Gaussian 09 GINC-KIMIK2023 CBGUSER 000178904 EM64L-G09RevD.01 12-Sep-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 411.2043095999997 0 1 AuxInfo=1/0/N:23,24,19,21,22,26,27,18,16,20,28,15,14,17,13,25,29,30,1,2,3,11,10,12,4,6,5,7,8,9/E:(4,5)(6,7)(19,20,21)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,26.1,28.1,29.1,30.1/rA:40FFFOOO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;;;s10;s8s9;s10;s13;s10;s13;s11s14;s15;s15;s18;s16;s16;s19;s20s23;s4s6s14;s21;s22;s12s26s27;s5s7s17;s1s2s3s20;s18;s19;s21;s22;s23;s24;s26;s27;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17890.inp" -scrdir="/scratch/" chk=000178904.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 000178904 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 19 19 19 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 3 4 4 5 5 6 7 8 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 26 26 27 27 30 30 30 25 39 29 40 25 29 12 12 11 13 15 17 28 14 16 17 25 18 19 21 22 29 20 31 23 32 24 30 26 33 27 34 24 35 36 28 37 28 38 1.3661 1.3659 1.3648 1.3693 0.9809 1.3683 0.981 1.2474 1.246 1.2548 1.2548 1.3439 1.3666 1.3961 1.3356 1.4201 1.3764 1.4424 1.4077 1.4339 1.3883 1.3883 1.3948 1.395 1.4361 1.3949 1.0691 1.3949 1.0868 1.3949 1.4914 1.395 1.0874 1.3949 1.0882 1.3948 1.0862 1.0866 1.3948 1.0869 1.3947 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 29 11 11 13 10 8 8 9 10 10 14 13 13 17 10 10 18 13 13 21 11 11 14 15 15 20 15 15 23 18 18 24 16 16 26 16 16 27 19 19 24 20 20 23 4 4 6 21 21 28 22 22 28 12 12 26 5 5 7 1 1 1 2 2 3 4 5 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 39 40 13 15 15 17 9 28 28 14 16 16 17 25 25 18 19 19 21 22 22 14 29 29 20 31 31 23 32 32 24 30 30 26 33 33 27 34 34 24 35 35 23 36 36 6 14 14 28 37 37 28 38 38 26 27 27 7 17 17 2 3 20 3 20 20 111.7004 111.6908 113.9882 119.4482 126.5636 103.1214 122.0357 118.9837 118.9806 105.5535 124.1672 130.2792 104.626 126.1563 129.2177 119.5427 119.5177 120.9395 119.9971 119.9941 120.0089 112.7108 119.4798 127.8094 119.5274 125.219 114.153 119.5371 122.2065 118.2525 119.9979 120.0275 119.9746 119.9906 120.8822 119.1272 119.9886 121.0401 118.959 119.9908 120.013 119.9959 120.0073 121.0877 118.9051 120.5361 113.2735 126.1903 120.003 117.9699 122.027 120.0044 117.9593 122.0358 119.993 120.0025 120.0045 120.7077 113.1884 126.1039 105.0994 105.5522 113.6283 105.564 113.5927 112.6283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 40 40 13 15 11 11 15 15 11 11 13 13 10 10 8 8 9 9 10 10 16 16 10 10 14 14 13 13 25 25 13 13 17 17 10 10 19 19 10 10 18 18 13 13 22 22 13 13 21 21 11 11 14 14 15 15 31 31 15 15 32 32 18 18 30 30 18 18 18 24 24 24 16 16 33 33 16 16 34 34 19 19 35 35 21 21 37 37 22 22 38 38 4 4 5 5 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 25 25 29 29 11 11 13 13 13 13 15 15 15 15 17 17 28 28 28 28 14 14 14 14 16 16 16 16 17 17 17 17 25 25 25 25 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 29 29 29 29 20 20 20 20 23 23 23 23 24 24 24 24 30 30 30 30 30 30 26 26 26 26 27 27 27 27 24 24 24 24 28 28 28 28 28 28 28 28 6 14 7 17 17 17 14 16 14 16 18 19 18 19 14 29 26 27 26 27 17 25 17 25 21 22 21 22 11 29 11 29 4 6 4 6 20 31 20 31 23 32 23 32 26 33 26 33 27 34 27 34 5 7 5 7 24 30 24 30 24 35 24 35 23 36 23 36 1 2 3 1 2 3 28 37 28 37 28 38 28 38 20 36 20 36 12 27 12 27 12 26 12 26 0.052 -179.888 -0.0276 -179.9762 0.0101 179.9859 -0.0269 179.9687 179.9993 -0.0051 149.9676 -29.9747 -30.0599 149.9979 0.011 179.9644 -0.0054 179.9903 179.9757 -0.0286 0.0305 -179.9758 -179.9647 0.029 -89.9958 90.0192 89.9987 -89.9864 -0.027 -179.9757 179.9796 0.0309 29.9382 -149.9978 -150.0698 29.9942 -179.9374 -12.6594 0.0039 167.282 179.9456 -0.787 0.0042 179.2717 -179.9925 0.0312 -0.0075 -179.9838 179.9981 1.2891 0.0131 -178.6959 -0.0105 -179.9557 179.9351 -0.0101 -0.0137 -179.9976 -168.6421 11.374 -0.0026 179.8238 -179.299 0.5275 0.0152 -179.9502 179.9992 0.0337 179.9928 -59.9193 60.0314 