Gaussian 09 GINC-KIMIK2020 CBGUSER 000044299 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 376.2823999999997 0 1 AuxInfo=1/0/N:24,22,21,23,20,18,17,19,16,26,27,29,30,14,15,13,25,28,11,10,7,8,12,9,4,3,5,6,1,2/E:(10,11)(12,13)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.2,29.1,30.1/rA:46O1O1N2N2N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s2;;s7;s3s7;s8;s9;s3s10;s11;s7;s4s8;s13s14;s10;s11;s12;s13;s17;s18;s19s21;s20s22;s5;s25;s25;s6;s26s28;s27s28;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5821.inp" -scrdir="/scratch/" chk=000044299.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000044299 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 4 4 5 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 30 6 6 9 12 5 15 25 28 8 9 14 10 15 11 12 17 13 18 19 16 20 16 31 32 33 34 21 35 22 36 23 37 24 38 23 39 24 40 41 42 26 27 29 43 30 44 29 30 45 46 1.2541 1.2542 1.3531 1.3467 1.2489 1.4634 1.4051 1.4199 1.3991 1.4068 1.4002 1.3967 1.5044 1.4127 1.4016 1.4061 1.419 1.4112 1.3924 1.3962 1.4048 1.3896 1.0844 1.0962 1.0963 1.0878 1.3916 1.0845 1.3966 1.0886 1.3971 1.0886 1.3929 1.0883 1.3889 1.0857 1.3886 1.0861 1.0861 1.0859 1.3916 1.3917 1.395 1.0869 1.3949 1.0868 1.3948 1.3948 1.0871 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 9 5 4 1 1 2 8 8 9 7 7 10 3 3 7 8 8 12 9 9 13 3 3 10 11 11 16 7 7 16 4 4 4 8 8 32 13 13 14 10 10 21 11 11 22 12 12 23 13 13 24 17 17 23 18 18 24 19 19 21 20 20 22 5 5 26 25 25 29 25 25 30 6 6 29 26 26 28 27 27 28 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 12 15 25 2 28 28 9 14 14 10 15 15 7 11 11 12 17 17 13 18 18 10 19 19 16 20 20 16 31 31 8 32 33 32 33 33 14 34 34 21 35 35 22 36 36 23 37 37 24 38 38 23 39 39 24 40 40 21 41 41 22 42 42 26 27 27 29 43 43 30 44 44 29 30 30 28 45 45 28 46 46 121.1822 111.6187 109.6578 122.5351 118.7418 118.7231 118.5367 120.6606 120.8027 120.7342 119.8984 119.3674 120.2578 121.3341 118.4081 117.5339 121.951 120.5151 120.5147 121.8381 117.6472 121.7551 120.1659 118.079 119.5766 120.116 120.3073 120.4772 123.8407 115.6573 111.8135 110.2231 110.655 111.4724 111.6296 100.528 120.2208 120.848 118.9302 120.3461 123.5753 116.0575 121.6124 120.7263 117.6613 121.6448 119.7726 118.5826 120.8331 120.5602 118.6067 119.48 120.2931 120.2258 120.012 119.9242 120.0638 119.9351 119.9498 120.1151 119.7792 120.0755 120.1452 119.7563 119.7799 120.4638 119.7676 120.6839 119.5485 119.7652 120.6863 119.5485 120.0139 119.9862 120.0 119.9992 117.9425 122.0583 120.0042 117.9367 122.0592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 12 12 9 9 15 5 5 5 4 4 1 1 2 2 9 9 14 14 8 8 14 14 8 8 9 9 7 7 15 15 7 7 7 10 10 10 3 3 7 7 8 8 17 17 8 8 12 12 9 9 18 18 9 9 13 13 3 3 10 10 11 11 20 20 11 11 16 16 7 7 31 31 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 17 17 39 39 18 18 40 40 5 5 27 27 5 5 26 26 25 25 43 43 25 25 44 44 6 6 30 30 6 6 29 29 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 9 9 12 12 5 15 15 15 25 25 28 28 28 28 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 15 15 11 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 7 11 10 19 25 8 32 33 26 27 29 30 29 30 10 15 10 15 3 11 3 11 16 31 16 31 12 17 12 17 4 32 33 4 32 33 13 18 13 18 3 19 3 19 21 35 21 35 16 20 16 20 22 36 22 36 23 37 23 37 14 34 14 34 24 38 24 38 13 34 13 34 23 39 23 39 24 40 24 40 21 41 21 41 22 42 22 42 19 41 19 41 20 42 20 42 29 43 29 43 30 44 30 44 28 45 28 45 28 46 28 46 26 45 26 45 27 46 27 46 -0.0093 179.9818 -0.0051 -179.9904 179.9452 -177.7578 57.6569 -52.645 90.0039 -89.9208 -0.0026 179.9554 179.9572 -0.0848 0.0066 179.9814 -179.9841 -0.0094 0.0083 -179.9829 179.9991 0.0078 179.9846 -1.907 -0.006 178.1025 -0.02 179.9939 -179.9949 0.019 90.0247 -146.0891 -34.5467 -90.0002 33.8859 145.4284 -179.9942 0.0109 -0.003 -179.9979 0.0195 -179.9948 -179.9942 -0.0085 180.0 1.7378 0.0143 -178.2479 -0.0037 179.9871 179.9914 -0.0178 -179.9852 -0.0009 0.0197 -179.996 179.9839 -0.0281 -0.002 179.986 0.0057 -179.6061 -179.985 0.4031 0.0105 -179.9983 -179.9988 -0.0076 -0.001 179.6183 -178.258 1.3612 -0.0092 -179.6226 178.3791 -1.2343 -0.014 179.9956 -179.9987 0.0109 0.007 179.9082 -179.9812 -0.0799 -0.0042 179.9982 -179.9955 0.0068 -0.0012 -179.9023 179.6124 -0.2886 0.0058 -179.9966 179.9962 -0.0062 -179.9291 0.0871 -0.005 -179.9889 179.933 -0.0921 0.0089 179.9838 0.0012 179.9937 179.9852 -0.0223 -0.009 -179.9978 -179.9842 0.027 179.9566 -0.0355 -0.0013 -179.9935 -179.9527 0.0355 0.0053 179.9936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 276 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 46 46 46 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= 22578 NPrTT= 118048 LenC2= 17477 LenP2D= 53736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 2.55D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00605 0.00728 0.01372 0.01593 0.01749 0.01929 0.01946 0.01957 0.01991 0.02042 0.02048 0.02074 0.02078 0.02088 0.02101 0.02106 0.02128 0.02130 0.02154 0.02156 0.02159 0.02160 0.02166 0.02166 0.02172 0.02174 0.02180 0.02180 0.02183 0.02186 0.02197 0.02202 0.02213 0.02217 0.02250 0.02256 0.02276 0.02417 0.06024 0.06757 0.07015 0.10282 0.11371 0.13245 0.13947 0.15469 0.15926 0.15964 0.15997 0.16000 0.16000 0.16001 0.16001 0.16002 0.16003 0.16007 0.16031 0.16131 0.20835 0.21214 0.21986 0.22002 0.22255 0.22355 0.22445 0.22845 0.23098 0.24018 0.24370 0.24597 0.24736 0.24846 0.24939 0.24982 0.25008 0.25079 0.25134 0.26520 0.28111 0.30037 0.30942 0.32728 0.34224 0.34429 0.34976 0.34981 0.34998 0.35060 0.35148 0.35165 0.35179 0.35200 0.35257 0.35270 0.35294 0.35315 0.35442 0.35642 0.38114 0.38842 0.39542 0.40515 0.41171 0.41665 0.42099 0.42450 0.42788 0.42968 0.43741 0.44287 0.44685 0.44976 0.45360 0.45649 0.45730 0.46121 0.46369 0.46463 0.46561 0.46861 0.46997 0.47040 0.47289 0.47463 0.49364 0.51284 0.53111 0.54190 0.78628 0.81715 0.86910 RFO step: Lambda=-3.54614674D-08. 