Gaussian 09 GINC-KIMIK2064 CBGUSER 000080745 EM64L-G09RevD.01 11-Jun-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 332.22499999999974 0 1 AuxInfo=1/0/N:26,24,25,22,23,19,17,20,18,21,15,13,16,14,9,7,10,8,12,11,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:40O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s1s7s10;s2s8s9;s5s7;s3s8;s6s9;s4s10;s13;s14s17;s15;s16s19;s5;s21;s21;s22;s23;s24s25;s17;s18;s5;s19;s20;s6;s6;s3;s22;s23;s4;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16927.inp" -scrdir="/scratch/" chk=000080745.chk nprocshared=4 mem=3GB #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 000080745 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 13 14 15 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 11 12 14 34 16 37 13 21 29 15 32 33 8 11 13 12 14 10 12 15 11 16 17 18 19 20 18 27 28 20 30 31 22 23 24 35 25 36 26 38 26 39 40 1.2241 1.2242 1.3635 0.9685 1.3635 0.9685 1.4139 1.406 1.0155 1.414 1.0098 1.0117 1.3965 1.4771 1.4002 1.4771 1.4001 1.3965 1.4773 1.4 1.4772 1.4001 1.3951 1.3951 1.3952 1.3953 1.3934 1.0866 1.0869 1.3934 1.0874 1.0868 1.3972 1.3971 1.3949 1.0871 1.3948 1.0867 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 16 13 13 21 15 15 32 8 8 11 7 7 12 10 10 12 9 9 11 1 1 7 2 2 8 5 5 7 3 3 8 6 6 9 4 4 10 13 13 18 14 14 17 15 15 20 16 16 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 4 5 5 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 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 34 37 21 29 29 32 33 33 11 13 13 12 14 14 12 15 15 11 16 16 7 10 10 8 9 9 7 17 17 8 18 18 9 19 19 10 20 20 18 27 27 17 28 28 20 30 30 19 31 31 22 23 23 24 35 35 25 36 36 26 38 38 26 39 39 25 40 40 110.8629 110.8529 132.5277 113.6844 113.7153 120.8622 119.8826 119.2552 120.4844 119.9119 119.6037 120.4765 119.9182 119.6053 120.4704 119.9225 119.6071 120.484 119.9104 119.6056 121.0582 119.9029 119.0389 119.8984 121.0559 119.0458 123.3481 116.6715 119.9804 123.1018 116.9208 119.9774 123.3479 116.673 119.979 123.1089 116.9105 119.9806 120.1054 122.1017 117.7636 120.1068 120.3848 119.5071 120.108 120.9207 118.9713 120.0995 120.4147 119.4858 120.1492 120.1768 119.674 120.1621 120.5725 119.2654 120.1608 121.5738 118.2454 120.0052 120.0015 119.9934 120.0063 120.0205 119.9722 119.9917 120.0094 119.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 37 37 21 21 29 29 13 13 29 29 32 32 33 33 11 11 13 13 8 8 13 13 8 8 11 11 7 7 14 14 7 7 12 12 12 12 15 15 10 10 15 15 10 10 12 12 9 9 16 16 9 9 11 11 5 5 7 7 3 3 8 8 6 6 9 9 4 4 10 10 13 13 27 27 15 15 30 30 5 5 23 23 5 5 22 22 21 21 35 35 21 21 36 36 22 22 38 38 23 23 39 39 3 3 4 4 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 14 14 16 16 13 13 13 13 21 21 21 21 15 15 15 15 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 18 10 20 7 17 7 17 22 23 22 23 9 19 9 19 12 14 12 14 1 10 1 10 5 17 5 17 2 9 2 9 3 18 3 18 11 16 11 16 2 8 2 8 6 19 6 19 1 7 1 7 4 20 4 20 18 27 18 27 17 28 17 28 20 30 20 30 19 31 19 31 14 28 14 28 16 31 16 31 24 35 24 35 25 36 25 36 26 38 26 38 26 39 26 39 25 40 25 40 24 40 24 40 -0.107 179.8769 -0.1719 179.8365 -149.9441 30.045 33.413 -146.598 -150.0421 29.9098 26.6001 -153.448 0.0774 -179.9512 179.9608 -0.0678 0.0338 -179.9797 -179.9619 0.0245 -179.9256 -0.0196 0.0701 179.9761 179.9623 -0.0264 -0.0335 179.9778 179.9861 -0.0254 -0.0003 179.9881 179.9778 -0.0057 -0.0357 179.9808 0.0116 179.9833 -179.9848 -0.0132 179.9905 0.0023 -0.013 179.9987 179.9758 0.0053 -0.0207 -179.9912 179.9035 -0.0036 -0.0682 -179.9754 -179.981 0.0104 -0.0091 179.9823 -179.98 2.031 0.0094 -177.9795 -179.9958 -0.4148 -0.0113 179.5697 -179.967 0.0228 0.0054 179.9952 179.9922 -0.0103 0.0003 179.9979 0.0094 -179.5753 178.0843 -1.5004 -0.0083 179.9942 -179.9982 0.0043 179.9489 0.0129 -0.0033 -179.9392 -179.946 1.7058 0.0061 -178.3421 -0.0023 179.9967 179.9345 -0.0665 -0.0034 -179.627 178.3991 -1.2244 0.005 179.9097 -179.994 -0.0892 -0.0021 -179.9069 179.6216 -0.2832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 240 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 14170 LenP2D= 44786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.02D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00677 0.01135 0.01232 0.01465 0.01507 0.01626 0.01641 0.01655 0.01734 0.01791 0.01857 0.01887 0.01903 0.01937 0.02023 0.02057 0.02079 0.02124 0.02137 0.02137 0.02143 0.02149 0.02153 0.02154 0.02156 0.02157 0.02157 0.02158 0.02160 0.02164 0.02166 0.02181 0.02389 0.04015 0.05666 0.10357 0.12337 0.14423 0.15455 0.15715 0.15983 0.15993 0.15999 0.15999 0.16000 0.16002 0.16014 0.16018 0.16081 0.16227 0.19499 0.21505 0.21796 0.21957 0.22045 0.22537 0.22683 0.23349 0.24143 0.24496 0.24668 0.24833 0.24986 0.25000 0.25137 0.25687 0.25934 0.27418 0.28920 0.31422 0.33654 0.34095 0.34585 0.35059 0.35126 0.35176 0.35198 0.35204 0.35245 0.35269 0.35300 0.35346 0.36562 0.39621 0.40745 0.40997 0.41879 0.42140 0.42682 0.43769 0.44138 0.44613 0.45195 0.45259 0.45536 0.45660 0.45687 0.45925 0.46067 0.46132 0.46348 0.46374 0.46499 0.46573 0.47199 0.49917 0.50646 0.52323 0.53636 0.59220 0.66892 0.74220 0.90853 1.10249 RFO step: Lambda=-3.58541991D-07. 1 2 0.00107472 0.00000058 0.00000034 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 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 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 2.52103 2.51463 2.58798 1.99590 2.59098 1.98921 2.62035 2.68182 1.98172 2.59850 1.95449 1.92293 2.72594 2.74178 2.72990 2.76162 2.70229 2.72502 2.73745 2.71997 2.75549 2.70306 2.71787 2.69663 2.71899 2.69864 2.63105 2.06440 2.06701 2.63128 2.07176 2.06694 2.68881 2.68880 2.66327 2.07096 2.66614 2.06765 2.67411 2.07025 2.67269 2.07065 2.06912 1.84171 1.84325 2.25374 1.95561 2.07130 2.03348 2.10693 2.14275 2.06909 2.08901 2.12507 2.11871 2.09552 2.06895 2.07651 2.08749 2.11917 2.11401 2.09562 2.07355 2.11497 2.07117 2.09703 2.07472 2.11791 2.09055 2.08236 2.13310 2.06666 2.13047 2.06811 2.08443 2.11333 2.09785 2.07201 2.13129 2.06503 2.08687 2.11991 2.07965 2.08283 2.10917 2.05890 2.11503 2.11951 2.07275 2.09092 2.10485 2.05859 2.11975 2.05197 2.15096 2.07820 2.10154 2.08032 2.10126 2.09484 2.09769 2.08942 2.10218 2.08529 2.09569 2.10797 2.08089 2.09415 2.08132 2.10101 2.10079 0.00242 3.12412 -0.00763 3.13479 -2.95947 0.23255 0.10348 -2.98768 -2.60873 0.60239 