 106.1351 106.8303 120.5169 107.7122 131.7682 120.3851 124.6927 114.9027 118.4882 122.9636 118.4983 119.82 119.5467 120.6333 122.8073 115.3788 121.8047 118.3017 120.4915 121.2039 118.3729 122.325 119.2744 122.7473 125.1102 112.0976 112.6233 109.6424 112.8072 106.6449 108.134 106.6368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 D120 12 12 12 11 11 11 37 37 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 36 36 36 14 14 36 36 24 24 22 22 25 25 41 41 24 24 41 41 1 1 1 7 7 7 27 27 27 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 7 7 12 12 28 28 8 8 11 11 29 29 5 5 8 8 19 19 22 22 19 19 21 21 20 20 38 38 21 21 40 40 6 6 6 10 10 10 1 1 1 1 1 1 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 11 11 11 12 12 12 18 18 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 22 22 24 24 24 24 24 24 25 25 25 25 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 7 14 27 13 16 17 4 13 1 14 27 1 14 27 12 18 28 12 18 28 2 14 2 14 11 15 29 11 15 29 5 20 5 20 20 39 10 23 9 23 9 23 6 26 6 26 8 15 29 8 15 29 8 15 29 7 18 28 7 18 28 7 18 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 4 3 4 3 4 2 7 2 7 2 7 21 22 21 22 23 38 23 38 9 39 9 39 24 40 24 40 9 10 9 10 42 43 44 42 43 44 6.8153 103.5576 -119.0741 8.9614 130.1997 -108.8214 -2.485 178.0498 -23.1321 -139.1355 100.8488 107.6828 -8.3207 -128.3363 31.2533 -90.6092 152.626 -82.2954 155.8421 39.0773 -172.7692 8.2495 -48.7585 132.2602 135.1697 -125.7994 2.3526 -41.5421 57.4888 -174.3592 3.6058 -177.9291 -179.8312 -1.3661 0.2072 179.1256 179.539 -2.3923 -20.4878 161.3831 159.3724 -18.7566 -14.9886 167.3344 165.1547 -12.5222 16.2354 -99.3624 147.8381 123.3227 7.7248 -105.0747 -118.7459 125.6562 12.8568 -22.9534 95.398 -143.6952 -139.3759 -21.0245 99.8823 92.5489 -149.0997 -28.1928 -52.3825 67.1082 -173.5062 63.0143 -177.495 -58.1094 -169.9261 -50.4355 68.9502 -55.8872 64.8171 -174.7158 -169.9221 -49.2178 71.2492 61.3111 -177.9846 -57.5175 -130.5302 50.0874 109.1773 -70.2051 -12.9936 167.624 54.88 -126.2971 173.2631 -7.914 -72.6005 106.2224 39.1261 -138.2626 -139.2635 43.3477 -179.692 0.311 -2.1849 177.8181 179.4543 0.6042 2.0659 -176.7843 0.1538 -179.2343 -179.8493 0.7626 2.2179 -179.7302 -178.3985 -0.3466 123.7033 5.1334 -113.5432 -58.6851 -177.2551 64.0684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 264 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 44 44 44 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= 19306 NPrTT= 98502 LenC2= 14985 LenP2D= 45622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.12D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00096 0.00238 0.00355 0.00373 0.00501 0.00534 0.00596 0.00742 0.01147 0.01324 0.01365 0.01370 0.01587 0.01623 0.01675 0.01910 0.01988 0.02005 0.02029 0.02093 0.02125 0.02189 0.02555 0.03154 0.03949 0.04053 0.04207 0.04385 0.04707 0.04752 0.04830 0.05126 0.05548 0.05620 0.05725 0.05782 0.05839 0.06400 0.07014 0.07201 0.07299 0.07451 0.07720 0.08761 0.09179 0.10927 0.12259 0.14906 0.15220 0.15574 0.15775 0.15877 0.15957 0.15993 0.16001 0.16004 0.16017 0.16072 0.16110 0.16119 0.16237 0.16296 0.16404 0.17054 0.19166 0.20526 0.21203 0.22023 0.22276 0.22476 0.22598 0.23081 0.23603 0.23817 0.24598 0.24716 0.25014 0.25052 0.25086 0.25226 0.25646 0.27588 0.27790 0.29232 0.29761 0.30740 0.30916 0.31101 0.31264 0.31651 0.32997 0.33396 0.33522 0.33585 0.33617 0.33641 0.33675 0.33707 0.33848 0.33882 0.33977 0.34132 0.34228 0.34283 0.34668 0.35312 0.37320 0.38584 0.39533 0.40180 0.43191 0.43463 0.43739 0.44082 0.44312 0.44679 0.46233 0.48333 0.48786 0.49814 0.53699 0.87534 0.99290 1.03801 1.09385 RFO step: Lambda=-8.10946823D-09. 1 2 3 0.00119977 0.00000270 0.00000000 0.00000258 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D119 D120 3.61756 3.70649 2.34418 2.64133 1.88270 2.35686 2.40223 2.36845 2.79946 2.75986 2.69980 2.71888 2.63218 1.93393 2.56952 2.57419 2.67025 2.68067 1.93208 2.97976 2.07175 3.01651 2.91111 2.91761 2.88776 2.08420 2.99300 2.08566 2.08428 2.08572 2.08990 2.08518 2.08560 2.09289 2.83290 2.68561 2.68024 2.64692 2.06789 2.07484 2.69819 2.07064 2.89406 2.08971 2.07965 2.08844 1.62301 1.91720 2.05413 1.64649 2.26381 2.12411 2.04348 2.11555 2.05436 2.25870 2.00686 2.01653 1.82446 2.04299 1.90028 1.55001 2.03210 2.07830 1.82961 1.88205 1.90030 1.99219 1.90899 1.94516 1.86971 1.92016 1.91149 1.96691 1.89474 1.90012 2.05921 2.06102 1.88600 1.48277 1.99139 1.96142 2.30245 2.40155 1.57836 1.95133 1.92131 1.92158 1.88242 1.90097 1.88457 1.92873 1.95621 1.91949 1.88607 1.88570 1.88564 2.14841 1.92626 2.20843 2.12543 2.12496 2.03279 2.05976 2.17830 2.04443 2.08978 2.06740 2.12599 2.16701 1.99068 2.12470 2.07038 2.10584 2.10690 2.07709 2.13939 2.06625 2.17390 2.14238 1.96683 1.90662 1.89818 1.98245 1.88230 1.88687 1.90497 0.16242 1.84174 -2.02051 0.18664 2.31563 -1.85459 0.01139 -3.11758 -0.55197 -2.60594 1.54489 1.88736 -0.16661 -2.29897 0.72211 -1.42145 2.77387 -1.42730 2.71233 0.62446 -2.93709 0.16583 -0.63371 2.46922 2.42612 -2.11471 0.13505 -0.70589 1.03647 -2.99696 0.04956 -3.09530 -3.10201 0.03631 0.01105 3.11033 3.13536 -0.03933 -0.32868 2.84461 2.86600 -0.24388 -0.10332 3.02521 2.98494 -0.16972 0.38582 -1.69516 2.62823 2.23129 0.15031 -1.80949 -1.95997 2.24224 0.28244 -0.49679 1.61748 -2.55948 -2.55218 -0.43790 1.66832 1.53846 -2.63045 -0.52422 -0.95098 1.14095 -3.06653 1.07411 -3.11714 -1.04144 -3.03570 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-0.00007 -0.00007 -0.00006 -0.00004 -0.00004 -0.00003 0.00007 0.00006 0.00004 0.00009 0.00007 0.00006 0.00010 0.00009 0.00008 0.00010 0.00009 0.00010 0.00009 0.00008 0.00009 0.00009 0.00008 0.00009 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00008 -0.00011 -0.00010 -0.00012 -0.00009 -0.00012 0.00019 0.00011 0.00015 0.00007 0.00016 0.00008 -0.00013 -0.00017 -0.00015 -0.00019 0.00006 0.00000 0.00009 0.00003 -0.00004 0.00004 -0.00007 0.00001 -0.00003 -0.00011 0.00004 -0.00004 -0.00007 0.00013 0.00001 0.00021 0.00347 0.00328 0.00353 0.00331 0.00313 0.00337 3.61757 3.70649 2.34418 2.64131 1.88270 2.35686 2.40223 2.36843 2.79947 2.75987 2.69981 2.71888 2.63216 1.93394 2.56952 2.57418 2.67022 2.68063 1.93209 2.97976 2.07174 3.01650 2.91110 2.91761 2.88776 2.08420 2.99302 2.08565 2.08428 2.08572 2.08990 2.08518 2.08560 2.09289 2.83289 2.68561 2.68023 2.64691 2.06789 2.07484 2.69821 2.07065 2.89405 2.08971 2.07965 2.08846 1.62302 1.91721 2.05414 1.64649 2.26380 2.12412 2.04344 2.11558 2.05436 2.25881 2.00682 2.01648 1.82447 2.04296 1.90026 1.55003 2.03211 2.07832 1.82962 1.88204 1.90032 1.99217 1.90901 1.94515 1.86974 1.92014 1.91149 1.96689 1.89475 1.90011 2.05917 2.06102 1.88603 1.48277 1.99140 1.96141 2.30245 2.40155 1.57836 1.95133 1.92131 1.92159 1.88242 1.90097 1.88458 1.92872 1.95622 1.91949 1.88607 1.88569 1.88564 2.14842 1.92626 2.20843 2.12544 2.12497 2.03277 2.05976 2.17831 2.04442 2.08979 2.06740 2.12599 2.16702 1.99067 2.12470 2.07038 2.10583 2.10692 2.07714 2.13938 2.06621 2.17396 2.14242 1.96672 1.90685 1.89810 1.98226 1.88239 1.88689 1.90493 0.16243 1.84175 -2.02051 0.18659 2.31556 -1.85466 0.01141 -3.11759 -0.55193 -2.60587 1.54492 1.88740 -0.16654 -2.29894 0.72203 -1.42151 2.77382 -1.42738 2.71226 0.62441 -2.93724 0.16576 -0.63385 2.46915 2.42639 -2.11445 0.13531 -0.70564 1.03671 -2.99671 0.04951 -3.09533 -3.10205 0.03630 0.01102 3.11023 3.13526 -0.03923 -0.32704 2.84606 2.86737 -0.24272 -0.10292 3.02576 2.98561 -0.16889 0.38574 -1.69524 2.62815 2.23122 0.15025 -1.80955 -1.96001 2.24220 0.28241 -0.49672 1.61754 -2.55943 -2.55209 -0.43783 1.66838 1.53857 -2.63035 -0.52414 -0.95088 1.14104 -3.06643 1.07420 -3.11706 -1.04135 -3.03562 -0.94370 1.13201 -0.95685 1.14800 -3.03724 -2.94684 -0.84200 1.25596 1.11701 -3.06133 -0.96338 -2.56919 0.58553 1.62871 -1.49976 -0.47443 2.68029 0.86398 -2.23502 2.94320 -0.15581 -1.35008 1.83410 0.26129 -2.83903 -2.87706 0.30581 -3.14062 0.00516 -0.03711 3.10867 3.12746 0.03137 0.02681 -3.06928 0.01163 -3.11799 -3.13429 0.01928 0.02829 3.13719 -3.12528 -0.01639 1.53544 -0.51508 -2.63980 -1.59352 2.63915 0.51443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.008911 0.001200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.364078e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 21 21 22 23 23 25 26 26 26 11 12 15 18 37 18 19 25 11 13 15 14 19 36 22 24 24 25 41 14 27 13 16 17 18 28 15 29 30 31 32 33 34 35 20 21 22 23 38 39 24 40 26 42 43 44 1.9143 1.9614 1.2405 1.3977 0.9963 1.2472 1.2712 1.2533 1.4814 1.4605 1.4287 1.4388 1.3929 1.0234 1.3597 1.3622 1.413 1.4185 1.0224 1.5768 1.0963 1.5963 1.5405 1.5439 1.5281 1.1029 1.5838 1.1037 1.103 1.1037 1.1059 1.1034 1.1037 1.1075 1.4991 1.4212 1.4183 1.4007 1.0943 1.098 1.4278 1.0957 1.5315 1.1058 1.1005 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 11 18 11 11 13 14 14 19 22 24 24 25 1 1 1 7 7 14 1 1 1 13 13 16 7 7 7 12 12 18 8 8 8 11 11 15 2 2 7 12 12 12 30 30 31 12 12 12 33 33 34 3 3 4 5 5 8 19 19 21 20 20 23 9 9 20 21 21 24 9 9 10 6 6 10 25 25 25 42 42 43 1 3 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 12 37 13 15 15 19 36 36 24 25 41 41 7 14 27 14 27 27 13 16 17 16 17 17 12 18 28 18 28 28 11 15 29 15 29 29 7 14 14 30 31 32 31 32 32 33 34 35 34 35 35 4 13 13 8 20 20 21 22 22 23 38 38 20 39 39 24 40 40 10 23 23 10 26 26 42 43 44 43 44 44 92.9917 109.8477 117.6933 94.3367 129.7066 121.7028 117.0826 121.2123 117.706 129.4138 114.9846 115.5389 104.534 117.0547 108.8778 88.8093 116.4307 119.0778 104.8288 107.8337 108.8794 114.1438 109.3773 111.4497 107.1263 110.0171 109.52 112.6955 108.5609 108.8689 117.984 118.0877 108.0601 84.9565 114.0984 112.3811 131.9206 137.5987 90.4334 111.803 110.0827 110.0985 107.8548 108.9177 107.978 110.5081 112.0823 109.9786 108.0638 108.0425 108.0392 123.0948 110.3668 126.5339 121.7782 121.7514 116.4701 118.0158 124.8073 117.1371 119.7356 118.4535 121.8104 124.1607 114.0576 121.7361 118.6239 120.6558 120.7167 119.0087 122.5778 118.3872 124.5552 122.7492 112.6912 109.2415 108.7579 113.586 107.8477 108.1098 109.1469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 D119 12 12 12 11 11 11 37 37 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 36 36 36 14 14 36 36 24 24 22 22 25 25 41 41 24 24 41 41 1 1 1 7 7 7 27 27 27 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 7 7 12 12 28 28 8 8 11 11 29 29 5 5 8 8 19 19 22 22 19 19 21 21 20 20 38 38 21 21 40 40 6 6 6 10 10 1 1 1 1 1 1 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 11 11 11 12 12 12 18 18 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 22 22 24 24 