Gaussian 09 GINC-KIMIK2019 CBGUSER 000211304 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.24499999999983 0 1 AuxInfo=1/0/N:11,20,19,9,10,18,17,6,7,8,16,15,12,13,14,5,4,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,11.3,12.3,14.3,15.3,16.2,18.4,19.1,20.3/rA:37S3O1N4NN2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;;s3;s3;s3;s6;s7;s9s10;s1s8;s2s4s12;s1s4s5;s4;s5s15;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23353.inp" -scrdir="/scratch/" chk=000211304.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211304 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 15 15 16 17 17 18 18 19 19 20 3 12 14 13 6 7 8 13 14 15 14 16 9 21 22 10 23 24 12 25 26 11 27 28 11 29 30 31 32 13 33 16 17 18 19 34 20 35 20 36 37 2.0217 1.8853 1.766 1.2067 1.5054 1.5046 1.5166 1.4151 1.4669 1.4242 1.3119 1.4376 1.5357 1.1129 1.1117 1.5358 1.1114 1.1147 1.5212 1.1069 1.1107 1.5327 1.1112 1.1062 1.5325 1.1064 1.1113 1.1065 1.1072 1.5143 1.1121 1.445 1.3896 1.393 1.3992 1.0878 1.3989 1.0881 1.4049 1.0894 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 12 1 1 1 6 6 7 13 13 14 14 3 3 3 9 9 21 3 3 3 10 10 23 3 3 3 12 12 25 6 6 6 11 11 27 7 7 7 11 11 29 9 9 9 10 10 31 1 1 1 8 8 13 2 2 4 1 1 4 4 4 16 5 5 15 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 3 3 3 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 12 14 14 6 7 8 7 8 8 14 15 15 16 9 21 22 21 22 22 10 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 8 13 33 13 33 33 4 12 12 4 5 5 16 17 17 15 18 18 19 34 34 20 35 35 20 36 36 19 37 37 71.8697 155.7017 89.5907 115.7748 112.1951 90.3757 111.814 112.2913 112.7856 118.3293 135.6261 106.0372 106.044 110.282 108.5279 111.057 109.6393 110.0386 107.2261 110.4565 110.9033 108.448 110.1531 109.4617 107.3402 98.162 114.0638 112.5713 113.3217 112.4619 106.3767 111.2042 109.6807 109.4801 109.7335 110.6063 106.0008 111.4058 109.3861 109.6415 110.5978 109.7666 105.8911 110.1414 110.3676 109.9785 110.3655 109.9628 105.9469 95.594 108.2083 110.1718 120.3226 112.92 108.5939 125.0335 127.9214 106.9861 109.3238 137.4048 112.5778 104.7598 133.0611 122.1752 110.5683 129.6151 119.8161 116.7228 121.2798 121.9969 117.766 120.481 121.753 121.7228 119.101 119.1762 121.797 119.1399 119.0631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 12 12 12 14 14 14 3 3 3 14 14 14 3 3 12 12 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 14 14 15 15 13 13 15 15 13 13 14 14 16 16 14 14 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 1 1 8 8 33 33 4 4 17 17 4 4 16 16 5 5 15 15 15 15 34 34 16 16 35 35 17 17 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 3 3 3 12 12 12 12 12 12 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 14 14 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 7 8 6 7 8 8 13 33 8 13 33 4 5 4 5 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 12 25 26 12 25 26 12 25 26 2 12 2 12 1 5 1 5 16 17 16 17 1 4 15 18 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 1 13 33 1 13 33 1 13 33 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 2 4 2 4 2 4 5 18 5 18 19 34 19 34 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 37 101.5948 -128.4131 -13.5178 143.563 -86.4449 28.4504 13.5414 138.0301 -103.3861 -150.4862 -25.9975 92.5864 -20.3323 148.9463 19.1272 -171.5941 72.3959 -47.72 -165.3468 -57.7791 -177.8951 64.4781 174.2738 54.1578 -63.4689 -74.5941 162.9879 45.3597 57.4078 -65.0102 177.3616 -174.9094 62.6726 -54.9556 16.1479 136.2842 -102.3818 -102.0588 18.0775 139.4115 130.5099 -109.3538 11.9802 170.7245 -11.8858 -8.1274 169.2624 -8.0305 179.8068 171.1341 -1.0286 -179.9358 -0.664 1.1157 -179.6124 -168.5984 0.4417 0.3083 -179.9586 56.6434 -64.9168 179.1676 176.0875 54.5272 -61.3884 -66.2117 172.228 56.3124 -55.9299 -178.5132 65.7786 66.9268 -55.6566 -171.3648 -175.2719 62.1447 -53.5635 -17.4373 -132.336 97.2458 -138.1284 106.9729 -23.4453 101.1756 -13.723 -144.1413 -55.3659 66.7451 -176.7163 66.1636 -171.7255 -55.1869 -177.2376 -55.1266 61.412 55.0115 -67.1007 176.3712 176.8957 54.7835 -61.7445 -66.6244 171.2634 54.7354 -157.563 25.1464 -49.4269 133.2825 82.8551 -94.4355 -0.9217 179.3153 179.7069 -0.0561 -179.1764 1.0596 -0.0084 -179.7723 -179.6572 0.3105 0.0547 -179.9775 0.0726 -179.8867 179.8347 -0.1246 0.0081 179.9775 -179.9593 0.0102 -0.0752 179.9554 179.8841 -0.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 10969 LenP2D= 34828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.37D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00210 0.00231 0.00468 0.00505 0.00590 0.01056 0.01101 0.01470 0.01710 0.01737 0.01929 0.02047 0.02066 0.02074 0.02138 0.02145 0.02162 0.02231 0.02541 0.02808 0.03108 0.03317 0.03669 0.03826 0.03923 0.04068 0.04241 0.04777 0.04787 0.04853 0.05172 0.05282 0.05504 0.05892 0.06160 0.06347 0.07478 0.07891 0.07917 0.07961 0.07996 0.08133 0.08238 0.08382 0.09155 0.09540 0.11928 0.11929 0.12644 0.15202 0.15908 0.15979 0.16000 0.16003 0.16030 0.16387 0.19405 0.19974 0.21518 0.22008 0.22717 0.24233 0.24682 0.25031 0.25465 0.25802 0.26052 0.27539 0.27760 0.28200 0.28860 0.29323 0.30143 0.31040 0.31609 0.32137 0.32292 0.32381 0.32421 0.32449 0.32473 0.32480 0.32519 0.32888 0.32904 0.32938 0.32989 0.33036 0.33152 0.34900 0.34984 0.35049 0.35192 0.35806 0.38468 0.41514 0.42201 0.42442 0.43531 0.45740 0.46536 0.51843 0.62972 0.95918 RFO step: Lambda=-2.69921357D-08. 1 2 3 0.00120368 0.00000131 0.00000000 0.00000056 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 6.06371 3.63576 3.40327 2.37462 2.80908 2.81088 2.78628 2.64400 2.70009 2.67750 2.49792 2.71206 2.91474 2.09085 2.11923 2.91455 2.11901 2.08914 2.91982 2.11092 2.08757 2.92011 2.09181 2.09147 2.92051 2.09140 2.09186 2.09737 2.09011 2.90773 2.08641 2.71633 2.65198 2.65998 2.67582 2.06518 2.67443 2.06655 2.68645 2.06955 2.06984 0.88512 2.34082 1.55730 2.13557 2.12854 1.09588 1.95544 1.97215 1.98176 2.06518 2.36056 1.85743 1.81994 1.93852 1.90293 1.93007 1.91604 1.90860 1.86628 1.93278 1.93977 1.88796 1.90368 1.92152 1.87733 1.93394 1.97429 1.90433 1.87491 1.89830 1.87587 1.93099 1.89885 1.90768 1.91278 1.93264 1.87989 1.93432 1.90667 1.89595 1.93313 1.91270 1.87989 1.92190 1.90939 1.92742 1.90994 1.92760 1.86671 1.92363 1.90384 1.85124 1.96683 1.92254 1.89188 2.18770 2.17036 1.92508 1.97254 2.32353 1.98700 1.82162 2.31260 2.14895 1.93879 2.25446 2.08993 2.02931 2.12340 2.13047 2.05524 2.10230 2.12564 2.12020 2.08017 2.08282 2.12273 2.08155 2.07891 1.19366 -2.35367 -0.57263 1.80722 -1.74010 0.04094 0.51212 2.68016 -1.56864 -2.20330 -0.03525 1.99913 -0.43107 2.69273 0.03088 -3.12851 1.75332 -0.36024 -2.40744 -1.01863 -3.13220 