Gaussian 09 GINC-KIMIK2020 CBGUSER 000262379 EM64L-G09RevD.01 7-Mar-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 398.2185999999997 0 1 AuxInfo=1/0/N:30,28,29,26,27,19,20,21,22,14,15,13,25,12,23,18,17,16,24,11,10,9,6,7,8,3,5,2,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(21,22)(24,25)(26,27,28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:41OO1O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5;s7s8;;s12;s12;s12;s1;s9s15s16;s10s14s16;s13;s13;s19;s20;s11s21s22;s1s6;s24;s25;s25;s26;s27;s28s29;s14;s15;s19;s20;s21;s22;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22677.inp" -scrdir="/scratch/" chk=000262379.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 000262379 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 5 6 7 8 9 10 11 12 12 12 13 13 14 14 15 15 16 16 19 19 20 20 21 21 22 22 24 25 25 26 26 27 27 28 28 29 29 30 16 24 9 10 9 10 24 11 11 17 18 23 13 14 15 19 20 18 31 17 32 17 18 21 33 22 34 23 35 23 36 25 26 27 28 37 29 38 30 39 30 40 41 1.3437 1.4607 1.2198 1.2167 1.2149 1.2194 1.1909 1.2194 1.2195 1.477 1.4741 1.4815 1.4789 1.3999 1.4026 1.4053 1.4054 1.4055 1.1022 1.4011 1.1019 1.4207 1.4171 1.3942 1.0914 1.3942 1.0911 1.4033 1.0968 1.4033 1.0968 1.4676 1.4063 1.404 1.395 1.0927 1.3969 1.0976 1.401 1.0901 1.3987 1.0902 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 2 2 4 3 3 5 7 7 8 13 13 14 12 12 19 12 12 18 12 12 17 1 1 17 9 9 15 10 10 14 13 13 21 13 13 22 19 19 23 20 20 23 11 11 21 1 1 6 24 24 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29 1 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 24 4 17 17 5 18 18 8 23 23 14 15 15 19 20 20 18 31 31 17 32 32 17 18 18 15 16 16 14 16 16 21 33 33 22 34 34 23 35 35 23 36 36 21 22 22 6 25 25 26 27 27 28 37 37 29 38 38 30 39 39 30 40 40 29 41 41 124.9028 125.2309 116.2996 118.4693 125.0992 117.0008 117.8914 125.0987 117.4568 117.4445 120.1707 120.0958 119.7332 119.8435 119.8989 120.2576 120.7591 120.395 118.841 120.3833 120.5528 119.0611 116.3598 124.3868 119.0312 118.6417 121.1123 120.245 117.8119 122.3549 119.8088 120.0476 120.2341 119.7157 120.0445 120.2465 119.7066 119.1977 120.9789 119.8234 119.2016 120.9837 119.8146 119.3808 119.3683 121.251 118.0989 106.0407 135.675 118.2648 120.8144 120.9173 119.1922 120.1635 120.6438 119.2667 119.7883 120.9449 120.1266 119.8683 120.0051 120.0719 119.7742 120.1538 120.423 119.7235 119.8535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 16 16 2 2 4 4 3 3 5 5 7 7 8 8 14 14 15 15 13 13 15 15 13 13 14 14 12 12 20 20 12 12 19 19 12 12 31 31 12 12 32 32 1 1 18 18 1 1 17 17 13 13 33 33 13 13 34 34 19 19 35 35 20 20 36 36 1 1 6 6 24 24 27 27 24 24 26 26 25 25 37 37 25 25 38 38 26 26 39 39 27 27 40 40 1 1 1 1 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 16 16 24 24 17 17 17 17 18 18 18 18 23 23 23 23 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 17 18 6 25 15 16 15 16 14 16 14 16 21 22 21 22 19 20 19 20 18 31 18 31 17 32 17 32 21 33 21 33 22 34 22 34 10 16 10 16 9 16 9 16 9 15 9 15 10 14 10 14 23 35 23 35 23 36 23 36 11 22 11 22 11 21 11 21 26 27 26 27 28 37 28 37 29 38 29 38 30 39 30 39 30 40 30 40 29 41 29 41 28 41 28 41 -131.3928 54.0924 13.7797 -170.4021 5.0204 -175.351 -174.8119 4.8166 4.7315 -177.0709 -174.2548 3.9429 -0.0693 179.9289 179.9253 -0.0765 -56.1884 123.8267 124.0135 -55.9714 -179.8722 -0.6875 -0.0733 179.1113 -179.0102 0.3716 1.1908 -179.4273 -179.9549 -0.542 0.0299 179.4428 -179.9727 -0.5322 0.0425 179.483 176.5831 -1.6622 -2.614 179.1407 179.0688 -0.5631 -0.3221 -179.954 4.3923 -175.985 179.2162 -1.1612 -1.5268 176.636 -175.9053 2.2575 -0.0739 179.8566 -179.4898 0.4406 -0.0687 179.8645 -179.5122 0.421 -179.9544 0.0474 0.1143 -179.8839 -179.974 0.0241 0.0919 -179.9099 145.8294 -34.8426 -39.4529 139.8751 178.9733 -1.274 -0.354 179.3987 -178.7211 1.1094 0.5889 -179.5805 -0.0221 179.9288 -179.7735 0.1774 -0.4477 179.6593 179.7238 -0.1692 0.1586 -179.8882 -179.7922 0.161 0.0795 -179.8736 179.9721 0.0189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 108543 LenC2= 15300 LenP2D= 47390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.04D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00391 0.00609 0.00661 0.00894 0.01218 0.01578 0.01613 0.01664 0.01733 0.01745 0.01770 0.01817 0.01992 0.02029 0.02031 0.02057 0.02060 0.02063 0.02067 0.02073 0.02075 0.02083 0.02094 0.02099 0.02101 0.02106 0.02107 0.02118 0.02119 0.02124 0.02126 0.02174 0.04885 0.05914 0.09306 0.09788 0.09893 0.14980 0.15971 0.15979 0.15992 0.15996 0.15999 0.16000 0.16000 0.16001 0.16003 0.16101 0.21998 0.22002 0.22006 0.22486 0.22648 0.23487 0.23530 0.23578 0.23799 0.24382 0.24891 0.24963 0.24990 0.24997 0.25000 0.25004 0.25029 0.25040 0.25097 0.25155 0.25651 0.25855 0.29243 0.33435 0.33473 0.33927 0.34031 0.34037 0.34310 0.34506 0.34650 0.34670 0.34677 0.34770 0.34799 0.34851 0.34905 0.35486 0.36113 0.36785 0.38481 0.39152 0.41183 0.41405 0.41749 0.41752 0.42656 0.44089 0.44813 0.44911 0.45044 0.45061 0.45212 0.45621 0.45732 0.45851 0.46445 0.46958 0.52554 0.54852 0.60005 0.63548 0.94232 0.95632 0.95716 0.96410 0.97213 1.07975 RFO step: Lambda=-4.43749120D-08. 