24 24 24 24 25 25 25 25 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 7 14 27 13 16 17 4 13 1 14 27 1 14 27 12 18 28 12 18 28 2 14 2 14 11 15 29 11 15 29 5 20 5 20 20 39 10 23 9 23 9 23 6 26 6 26 8 15 29 8 15 29 8 15 29 7 18 28 7 18 28 7 18 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 4 3 4 3 4 2 7 2 7 2 7 21 22 21 22 23 38 23 38 9 39 9 39 24 40 24 40 9 10 9 10 42 43 44 42 43 9.3063 105.5237 -115.7668 10.6937 132.6756 -106.26 0.6529 -178.6242 -31.6256 -149.3092 88.5155 108.1376 -9.5461 -131.7213 41.3737 -81.4431 158.9308 -81.778 155.4052 35.7791 -168.2828 9.5016 -36.3088 141.4756 139.0062 -121.1637 7.7376 -40.4446 59.3855 -171.7132 2.8395 -177.3477 -177.7323 2.0806 0.633 178.2089 179.643 -2.2536 -18.8322 162.9843 164.21 -13.9735 -5.9196 173.3318 171.0243 -9.7244 22.1059 -97.1256 150.5863 127.8437 8.6122 -103.6759 -112.2978 128.4707 16.1826 -28.464 92.675 -146.6472 -146.2292 -25.0901 95.5877 88.1475 -150.7134 -30.0356 -54.4869 65.3716 -175.6993 61.5422 -178.5992 -59.6701 -173.933 -54.0745 64.8546 -54.8243 65.7739 -174.0228 -168.8409 -48.2427 71.9607 63.9993 -175.4025 -55.1992 -147.1991 33.5546 93.3236 -85.9226 -27.1776 153.5761 49.4915 -128.0636 168.6241 -8.931 -77.363 105.0819 14.9782 -162.655 -164.8347 17.5321 -179.9478 0.2955 -2.1314 178.1118 179.1922 1.795 1.5401 -175.857 0.6679 -178.6413 -179.5838 1.107 1.6252 179.7399 -179.066 -0.9513 87.7754 -29.7002 -151.4517 -91.4915 151.0329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.25999999999976 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5.173099 3.663576 5.836783 3.814611 2.588159 3.266259 0.000000 3.107858 2.844930 4.797678 5.115953 5.880689 8.237667 2.941332 3.748048 6.452295 8.647265 3.531155 2.209741 2.730327 3.629069 2.785483 3.519412 1.103652 4.222953 5.011714 5.622137 6.881679 5.429815 7.732466 7.499822 8.954704 10.476888 4.574106 2.615595 4.671687 4.381873 3.795731 3.822506 1.786288 0.000000 3.861125 4.201177 4.132708 5.132075 7.598882 9.403278 3.843596 5.423696 7.917186 10.112699 4.612092 2.186037 2.896951 5.137684 4.170806 2.759389 1.107509 4.044875 6.740190 7.328534 8.619385 6.989006 9.409142 9.049526 10.256853 11.753467 5.488257 2.539989 6.159315 3.806205 3.017957 2.596970 1.789169 1.789312 0.000000 2.762702 3.574618 6.720973 5.843465 3.247472 6.412358 3.489605 1.023393 3.898988 6.188888 2.798536 3.895785 4.347714 2.111421 2.917279 5.223058 3.779900 5.583020 2.113022 2.633401 4.018449 2.612839 4.966091 4.875926 6.811871 8.321851 3.677140 4.860362 2.978568 5.625444 5.325232 6.037347 3.787209 3.195633 4.828288 0.000000 5.408294 6.149983 0.996282 2.419421 9.175566 13.402491 4.351601 7.566618 11.272488 13.640582 5.178365 4.143710 3.279905 6.420439 5.629504 3.809224 5.251759 1.972771 8.848389 9.998543 11.295174 10.056810 12.424315 12.371774 14.069980 15.582580 5.121355 3.424438 6.903074 3.456820 4.852826 3.413568 6.097118 5.763537 5.069507 7.519933 0.000000 7.088996 6.308660 10.727832 9.539236 2.513767 6.403747 7.141477 4.028330 3.927551 4.619808 6.430334 8.349178 8.404248 5.048995 6.087678 9.725108 8.157169 9.513460 2.671236 2.167724 1.094278 3.413412 2.185229 3.442387 5.940124 7.039320 6.890025 8.790959 4.805568 10.013909 9.850046 10.524042 8.167603 7.323841 9.098817 4.541166 11.465803 0.000000 3.958189 5.563172 8.464060 7.506114 4.099237 4.545572 5.470248 2.709958 2.066778 4.457370 4.559093 5.358054 6.172728 4.032304 4.990169 6.398182 5.113533 7.335856 2.867205 2.203499 3.437792 1.097957 3.859121 3.291432 4.946160 6.434803 5.231159 6.729170 4.688987 6.786397 6.165110 7.306721 4.682550 4.721797 6.162151 2.073658 9.229410 4.348077 0.000000 8.567896 8.294266 12.638044 11.540662 4.926490 4.894831 9.148516 5.857747 3.430899 2.676364 8.368409 9.883432 10.252691 7.131705 8.132701 11.145235 9.483843 11.454538 4.676690 3.440267 2.174323 3.858912 1.095736 2.199453 4.064889 4.837638 8.890387 10.628279 7.105494 11.520397 11.042540 11.977559 9.227247 8.726615 10.420771 6.006244 13.419237 2.536284 4.953733 0.000000 9.242178 9.714798 13.642142 12.625748 6.769029 3.225473 10.369560 7.104355 3.268046 1.022411 9.508015 10.588769 11.273661 8.508583 9.499284 11.660101 10.085447 12.500441 6.190718 4.720529 3.947119 4.383570 2.558605 2.064558 2.075608 2.506201 10.063667 11.683540 8.704484 12.080855 11.334227 12.521158 9.579326 9.492815 11.011315 6.939100 14.435053 4.684766 5.301947 2.363421 0.000000 10.465980 11.803103 15.064841 14.107204 9.232069 2.956468 12.140651 9.082629 4.794894 2.973690 11.192322 11.821449 12.812372 10.502928 11.489357 12.605521 11.300245 13.983253 8.449370 6.971874 6.591112 6.132588 5.316220 4.271763 2.164362 1.105825 11.718732 13.282269 10.874110 13.020265 12.040325 13.485455 10.554063 10.944606 12.188828 8.667916 15.827696 7.472559 6.687081 5.331310 2.994832 0.000000 10.792077 11.738604 15.183795 14.479372 9.692505 2.619079 12.336620 9.380257 5.138664 3.332041 11.565911 11.909675 12.922962 10.814686 11.593625 12.720677 11.171137 14.203219 8.837261 7.355775 7.001332 6.485070 5.721635 4.647162 2.154170 1.100504 12.228415 13.257642 11.277559 13.271487 12.133329 13.501327 10.399772 10.776952 11.953734 8.882669 16.010332 7.894858 7.019182 5.732580 3.478528 1.783235 0.000000 10.896265 11.550887 15.335012 14.449672 8.943418 3.323252 12.227918 9.060511 