1.10379 2.99927 0.88571 -1.16149 -1.75561 2.40869 0.35150 1.01805 -1.10084 3.12516 -3.00485 1.15945 -0.89774 0.59275 2.69936 -1.49686 -1.42872 0.67789 2.76486 2.60266 -1.57393 0.51304 3.12152 -0.01016 -0.02609 3.12542 -0.01875 3.13704 3.12726 -0.00013 -3.13558 0.00408 0.00049 3.14015 -3.12397 -0.00028 0.00061 -3.14118 0.97843 -1.12374 3.11102 3.08427 0.98210 -1.06632 -1.15649 3.02452 0.97610 -0.98215 -3.11687 1.12012 1.15787 -0.97684 -3.02304 -3.06922 1.07925 -0.96695 -1.08220 3.06972 0.95462 3.03642 0.90516 -1.20994 1.01102 -1.12024 3.04783 -0.94659 1.15313 -3.08001 1.14725 -3.03622 -0.98617 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0.00001 0.00003 0.00001 0.00001 0.00036 -0.00027 -0.00006 -0.00129 0.00125 0.00041 -0.00007 0.00004 -0.00013 -0.00006 0.00002 0.00004 -0.00007 0.00002 0.00002 0.00002 -0.00007 -0.00002 0.00003 0.00008 0.00000 0.00000 -0.00003 -0.00005 0.00000 -0.00004 0.00007 -0.00021 0.00016 -0.00005 0.00006 0.00003 0.00003 -0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00021 0.00001 0.00007 -0.00010 0.00024 -0.00001 0.00006 -0.00001 -0.00004 0.00018 -0.00020 0.00002 -0.00003 -0.00004 0.00007 0.00005 0.00001 -0.00006 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00119 0.00083 0.00040 0.00274 0.00238 0.00196 -0.00025 -0.00049 -0.00046 0.00087 0.00062 0.00065 -0.00188 -0.00194 -0.00064 -0.00069 0.00002 0.00008 0.00001 0.00003 0.00009 0.00003 0.00023 0.00029 0.00023 0.00062 0.00061 0.00061 0.00000 -0.00002 -0.00002 -0.00012 -0.00014 -0.00014 -0.00020 0.00003 0.00001 0.00120 0.00143 0.00142 0.00138 0.00161 0.00159 -0.00006 0.00000 0.00080 0.00086 0.00052 0.00056 -0.00012 -0.00007 -0.00074 -0.00085 0.00005 -0.00006 0.00011 0.00006 -0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00001 -0.00005 -0.00001 -0.00001 -0.00006 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00003 -0.00004 -0.00002 0.00088 0.00108 0.00099 0.00071 0.00091 0.00081 0.00057 0.00077 0.00068 0.00004 0.00002 0.00000 0.00010 0.00009 0.00007 0.00007 0.00005 0.00003 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00008 -0.00008 -0.00007 -0.00041 -0.00047 -0.00073 -0.00079 -0.00049 -0.00055 -0.00002 -0.00004 0.00007 0.00006 0.00006 0.00009 -0.00007 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00004 0.00001 6.06200 3.63585 3.40317 2.37459 2.80908 2.81088 2.78634 2.64408 2.69997 2.67753 2.49806 2.71207 2.91478 2.09083 2.11923 2.91454 2.11900 2.08914 2.91973 2.11093 2.08757 2.92013 2.09181 2.09147 2.92051 2.09140 2.09185 2.09738 2.09012 2.90789 2.08637 2.71631 2.65199 2.66003 2.67585 2.06519 2.67446 2.06656 2.68648 2.06955 2.06985 0.88548 2.34055 1.55723 2.13427 2.12979 1.09629 1.95537 1.97218 1.98164 2.06513 2.36059 1.85746 1.81987 1.93854 1.90295 1.93009 1.91597 1.90858 1.86631 1.93287 1.93977 1.88796 1.90365 1.92147 1.87733 1.93390 1.97435 1.90412 1.87508 1.89825 1.87594 1.93102 1.89888 1.90764 1.91279 1.93263 1.87986 1.93432 1.90666 1.89596 1.93315 1.91270 1.87987 1.92188 1.90940 1.92741 1.90993 1.92764 1.86668 1.92342 1.90386 1.85131 1.96673 1.92278 1.89186 2.18776 2.17035 1.92504 1.97272 2.32334 1.98701 1.82159 2.31257 2.14903 1.93884 2.25447 2.08987 2.02930 2.12341 2.13047 2.05526 2.10231 2.12561 2.12017 2.08019 2.08282 2.12274 2.08153 2.07891 1.19485 -2.35284 -0.57222 1.80997 -1.73772 0.04290 0.51187 2.67967 -1.56910 -2.20243 -0.03463 1.99978 -0.43295 2.69079 0.03024 -3.12920 1.75334 -0.36017 -2.40743 -1.01860 -3.13211 1.10381 2.99951 0.88600 -1.16126 -1.75499 2.40930 0.35211 1.01805 -1.10086 3.12514 -3.00497 1.15931 -0.89788 0.59255 2.69939 -1.49684 -1.42751 0.67932 2.76627 2.60403 -1.57232 0.51464 3.12146 -0.01016 -0.02529 3.12628 -0.01824 3.13760 3.12714 -0.00021 -3.13632 0.00323 0.00054 3.14009 -3.12386 -0.00023 0.00059 -3.14119 0.97844 -1.12378 3.11102 3.08428 0.98205 -1.06633 -1.15650 3.02446 0.97608 -0.98216 -3.11689 1.12012 1.15789 -0.97683 -3.02301 -3.06925 1.07921 -0.96697 -1.08132 3.07080 0.95560 3.03713 0.90607 -1.20913 1.01159 -1.11948 3.04851 -0.94656 1.15315 -3.08001 1.14735 -3.03613 -0.98610 -3.06443 -0.96473 1.08530 0.95106 -1.14833 3.08437 3.07027 0.97088 -1.07960 -1.14124 3.04255 0.99207 -3.10023 0.03151 -0.95816 2.17357 1.17455 -1.97690 -0.00071 3.14105 -3.14050 0.00125 -3.13958 0.00245 -0.00034 -3.14150 3.14063 -0.00047 -0.00116 3.14093 -0.00060 3.14139 3.14056 -0.00064 0.00025 -3.14106 3.14134 0.00004 0.00066 -3.14122 -3.14133 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000007 0.006982 0.001204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.478421e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 15 15 16 17 17 18 18 19 19 20 3 12 14 13 6 7 8 13 14 15 14 16 9 21 22 10 23 24 12 25 26 11 27 28 11 29 30 31 32 13 33 16 17 18 19 34 20 35 20 36 37 3.2088 1.924 1.8009 1.2566 1.4865 1.4875 1.4744 1.3991 1.4288 1.4169 1.3218 1.4352 1.5424 1.1064 1.1214 1.5423 1.1213 1.1055 1.5451 1.117 1.1047 1.5453 1.1069 1.1068 1.5455 1.1067 1.107 1.1099 1.106 1.5387 1.1041 1.4374 1.4034 1.4076 1.416 1.0928 1.4152 1.0936 1.4216 1.0952 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-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 3 3 12 1 1 1 6 6 7 13 13 14 14 3 3 3 9 9 21 3 3 3 10 10 23 3 3 3 12 12 25 6 6 6 11 11 27 7 7 7 11 11 29 9 9 9 10 10 31 1 1 1 8 8 13 2 2 4 1 1 4 4 4 16 5 5 15 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 3 3 3 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 12 14 14 6 7 8 7 8 8 14 15 15 16 9 21 22 21 22 22 10 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 8 13 33 13 33 33 4 12 12 4 5 5 16 17 17 15 18 18 19 34 34 20 35 35 20 36 36 19 37 37 50.7139 134.119 89.2266 122.3589 121.9565 62.7893 112.0385 112.9956 113.5466 118.3263 135.2503 106.4227 104.2749 111.0688 109.0298 110.5851 109.7808 109.3548 106.9301 110.7404 111.1408 108.1721 109.073 110.0951 107.5631 110.8067 113.1182 109.1099 107.4245 108.7646 107.4797 110.6374 108.7961 109.3019 109.5941 110.7321 107.7097 110.8286 109.2441 108.6298 110.7604 109.5894 107.7095 110.1166 109.4001 110.4328 109.4313 110.4434 106.9543 110.2158 109.082 106.0683 112.6909 110.1532 108.3965 125.346 124.3525 110.2989 113.0182 133.1287 113.8465 104.3714 132.5025 123.126 111.0845 129.1712 119.7443 116.2711 121.6619 122.067 117.7565 120.4531 121.7904 121.4787 119.1848 119.3365 121.6234 119.2638 119.1128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 12 12 12 14 14 14 3 3 3 14 14 14 3 3 12 12 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 14 14 15 15 13 13 15 15 13 13 14 14 16 16 14 14 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 1 1 8 8 33 33 4 4 17 17 4 4 16 16 5 5 15 15 15 15 34 34 16 16 35 35 17 17 