1 2 0.00023174 0.00000006 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.44003 2.43998 2.56723 2.59566 2.45196 2.83640 2.73408 2.80732 2.69096 2.75850 2.74383 2.70802 2.88051 2.77511 2.75408 2.71830 2.71387 2.68986 2.71300 2.73803 2.69652 2.60851 2.06759 2.08425 2.08820 2.07249 2.63494 2.06782 2.65302 2.06631 2.63197 2.06762 2.65089 2.07196 2.71056 2.07025 2.69134 2.07002 2.06983 2.07020 2.67916 2.68908 2.65876 2.06773 2.65270 2.06700 2.66818 2.67530 2.06481 2.06576 2.07502 1.95237 1.99794 2.16685 2.05822 2.05811 2.06697 2.14792 2.06829 2.08148 2.09444 2.10726 2.14130 2.05311 2.08877 2.05653 2.16748 2.05917 2.08526 2.11574 2.08219 2.14376 2.05150 2.08792 2.08119 2.08313 2.11886 2.11623 2.08328 2.08328 1.91235 1.85323 1.93095 1.92244 1.94853 1.89391 2.12651 2.06364 2.09303 2.11218 2.09275 2.07790 2.10356 2.05735 2.12227 2.10607 2.04513 2.13198 2.10486 2.07784 2.10048 2.10625 2.09187 2.08505 2.09957 2.09357 2.09005 2.09449 2.10056 2.08811 2.09307 2.09728 2.09283 2.00463 2.17510 2.10335 2.09927 2.06716 2.11675 2.08829 2.07577 2.11912 2.07355 2.07407 2.13556 2.06496 2.13105 2.08717 2.07492 2.12783 2.08043 0.01738 -3.12649 -0.01112 3.12794 3.11483 -1.99643 2.21097 0.15929 3.03468 -0.12287 -0.00341 3.14152 3.13917 0.00092 -0.04921 3.09165 3.09087 -0.05146 0.01296 -3.12632 -3.12719 0.01672 3.13303 -0.03845 -0.01008 3.10163 0.05462 -3.08345 -3.08623 0.05888 1.52285 -2.72783 -0.62248 -1.61948 0.41302 2.51837 3.13260 -0.00728 -0.01120 3.13211 -0.02504 3.11913 3.11325 -0.02576 -3.12508 0.04545 0.02004 -3.09262 -0.00120 -3.13935 3.13872 0.00057 3.13974 -0.00064 -0.00014 -3.14052 -3.12571 0.01101 0.01344 -3.13303 0.00822 -3.12906 -3.13689 0.00901 -0.00049 3.14011 -3.13856 0.00203 -0.00246 3.13475 -3.11417 0.02305 -0.00165 -3.13611 3.11125 -0.02321 -0.00038 -3.14126 3.13996 -0.00091 0.00536 3.13942 -3.13110 0.00295 -0.00002 3.14084 -3.14061 0.00026 -0.01152 3.13755 3.12296 -0.01115 0.00046 -3.14041 3.14134 0.00047 3.13475 -0.00765 0.00840 -3.13400 -3.12976 0.00808 -0.00497 3.13286 -0.00580 3.13944 3.13662 -0.00132 -0.00084 3.13887 -3.13858 0.00113 -3.13820 -0.00016 -0.00007 3.13797 3.14153 0.00177 0.00340 -3.13636 0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00004 -0.00004 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00007 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 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-0.00019 -0.00023 -0.00030 -0.00030 -0.00035 0.00019 0.00025 0.00005 0.00011 -0.00010 -0.00010 -0.00008 -0.00007 0.00008 0.00012 0.00005 0.00010 0.00000 0.00006 -0.00006 0.00000 -0.00009 -0.00006 -0.00003 0.00000 0.00004 0.00004 0.00003 0.00003 -0.00002 -0.00005 -0.00008 -0.00011 0.00003 0.00003 0.00009 0.00009 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00004 -0.00004 0.00002 0.00005 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 -0.00005 -0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00005 -0.00011 -0.00010 -0.00016 0.00005 -0.00004 0.00010 0.00001 0.00000 0.00009 0.00007 0.00015 -0.00001 0.00010 0.00008 0.00019 0.00001 -0.00007 0.00009 0.00001 -0.00001 -0.00012 -0.00009 -0.00019 0.00006 0.00005 0.00000 -0.00004 0.00005 -0.00018 -0.00014 -0.00010 -0.00008 -0.00001 -0.00001 -0.00004 0.00012 -0.00001 0.00007 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00006 0.00022 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00005 -0.00002 0.00003 -0.00001 -0.00005 0.00007 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00013 0.00011 0.00010 -0.00009 -0.00003 0.00004 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00006 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00009 -0.00003 -0.00005 0.00001 0.00003 -0.00004 0.00005 -0.00009 0.00004 -0.00001 0.00003 -0.00002 0.00003 0.00006 -0.00009 -0.00002 0.00001 0.00001 0.00011 -0.00005 0.00004 0.00002 -0.00001 -0.00021 -0.00010 -0.00026 0.00002 0.00012 0.00026 0.00018 0.00022 0.00015 0.00008 0.00001 0.00017 0.00010 -0.00018 -0.00001 -0.00026 -0.00009 -0.00005 -0.00004 0.00003 0.00005 0.00006 0.00001 0.00013 0.00008 0.00032 0.00033 0.00030 0.00025 0.00026 0.00023 0.00025 0.00032 0.00009 0.00016 -0.00013 -0.00011 -0.00008 -0.00006 0.00009 0.00014 0.00004 0.00009 -0.00003 0.00007 -0.00010 0.00000 -0.00010 -0.00007 -0.00003 0.00000 0.00005 0.00005 0.00003 0.00003 -0.00003 -0.00008 -0.00013 -0.00018 0.00003 0.00002 0.00013 0.00012 0.00003 0.00008 0.00001 0.00006 0.00000 0.00001 -0.00004 -0.00004 0.00002 0.00005 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00010 -0.00011 0.00000 -0.00007 0.00010 0.00004 0.00002 0.00005 0.00004 0.00006 -0.00003 0.00006 0.00003 0.00012 -0.00003 -0.00005 0.00005 0.00003 0.00003 -0.00006 -0.00005 -0.00014 2.44009 2.44002 2.56723 2.59562 2.45201 2.83622 2.73394 2.80722 2.69088 2.75849 2.74382 2.70798 2.88062 2.77510 2.75415 2.71827 2.71387 2.68986 2.71299 2.73802 2.69652 2.60851 2.06761 2.08424 2.08821 2.07248 2.63493 2.06782 2.65302 2.06631 2.63196 2.06763 2.65089 2.07196 2.71055 2.07024 2.69133 2.07002 2.06982 2.07020 2.67915 2.68912 2.65874 2.06773 2.65267 2.06701 2.66819 2.67531 2.06481 2.06575 2.07504 1.95231 1.99816 2.16680 2.05826 2.05813 2.06697 2.14792 2.06829 2.08155 2.09443 2.10721 2.14128 2.05314 2.08876 2.05647 2.16756 2.05915 2.08526 2.11572 2.08220 2.14375 2.05152 2.08791 2.08119 2.08312 2.11887 2.11624 2.08325 2.08331 1.91222 1.85334 1.93106 1.92235 1.94851 1.89395 2.12649 2.06366 2.09303 2.11219 2.09275 2.07789 2.10355 2.05735 2.12228 2.10609 2.04507 2.13201 2.10486 2.07784 2.10048 2.10626 2.09185 2.08506 2.09956 2.09358 2.09004 2.09448 2.10057 2.08811 2.09308 2.09728 2.09283 