4.911406 2.604076 11.399165 12.153168 12.998343 10.491926 11.391969 13.104252 11.519141 14.260401 8.277794 6.783627 6.124695 6.204399 4.741278 4.005038 2.218380 1.105157 11.996592 13.367744 10.788140 13.588037 12.638285 13.933403 10.872211 11.007699 12.375483 8.748351 16.148460 6.874860 6.961200 4.476636 2.223580 1.789967 1.797306 0.000000 0.4137773 0.0721667 0.0655167 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= 283 283 283 283 283 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 19306 NPrTT= 98502 LenC2= 14712 LenP2D= 44719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.11D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 283 283 283 283 283 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1611.51387587361 -1611.19130374623 0.322572127381 -1611.88873796500 -0.697434218779 -1611.98321971133 -0.094481746331 -1612.08278732373 -0.099567612400 -1612.09044023184 -0.007652908106 -1612.09186042145 -0.001420189612 -1612.09201016726 -0.000149745812 -1612.09202356903 -0.000013401766 -1612.09231678016 -0.000293211131 -1612.09231866013 -0.000001879971 -1612.09231293375 0.000005726377 -1612.09232190578 -0.000008972022 -1612.09232212335 -0.000000217571 -1612.09232212973 -0.000000006386 -1612.09232212992 -0.000000000191 -1612.09232213006 -0.000000000140 -1612.09232213010 -0.000000000035 -1612.09232213 18 1.606772554142e+03 -8.687720713871e+03 3.016573788132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 402653184 MDV= 402463011 LenX= 402463011 LenY= 402370154 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. 9.18455825e-01 8.35658504e-01 -1.97523697e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024008534 0.001222719 0.033668369 0.003830417 0.022581437 -0.080843362 -0.015749306 0.017056275 -0.018661258 -0.001215615 -0.047053252 0.055569570 -0.002336717 -0.070110078 -0.018746940 -0.051536806 0.049290845 0.024317719 0.009369053 0.004787382 -0.007883972 0.001916506 -0.013235495 0.000834978 0.012631242 0.002310432 -0.000704657 -0.004686792 -0.000106356 0.004480939 -0.011887174 -0.016401958 -0.007967469 -0.000544678 -0.001109128 -0.004044603 -0.015416369 -0.004864176 -0.012356498 0.007333603 -0.010146214 -0.008976129 -0.012571441 -0.025002985 0.083735233 -0.012063289 0.011358100 0.013930171 0.005651775 0.014645418 -0.009860432 0.003827639 0.039218477 -0.044867261 -0.009387859 0.063763910 0.015315041 -0.005503339 -0.000707452 0.000077737 -0.001302480 -0.009096049 -0.005774590 -0.002163714 0.003739698 0.000300280 0.004977459 0.003793565 0.002082498 -0.002050338 0.004501150 0.005990709 0.039539246 -0.051472101 -0.030300044 0.015451326 0.009605105 0.009925546 0.002409212 0.004457389 -0.001941518 0.003300877 -0.008380976 0.014567660 0.005659642 0.012813776 0.001752627 0.000623869 -0.002332791 -0.001967002 0.004200963 0.001082291 -0.000764983 -0.002598751 0.003045531 -0.004054867 0.001291031 -0.000605290 0.003762286 0.000792618 -0.004169981 -0.002841521 -0.004652881 0.002770343 -0.001820028 0.001471439 0.002084007 0.001262090 0.002110340 -0.001853794 0.002896513 -0.000767887 0.000010903 0.000853900 0.001139993 -0.001472312 -0.001370775 0.005076259 -0.000345035 -0.003871881 0.001211385 0.001648601 0.001493598 0.000305429 -0.005178153 0.000268163 -0.002766250 -0.000735083 -0.001439128 0.001071829 -0.001408694 -0.006026709 0.083735233 0.019621614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1612.12485928356 -1612.12494276655 -0.000083482991 -1612.12503742266 -0.000094656113 -1612.12502493825 0.000012484414 -1612.12504230433 -0.000017366087 -1612.12504230307 0.000000001268 -1612.12504242987 -0.000000126806 -1612.12504243469 -0.000000004822 -1612.12504243534 -0.000000000647 -1612.12504243543 -0.000000000087 -1612.12504243537 0.000000000057 -1612.12504244 11 1.605538735668e+03 -8.602500406315e+03 2.974604193336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 402653184 MDV= 402463011 LenX= 402463011 LenY= 402370154 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 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0.171033 -0.165090 -0.413230 -0.200326 -0.279117 -0.186350 -0.079346 -0.389639 0.031563 -0.424443 -0.473211 -0.116999 -0.181480 -0.141169 0.103330 -0.673181 -0.673667 0.177969 0.184984 0.260585 -0.241542 -0.484402 -0.353546 0.211614 0.216687 -0.784275 0.332224 0.303654 0.311634 0.250415 0.235781 0.231707 0.239102 0.258644 0.222054 0.327982 0.387203 0.284516 0.243428 0.229927 0.309549 0.256803 0.264898 0.213727 0.00000 3.56863630e-01 3.48115188e-01 5.52844967e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9071 0.8848 1.4052 1.8921 -87.7943 -170.8125 -173.8287 -27.3363 -14.3820 -1.9565 56.3508 -26.6674 -29.6835 -27.3363 -14.3820 -1.9565 270.3908 35.8661 -71.2217 -28.0135 -16.0538 -16.4883 45.7506 12.5041 -30.1020 -24.7398 -11394.3445 -2292.9927 -1401.3952 -529.9373 -119.7258 -144.9527 -447.4359 139.5663 -391.1719 -3328.4358 -3106.3327 -578.7531 8.3035 -4.1111 -75.5965 0 -1612.1250424 5.79E-9 6.709E-6 41.8954781,-19.8265292,-22.0689488,-20.3238639,-10.692675,-1.4546157 C01 [X(C16H18N4O5S1)] 0.3568636 0.3481152 0.552845 @ -0.000000701 -0.000001679 0.000002096 -0.000000945 -0.000002827 0.000000826 0.000004014 -0.000006470 0.000001710 0.000001512 -0.000006988 -0.000001896 0.000001602 0.000006078 -0.000001824 0.000002429 0.000008676 -0.000004823 -0.000001250 -0.000002033 -0.000001775 0.000007182 -0.000001950 -0.000001547 0.000003822 0.000006021 -0.000002271 0.000012077 0.000027975 0.000001754 -0.000000766 -0.000009926 -0.000003392 0.000001460 -0.000005478 0.000005716 0.000001090 0.000004638 0.000000607 0.000004307 -0.000002818 -0.000000542 0.000000505 0.000006054 -0.000009692 -0.000000039 -0.000006864 -0.000001547 -0.000003001 -0.000002750 0.000001402 -0.000003025 0.000000522 0.000000546 -0.000002168 -0.000001648 -0.000006918 0.000003504 -0.000000137 -0.000000268 -0.000004202 0.000004552 -0.000003252 -0.000002676 0.000007656 -0.000004601 0.000002547 0.000008182 -0.000002751 -0.000005551 -0.000004016 -0.000002073 -0.000004134 -0.000043514 0.000018741 -0.000020766 -0.000012491 -0.000000900 0.000001775 -0.000001499 -0.000000888 -0.000001804 -0.000000725 0.000002078 0.000000086 0.000002521 -0.000001486 -0.000000601 -0.000006367 0.000002808 -0.000001457 -0.000005039 0.000003608 -0.000001948 -0.000005639 0.000004111 -0.000001873 -0.000001766 0.000005413 -0.000001656 0.000002134 0.000003086 -0.000001506 -0.000000094 0.000003671 -0.000000637 0.000003201 0.000002213 0.000000945 -0.000004984 0.000000021 0.000002212 0.000003922 -0.000004636 -0.000001076 -0.000001845 0.000001149 0.000000799 0.000005195 -0.000003590 0.000003507 0.000003087 0.000001508 0.000001955 0.000008157 -0.000003333 0.000004490 0.000018505 0.000001372 -0.000000036 0.000012468 -0.000000431 360.25999999999976 AuxInfo=1/0/N:26,16,17,21,23,22,25,20,24,14,13,19,15,11,18,12,9,10,8,7,6,5,2,3,4,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,17.2,21.1,22.1,23.1,25.1/rA:44SO1OO1O1O1NNN2NCCCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s1;s7s12;s8s11;s2s7s14;s12;s12;s3s4s13;s5s8;s19;s20;s9s20;s21;s9s10s23;s6s10;s25;s11;s13;s14;s16;s16;s16;s17;s17;s17;s8;s3;s21;s22;s23;s10;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000264087 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H18N4O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.25999999999976 0 1 AuxInfo=1/0/N:26,16,17,21,23,22,25,20,24,14,13,19,15,11,18,12,9,10,8,7,6,5,2,3,4,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,17.2,21.1,22.1,23.1,25.1/rA:44SO1OO1O1O1NNN2NCCCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s1;s7s12;s8s11;s2s7s14;s12;s12;s3s4s13;s5s8;s19;s20;s9s20;s21;s9s10s23;s6s10;s25;s11;s13;s14;s16;s16;s16;s17;s17;s17;s8;s3;s21;s22;s23;s10;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30103.inp" -scrdir="/scratch/" chk=000264087-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264087 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 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000418 0.000099 0.066341 0.026090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.258678e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2410.2323467341 304 708 304 99 99 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 44 44 44 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 0 360.25999999999976 AuxInfo=1/0/N:26,16,17,21,23,22,25,20,24,14,13,19,15,11,18,12,9,10,8,7,6,5,2,3,4,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,17.2,21.1,22.1,23.1,25.1/rA:44SO1OO1O1O1NNN2NCCCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s1;s7s12;s8s11;s2s7s14;s12;s12;s3s4s13;s5s8;s19;s20;s9s20;s21;s9s10s23;s6s10;s25;s11;s13;s14;s16;s16;s16;s17;s17;s17;s8;s3;s21;s22;s23;s10;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.392527 0.000000 4.754829 5.275458 0.000000 3.761293 5.191170 2.326558 0.000000 5.324766 4.503487 8.506494 7.186767 0.000000 8.209273 9.379299 12.579953 11.915217 7.719947 0.000000 2.698631 2.438850 3.597996 2.875934 4.927318 9.821037 0.000000 3.202805 3.320615 6.809878 5.744455 2.328319 7.018828 3.324211 0.000000 6.024168 7.077598 10.486146 9.538880 4.864400 2.922062 7.385446 4.307127 0.000000 8.414757 9.082514 12.840003 11.891973 6.441972 2.366424 9.661835 6.466109 2.391468 0.000000 1.914330 3.364283 4.558004 3.175680 4.219714 9.070843 1.481412 2.585624 6.510106 8.813422 0.000000 1.961393 4.005780 3.320990 3.360798 6.527206 9.296217 2.460495 4.354397 7.364870 9.724259 2.811344 0.000000 2.828029 3.259140 2.403245 2.481905 6.304063 10.343310 1.460454 4.461785 8.157916 10.487859 2.517630 1.596271 0.000000 2.982773 2.636091 5.715616 4.564215 2.822661 8.428101 2.140995 1.438766 5.736034 7.895491 1.576820 3.841235 3.491338 0.000000 3.375081 1.240486 4.814670 4.278656 4.012266 9.165168 1.428673 2.593135 6.698964 8.845002 2.134426 3.337608 2.615339 1.583830 0.000000 2.840931 5.491815 3.203805 3.533966 7.920652 10.105755 3.773940 5.743717 8.396029 10.754422 4.002801 1.540492 2.633027 5.250315 4.829531 0.000000 2.861913 3.766138 4.324322 4.791719 6.658919 8.588469 3.222167 4.419114 6.938595 9.192422 3.729733 1.543934 2.562659 4.236684 3.512238 2.548794 0.000000 3.613413 4.529621 1.397732 1.247197 7.252089 11.613424 2.448675 5.600328 9.368978 11.727670 3.218902 2.601083 1.528138 4.474225 3.811542 2.881628 3.869192 0.000000 4.487034 4.221743 8.118720 6.929112 1.271207 6.696161 4.564161 1.392889 3.844115 5.701361 3.782330 5.745977 5.798857 2.473153 3.684595 7.118086 5.750132 6.883408 0.000000 5.187764 5.330049 9.235066 8.125094 2.422590 5.299787 5.781210 2.459452 