1 2 3 0.00186045 0.00000199 0.00000000 0.00000111 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.62065 2.75977 2.44111 2.43702 2.42799 2.43098 2.34564 2.43904 2.43921 2.81267 2.81698 2.80658 2.81298 2.67439 2.67768 2.68964 2.68952 2.66096 2.06613 2.65335 2.06640 2.68503 2.69089 2.65676 2.06888 2.65684 2.06889 2.66692 2.06531 2.66687 2.06535 2.78555 2.68658 2.68329 2.66022 2.06903 2.66304 2.06473 2.67605 2.06887 2.67484 2.06886 2.07038 2.08122 2.17842 2.03491 2.06928 2.16798 2.04343 2.07134 2.16915 2.05705 2.05699 2.11417 2.11459 2.05442 2.10543 2.10673 2.07102 2.11923 2.11724 2.04591 2.10226 2.11994 2.06017 2.06896 2.18446 2.02732 2.03723 2.10446 2.14131 2.02684 2.13487 2.12062 2.11271 2.09437 2.07560 2.11284 2.09529 2.07454 2.07137 2.12587 2.08591 2.07124 2.12575 2.08616 2.07803 2.07796 2.12719 2.10279 1.93275 2.24747 2.04857 2.13628 2.09834 2.09123 2.07669 2.11526 2.08741 2.08771 2.10806 2.09376 2.09328 2.09615 2.09734 2.09167 2.09417 2.09829 2.09248 2.09241 -2.11317 1.10671 0.05260 -3.10724 0.62312 -2.53845 -2.48367 0.63795 0.32996 -2.85572 -2.78157 0.31594 0.00752 -3.13392 -3.13431 0.00743 -0.53755 2.60465 2.60592 -0.53506 -3.12529 -0.02814 0.01448 3.11163 -3.11603 -0.01853 0.02739 3.12489 -3.14092 -0.03405 0.00007 3.10695 3.14022 -0.03638 -0.00078 3.10581 3.06271 -0.03519 -0.03618 -3.13408 3.07020 -0.05095 -0.02877 3.13326 0.12238 -3.04041 -3.09050 0.02989 -0.01735 3.07782 -3.08233 0.01285 0.00067 3.13310 -3.10657 0.02586 0.00071 3.13310 -3.10628 0.02611 3.14099 -0.00075 0.00835 -3.13339 3.14151 0.00006 0.00890 -3.13254 3.13076 -0.01093 -0.03101 3.11049 -3.14010 -0.00173 0.00159 3.13995 3.14012 -0.00450 -0.00158 3.13699 -0.00077 3.13962 -3.13906 0.00133 0.00074 3.14032 -3.13779 0.00179 -0.00006 -3.14122 -3.14044 0.00157 0.00007 3.14124 -3.13951 0.00166 0.00002 0.00000 0.00003 0.00004 -0.00001 -0.00006 0.00002 0.00002 0.00002 -0.00001 0.00005 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -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 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00031 0.00068 0.00066 -0.00005 -0.00004 -0.00003 -0.00002 0.00006 0.00018 0.00004 0.00016 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00013 -0.00013 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00010 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00012 0.00008 -0.00002 -0.00005 -0.00005 0.00000 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00003 -0.00005 -0.00003 0.00008 0.00001 -0.00002 0.00000 0.00003 -0.00006 0.00003 0.00005 -0.00004 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00008 -0.00008 0.00001 0.00002 -0.00005 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00072 0.00084 -0.00042 -0.00025 0.00025 0.00036 0.00011 0.00022 -0.00064 -0.00067 -0.00066 -0.00069 -0.00003 -0.00004 0.00011 0.00010 -0.00016 -0.00014 -0.00014 -0.00012 0.00000 0.00006 -0.00002 0.00004 -0.00009 0.00006 -0.00007 0.00008 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00002 0.00005 0.00010 0.00013 0.00005 0.00008 0.00015 0.00004 0.00001 -0.00009 0.00007 0.00018 -0.00004 0.00007 -0.00024 -0.00027 -0.00012 -0.00015 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00007 0.00014 0.00026 0.00033 0.00003 0.00005 -0.00004 -0.00002 -0.00004 0.00002 0.00003 0.00009 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00006 -0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00009 0.00007 0.00010 -0.00003 -0.00009 -0.00001 0.00003 0.00002 -0.00002 0.00020 0.00001 -0.00003 0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00006 0.00002 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00013 0.00006 0.00000 -0.00006 -0.00008 -0.00006 0.00014 0.00007 -0.00004 -0.00003 0.00001 0.00008 -0.00009 0.00009 0.00002 -0.00011 0.00011 0.00002 -0.00012 -0.00001 0.00009 -0.00007 0.00007 0.00002 -0.00010 -0.00002 -0.00009 0.00011 0.00001 0.00002 -0.00002 0.00005 0.00010 -0.00015 0.00006 0.00009 -0.00015 0.00005 -0.00008 0.00003 0.00004 -0.00009 0.00005 0.00005 0.00005 -0.00010 0.00000 -0.00003 0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00221 0.00235 -0.00090 -0.00041 -0.00002 0.00004 0.00007 0.00013 -0.00213 -0.00178 -0.00226 -0.00191 0.00021 0.00021 0.00026 0.00025 0.00079 0.00080 0.00078 0.00079 -0.00002 0.00014 -0.00001 0.00015 -0.00017 0.00004 -0.00018 0.00004 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00004 0.00000 0.00005 0.00060 0.00025 0.00045 0.00010 0.00019 0.00013 -0.00002 -0.00008 0.00017 0.00023 0.00004 0.00010 -0.00079 -0.00042 -0.00066 -0.00029 0.00003 0.00006 -0.00001 0.00002 0.00002 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00004 -0.00004 0.00040 0.00045 0.00094 0.00099 -0.00002 0.00001 -0.00007 -0.00004 0.00002 0.00019 0.00007 0.00024 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00019 -0.00017 0.00004 0.00002 0.00004 0.00002 -0.00004 -0.00001 -0.00007 -0.00004 2.62065 2.75986 2.44118 2.43712 2.42796 2.43089 2.34563 2.43907 2.43923 2.81265 2.81718 2.80659 2.81295 2.67442 2.67768 2.68966 2.68953 2.66095 2.06612 