2.00471 2.17506 2.10330 2.09928 2.06719 2.11671 2.08834 2.07568 2.11917 2.07354 2.07410 2.13554 2.06499 2.13111 2.08708 2.07490 2.12784 2.08045 0.01749 -3.12654 -0.01108 3.12796 3.11482 -1.99664 2.21087 0.15903 3.03470 -0.12275 -0.00316 -3.14148 3.13939 0.00107 -0.04913 3.09166 3.09103 -0.05136 0.01278 -3.12633 -3.12745 0.01663 3.13298 -0.03849 -0.01004 3.10168 0.05468 -3.08344 -3.08610 0.05897 1.52318 -2.72749 -0.62218 -1.61923 0.41328 2.51860 3.13285 -0.00696 -0.01111 3.13227 -0.02517 3.11902 3.11317 -0.02582 -3.12499 0.04559 0.02008 -3.09253 -0.00123 -3.13928 3.13862 0.00057 3.13965 -0.00071 -0.00016 -3.14052 -3.12566 0.01106 0.01347 -3.13300 0.00819 -3.12914 -3.13702 0.00883 -0.00046 3.14013 -3.13843 0.00216 -0.00244 3.13483 -3.11416 0.02311 -0.00165 -3.13610 3.11120 -0.02325 -0.00035 -3.14121 3.13996 -0.00090 0.00538 3.13941 -3.13109 0.00295 -0.00005 3.14082 -3.14063 0.00025 -0.01155 3.13754 3.12292 -0.01116 0.00046 -3.14041 3.14132 0.00044 3.13475 -0.00767 0.00830 -3.13412 -3.12976 0.00801 -0.00487 3.13291 -0.00578 3.13949 3.13666 -0.00126 -0.00087 3.13893 -3.13855 0.00125 -3.13822 -0.00021 -0.00002 3.13800 3.14156 0.00171 0.00336 -3.13650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000009 0.001025 0.000232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.309700e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 4 4 5 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 30 6 6 9 12 5 15 25 28 8 9 14 10 15 11 12 17 13 18 19 16 20 16 31 32 33 34 21 35 22 36 23 37 24 38 23 39 24 40 41 42 26 27 29 43 30 44 29 30 45 46 1.2912 1.2912 1.3585 1.3736 1.2975 1.501 1.4468 1.4856 1.424 1.4597 1.452 1.433 1.5243 1.4685 1.4574 1.4385 1.4361 1.4234 1.4357 1.4489 1.4269 1.3804 1.0941 1.1029 1.105 1.0967 1.3943 1.0942 1.4039 1.0934 1.3928 1.0941 1.4028 1.0964 1.4344 1.0955 1.4242 1.0954 1.0953 1.0955 1.4177 1.423 1.407 1.0942 1.4037 1.0938 1.4119 1.4157 1.0926 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 9 5 4 1 1 2 8 8 9 7 7 10 3 3 7 8 8 12 9 9 13 3 3 10 11 11 16 7 7 16 4 4 4 8 8 32 13 13 14 10 10 21 11 11 22 12 12 23 13 13 24 17 17 23 18 18 24 19 19 21 20 20 22 5 5 26 25 25 29 25 25 30 6 6 29 26 26 28 27 27 28 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 12 15 25 2 28 28 9 14 14 10 15 15 7 11 11 12 17 17 13 18 18 10 19 19 16 20 20 16 31 31 8 32 33 32 33 33 14 34 34 21 35 35 22 36 36 23 37 37 24 38 38 23 39 39 24 40 40 21 41 41 22 42 42 26 27 27 29 43 43 30 44 44 29 30 30 28 45 45 28 46 46 118.8897 111.8624 114.4736 124.1511 117.9276 117.9213 118.4287 123.0668 118.5044 119.2602 120.0026 120.7371 122.6876 117.6345 119.6777 117.8303 124.1875 117.9819 119.4764 121.223 119.3005 122.8283 117.5424 119.6292 119.2435 119.3546 121.4016 121.2513 119.3634 119.3634 109.5694 106.1821 110.6354 110.1477 111.6428 108.5133 121.8398 118.2379 119.9218 121.0188 119.9058 119.0551 120.5249 117.8778 121.5973 120.6691 117.1771 122.1532 120.5995 119.0516 120.3488 120.6791 119.8553 119.4644 120.2963 119.953 119.7508 120.0055 120.3531 119.64 119.9243 120.1651 119.9106 114.8567 124.624 120.513 120.2793 118.4397 121.2809 119.6502 118.9326 121.4168 118.8059 118.8352 122.3586 118.3133 122.1 119.5863 118.884 121.9159 119.2001 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 12 12 9 9 15 5 5 5 4 4 1 1 2 2 9 9 14 14 8 8 14 14 8 8 9 9 7 7 15 15 7 7 7 10 10 10 3 3 7 7 8 8 17 17 8 8 12 12 9 9 18 18 9 9 13 13 3 3 10 10 11 11 20 20 11 11 16 16 7 7 31 31 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 17 17 39 39 18 18 40 40 5 5 27 27 5 5 26 26 25 25 43 43 25 25 44 44 6 6 30 30 6 6 29 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 9 9 12 12 5 15 15 15 25 25 28 28 28 28 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 15 15 11 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 7 11 10 19 25 8 32 33 26 27 29 30 29 30 10 15 10 15 3 11 3 11 16 31 16 31 12 17 12 17 4 32 33 4 32 33 13 18 13 18 3 19 3 19 21 35 21 35 16 20 16 20 22 36 22 36 23 37 23 37 14 34 14 34 24 38 24 38 13 34 13 34 23 39 23 39 24 40 24 40 21 41 21 41 22 42 22 42 19 41 19 41 20 42 20 42 29 43 29 43 30 44 30 44 28 45 28 45 28 46 28 46 26 45 26 45 27 46 27 0.9958 -179.1344 -0.6372 179.2179 178.4666 -114.387 126.6795 9.1264 173.8744 -7.0398 -0.1955 -180.004 179.8612 0.0526 -2.8195 177.1384 177.0936 -2.9485 0.7423 -179.1249 -179.1748 0.9579 179.5095 -2.2029 -0.5774 177.7101 3.1294 -176.6686 -176.8281 3.3738 87.2531 -156.2929 -35.6654 -92.7896 23.6644 144.2919 179.4845 -0.4173 -0.6416 179.4566 -1.4348 178.7131 178.3761 -1.4761 -179.054 2.6039 1.1482 -177.1939 -0.0685 -179.8713 179.8353 0.0324 179.8941 -0.0368 -0.0079 -179.9388 -179.0898 0.6307 0.7701 -179.5094 0.471 -179.2822 -179.7303 0.5165 -0.028 179.915 -179.8264 0.1166 -0.1411 179.608 -178.4287 1.3204 -0.0947 -179.6857 178.2612 -1.3297 -0.0216 -179.9807 179.9067 -0.0524 0.3074 179.8756 -179.399 0.1693 -0.0013 179.957 -179.9435 0.0148 -0.66 179.7686 178.9325 -0.6388 0.0264 -179.9321 179.9856 0.0271 179.608 -0.4384 0.4812 -179.5651 -179.322 0.4627 -0.2848 179.4999 -0.3325 179.8766 179.7152 -0.0757 -0.0482 179.8439 -179.8274 0.0647 -179.8053 -0.0091 -0.0039 179.7924 179.9963 0.1012 0.195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2823999999997 AuxInfo=1/0/N:24,22,21,23,20,18,17,19,16,26,27,29,30,14,15,13,25,28,11,10,7,8,12,9,4,3,5,6,1,2/E:(10,11)(12,13)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.2,29.1,30.1/rA:46O1O1N2N2N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s2;;s7;s3s7;s8;s9;s3s10;s11;s7;s4s8;s13s14;s10;s11;s12;s13;s17;s18;s19s21;s20s22;s5;s25;s25;s6;s26s28;s27s28;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.199477 0.000000 10.950943 10.920251 0.000000 6.823187 6.822736 4.994325 0.000000 6.308048 6.307558 6.203938 1.248906 0.000000 