2.454856 4.202672 4.951268 6.525755 6.866136 3.810181 4.914646 7.814103 6.321794 8.031308 1.499105 0.000000 6.597311 6.302501 10.533229 9.396877 2.857085 5.363487 7.010760 3.730775 2.833676 3.713518 6.229192 7.910126 8.166164 4.965374 6.027709 9.224522 7.649573 9.328118 2.503686 1.421163 0.000000 4.895379 5.857217 9.279827 8.275443 3.714068 4.194054 6.078976 2.953646 1.359730 3.623804 5.195508 6.269972 6.932815 4.379292 5.396657 7.401510 5.966570 8.125772 2.585793 1.418323 2.422832 0.000000 7.499667 7.467930 11.642595 10.560650 4.252286 4.396752 8.196658 4.888080 2.447199 2.440029 7.389003 8.830107 9.257468 6.216921 7.238789 10.068980 8.450997 10.461248 3.795091 2.440555 1.400689 2.763594 0.000000 7.212614 7.768315 11.578429 10.584688 5.059659 3.029162 8.319068 5.081566 1.362200 1.413034 7.470421 8.546618 9.210945 6.503360 7.488618 9.655487 8.092600 10.437804 4.288522 2.789696 2.432440 2.329546 1.427820 0.000000 8.814528 9.773361 13.257314 12.446945 7.583515 1.253329 10.291604 7.264761 2.999204 1.418546 9.477412 10.027062 10.959126 8.701264 9.553832 10.926894 9.393751 12.217277 6.705326 5.225653 4.974145 4.349194 3.790368 2.560129 0.000000 10.296646 11.268505 14.777593 13.933940 8.888297 2.448044 11.807173 8.738758 4.463490 2.456377 10.962581 11.538293 12.485298 10.175686 11.060527 12.401329 10.904239 13.730550 8.096829 6.601052 6.166540 5.813155 4.854933 3.834046 1.531470 0.000000 2.494927 4.258994 4.690173 2.826031 4.578644 9.771265 2.200529 3.348260 7.142393 9.411642 1.096320 3.507539 3.095617 2.317017 3.028275 4.416671 4.655042 3.292854 4.338856 5.543222 6.758004 5.841265 7.939808 8.070419 10.121111 11.569453 0.000000 3.741558 3.026703 2.448682 3.296853 6.778549 10.700868 2.103748 4.989377 8.628818 10.898073 3.418116 2.210271 1.102910 4.065468 2.819873 3.162070 2.574388 2.154472 6.291661 7.336877 8.582750 7.434821 9.662244 9.639280 11.344535 12.875834 4.083278 0.000000 3.913233 3.145578 6.287517 4.931622 2.338862 9.004933 2.810868 2.067060 6.192107 8.199989 2.263985 4.821139 4.257043 1.103683 2.248960 6.179039 5.302522 5.024810 2.521063 4.005333 4.944370 4.847123 6.290048 6.788075 9.140998 10.564439 2.575636 4.813092 0.000000 2.969898 5.998989 3.096142 2.943159 8.080192 10.664820 3.940722 6.033217 8.822298 11.201893 3.977867 2.202671 2.919730 5.418187 5.179110 1.102952 3.516279 2.650956 7.370050 8.145038 9.554945 7.789061 10.445919 10.075814 11.430945 12.889942 4.111469 3.658705 6.230305 0.000000 3.049407 6.126278 4.284147 4.527451 8.254529 9.540459 4.576828 5.996733 8.079485 10.390682 4.595451 2.181506 3.582261 5.753370 5.482389 1.103717 2.749936 3.966237 7.328539 7.826043 9.240387 7.220860 9.952797 9.390084 10.433929 11.870691 5.051865 4.074634 6.741566 1.783587 0.000000 3.845628 5.757265 2.804141 3.857746 8.695271 10.893203 4.245047 6.537236 9.273463 11.608423 4.780931 2.183364 2.880134 5.958571 5.277853 1.105927 2.837449 2.987230 7.928171 8.661804 10.054433 8.284559 10.912743 10.516326 11.752163 13.232264 5.215140 3.063138 6.870911 1.797363 1.787391 0.000000 2.980364 4.587606 5.223127 5.549045 6.919781 7.815521 4.077905 4.613280 6.421821 8.639656 4.267777 2.189745 3.527276 4.735798 4.292281 2.836182 1.103429 4.740218 5.872415 6.196547 7.529622 5.603467 8.175735 7.642656 8.704068 10.187639 5.173099 3.663576 5.836784 3.814611 2.588159 3.266258 0.000000 3.107857 2.844931 4.797678 5.115953 5.880688 8.237666 2.941332 3.748047 6.452295 8.647265 3.531155 2.209741 2.730327 3.629068 2.785482 3.519413 1.103653 4.222953 5.011713 5.622136 6.881679 5.429815 7.732466 7.499821 8.954703 10.476887 4.574106 2.615595 4.671687 4.381873 3.795731 3.822506 1.786288 0.000000 3.861124 4.201178 4.132708 5.132075 7.598882 9.403278 3.843596 5.423695 7.917186 10.112699 4.612091 2.186037 2.896950 5.137683 4.170805 2.759389 1.107508 4.044874 6.740190 7.328533 8.619385 6.989006 9.409142 9.049526 10.256853 11.753467 5.488256 2.539989 6.159314 3.806204 3.017956 2.596969 1.789169 1.789312 0.000000 2.762703 3.574617 6.720973 5.843466 3.247472 6.412358 3.489605 1.023393 3.898989 6.188888 2.798537 3.895785 4.347715 2.111421 2.917279 5.223059 3.779899 5.583020 2.113022 2.633401 4.018449 2.612840 4.966091 4.875926 6.811871 8.321851 3.677141 4.860362 2.978569 5.625445 5.325232 6.037347 3.787209 3.195632 4.828287 0.000000 5.408294 6.149983 0.996282 2.419422 9.175566 13.402490 4.351600 7.566617 11.272489 13.640582 5.178365 4.143710 3.279904 6.420439 5.629504 3.809224 5.251759 1.972771 8.848389 9.998542 11.295174 10.056810 12.424315 12.371774 14.069980 15.582580 5.121355 3.424437 6.903074 3.456820 4.852827 3.413569 6.097118 5.763537 5.069507 7.519933 0.000000 7.088995 6.308660 10.727832 9.539236 2.513767 6.403747 7.141477 4.028331 3.927550 4.619808 6.430333 8.349178 8.404248 5.048995 6.087679 9.725108 8.157169 9.513459 2.671236 2.167724 1.094278 3.413412 2.185229 3.442387 5.940124 7.039320 6.890025 8.790959 4.805567 10.013909 9.850046 10.524042 8.167603 7.323840 9.098816 4.541166 11.465803 0.000000 3.958189 5.563172 8.464060 7.506115 4.099237 4.545571 5.470249 2.709958 2.066779 4.457370 4.559093 5.358054 6.172729 4.032304 4.990170 6.398183 5.113532 7.335856 2.867206 2.203499 3.437793 1.097957 3.859120 3.291432 4.946160 6.434803 5.231160 6.729169 4.688987 6.786397 6.165110 