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 3 3 3 12 12 12 12 12 12 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 14 14 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 7 8 6 7 8 8 13 33 8 13 33 4 5 4 5 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 12 25 26 12 25 26 12 25 26 2 12 2 12 1 5 1 5 16 17 16 17 1 4 15 18 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 1 13 33 1 13 33 1 13 33 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 2 4 2 4 2 4 5 18 5 18 19 34 19 34 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 68.3916 -134.8554 -32.8091 103.5463 -99.7007 2.3456 29.3421 153.562 -89.8765 -126.2398 -2.0199 114.5416 -24.6985 154.2819 1.7694 -179.2503 100.4579 -20.6403 -137.9364 -58.3635 -179.4616 63.2422 171.8458 50.7476 -66.5485 -100.5892 138.0076 20.1393 58.3299 -63.0733 179.0584 -172.1653 66.4315 -51.4368 33.9623 154.6618 -85.7637 -81.8594 38.8401 158.4146 149.1212 -90.1793 29.3952 178.8498 -0.5819 -1.4951 179.0732 -1.0744 179.7391 179.1787 -0.0077 -179.6556 0.2336 0.0278 179.9171 -178.9902 -0.0163 0.0347 -179.9765 56.06 -64.3857 178.2485 176.7157 56.27 -61.0958 -66.2622 173.2921 55.9263 -56.2733 -178.5833 64.1781 66.3411 -55.969 -173.2076 -175.8533 61.8367 -55.4019 -62.0056 175.8821 54.6955 173.9743 51.862 -69.3247 57.927 -64.1853 174.6281 -54.2357 66.0693 -176.4716 65.7327 -173.9623 -56.5032 -175.5828 -55.2778 62.1814 54.4952 -65.7909 176.7248 175.9173 55.6311 -61.8532 -65.3841 174.3297 56.8454 -177.6063 1.8322 -54.8569 124.5816 67.3251 -113.2363 -0.0393 179.9707 -179.9418 0.0682 -179.8876 0.1354 -0.0157 -179.9927 179.9467 -0.0267 -0.0654 179.9612 -0.0364 179.988 179.9405 -0.0351 0.0152 -179.9701 179.9883 0.003 0.0375 -179.9771 -179.9869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.24499999999983 AuxInfo=1/0/N:11,20,19,9,10,18,17,6,7,8,16,15,12,13,14,5,4,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,11.3,12.3,14.3,15.3,16.2,18.4,19.1,20.3/rA:37S3O1N4NN2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;;s3;s3;s3;s6;s7;s9s10;s1s8;s2s4s12;s1s4s5;s4;s5s15;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.919089 0.000000 2.021674 4.420309 0.000000 2.642948 2.327906 4.148451 0.000000 2.872505 4.633624 4.865316 2.313184 0.000000 3.000019 5.521413 1.505388 5.285496 5.825028 0.000000 2.940910 5.202276 1.504558 4.946708 5.483704 2.492624 0.000000 2.535247 3.185738 1.516609 3.641359 5.057699 2.509645 2.516193 0.000000 3.508710 6.755072 2.495485 6.095107 6.071121 1.535731 2.936664 3.859370 0.000000 3.465778 6.499560 2.497522 5.809126 5.751496 2.936163 1.535819 3.865734 2.513004 0.000000 4.127261 7.327786 2.939202 6.692003 6.591301 2.531840 2.534819 4.384769 1.532667 1.532498 0.000000 1.885262 2.448590 2.295503 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0.12742 -0.02468 0.24748 0.51359 0.25873 0.51307 0.27196 0.51337 0.26936 0.51034 0.25474 0.51232 0.24348 0.50753 0.24211 0.50885 0.26018 0.51307 0.27780 0.51282 0.27747 0.50869 0.25835 0.51427 0.29307 0.51437 0.26034 0.50433 0.17424 0.51423 0.21332 0.51553 0.22907 0.51850 0.25428 0.51901 0.25220 5.7909 1.7656 0.2383 6.0588 -97.9293 -132.9453 -122.4846 5.3733 2.0690 2.3090 19.8571 -15.1589 -4.6982 5.3733 2.0690 2.3090 -93.4556 -61.3384 7.3611 -27.7872 -11.5894 -11.9901 -15.4948 -4.5997 -3.1060 0.7778 -7118.2019 -1465.4976 -516.7946 -46.9891 -32.5007 -5.3136 -74.8283 -149.3351 -70.9923 -1415.5034 -1403.1090 -311.1695 -9.5885 -27.7807 -19.7750 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24499999999983 AuxInfo=1/0/N:11,20,19,9,10,18,17,6,7,8,16,15,12,13,14,5,3,4,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,11.3,12.3,14.3,15.3,16.2,19.1/rA:37SO1NNN2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s7;s9s10;s1s8;s2s4s12;s1s4s5;s4;s5s15;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.053065 0.000000 3.208776 4.447915 0.000000 2.701351 2.360271 4.757206 0.000000 2.871497 4.662576 5.884641 2.305635 0.000000 4.196641 4.878131 1.486503 5.598189 6.909531 0.000000 4.190598 5.536081 1.487451 5.794232 6.735561 2.466079 0.000000 2.853673 3.081090 1.474433 3.569682 5.063475 2.469030 2.477654 0.000000 4.996007 6.365837 2.497441 6.844945 7.845891 1.542415 2.940442 3.824909 0.000000 4.986294 6.894526 2.493209 7.007427 7.685132 2.933860 1.542313 3.827345 2.533571 0.000000 5.712798 7.231014 2.940625 7.656023 8.544694 2.539083 2.542101 4.359482 1.545253 1.545466 0.000000 1.923962 2.475637 2.485912 2.412252 3.939302 3.190554 3.765304 1.545101 4.452640 4.888697 5.326181 0.000000 2.829292 1.256597 3.860896 1.399144 3.585842 4.515780 4.999204 2.566945 5.892647 6.278048 6.751468 1.538707 0.000000 1.800934 3.615670 4.646013 1.428829 1.321840 5.626406 5.601269 3.788713 6.637716 6.612067 7.382713 2.617527 2.428231 0.000000 3.939378 3.132581 6.146820 1.416873 2.368571 6.996923 7.113454 4.904617 8.260725 8.359444 9.058516 3.820370 2.604018 2.278992 0.000000 3.970851 4.432630 6.696498 2.254935 1.435161 7.663813 7.583307 5.633450 8.769080 8.693579 9.512705 4.506914 3.648319 2.177723 1.437422 0.000000 5.253319 3.370683 7.123227 2.581430 3.704567 7.874108 8.079868 5.767451 9.238117 9.416433 10.054390 4.804772 3.359046 3.667707 1.403368 2.498076 0.000000 5.327087 5.593223 8.090197 3.594413 2.567689 9.069953 8.930018 7.006528 10.172633 10.041450 10.901826 5.906086 4.957588 3.556860 2.460729 1.407602 2.903070 0.000000 6.318852 4.783663 8.435917 3.778950 4.235003 9.240332 9.345310 7.103178 10.571311 10.663217 11.369581 6.120716 4.730898 4.591543 2.394481 2.816405 1.415981 2.476639 0.000000 6.347745 5.712172 8.851379 4.163407 3.799122 9.761335 9.715549 7.628094 10.982240 10.937631 11.744575 6.574507 5.373998 4.547334 2.779857 2.416563 2.475529 1.415248 1.421609 0.000000 3.980136 4.416938 2.122833 5.173400 6.565174 1.106428 3.415425 2.648000 2.181356 3.932154 3.498614 2.832609 4.075715 5.279403 6.547143 7.254232 7.390617 8.648567 8.754915 9.300992 0.000000 5.061736 4.960693 2.153970 6.088450 7.635366 1.121446 2.765539 2.801086 2.187056 3.366982 2.832682 3.770331 4.865969 6.326673 7.435985 8.251272 8.162221 9.641691 9.560391 10.211617 1.790106 0.000000 5.062386 5.650664 2.161712 6.286863 7.476448 2.772724 1.121330 2.818724 3.374177 2.183203 2.832673 4.300582 5.349426 6.310158 7.559789 8.179990 8.380024 9.510480 9.675732 10.173442 3.773401 2.599521 0.000000 3.951008 5.581416 2.111965 5.516993 6.231204 3.407095 1.105526 2.650041 3.932705 2.184620 3.502155 3.842949 4.937125 5.216917 6.745649 7.092916 7.750476 8.380909 8.932193 9.205463 4.222731 3.761311 1.796585 0.000000 3.833650 2.744214 2.171424 3.967049 5.796096 2.637551 3.034783 1.117048 4.143418 4.411765 4.708002 