1.254082 1.254233 10.355820 6.141040 5.608297 0.000000 9.717760 9.420121 2.393359 3.294924 4.375933 8.948921 0.000000 9.073007 9.059031 2.757625 2.457834 3.564074 8.424647 1.399074 0.000000 10.655058 10.380575 1.353064 4.525296 5.681917 9.927998 1.406799 2.411848 0.000000 9.441926 9.702458 2.401047 3.285985 4.390870 8.952449 2.430147 1.396733 2.785166 0.000000 11.471923 10.969458 2.411305 5.585101 6.681217 10.658390 2.421909 3.695457 1.412664 4.197725 0.000000 10.404876 10.622064 1.346749 4.506757 5.682043 9.923475 2.759951 2.392750 2.351910 1.401590 3.649669 0.000000 11.426285 10.676103 3.701790 5.684184 6.624765 10.497156 2.802497 4.201567 2.458631 5.057817 1.419002 4.810499 0.000000 9.668895 9.085219 3.673597 3.463635 4.296542 8.763057 1.400234 2.432301 2.440736 3.711576 2.796191 4.160103 2.415203 0.000000 8.259282 8.258491 4.262010 1.463430 2.246805 7.589814 2.513736 1.504387 3.796052 2.504986 4.935564 3.776805 5.122519 2.864742 0.000000 10.555144 9.750291 4.178415 4.758670 5.544165 9.577625 2.421828 3.702549 2.825432 4.851973 2.432828 5.001305 1.396178 1.389562 4.253837 0.000000 9.124210 9.683435 3.678267 3.476758 4.358612 8.791401 3.727548 2.450796 4.190682 1.406054 5.603340 2.437777 6.438098 4.883059 2.880989 6.125075 0.000000 12.538382 12.061750 2.861083 6.864457 8.005112 11.764629 3.731509 4.879094 2.467909 5.095292 1.411244 4.207760 2.421498 4.206459 6.225134 3.702323 6.462787 0.000000 10.996755 11.431954 2.374242 5.551585 6.681143 10.651596 4.152317 3.659302 3.622449 2.395894 4.785036 1.392378 6.055488 5.552481 4.900879 6.361743 2.770964 5.044420 0.000000 12.433930 11.513921 4.858033 6.998816 7.887514 11.455019 4.207315 5.606382 3.740026 6.430358 2.446940 6.068111 1.404819 3.700062 6.491741 2.429486 7.820887 2.778947 7.231962 0.000000 9.814315 10.581537 4.167393 4.777148 5.623773 9.624519 4.856926 3.715644 5.016249 2.427077 6.396872 2.820815 7.410811 6.118428 4.272525 7.278683 1.391614 7.027923 2.412019 8.747826 0.000000 13.454142 12.799925 4.257493 7.979403 9.068654 12.617503 4.872611 6.126296 3.748729 6.457741 2.451170 5.604222 2.802560 5.049480 7.385811 4.198695 7.838044 1.396580 6.412851 2.406155 8.424494 0.000000 10.732578 11.421715 3.659543 5.673771 6.667822 10.523372 5.024717 4.181911 4.787251 2.785504 6.052977 2.435568 7.245880 6.396578 5.110222 7.378291 2.401683 6.417962 1.397144 8.488746 1.388924 7.795540 0.000000 13.405783 12.545488 5.083039 8.037924 9.017358 12.474531 5.063377 6.430365 4.243534 7.028436 2.830878 6.400606 2.432975 4.848143 7.500086 3.706407 8.434174 2.412209 7.385928 1.392861 9.194409 1.388626 8.729419 0.000000 4.930604 4.930093 7.058508 2.171314 1.405064 4.203234 5.340195 4.626350 6.557148 5.350926 7.484912 6.555569 7.389463 5.212938 3.508987 6.334082 5.263424 8.764362 7.482540 8.579501 6.404292 9.779291 7.427893 9.697332 0.000000 4.117112 4.718094 7.659369 3.028592 2.418977 3.714384 6.257387 5.359312 7.371331 5.778710 8.409359 6.973183 8.478355 6.354038 4.335222 7.524121 5.395316 9.613351 7.688318 9.706385 6.319668 10.703094 7.413355 10.745222 1.391560 0.000000 4.718115 4.116158 7.610761 3.028289 2.419354 3.714088 5.735803 5.333580 6.927593 6.234832 7.637201 7.323828 7.325802 5.324818 4.334449 6.217934 6.376921 8.917873 8.356229 8.367134 7.558240 9.781576 8.469017 9.535633 1.391661 2.415953 0.000000 2.302496 2.302402 9.159673 4.755463 4.188365 1.419933 7.662625 7.090811 8.709016 7.667815 9.497680 8.705143 9.352396 7.488788 6.193067 8.387456 7.522505 10.660977 9.491894 10.383267 8.440665 11.566574 9.381983 11.439865 2.783302 2.416068 2.416017 0.000000 2.722832 3.567349 8.702687 4.258507 3.693954 2.437857 7.367600 6.571635 8.413841 6.964369 9.372343 8.065853 9.399201 7.406310 5.642441 8.470802 6.601328 10.529646 8.729050 10.552188 7.421632 11.561537 8.450593 11.572022 2.410417 1.395018 2.789750 1.394828 0.000000 3.567083 2.721938 8.659925 4.258241 3.694125 2.437476 6.930068 6.550629 8.027929 7.347208 8.686224 8.370824 8.374373 6.544708 5.641789 7.335184 7.425115 9.898774 9.322664 9.335108 8.501083 10.714137 9.390319 10.458533 2.410406 2.789710 1.394937 1.394781 2.415871 0.000000 9.112358 8.478966 4.584671 3.008286 3.578842 8.167993 2.197241 2.734634 3.445298 4.125737 3.878549 4.855204 3.366238 1.084432 2.552843 2.100429 5.083042 5.287611 6.228877 4.529042 6.416806 6.086677 6.903021 5.773577 4.517932 5.759530 4.576024 6.864732 6.822899 5.858289 0.000000 8.523016 8.743508 4.772590 2.110097 2.535712 7.966183 3.367705 2.161554 4.528162 2.678077 5.752642 4.044938 6.041166 3.839528 1.096248 5.217756 2.562572 6.978761 4.962768 7.417588 3.882640 8.192085 4.910210 8.382945 3.848905 4.443739 4.892769 6.563145 5.822570 6.172012 3.515735 0.000000 8.736104 8.527389 4.776949 2.115517 2.508473 7.963837 2.695197 2.163554 4.067871 3.359953 5.000517 4.509479 4.924248 2.559053 1.096320 3.870536 3.852240 6.360156 5.716349 6.219449 5.232159 7.400373 6.024667 7.340849 3.834209 4.869914 4.446246 6.558405 6.156056 5.826609 1.969834 1.686080 0.000000 10.694541 9.696401 5.265908 5.244643 5.840928 9.639678 3.399468 4.569573 3.913042 5.809591 3.427254 6.058734 2.165703 2.139330 4.856148 1.087834 7.019334 4.584687 7.429384 2.677477 8.231730 4.842154 8.408871 4.066186 6.553611 7.834157 6.246703 8.490851 8.716235 7.322586 2.385586 5.817992 4.296201 0.000000 8.515511 9.143855 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4.670739 3.150968 4.417542 9.026437 4.207964 2.799703 4.943182 2.199112 6.399690 3.480245 7.087928 5.251498 2.689109 6.561389 1.094244 7.354385 3.935944 8.510943 2.150243 8.713075 3.443635 9.229429 5.321310 6.645523 5.287430 7.673113 7.725519 6.583613 5.196688 2.010142 3.673302 7.392124 0.000000 12.716325 12.278288 2.466152 7.215834 7.749611 11.931232 4.162612 5.087531 