2.65335 2.06639 2.68506 2.69095 2.65678 2.06889 2.65687 2.06890 2.66694 2.06531 2.66688 2.06535 2.78560 2.68658 2.68328 2.66025 2.06903 2.66307 2.06473 2.67606 2.06888 2.67487 2.06887 2.07038 2.08109 2.17848 2.03491 2.06922 2.16790 2.04337 2.07149 2.16921 2.05702 2.05695 2.11418 2.11467 2.05434 2.10552 2.10675 2.07092 2.11934 2.11726 2.04579 2.10225 2.12003 2.06010 2.06903 2.18448 2.02722 2.03721 2.10437 2.14142 2.02684 2.13489 2.12060 2.11276 2.09447 2.07545 2.11290 2.09538 2.07438 2.07142 2.12579 2.08594 2.07128 2.12566 2.08621 2.07808 2.07801 2.12710 2.10279 1.93272 2.24751 2.04859 2.13625 2.09835 2.09122 2.07670 2.11525 2.08741 2.08773 2.10804 2.09376 2.09327 2.09615 2.09734 2.09167 2.09417 2.09828 2.09248 2.09242 -2.11096 1.10906 0.05170 -3.10765 0.62310 -2.53841 -2.48359 0.63808 0.32783 -2.85749 -2.78383 0.31403 0.00773 -3.13372 -3.13405 0.00768 -0.53677 2.60545 2.60670 -0.53427 -3.12531 -0.02801 0.01447 3.11177 -3.11620 -0.01849 0.02721 3.12492 -3.14094 -0.03402 0.00004 3.10696 3.14021 -0.03635 -0.00077 3.10586 3.06331 -0.03494 -0.03573 -3.13398 3.07039 -0.05082 -0.02880 3.13318 0.12255 -3.04019 -3.09046 0.02999 -0.01814 3.07740 -3.08299 0.01256 0.00071 3.13317 -3.10658 0.02587 0.00073 3.13315 -3.10631 0.02611 3.14098 -0.00076 0.00831 -3.13343 3.14150 0.00005 0.00886 -3.13258 3.13116 -0.01048 -0.03007 3.11147 -3.14011 -0.00172 0.00153 3.13992 3.14014 -0.00431 -0.00150 3.13724 -0.00076 3.13963 -3.13908 0.00130 0.00072 3.14033 -3.13798 0.00162 -0.00001 -3.14120 -3.14040 0.00159 0.00003 3.14122 -3.13957 0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.008523 0.001861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.088922e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 5 6 7 8 9 10 11 12 12 12 13 13 14 14 15 15 16 16 19 19 20 20 21 21 22 22 24 25 25 26 26 27 27 28 28 29 29 30 16 24 9 10 9 10 24 11 11 17 18 23 13 14 15 19 20 18 31 17 32 17 18 21 33 22 34 23 35 23 36 25 26 27 28 37 29 38 30 39 30 40 41 1.3868 1.4604 1.2918 1.2896 1.2848 1.2864 1.2413 1.2907 1.2908 1.4884 1.4907 1.4852 1.4886 1.4152 1.417 1.4233 1.4232 1.4081 1.0933 1.4041 1.0935 1.4209 1.424 1.4059 1.0948 1.4059 1.0948 1.4113 1.0929 1.4112 1.0929 1.4741 1.4217 1.4199 1.4077 1.0949 1.4092 1.0926 1.4161 1.0948 1.4155 1.0948 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 2 2 4 3 3 5 7 7 8 13 13 14 12 12 19 12 12 18 12 12 17 1 1 17 9 9 15 10 10 14 13 13 21 13 13 22 19 19 23 20 20 23 11 11 21 1 1 6 24 24 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29 1 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 24 4 17 17 5 18 18 8 23 23 14 15 15 19 20 20 18 31 31 17 32 32 17 18 18 15 16 16 14 16 16 21 33 33 22 34 34 23 35 35 23 36 36 21 22 22 6 25 25 26 27 27 28 37 37 29 38 38 30 39 39 30 40 40 29 41 41 119.2453 124.8143 116.5917 118.5608 124.2163 117.0799 118.6793 124.2829 117.8605 117.8566 121.1331 121.157 117.7098 120.6322 120.7068 118.661 121.4228 121.3086 117.2221 120.4508 121.4636 118.0391 118.5424 125.1602 116.1569 116.7246 120.5768 122.6881 116.1292 122.3188 121.5025 121.0491 119.9987 118.923 121.0569 120.0512 118.8621 118.6807 121.8032 119.514 118.6731 121.7966 119.5283 119.0624 119.0584 121.8792 120.4811 110.7387 128.7704 117.3744 122.3996 120.2261 119.8187 118.9854 121.1956 119.5997 119.6171 120.7829 119.9636 119.9359 120.1005 120.1688 119.8439 119.9871 120.2231 119.8905 119.8865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 16 16 2 2 4 4 3 3 5 5 7 7 8 8 14 14 15 15 13 13 15 15 13 13 14 14 12 12 20 20 12 12 19 19 12 12 31 31 12 12 32 32 1 1 18 18 1 1 17 17 13 13 33 33 13 13 34 34 19 19 35 35 20 20 36 36 1 1 6 6 24 24 27 27 24 24 26 26 25 25 37 37 25 25 38 38 26 26 39 39 27 27 40 1 1 1 1 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 16 16 24 24 17 17 17 17 18 18 18 18 23 23 23 23 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 17 18 6 25 15 16 15 16 14 16 14 16 21 22 21 22 19 20 19 20 18 31 18 31 17 32 17 32 21 33 21 33 22 34 22 34 10 16 10 16 9 16 9 16 9 15 9 15 10 14 10 14 23 35 23 35 23 36 23 36 11 22 11 22 11 21 11 21 26 27 26 27 28 37 28 37 29 38 29 38 30 39 30 39 30 40 30 40 29 41 29 41 28 41 28 -121.0756 63.4099 3.0138 -178.0319 35.7021 -145.4426 -142.3036 36.5517 18.9053 -163.6204 -159.3721 18.1022 0.4311 -179.5606 -179.5827 0.4256 -30.7996 149.2354 149.3084 -30.6566 -179.0661 -1.6126 0.8295 178.283 -178.5351 -1.0616 1.5694 179.0428 -179.9617 -1.9507 0.004 178.015 179.9212 -2.0847 -0.0445 177.9496 175.4805 -2.0161 -2.0729 -179.5695 175.9097 -2.9193 -1.6487 179.5224 7.0121 -174.2028 -177.0727 1.7124 -0.9941 176.3463 -176.6043 0.736 0.0386 179.5135 -177.9934 1.4815 0.0407 179.5137 -177.9768 1.4962 179.9656 -0.043 0.4784 -179.5301 179.9951 0.0037 0.5099 -179.4816 179.3793 -0.6264 -1.7765 178.2178 -179.9143 -0.0994 0.0913 179.9062 179.9155 -0.2577 -0.0903 179.7365 -0.0442 179.8869 -179.855 0.0762 0.0426 179.9273 -179.7821 0.1026 -0.0032 -179.9789 -179.9342 0.0901 0.004 179.9797 -179.8805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.2185999999997 