2.160741 2.720116 4.518551 5.198843 6.149277 5.823229 7.482091 7.208645 7.921837 2.749573 2.534011 2.975834 3.373337 0.000000 2.988130 3.396297 2.112057 3.553927 4.848874 3.385162 2.524918 1.104697 4.600611 3.989538 4.844869 2.169292 2.834843 3.701779 4.760372 5.394557 5.630023 6.707032 6.884857 7.340969 3.715512 3.650243 2.832895 2.243287 1.791496 0.000000 4.566045 6.566169 2.772567 6.694043 7.414444 2.169005 3.356910 4.087621 1.106938 2.818194 2.181827 4.408046 5.915837 6.289114 8.098599 8.450522 9.179978 9.833346 10.456280 10.742044 2.477761 3.094543 4.060797 4.162496 4.624549 4.834686 0.000000 5.876728 6.878321 3.446468 7.569339 8.685589 2.175429 3.936448 4.633118 1.106758 3.502360 2.196259 5.175885 6.535325 7.458660 8.971329 9.553344 9.876794 10.955661 11.232269 11.710826 2.516828 2.483988 4.183743 4.975705 4.760782 5.501332 1.787616 0.000000 5.862578 7.708333 3.443323 7.822587 8.434980 3.932281 2.174565 4.639436 3.502691 1.106721 2.196778 5.815268 7.128277 7.420026 9.129010 9.434846 10.164632 10.746350 11.382817 11.640253 4.976217 4.179852 2.478764 2.525002 5.162643 4.611191 3.839339 4.358600 0.000000 4.549039 7.096853 2.762907 6.861672 7.230681 3.345164 2.166772 4.084278 2.815209 1.106966 2.181974 4.861328 6.310931 6.254986 8.197998 8.362868 9.361704 9.685759 10.547651 10.688682 4.158808 4.049879 3.090212 2.473985 4.872026 4.223440 2.647836 3.838255 1.787606 0.000000 6.424054 7.379417 3.368035 8.098400 9.200860 2.827200 2.828947 4.619546 2.181510 2.182100 1.109879 5.764227 7.073602 7.991908 9.481927 10.062524 10.369806 11.453300 11.718408 12.201258 3.837790 2.663918 2.662765 3.843807 4.727845 5.086303 3.094601 2.499836 2.503139 3.095256 0.000000 6.443962 8.260097 3.938088 8.566788 9.289025 3.502834 3.505204 5.391848 2.191908 2.192232 1.106040 6.255247 7.725435 8.180734 9.972098 10.339158 11.019957 11.718300 12.314846 12.625375 4.344622 3.846312 3.844262 4.348014 5.792881 5.857502 2.504132 2.557627 2.556261 2.506585 1.780758 0.000000 2.469111 2.841868 2.705827 3.087599 4.566259 2.883768 4.162765 2.186735 4.070388 5.078737 5.208331 1.104079 2.158447 3.289157 4.434832 5.135733 5.346136 6.512993 6.666549 7.155664 2.180927 3.526320 4.689731 4.482276 2.556892 3.086973 3.981763 4.618490 6.100650 5.044310 5.666118 6.078491 0.000000 5.618339 2.858798 7.030286 2.936510 4.552167 7.654051 8.002923 5.617597 9.093665 9.395058 9.928157 4.786880 3.252487 4.248804 2.184905 3.490772 1.092846 3.995880 2.200551 3.474579 7.158849 7.804977 8.174238 7.775438 5.464410 5.563576 9.152905 9.657247 10.144207 9.460101 10.138696 10.936336 5.256807 0.000000 5.744603 6.567869 8.677881 4.430113 2.873392 9.705902 9.460409 7.705748 10.705660 10.474086 11.394229 6.607309 5.824889 4.085693 3.457606 2.176600 3.996635 1.093571 3.474126 2.197611 9.311852 10.353387 10.118040 8.853328 8.283916 7.370004 10.279571 11.523231 11.151525 10.021646 12.015554 12.148270 7.208317 5.089434 0.000000 7.332524 5.355861 9.274982 4.719358 5.329611 10.021989 10.177362 7.894669 11.402870 11.541162 12.210046 6.976011 5.514429 5.640169 3.393390 3.911265 2.171801 3.457749 1.095157 2.178507 9.521884 10.257421 10.425957 9.789632 7.880713 7.686107 11.346757 12.021022 12.248349 11.486287 12.495596 13.183840 7.485345 2.530391 4.367088 0.000000 7.377692 6.765709 9.931877 5.256884 4.720197 10.854592 10.769377 8.712106 12.065918 11.984431 12.818656 7.666903 6.466152 5.578420 3.874930 3.411373 3.455771 2.172131 2.176199 1.095313 10.391130 11.305370 11.227031 10.225194 9.002124 8.394622 11.806984 12.797942 12.666942 11.714280 13.282426 13.690638 8.240175 4.367263 2.526913 2.491072 0.000000 1.0045671 0.1357651 0.1264386 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 10598 LenP2D= 33407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.94D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 228 228 228 228 228 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1217.71913136139 -1217.54984915155 0.169282209839 -1217.97031639947 -0.420467247920 -1218.02899311422 -0.058676714750 -1218.10483735930 -0.075844245080 -1218.10908630347 -0.004248944166 -1218.10987825695 -0.000791953483 -1218.10999283129 -0.000114574338 -1218.11001391846 -0.000021087171 -1218.11006214859 -0.000048230129 -1218.11006180493 0.000000343658 -1218.11006253318 -0.000000728251 -1218.11006267554 -0.000000142358 -1218.11006274909 -0.000000073544 -1218.11006275158 -0.000000002491 -1218.11006275173 -0.000000000151 -1218.11006275181 -0.000000000076 -1218.11006275180 0.000000000009 -1218.11006275 18 1.213935540018e+03 -6.240097684410e+03 2.115484202008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.27831041e+00 6.94653640e-01 9.37543407e-02 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 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011242314 -0.063670757 0.001433689 -0.023014649 0.071481930 -0.010430581 0.071464527 0.058322315 -0.008687593 -0.010867239 -0.011058870 -0.002013647 -0.007603914 -0.010200158 -0.002984994 -0.000845037 -0.000172784 0.003990866 -0.002632046 -0.000549408 -0.003986270 0.007762179 0.008737551 -0.002014658 -0.000589019 -0.005411561 0.006109005 -0.002667537 -0.005270844 -0.005525800 0.005684353 -0.006321034 -0.001223264 -0.005804817 0.001076359 0.005107344 0.007678801 -0.068468337 0.009742837 -0.041688348 0.022962942 0.011126295 0.014876878 -0.007063344 0.001972163 0.015684875 0.009940306 0.001897269 0.004738280 0.011404236 0.001300439 0.003416860 -0.009733157 0.000187055 -0.011319494 0.004008633 -0.001656910 -0.011136738 -0.003050031 -0.001956992 -0.000995032 0.000688708 -0.004572435 0.000769581 0.001202380 -0.001446162 0.000791861 0.001051040 0.001676071 0.001390028 0.000048594 0.006537761 0.002212289 -0.004255546 -0.000412253 0.000790882 -0.006787045 0.001715538 0.000280270 0.002961859 -0.001333379 0.000282593 0.001750355 0.000614628 -0.000120077 0.001783896 -0.000418604 0.000858705 0.002934419 0.001441804 0.000557605 0.002906564 0.000072079 -0.000387148 0.000193455 0.000105204 -0.000365843 -0.001801340 -0.004573512 -0.000396861 0.003868189 -0.000143325 0.000124926 -0.003884099 -0.000242528 -0.003615075 0.002183120 -0.000610037 -0.004074307 -0.001808538 -0.000797101 0.071481930 0.015898405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1218.17573878661 -1218.17576152965 -0.000022743036 -1218.17576136843 0.000000161211 -1218.17576168634 -0.000000317901 -1218.17576172573 -0.000000039393 -1218.17576173289 -0.000000007162 -1218.17576173363 -0.000000000739 -1218.17576173372 -0.000000000091 -1218.17576173374 -0.000000000021 -1218.17576173 9 1.213103898751e+03 -6.087044876919e+03 