2.711406 4.946538 2.162693 3.762900 3.446758 4.925421 6.559702 4.649307 6.217365 1.093444 4.299552 3.925441 6.521534 2.185227 5.692170 3.454656 8.619413 9.502874 8.866020 10.704283 10.524244 9.943847 6.006033 7.193407 6.836744 5.599091 7.136011 0.000000 13.089369 12.159663 2.582172 6.694208 7.750959 12.055330 4.836634 4.640165 3.938402 3.474499 4.848216 2.166367 6.241230 6.241413 6.015405 6.804752 3.935998 4.728095 1.094138 7.269153 3.457009 6.014596 2.181504 7.178200 8.630621 9.886457 8.512700 10.798125 10.915557 9.677399 7.022733 6.098712 6.747798 7.901281 5.029676 3.839934 0.000000 10.940847 11.402461 5.859712 7.455660 7.118804 10.639196 4.948753 6.357026 4.687356 7.305617 3.461003 7.036902 2.181238 4.104778 7.081593 2.728512 8.718238 3.928645 8.260426 1.096436 9.686731 3.445122 9.486418 2.173535 7.798443 7.923414 8.606358 9.531545 8.830819 9.444616 4.788894 8.093653 6.692591 2.482968 9.151543 5.021805 8.301502 0.000000 11.984291 10.868732 5.309592 5.493188 6.788115 10.862883 5.914511 4.692969 6.125115 3.457262 7.555243 3.937792 8.569589 7.209286 5.061946 8.381344 2.159918 8.141309 3.434022 9.928692 1.095527 9.544514 2.191680 10.362235 7.547112 8.929994 7.226588 9.626668 9.894753 8.378266 7.389529 4.420389 6.029040 9.339728 2.471240 7.598912 4.359394 10.737601 0.000000 13.718316 13.520057 4.889767 9.085239 9.347558 13.094349 5.963110 7.162442 4.686987 7.301989 3.446872 6.238498 3.935024 6.212555 8.508877 5.383810 8.644327 2.169464 6.818137 3.436702 9.033073 1.095409 8.210428 2.185537 10.116325 10.747347 10.480300 11.971545 11.674817 11.421863 7.283206 9.283301 8.574243 5.990552 9.497686 2.523809 6.283446 4.347155 10.115122 0.000000 13.397817 12.233099 4.564448 6.919428 8.167656 12.265147 6.175871 5.394211 5.776006 3.962637 6.982437 3.453575 8.263820 7.621013 6.350857 8.507401 3.442402 7.127854 2.163632 9.453314 2.193410 8.467922 1.095306 9.545890 8.968169 10.344580 8.649210 11.045210 11.320567 9.783645 8.135619 6.022785 7.256555 9.576102 4.335020 6.322258 2.528623 10.418086 2.514943 8.799242 0.000000 12.923966 13.125193 6.166762 9.176370 9.087543 12.519171 6.252845 7.649056 5.409284 8.229430 3.940830 7.521679 3.451480 5.902565 8.710794 4.675956 9.661236 3.442191 8.446837 2.170799 10.353605 2.187340 9.807188 1.095502 9.771652 10.080488 10.365935 11.459198 10.944136 11.202316 6.812253 9.642127 8.512144 4.822085 10.321836 4.359833 8.159241 2.507262 11.446874 2.514041 10.568422 0.000000 4.860761 5.784579 8.072684 3.855669 2.571046 4.675400 5.742802 5.724944 7.052172 6.973209 7.532308 8.039970 6.846983 4.847109 4.738942 5.490594 7.469766 8.902168 9.328080 7.736539 8.809915 9.579790 9.667460 9.058506 2.164447 1.094195 3.445342 3.426246 2.185288 3.930937 3.882440 5.442606 4.380349 5.203950 6.947984 9.520733 10.141819 7.520113 9.330883 10.649218 10.717795 9.809847 0.000000 5.789933 4.857498 6.461798 2.508507 2.784030 4.678005 5.123614 4.468573 6.103269 4.913767 7.096798 5.936917 7.214220 5.329961 3.945769 6.378565 4.913206 8.220387 6.784928 8.421815 5.891707 9.276411 6.771225 9.368765 2.174246 3.447643 1.093810 3.433038 3.943114 2.183493 4.928504 4.315672 4.649014 6.811247 4.459765 8.377407 7.652677 8.742170 6.230960 10.174763 7.643408 10.321903 4.330633 0.000000 2.426070 3.972123 9.970714 5.723298 4.606037 2.690300 7.846825 7.818896 9.022530 8.914966 9.423981 9.924576 8.731906 7.028269 6.924362 7.511424 9.292547 10.693234 11.115555 9.465983 10.525633 11.278492 11.388209 10.714548 3.453319 2.192543 3.941847 2.170455 1.092648 3.456139 6.203129 7.562428 6.778892 7.159467 8.740376 11.303199 11.901479 9.177086 10.951637 12.295190 12.375422 11.368895 2.555748 5.035450 0.000000 3.970006 2.422576 8.706967 4.908034 4.719738 2.688006 7.395766 6.942194 8.291396 7.405828 9.069239 8.302100 9.013088 7.360557 6.399523 8.174051 7.386099 10.121974 9.076520 10.024481 8.229886 11.011537 9.049726 10.968306 3.449341 3.929793 2.188148 2.170076 3.453215 1.093152 6.898135 6.789349 6.948622 8.392569 6.920351 10.347506 9.855782 10.193937 8.458772 11.876042 9.823727 11.804036 5.023695 2.551833 4.335352 0.000000 0.2043536 0.0763182 0.0613929 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= 308 308 308 308 308 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 22578 NPrTT= 118048 LenC2= 17501 LenP2D= 53617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 2.67D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 305 305 306 307 307 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1291.29530404180 -1290.87529735151 0.420006690294 -1288.10892254822 2.766374803290 -1291.56106813476 -3.452145586544 -1291.73551082029 -0.174442685530 -1291.75421770938 -0.018706889088 -1291.76784827321 -0.013630563824 -1291.77052113846 -0.002672865252 -1291.77240763885 -0.001886500394 -1291.77258442144 -0.000176782587 -1291.77260520994 -0.000020788499 -1291.77234512842 0.000260081513 -1291.77236925689 -0.000024128467 -1291.77235588275 0.000013374144 -1291.77237248654 -0.000016603791 -1291.77237334243 -0.000000855894 -1291.77237349180 -0.000000149368 -1291.77237350344 -0.000000011636 -1291.77237350439 -0.000000000958 -1291.77237350442 -0.000000000025 -1291.77237350458 -0.000000000158 -1291.77237350 21 1.287977417813e+03 -8.045144494371e+03 2.946846233929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 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. 