AuxInfo=1/0/N:30,28,29,26,27,19,20,21,22,14,15,13,25,12,23,18,17,16,24,11,10,9,6,7,8,3,5,2,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(21,22)(24,25)(26,27,28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:41OO1O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5;s7s8;;s12;s12;s12;s1;s9s15s16;s10s14s16;s13;s13;s19;s20;s11s21s22;s1s6;s24;s25;s25;s26;s27;s28s29;s14;s15;s19;s20;s21;s22;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.993005 0.000000 4.175956 7.036141 0.000000 2.442832 2.161859 6.353536 0.000000 2.646920 6.347447 2.161781 5.079753 0.000000 2.278273 5.613212 4.012493 4.055935 2.575515 0.000000 10.534180 9.412759 8.925044 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4.094664 4.059528 5.066046 5.029356 5.237002 6.592935 7.516636 7.217844 8.830756 8.579297 9.303078 0.000000 4.559018 2.480762 6.054890 3.765872 6.135777 5.739722 7.364803 6.758166 2.613170 5.388110 6.405230 2.195678 2.778973 3.431749 1.093491 3.446952 2.147246 3.901389 4.101106 2.769737 5.072410 4.063271 5.034584 5.642741 6.820972 8.012898 7.033564 9.201044 8.365632 9.357477 4.364193 0.000000 6.374125 6.851801 4.235831 7.134657 5.974077 6.343635 4.828514 5.766819 6.353732 4.694096 4.653854 2.749599 2.186903 2.743024 4.065788 5.056894 5.009329 4.040561 1.094806 3.444609 2.159617 3.925960 3.413026 6.902473 8.351871 9.192515 9.079827 10.570341 10.473555 11.151122 2.257686 4.606919 0.000000 6.302128 4.323139 6.738299 5.951996 7.260644 7.548378 5.766227 4.827580 4.721504 6.362015 4.653189 2.752032 2.187415 4.065652 2.746598 5.067881 4.047861 5.030492 3.444960 1.094811 3.925788 2.158996 3.412551 7.480249 8.690061 9.926982 8.829327 11.126546 10.163561 11.233794 4.600825 2.258535 4.357673 0.000000 8.761723 8.545197 6.558598 9.226882 8.392527 8.827961 2.430903 3.974485 8.321244 7.120590 2.693596 4.716562 3.462822 5.087054 5.908110 7.401084 7.107780 6.461521 2.188723 3.923950 1.092912 3.447201 2.169292 9.378385 10.828208 11.692313 11.497871 13.071690 12.899543 13.628672 4.572177 6.089342 2.511640 5.018280 0.000000 8.709143 6.691296 8.395507 8.337876 9.356153 9.718075 3.974562 2.430942 7.149368 8.317046 2.693755 4.717405 3.462844 5.906723 5.089116 7.407777 6.464208 7.122923 3.924133 2.188712 3.447327 1.092937 2.169446 9.805223 11.087007 12.270229 11.302586 13.519093 12.651359 13.694720 6.082409 4.574546 5.018490 2.510580 4.332552 0.000000 4.084670 7.495538 5.921005 5.392996 4.481981 2.596181 13.610587 14.019732 6.254275 5.148272 13.180107 7.631454 9.029019 6.816840 7.300813 5.064409 6.100949 5.538906 9.481028 10.103162 10.860968 11.412148 11.734911 2.653366 2.174513 1.094881 3.447577 2.185663 3.926371 3.445864 7.336565 8.117395 8.867281 10.025927 11.356942 12.271126 0.000000 2.377396 4.917640 6.167553 3.671928 4.090294 4.006452 12.897447 12.678440 4.106996 4.898321 12.138106 6.420991 7.880026 5.983440 5.683979 3.659170 4.336974 4.710094 8.854146 8.506628 10.210880 9.908827 10.664229 2.765488 2.177949 3.450154 1.092610 3.929041 2.180764 3.443410 6.801796 6.329674 8.673991 8.026750 11.015069 10.518260 4.342420 0.000000 5.844212 9.044117 8.073863 6.944231 6.295458 4.996239 16.017483 16.311999 7.933141 7.238093 15.528899 9.847656 11.297566 9.060097 9.375546 7.076162 8.056045 7.701087 11.855804 12.280952 13.251571 13.636136 14.063436 4.645331 3.441347 2.172205 3.931291 1.094800 3.446707 2.181512 9.608672 10.128717 11.287590 12.076836 13.790690 14.435151 2.521202 5.023840 0.000000 4.799444 7.047154 8.249038 5.703985 6.014935 5.849718 15.407158 15.165059 6.369601 7.054502 14.645562 8.933133 10.392958 8.441972 8.170275 6.140146 6.808877 7.119506 11.352040 10.995223 12.715438 12.395571 13.173942 4.704087 3.438317 3.926479 2.172559 3.446031 1.094795 2.179717 9.198176 8.752158 11.128310 10.466430 13.502151 12.967940 5.021165 2.513244 4.349913 0.000000 6.102543 8.854348 9.031327 7.060596 6.898448 6.215739 16.803431 16.808049 7.971399 7.994498 16.163809 10.372721 11.861278 9.712693 9.719704 7.482387 8.327104 8.317921 12.643319 12.649982 14.044362 14.050461 14.678634 5.390525 3.917544 3.436513 3.439182 2.179915 2.179298 1.095598 10.371249 10.381700 12.240677 12.253854 14.718068 14.728077 4.352618 4.348084 2.511152 2.508570 0.000000 0.4208633 0.0593537 0.0539253 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= 292 292 293 293 294 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 108543 LenC2= 15129 LenP2D= 46722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.69D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 290 291 291 291 291 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1493.74503041953 -1494.00278820266 -0.257757783136 -1494.27120392821 -0.268415725548 -1491.02424981003 3.246954118178 -1494.12375542800 -3.099505617966 -1494.53733614247 -0.413580714466 -1494.53832903934 -0.000992896878 -1494.54472932095 -0.006400281602 -1494.54574320061 -0.001013879662 -1494.54582697152 -0.000083770912 -1494.54584208129 -0.000015109768 -1494.54577699444 0.000065086846 -1494.54578769142 -0.000010696975 -1494.54576437753 0.000023313884 -1494.54578925765 -0.000024880112 -1494.54579109428 -0.000001836632 -1494.54579110384 -0.000000009564 -1494.54579110624 -0.000000002395 -1494.54579110650 -0.000000000265 -1494.54579110646 0.000000000036 -1494.54579110642 0.000000000048 -1494.54579111 21 1.490305719752e+03 -8.899426515090e+03 3.212103400344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333548 IEndB= 333548 NGot= 939524096 MDV= 939311195 LenX= 939311195 LenY= 939207070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41302224e+00 -1.03560487e-01 5.32860834e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.019756734 0.001376892 0.013432761 0.058526892 -0.077264620 0.017099477 0.056670183 0.081735749 -0.008270224 -0.096201771 -0.013766760 -0.013078734 -0.092682684 0.006555404 0.012026704 0.013361961 0.028640159 -0.069041840 0.044104215 0.043089312 -0.074441984 0.041394000 -0.040834335 0.077172609 0.033230245 0.062850811 -0.003470385 0.031365338 -0.062630319 0.002491144 -0.069558081 -0.001841476 -0.002206706 0.004669206 -0.000069727 -0.000054231 -0.009536246 -0.000194382 -0.000272210 -0.000791784 0.012782314 -0.003820343 0.000362969 -0.013646644 0.004345129 0.002834027 -0.003560449 0.000286931 0.014530163 0.016756222 -0.001261038 0.013789748 -0.012455065 -0.001893594 -0.001578264 0.004781736 -0.003752697 -0.001449442 -0.004792031 0.003435825 0.011796438 0.005898419 -0.008995313 0.011463116 -0.005302217 0.009788690 -0.010997671 -0.000299024 -0.000384159 -0.011037206 -0.032106492 0.055154917 0.002528070 0.008157051 -0.008512411 0.001691273 0.006064390 -0.007885390 0.009822412 -0.011391693 0.004972990 -0.007749190 0.007921854 -0.001319090 -0.000540306 -0.008466958 0.004748354 -0.011879494 -0.000433966 0.003717972 -0.003717528 -0.004196102 0.000775565 -0.003584880 0.003995392 -0.000966856 -0.001639056 0.000528461 -0.001604186 -0.001758390 -0.000698156 0.001646988 -0.000081886 -0.001412903 0.002117694 0.000002629 0.001416932 -0.002098100 0.001163210 0.000746333 -0.001029324 -0.002796430 0.002667156 -0.001094675 -0.002306474 0.002480203 -0.000227238 -0.000786679 -0.002743184 0.001426269 -0.002875901 -0.000338288 0.001040711 0.096201771 0.026312171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1494.60398785038 -1494.60403762269 -0.000049772310 -1494.60403970845 -0.000002085766 -1494.60402410213 0.000015606320 -1494.60404050868 -0.000016406551 -1494.60419649342 -0.000155984736 -1494.60420531013 -0.000008816706 -1494.60420481333 0.000000496801 -1494.60420530057 -0.000000487242 -1494.60420534414 -0.000000043570 -1494.60420534706 -0.000000002919 -1494.60420534724 -0.000000000187 -1494.60420534730 -0.000000000051 -1494.60420534737 -0.000000000078 -1494.60420535 14 1.488062875884e+03 -8.796040190872e+03 3.161910643209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333548 IEndB= 333548 NGot= 939524096 MDV= 939311195 LenX= 939311195 LenY= 939207070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13233 0.85930 0.94227 0.91764 0.97968 1.29073 1.16766 0.18710 0.42516 0.38507 1.13278 0.85880 0.99373 0.93141 1.16088 1.09704 1.02143 0.36513 0.30117 0.32276 1.13277 0.85880 0.99332 0.93113 1.18999 1.05294 1.04019 0.35617 0.27598 0.35308 1.13279 0.85876 0.99616 0.93160 0.92529 1.35548 0.99506 0.22562 0.43339 0.30315 1.13277 0.85878 0.99321 0.93782 0.89427 1.37724 1.01113 0.18869 0.44087 0.33809 1.13253 0.85910 0.97813 0.86135 1.26318 1.03524 1.07785 0.37416 0.34351 0.26380 1.13277 0.85881 0.99244 0.93046 1.28534 0.98490 1.01357 0.40259 0.26994 0.32812 1.13277 0.85881 0.99239 0.93043 1.25743 1.00149 1.02497 0.38772 0.27903 0.33442 1.15965 0.83050 0.89227 0.65557 0.96421 0.98735 0.95876 0.15335 0.17030 0.21819 1.15966 0.83047 0.89316 0.64840 0.95929 0.98486 0.96490 0.10539 0.15933 0.27101 1.15967 0.83047 0.89525 0.64354 1.00469 0.94771 0.95611 0.17748 0.12179 0.23651 1.17433 0.81383 0.75286 0.45943 0.91563 0.91804 0.77911 -0.14279 -0.39569 0.24244 1.17437 0.81383 0.75574 0.46687 0.90217 0.88291 0.81087 -0.12075 -0.06121 0.04091 1.17435 0.81383 0.75135 0.64161 0.91275 0.97199 0.73402 0.19378 0.18254 0.20053 1.17436 0.81385 0.75306 0.61799 0.91408 0.96627 0.73753 0.18445 0.18697 0.20376 1.17436 0.81385 0.76870 0.31632 0.78938 0.94105 0.81754 -0.05745 0.12030 0.16119 1.17433 0.81381 0.75991 0.41148 0.92279 0.80510 0.85910 -0.15821 -0.10350 0.22269 1.17434 0.81380 0.75941 0.39702 0.91707 0.80831 0.85686 -0.19562 -0.10199 0.22286 1.17437 0.81399 0.75051 0.58064 0.92605 0.87798 0.81292 0.05730 0.16042 0.18738 1.17437 0.81399 0.75019 0.58104 0.92303 0.87967 0.81474 0.04498 0.16652 0.19569 1.17438 0.81400 0.75462 0.57554 0.93155 0.88399 0.79861 0.11322 0.14673 0.18527 1.17438 0.81400 0.75456 0.57489 0.93618 0.88122 0.79685 0.12051 0.14204 0.18254 1.17441 0.81397 0.76926 0.37339 0.77295 0.92461 0.87206 -0.07085 -0.10285 0.08443 1.17470 0.81372 0.81260 0.25778 0.89438 0.74163 0.78388 0.09420 0.13612 0.11761 1.17431 0.81393 0.75364 0.46318 0.87561 0.84028 0.90786 -0.09558 0.13137 -0.13433 1.17441 0.81401 0.75708 0.56082 0.92257 0.77710 0.90182 0.03090 0.20550 0.18114 1.17441 0.81398 0.75734 0.57003 0.94480 0.77213 0.88425 0.07427 0.19311 0.13965 1.17441 0.81415 0.75603 0.52991 0.92844 0.78978 