0.61595 -2.45611 0.00368 -3.13737 3.13833 -0.00272 0.02940 -3.11486 -3.11762 0.02130 3.10137 -0.03384 -0.03468 3.11330 3.13387 -0.05623 -0.01333 3.07976 3.13139 -0.00750 -0.00757 3.13672 -3.13557 0.02610 0.00343 -3.11809 0.00540 -3.13132 3.14090 0.00418 3.13425 -0.01012 -0.00113 3.13769 -3.13939 0.00168 -0.00404 3.13702 -3.11843 0.01693 0.01835 -3.12947 3.13514 -0.00730 -0.00169 3.13906 3.13695 0.03869 0.04535 -3.05290 3.12276 -0.03307 -0.03819 3.08917 3.13652 -0.00313 -0.00454 3.13899 -3.13788 0.00301 0.00452 -3.13777 0.00195 -3.12494 3.10013 -0.02676 0.00145 -3.13942 3.14108 0.00021 -3.09194 0.06197 -0.01687 3.13703 3.09659 0.00850 0.02552 -3.06257 -0.00459 -3.13883 3.12454 -0.00970 -0.01293 -3.13387 3.07541 -0.04553 0.01738 -3.13609 -3.13161 -0.00189 -0.00862 -3.13834 3.11217 -0.01755 -0.00003 0.00009 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00003 0.00008 -0.00011 0.00003 0.00001 -0.00001 -0.00014 -0.00014 -0.00003 0.00000 0.00005 0.00006 0.00004 -0.00002 -0.00002 0.00005 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00003 0.00006 -0.00001 -0.00005 -0.00003 -0.00001 0.00004 0.00006 0.00006 -0.00011 -0.00003 -0.00001 0.00004 -0.00005 -0.00006 0.00011 0.00000 0.00004 -0.00004 -0.00006 0.00005 0.00001 -0.00010 0.00009 0.00001 -0.00014 0.00015 -0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00007 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00003 0.00004 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 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0.00017 -0.00005 0.00003 0.00002 -0.00007 0.00002 0.00005 -0.00021 0.00015 0.00006 -0.00002 -0.00003 0.00005 0.00000 -0.00006 0.00005 -0.00005 -0.00009 0.00014 -0.00006 -0.00001 0.00007 -0.00004 -0.00010 0.00015 -0.00003 -0.00009 0.00012 -0.00006 -0.00008 0.00014 -0.00006 -0.00008 0.00013 0.00009 -0.00022 0.00013 -0.00007 0.00003 0.00004 -0.00004 -0.00013 0.00018 -0.00002 -0.00001 0.00004 -0.00005 0.00009 -0.00004 0.00006 0.00004 -0.00009 -0.00022 -0.00024 0.00053 0.00045 0.00042 0.00035 -0.00044 -0.00050 0.00156 0.00150 0.00247 0.00241 -0.00066 -0.00083 -0.00009 -0.00026 -0.00040 -0.00031 -0.00036 -0.00027 0.00055 0.00006 0.00051 0.00002 0.00019 0.00025 0.00023 0.00029 -0.00014 0.00058 -0.00022 0.00049 0.00013 0.00016 0.00022 0.00024 0.00008 -0.00004 0.00002 -0.00010 0.00032 -0.00041 0.00039 -0.00035 -0.00021 -0.00005 -0.00028 -0.00011 -0.00039 0.00009 -0.00026 0.00022 0.00015 0.00023 0.00002 0.00011 -0.00006 -0.00025 -0.00012 -0.00030 0.00000 -0.00003 -0.00002 -0.00005 0.00023 0.00003 0.00007 -0.00013 -0.00013 0.00005 -0.00021 -0.00003 0.00001 0.00004 0.00018 0.00022 0.00006 -0.00012 0.00026 0.00008 0.00014 0.00009 0.00019 0.00013 -0.00005 -0.00022 -0.00011 -0.00028 -0.00018 -0.00011 -0.00013 -0.00006 0.00003 0.00003 0.00020 0.00019 0.00010 0.00003 0.00003 -0.00003 -0.00002 0.00004 -0.00002 0.00004 0.00000 0.00010 0.00000 0.00009 -0.00001 0.00014 -0.00005 0.00007 0.00012 -0.00023 0.00004 0.00001 -0.00002 -0.00027 -0.00015 -0.00009 0.00001 0.00005 0.00008 0.00003 -0.00007 -0.00002 0.00007 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00005 0.00000 0.00007 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00003 -0.00006 -0.00007 -0.00008 0.00009 -0.00001 -0.00018 0.00001 0.00017 0.00008 0.00007 -0.00015 -0.00009 -0.00002 0.00011 -0.00010 -0.00016 0.00026 -0.00002 0.00008 -0.00007 -0.00011 0.00007 0.00004 -0.00028 0.00020 0.00007 -0.00019 0.00020 -0.00001 0.00002 -0.00001 0.00000 0.00006 -0.00016 0.00010 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00005 0.00006 0.00000 -0.00003 0.00003 -0.00004 -0.00003 0.00007 0.00000 -0.00006 0.00005 -0.00003 -0.00001 0.00003 -0.00002 -0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00003 0.00006 -0.00003 0.00003 0.00002 -0.00005 -0.00023 -0.00026 0.00058 0.00054 0.00031 0.00023 0.00024 0.00016 0.00103 0.00106 0.00110 0.00113 -0.00085 -0.00103 -0.00002 -0.00019 -0.00040 -0.00017 -0.00046 -0.00023 0.00051 -0.00020 0.00057 -0.00014 0.00023 0.00031 0.00017 0.00025 -0.00009 0.00079 -0.00032 0.00056 -0.00001 0.00002 0.00021 0.00024 -0.00004 -0.00007 -0.00010 -0.00013 0.00035 -0.00055 0.00042 -0.00049 -0.00027 -0.00009 -0.00033 -0.00016 -0.00027 0.00042 -0.00024 0.00045 0.00027 0.00030 0.00024 0.00027 -0.00011 -0.00029 -0.00018 -0.00036 0.00015 0.00021 0.00012 0.00018 0.00032 0.00011 0.00014 -0.00006 -0.00022 -0.00005 -0.00026 -0.00008 -0.00003 -0.00010 0.00014 0.00008 0.00003 -0.00014 0.00024 0.00006 0.00013 0.00002 0.00009 -0.00002 -0.00007 -0.00009 -0.00003 -0.00005 -0.00013 -0.00006 -0.00002 0.00005 0.00002 0.00002 0.00003 0.00003 0.00011 0.00004 0.00004 -0.00003 -0.00005 0.00002 -0.00005 0.00002 2.52103 2.51472 2.58798 1.99600 2.59097 1.98935 2.62030 2.68189 1.98185 2.59828 1.95453 1.92295 2.72592 2.74152 2.72974 2.76153 2.70229 2.72507 2.73752 2.71999 2.75543 2.70304 2.71794 2.69667 2.71898 2.69863 2.63106 2.06440 2.06704 2.63125 2.07176 2.06696 2.68876 2.68880 2.66334 2.07095 2.66617 2.06765 2.67411 2.07026 2.67272 2.07066 2.06915 1.84165 1.84318 2.25366 1.95570 2.07128 2.03330 2.10694 2.14292 2.06917 2.08908 2.12492 2.11862 2.09550 2.06906 2.07641 2.08733 2.11943 2.11399 2.09570 2.07348 2.11486 2.07124 2.09707 2.07444 2.11811 2.09063 2.08217 2.13330 2.06665 2.13049 2.06810 2.08443 2.11339 2.09769 2.07211 2.13127 2.06503 2.08688 2.11990 2.07962 2.08287 2.10915 2.05885 2.11509 2.11951 2.07272 2.09095 2.10481 2.05855 2.11982 2.05197 2.15091 2.07826 2.10152 2.08031 2.10129 2.09482 2.09766 2.08947 2.10217 2.08529 2.09570 2.10794 2.08094 2.09412 2.08135 2.10104 2.10074 0.00219 3.12386 -0.00706 3.13533 -2.95916 0.23279 0.10372 -2.98752 -2.60771 0.60345 0.61705 -2.45498 0.00283 -3.13841 3.13832 -0.00291 0.02900 -3.11504 -3.11808 0.02107 3.10188 -0.03404 -0.03411 3.11316 3.13410 -0.05592 -0.01316 3.08001 3.13130 -0.00671 -0.00789 3.13729 -3.13558 0.02612 0.00364 -3.11785 0.00536 -3.13139 3.14080 0.00405 3.13460 -0.01067 -0.00072 3.13720 -3.13965 0.00158 -0.00437 3.13686 -3.11870 0.01735 0.01811 -3.12903 3.13541 -0.00700 -0.00145 3.13933 3.13684 0.03841 0.04517 -3.05326 3.12290 -0.03287 -0.03807 3.08934 3.13684 -0.00301 -0.00440 3.13893 -3.13811 0.00296 0.00426 -3.13786 0.00192 -3.12504 3.10027 -0.02668 0.00148 -3.13956 3.14132 0.00027 -3.09181 0.06199 -0.01678 3.13702 3.09652 0.00841 0.02548 -3.06263 -0.00472 -3.13889 3.12452 -0.00965 -0.01292 -3.13385 3.07544 -0.04549 0.01749 -3.13605 -3.13157 -0.00193 -0.00867 -3.13832 3.11211 -0.01753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000033 0.004606 0.001075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.461866e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 13 14 15 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 11 12 14 34 16 37 13 21 29 15 32 33 8 11 13 12 14 10 12 15 11 16 17 18 19 20 18 27 28 20 30 31 22 23 24 35 25 36 26 38 26 39 40 1.3341 1.3307 1.3695 1.0562 1.3711 1.0526 1.3866 1.4192 1.0487 1.3751 1.0343 1.0176 1.4425 1.4509 1.4446 1.4614 1.43 1.442 1.4486 1.4393 1.4581 1.4304 1.4382 1.427 1.4388 1.4281 1.3923 1.0924 1.0938 1.3924 1.0963 1.0938 1.4229 1.4229 1.4093 1.0959 1.4109 1.0942 1.4151 1.0955 1.4143 1.0957 1.0949 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 14 16 13 13 21 15 15 32 8 8 11 7 7 12 10 10 12 9 9 11 1 1 7 2 2 8 5 5 7 3 3 8 6 6 9 4 4 10 13 13 18 14 14 17 15 15 20 16 16 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 4 5 5 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 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 34 37 21 29 29 32 33 33 11 13 13 12 14 14 12 15 15 11 16 16 7 10 10 8 9 9 7 17 17 8 18 18 9 19 19 10 20 20 18 27 27 17 28 28 20 30 30 19 31 31 22 23 23 24 35 35 25 36 36 26 38 38 26 39 39 25 40 40 105.522 105.6106 129.1299 112.0484 118.6765 116.5098 120.7184 122.7705 118.55 119.6916 121.7577 121.393 120.0647 118.5421 118.9752 119.6041 121.4197 121.1236 120.0702 118.8057 121.1788 118.6694 120.1508 118.8726 121.3473 119.7799 119.3106 122.2176 118.4107 122.0672 118.4941 119.4291 121.0849 120.1977 118.7174 122.1138 118.3174 119.5688 121.4617 119.1552 119.3371 120.8463 117.966 121.1825 121.4391 118.7601 119.8007 120.599 117.9483 121.4527 117.5691 123.2412 119.0722 120.4096 119.1933 120.3932 120.0254 120.189 119.7149 120.4462 119.4781 120.0743 120.7775 119.226 119.9859 119.2507 120.3791 120.3666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 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 34 34 37 37 21 21 29 29 13 13 29 29 32 32 33 33 11 11 13 13 8 8 13 13 8 8 11 11 7 7 14 14 7 7 12 12 12 12 15 15 10 10 15 15 10 10 12 12 9 9 16 16 9 9 11 11 5 5 7 7 3 3 8 8 6 6 9 9 4 4 10 10 13 13 27 27 15 15 30 30 5 5 23 23 5 5 22 22 21 21 35 35 21 21 36 36 22 22 38 38 23 23 39 3 3 4 4 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 14 14 16 16 13 13 13 13 21 21 21 21 15 15 15 15 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 8 18 10 20 7 17 7 17 22 23 22 23 9 19 9 19 12 14 12 14 1 10 1 10 5 17 5 17 2 9 2 9 3 18 3 18 11 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-179.6847 -179.428 -0.1084 -0.4938 -179.8134 178.314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22499999999974 AuxInfo=1/0/N:26,24,25,22,23,19,17,20,18,21,15,13,16,14,9,7,10,8,12,11,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:40O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s1s7s10;s2s8s9;s5s7;s3s8;s6s9;s4s10;s13;s14s17;s15;s16s19;s5;s21;s21;s22;s23;s24s25;s17;s18;s5;s19;s20;s6;s6;s3;s22;s23;s4;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.343264 0.000000 6.009017 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0.13623 0.52012 0.24701 0.52044 0.24651 0.52013 0.24619 -1.2990 0.1409 -0.2143 1.3241 -110.5322 -159.6521 -148.6775 2.2266 -3.2092 4.2969 29.0884 -20.0315 -9.0569 2.2266 -3.2092 4.2969 -148.0161 -2.7675 -1.5856 15.5081 -20.3265 27.1367 15.8116 -0.6714 -6.9994 20.6052 -8309.9102 -3508.3447 -372.3199 -76.0543 -40.0981 34.8464 -6.0249 24.9301 9.2172 -2116.6271 -1795.9826 -608.0279 88.8268 -54.5905 -8.6710 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:26,24,25,22,23,19,17,20,18,21,15,13,16,14,9,7,10,8,12,11,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:40O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s1s7s10;s2s8s9;s5s7;s3s8;s6s9;s4s10;s13;s14s17;s15;s16s19;s5;s21;s21;s22;s23;s24s25;s17;s18;s5;s19;s20;s6;s6;s3;s22;s23;s4;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.561106 0.000000 6.140455 2.474421 0.000000 2.478064 6.141886 7.534296 0.000000 2.583448 6.138510 5.629880 5.059507 0.000000 6.136670 2.609879 5.084017 5.614586 7.608079 0.000000 2.426720 3.727805 3.754465 4.314934 2.443530 5.229142 0.000000 3.716546 2.405069 2.449458 5.150344 3.757165 4.365272 1.442504 0.000000 3.724076 2.423784 4.306361 3.756224 5.212112 2.450771 2.932397 2.517327 0.000000 2.402590 3.716500 5.146317 2.451750 4.344274 3.755100 2.521211 2.873016 1.442018 0.000000 1.334071 4.227648 4.936501 2.864233 2.887208 4.975690 1.450888 2.487248 2.525724 1.458145 0.000000 4.230765 1.330682 2.857992 4.941814 4.975452 2.905056 2.532323 1.461386 1.448595 2.490321 2.897526 0.000000 2.903477 4.901246 4.243253 5.233126 1.386630 6.641058 1.444599 2.496410 4.376638 3.854823 2.529478 3.844915 0.000000 4.912130 2.788677 1.369500 6.554988 4.261175 5.236283 2.488470 1.429989 3.810610 4.302693 3.800658 2.485461 2.874625 0.000000 4.892813 2.892643 5.218185 4.240137 6.617547 1.375068 4.371534 3.845471 1.439345 2.490342 3.833764 2.518732 5.815812 5.004106 0.000000 2.788717 4.910255 6.550550 1.371087 5.212303 4.244668 3.815999 4.303185 2.488472 1.430399 2.486404 3.802366 5.015580 5.732964 2.869814 0.000000 4.335787 5.061170 3.682680 6.618123 2.473406 7.209588 2.476380 2.844317 5.202350 4.996283 3.821545 4.305157 1.438237 2.451979 6.610822 6.274337 0.000000 5.140467 4.215393 2.403430 7.166889 3.742634 6.626840 2.853988 2.467072 4.983975 5.172269 4.303905 3.793216 2.469266 1.426994 6.282296 6.566567 1.392294 0.000000 5.058207 4.328467 6.607453 3.681732 7.186963 2.439534 5.203697 4.992617 2.476306 2.843062 4.300791 3.816840 6.617649 6.268427 1.438826 2.450003 7.603154 7.459510 0.000000 4.216634 5.139155 7.162891 2.403498 6.605108 3.715977 4.991022 5.174414 2.857659 2.470102 3.794974 4.306023 6.295121 6.567403 2.469612 1.428060 7.466382 7.580169 1.392412 0.000000 3.796695 7.422103 6.617086 6.217950 1.419161 8.999683 3.803012 5.020858 6.616143 5.735712 4.281000 6.316297 2.533871 5.280742 8.022767 6.525073 3.063010 4.450550 8.573575 7.935841 0.000000 4.251634 8.539567 7.865061 6.487594 2.430566 9.935814 4.846166 6.154132 7.505127 6.463942 5.041784 7.372549 3.715354 6.518431 8.865661 7.035907 4.330090 5.715815 9.257227 8.462907 1.422859 0.000000 4.932769 7.845396 6.706895 