1.63725010e+00 4.96846469e-01 -1.44345719e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027464660 0.040919655 0.018130437 -0.005399881 -0.051899770 0.003941346 0.029122391 -0.014208922 0.016144076 0.042544247 0.006107181 0.027728370 -0.028577654 -0.002893773 -0.029311237 0.000361925 0.000011595 -0.000315902 -0.023003965 0.015990670 -0.010843200 -0.017934741 -0.005393528 -0.016778030 -0.001144080 0.028337457 0.008436225 -0.023302965 -0.004302192 -0.017871597 0.027645615 -0.012740211 0.015535844 0.010390982 -0.007745525 0.004448042 0.014431007 -0.005183820 0.007991231 0.004246974 -0.047269638 -0.010592250 0.021963970 0.006623045 -0.013682159 -0.035212930 0.010975615 -0.021295686 -0.011530435 0.026280729 0.002853215 0.009973763 0.006267117 0.009137502 0.012917123 0.033636986 0.020633396 0.009059961 -0.012493802 0.002222171 -0.021569649 -0.002567343 -0.016255526 0.004642078 0.016142967 0.008840613 0.025693076 -0.003292355 0.016912099 -0.001297832 -0.019956068 -0.007747226 -0.014952846 -0.002954992 -0.002373241 -0.007652347 0.010229590 0.002573112 -0.002040683 -0.012747675 -0.001023429 0.018670716 0.006357788 -0.012729376 -0.002077705 0.018075523 0.000583741 0.006175194 -0.016446936 -0.004675303 -0.005486102 0.004800526 -0.002511886 -0.003436867 0.007971515 0.001532258 -0.000414346 -0.008244511 -0.001843426 0.000783456 -0.005696495 -0.001398854 -0.003852705 -0.005071998 -0.004537887 -0.004286641 0.006063709 -0.000952861 0.004070759 -0.003802481 0.001649037 -0.003859781 -0.003172485 -0.003802050 -0.004148150 0.005023667 -0.001268844 0.004816763 0.001111585 0.003840617 0.002461823 0.004773169 0.003344273 0.003543720 -0.005718399 0.000602398 0.002058412 0.004461367 -0.001348695 0.003789245 -0.002533968 -0.002405199 -0.005517305 -0.001258382 0.004352477 -0.005198929 -0.002566184 0.004131384 0.051899770 0.014502602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1291.82742361191 -1291.82746951253 -0.000045900624 -1291.82746947457 0.000000037963 -1291.82746978765 -0.000000313088 -1291.82746989871 -0.000000111052 -1291.82746995184 -0.000000053140 -1291.82746996179 -0.000000009950 -1291.82746996193 -0.000000000138 -1291.82746996201 -0.000000000078 -1291.82746996201 0.000000000004 -1291.82746996 10 1.285628729295e+03 -7.987221274581e+03 2.919529119718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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AuxInfo=1/0/N:24,22,21,23,20,18,17,19,16,26,27,29,30,14,15,13,25,28,11,10,7,8,12,9,4,3,5,6,1,2/E:(10,11)(12,13)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.2,29.1,30.1/rA:46O1O1N2N2N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s2;;s7;s3s7;s8;s9;s3s10;s11;s7;s4s8;s13s14;s10;s11;s12;s13;s17;s18;s19s21;s20s22;s5;s25;s25;s6;s26s28;s27s28;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000044299 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C24H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.2823999999997 0 1 AuxInfo=1/0/N:24,22,21,23,20,18,17,19,16,26,27,29,30,14,15,13,25,28,11,10,7,8,12,9,4,3,5,6,1,2/E:(10,11)(12,13)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.2,29.1,30.1/rA:46O1O1N2N2N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s2;;s7;s3s7;s8;s9;s3s10;s11;s7;s4s8;s13s14;s10;s11;s12;s13;s17;s18;s19s21;s20s22;s5;s25;s25;s6;s26s28;s27s28;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6892.inp" -scrdir="/scratch/" chk=000044299-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 000044299 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000249 0.000053 0.066817 0.025411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.805291e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2490.2359541639 332 784 332 102 102 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2823999999997 AuxInfo=1/0/N:24,22,21,23,20,18,17,19,16,26,27,29,30,14,15,13,25,28,11,10,7,8,12,9,4,3,5,6,1,2/E:(10,11)(12,13)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.2,29.1,30.1/rA:46O1O1N2N2N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s2;;s7;s3s7;s8;s9;s3s10;s11;s7;s4s8;s13s14;s10;s11;s12;s13;s17;s18;s19s21;s20s22;s5;s25;s25;s6;s26s28;s27s28;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281710 0.000000 11.410504 10.850352 0.000000 7.284543 6.963044 5.129191 0.000000 6.405318 6.447424 5.913183 1.297523 0.000000 1.291207 1.291180 10.524376 6.435877 5.719773 0.000000 9.565752 9.372691 2.473533 3.294899 3.751481 8.820204 0.000000 9.456105 9.087048 2.873437 2.471645 3.341356 8.612324 1.423995 0.000000 10.611180 10.290281 1.358521 4.589418 5.122031 9.830708 1.459735 2.477446 0.000000 10.349065 9.700818 2.486195 3.361762 4.473658 9.391430 2.464982 1.433025 2.820241 0.000000 11.036514 10.876648 2.419263 5.700650 5.987732 10.361314 2.531822 3.820734 1.468523 4.288686 0.000000 11.292509 10.578998 1.373566 4.632585 5.646021 10.325140 2.810666 2.475399 2.352722 1.457397 3.684489 0.000000 10.472490 10.594825 3.727013 5.779581 5.750696 9.944810 2.898023 4.321608 2.508884 5.155830 1.436118 4.860956 0.000000 8.933291 9.071038 3.766137 3.494031 3.420291 8.354245 1.451970 2.528283 2.502398 3.819544 2.879829 4.259205 2.472841 0.000000 8.671151 8.454777 4.396964 1.500960 2.320967 7.885643 2.553824 1.524298 3.882812 2.570972 5.084923 3.887938 5.272348 2.980927 0.000000 9.406846 9.691096 4.224439 4.790250 4.555906 8.936691 2.468443 3.782381 2.866585 4.932333 2.488934 5.058890 1.448905 1.380366 4.360864 0.000000 10.583521 9.759449 3.762172 3.633765 4.899594 9.554835 3.812936 2.537578 4.253812 1.438464 5.721176 2.482021 6.581928 5.060964 3.023660 6.268407 0.000000 12.192466 11.930655 2.836547 6.988597 7.349988 11.493240 3.841522 4.997006 2.519876 5.165558 1.423411 4.209734 2.467659 4.302893 6.368837 3.787672 6.539181 0.000000 12.333378 11.419262 2.402391 5.751524 6.868012 11.292417 4.246214 3.790693 3.649585 2.500786 4.819374 1.435655 6.115237 5.693828 5.070253 6.449073 2.842352 5.017715 0.000000 11.170082 11.421277 4.890582 7.118054 6.969503 10.744964 4.324947 5.748514 3.811921 6.547249 2.471380 6.129801 1.426937 3.774229 6.665533 2.507976 7.980187 2.832224 7.290240 0.000000 11.662152 10.644855 4.214589 