0.88980 0.05149 0.19749 0.08912 1.17441 0.81413 0.75627 0.52282 0.91343 0.79290 0.90081 -0.03092 0.21661 0.15525 1.17446 0.81413 0.76169 0.53098 0.94684 0.76685 0.87439 0.14045 0.17482 0.03011 0.50457 0.19558 0.50650 0.20156 0.51419 0.23047 0.51454 0.23294 0.50539 0.20210 0.50545 0.20242 0.51059 0.21983 0.51198 0.21816 0.51451 0.24570 0.51451 0.24766 0.51464 0.24677 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.286931 -0.185140 -0.184372 -0.157310 -0.172869 -0.188848 -0.198927 -0.199458 0.009837 0.023529 0.026800 0.482819 0.334285 -0.576751 -0.552314 0.154765 0.292496 0.347942 -0.341564 -0.344227 -0.377909 -0.377172 0.388624 0.173383 0.269731 -0.325346 -0.323964 -0.220617 -0.215714 -0.214719 0.299845 0.291940 0.255345 0.252514 0.292515 0.292125 0.269581 0.269852 0.239799 0.237833 0.238590 0.00000 -1.71427762e+00 -2.47825996e-01 4.53108738e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3573 -0.6299 1.1517 4.5507 -185.7909 -190.4317 -168.1972 0.0786 -1.4791 -3.5458 -4.3176 -8.9584 13.2760 0.0786 -1.4791 -3.5458 -913.6038 -0.3620 21.2178 57.2114 -15.4140 10.9685 -12.5670 -2.6397 -1.1804 22.4657 -23580.1739 -2801.1791 -641.7470 -81.2875 -68.9461 -23.1347 183.8976 -183.9048 151.0981 -4007.3155 -3420.0956 -500.8930 -107.7657 -55.3164 1.7904 0 -1494.6042053 7.048E-9 1.805E-5 -3.2100504,-6.6603629,9.8704133,0.0584456,-1.0996846,-2.636221 C01 [X(C19H11N3O8)] -1.7142776 -0.247826 0.4531087 @ -0.000021627 0.000016626 0.000036852 0.000020021 -0.000022312 0.000013742 0.000024115 0.000025377 -0.000003185 0.000011307 0.000019645 -0.000005218 0.000060210 0.000005835 -0.000017128 0.000004148 0.000026350 -0.000006148 -0.000001961 0.000018323 -0.000014623 -0.000000309 -0.000016537 0.000003588 -0.000033002 0.000017018 -0.000001926 -0.000111849 0.000007486 0.000018602 0.000015460 0.000006355 0.000007643 0.000018551 -0.000006390 -0.000000301 -0.000016286 0.000010474 -0.000001986 -0.000014635 0.000000561 0.000007122 -0.000001149 -0.000016678 -0.000013984 -0.000015817 -0.000004735 -0.000010133 0.000021157 0.000001804 -0.000022705 0.000045125 -0.000027188 0.000021370 -0.000011988 -0.000005588 0.000001176 -0.000019108 0.000006912 -0.000001583 0.000006674 -0.000001047 -0.000001556 0.000015043 0.000005911 -0.000003627 0.000009548 -0.000002244 -0.000002378 0.000016067 -0.000068217 -0.000024983 -0.000021309 0.000007723 0.000012271 0.000012163 0.000006697 -0.000000425 0.000022569 -0.000007755 -0.000006680 -0.000009959 -0.000001418 -0.000000821 -0.000006908 -0.000008006 0.000009882 -0.000008099 -0.000000356 0.000001612 -0.000000725 -0.000001817 -0.000002398 0.000000296 0.000003395 0.000002710 0.000005239 0.000007594 -0.000002675 0.000006942 -0.000006016 -0.000000708 -0.000006124 0.000005106 -0.000001365 -0.000005645 -0.000002011 -0.000001173 -0.000002038 0.000000429 0.000000226 -0.000003382 0.000005728 0.000006224 -0.000002313 0.000001131 0.000002041 0.000000899 -0.000004968 0.000001526 -0.000001299 -0.000003198 0.000001118 398.2185999999997 AuxInfo=1/0/N:30,28,29,26,27,19,20,21,22,14,15,13,25,12,23,18,17,16,24,11,10,9,6,7,8,3,5,2,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(21,22)(24,25)(26,27,28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:41OO1O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5;s7s8;;s12;s12;s12;s1;s9s15s16;s10s14s16;s13;s13;s19;s20;s11s21s22;s1s6;s24;s25;s25;s26;s27;s28s29;s14;s15;s19;s20;s21;s22;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000262379 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H11N3O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 398.2185999999997 0 1 AuxInfo=1/0/N:30,28,29,26,27,19,20,21,22,14,15,13,25,12,23,18,17,16,24,11,10,9,6,7,8,3,5,2,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(21,22)(24,25)(26,27,28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:41OO1O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5;s7s8;;s12;s12;s12;s1;s9s15s16;s10s14s16;s13;s13;s19;s20;s11s21s22;s1s6;s24;s25;s25;s26;s27;s28s29;s14;s15;s19;s20;s21;s22;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23882.inp" -scrdir="/scratch/" chk=000262379-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 000262379 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000104 0.000031 0.033645 0.009984 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.819051e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2651.4624083764 322 764 322 105 105 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.2185999999997 AuxInfo=1/0/N:30,28,29,26,27,19,20,21,22,14,15,13,25,12,23,18,17,16,24,11,10,9,6,7,8,3,5,2,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(21,22)(24,25)(26,27,28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:41OO1O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5;s7s8;;s12;s12;s12;s1;s9s15s16;s10s14s16;s13;s13;s19;s20;s11s21s22;s1s6;s24;s25;s25;s26;s27;s28s29;s14;s15;s19;s20;s21;s22;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.987044 0.000000 4.278307 7.116168 0.000000 2.726074 2.283558 6.483893 0.000000 2.751319 6.361291 2.276784 5.414474 0.000000 2.347885 5.653998 