7.338402 2.500458 9.642642 4.505739 5.502462 7.361132 6.642993 5.226665 6.871289 3.148709 5.470733 8.777825 7.541236 3.153454 4.435158 9.446407 8.915689 1.422851 2.452856 0.000000 5.608941 9.832898 8.980554 7.774978 3.730344 11.306181 6.169201 7.431515 8.879825 7.845083 6.420888 8.699230 4.946667 7.664353 10.247149 8.389720 5.333613 6.713890 10.635602 9.816515 2.457816 1.409344 2.827834 0.000000 6.140580 9.238696 7.988022 8.497704 3.774524 11.051653 5.906161 6.902973 8.759994 7.994111 6.567329 8.280494 4.536375 6.797365 10.173047 8.818375 4.432014 5.664700 10.802185 10.210417 2.454387 2.820466 1.410860 2.441035 0.000000 6.437023 10.153722 9.042027 8.702621 4.263707 11.823908 6.625614 7.763227 9.448474 8.533079 7.088828 9.108895 5.287780 7.792556 10.849160 9.206002 5.382457 6.698689 11.353081 10.627811 2.846643 2.451506 2.456211 1.415081 1.414326 0.000000 5.005747 6.123538 4.551950 7.401984 2.718860 8.300621 3.464564 3.935616 6.271135 5.975142 4.707940 5.396145 2.189250 3.436672 7.688017 7.191110 1.092432 2.149952 8.645810 8.438404 2.772224 3.966253 2.571441 4.746092 3.660353 4.626700 0.000000 6.217085 4.835056 2.604380 8.258371 4.640181 7.369708 3.947111 3.445399 5.936172 6.229337 5.396306 4.650287 3.466513 2.167182 7.167699 7.635085 2.170700 1.093816 8.408089 8.607940 5.136838 6.381795 4.903747 7.238135 5.976913 7.067883 2.494051 0.000000 1.677748 6.199800 6.101946 4.117104 1.048683 7.323897 2.506681 3.943087 4.876082 3.788397 2.374353 4.936007 2.028352 4.747615 6.208046 4.437418 3.354157 4.494343 6.590955 5.859548 2.131212 2.684042 3.355663 4.056745 4.527263 4.818501 3.734102 5.473293 0.000000 6.127826 4.993609 7.387651 4.560089 8.283201 2.667666 6.275544 5.971835 3.465248 3.939388 5.397092 4.701274 7.698291 7.183888 2.188628 3.442779 8.647607 8.431347 1.096329 2.158259 9.668720 10.341972 10.532819 11.718769 11.889227 12.443387 9.701296 9.343002 7.679876 0.000000 4.836117 6.217075 8.255586 2.602235 7.345716 4.610347 5.943500 6.232168 3.951164 3.448141 4.652674 5.399313 7.180836 7.636957 3.468748 2.167907 8.415828 8.608941 2.173599 1.093777 8.618797 9.020484 9.649473 10.338505 10.892424 11.216637 9.351765 9.650936 6.512769 2.508064 0.000000 6.296946 1.779851 4.205134 6.167932 7.431725 1.034269 4.993881 3.906025 2.598081 4.030439 5.035160 2.487382 6.332041 4.545805 2.056725 4.808081 6.708449 5.967580 3.355699 4.523159 8.789107 9.813061 9.328241 11.157959 10.736436 11.585900 7.790649 6.614723 7.289206 3.693587 5.492135 0.000000 6.976780 3.540429 5.996977 6.175792 8.576135 1.017573 6.221243 5.382839 3.376454 4.574751 5.878007 3.922550 7.642177 6.230341 2.087049 4.833102 8.227153 7.629975 2.644413 4.030439 9.973121 10.879325 10.633490 12.255971 12.040602 12.798804 9.318145 8.348299 8.244936 2.434525 4.754962 1.801247 0.000000 6.089048 1.500153 1.056187 7.151340 6.025795 4.084159 3.855632 2.419149 3.645299 4.705086 4.797313 2.241338 4.664444 1.940419 4.359066 6.043156 4.392315 3.256256 5.782623 6.479008 7.150648 8.361280 7.368589 9.556785 8.703891 9.716853 5.358024 3.622405 6.336232 6.487988 7.570441 3.170361 4.969236 0.000000 3.836363 8.501033 8.078732 5.887464 2.632394 9.685141 4.825613 6.186995 7.253189 6.117491 4.773269 7.282049 3.925487 6.725677 8.551782 6.540436 4.756343 6.090358 8.824757 7.949038 2.178685 1.095902 3.443432 2.179468 3.916336 3.446005 4.567604 6.844983 2.512086 9.889737 8.434701 9.648463 10.592131 8.473575 0.000000 5.078752 7.246257 5.988854 7.442210 2.761552 9.160441 4.223132 5.011421 7.000318 6.455027 5.121920 6.377507 2.950751 4.835337 8.400708 7.470605 2.706448 3.803381 9.177296 8.781084 2.188008 3.447476 1.094152 3.920471 2.172111 3.442369 2.240694 4.218344 3.677827 10.243998 9.583720 8.775366 10.153897 6.679496 4.351489 0.000000 1.509254 6.094766 7.157192 1.052646 4.064235 6.018008 3.658639 4.713917 3.858611 2.422852 2.253375 4.806951 4.379265 6.053344 4.660780 1.940284 5.799193 6.489138 4.390139 3.254907 5.182345 5.437096 6.332268 6.730381 7.471635 7.656730 6.509038 7.579310 3.091485 5.363856 3.617936 6.419803 6.703116 6.915561 4.861755 6.496748 0.000000 6.199919 10.701329 9.936438 8.196343 4.598570 12.062556 7.012808 8.314730 9.623081 8.514053 7.129875 9.535328 5.862707 8.612094 10.954845 8.933015 6.316687 7.694391 11.248163 10.346707 3.446410 2.169329 3.923336 1.095528 3.436715 2.180912 5.743860 8.226350 4.766143 12.316229 10.786879 11.967144 12.990588 10.484602 2.502927 5.015784 7.176625 0.000000 7.037376 9.715536 8.297041 9.382915 4.662907 11.635178 6.598568 7.462209 9.425262 8.755880 7.362468 8.848281 5.241312 7.205345 10.830440 9.637064 4.928127 6.013655 11.525199 11.001349 3.442684 3.916065 2.168133 3.436311 1.095742 2.179460 4.100517 6.173226 5.467429 12.601441 11.713245 11.260931 12.626747 9.070741 5.011942 2.488601 8.377363 4.346230 0.000000 7.493715 11.219134 10.032787 9.712567 5.358475 12.912841 7.715839 8.835153 10.540085 9.617210 8.176350 10.190716 6.368384 8.812111 11.939096 10.261829 6.388050 7.668730 12.430853 11.683640 3.941571 3.444144 3.447762 2.183682 2.182868 1.094931 5.566272 7.956718 5.892657 13.519209 12.246440 12.667332 13.888028 10.740704 4.351871 4.344694 8.670668 2.517805 2.515544 0.000000 0.3754959 0.1247381 0.0951335 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= 274 274 274 274 274 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 14115 LenP2D= 44489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.01D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 273 273 273 273 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1179.09471247140 -1179.22483893307 -0.130126461671 -1179.34751642545 -0.122677492377 -1178.52443999457 0.823076430880 -1179.40126163232 -0.876821637754 -1179.47327416257 -0.072012530250 -1179.47747787388 -0.004203711307 -1179.47835290908 -0.000875035204 -1179.47843222467 -0.000079315584 -1179.47844127733 -0.000009052662 -1179.47844485291 -0.000003575580 -1179.47844805697 -0.000003204058 -1179.47845183342 -0.000003776450 -1179.47850818745 -0.000056354031 -1179.47853705013 -0.000028862680 -1179.47853668080 0.000000369322 -1179.47853708695 -0.000000406145 -1179.47853709162 -0.000000004666 -1179.47853709191 -0.000000000292 -1179.47853709205 -0.000000000147 -1179.47853709202 0.000000000035 -1179.47853709204 -0.000000000021 -1179.47853709 22 1.175697905407e+03 -7.135668750224e+03 