4.957966 6.240420 10.569444 4.928422 3.800060 5.048512 2.465878 6.469113 2.842398 7.512016 6.275532 4.417132 7.392462 1.394348 7.047518 2.448537 8.857782 0.000000 12.775828 12.650191 4.240317 8.106961 8.314353 12.171323 4.986699 6.251226 3.804443 6.536461 2.455006 5.613580 2.839625 5.141370 7.539455 4.288402 7.925973 1.403916 6.387195 2.447333 8.451022 0.000000 12.505971 11.454551 3.683921 5.888062 7.120449 11.407908 5.108744 4.298938 4.808834 2.867473 6.091712 2.457805 7.314774 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2.523810 6.283446 4.347155 10.115122 0.000000 13.397817 12.233099 4.564448 6.919427 8.167655 12.265147 6.175870 5.394211 5.776006 3.962636 6.982436 3.453575 8.263820 7.621012 6.350857 8.507400 3.442402 7.127853 2.163632 9.453314 2.193410 8.467922 1.095305 9.545891 8.968169 10.344579 8.649209 11.045210 11.320566 9.783645 8.135618 6.022785 7.256555 9.576102 4.335021 6.322258 2.528623 10.418086 2.514942 8.799242 0.000000 12.923966 13.125193 6.166762 9.176370 9.087542 12.519170 6.252845 7.649056 5.409284 8.229430 3.940830 7.521679 3.451480 5.902566 8.710794 4.675957 9.661236 3.442192 8.446836 2.170800 10.353605 2.187340 9.807189 1.095501 9.771652 10.080487 10.365935 11.459198 10.944136 11.202316 6.812253 9.642128 8.512144 4.822085 10.321836 4.359834 8.159241 2.507263 11.446874 2.514041 10.568422 0.000000 4.860761 5.784579 8.072685 3.855670 2.571047 4.675399 5.742803 5.724944 7.052172 6.973209 7.532308 8.039970 6.846983 4.847109 4.738943 5.490594 7.469766 8.902168 9.328080 7.736539 8.809915 9.579791 9.667461 9.058507 2.164447 1.094195 3.445343 3.426245 2.185288 3.930937 3.882440 5.442607 4.380350 5.203950 6.947984 9.520733 10.141820 7.520113 9.330883 10.649218 10.717796 9.809847 0.000000 5.789933 4.857498 6.461798 2.508506 2.784030 4.678005 5.123614 4.468573 6.103268 4.913767 7.096798 5.936917 7.214220 5.329960 3.945769 6.378565 4.913207 8.220387 6.784928 8.421814 5.891706 9.276411 6.771225 9.368765 2.174246 3.447643 1.093809 3.433038 3.943114 2.183494 4.928504 4.315672 4.649014 6.811247 4.459765 8.377406 7.652678 8.742170 6.230960 10.174763 7.643408 10.321903 4.330633 0.000000 2.426070 3.972122 9.970714 5.723298 4.606037 2.690300 7.846825 7.818896 9.022530 8.914966 9.423982 9.924577 8.731906 7.028269 6.924362 7.511425 9.292547 10.693234 11.115555 9.465983 10.525632 11.278492 11.388209 10.714548 3.453319 2.192543 3.941847 2.170454 1.092648 3.456138 6.203130 7.562428 6.778893 7.159467 8.740376 11.303199 11.901479 9.177086 10.951637 12.295190 12.375422 11.368895 2.555747 5.035449 0.000000 3.970006 2.422576 8.706967 4.908034 4.719738 2.688006 7.395766 6.942193 8.291396 7.405827 9.069239 8.302101 9.013088 7.360556 6.399523 8.174051 7.386100 10.121974 9.076520 10.024480 8.229886 11.011538 9.049726 10.968307 3.449342 3.929794 2.188149 2.170076 3.453215 1.093153 6.898135 6.789349 6.948622 8.392569 6.920351 10.347505 9.855782 10.193937 8.458772 11.876042 9.823727 11.804036 5.023695 2.551833 4.335352 0.000000 C24H16N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2823999999997 AuxInfo=1/0/N:24,22,21,23,20,18,17,19,16,26,27,29,30,14,15,13,25,28,11,10,7,8,12,9,4,3,5,6,1,2/E:(10,11)(12,13)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.2,29.1,30.1/rA:46O1O1N2N2N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s2;;s7;s3s7;s8;s9;s3s10;s11;s7;s4s8;s13s14;s10;s11;s12;s13;s17;s18;s19s21;s20s22;s5;s25;s25;s6;s26s28;s27s28;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2043536 0.0763182 0.0613929 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= 22578 NPrTT= 118048 LenC2= 17501 LenP2D= 53617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 2.67D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 306 306 307 307 307 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1291.35728156740 -1290.65756638571 0.699715181692 -1279.84707232649 10.810494059225 -1291.29017659791 -11.443104271424 -1291.12534752918 0.164829068729 -1291.76938230066 -0.644034771474 -1291.80932181102 -0.039939510359 -1291.82209126571 -0.012769454690 -1291.82676375137 -0.004672485664 -1291.82707476735 -0.000311015975 -1291.82714591045 -0.000071143100 -1291.82728131927 -0.000135408819 -1291.82731532968 -0.000034010410 -1291.82733438289 -0.000019053216 -1291.82733924604 -0.000004863145 -1291.82743785404 -0.000098608006 -1291.82745710182 -0.000019247776 -1291.82745250417 0.000004597644 -1291.82745766317 -0.000005158998 -1291.82745784102 -0.000000177848 -1291.82745786719 -0.000000026170 -1291.82745786907 -0.000000001877 -1291.82745786933 -0.000000000264 -1291.82745786932 0.000000000014 -1291.82745786933 -0.000000000009 -1291.82745787 25 1.285628780308e+03 -7.987221561948e+03 2.919529369606e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353842 IEndB= 353842 NGot= 939524096 MDV= 939297451 LenX= 939297451 LenY= 939186786 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 1.68D+03 1.96D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 6.52D+02 5.91D+00. 138 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 2.76D+00 1.11D-01. 138 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 2.38D-03 3.77D-03. 125 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 5.66D-07 6.31D-05. 28 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 5.61D-11 8.10D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 9.48D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 708 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 366.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 458.623 -6.031 434.957 32.648 -24.850 205.461 819.542 -44.6161001 .213 119.511 -101.911 466.