3.973437 3.879896 3.010619 0.000000 10.738696 9.813808 8.862131 10.887099 10.583977 11.040975 0.000000 10.716198 9.020069 9.648451 10.497482 11.005553 11.425379 2.282276 0.000000 2.845428 1.291778 6.143412 1.284839 5.314121 4.366469 9.867064 9.366805 0.000000 3.022221 6.088091 1.289615 5.367604 1.286421 3.124893 9.341721 9.852381 5.077403 0.000000 10.063476 8.800441 8.640959 10.051482 10.153388 10.586299 1.290684 1.290773 8.971860 8.952854 0.000000 4.273217 4.199188 4.141841 4.750455 4.816327 5.071814 6.495133 6.495427 3.780432 3.784940 5.791108 0.000000 5.761380 5.157697 5.053113 6.027690 6.109629 6.443481 5.036675 5.036655 4.990392 4.984144 4.302546 1.488563 0.000000 3.767694 4.978693 2.729222 5.021411 3.603547 4.304076 7.152582 7.479149 4.273115 2.460439 6.634316 1.415226 2.529245 0.000000 3.717635 2.798903 4.981567 3.544176 5.069328 4.856006 7.480689 7.154308 2.463013 4.294901 6.635989 1.416966 2.531046 2.423961 0.000000 1.386790 3.597095 3.671248 2.921503 2.893632 2.771759 9.353057 9.355824 2.527004 2.553324 8.681433 2.890336 4.378894 2.471018 2.478950 0.000000 2.413506 2.367557 4.781075 2.386358 4.288974 3.821960 8.822007 8.555324 1.488400 3.811575 8.017571 2.448647 3.817474 2.787158 1.404092 1.420859 0.000000 2.495035 4.742479 2.373924 4.291937 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4.094664 4.059528 5.066046 5.029357 5.237002 6.592935 7.516636 7.217844 8.830756 8.579297 9.303078 0.000000 4.559019 2.480762 6.054891 3.765873 6.135778 5.739722 7.364802 6.758166 2.613170 5.388110 6.405230 2.195678 2.778972 3.431749 1.093491 3.446952 2.147246 3.901389 4.101106 2.769737 5.072409 4.063270 5.034583 5.642742 6.820973 8.012898 7.033565 9.201045 8.365632 9.357477 4.364194 0.000000 6.374125 6.851801 4.235831 7.134657 5.974076 6.343635 4.828514 5.766819 6.353732 4.694097 4.653853 2.749599 2.186903 2.743024 4.065788 5.056893 5.009329 4.040560 1.094806 3.444609 2.159617 3.925960 3.413026 6.902473 8.351871 9.192515 9.079827 10.570341 10.473555 11.151121 2.257686 4.606919 0.000000 6.302128 4.323139 6.738299 5.951996 7.260643 7.548378 5.766227 4.827580 4.721503 6.362014 4.653190 2.752031 2.187415 4.065650 2.746597 5.067880 4.047860 5.030491 3.444960 1.094811 3.925787 2.158996 3.412551 7.480249 8.690060 9.926982 8.829326 11.126545 10.163561 11.233793 4.600825 2.258534 4.357673 0.000000 8.761723 8.545198 6.558598 9.226882 8.392527 8.827961 2.430902 3.974485 8.321244 7.120590 2.693596 4.716563 3.462822 5.087054 5.908110 7.401084 7.107781 6.461520 2.188722 3.923950 1.092913 3.447201 2.169292 9.378385 10.828209 11.692313 11.497871 13.071690 12.899544 13.628672 4.572177 6.089342 2.511641 5.018280 0.000000 8.709143 6.691296 8.395506 8.337876 9.356153 9.718075 3.974562 2.430942 7.149368 8.317046 2.693755 4.717405 3.462844 5.906722 5.089115 7.407777 6.464208 7.122922 3.924133 2.188712 3.447327 1.092937 2.169446 9.805223 11.087007 12.270229 11.302586 13.519093 12.651359 13.694719 6.082409 4.574546 5.018490 2.510580 4.332552 0.000000 4.084669 7.495537 5.921005 5.392995 4.481981 2.596181 13.610586 14.019732 6.254275 5.148272 13.180107 7.631454 9.029019 6.816841 7.300813 5.064409 6.100949 5.538906 9.481028 10.103162 10.860967 11.412148 11.734910 2.653365 2.174513 1.094881 3.447577 2.185663 3.926372 3.445864 7.336565 8.117395 8.867281 10.025926 11.356942 12.271126 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2.179717 9.198176 8.752158 11.128310 10.466429 13.502151 12.967940 5.021166 2.513244 4.349913 0.000000 6.102543 8.854348 9.031327 7.060595 6.898448 6.215739 16.803430 16.808049 7.971398 7.994498 16.163809 10.372721 11.861277 9.712693 9.719704 7.482387 8.327104 8.317921 12.643319 12.649981 14.044361 14.050461 14.678633 5.390524 3.917543 3.436514 3.439182 2.179915 2.179297 1.095598 10.371249 10.381700 12.240676 12.253853 14.718068 14.728076 4.352618 4.348084 2.511153 2.508570 0.000000 C19H11N3O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.2185999999997 AuxInfo=1/0/N:30,28,29,26,27,19,20,21,22,14,15,13,25,12,23,18,17,16,24,11,10,9,6,7,8,3,5,2,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(21,22)(24,25)(26,27,28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:41OO1O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5;s7s8;;s12;s12;s12;s1;s9s15s16;s10s14s16;s13;s13;s19;s20;s11s21s22;s1s6;s24;s25;s25;s26;s27;s28s29;s14;s15;s19;s20;s21;s22;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4208633 0.0593537 0.0539253 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= 20503 NPrTT= 108543 LenC2= 15129 LenP2D= 46722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.69D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 292 292 292 292 292 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1493.73859946159 -1492.93731898734 0.801280474248 -1492.27337150955 0.663947477786 -1491.60459862676 0.668772882795 -1494.37662402355 -2.772025396787 -1494.35611506615 0.020508957392 -1494.38105360885 -0.024938542694 -1494.59655090293 -0.215497294086 -1494.60185077285 -0.005299869918 -1494.60290607608 -0.001055303229 -1494.60371334750 -0.000807271422 -1494.60414592692 -0.000432579422 -1494.60415697070 -0.000011043776 -1494.60415772110 -0.000000750405 -1494.60423389758 -0.000076176473 -1494.60422101595 0.000012881627 -1494.60422473478 -0.000003718835 -1494.60423864392 -0.000013909132 -1494.60424502451 -0.000006380596 -1494.60424525942 -0.000000234906 -1494.60424533838 -0.000000078959 -1494.60424534051 -0.000000002135 -1494.60424534074 -0.000000000227 -1494.60424534077 -0.000000000035 -1494.60424534090 -0.000000000131 -1494.60424534 25 1.488062567447e+03 -8.796039304022e+03 3.161910082858e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334072 IEndB= 334072 NGot= 939524096 MDV= 939310671 LenX= 939310671 LenY= 939206546 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 1.45D+03 1.26D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.65D+03 1.10D+01. 123 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 2.99D+00 1.49D-01. 123 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 5.40D-03 6.60D-03. 116 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 2.34D-06 1.96D-04. 41 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 3.21D-10 1.93D-06. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 4.21D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.94D-14 Solved reduced A of dimension 652 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 518.500 -4.047 245.163 5.379 -32.944 143.488 928.384 -17.161 622.108 13.078 -148.248 313.036 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6695.500S Wed Mar 7 16:34:24 2018 -18.85060 -18.83155 -18.82936 -18.82742 -18.82679 -18.81488 -18.81486 -18.79758 -14.24189 -14.24070 -14.22568 -10.06611 -10.04858 -10.01887 -10.01790 -9.99677 -9.98534 -9.98027 -9.97754 -9.97665 -9.96040 -9.96019 -9.95877 -9.95838 -9.95127 -9.93758 -9.93682 -9.93649 -9.93273 -9.93265 -1.14076 -1.13907 -1.12434 -1.05325 -0.98659 -0.98353 -0.98137 -0.96928 -0.86824 -0.84145 -0.80869 -0.79960 -0.78994 -0.74820 -0.73151 -0.72775 -0.70406 -0.69545 -0.68055 -0.67319 -0.63128 -0.60400 -0.59466 -0.57923 -0.57339 -0.56074 -0.55462 -0.52821 -0.52062 -0.51044 -0.50751 -0.50080 -0.49382 -0.49073 -0.48340 -0.48311 -0.47096 -0.46967 -0.46405 -0.45729 -0.45160 -0.44388 -0.44028 -0.43107 -0.42730 -0.42205 -0.41827 -0.41432 -0.40393 -0.40041 -0.39696 -0.38380 -0.37808 -0.36561 -0.35269 -0.34798 -0.34077 -0.32907 -0.32270 -0.30799 -0.30194 -0.29395 -0.29259 -0.28621 -0.28526 -0.27685 -0.27640 -0.27177 -0.27077 -0.26443 -0.26154 -0.25890 -0.25599 -0.25356 -0.25261 -0.16697 -0.16270 -0.15606 -0.11511 -0.10489 -0.09045 -0.08375 -0.06258 -0.05130 -0.01919 -0.01123 0.02803 0.03633 0.04508 0.05239 0.06807 0.07303 0.08496 0.08613 0.08732 0.09319 0.11174 0.11354 0.11987 0.12189 0.12498 0.12600 0.12958 0.13159 0.13852 0.14415 0.14771 0.15382 0.16559 0.16988 0.17764 0.18055 0.18787 0.19233 0.19446 0.19814 0.20317 0.21311 0.22038 0.22815 0.23359 0.24571 0.24704 0.25002 0.25380 0.26064 0.26350 0.27080 0.27312 0.27787 0.28472 0.29332 0.29563 0.29879 0.30073 0.30817 0.31034 0.31329 0.31673 0.32345 0.32363 0.32713 0.33178 0.33999 0.34268 0.35026 0.35232 0.36006 0.36218 0.36682 0.36805 0.37254 0.37647 0.37894 0.38370 0.38440 0.39373 0.39667 0.39987 0.41110 0.41357 0.42033 0.43498 0.43818 0.44267 0.44494 0.45349 0.46330 0.47468 0.48210 0.48978 0.49291 0.50151 0.50673 0.51681 0.52274 0.52647 0.53246 0.54038 0.54292 0.54935 0.55744 0.56852 0.57244 0.57881 0.58450 0.59675 0.59962 0.60394 0.60567 0.61249 0.61745 0.62828 0.64174 0.64500 0.65436 0.65983 0.66687 0.67469 0.68339 0.68811 0.70456 0.71616 0.71907 0.72929 0.73866 0.75333 0.76583 0.77522 0.79166 0.80064 0.81256 0.82055 0.83973 0.85999 0.86653 0.87257 0.87929 0.88178 0.89159 0.90098 0.90707 0.91643 0.92448 0.94585 0.95052 0.96134 0.96753 0.98963 1.00963 1.02175 1.02566 1.02887 1.04409 1.04728 1.07074 1.08715 1.10678 1.12703 1.15841 1.16570 1.16947 1.21614 1.22555 1.26017 1.26787 1.27644 1.31788 1.32040 1.35838 1.36903 1.39493 1.42411 1.47153 1.52841 1.54413 1.55451 1.66360 1.69213 1.73054 1.73901 1.81096 22.19431 22.26891 22.37768 22.45386 22.49515 22.52648 22.52791 22.54292 22.56074 22.56446 22.59941 22.63837 22.65290 22.65410 22.66389 22.67266 22.71805 22.74621 22.74726 31.29147 31.32655 31.33026 41.42426 41.42815 41.43422 41.49497 41.51807 41.53683 41.54104 41.55261 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.286966 -0.185126 -0.184396 -0.157310 -0.172848 -0.188834 -0.198907 -0.199433 0.009842 0.023544 0.026833 0.482850 0.334193 -0.576685 -0.552251 0.154949 0.292223 0.347894 -0.341463 -0.344177 -0.377845 -0.377017 0.388373 0.173311 0.269782 -0.325322 -0.324009 -0.220620 -0.215737 -0.214710 0.299837 0.291925 0.255353 0.252480 0.292509 0.292072 0.269580 0.269867 0.239801 0.237847 0.238591 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O O O O N N N C C C C C C C C C C C C C C C C C C C -0.286966 -0.185126 -0.184396 -0.157310 -0.172848 -0.188834 -0.198907 -0.199433 0.009842 0.023544 0.026833 0.482850 0.334193 -0.276848 -0.260325 0.154949 0.292223 0.347894 -0.086111 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