2.589226618230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270918 IEndB= 270918 NGot= 402653184 MDV= 402482139 LenX= 402482139 LenY= 402398754 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. -5.11072300e-01 5.54146857e-02 -8.42976834e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 7 7 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 0.059781071 -0.084959940 -0.013826101 -0.062804781 0.086473351 0.008649548 0.027250345 0.026108002 -0.002696059 -0.027008340 -0.027181210 0.002383130 -0.010598357 -0.008616089 -0.014994656 0.009963921 -0.018553391 -0.001479702 -0.004176162 -0.029622159 -0.003397912 -0.023437131 -0.002879028 0.000210137 0.007086526 0.032344851 -0.000246407 0.023399688 0.002347302 0.000014952 -0.058202730 0.073210693 0.008921648 0.056080579 -0.079395356 -0.008247520 0.041747167 -0.021423512 0.004853851 -0.008526577 0.011484367 0.002653904 -0.041242850 0.042578714 0.005155566 0.010002388 -0.009935139 -0.001364765 -0.000053579 0.029894304 0.002475071 0.020995676 0.002204004 -0.001871221 -0.000894430 -0.028466039 -0.000299050 -0.023562993 -0.001416017 0.002349885 -0.019902823 0.019471533 -0.001491385 0.002031656 -0.011951784 -0.011620689 0.003439923 0.011549257 0.015387228 0.002140036 -0.006269339 -0.003977007 0.000555988 0.004299197 0.005403768 0.017126357 -0.000878985 0.004175464 0.004871286 -0.003950190 -0.000342278 -0.002115394 0.005380352 -0.000441654 -0.006856673 -0.009182822 0.004204114 -0.005311320 0.000945629 0.000674239 0.002071826 -0.005488050 -0.000270076 0.009036329 0.007510544 -0.000794750 -0.004266475 -0.004556882 0.000362011 -0.034010955 -0.013273510 0.003611170 -0.003770778 -0.002031081 -0.005265033 -0.006180241 0.002191526 0.000848215 0.034136092 0.013184571 -0.002902132 0.003311102 -0.003900043 -0.003684971 0.001587542 0.003242277 0.005338543 0.006307089 -0.000489906 0.001540924 0.086473351 0.022699561 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1179.52904619802 -1179.52906130460 -0.000015106583 -1179.52906044076 0.000000863840 -1179.52906145419 -0.000001013428 -1179.52906147072 -0.000000016533 -1179.52906148468 -0.000000013953 -1179.52906148758 -0.000000002904 -1179.52906148770 -0.000000000118 -1179.52906148781 -0.000000000111 -1179.52906148779 0.000000000022 -1179.52906149 10 1.173922766490e+03 -7.085413825193e+03 2.565099948642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270918 IEndB= 270918 NGot= 402653184 MDV= 402482139 LenX= 402482139 LenY= 402398754 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778005 -18.777262 -18.770394 -18.767785 -14.035115 -14.023514 -9.994934 -9.994121 -9.982789 -9.982718 -9.979054 -9.976560 -9.961475 -9.935867 -9.933546 -9.933205 -9.933163 -9.933143 -9.929916 -9.928927 -9.926999 -9.917749 -9.917192 -9.916838 -9.915727 -9.913192 -0.977659 -0.976435 -0.940533 -0.938094 -0.883863 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0.275467 0.279443 0.282738 0.288677 0.291626 0.295578 0.305783 0.313344 0.319632 0.330559 0.334008 0.337730 0.345279 0.346146 0.347334 0.349065 0.352014 0.356216 0.360021 0.364220 0.364968 0.368986 0.370580 0.377075 0.382064 0.383301 0.387921 0.393956 0.395669 0.397173 0.404251 0.405615 0.409903 0.415907 0.422258 0.430626 0.436514 0.446331 0.453854 0.455545 0.458439 0.475188 0.482607 0.484365 0.490026 0.500560 0.511535 0.524893 0.529962 0.532617 0.533484 0.540141 0.559264 0.567690 0.575681 0.581962 0.591291 0.597549 0.613479 0.616433 0.628092 0.635942 0.638975 0.642592 0.649048 0.658206 0.667898 0.685434 0.698931 0.717611 0.722841 0.725366 0.753161 0.754957 0.763694 0.798116 0.812880 0.822327 0.837473 0.853473 0.855737 0.890737 0.898341 0.907025 0.914997 0.919738 0.924306 0.931929 0.952845 0.960330 0.967100 0.976095 0.984609 0.999070 1.020877 1.025949 1.032135 1.049967 1.061226 1.087071 1.103763 1.113635 1.115961 1.139182 1.146221 1.153952 1.169176 1.199291 1.208507 1.221222 1.233945 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80.071417 80.070695 105.842483 105.846390 105.846173 105.837525 1.173922766490D+03 PT10571.700S 2017-06-11T20:44:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N N 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 -0.320795 -0.343091 -0.390485 -0.390246 -0.476913 -0.685193 0.100692 0.108663 0.132223 0.125895 -0.034388 -0.013901 0.247130 0.085092 0.336177 0.070653 -0.388610 -0.374249 -0.436450 -0.360119 0.480842 -0.447847 -0.402083 -0.205905 -0.223726 -0.258829 0.283310 0.267494 0.338226 0.237481 0.264687 0.376434 0.302157 0.394791 0.241019 0.265717 0.394547 0.232872 0.233048 0.233681 0.00000 -14.02351 -9.99493 -9.99412 -9.98279 -9.98272 -9.97905 -9.97656 -9.96148 -9.93587 -9.93355 -9.93321 -9.93316 -9.93314 -9.92992 -9.92893 -9.92700 -9.91775 -9.91719 -9.91684 -9.91573 -9.91319 -0.97766 -0.97644 -0.94053 -0.93809 -0.88386 -0.86324 -0.80362 -0.78630 -0.77401 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0.51353 0.25612 0.51002 0.22908 0.45939 0.13897 0.49504 0.19754 0.43057 0.17039 0.51385 0.23769 0.51574 0.21534 0.43147 0.16518 0.51548 0.25461 0.51564 0.25516 0.51531 0.25206 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 O O O O N N 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 -0.480031 -0.462231 -0.385745 -0.385830 -0.489273 -0.664370 0.112697 0.136990 0.174736 0.143809 0.002178 -0.012134 0.266959 0.059131 0.297880 0.046342 -0.362180 -0.364708 -0.399423 -0.335638 0.435511 -0.429860 -0.386482 -0.196462 -0.218231 -0.251768 0.276692 0.261998 0.397622 0.230352 0.260896 0.401638 0.307424 0.399039 0.248455 0.268921 0.403350 0.229911 0.229207 0.232629 0.00000 -2.00840825e-01 -6.95041031e-02 7.00490617e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5105 -0.1767 0.1780 0.5688 -100.8331 -162.8070 -152.8168 5.0408 -0.6934 3.5890 37.9859 -23.9881 -13.9978 5.0408 -0.6934 3.5890 -131.9706 -11.9491 -6.2451 35.1502 -27.5147 18.1777 8.6379 0.8459 -8.4589 22.4362 -8161.7909 -3679.6819 -290.2133 -36.6464 -13.6719 67.3061 -58.6297 -28.6394 -51.5558 -2176.2721 -1904.7908 -617.0024 98.2785 -53.7586 -4.9670 0 -1179.5290615 5.379E-9 3.242E-5 28.2415772,-17.834531,-10.4070461,3.7477389,-0.5155217,2.6683695 C01 [X(C20H14N2O4)] -0.2008408 -0.0695041 0.0700491 @ 0.000015426 0.000050234 0.000014197 0.000011681 0.000118761 0.000007735 -0.000041892 0.000000378 0.000006671 0.000017848 -0.000004871 -0.000017694 -0.000076733 0.000035205 0.000012501 -0.000006139 -0.000111502 -0.000014493 0.000034731 -0.000075012 0.000025540 -0.000025873 0.000064607 0.000040620 -0.000042363 0.000066754 0.000019972 -0.000002956 -0.000023971 -0.000002000 0.000059272 0.000036714 -0.000036033 0.000073896 -0.000132139 -0.000056218 -0.000036236 -0.000050065 -0.000021683 -0.000010280 -0.000018672 0.000005286 -0.000034384 0.000056001 -0.000007237 -0.000000305 0.000024543 0.000012591 -0.000014734 0.000040769 -0.000023820 0.000023086 0.000009547 -0.000018716 -0.000017539 0.000015940 0.000002504 -0.000011025 0.000008550 -0.000004365 0.000019417 -0.000012882 0.000013068 -0.000031000 0.000010788 -0.000018707 -0.000029189 -0.000006793 0.000003647 0.000022086 -0.000013135 0.000009702 0.000021258 0.000003092 0.000015036 -0.000007004 -0.000005073 -0.000010467 -0.000008421 0.000002301 0.000006278 -0.000000950 0.000013110 0.000011360 -0.000019015 -0.000075210 -0.000026861 -0.000000090 0.000004065 0.000001487 0.000002656 -0.000009666 -0.000002974 0.000046540 0.000021005 0.000017657 -0.000004637 -0.000021835 -0.000003153 0.000036516 0.000015457 -0.000008354 -0.000008173 -0.000006164 0.000000994 0.000007131 -0.000008151 0.000008675 0.000007689 -0.000012595 0.000028658 0.000003023 -0.000007261 -0.000003365 0.000010945 -0.000002007 0.000005259 0.000015738 -0.000000817 0.000006703 332.22499999999974 AuxInfo=1/0/N:26,24,25,22,23,19,17,20,18,21,15,13,16,14,9,7,10,8,12,11,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:40O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s1s7s10;s2s8s9;s5s7;s3s8;s6s9;s4s10;s13;s14s17;s15;s16s19;s5;s21;s21;s22;s23;s24s25;s17;s18;s5;s19;s20;s6;s6;s3;s22;s23;s4;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000080745 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:26,24,25,22,23,19,17,20,18,21,15,13,16,14,9,7,10,8,12,11,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:40O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s1s7s10;s2s8s9;s5s7;s3s8;s6s9;s4s10;s13;s14s17;s15;s16s19;s5;s21;s21;s22;s23;s24s25;s17;s18;s5;s19;s20;s6;s6;s3;s22;s23;s4;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17834.inp" -scrdir="/scratch/" chk=000080745-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080745 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000141 0.000034 0.018493 0.005372 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.681837e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2166.8620027053 288 680 288 90 90 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 40 40 40 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 0 332.22499999999974 AuxInfo=1/0/N:26,24,25,22,23,19,17,20,18,21,15,13,16,14,9,7,10,8,12,11,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:40O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s1s7s10;s2s8s9;s5s7;s3s8;s6s9;s4s10;s13;s14s17;s15;s16s19;s5;s21;s21;s22;s23;s24s25;s17;s18;s5;s19;s20;s6;s6;s3;s22;s23;s4;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.561106 0.000000 6.140456 2.474421 0.000000 2.478063 6.141886 7.534296 0.000000 2.583449 6.138510 5.629881 5.059507 0.000000 6.136670 2.609880 5.084016 5.614587 7.608079 0.000000 2.426721 3.727804 3.754465 4.314934 2.443531 5.229141 0.000000 3.716546 2.405069 2.449458 5.150344 3.757166 4.365273 1.442503 0.000000 3.724076 2.423785 4.306361 3.756224 5.212112 2.450770 2.932397 2.517328 0.000000 2.402590 3.716500 5.146318 2.451750 4.344274 3.755100 2.521212 2.873017 1.442018 0.000000 1.334072 4.227648 4.936502 2.864233 2.887209 4.975690 1.450889 2.487249 2.525724 1.458145 0.000000 4.230766 1.330682 2.857992 4.941814 4.975452 2.905056 2.532322 1.461385 1.448596 2.490322 2.897526 0.000000 2.903477 4.901246 4.243253 5.233126 1.386630 6.641058 1.444599 2.496409 4.376638 3.854824 2.529479 3.844915 0.000000 4.912131 2.788677 1.369500 6.554988 4.261176 5.236283 2.488470 1.429989 3.810611 4.302694 3.800658 2.485461 2.874624 0.000000 4.892813 2.892643 5.218184 4.240138 6.617547 1.375068 4.371533 3.845471 1.439345 2.490342 3.833763 2.518732 5.815812 5.004106 0.000000 2.788716 4.910255 6.550551 1.371086 5.212302 4.244669 3.815999 4.303185 2.488472 1.430399 2.486403 3.802367 5.015580 5.732965 2.869815 0.000000 4.335787 5.061169 3.682680 6.618123 2.473407 7.209587 2.476380 2.844316 5.202350 4.996283 3.821546 4.305157 1.438237 2.451978 6.610822 6.274337 0.000000 5.140467 4.215393 2.403431 7.166889 3.742635 6.626841 2.853988 2.467072 4.983975 5.172270 4.303906 3.793216 2.469265 1.426994 6.282296 6.566567 1.392293 0.000000 5.058207 4.328467 6.607453 3.681732 7.186963 2.439534 5.203697 4.992618 2.476305 2.843062 4.300791 3.816841 6.617649 6.268427 1.438826 2.450004 7.603154 7.459511 0.000000 4.216634 5.139156 7.162891 2.403498 6.605108 3.715977 4.991022 5.174414 2.857659 2.470101 3.794973 4.306023 6.295120 6.567403 2.469613 1.428060 7.466382 7.580169 1.392413 0.000000 3.796696 7.422102 6.617086 6.217950 1.419160 8.999683 3.803013 5.020858 6.616143 5.735712 4.281000 6.316297 2.533872 5.280742 8.022767 6.525073 3.063010 4.450550 8.573575 7.935841 0.000000 4.251634 8.539567 7.865062 6.487594 2.430567 9.935814 4.846167 6.154132 7.505127 6.463942 5.041784 7.372549 3.715354 6.518432 8.865661 7.035907 4.330091 5.715815 9.257228 8.462907 1.422860 0.000000 4.932769 7.845395 6.706895 7.338401 2.500458 9.642641 4.505739 5.502461 7.361132 6.642993 5.226665 6.871288 3.148708 5.470732 8.777824 7.541235 3.153454 4.435157 9.446407 8.915688 1.422851 2.452857 0.000000 5.608941 9.832897 8.980554 7.774977 3.730344 11.306181 6.169201 7.431515 8.879825 7.845083 6.420888 8.699229 4.946667 7.664353 10.247148 8.389719 5.333614 6.713890 10.635602 9.816514 2.457816 1.409343 2.827835 0.000000 6.140580 9.238696 7.988022 8.497704 3.774524 11.051652 5.906161 6.902973 8.759995 7.994111 6.567329 8.280493 4.536375 6.797365 10.173046 8.818374 4.432014 5.664700 10.802185 10.210416 2.454387 2.820467 1.410860 2.441036 0.000000 6.437023 10.153722 9.042027 8.702621 4.263707 11.823908 6.625615 7.763227 9.448475 8.533079 7.088829 9.108894 5.287780 7.792556 10.849160 9.206002 5.382458 6.698689 11.353081 10.627810 2.846643 2.451505 2.456212 1.415081 1.414327 0.000000 5.005748 6.123538 4.551951 7.401984 2.718861 8.300621 3.464564 3.935616 6.271136 5.975143 4.707941 5.396145 2.189250 3.436672 7.688017 7.191111 1.092432 