Gaussian 09 GINC-KIMIK2034 CBGUSER 000259431 EM64L-G09RevD.01 21-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 260.16409999999985 0 1 AuxInfo=1/0/N:8,9,10,11,16,17,18,19,12,13,15,20,14,6,5,4,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:38O1O1O1NNNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2s3;;s8;s8;s9;s4s10;s4s11;s1s5s6;s6;s15;s15;s16;s17;s7s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s6;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10035.inp" -scrdir="/scratch/" chk=000259431.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 000259431 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 16 16 16 14 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 14 7 7 5 12 13 14 33 14 15 34 20 9 10 21 22 11 23 24 12 25 26 13 27 28 29 30 31 32 16 17 18 35 19 36 20 37 20 38 1.2086 1.2227 1.2216 1.4296 1.5083 1.4963 1.4358 1.0309 1.438 1.4166 1.0252 1.4669 1.533 1.5335 1.1075 1.109 1.5336 1.1083 1.1085 1.5325 1.1096 1.1085 1.5359 1.1084 1.1051 1.1109 1.12 1.1166 1.1143 1.4189 1.4114 1.3873 1.0881 1.3875 1.0982 1.4072 1.0967 1.4081 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 4 4 14 14 14 15 2 2 3 9 9 9 10 10 21 8 8 8 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 4 4 4 10 10 29 4 4 4 11 11 31 1 1 5 6 6 16 15 15 18 15 15 19 16 16 20 17 17 20 7 7 18 4 4 4 5 5 5 6 6 6 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 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 13 13 14 33 33 15 34 34 3 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 5 6 6 16 17 17 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 111.1519 108.215 115.9293 113.5584 117.098 116.6618 125.0673 118.2112 116.0405 124.3934 117.7096 117.897 113.5978 109.7783 108.8223 109.87 109.0151 105.4256 113.4302 109.6632 109.0327 109.6619 109.2404 105.5054 113.0906 109.1329 110.5428 108.2657 110.3927 105.0693 112.4092 108.998 109.9892 108.9657 110.7803 105.4404 113.6665 112.8265 104.2075 109.6031 109.2776 106.8643 117.1732 104.4922 108.3898 110.5137 110.1032 105.425 126.6086 122.9586 110.4124 116.9556 122.8374 120.1919 119.7359 120.7344 119.5296 119.7583 120.345 119.8931 119.7791 120.81 119.411 119.9025 120.6572 119.4403 119.593 119.777 120.6298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 5 5 5 13 13 13 5 5 5 12 12 12 4 4 33 33 15 15 34 34 14 14 34 34 2 2 3 3 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 6 6 17 17 6 6 16 16 15 15 35 35 15 15 36 36 16 16 37 37 17 17 38 38 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 20 20 20 20 9 9 9 9 9 9 9 9 9 10 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 13 13 13 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 14 33 14 33 10 29 30 10 29 30 11 31 32 11 31 32 1 6 1 6 1 5 1 5 16 17 16 17 18 19 18 19 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 7 19 7 19 7 18 7 18 81.9283 -58.6949 -149.6895 69.6872 160.8898 35.3051 -80.242 36.7788 -88.8059 155.647 -84.4017 152.9462 40.895 41.2174 -81.4347 166.5142 -8.3937 169.9937 132.4104 -49.2022 -2.4367 179.106 167.7059 -10.7514 176.2013 -5.2098 5.8673 -175.5438 -0.0542 179.805 179.8536 -0.2871 -56.8288 66.1457 -178.7945 66.6233 -170.4022 -55.3423 -178.4661 -55.4916 59.5683 76.9325 -162.5002 -47.4204 -46.4696 74.0977 -170.8225 -161.5377 -40.9704 74.1094 71.1667 -167.9179 -52.7761 -51.8085 69.1069 -175.7513 -166.9834 -46.068 69.0738 -89.1658 38.1144 154.9102 149.7748 -82.945 33.8508 35.2689 162.5491 -80.6551 -88.5749 30.9242 146.987 150.4912 -90.0097 26.0531 34.9275 154.4267 -89.5106 178.1521 -1.9063 -0.4762 179.4654 -178.0828 2.6163 0.462 -178.8389 0.078 -179.9348 -179.8643 0.1228 -0.0509 -179.9835 179.2533 -0.6793 -179.8072 0.3347 0.2054 -179.6526 179.7927 -0.3495 -0.2739 179.5839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 9767 LenP2D= 31191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.50D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00276 0.00468 0.00563 0.00656 0.00810 0.00858 0.01023 0.01270 0.01322 0.01432 0.01547 0.01646 0.01883 0.01931 0.02029 0.02038 0.02091 0.02105 0.02151 0.02157 0.02271 0.02477 0.03600 0.03737 0.04329 0.04465 0.04651 0.04690 0.04954 0.05365 0.05764 0.05813 0.06023 0.07002 0.07727 0.08388 0.08702 0.08737 0.08830 0.08904 0.09580 0.10166 0.10298 0.12398 0.12508 0.12923 0.14774 0.15817 0.15963 0.15985 0.16001 0.16024 0.16112 0.16640 0.19692 0.21462 0.21955 0.22029 0.22315 0.22746 0.23080 0.23912 0.24725 0.25006 0.25012 0.25129 0.25890 0.27647 0.28040 0.28661 0.29187 0.29250 0.30846 0.31513 0.31932 0.32177 0.32434 0.32575 0.32695 0.32736 0.32756 0.32767 0.32777 0.32863 0.32949 0.33112 0.33442 0.33998 0.34055 0.34624 0.35068 0.35610 0.39570 0.40419 0.41030 0.41957 0.42526 0.43513 0.43629 0.44247 0.45909 0.46897 0.48667 0.54815 0.76903 0.94443 0.99700 RFO step: Lambda=-3.37027052D-08. 