2.039005365438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.122825 -18.778962 -14.085039 -14.009913 -14.004300 -10.043718 -10.003857 -9.970421 -9.960410 -9.947570 -9.946517 -9.928720 -9.926786 -9.921714 -9.915553 -9.915076 -9.914622 -9.898335 -9.897540 -9.896718 -7.723248 -5.746087 -5.742002 -5.732379 -0.996782 -0.954047 -0.858580 -0.845460 -0.792760 -0.764604 -0.728605 -0.692867 -0.690366 -0.686939 -0.666497 -0.632904 -0.595766 -0.570252 -0.563509 -0.559102 -0.546541 -0.517922 -0.499485 -0.474258 -0.469623 -0.450842 -0.439206 -0.432704 -0.418721 -0.409976 -0.409284 -0.405214 -0.398714 -0.393860 -0.385816 -0.377935 -0.365273 -0.362277 -0.354896 -0.348636 -0.338878 -0.332463 -0.326558 -0.321395 -0.317684 -0.309972 -0.288912 -0.285919 -0.281697 -0.280124 -0.252661 -0.248211 -0.233307 -0.222796 -0.202883 -0.179777 -0.089581 -0.056263 -0.038770 -0.019909 0.003248 0.012609 0.072455 0.072973 0.083869 0.091431 0.095274 0.098046 0.104340 0.113931 0.116905 0.118208 0.124956 0.132481 0.135596 0.138177 0.142715 0.146318 0.151914 0.154306 0.161673 0.168543 0.178906 0.180526 0.191031 0.195069 0.196504 0.197609 0.203884 0.210696 0.212750 0.227080 0.235411 0.239635 0.243693 0.249865 0.260903 0.262542 0.275520 0.277381 0.285014 0.288310 0.291758 0.298824 0.305301 0.311817 0.314680 0.320515 0.331310 0.337720 0.344999 0.349347 0.352897 0.356323 0.357936 0.362708 0.367946 0.370720 0.381294 0.387974 0.400316 0.414033 0.414876 0.421970 0.425495 0.426629 0.434497 0.444427 0.450516 0.455693 0.462592 0.464971 0.477083 0.486249 0.501307 0.502925 0.523841 0.527812 0.530710 0.561358 0.564535 0.581807 0.598010 0.605116 0.611153 0.632188 0.639881 0.648744 0.654537 0.681147 0.695133 0.705496 0.708409 0.755509 0.761238 0.784686 0.806442 0.835117 0.840464 0.855144 0.871412 0.882371 0.904133 0.918239 0.931242 0.937117 0.948605 0.949382 0.961617 0.963170 0.993491 0.995407 1.019015 1.023707 1.045386 1.061835 1.086127 1.099663 1.110204 1.122013 1.131035 1.134303 1.142992 1.161725 1.176122 1.192648 1.207723 1.222975 1.249731 1.268586 1.357201 1.391177 1.425174 1.444527 1.449600 1.468547 1.555396 1.681139 5.115750 5.121634 5.219855 7.473738 22.307578 22.403867 22.448119 22.484915 22.535550 22.560148 22.572743 22.574827 22.594480 22.632174 22.641478 22.662267 22.664327 22.671222 22.762168 31.474697 31.538119 31.544259 41.528400 191.737739 121.095970 29.116955 22.042629 22.046726 22.048975 15.956446 15.954216 15.955707 15.953567 15.957656 15.953452 15.958285 15.958610 15.955068 15.956360 15.954776 15.956521 15.957799 15.958455 15.957626 18.393645 17.454902 17.460254 17.474004 2.308742 2.120924 1.704856 2.067120 1.681469 1.620171 1.483943 1.782168 1.573108 1.526317 2.037761 1.711386 1.537419 1.403738 1.711410 1.644250 1.613320 1.414978 1.207454 1.246690 1.542041 1.315230 1.293549 1.246764 1.504724 1.337760 1.164028 1.217192 1.424336 1.712780 1.222084 1.407858 1.418570 1.520295 1.560125 1.407356 1.590689 1.426760 1.431061 1.124649 1.535807 1.136211 1.136471 1.627205 1.413740 1.371458 1.497829 2.164401 2.140562 1.428106 1.659637 1.696841 1.998048 1.555063 2.138398 1.708641 2.010687 2.545780 1.350816 1.401079 1.166339 1.357286 1.257999 1.243850 1.868177 1.349944 1.298322 1.195937 1.358981 1.553669 1.225666 1.746846 1.416377 1.265070 1.345621 1.419938 1.859523 1.759844 1.464282 1.681128 1.361429 1.377121 1.575382 1.250912 1.425445 1.164548 1.376107 1.520021 1.546151 1.684801 1.297626 1.348198 1.363528 1.493170 1.495173 1.735277 1.454749 1.527485 1.496510 1.634035 1.528102 1.650283 1.598980 1.638311 1.814188 1.892547 1.658278 1.691206 1.718667 1.530327 1.804558 1.982122 1.637168 1.956015 1.835719 1.808427 2.017262 2.180513 2.200458 1.760504 2.146634 1.790947 2.203992 2.192391 2.229534 2.511008 2.325598 2.291789 2.429425 2.550733 2.419368 1.905297 2.330624 2.307236 2.294609 2.016016 1.969625 2.313933 2.497904 2.194654 2.970435 2.323375 2.031530 2.123716 2.026915 2.489463 2.406287 2.461177 2.060506 2.465664 2.419346 2.437170 2.616243 2.858012 2.655699 2.648475 2.665659 2.689844 2.880080 2.906520 2.899141 2.821283 2.948012 2.940441 2.973114 2.939277 3.042509 2.917831 2.925944 2.870972 2.893675 3.028566 2.934408 2.601416 2.658881 2.667370 2.782637 2.705148 2.679180 2.791759 2.754893 2.782831 2.710646 2.686219 2.733516 2.753895 2.881879 2.871022 3.991042 3.098475 2.943431 3.993653 4.075017 5.160099 13.837952 13.881283 13.865498 29.807127 57.407716 57.407482 57.405075 57.409727 57.408996 57.404854 57.404788 57.411238 57.394540 57.391273 57.393285 57.388614 57.375259 57.390373 57.382036 80.074158 80.072326 80.067791 105.843291 495.329021 1.213103898751D+03 PT6538S 2017-11-19T21:48:36.000+01:00 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 S O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.328038 -0.159838 -0.262612 -0.305279 -0.004883 -0.333981 -0.338714 -0.298959 -0.409450 -0.408838 -0.397430 -0.620949 0.203775 -0.186585 0.346780 0.010007 -0.360951 -0.353561 -0.214428 -0.227511 0.227674 0.214971 0.217270 0.234916 0.244199 0.250358 0.230965 0.209133 0.209707 0.232963 0.192658 0.225282 0.321423 0.272451 0.255397 0.227214 0.228789 0.00000 -10.04372 -10.00386 -9.97042 -9.96041 -9.94757 -9.94652 -9.92872 -9.92679 -9.92171 -9.91555 -9.91508 -9.91462 -9.89834 -9.89754 -9.89672 -7.72325 -5.74609 -5.74200 -5.73238 -0.99678 -0.95405 -0.85858 -0.84546 -0.79276 -0.76460 -0.72861 -0.69287 -0.69037 -0.68694 -0.66650 -0.63290 -0.59577 -0.57025 -0.56351 -0.55910 -0.54654 -0.51792 -0.49949 -0.47426 -0.46962 -0.45084 -0.43921 -0.43270 -0.41872 -0.40998 -0.40928 -0.40521 -0.39871 -0.39386 -0.38582 -0.37793 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0.84046 0.85514 0.87141 0.88237 0.90413 0.91824 0.93124 0.93712 0.94861 0.94938 0.96162 0.96317 0.99349 0.99541 1.01902 1.02371 1.04539 1.06184 1.08613 1.09966 1.11020 1.12201 1.13103 1.13430 1.14299 1.16172 1.17612 1.19265 1.20772 1.22297 1.24973 1.26859 1.35720 1.39118 1.42517 1.44453 1.44960 1.46855 1.55540 1.68114 5.11575 5.12163 5.21986 7.47374 22.30758 22.40387 22.44812 22.48492 22.53555 22.56015 22.57274 22.57483 22.59448 22.63217 22.64148 22.66227 22.66433 22.67122 22.76217 31.47470 31.53812 31.54426 41.52840 191.73774 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.12283 -18.77896 -14.08504 -14.00991 -14.00430 -10.04372 -10.00386 -9.97042 -9.96041 -9.94757 -9.94652 -9.92872 -9.92679 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 0.74111 1.22723 0.97940 1.00578 1.09879 0.86546 1.78988 1.79473 1.80891 0.21183 0.21138 0.20903 0.59439 0.65310 0.83590 0.32457 0.48368 0.83622 1.13255 0.85912 0.97898 0.85870 1.31063 1.03793 1.01980 0.42780 0.21192 0.35759 1.15937 0.83090 0.82732 