2.149952 8.645811 8.438405 2.772224 3.966254 2.571441 4.746091 3.660353 4.626700 0.000000 6.217085 4.835056 2.604380 8.258370 4.640181 7.369708 3.947111 3.445398 5.936172 6.229338 5.396306 4.650286 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7.431725 1.034269 4.993881 3.906025 2.598081 4.030439 5.035160 2.487382 6.332041 4.545806 2.056724 4.808082 6.708449 5.967580 3.355698 4.523159 8.789108 9.813062 9.328240 11.157959 10.736436 11.585900 7.790649 6.614723 7.289206 3.693587 5.492135 0.000000 6.976781 3.540430 5.996977 6.175793 8.576135 1.017573 6.221243 5.382840 3.376454 4.574751 5.878007 3.922550 7.642177 6.230342 2.087050 4.833103 8.227154 7.629975 2.644413 4.030440 9.973122 10.879325 10.633490 12.255971 12.040602 12.798804 9.318146 8.348300 8.244936 2.434525 4.754963 1.801247 0.000000 6.089048 1.500153 1.056187 7.151340 6.025795 4.084159 3.855632 2.419149 3.645299 4.705087 4.797313 2.241338 4.664443 1.940419 4.359066 6.043157 4.392315 3.256256 5.782623 6.479008 7.150648 8.361281 7.368588 9.556784 8.703890 9.716853 5.358024 3.622405 6.336232 6.487988 7.570441 3.170361 4.969236 0.000000 3.836362 8.501032 8.078732 5.887463 2.632394 9.685141 4.825613 6.186995 7.253189 6.117491 4.773269 7.282048 3.925487 6.725677 8.551782 6.540436 4.756344 6.090357 8.824757 7.949037 2.178685 1.095902 3.443432 2.179467 3.916336 3.446005 4.567604 6.844983 2.512086 9.889736 8.434701 9.648462 10.592131 8.473575 0.000000 5.078752 7.246257 5.988854 7.442210 2.761552 9.160440 4.223132 5.011421 7.000318 6.455027 5.121920 6.377506 2.950751 4.835337 8.400707 7.470605 2.706448 3.803380 9.177296 8.781083 2.188008 3.447477 1.094152 3.920471 2.172111 3.442370 2.240694 4.218343 3.677826 10.243997 9.583720 8.775365 10.153897 6.679495 4.351489 0.000000 1.509254 6.094765 7.157192 1.052645 4.064235 6.018008 3.658640 4.713917 3.858610 2.422852 2.253375 4.806951 4.379265 6.053344 4.660779 1.940283 5.799193 6.489138 4.390139 3.254906 5.182346 5.437096 6.332268 6.730381 7.471635 7.656731 6.509038 7.579310 3.091485 5.363856 3.617936 6.419803 6.703116 6.915561 4.861755 6.496747 0.000000 6.199920 10.701329 9.936439 8.196343 4.598571 12.062557 7.012809 8.314730 9.623082 8.514054 7.129875 9.535328 5.862708 8.612095 10.954845 8.933015 6.316688 7.694391 11.248163 10.346707 3.446410 2.169329 3.923337 1.095529 3.436715 2.180911 5.743860 8.226350 4.766143 12.316230 10.786879 11.967144 12.990589 10.484602 2.502927 5.015785 7.176626 0.000000 7.037376 9.715536 8.297042 9.382915 4.662907 11.635178 6.598568 7.462209 9.425262 8.755880 7.362468 8.848281 5.241312 7.205345 10.830440 9.637063 4.928127 6.013655 11.525199 11.001349 3.442683 3.916065 2.168133 3.436312 1.095741 2.179460 4.100517 6.173225 5.467429 12.601441 11.713245 11.260931 12.626748 9.070740 5.011942 2.488602 8.377363 4.346231 0.000000 7.493716 11.219134 10.032788 9.712567 5.358475 12.912841 7.715840 8.835153 10.540086 9.617211 8.176351 10.190716 6.368384 8.812111 11.939096 10.261829 6.388051 7.668730 12.430854 11.683640 3.941571 3.444144 3.447763 2.183683 2.182868 1.094931 5.566273 7.956718 5.892658 13.519209 12.246440 12.667333 13.888029 10.740704 4.351871 4.344695 8.670669 2.517806 2.515544 0.000000 C20H14N2O4 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 0 332.22499999999974 AuxInfo=1/0/N:26,24,25,22,23,19,17,20,18,21,15,13,16,14,9,7,10,8,12,11,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:40O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s1s7s10;s2s8s9;s5s7;s3s8;s6s9;s4s10;s13;s14s17;s15;s16s19;s5;s21;s21;s22;s23;s24s25;s17;s18;s5;s19;s20;s6;s6;s3;s22;s23;s4;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3754958 0.1247381 0.0951335 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= 17020 NPrTT= 88998 LenC2= 14115 LenP2D= 44489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.01D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 273 273 273 273 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1179.18808070718 -1179.29445886345 -0.106378156262 -1179.35110202363 -0.056643160181 -1178.90089098036 0.450211043270 -1179.48597369167 -0.585082711318 -1179.52191912441 -0.035945432734 -1179.52733725124 -0.005418126833 -1179.52878015295 -0.001442901703 -1179.52892713139 -0.000146978442 -1179.52900515222 -0.000078020833 -1179.52901533846 -0.000010186236 -1179.52901870163 -0.000003363173 -1179.52903676622 -0.000018064587 -1179.52894553271 0.000091233511 -1179.52903585231 -0.000090319602 -1179.52904357549 -0.000007723179 -1179.52904387878 -0.000000303296 -1179.52904387975 -0.000000000970 -1179.52904387993 -0.000000000176 -1179.52904387997 -0.000000000043 -1179.52904387996 0.000000000014 -1179.52904388 21 1.173922845064e+03 -7.085413905700e+03 2.565100014051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271390 IEndB= 271390 NGot= 402653184 MDV= 402481667 LenX= 402481667 LenY= 402398282 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652492 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= 710000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 7.86D+03 8.40D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.36D+03 5.76D+00. 120 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 5.37D+00 1.29D-01. 120 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 2.60D-03 3.78D-03. 105 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 7.95D-07 5.72D-05. 27 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 6.78D-11 6.82D-07. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.28D-14 9.98D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 614 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 340.