1 2 3 0.00130230 0.00000132 0.00000000 0.00000089 0.00000026 0.00000026 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 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 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 2.37440 2.44881 2.44606 2.64737 2.80873 2.80649 2.65698 1.95416 2.68660 2.66138 1.93413 2.78085 2.92360 2.93026 2.09834 2.09411 2.92390 2.09782 2.09438 2.91657 2.09246 2.09290 2.93816 2.09454 2.09830 2.11655 2.09127 2.09354 2.08566 2.69835 2.69571 2.64711 2.07342 2.65321 2.06142 2.67284 2.06521 2.67158 2.06595 1.95630 2.00177 2.11603 2.10362 2.07724 2.08278 2.22965 2.04138 2.01187 2.15870 2.06095 2.06353 2.02070 1.90784 1.88750 1.89005 1.89739 1.85330 2.00906 1.90367 1.89401 1.88632 1.90898 1.85583 2.00143 1.88793 1.93693 1.86005 1.91881 1.85064 1.97222 1.89333 1.92599 1.88745 1.92412 1.85639 1.99914 1.92818 1.86739 1.88379 1.91592 1.86513 2.03986 1.89020 1.84050 1.89461 1.93175 1.85835 2.17655 2.16839 1.93818 2.04687 2.15155 2.08476 2.10892 2.08996 2.08431 2.08852 2.08037 2.11428 2.07527 2.12420 2.08372 2.09389 2.11022 2.07907 2.08006 2.08812 2.11501 1.79793 -1.13116 -1.98279 1.37131 2.94582 0.81427 -1.20981 0.49076 -1.64080 2.61831 -1.63626 2.50173 0.51795 0.80241 -1.34278 2.95662 0.00873 3.13880 2.93715 -0.21597 -0.08517 3.06788 3.02909 -0.10104 3.13375 -0.01078 0.01909 -3.12543 0.00115 -3.14117 -3.14104 -0.00017 -0.96817 1.15492 -3.11344 1.17134 -2.98875 -0.97393 -3.10134 -0.97824 1.03658 1.30722 -2.90321 -0.87995 -0.84167 1.23108 -3.02884 -2.84806 -0.77530 1.24795 1.15728 -3.03321 -1.00594 -0.97518 1.11752 -3.13840 -2.98864 -0.89595 1.13132 -1.40582 0.74972 2.77652 2.78901 -1.33864 0.68816 0.79080 2.94634 -1.31004 -1.46948 0.67344 2.70704 2.71764 -1.42263 0.61097 0.69477 2.83768 -1.41190 3.13551 -0.00523 -0.00327 3.13917 -3.13389 0.01469 0.00471 -3.12989 -0.00025 -3.14137 3.14049 -0.00062 -0.00265 3.14085 3.13181 -0.00787 -3.13995 0.00238 0.00118 -3.13968 3.14140 -0.00092 -0.00206 3.13879 -0.00002 0.00002 0.00002 0.00006 0.00003 0.00004 -0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00006 0.00006 -0.00007 0.00001 0.00007 0.00001 -0.00001 -0.00014 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00007 -0.00002 -0.00004 0.00007 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00000 0.00004 0.00001 0.00006 0.00001 -0.00002 -0.00004 -0.00027 0.00014 0.00008 -0.00009 -0.00005 0.00007 -0.00004 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00008 0.00005 0.00001 0.00010 0.00002 -0.00003 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-0.00001 0.00005 0.00002 0.00009 -0.00004 0.00001 0.00001 0.00011 0.00006 0.00019 -0.00012 0.00001 0.00012 -0.00004 -0.00001 -0.00012 0.00001 0.00004 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00007 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00001 0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00003 0.00002 0.00006 0.00001 -0.00027 -0.00019 -0.00050 0.00010 0.00009 0.00009 -0.00004 0.00006 -0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00002 -0.00010 0.00011 0.00004 0.00010 0.00003 -0.00001 -0.00007 -0.00005 0.00000 -0.00026 0.00001 0.00010 0.00020 -0.00011 0.00009 0.00002 -0.00004 0.00006 -0.00012 0.00007 0.00000 -0.00020 0.00013 -0.00009 0.00004 0.00013 0.00000 0.00000 -0.00002 0.00004 -0.00003 0.00005 -0.00004 0.00007 -0.00004 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00006 -0.00004 -0.00003 0.00006 -0.00001 -0.00005 0.00006 0.00005 -0.00010 0.00118 -0.00032 -0.00027 -0.00178 0.00145 0.00144 0.00142 0.00288 0.00287 0.00285 -0.00045 -0.00039 -0.00035 -0.00194 -0.00188 -0.00184 0.00071 0.00099 0.00222 0.00250 0.00126 0.00097 0.00118 0.00090 0.00005 -0.00030 0.00012 -0.00022 -0.00002 0.00005 -0.00008 -0.00002 0.00084 0.00085 0.00086 0.00067 0.00068 0.00068 0.00071 0.00072 0.00072 -0.00079 -0.00068 -0.00051 -0.00066 -0.00056 -0.00039 -0.00070 -0.00060 -0.00043 0.00036 0.00020 0.00021 0.00030 0.00014 0.00015 0.00037 0.00021 0.00022 -0.00176 -0.00170 -0.00159 -0.00175 -0.00169 -0.00159 -0.00191 -0.00185 -0.00175 -0.00024 -0.00030 -0.00033 -0.00012 -0.00018 -0.00022 -0.00010 -0.00015 -0.00019 -0.00021 -0.00020 0.00012 0.00012 0.00019 0.00008 -0.00016 -0.00027 -0.00003 0.00000 -0.00003 -0.00001 0.00011 0.00004 0.00022 0.00015 0.00004 -0.00003 0.00002 -0.00005 -0.00008 -0.00002 -0.00002 0.00005 2.37436 2.44883 2.44607 2.64748 2.80879 2.80667 2.65686 1.95417 2.68672 2.66134 1.93412 2.78072 2.92362 2.93030 2.09832 2.09410 2.92393 2.09781 2.09440 2.91664 2.09241 2.09288 2.93816 2.09454 2.09830 2.11657 2.09122 2.09353 2.08567 2.69839 2.69572 2.64708 2.07343 2.65317 2.06142 2.67287 2.06523 2.67163 2.06597 1.95603 2.00158 2.11553 2.10372 2.07733 2.08287 2.22960 2.04144 2.01185 2.15870 2.06094 2.06354 2.02066 1.90783 1.88752 1.88995 1.89750 1.85333 2.00916 1.90370 1.89399 1.88625 1.90893 1.85582 2.00117 1.88793 1.93704 1.86025 1.91870 1.85073 1.97223 1.89329 1.92605 1.88733 1.92419 1.85639 1.99893 1.92831 1.86729 1.88384 1.91605 1.86513 2.03986 1.89018 1.84054 1.89458 1.93180 1.85831 2.17662 2.16835 1.93816 2.04687 2.15158 2.08473 2.10892 2.09000 2.08427 2.08852 2.08037 2.11427 2.07533 2.12417 2.08369 2.09395 2.11021 2.07902 2.08011 2.08817 2.11491 1.79911 -1.13148 -1.98306 1.36953 2.94728 0.81571 -1.20839 0.49364 -1.63793 2.62115 -1.63671 2.50135 0.51760 0.80047 -1.34466 2.95478 0.00944 3.13979 2.93937 -0.21347 -0.08392 3.06886 3.03027 -0.10014 3.13380 -0.01107 0.01921 -3.12566 0.00113 -3.14112 -3.14112 -0.00018 -0.96732 1.15578 -3.11259 1.17201 -2.98807 -0.97325 -3.10062 -0.97752 1.03730 1.30643 -2.90389 -0.88047 -0.84233 1.23053 -3.02923 -2.84876 -0.77591 1.24752 1.15764 -3.03301 -1.00573 -0.97488 1.11766 -3.13825 -2.98827 -0.89574 1.13154 -1.40758 0.74802 2.77493 2.78725 -1.34033 0.68657 0.78889 2.94449 -1.31180 -1.46972 0.67314 2.70671 2.71752 -1.42281 0.61076 0.69467 2.83753 -1.41209 3.13530 -0.00544 -0.00315 3.13930 -3.13370 0.01478 0.00454 -3.13016 -0.00028 -3.14137 3.14046 -0.00063 -0.00254 3.14090 3.13203 -0.00772 -3.13991 0.00235 0.00120 -3.13973 3.14132 -0.00094 -0.00208 3.13884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000008 0.008276 0.001302 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.259082e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 4 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 14 7 7 5 12 13 14 33 14 15 34 20 9 10 21 22 11 23 24 12 25 26 13 27 28 29 30 31 32 16 17 18 35 19 36 20 37 20 38 1.2565 1.2959 1.2944 1.4009 1.4863 1.4851 1.406 1.0341 1.4217 1.4083 1.0235 1.4716 1.5471 1.5506 1.1104 1.1082 1.5473 1.1101 1.1083 1.5434 1.1073 1.1075 1.5548 1.1084 1.1104 1.12 1.1067 1.1079 1.1037 1.4279 1.4265 1.4008 1.0972 1.404 1.0909 1.4144 1.0929 1.4137 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 12 4 4 14 14 14 15 2 2 3 9 9 9 10 10 21 8 8 8 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 4 4 4 10 10 29 4 4 4 11 11 31 1 1 5 6 6 16 15 15 18 15 15 19 16 16 20 17 17 20 7 7 18 4 4 4 5 5 5 6 6 6 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 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 13 13 14 33 33 15 34 34 3 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 5 6 6 16 17 17 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 112.0878 114.6932 121.2395 120.5288 119.0168 119.3345 127.7494 116.9623 115.2716 123.6843 118.0839 118.2318 115.7774 109.3111 108.1459 108.2921 108.7125 106.186 115.1106 109.0724 108.5187 108.0782 109.3768 106.3311 114.6736 108.1703 110.9782 106.573 109.9398 106.0338 112.9998 108.4796 110.3509 108.143 110.2442 106.3633 114.542 110.4767 106.9934 107.9333 109.774 106.8638 116.8755 108.3004 105.4528 108.5534 110.6811 106.4757 124.7074 124.2396 111.0495 117.277 123.2749 119.448 120.8321 119.7459 119.4219 119.6633 119.1964 121.1391 118.9039 121.7078 119.3883 119.9713 120.9068 119.1218 119.1784 119.6407 121.1809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 13 13 5 5 5 13 13 13 5 5 5 12 12 12 4 4 33 33 15 15 34 34 14 14 34 34 2 2 3 3 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 6 6 17 17 6 6 16 16 15 15 35 35 15 15 36 36 16 16 37 37 17 17 38 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 20 20 20 20 9 9 9 9 9 9 9 9 9 10 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 13 13 13 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 14 33 14 33 10 29 30 10 29 30 11 31 32 11 31 32 1 6 1 6 1 5 1 5 16 17 16 17 18 19 18 19 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 7 19 7 19 7 18 7 103.0137 -64.8105 -113.6056 78.5703 168.7832 46.6541 -69.3172 28.1183 -94.0108 150.0179 -93.7508 143.3387 29.6764 45.9749 -76.9357 169.402 0.5003 179.8397 168.2861 -12.3744 -4.8801 175.7767 173.5539 -5.7892 179.5505 -0.6176 1.0939 -179.0742 0.0657 -179.9755 -179.9684 -0.0096 -55.472 66.1722 -178.3872 67.113 -171.2427 -55.8021 -177.6934 -56.0492 59.3914 74.8981 -166.3418 -50.4176 -48.2242 70.536 -173.5399 -163.1818 -44.4217 71.5025 66.3072 -173.79 -57.6363 -55.8735 64.0293 -179.817 -171.2367 -51.3339 64.8198 -80.5475 42.9556 159.0829 159.7985 -76.6984 39.4289 45.3096 168.8127 -75.06 -84.1949 38.5851 155.1019 155.7094 -81.5106 35.0061 39.8072 162.5872 -80.896 179.6513 -0.2999 -0.1874 179.8615 -179.5588 0.8419 0.2696 -179.3297 -0.0143 -179.9871 179.937 -0.0357 -0.1518 179.9576 179.4395 -0.451 -179.9056 0.1362 0.0678 -179.8904 179.9892 -0.0528 -0.1183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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3.651596 7.356985 6.044486 3.716990 2.489078 10.434597 10.473617 9.592343 9.197316 8.076944 8.235167 4.991018 2.459965 1.400789 2.847439 0.000000 4.254992 3.655028 2.784440 6.858836 5.819493 3.758095 2.494375 10.070305 10.202520 8.957073 9.081816 7.560769 7.822615 4.462670 2.447164 2.823468 1.404017 2.463685 0.000000 5.319073 2.374903 2.375506 7.685520 6.495268 4.223056 1.471560 10.861901 10.955470 9.860452 9.746735 8.392838 8.615940 5.250421 2.816294 2.424465 2.439898 1.414405 1.413737 0.000000 6.317317 12.943582 12.848666 3.617104 4.491463 6.683098 12.241670 1.110393 2.182363 2.172149 2.920384 2.752685 3.701687 5.781130 8.035089 8.903905 8.739959 10.254769 10.112070 10.791037 0.000000 6.967793 14.125944 13.800242 4.340836 5.535399 7.824527 13.316856 1.108154 2.165505 2.176004 3.537885 3.520127 4.168810 6.710130 9.145369 10.166486 9.657078 11.489204 11.040884 11.876145 1.773975 0.000000 6.333222 13.606260 13.266044 3.747214 4.978580 7.263777 12.785716 2.179059 1.110117 2.923147 2.166196 3.835472 2.777340 6.115373 8.591352 9.636447 9.095264 10.962786 10.490410 11.338351 3.091464 2.461810 0.000000 7.176337 13.969431 13.898313 4.369547 5.338059 7.596579 