0.75881 0.90690 1.19570 0.91326 0.06770 0.37870 0.04192 1.15922 0.83090 0.83389 0.70564 0.99140 0.99604 1.10869 0.13877 0.08157 0.40346 1.15981 0.83026 0.88770 0.77648 0.88768 1.11198 0.90607 -0.10972 0.26510 0.27677 1.17434 0.81420 0.73144 0.63188 0.88208 0.90318 0.84112 0.09415 0.17391 0.11152 1.17436 0.81422 0.73275 0.62836 0.87943 0.91790 0.82521 0.11066 0.17987 0.10840 1.17433 0.81418 0.73332 0.62017 0.80568 0.90037 0.92725 0.00435 0.16303 0.17354 1.17429 0.81424 0.72402 0.62484 0.86859 0.90358 0.88877 0.07910 0.17404 0.14238 1.17429 0.81423 0.72409 0.62312 0.87084 0.89842 0.89140 0.08160 0.16911 0.14177 1.17430 0.81429 0.72409 0.61460 0.88665 0.91436 0.85384 0.16101 0.19831 0.05718 1.17442 0.81387 0.71583 0.80359 0.89463 0.76134 0.93549 0.11367 0.09925 0.28389 1.17452 0.81402 0.78914 0.24012 0.87975 0.85900 0.74580 0.13935 0.02624 0.13639 1.17441 0.81409 0.77557 0.49195 0.91089 0.80097 0.83910 -0.00785 0.18990 0.22956 1.17431 0.81395 0.76161 0.28823 0.79343 0.95380 0.85475 -0.08697 -0.10120 0.19008 1.17437 0.81392 0.76261 0.41525 0.91306 0.84849 0.82597 -0.06928 0.09407 0.21714 1.17435 0.81410 0.75051 0.54451 0.90758 0.93012 0.78680 0.04701 0.16824 0.22760 1.17437 0.81409 0.75223 0.55768 0.90513 0.93697 0.77640 0.05345 0.13777 0.22932 1.17441 0.81416 0.75475 0.53288 0.91298 0.91617 0.77256 0.03514 0.06746 0.22878 1.17442 0.81416 0.75549 0.52777 0.93542 0.89527 0.77078 0.14828 -0.02981 0.23104 0.51915 0.27646 0.51033 0.30457 0.51105 0.31256 0.51692 0.26242 0.50766 0.25458 0.51272 0.24900 0.51187 0.27900 0.51350 0.28967 0.51346 0.28974 0.51170 0.27820 0.51291 0.29627 0.51526 0.26545 0.50627 0.18180 0.51018 0.21112 0.51217 0.23197 0.51485 0.25565 0.51526 0.25425 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 S O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.328612 -0.195020 -0.080581 -0.249573 0.007868 -0.357836 -0.371151 -0.316216 -0.393836 -0.388878 -0.398626 -0.595977 0.195674 -0.218591 0.358002 0.004397 -0.350816 -0.337395 -0.209275 -0.222827 0.204388 0.185099 0.176392 0.220661 0.237762 0.238285 0.209135 0.196826 0.196794 0.210094 0.190817 0.219297 0.311935 0.278704 0.255868 0.229497 0.230489 0.00000 9.56346976e-01 6.26236991e-01 -2.50870709e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4308 1.5917 -0.0638 2.9063 -101.3333 -135.5649 -125.1270 -1.0033 0.9895 -2.2100 19.3418 -14.8898 -4.4520 -1.0033 0.9895 -2.2100 -103.2808 35.1835 12.4537 -21.0258 26.2221 -8.6015 1.2150 9.7782 -1.9123 -4.1035 -8934.9678 -1131.5817 -530.0108 -62.6614 30.3394 -72.9808 -113.8912 -69.5345 -100.4835 -1755.2602 -1779.3542 -284.5121 11.7045 -18.4327 -3.6375 0 -1218.1757617 6.735E-9 1.819E-5 14.3801292,-11.0702102,-3.309919,-0.7459328,0.7356639,-1.6430549 C01 [X(C15H17N3O1S1)] 0.956347 0.626237 -0.0250871 @ -0.000008184 -0.000031107 0.000000304 0.000003738 -0.000003084 -0.000003028 -0.000029711 -0.000026381 -0.000008678 -0.000031337 -0.000055896 0.000011208 -0.000042385 -0.000051555 -0.000013606 -0.000002754 0.000008120 -0.000003770 0.000004729 0.000008740 0.000014021 -0.000029600 0.000022062 0.000006114 -0.000001013 0.000004237 0.000003960 -0.000000713 0.000002337 0.000000792 0.000002229 0.000002258 0.000002102 0.000044258 0.000025548 0.000015896 -0.000016533 0.000037162 -0.000008565 0.000078834 0.000084110 0.000021370 -0.000013752 -0.000005558 -0.000021432 0.000044114 -0.000005904 -0.000000494 0.000011850 0.000002367 0.000004381 -0.000003809 -0.000010259 -0.000003273 -0.000012522 0.000004008 -0.000006899 -0.000005928 -0.000009283 -0.000005177 -0.000001774 0.000005564 -0.000001953 -0.000001484 0.000005360 -0.000002449 0.000002431 -0.000002599 -0.000001227 0.000005299 -0.000005026 0.000004354 -0.000001250 0.000000857 -0.000010840 0.000006622 -0.000013827 -0.000000136 0.000002378 0.000008002 0.000009243 -0.000001428 0.000010544 0.000004319 0.000003027 -0.000002064 0.000003492 0.000005162 0.000003188 0.000005834 0.000002360 0.000006571 0.000001010 0.000002678 0.000007489 0.000008968 -0.000005975 0.000000569 -0.000005436 -0.000002443 0.000000060 -0.000008889 0.000000275 -0.000010982 0.000002012 -0.000004330 -0.000004896 -0.000009046 -0.000003056 -0.000010730 -0.000004483 270.24499999999983 AuxInfo=1/0/N:11,20,19,9,10,18,17,6,7,8,16,15,12,13,14,5,3,4,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,11.3,12.3,14.3,15.3,16.2,19.1/rA:37SO1NNN2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s7;s9s10;s1s8;s2s4s12;s1s4s5;s4;s5s15;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000211304 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H17N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.24499999999983 0 1 AuxInfo=1/0/N:11,20,19,9,10,18,17,6,7,8,16,15,12,13,14,5,3,4,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,11.3,12.3,14.3,15.3,16.2,19.1/rA:37SO1NNN2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s7;s9s10;s1s8;s2s4s12;s1s4s5;s4;s5s15;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23742.inp" -scrdir="/scratch/" chk=000211304-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 000211304 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000483 0.000088 0.075768 0.028216 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.658603e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1616.7598384284 242 560 242 76 76 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 37 37 37 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 0 270.24499999999983 AuxInfo=1/0/N:11,20,19,9,10,18,17,6,7,8,16,15,12,13,14,5,3,4,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,11.3,12.3,14.3,15.3,16.2,19.1/rA:37SO1NNN2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s7;s9s10;s1s8;s2s4s12;s1s4s5;s4;s5s15;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.053065 0.000000 3.208777 4.447916 0.000000 2.701351 2.360271 4.757206 0.000000 2.871497 4.662576 5.884642 2.305635 0.000000 4.196641 4.878131 1.486503 5.598189 6.909532 0.000000 4.190599 5.536081 1.487451 5.794232 6.735562 2.466079 0.000000 2.853673 3.081090 1.474434 3.569681 5.063475 2.469030 2.477654 0.000000 4.996007 6.365837 2.497441 6.844945 7.845892 1.542415 2.940442 3.824909 0.000000 4.986294 6.894526 2.493209 7.007427 7.685133 2.933860 1.542313 3.827346 2.533571 0.000000 5.712798 7.231014 2.940624 7.656023 8.544694 2.539082 2.542100 4.359481 1.545253 1.545466 0.000000 1.923962 2.475637 2.485913 2.412252 3.939302 3.190555 3.765304 1.545101 4.452640 4.888697 5.326182 0.000000 2.829292 1.256598 3.860896 1.399144 3.585842 4.515781 4.999205 2.566945 5.892647 6.278048 6.751468 1.538707 0.000000 1.800933 3.615670 4.646013 1.428829 1.321840 5.626406 5.601269 3.788712 6.637716 