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 594.043 51.469 318.980 -6.808 9.419 108.929 1695.329 435.2821019 .467 -49.476 12.778 186.505 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7075.400S 2017-06-11T21:13:54.000+02:00 -18.77801 -18.77726 -18.77039 -18.76778 -14.03511 -14.02351 -9.99493 -9.99412 -9.98279 -9.98272 -9.97905 -9.97656 -9.96147 -9.93587 -9.93355 -9.93321 -9.93316 -9.93314 -9.92992 -9.92893 -9.92700 -9.91774 -9.91719 -9.91683 -9.91572 -9.91319 -0.97766 -0.97643 -0.94053 -0.93809 -0.88386 -0.86324 -0.80362 -0.78630 -0.77401 -0.74009 -0.70820 -0.70153 -0.68692 -0.68473 -0.66195 -0.62957 -0.60867 -0.60465 -0.57473 -0.56288 -0.55277 -0.53823 -0.52399 -0.49959 -0.49847 -0.49105 -0.48228 -0.47280 -0.46281 -0.45199 -0.43461 -0.43180 -0.42386 -0.41470 -0.40754 -0.40449 -0.39776 -0.38992 -0.38593 -0.38120 -0.38060 -0.37748 -0.37581 -0.36746 -0.35855 -0.34836 -0.34014 -0.33915 -0.32889 -0.32743 -0.31779 -0.31205 -0.31095 -0.30910 -0.27356 -0.26125 -0.25173 -0.24709 -0.23779 -0.23715 -0.22797 -0.22150 -0.19456 -0.17255 -0.13486 -0.08189 -0.06185 -0.04870 -0.04518 -0.01812 0.00528 0.01651 0.05760 0.07620 0.08478 0.08712 0.08810 0.09286 0.09990 0.11246 0.12378 0.12715 0.13182 0.13660 0.14298 0.14330 0.14618 0.15000 0.15639 0.15737 0.17298 0.17725 0.18693 0.18916 0.19795 0.20366 0.21345 0.21371 0.21615 0.22441 0.23080 0.23660 0.23925 0.24424 0.25443 0.25827 0.26136 0.26950 0.27282 0.27548 0.27945 0.28273 0.28868 0.29163 0.29558 0.30579 0.31335 0.31963 0.33057 0.33401 0.33773 0.34529 0.34615 0.34733 0.34907 0.35201 0.35621 0.36003 0.36422 0.36496 0.36898 0.37057 0.37707 0.38207 0.38330 0.38793 0.39398 0.39566 0.39720 0.40427 0.40562 0.40992 0.41592 0.42225 0.43063 0.43651 0.44633 0.45385 0.45555 0.45844 0.47519 0.48261 0.48437 0.49003 0.50056 0.51154 0.52489 0.52997 0.53261 0.53348 0.54014 0.55927 0.56769 0.57568 0.58196 0.59129 0.59755 0.61348 0.61643 0.62809 0.63595 0.63898 0.64258 0.64903 0.65820 0.66790 0.68543 0.69894 0.71761 0.72284 0.72537 0.75316 0.75498 0.76370 0.79811 0.81288 0.82233 0.83748 0.85348 0.85575 0.89074 0.89834 0.90704 0.91500 0.91974 0.92431 0.93193 0.95285 0.96033 0.96710 0.97611 0.98461 0.99908 1.02090 1.02595 1.03215 1.04997 1.06124 1.08707 1.10378 1.11364 1.11596 1.13920 1.14624 1.15396 1.16918 1.19931 1.20850 1.22123 1.23396 1.24160 1.25414 1.26213 1.27527 1.30407 1.32309 1.35562 1.39521 1.43792 1.44689 1.47420 1.51877 1.65084 1.73327 1.78206 1.80182 22.21900 22.30387 22.44254 22.51079 22.52713 22.54395 22.55715 22.56735 22.59124 22.61376 22.62288 22.62634 22.66145 22.69429 22.70458 22.73330 22.73507 22.76126 22.78195 22.80525 31.48926 31.54631 41.53000 41.54901 41.55725 41.56867 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 O O O O N N 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 -0.480019 -0.462223 -0.385759 -0.385841 -0.489320 -0.664379 0.112801 0.136911 0.174811 0.143728 0.002113 -0.012141 0.267048 0.059189 0.297870 0.046402 -0.362270 -0.364698 -0.399421 -0.335647 0.435643 -0.429939 -0.386527 -0.196465 -0.218237 -0.251787 0.276704 0.261983 0.397619 0.230354 0.260898 0.401640 0.307424 0.399035 0.248473 0.268928 0.403346 0.229908 0.229209 0.232638 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 O O O O N N C C C C C C C C C C C C C C C C C C C C -0.480019 -0.462223 0.013276 0.017504 -0.091701 0.044685 0.112801 0.136911 0.174811 0.143728 0.002113 -0.012141 0.267048 0.059189 0.297870 0.046402 -0.085566 -0.102715 -0.169067 -0.074750 0.435643 -0.181466 -0.117599 0.033443 0.010972 -0.019149 0.00000 -1.99542995e-01 -6.87492504e-02 7.42674768e-02 5.94043390e+02 5.14694894e+01 3.18979729e+02 -6.80775742e+00 9.41856409e+00 1.08929326e+02 -8.7810 -0.0005 0.0004 0.0006 2.7900 3.8599 30.1917 38.8208 57.4632 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1653 38.7871 57.4423 78.9258 86.8452 147.6348 153.3850 163.6725 166.6992 209.1637 224.2071 239.3561 261.3434 307.2562 333.6066 352.8927 356.3666 374.2341 409.4181 414.0605 427.8533 436.6436 450.2263 467.3507 477.0042 478.4968 485.6507 495.8651 509.3935 514.9686 542.2434 548.1439 570.8847 593.2047 612.4164 643.3389 667.0275 694.2645 707.5121 722.7344 737.6515 743.2965 761.2412 792.2473 799.8873 817.1832 817.3877 827.8632 829.8736 846.0946 850.7179 889.7419 915.8605 955.4912 957.4009 961.1920 963.7799 977.9751 981.5335 987.3960 992.0633 1006.8253 1017.2602 1025.7456 1065.9675 1085.9946 1133.7099 1168.5194 1172.8434 1175.7504 1187.8712 1236.5074 1254.3841 1264.9911 1271.6146 1285.9121 1305.8854 1320.2199 1340.4717 1350.0781 1355.1772 1368.0126 1389.6086 1425.1019 1434.6217 1443.2445 1445.2733 1469.0298 1471.8012 1483.7806 1509.6871 1515.8659 1543.8646 1568.8073 1584.2581 1601.7550 1613.7024 1616.6752 1634.8029 1636.5829 2492.2180 2536.8614 3070.3904 3129.0160 3133.1845 3134.2888 3148.2766 3157.0534 3162.1629 3171.0706 3175.4449 3182.2194 3288.8949 3627.6099 5.9001 4.2021 5.5306 6.3864 6.1132 5.6894 7.1194 8.5466 5.9806 7.4369 5.9397 5.7422 5.7732 6.1541 5.9735 5.0788 5.2317 4.9166 2.9642 5.6685 7.1496 8.4763 8.7489 6.9162 2.8211 2.0061 10.1849 3.1648 3.6207 5.2781 3.9531 6.5456 5.5861 3.2922 6.3044 5.7727 5.8066 2.3079 5.2798 7.0772 3.8364 4.7393 2.3944 5.5818 4.4465 2.5822 2.1402 1.5118 1.3814 1.3196 4.1653 1.3239 1.4279 6.9729 1.3458 4.1242 1.4394 1.6111 3.6518 3.1670 1.4033 1.0683 1.0622 2.1005 1.8325 1.5613 1.5543 1.3266 1.0576 2.1824 1.1235 3.2786 1.8587 2.8960 2.3421 5.6606 3.2173 1.6391 3.6890 2.9218 3.5409 3.9156 6.0996 5.4596 6.5075 3.1053 3.6745 4.5300 2.0152 2.3680 3.9937 5.0679 2.1540 2.7601 5.3249 5.0701 4.8419 1.6683 3.9934 2.4250 1.0731 1.0719 1.0824 1.0851 1.0895 1.0882 1.0930 1.0942 1.0895 1.1013 1.0957 1.0970 1.0615 1.0902 0.0032 0.0037 0.0108 0.0234 0.0272 0.0731 0.0987 0.1349 0.0979 0.1917 0.1759 0.1938 0.2323 0.3423 0.3917 0.3726 0.3915 0.4057 0.2927 0.5726 0.7711 0.9522 1.0449 0.8900 0.3782 0.2706 1.4153 0.4585 0.5535 0.8247 0.6848 1.1588 1.0726 0.6826 1.3931 1.4077 1.5222 0.6554 1.5572 2.1780 1.2299 1.5427 0.8175 2.0642 1.6762 1.0160 0.8425 0.6105 0.5605 0.5566 1.7761 0.6175 0.7057 3.7507 0.7268 2.2450 0.7877 0.9079 2.0729 1.8192 0.8137 0.6380 0.6476 1.3021 1.2268 1.0849 1.1771 1.0673 0.8571 1.7775 0.9340 2.9534 1.7231 2.7304 2.2313 5.5148 3.2326 1.6832 3.9055 3.1377 3.8314 4.3175 6.9397 6.5328 7.8912 3.8109 4.5221 5.7599 2.5720 3.0716 5.3629 6.8612 3.0250 4.0023 7.8743 7.6640 7.4287 2.5691 6.2882 3.8268 3.9272 4.0643 6.0124 6.2594 6.3014 6.2987 6.3830 6.4254 6.4189 6.5247 6.5098 6.5449 6.7652 8.4526 1.1257 0.7646 0.6005 2.9913 0.2160 0.2538 0.6682 0.3194 1.1041 1.2104 1.7628 1.7686 1.3079 1.1187 3.4684 1.2656 0.3434 1.7600 0.7385 1.8046 0.4848 1.4103 8.8985 7.4745 39.2731 62.4719 19.5067 25.4202 17.2549 11.1012 21.9211 16.5443 2.6233 5.0297 1.3254 7.3378 2.4937 29.2043 11.6696 0.8709 29.7003 5.7266 53.5896 11.7289 3.4526 49.8483 76.6794 43.7763 6.4880 15.2435 20.3062 64.9541 23.6320 53.1540 1.9294 2.9388 2.7047 0.8099 0.2052 0.1629 0.9073 132.2828 176.1573 13.5471 11.1351 11.3336 38.3715 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