13.276324 2.170497 1.108300 3.551116 2.181798 4.275238 3.530180 6.668326 8.993921 9.851687 9.727685 11.234896 11.126383 11.806171 2.469982 2.474461 1.775557 0.000000 5.443527 12.535987 12.026206 3.432345 4.529486 6.556668 11.650404 2.168263 3.534758 1.107281 4.216623 2.140796 4.054442 5.386365 7.717107 8.840253 8.026057 10.053904 9.345134 10.269030 2.552772 2.387497 3.816815 4.325297 0.000000 4.791658 12.335534 11.723013 2.715823 4.079435 6.223016 11.393069 2.204699 2.835194 1.107517 3.375911 2.185060 2.892146 4.893594 7.402567 8.624405 7.632766 9.845357 8.988848 9.996107 3.101209 2.604703 2.705150 3.855809 1.769209 0.000000 5.879672 12.295571 12.284461 3.466902 4.103333 6.098432 11.633694 3.538961 2.170185 4.197668 1.108381 4.210377 2.172367 5.299839 7.440534 8.245613 8.213380 9.598056 9.570098 10.185508 3.862737 4.327070 2.505696 2.441499 5.263527 4.274013 0.000000 5.353324 11.534250 11.641592 2.744798 3.174799 5.241888 10.921546 2.862309 2.195886 3.462284 1.110373 3.131802 2.201160 4.555173 6.646332 7.382146 7.547509 8.776733 8.915350 9.452956 2.734288 3.868208 3.095744 2.558499 4.409347 3.970149 1.776200 0.000000 4.297463 10.656538 10.524748 2.151354 2.588405 4.536439 9.931037 2.711486 3.522879 2.168183 3.281199 1.120029 3.148560 3.692033 5.810973 6.723377 6.481783 8.025525 7.822362 8.498710 2.389944 3.660630 4.284226 4.258680 2.568939 3.087182 4.357217 2.899517 0.000000 3.307096 10.198356 9.702682 2.096486 2.700757 4.359148 9.307108 3.520076 4.378075 2.182283 4.198977 1.106650 3.422966 3.225531 5.424716 6.585748 5.707408 7.751986 7.018878 7.928206 3.662871 4.287092 4.769414 5.339582 2.343602 2.622708 5.244599 4.195052 1.788374 0.000000 4.139072 11.492091 11.020775 2.113338 3.274478 5.335230 10.608033 3.294957 2.665055 2.932617 2.177366 2.982765 1.107854 4.094945 6.548939 7.702681 6.905060 8.950720 8.273745 9.191533 4.063634 4.050986 2.406334 3.680172 3.981872 2.450064 2.638066 3.086667 3.780836 3.685388 0.000000 3.675919 10.286617 10.069364 2.072967 2.447347 4.189749 9.517388 4.281098 3.501543 4.044550 2.201731 3.450632 1.103685 3.256251 5.423135 6.409580 6.011692 7.686445 7.356764 8.089450 4.693048 5.245211 3.637429 4.315593 5.105962 3.914923 2.374193 2.689686 3.934951 4.155709 1.771725 0.000000 3.257269 8.750582 8.874617 2.106511 1.034100 2.471573 8.129030 4.579099 4.583916 4.155457 3.433305 2.777232 2.918931 2.114438 3.866081 4.622672 4.857842 6.006231 6.186069 6.662454 4.366001 5.676591 5.272790 5.285650 4.870708 4.662255 4.118199 2.893142 2.533130 3.213334 3.921357 2.929752 0.000000 3.242907 6.688253 7.032227 3.826695 2.426492 1.023500 6.163571 6.694535 6.645146 6.106987 5.362777 4.625448 4.621680 2.094814 2.064389 2.523269 3.375274 3.921550 4.511540 4.719016 6.484351 7.785368 7.243193 7.344299 6.737372 6.488949 5.834324 4.863823 4.464556 4.688230 5.527058 4.219696 2.138203 0.000000 4.910598 4.828401 5.769852 6.091523 4.693953 2.634763 4.648972 8.932606 8.893062 8.331255 7.571360 6.816453 6.865811 4.054223 2.190307 1.097207 3.459119 2.162428 3.920672 3.419880 8.636975 10.019299 9.508915 9.534313 8.878449 8.725228 7.941722 7.003000 6.576576 6.733638 7.748289 6.346342 4.367475 2.284236 0.000000 2.179591 5.788190 4.856934 4.954191 4.158565 2.740638 4.670161 8.154780 8.309710 6.966150 7.312788 5.672022 5.944446 2.759107 2.177854 3.449622 1.090856 3.938133 2.178357 3.436669 8.330027 9.079271 8.506453 9.298681 7.381877 6.895371 7.872482 7.299295 6.127449 5.119264 6.270355 5.604548 4.788790 3.745674 4.355137 0.000000 6.434619 2.427813 3.974555 8.250622 6.898491 4.603542 2.688782 11.248515 11.263708 10.482882 9.953853 8.954425 9.088672 5.945646 3.460582 2.183063 3.939965 1.092862 3.445242 2.170706 11.000041 12.315618 11.803814 11.966965 10.946328 10.789591 10.312958 9.460117 8.813022 8.673003 9.858764 8.515018 6.743246 4.628436 2.514306 5.030741 0.000000 4.708445 3.979432 2.440855 7.461813 6.553029 4.664613 2.693119 10.652767 10.821295 9.447179 9.769297 8.127359 8.427264 5.157919 3.446590 3.916368 2.177912 3.443824 1.093255 2.167539 10.769206 11.576282 11.027202 11.791230 9.784058 9.387717 10.270698 9.688910 8.489591 7.499424 8.761276 7.990039 7.026597 5.495267 5.013563 2.529674 4.330924 0.000000 1.4182275 0.0943875 0.0920104 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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 9695 LenP2D= 30923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.73D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -949.016718969198 -949.107207778806 -0.090488809608 -946.879981522142 2.227226256664 -949.319310126757 -2.439328604615 -949.432395901218 -0.113085774461 -949.198881971200 0.233513930018 -949.513118116866 -0.314236145667 -949.533268787172 -0.020150670306 -949.535647026351 -0.002378239179 -949.536244876885 -0.000597850533 -949.536251868283 -0.000006991399 -949.536315468861 -0.000063600578 -949.536315426174 0.000000042687 -949.536315777957 -0.000000351783 -949.536315889599 -0.000000111642 -949.536316100205 -0.000000210606 -949.536316107396 -0.000000007191 -949.536316108411 -0.000000001015 -949.536316108442 -0.000000000031 -949.536316108463 -0.000000000021 -949.536316108 20 9.459236927364e+02 -5.178439888088e+03 1.801746594791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.67359875e+00 -1.58022024e+00 -3.92644787e-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 8 8 8 7 7 7 7 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 -0.003205293 0.064158079 0.017763874 -0.056795794 -0.074408566 -0.026695853 -0.028255152 0.083612902 0.041461925 0.009395294 -0.015265380 -0.001196364 -0.016863054 0.015480814 0.006996220 0.003322470 0.006508772 0.000489931 0.068271264 -0.008018971 -0.012158510 0.010829640 0.003344785 0.003091611 0.009109669 -0.006179277 0.001738243 0.000558793 0.005947181 0.004974442 0.004534980 -0.004441041 -0.005614082 -0.015229441 0.019927493 -0.000584001 -0.003104710 0.014715001 -0.013096992 0.004063885 -0.077356268 -0.024889329 0.016570799 -0.009605068 -0.002039226 0.003907648 0.002465816 0.000173236 0.010392228 0.013100818 0.004488729 -0.014746728 -0.007502853 -0.002045676 -0.014375850 0.005655199 0.004231015 0.011775229 0.000503103 -0.001392975 -0.001808448 -0.000694526 0.000568261 0.000407309 -0.000210993 -0.000960956 -0.001654135 0.000685590 -0.001080105 0.000283918 -0.000328015 0.000893600 -0.001201407 -0.002175962 -0.000339649 -0.000983295 -0.000309949 0.000854522 -0.000176487 0.000913155 -0.000384045 -0.001370491 -0.002242800 0.002552590 0.000351332 -0.004849741 -0.001302443 0.004898909 -0.007173343 -0.001548001 0.001838779 -0.007597873 -0.000318007 -0.002245561 0.003930725 0.008216422 -0.001087397 -0.005371851 0.000378149 0.002078683 0.003071210 0.000945623 0.003000271 -0.004277449 -0.001936612 -0.003294404 -0.005708504 -0.002098609 0.000562759 0.002070506 0.000893394 0.000243783 -0.002372721 -0.001030354 0.083612902 0.018514707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -949.560896026353 -949.560945180845 -0.000049154492 -949.561151649002 -0.000206468157 -949.561151299721 0.000000349281 -949.561150992999 0.000000306722 -949.561151642369 -0.000000649370 -949.561152653402 -0.000001011033 -949.561152705735 -0.000000052333 -949.561152706329 -0.000000000594 -949.561152706396 -0.000000000067 -949.561152706400 -0.000000000004 -949.561152706 11 9.450935101424e+02 -5.139641376816e+03 1.782880856664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|38 H 1S|2S 1.13251 0.85919 0.97538 0.84928 1.29833 1.02746 1.05943 0.42866 0.21811 0.39372 1.13276 0.85884 0.98961 0.92975 1.22607 1.01206 1.04964 0.38129 0.26573 0.37975 1.13276 0.85884 0.99020 0.92983 1.29889 0.94169 1.04652 0.41846 0.22562 0.37677 1.15928 0.83101 0.82662 0.71580 0.89995 1.19281 0.92948 0.07228 0.31805 0.05324 1.15914 0.83119 0.82002 0.71925 0.90904 0.94933 1.23549 0.12371 0.18845 0.49827 1.15909 0.83118 0.81866 0.75091 0.96465 0.97724 1.18737 0.14349 0.15900 0.49320 1.15966 0.83047 0.89381 0.64748 1.00491 0.94116 0.96305 0.17527 0.04970 0.31564 1.17432 0.81426 0.72544 0.61470 0.89089 0.88883 0.86882 0.14754 0.15395 0.11343 1.17432 0.81426 0.72515 0.61787 0.87761 0.90621 0.86552 0.13565 0.18849 0.10210 1.17428 0.81424 0.72354 0.62805 0.84588 0.89030 0.92601 0.05416 0.15721 0.17876 1.17432 0.81424 0.72615 0.61126 0.86134 0.87939 0.91237 0.06619 0.15175 0.17294 1.17437 0.81420 0.73585 0.61349 0.89446 0.92682 0.79879 0.11208 0.18373 0.09703 1.17436 0.81420 0.73557 0.62771 0.89105 0.92227 0.80907 0.12815 0.16610 0.12609 1.17450 0.81439 0.79551 0.11827 0.84697 0.85947 0.77985 0.08645 0.05419 0.15319 1.17443 0.81407 0.77158 0.30999 0.81988 0.95890 0.77902 -0.08946 -0.22775 0.18899 1.17432 0.81412 0.74546 0.56107 0.91816 0.91335 0.80163 0.11778 0.11180 0.26577 1.17434 0.81408 0.75063 0.56559 0.93001 0.93093 0.76891 0.02849 0.11344 0.23215 1.17439 0.81406 0.75618 0.55127 0.93447 0.93819 0.74053 0.10652 0.11898 0.21229 1.17439 0.81401 0.75543 0.57482 0.92889 0.94867 0.73274 0.09400 0.12254 0.21768 1.17436 0.81404 0.76533 0.35608 0.77440 0.95093 0.86070 -0.07068 -0.24289 0.22855 0.51339 0.29579 0.51472 0.27745 0.51320 0.28761 0.51464 0.27856 0.51293 0.28140 0.51122 0.27244 0.51276 0.28374 0.51276 0.29745 0.51283 0.32040 0.51498 0.24425 0.51439 0.26952 0.51402 0.25699 0.49476 0.25266 0.49812 0.21024 0.51443 0.26004 0.50309 0.18186 0.50689 0.20762 0.50656 0.20825 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 O O O N N N N 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 -0.242069 -0.225499 -0.219560 0.001480 -0.433897 -0.484797 0.018852 -0.392197 -0.407193 -0.392420 -0.369938 -0.350824 -0.394581 0.317211 0.500340 -0.423454 -0.308574 -0.346884 -0.363185 0.389176 0.190814 0.207834 0.199190 0.206798 0.205663 0.216341 0.203496 0.189782 0.166767 0.240777 0.216092 0.228983 0.252584 0.291641 0.225524 0.315049 0.285489 0.285190 0.00000 4.04275739e+00 -1.75381556e+00 3.83313023e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.2757 -4.4578 0.0974 11.2014 -156.6175 -114.3614 -117.2495 -1.8572 2.8589 1.3466 -27.2080 15.0480 12.1600 -1.8572 2.8589 1.3466 491.8935 -4.6849 -7.7483 -12.9826 19.0538 -18.8638 -4.6468 10.5045 -0.6805 2.2036 -16213.1227 -706.8593 -477.5442 -311.7771 241.5183 -304.3028 -54.8587 98.8618 -49.3379 -2398.9620 -2247.4834 -212.5098 -6.3163 44.7042 -98.7572 0 -949.5611527 6.945E-9 1.848E-5 -20.2284982,11.187851,9.0406472,-1.3807769,2.1254959,1.0011883 C01 [X(C13H18N4O3)] 4.0427574 -1.7538156 0.0383313 @ 0.000000499 -0.000020970 0.000004365 -0.000009848 -0.000020728 -0.000000352 -0.000008196 0.000014313 0.000004667 -0.000002472 0.000089161 -0.000017022 -0.000067048 -0.000027905 0.000045141 -0.000049591 -0.000035296 0.000003441 0.000031074 -0.000004168 0.000004389 0.000021525 -0.000014735 0.000006368 -0.000003624 0.000016741 0.000009811 0.000000157 0.000034974 0.000012453 0.000002235 -0.000000599 -0.000004553 0.000013764 -0.000018194 0.000040742 0.000041777 -0.000029754 -0.000033240 0.000045760 0.000040068 -0.000014605 0.000033814 0.000003167 -0.000010148 -0.000010954 -0.000005656 0.000011643 -0.000012406 0.000000694 -0.000007822 0.000014345 0.000002437 -0.000002717 0.000019559 -0.000003171 0.000002983 -0.000030391 -0.000004369 0.000004763 -0.000003933 0.000004416 -0.000003673 -0.000001953 -0.000000781 -0.000006465 -0.000004840 0.000000710 -0.000000415 -0.000000879 -0.000001359 -0.000003754 -0.000001134 -0.000001159 -0.000009410 -0.000005127 -0.000006123 -0.000005279 -0.000004506 0.000006124 -0.000003327 0.000000775 -0.000000334 -0.000004742 0.000004175 -0.000002197 -0.000007297 -0.000003019 -0.000012747 -0.000003983 -0.000006795 0.000000685 0.000002390 -0.000005273 0.000009111 -0.000002962 -0.000000695 -0.000008723 -0.000019996 0.000008442 0.000006702 -0.000007570 -0.000001211 -0.000003515 0.000004085 -0.000003555 0.000000760 0.000009889 0.000001462 -0.000007109 -0.000000035 -0.000001913 -0.000000471 0.000002235 260.16409999999985 AuxInfo=1/0/N:8,9,10,11,16,17,18,19,12,13,15,20,14,6,5,4,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:38O1O1O1NNNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2s3;;s8;s8;s9;s4s10;s4s11;s1s5s6;s6;s15;s15;s16;s17;s7s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s6;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000259431 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H18N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.16409999999985 0 1 AuxInfo=1/0/N:8,9,10,11,16,17,18,19,12,13,15,20,14,6,5,4,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:38O1O1O1NNNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2s3;;s8;s8;s9;s4s10;s4s11;s1s5s6;s6;s15;s15;s16;s17;s7s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s6;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10905.inp" -scrdir="/scratch/" chk=000259431-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 000259431 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 16 16 16 14 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000301 0.000080 0.086042 0.027838 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.538247e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1462.1058267064 236 552 236 74 74 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 38 38 38 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 0 260.16409999999985 AuxInfo=1/0/N:8,9,10,11,16,17,18,19,12,13,15,20,14,6,5,4,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:38O1O1O1NNNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2s3;;s8;s8;s9;s4s10;s4s11;s1s5s6;s6;s15;s15;s16;s17;s7s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s6;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.689146 0.000000 7.005463 2.283701 0.000000 2.838407 9.968746 9.642885 0.000000 2.359531 8.715487 8.581075 1.400928 0.000000 2.368564 6.393081 6.423025 3.650574 2.331094 0.000000 6.685925 1.295858 1.294397 9.135994 7.962836 5.694419 0.000000 6.045067 13.095459 12.837954 3.327584 4.467208 6.763742 12.312859 0.000000 6.161022 13.173323 12.984149 3.378571 4.476474 6.782899 12.420219 1.547103 0.000000 4.895511 12.148637 11.699804 2.548882 3.778371 5.966351 11.278522 1.550626 2.623831 0.000000 5.248804 11.912130 11.838959 2.590501 3.386042 5.571519 11.211619 2.611365 1.547263 3.158802 0.000000 3.677605 10.652404 10.304390 1.486315 2.395344 4.481461 9.820685 2.604717 3.333682 1.543382 3.137393 0.000000 3.840975 10.865338 10.588004 1.485128 2.430338 4.576402 10.063336 3.209825 2.586773 2.972344 1.554807 2.589266 0.000000 1.256477 7.545992 7.240981 2.437335 1.406014 1.421690 6.701196 5.690215 5.748690 4.759915 4.672225 3.356370 3.475565 0.000000 2.993190 5.029874 5.030798 4.943962 3.695173 1.408340 4.287855 8.104952 8.158983 7.205331 6.951507 5.720932 5.879804 2.540902 0.000000 4.399364 4.172805 4.799413 6.067881 4.719075 2.421895 3.767710 9.098723 9.112044 8.329435 7.829638 6.811248 6.928760 3.785592 1.427908 0.000000 2.904165 4.814283 4.188142 5.455493 4.431094 2.494566 3.782655 8.679022 8.799257 7.590169 7.694290 6.192494 6.434137 3.062167 1.426508 2.465093 0.000000 5.391149 2.772684 3.651596 7.356985 6.044486 3.716990 2.489078 10.434597 10.473617 9.592343 9.197316 8.076943 8.235167 4.991018 2.459966 1.400789 2.847440 0.000000 4.254992 3.655029 2.784440 6.858835 5.819493 3.758094 2.494375 10.070304 10.202520 8.957073 9.081816 7.560768 7.822614 4.462670 2.447164 2.823468 1.404017 2.463686 0.000000 5.319074 2.374903 2.375506 7.685519 6.495268 