6.612067 7.382713 2.617527 2.428231 0.000000 3.939378 3.132581 6.146820 1.416873 2.368571 6.996923 7.113454 4.904616 8.260725 8.359444 9.058515 3.820369 2.604017 2.278992 0.000000 3.970850 4.432630 6.696498 2.254934 1.435161 7.663813 7.583307 5.633449 8.769080 8.693579 9.512704 4.506913 3.648318 2.177722 1.437422 0.000000 5.253319 3.370682 7.123227 2.581429 3.704567 7.874108 8.079868 5.767451 9.238117 9.416433 10.054390 4.804772 3.359046 3.667707 1.403368 2.498077 0.000000 5.327088 5.593224 8.090197 3.594414 2.567689 9.069953 8.930018 7.006528 10.172634 10.041450 10.901826 5.906086 4.957588 3.556861 2.460729 1.407603 2.903071 0.000000 6.318852 4.783663 8.435918 3.778950 4.235003 9.240333 9.345310 7.103178 10.571311 10.663217 11.369581 6.120716 4.730898 4.591543 2.394481 2.816406 1.415981 2.476639 0.000000 6.347745 5.712172 8.851379 4.163407 3.799121 9.761335 9.715549 7.628093 10.982240 10.937631 11.744575 6.574507 5.373998 4.547334 2.779857 2.416563 2.475529 1.415248 1.421609 0.000000 3.980136 4.416939 2.122834 5.173400 6.565174 1.106429 3.415425 2.648001 2.181355 3.932155 3.498614 2.832609 4.075715 5.279403 6.547143 7.254231 7.390617 8.648568 8.754916 9.300992 0.000000 5.061737 4.960693 2.153970 6.088450 7.635367 1.121446 2.765540 2.801086 2.187056 3.366983 2.832683 3.770331 4.865970 6.326674 7.435985 8.251272 8.162221 9.641692 9.560391 10.211617 1.790106 0.000000 5.062387 5.650664 2.161712 6.286863 7.476448 2.772724 1.121330 2.818724 3.374177 2.183202 2.832672 4.300582 5.349427 6.310158 7.559789 8.179990 8.380024 9.510481 9.675732 10.173442 3.773401 2.599521 0.000000 3.951009 5.581415 2.111964 5.516993 6.231204 3.407094 1.105526 2.650041 3.932705 2.184620 3.502155 3.842949 4.937125 5.216917 6.745649 7.092916 7.750475 8.380909 8.932193 9.205462 4.222731 3.761312 1.796585 0.000000 3.833650 2.744214 2.171424 3.967049 5.796096 2.637551 3.034783 1.117048 4.143418 4.411765 4.708002 2.160741 2.720116 4.518550 5.198843 6.149276 5.823228 7.482091 7.208645 7.921837 2.749573 2.534012 2.975834 3.373337 0.000000 2.988130 3.396297 2.112057 3.553927 4.848874 3.385162 2.524918 1.104697 4.600611 3.989538 4.844869 2.169291 2.834844 3.701778 4.760372 5.394557 5.630023 6.707032 6.884857 7.340969 3.715512 3.650244 2.832895 2.243287 1.791496 0.000000 4.566046 6.566170 2.772567 6.694043 7.414444 2.169005 3.356910 4.087621 1.106939 2.818194 2.181827 4.408047 5.915837 6.289114 8.098598 8.450522 9.179978 9.833346 10.456281 10.742044 2.477760 3.094543 4.060797 4.162496 4.624548 4.834685 0.000000 5.876729 6.878321 3.446468 7.569339 8.685589 2.175430 3.936448 4.633119 1.106758 3.502360 2.196260 5.175886 6.535325 7.458661 8.971329 9.553344 9.876794 10.955662 11.232270 11.710827 2.516828 2.483988 4.183743 4.975705 4.760783 5.501332 1.787617 0.000000 5.862578 7.708333 3.443322 7.822587 8.434980 3.932281 2.174565 4.639436 3.502691 1.106720 2.196778 5.815268 7.128277 7.420026 9.129009 9.434845 10.164631 10.746350 11.382817 11.640252 4.976217 4.179852 2.478764 2.525002 5.162643 4.611191 3.839338 4.358600 0.000000 4.549039 7.096853 2.762906 6.861672 7.230681 3.345164 2.166771 4.084278 2.815209 1.106966 2.181973 4.861328 6.310931 6.254986 8.197997 8.362868 9.361703 9.685759 10.547651 10.688682 4.158808 4.049879 3.090212 2.473985 4.872025 4.223439 2.647836 3.838255 1.787606 0.000000 6.424054 7.379417 3.368034 8.098399 9.200860 2.827200 2.828947 4.619546 2.181509 2.182101 1.109879 5.764227 7.073602 7.991907 9.481926 10.062524 10.369806 11.453301 11.718408 12.201258 3.837790 2.663918 2.662765 3.843807 4.727845 5.086303 3.094601 2.499835 2.503139 3.095256 0.000000 6.443962 8.260098 3.938088 8.566789 9.289025 3.502835 3.505204 5.391848 2.191909 2.192232 1.106041 6.255248 7.725436 8.180734 9.972098 10.339158 11.019957 11.718300 12.314847 12.625375 4.344622 3.846313 3.844262 4.348015 5.792881 5.857502 2.504132 2.557628 2.556261 2.506585 1.780758 0.000000 2.469112 2.841868 2.705827 3.087599 4.566259 2.883769 4.162766 2.186735 4.070388 5.078738 5.208332 1.104079 2.158447 3.289157 4.434832 5.135732 5.346136 6.512993 6.666549 7.155664 2.180927 3.526321 4.689731 4.482276 2.556892 3.086974 3.981764 4.618490 6.100650 5.044310 5.666118 6.078491 0.000000 5.618339 2.858798 7.030286 2.936509 4.552167 7.654051 8.002923 5.617596 9.093664 9.395058 9.928157 4.786879 3.252487 4.248803 2.184905 3.490772 1.092845 3.995880 2.200551 3.474579 7.158850 7.804977 8.174237 7.775437 5.464410 5.563575 9.152905 9.657247 10.144207 9.460100 10.138696 10.936336 5.256806 0.000000 5.744603 6.567869 8.677881 4.430113 2.873392 9.705902 9.460409 7.705747 10.705660 10.474086 11.394229 6.607309 5.824889 4.085693 3.457605 2.176601 3.996635 1.093570 3.474127 2.197611 9.311852 10.353387 10.118040 8.853328 8.283916 7.370003 10.279571 11.523231 11.151525 10.021646 12.015554 12.148270 7.208317 5.089433 0.000000 7.332523 5.355860 9.274982 4.719357 5.329610 10.021988 10.177361 7.894669 11.402870 11.541162 12.210045 6.976010 5.514428 5.640168 3.393390 3.911265 2.171801 3.457749 1.095156 2.178507 9.521884 10.257421 10.425957 9.789632 7.880712 7.686106 11.346757 12.021022 12.248348 11.486286 12.495595 13.183839 7.485345 2.530391 4.367087 0.000000 7.377692 6.765709 9.931878 5.256884 4.720196 10.854592 10.769378 8.712106 12.065918 11.984432 12.818656 7.666903 6.466151 5.578420 3.874930 3.411374 3.455772 2.172131 2.176199 1.095314 10.391130 11.305370 11.227032 10.225194 9.002124 8.394623 11.806984 12.797942 12.666942 11.714280 13.282427 13.690639 8.240175 4.367263 2.526914 2.491072 0.000000 C15H17N3OS 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 0 270.24499999999983 AuxInfo=1/0/N:11,20,19,9,10,18,17,6,7,8,16,15,12,13,14,5,3,4,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,11.3,12.3,14.3,15.3,16.2,19.1/rA:37SO1NNN2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s7;s9s10;s1s8;s2s4s12;s1s4s5;s4;s5s15;s15;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0045670 0.1357651 0.1264386 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= 12561 NPrTT= 63305 LenC2= 10598 LenP2D= 33407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.94D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 226 226 227 228 228 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1217.75960818841 -1217.17943720959 0.580170978817 -1217.81465692747 -0.635219717880 -1218.14795941967 -0.333302492195 -1218.15983497585 -0.011875556185 -1218.17429256465 -0.014457588792 -1218.17533102497 -0.001038460327 -1218.17557652210 -0.000245497128 -1218.17560853608 -0.000032013981 -1218.17561096264 -0.000002426558 -1218.17568998072 -0.000079018084 -1218.17569024864 -0.000000267916 -1218.17569033950 -0.000000090857 -1218.17569060346 -0.000000263964 -1218.17569062033 -0.000000016868 -1218.17569062105 -0.000000000719 -1218.17569062124 -0.000000000190 -1218.17569062130 -0.000000000060 -1218.17569062 18 1.213104295682e+03 -6.087045408679e+03 2.039005583947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468302. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 6.11D+02 1.35D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.70D+02 2.79D+00. 111 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.05D+00 9.82D-02. 111 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 8.86D-04 2.68D-03. 78 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.95D-07 3.69D-05. 11 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.37D-11 2.87D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.54D-15 5.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 535 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.210 -2.257 186.882 12.102 2.773 117.727 517.879 -14.461 429.816 31.813 13.979 192.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2910S 2017-11-19T22:01:01.000+01:00 -88.12283 -18.77895 -14.08505 -14.00992 -14.00427 -10.04372 -10.00387 -9.97043 -9.96040 -9.94756 -9.94651 -9.92871 -9.92677 -9.92171 -9.91555 -9.91507 -9.91462 -9.89833 -9.89754 -9.89671 -7.72325 -5.74609 -5.74201 -5.73238 -0.99678 -0.95405 -0.85856 -0.84546 -0.79276 -0.76460 -0.72860 -0.69287 -0.69036 -0.68694 -0.66650 -0.63290 -0.59576 -0.57025 -0.56351 -0.55910 -0.54654 -0.51792 -0.49948 -0.47425 -0.46962 -0.45084 -0.43919 -0.43270 -0.41872 -0.40997 -0.40928 -0.40521 -0.39872 -0.39386 -0.38581 -0.37793 -0.36528 -0.36228 -0.35490 -0.34863 -0.33888 -0.33246 -0.32656 -0.32139 -0.31769 -0.30997 -0.28891 -0.28592 -0.28169 -0.28012 -0.25266 -0.24821 -0.23331 -0.22280 -0.20289 -0.17976 -0.08958 -0.05626 -0.03877 -0.01991 0.00325 0.01261 0.07246 0.07299 0.08387 0.09144 0.09528 0.09806 0.10434 0.11394 0.11691 0.11821 0.12496 0.13249 0.13561 0.13818 0.14272 0.14632 0.15191 0.15431 0.16167 0.16854 0.17890 0.18053 0.19103 0.19507 0.19650 0.19761 0.20389 0.21070 0.21275 0.22708 0.23542 0.23964 0.24369 0.24987 0.26092 0.26256 0.27552 0.27738 0.28504 0.28831 0.29175 0.29883 0.30530 0.31180 0.31468 0.32052 0.33132 0.33773 0.34500 0.34935 0.35290 0.35630 0.35794 0.36271 0.36794 0.37074 0.38130 0.38798 0.40035 0.41403 0.41488 0.42202 0.42550 0.42663 0.43449 0.44443 0.45052 0.45570 0.46260 0.46496 0.47708 0.48625 0.50130 0.50292 0.52385 0.52782 0.53072 0.56136 0.56454 0.58181 0.59800 0.60509 0.61114 0.63217 0.63987 0.64877 0.65456 0.68114 0.69511 0.70550 0.70838 0.75550 0.76125 0.78469 0.80646 0.83513 0.84048 0.85515 0.87142 0.88240 0.90413 0.91825 0.93125 0.93713 0.94862 0.94938 0.96162 0.96319 0.99350 0.99542 1.01908 1.02371 1.04537 1.06183 1.08614 1.09967 1.11021 1.12201 1.13100 1.13429 1.14302 1.16173 1.17613 1.19263 1.20773 1.22300 1.24973 1.26859 1.35720 1.39118 1.42514 1.44453 1.44961 1.46855 1.55543 1.68117 5.11574 5.12162 5.21984 7.47373 22.30758 22.40387 22.44811 22.48492 22.53555 22.56015 22.57275 22.57484 22.59448 22.63218 22.64148 22.66227 22.66433 22.67122 22.76217 31.47469 31.53815 31.54425 41.52841 191.73773 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 S O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.328573 -0.195058 -0.080385 -0.249571 0.007903 -0.358010 -0.371012 -0.315979 -0.393708 -0.388944 -0.398828 -0.596148 0.195756 -0.218543 0.358051 0.004414 -0.350835 -0.337433 -0.209317 -0.222824 0.204386 0.185091 0.176335 0.220625 0.237726 0.238222 0.209099 0.196821 0.196795 0.210097 0.190868 0.219342 0.311950 0.278681 0.255873 0.229506 0.230482 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 S O N N N C C C C C C C C C C C C C C C 0.328573 -0.195058 -0.080385 -0.249571 0.007903 0.031467 0.025948 0.159969 0.012212 0.017948 0.011383 -0.284199 0.195756 -0.218543 0.358051 0.004414 -0.072154 -0.081560 0.020189 0.007658 0.00000 -9.60657230e-01 5.75852798e-01 2.28926394e-01 3.24210359e+02 -2.25652133e+00 1.86881565e+02 1.21022467e+01 2.77288200e+00 1.17726855e+02 -20.8376 -4.6601 0.0004 0.0008 0.0009 3.5949 18.3773 23.1542 36.1297 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2941 23.0483 36.1185 90.6579 100.1006 117.6972 127.7332 156.0847 200.0351 234.7406 261.2369 269.0304 307.9175 343.7325 358.5899 370.9381 389.7858 401.7949 433.6769 434.8728 448.1953 478.4467 540.6367 545.9435 567.4430 579.8520 623.0691 642.5636 652.5098 693.7369 726.6982 761.7025 769.0894 779.4457 804.9172 818.7070 852.4737 853.9157 876.3353 894.1628 899.2013 950.0603 956.3870 968.2773 984.7903 985.0466 995.9033 1009.7077 1042.2569 1052.5656 1080.3093 1090.3129 1104.7111 1119.0608 1147.9254 1151.1504 1155.1639 1156.9724 1162.6719 1189.4256 1202.9374 1213.1751 1257.4097 1260.7849 1266.1861 1281.8380 1289.7447 1295.8967 1329.3698 1339.4313 1341.7621 1350.1370 1354.9445 1367.6164 1386.9949 1392.0196 1438.9014 1453.1884 1455.4599 1461.4301 1463.0683 1465.9081 1469.8690 1480.2476 1480.5535 1596.8398 1618.3920 1636.8246 2841.2522 2848.8141 2894.4112 2969.3353 2988.6771 2990.1007 3017.9255 3031.3887 3039.8027 3041.2677 3050.7772 3057.3892 3059.3367 3138.1928 3156.7224 3174.9441 3183.9909 4.7733 4.9536 3.7593 3.7712 5.4765 6.7282 5.1350 4.6583 7.9145 1.8305 3.2430 4.2598 6.0395 2.4658 4.6511 2.3539 8.2891 2.8488 3.1896 3.7142 2.8442 9.8020 2.2879 3.6533 7.1564 4.0507 6.7569 6.8462 6.6430 4.3597 4.8060 2.2479 1.8495 4.6673 1.4846 6.2400 1.5286 2.4372 1.4123 5.6384 2.6924 1.3825 1.3602 1.6574 1.4591 3.1876 2.7873 2.2206 2.7978 2.3842 1.6814 2.3503 2.2214 2.5230 1.2742 1.6345 1.3842 1.4858 2.2679 3.0953 1.7772 2.8588 1.3066 1.4721 1.1972 1.2822 1.5223 1.4177 1.2697 1.4181 1.4688 1.5173 3.9471 1.5534 1.3731 3.8021 3.3817 1.0872 1.0898 1.0873 2.8854 1.0977 1.0795 1.1185 9.6639 7.1127 8.7340 11.2271 1.0711 1.0699 1.0691 1.0634 1.0623 1.0610 1.0868 1.0898 1.0949 1.0861 1.1034 1.0883 1.1037 1.0864 1.0918 1.0961 1.0982 0.0003 0.0016 0.0029 0.0183 0.0323 0.0549 0.0494 0.0669 0.1866 0.0594 0.1304 0.1817 0.3374 0.1717 0.3524 0.1908 0.7420 0.2710 0.3534 0.4139 0.3366 1.3220 0.3940 0.6415 1.3577 0.8024 1.5455 1.6654 1.6664 1.2362 1.4954 0.7684 0.6446 1.6707 0.5667 2.4643 0.6545 1.0470 0.6390 2.6561 1.2827 0.7352 0.7330 0.9156 0.8337 1.8224 1.6288 1.3338 1.7907 1.5563 1.1562 1.6462 1.5973 1.8615 0.9893 1.2762 1.0883 1.1718 1.8063 2.5801 1.5152 2.4790 1.2172 1.3787 1.1308 1.2413 1.4919 1.4027 1.3220 1.4990 1.5580 1.6296 4.2694 1.7118 1.5563 4.3407 4.1252 1.3527 1.3602 1.3682 3.6391 1.3898 1.3741 1.4440 12.4811 10.6858 13.4782 17.7224 5.0944 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