7.306721 4.682550 4.721797 6.162150 2.073658 9.229410 4.348077 0.000000 8.567896 8.294266 12.638043 11.540662 4.926490 4.894831 9.148517 5.857748 3.430899 2.676365 8.368409 9.883432 10.252691 7.131705 8.132701 11.145235 9.483843 11.454537 4.676690 3.440267 2.174322 3.858912 1.095736 2.199453 4.064889 4.837638 8.890388 10.628278 7.105494 11.520397 11.042540 11.977558 9.227247 8.726614 10.420771 6.006244 13.419237 2.536284 4.953733 0.000000 9.242178 9.714798 13.642142 12.625748 6.769028 3.225474 10.369561 7.104355 3.268046 1.022411 9.508015 10.588769 11.273661 8.508583 9.499284 11.660101 10.085447 12.500441 6.190718 4.720529 3.947119 4.383570 2.558605 2.064558 2.075608 2.506201 10.063667 11.683540 8.704484 12.080855 11.334227 12.521158 9.579326 9.492814 11.011315 6.939099 14.435053 4.684766 5.301946 2.363421 0.000000 10.465980 11.803103 15.064841 14.107204 9.232069 2.956468 12.140652 9.082629 4.794893 2.973689 11.192322 11.821449 12.812373 10.502928 11.489357 12.605522 11.300244 13.983253 8.449370 6.971875 6.591112 6.132588 5.316221 4.271763 2.164362 1.105825 11.718732 13.282269 10.874110 13.020265 12.040325 13.485455 10.554064 10.944606 12.188828 8.667916 15.827696 7.472559 6.687081 5.331310 2.994833 0.000000 10.792077 11.738604 15.183795 14.479372 9.692504 2.619079 12.336620 9.380257 5.138664 3.332040 11.565911 11.909675 12.922963 10.814685 11.593625 12.720678 11.171136 14.203219 8.837261 7.355775 7.001332 6.485070 5.721635 4.647162 2.154170 1.100504 12.228415 13.257642 11.277559 13.271487 12.133329 13.501327 10.399772 10.776951 11.953734 8.882669 16.010332 7.894858 7.019182 5.732579 3.478528 1.783235 0.000000 10.896265 11.550887 15.335012 14.449672 8.943418 3.323252 12.227919 9.060512 4.911406 2.604076 11.399166 12.153168 12.998344 10.491926 11.391969 13.104253 11.519141 14.260402 8.277795 6.783628 6.124696 6.204400 4.741279 4.005039 2.218380 1.105157 11.996593 13.367745 10.788140 13.588037 12.638285 13.933404 10.872211 11.007699 12.375483 8.748352 16.148460 6.874861 6.961200 4.476636 2.223580 1.789967 1.797305 0.000000 C16H18N4O5S 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 0 360.25999999999976 AuxInfo=1/0/N:26,16,17,21,23,22,25,20,24,14,13,19,15,11,18,12,9,10,8,7,6,5,2,3,4,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,17.2,21.1,22.1,23.1,25.1/rA:44SO1OO1O1O1NNN2NCCCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7;s1;s7s12;s8s11;s2s7s14;s12;s12;s3s4s13;s5s8;s19;s20;s9s20;s21;s9s10s23;s6s10;s25;s11;s13;s14;s16;s16;s16;s17;s17;s17;s8;s3;s21;s22;s23;s10;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4137773 0.0721667 0.0655167 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= 19306 NPrTT= 98502 LenC2= 14712 LenP2D= 44719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.11D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 283 283 283 283 283 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1611.52810897775 -1610.54944662985 0.978662347899 -1611.48479438651 -0.935347756660 -1612.06570833471 -0.580913948201 -1612.06742583329 -0.001717498578 -1612.12092734674 -0.053501513448 -1612.12420259528 -0.003275248546 -1612.12465588402 -0.000453288734 -1612.12473765929 -0.000081775273 -1612.12477927171 -0.000041612420 -1612.12478497325 -0.000005701545 -1612.12501341235 -0.000228439101 -1612.12501546653 -0.000002054173 -1612.12501472113 0.000000745393 -1612.12501734436 -0.000002623221 -1612.12501760080 -0.000000256445 -1612.12501761567 -0.000000014871 -1612.12501761611 -0.000000000442 -1612.12501761620 -0.000000000086 -1612.12501761616 0.000000000038 -1612.12501762 20 1.605538793109e+03 -8.602500201031e+03 2.974604043572e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300034 IEndB= 300034 NGot= 402653184 MDV= 402462511 LenX= 402462511 LenY= 402369654 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652436 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= 640000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 5.42D+02 1.23D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 2.37D+02 2.54D+00. 132 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 8.43D-01 1.04D-01. 132 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 5.33D-04 1.61D-03. 110 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 7.03D-08 1.72D-05. 19 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 5.37D-12 2.69D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 1.67D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 660 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.308 -6.422 238.553 -1.325 -3.614 156.825 519.056 -6.570 498.223 -10.305 -13.185 319.580 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7959.800S Tue Mar 6 02:38:42 2018 -88.09759 -18.83696 -18.79294 -18.77474 -18.74652 -18.74466 -14.05843 -14.05514 -14.04379 -14.01150 -10.06369 -10.02469 -10.01914 -10.01661 -10.00168 -9.99026 -9.98584 -9.98377 -9.97155 -9.95790 -9.93757 -9.93699 -9.93528 -9.91336 -9.91181 -9.91068 -7.69828 -5.72132 -5.71735 -5.70744 -1.04337 -0.98626 -0.96434 -0.96242 -0.95926 -0.92328 -0.90451 -0.86171 -0.85329 -0.78633 -0.75512 -0.73690 -0.72243 -0.68435 -0.68106 -0.66217 -0.64633 -0.61708 -0.60512 -0.58977 -0.58646 -0.55963 -0.53999 -0.53523 -0.51177 -0.51142 -0.49605 -0.48628 -0.46633 -0.45464 -0.44491 -0.43780 -0.43562 -0.43357 -0.42803 -0.41702 -0.41572 -0.40915 -0.39910 -0.39429 -0.39053 -0.38719 -0.38369 -0.37350 -0.36855 -0.36497 -0.36115 -0.35655 -0.35510 -0.35413 -0.35201 -0.34873 -0.34505 -0.32957 -0.32844 -0.32514 -0.30206 -0.29808 -0.28470 -0.27335 -0.26118 -0.25555 -0.23850 -0.23470 -0.22690 -0.22109 -0.21778 -0.21193 -0.19743 -0.09187 -0.08168 -0.07353 -0.06275 -0.03951 -0.03626 -0.01144 0.00585 0.01548 0.03414 0.05220 0.06449 0.06651 0.08370 0.08574 0.08687 0.09368 0.09622 0.10323 0.10488 0.10830 0.11355 0.11957 0.12416 0.13107 0.13658 0.14058 0.14519 0.14813 0.14868 0.15752 0.16143 0.16740 0.17485 0.17916 0.18637 0.18844 0.19431 0.20047 0.20917 0.21535 0.21739 0.22214 0.22644 0.23331 0.23680 0.23847 0.24236 0.25018 0.25600 0.26018 0.26463 0.26653 0.27027 0.27697 0.27967 0.28389 0.29543 0.30051 0.30486 0.31226 0.32138 0.32661 0.33439 0.33599 0.34170 0.34714 0.35033 0.35538 0.36383 0.36800 0.37160 0.37947 0.38641 0.38863 0.39312 0.39776 0.40490 0.41544 0.42194 0.42637 0.43428 0.43562 0.44083 0.44488 0.45277 0.46820 0.47039 0.47890 0.48419 0.49461 0.50468 0.51128 0.51784 0.53549 0.53734 0.54923 0.56278 0.56481 0.57203 0.58342 0.58933 0.59720 0.60025 0.60303 0.62001 0.64133 0.65398 0.65752 0.67116 0.67599 0.67913 0.68678 0.69826 0.72167 0.73049 0.73491 0.74422 0.76625 0.78088 0.78715 0.80662 0.80787 0.81458 0.81623 0.82683 0.84583 0.84974 0.86347 0.87528 0.88301 0.89655 0.90883 0.91484 0.92286 0.93250 0.94388 0.95961 0.96976 0.97435 0.98704 0.99306 1.00684 1.01697 1.03192 1.04424 1.05676 1.06184 1.07052 1.08025 1.09465 1.11234 1.11698 1.13640 1.13670 1.14482 1.17030 1.17787 1.19312 1.20377 1.21142 1.23425 1.25770 1.28204 1.36732 1.39140 1.40003 1.50196 1.51473 1.55703 1.62539 1.64659 1.69186 1.70611 1.71599 5.15192 5.17470 5.25237 7.45183 22.29713 22.36039 22.39783 22.43291 22.45658 22.49652 22.51353 22.54148 22.58188 22.58393 22.59589 22.61093 22.63135 22.64180 22.64978 22.72768 31.46147 31.48826 31.49927 31.54771 41.44613 41.51704 41.53018 41.53103 41.55315 191.69525 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 S O O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.171054 -0.165088 -0.413221 -0.200284 -0.279078 -0.186396 -0.079311 -0.389560 0.031484 -0.424531 -0.473598 -0.116220 -0.181787 -0.141081 0.103283 -0.673390 -0.673735 0.177948 0.184994 0.260504 -0.241541 -0.484430 -0.353406 0.211771 0.216781 -0.784347 0.332353 0.303738 0.311569 0.250406 0.235785 0.231708 0.239062 0.258639 0.222016 0.327910 0.387206 0.284500 0.243370 0.229861 0.309570 0.256830 0.264921 0.213744 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O O N N N N C C C C C C C C C C C C C C C C 0.171054 -0.165088 -0.026016 -0.200284 -0.279078 -0.186396 -0.079311 -0.061650 0.031484 -0.114961 -0.141245 -0.116220 0.121950 0.170488 0.103283 0.044509 0.045982 0.177948 0.184994 0.260504 0.042959 -0.241059 -0.123546 0.211771 0.216781 -0.048852 0.00000 3.47944030e-01 -5.82014284e-01 -3.06647356e-01 3.51308295e+02 -6.42192716e+00 2.38553285e+02 -1.32535756e+00 -3.61409330e+00 1.56824588e+02 -8.3421 -2.4856 -0.0009 0.0001 0.0006 3.2182 14.8722 21.0271 23.9506 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6063 21.0099 23.9056 34.7686 41.1453 50.8109 59.6062 61.6970 71.4022 81.5905 105.1961 110.6678 137.2650 145.5404 158.4544 195.6880 215.8980 247.1270 247.7044 251.2085 266.5842 288.9249 302.9653 307.1724 316.1923 341.7828 356.6070 375.6355 390.3512 407.9347 421.4313 460.3103 472.6868 482.1854 511.9967 525.8910 552.3760 560.2307 581.5267 583.2028 614.7933 616.4783 619.9978 623.8586 643.2334 682.4631 690.3355 702.5702 719.8614 761.9236 779.1734 809.8891 840.0299 848.9098 857.4651 865.3923 897.4819 919.0057 924.4901 930.2412 943.7385 950.4794 980.7715 986.8693 988.6855 992.6992 1009.2060 1033.1885 1035.9301 1071.7599 1088.1402 1114.7585 1136.4385 1162.3250 1173.9188 1185.4585 1195.5765 1197.7948 1208.9242 1231.0123 1242.9380 1245.0522 1261.9848 1271.1658 1283.3730 1320.4647 1332.2872 1336.7814 1358.0772 1366.2569 1382.1029 1384.1510 1403.5719 1443.2460 1457.8538 1459.3661 1466.6902 1468.5919 1475.7830 1478.1161 1487.8835 1503.8131 1549.4436 1592.4807 1598.2015 1661.9641 1667.0465 1728.5082 2979.1083 2987.5066 2989.8606 3055.8102 3069.4560 3074.5826 3077.8124 3084.7649 3098.5274 3101.7474 3106.3571 3124.9236 3128.0090 3133.3741 3169.2848 3508.2293 3515.3222 3538.3759 6.7082 5.8389 5.3634 5.3057 5.8703 1.1478 4.2167 9.0144 6.3348 7.2834 7.6059 6.7318 5.8645 5.5451 6.9332 4.8688 4.8409 4.0316 5.8151 3.0193 1.3011 1.6336 3.4823 3.6320 2.5687 3.5985 5.3074 4.2226 4.0473 3.7386 5.7214 5.8554 6.4868 3.8425 3.1617 3.6062 4.1012 3.7573 3.0991 2.9473 1.7384 1.6403 1.2405 6.8812 3.2081 3.8928 4.5219 5.4799 6.4506 7.7097 5.0334 6.9194 3.2478 3.1783 2.4264 4.5419 4.1312 5.0897 1.6258 2.4046 1.5631 3.0522 3.6637 2.1006 2.4369 1.4610 1.5021 1.6714 2.6377 2.5507 3.2850 1.8414 1.3011 1.6104 2.4367 1.6528 2.7913 2.5338 1.9143 1.5146 1.5832 1.7463 1.7110 1.7460 3.3400 2.5867 2.9510 3.1754 1.9347 2.1003 1.2185 1.1944 1.1887 1.2289 1.0526 1.9052 1.0664 1.1980 1.0814 1.5585 1.0497 2.1709 4.1753 6.1198 6.1972 6.4343 9.0025 12.7673 1.0380 1.0363 1.0377 1.0841 1.0864 1.0957 1.0987 1.0987 1.1006 1.1003 1.0912 1.0983 1.0907 1.0906 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