4.223056 1.471561 10.861901 10.955471 9.860452 9.746735 8.392837 8.615940 5.250421 2.816295 2.424465 2.439898 1.414406 1.413738 0.000000 6.317317 12.943583 12.848666 3.617105 4.491463 6.683099 12.241671 1.110393 2.182362 2.172149 2.920384 2.752686 3.701687 5.781130 8.035089 8.903905 8.739959 10.254769 10.112070 10.791038 0.000000 6.967793 14.125945 13.800242 4.340836 5.535399 7.824527 13.316856 1.108154 2.165505 2.176004 3.537885 3.520127 4.168810 6.710130 9.145369 10.166486 9.657077 11.489204 11.040884 11.876145 1.773975 0.000000 6.333221 13.606260 13.266044 3.747214 4.978580 7.263777 12.785716 2.179058 1.110117 2.923147 2.166195 3.835472 2.777340 6.115372 8.591352 9.636447 9.095264 10.962786 10.490409 11.338351 3.091463 2.461811 0.000000 7.176337 13.969431 13.898313 4.369548 5.338059 7.596579 13.276324 2.170496 1.108300 3.551116 2.181798 4.275238 3.530181 6.668326 8.993920 9.851688 9.727685 11.234896 11.126383 11.806171 2.469981 2.474461 1.775557 0.000000 5.443527 12.535988 12.026206 3.432345 4.529486 6.556669 11.650405 2.168263 3.534758 1.107280 4.216623 2.140797 4.054442 5.386366 7.717107 8.840253 8.026057 10.053905 9.345133 10.269030 2.552772 2.387497 3.816814 4.325296 0.000000 4.791658 12.335535 11.723013 2.715824 4.079435 6.223017 11.393070 2.204699 2.835195 1.107517 3.375912 2.185061 2.892147 4.893595 7.402567 8.624406 7.632766 9.845358 8.988848 9.996107 3.101209 2.604703 2.705150 3.855809 1.769209 0.000000 5.879671 12.295572 12.284460 3.466903 4.103333 6.098433 11.633694 3.538960 2.170185 4.197668 1.108381 4.210376 2.172368 5.299839 7.440534 8.245613 8.213380 9.598056 9.570097 10.185508 3.862737 4.327070 2.505695 2.441499 5.263527 4.274013 0.000000 5.353324 11.534251 11.641592 2.744799 3.174800 5.241889 10.921547 2.862308 2.195885 3.462284 1.110372 3.131801 2.201160 4.555173 6.646332 7.382146 7.547509 8.776733 8.915350 9.452957 2.734288 3.868207 3.095743 2.558498 4.409347 3.970149 1.776200 0.000000 4.297462 10.656538 10.524748 2.151354 2.588405 4.536439 9.931037 2.711486 3.522879 2.168183 3.281198 1.120029 3.148560 3.692032 5.810972 6.723377 6.481782 8.025524 7.822361 8.498709 2.389944 3.660630 4.284226 4.258680 2.568940 3.087183 4.357217 2.899517 0.000000 3.307096 10.198357 9.702682 2.096485 2.700757 4.359148 9.307108 3.520076 4.378075 2.182283 4.198977 1.106650 3.422966 3.225532 5.424716 6.585748 5.707408 7.751987 7.018878 7.928207 3.662870 4.287092 4.769414 5.339582 2.343602 2.622709 5.244598 4.195052 1.788374 0.000000 4.139071 11.492091 11.020775 2.113338 3.274477 5.335230 10.608033 3.294957 2.665055 2.932617 2.177366 2.982765 1.107854 4.094944 6.548939 7.702681 6.905059 8.950720 8.273744 9.191533 4.063634 4.050987 2.406334 3.680172 3.981872 2.450064 2.638065 3.086667 3.780836 3.685389 0.000000 3.675918 10.286617 10.069363 2.072967 2.447347 4.189749 9.517388 4.281098 3.501543 4.044551 2.201731 3.450631 1.103684 3.256250 5.423134 6.409580 6.011691 7.686445 7.356763 8.089449 4.693048 5.245211 3.637429 4.315594 5.105962 3.914923 2.374193 2.689686 3.934950 4.155709 1.771725 0.000000 3.257268 8.750582 8.874617 2.106512 1.034100 2.471573 8.129030 4.579100 4.583916 4.155458 3.433305 2.777232 2.918931 2.114437 3.866080 4.622672 4.857841 6.006231 6.186068 6.662454 4.366001 5.676592 5.272790 5.285650 4.870708 4.662256 4.118199 2.893143 2.533130 3.213334 3.921357 2.929751 0.000000 3.242907 6.688254 7.032227 3.826694 2.426491 1.023500 6.163572 6.694535 6.645145 6.106987 5.362777 4.625447 4.621680 2.094814 2.064389 2.523269 3.375273 3.921551 4.511540 4.719016 6.484351 7.785367 7.243192 7.344299 6.737372 6.488949 5.834323 4.863823 4.464555 4.688230 5.527057 4.219695 2.138202 0.000000 4.910599 4.828402 5.769852 6.091523 4.693953 2.634763 4.648973 8.932606 8.893062 8.331255 7.571360 6.816453 6.865811 4.054223 2.190308 1.097208 3.459120 2.162428 3.920672 3.419880 8.636975 10.019299 9.508915 9.534313 8.878449 8.725229 7.941722 7.003001 6.576576 6.733639 7.748289 6.346342 4.367474 2.284237 0.000000 2.179591 5.788191 4.856934 4.954190 4.158564 2.740637 4.670162 8.154779 8.309710 6.966149 7.312788 5.672021 5.944446 2.759107 2.177855 3.449623 1.090856 3.938134 2.178357 3.436670 8.330026 9.079271 8.506453 9.298681 7.381877 6.895371 7.872481 7.299295 6.127449 5.119264 6.270355 5.604547 4.788789 3.745674 4.355138 0.000000 6.434619 2.427814 3.974555 8.250622 6.898491 4.603541 2.688783 11.248514 11.263708 10.482882 9.953852 8.954424 9.088671 5.945646 3.460583 2.183063 3.939966 1.092861 3.445242 2.170707 11.000041 12.315618 11.803814 11.966965 10.946329 10.789592 10.312958 9.460117 8.813022 8.673003 9.858764 8.515017 6.743245 4.628437 2.514306 5.030742 0.000000 4.708446 3.979432 2.440854 7.461813 6.553029 4.664612 2.693118 10.652767 10.821296 9.447180 9.769297 8.127359 8.427264 5.157919 3.446591 3.916368 2.177912 3.443824 1.093255 2.167538 10.769207 11.576282 11.027202 11.791230 9.784058 9.387718 10.270698 9.688911 8.489591 7.499424 8.761277 7.990038 7.026597 5.495267 5.013563 2.529675 4.330924 0.000000 C13H18N4O3 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 0 260.16409999999985 