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8782.100S 2017-05-11T11:18:46.000+02:00 -18.80807 -18.80795 -14.21868 -14.07212 -14.07079 -14.00352 -9.98953 -9.97434 -9.95575 -9.95230 -9.95121 -9.95073 -9.94863 -9.94737 -9.94671 -9.94481 -9.93687 -9.93626 -9.92645 -9.92314 -9.92255 -9.92198 -9.92114 -9.92060 -9.91710 -9.91552 -9.91519 -9.91454 -9.91309 -9.90771 -1.11721 -0.97276 -0.96203 -0.87859 -0.83215 -0.80066 -0.79035 -0.77619 -0.76235 -0.73841 -0.72075 -0.70877 -0.70754 -0.68965 -0.67309 -0.66348 -0.65094 -0.60519 -0.59607 -0.58798 -0.58148 -0.56331 -0.54916 -0.54208 -0.52610 -0.51454 -0.50354 -0.49351 -0.47630 -0.47368 -0.46945 -0.46429 -0.46082 -0.44288 -0.43529 -0.43037 -0.43020 -0.42278 -0.41772 -0.41581 -0.40369 -0.39823 -0.39331 -0.39094 -0.38547 -0.38156 -0.37761 -0.37221 -0.37114 -0.35148 -0.35057 -0.34323 -0.33911 -0.33401 -0.32430 -0.31986 -0.31469 -0.30878 -0.30189 -0.30060 -0.27766 -0.27396 -0.26749 -0.26416 -0.26180 -0.25435 -0.24579 -0.23740 -0.21407 -0.21322 -0.21004 -0.19891 -0.15502 -0.12193 -0.10691 -0.07766 -0.07568 -0.04959 -0.03767 -0.03669 -0.02099 0.00367 0.04720 0.04875 0.07294 0.07724 0.08728 0.09516 0.09845 0.10064 0.10331 0.11191 0.11876 0.12068 0.12586 0.12755 0.12987 0.13085 0.13228 0.13472 0.14003 0.14322 0.15260 0.15637 0.16070 0.16263 0.17181 0.17848 0.18635 0.19316 0.19793 0.20070 0.20881 0.21097 0.21554 0.21932 0.22186 0.22593 0.23635 0.24157 0.24383 0.24542 0.24915 0.25275 0.26069 0.26584 0.26683 0.27531 0.28225 0.28833 0.29446 0.29798 0.29918 0.30157 0.30311 0.30685 0.30825 0.31389 0.31665 0.32745 0.33151 0.33329 0.33393 0.33585 0.33925 0.34731 0.35133 0.35598 0.35737 0.35951 0.36147 0.36503 0.36891 0.36993 0.37324 0.37622 0.37688 0.38002 0.38654 0.38965 0.39072 0.39422 0.39744 0.40291 0.40621 0.41008 0.41132 0.41622 0.42068 0.42441 0.42661 0.43053 0.43688 0.45501 0.45939 0.46482 0.47151 0.47460 0.48390 0.48865 0.50421 0.51015 0.51982 0.52154 0.52843 0.53279 0.53719 0.55093 0.55515 0.56759 0.57341 0.57938 0.58467 0.58967 0.59695 0.60524 0.60747 0.61663 0.61859 0.62274 0.63058 0.63893 0.64790 0.64982 0.65939 0.66598 0.67311 0.67817 0.69214 0.69725 0.70066 0.72169 0.72406 0.73037 0.73159 0.76143 0.77677 0.80420 0.81200 0.82568 0.84044 0.85533 0.86032 0.86367 0.87712 0.88856 0.90172 0.91971 0.92224 0.93415 0.93764 0.94881 0.95842 0.97108 0.98096 0.98420 0.99211 1.00963 1.01450 1.02085 1.02381 1.03136 1.04135 1.07553 1.10589 1.12248 1.13050 1.14341 1.15298 1.16944 1.18534 1.19629 1.21242 1.22904 1.23404 1.25017 1.25291 1.28142 1.29896 1.30055 1.32197 1.33796 1.36399 1.41508 1.44446 1.46000 1.48368 1.48645 1.49967 1.53195 1.54097 1.73610 22.22578 22.25419 22.42503 22.47297 22.50542 22.52091 22.53649 22.55986 22.57382 22.58029 22.58784 22.60572 22.61468 22.65695 22.67286 22.67424 22.68350 22.68755 22.73299 22.74578 22.75890 22.77245 22.78561 22.81117 31.33076 31.39614 31.53961 31.57561 41.43967 41.54673 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.204038 -0.202541 -0.035792 -0.037463 -0.085736 0.024393 0.270677 0.305367 -0.246146 0.261252 0.249478 -0.076208 0.433262 -0.409551 -0.654347 -0.511268 -0.364961 -0.382721 -0.326576 -0.433476 -0.265500 -0.238959 -0.232975 -0.240357 0.175566 -0.316559 -0.249998 0.385756 -0.337661 -0.333842 0.260875 0.245723 0.246378 0.236507 0.233047 0.288031 0.266540 0.242900 0.230153 0.231994 0.235027 0.230599 0.264525 0.287746 0.291399 0.289478 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 N N N N C C C C C C C C C C C C C C C C C C C C C C C C -0.204038 -0.202541 -0.035792 -0.037463 -0.085736 0.024393 0.270677 0.305367 -0.246146 0.261252 0.249478 -0.076208 0.433262 -0.148676 -0.162245 -0.274761 -0.131914 -0.094690 -0.060035 -0.190576 -0.035347 -0.006964 0.002052 -0.009757 0.175566 -0.052034 0.037748 0.385756 -0.046262 -0.044364 0.00000 -1.40971991e+00 4.16254893e-01 1.05805703e+00 4.58623074e+02 -6.03117414e+00 4.34956591e+02 3.26481762e+01 -2.48495171e+01 2.05460506e+02 -4.3949 -1.3548 0.0005 0.0009 0.0010 5.0608 12.7615 18.6133 20.0903 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2794 18.5939 20.0661 53.7784 63.6899 65.2199 66.1744 95.0935 104.6573 155.0064 158.8634 172.7621 190.4865 211.2118 227.5509 272.6733 292.4440 308.9537 329.0031 334.7419 350.4838 376.3814 411.5190 416.5519 426.2696 436.5368 454.3415 487.7828 505.2580 510.5339 516.7761 520.7006 527.8198 546.0177 564.3600 581.5475 585.8093 621.1966 635.5179 647.9488 663.2075 670.9227 682.9996 708.3723 746.6902 751.8398 765.3144 768.6536 772.9573 782.3235 783.9341 825.5686 832.4760 846.8988 855.1605 856.2923 877.0473 883.6442 886.3737 902.4604 924.3873 951.3518 965.0003 973.4980 989.8989 996.1381 996.3704 998.2623 1008.2991 1009.0197 1018.0294 1027.4615 1053.3952 1062.0713 1089.4197 1102.0058 1102.6641 1142.0956 1146.6498 1154.3842 1168.7428 1177.7012 1180.8913 1204.0182 1216.5652 1233.1591 1239.1863 1245.0095 1266.8706 1283.9992 1310.3335 1316.0827 1327.6142 1336.8747 1364.4032 1371.4136 1398.1989 1404.1083 1407.8452 1416.9620 1421.5099 1429.6158 1446.0426 1450.0390 1464.2308 1472.6528 1489.4024 1496.2924 1535.8584 1553.9210 1558.8650 1590.1287 1603.6908 1607.3497 1615.8798 1629.7938 3009.6066 3074.3338 3123.6615 3125.7681 3132.2564 3138.0123 3145.0055 3155.3997 3157.3456 3159.4822 3165.2852 3167.2750 3172.7619 3173.4376 3186.3481 3190.7347 7.0097 5.6131 6.7615 7.0228 6.3955 5.0180 6.3746 6.3833 5.0822 5.3573 4.7728 8.7227 5.6743 6.8405 8.0686 5.1646 5.0786 5.6693 5.2673 6.3812 6.7904 5.5948 3.0207 3.4941 3.4126 3.4442 5.2198 5.5193 4.4928 3.8651 5.0192 5.1726 3.8036 4.1120 5.1079 6.8897 3.5615 7.0801 6.4708 6.4573 5.0992 5.5659 5.3846 3.3530 5.0758 5.4081 1.7378 1.9220 2.0616 3.2848 3.4552 2.0978 5.1567 2.0942 1.2492 4.8083 1.8995 1.7113 5.3162 1.6537 3.7244 5.8955 1.3793 1.3534 1.3763 1.3323 1.3547 2.7917 1.3474 1.3639 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