AuxInfo=1/0/N:8,9,10,11,16,17,18,19,12,13,15,20,14,6,5,4,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:38O1O1O1NNNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2s3;;s8;s8;s9;s4s10;s4s11;s1s5s6;s6;s15;s15;s16;s17;s7s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s6;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4182273 0.0943875 0.0920104 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= 12246 NPrTT= 62602 LenC2= 9695 LenP2D= 30923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.73D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -949.017273109479 -949.061042315367 -0.043769205888 -946.562461512323 2.498580803043 -949.281113922380 -2.718652410056 -949.442302833477 -0.161188911097 -949.009388005203 0.432914828274 -949.504930665757 -0.495542660554 -949.550809125692 -0.045878459935 -949.556088143757 -0.005279018065 -949.561006540683 -0.004918396926 -949.561269337228 -0.000262796545 -949.561279786391 -0.000010449164 -949.561089759816 0.000190026575 -949.561084027489 0.000005732328 -949.561091382092 -0.000007354604 -949.561091121418 0.000000260674 -949.561091777022 -0.000000655604 -949.561091981034 -0.000000204012 -949.561091985389 -0.000000004355 -949.561091986114 -0.000000000724 -949.561091986209 -0.000000000095 -949.561091986233 -0.000000000025 -949.561091986 22 9.450936619391e+02 -5.139641225135e+03 1.782880644503e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729770. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 9.34D+02 2.62D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 5.68D+02 5.92D+00. 114 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.35D+00 1.13D-01. 114 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.07D-03 4.11D-03. 71 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 2.47D-07 4.47D-05. 15 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.62D-11 9.59D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 5.72D-15 8.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 544 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.972 3.799 164.883 2.541 -16.159 113.991 563.666 12.554 387.134 8.327 -78.752 197.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2686.500S 2018-02-21T03:29:54.000+01:00 -18.78533 -18.78504 -18.74934 -14.19700 -14.06499 -14.06477 -14.03477 -10.04827 -9.98591 -9.96431 -9.93634 -9.93576 -9.93526 -9.93370 -9.93193 -9.92162 -9.90814 -9.90698 -9.90473 -9.90425 -1.09336 -0.98554 -0.93761 -0.92119 -0.88943 -0.81011 -0.78436 -0.73737 -0.72038 -0.71088 -0.70498 -0.65312 -0.61979 -0.61656 -0.59409 -0.57065 -0.54468 -0.53180 -0.52744 -0.51721 -0.50555 -0.48134 -0.47038 -0.45468 -0.45032 -0.44111 -0.42284 -0.41742 -0.41032 -0.40825 -0.40113 -0.39429 -0.39126 -0.38073 -0.37685 -0.36871 -0.36092 -0.34887 -0.34827 -0.33159 -0.32849 -0.31393 -0.29660 -0.29413 -0.29047 -0.28576 -0.25750 -0.24942 -0.24430 -0.23955 -0.22903 -0.22444 -0.21654 -0.18641 -0.12464 -0.06052 -0.04512 -0.00131 0.00718 0.05430 0.05822 0.07061 0.07862 0.08374 0.08827 0.09660 0.09812 0.10276 0.10706 0.11128 0.12256 0.12492 0.13770 0.14160 0.14435 0.15009 0.15382 0.15955 0.16385 0.16548 0.17132 0.17817 0.18401 0.18634 0.19224 0.19954 0.20991 0.22018 0.22429 0.23494 0.24384 0.25343 0.25450 0.26129 0.27161 0.27926 0.28488 0.28715 0.29028 0.29501 0.30077 0.30991 0.31250 0.31447 0.32151 0.33067 0.33585 0.34028 0.34166 0.35364 0.35822 0.35955 0.36658 0.37413 0.37931 0.38215 0.38667 0.39032 0.40254 0.41301 0.41327 0.43084 0.44573 0.45413 0.45840 0.46711 0.46819 0.46974 0.48633 0.49579 0.50585 0.52733 0.53459 0.54504 0.55487 0.56944 0.58029 0.59761 0.61299 0.61784 0.62946 0.63924 0.65779 0.67546 0.68410 0.68573 0.70250 0.73415 0.74555 0.77446 0.78110 0.79084 0.79744 0.81218 0.82144 0.84076 0.86156 0.88967 0.89281 0.89655 0.90589 0.90794 0.93564 0.94635 0.95191 0.96871 0.97248 0.97387 0.99772 1.02167 1.03282 1.05539 1.09112 1.09749 1.10046 1.11459 1.11840 1.14605 1.15117 1.16678 1.18542 1.19784 1.21354 1.24195 1.27792 1.32962 1.36156 1.39653 1.41483 1.43641 1.46108 1.49714 1.54519 1.55347 1.70795 1.75799 22.25207 22.37583 22.45482 22.53024 22.54838 22.55164 22.57078 22.60038 22.62597 22.66263 22.67061 22.69308 22.75042 31.35685 31.44268 31.49110 31.51969 41.46221 41.54039 41.56962 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 O O O N N N N 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 -0.241975 -0.225502 -0.219556 0.001578 -0.433851 -0.484728 0.018816 -0.392327 -0.406885 -0.392130 -0.369757 -0.351145 -0.394873 0.316982 0.500194 -0.423520 -0.308385 -0.346896 -0.363272 0.389326 0.190806 0.207805 0.199098 0.206735 0.205637 0.216285 0.203445 0.189734 0.166832 0.240862 0.216142 0.229022 0.252599 0.291631 0.225542 0.315023 0.285504 0.285202 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 O O O N N N N C C C C C C C C C C C C C -0.241975 -0.225502 -0.219556 0.001578 -0.181253 -0.193097 0.018816 0.006285 -0.001052 0.029793 0.023422 0.056549 0.050290 0.316982 0.500194 -0.197978 0.006639 -0.061392 -0.078070 0.389326 0.00000 3.95058806e+00 1.78934406e+00 -7.80565195e-01 3.34971552e+02 3.79943726e+00 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