0.0089 120.0968 -119.9525 0.0024 -179.9857 179.9791 -0.0091 -0.0136 -179.7746 178.7222 -1.0389 -0.0071 179.9592 -179.8336 0.1327 179.9927 -0.0029 -0.0196 179.9848 -179.9872 0.0085 -0.2362 179.7595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 240 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= 20100 NPrTT= 106690 LenC2= 16386 LenP2D= 51168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.66D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00063 0.00534 0.00739 0.01061 0.01431 0.01605 0.01810 0.01911 0.01950 0.02005 0.02041 0.02083 0.02096 0.02112 0.02116 0.02152 0.02156 0.02156 0.02157 0.02158 0.02160 0.02162 0.02167 0.02194 0.02210 0.02237 0.02281 0.02320 0.02738 0.03612 0.04100 0.05399 0.06117 0.09154 0.10362 0.11336 0.14878 0.15595 0.15910 0.15950 0.15997 0.15998 0.16001 0.16013 0.16017 0.16058 0.19597 0.21795 0.22035 0.22126 0.22828 0.23355 0.23487 0.23724 0.24236 0.24673 0.24753 0.24796 0.24938 0.24975 0.24999 0.25014 0.25057 0.25094 0.25160 0.25365 0.26166 0.26912 0.29283 0.32368 0.33804 0.35062 0.35115 0.35166 0.35179 0.35226 0.35261 0.35386 0.37027 0.38348 0.39008 0.39470 0.40505 0.40796 0.42248 0.42433 0.42485 0.42639 0.43330 0.44456 0.46166 0.46275 0.46446 0.46510 0.46626 0.46773 0.47335 0.47478 0.47901 0.49038 0.50058 0.51149 0.51210 0.51400 0.51774 0.53528 0.55733 0.58057 0.60623 0.78480 0.81470 0.83432 0.84730 RFO step: Lambda=-3.46576774D-08. 1 2 0.00088091 0.00000047 0.00000040 0.00000006 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 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 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 2.66969 2.67490 2.69292 2.65276 1.88306 2.63454 1.88229 2.36005 2.36353 2.43829 2.43829 2.63157 2.65478 2.71889 2.57303 2.81042 2.66888 2.79915 2.71520 2.79931 2.66591 2.67432 2.69110 2.68431 2.80503 2.66709 2.06441 2.66339 2.06544 2.67106 2.84191 2.65645 2.06861 2.66055 2.06372 2.66770 2.06737 2.06699 2.66759 2.06499 2.66539 2.06521 1.89637 1.89853 1.96623 2.04695 2.26837 1.82244 2.16996 2.05645 2.05678 1.83888 2.14847 2.28619 1.84702 2.24620 2.17802 2.10815 2.06578 2.10849 2.08866 2.11084 2.08364 1.95005 2.11537 2.21253 2.07519 2.11229 2.09540 2.08416 2.08032 2.11852 2.11350 2.07699 2.09235 2.10679 2.09118 2.08506 2.10235 2.08369 2.09714 2.10507 2.08737 2.09075 2.07950 2.09771 2.10584 2.13305 1.96165 2.18848 2.06909 2.12657 2.08753 2.07367 2.12312 2.08640 2.07483 2.07754 2.13080 2.15168 1.95592 2.17552 1.86687 1.84831 1.96763 1.84579 1.96639 1.95979 0.01138 -3.12726 0.02862 -3.10097 -0.00312 -3.08933 -0.00740 3.00016 3.06995 -0.20567 2.49245 -0.60760 -0.58244 2.60070 0.01262 3.05149 -0.00018 3.13709 -3.13953 -0.00226 0.01425 2.99441 -2.97849 0.00167 -0.87295 2.27851 2.09709 -1.03463 -0.01741 -3.04929 -3.00565 0.24565 0.86142 -2.27711 -2.46961 0.67506 -3.13137 -0.01608 -0.03234 3.08295 3.11935 -0.00201 0.01930 -3.10206 -3.13576 -0.01299 -0.00388 3.11889 3.14030 0.00372 0.00855 -3.12803 0.55587 -2.57353 -2.70491 0.44888 0.02019 -3.09274 -3.09536 0.07489 0.00643 -3.13738 3.12733 -0.01648 0.00486 3.12901 3.11755 -0.04149 -2.65332 -0.53821 1.54376 0.51657 2.63168 -1.56953 -0.00252 3.13578 -3.12536 0.01294 -0.00665 3.13387 3.12990 -0.01277 -0.01832 3.14081 3.12550 0.00144 -3.14156 0.00450 0.00325 -3.13388 -3.13705 0.00007 0.00559 -3.14048 -0.00003 -0.00002 0.00008 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00020 0.00019 0.00012 0.00011 0.00006 0.00012 -0.00003 0.00003 -0.00004 -0.00008 0.00004 0.00001 -0.00001 0.00005 0.00000 0.00005 0.00003 0.00000 0.00003 -0.00001 0.00037 0.00038 0.00022 0.00023 0.00002 -0.00016 -0.00003 -0.00022 -0.00006 -0.00005 -0.00002 -0.00001 -0.00004 0.00005 0.00014 0.00023 -0.00187 -0.00167 -0.00188 -0.00205 -0.00185 -0.00206 -0.00001 -0.00001 -0.00007 -0.00006 -0.00004 -0.00004 0.00000 0.00000 0.00005 -0.00003 0.00004 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00003 2.66952 2.67489 2.69320 2.65265 1.88305 2.63447 1.88229 2.36008 2.36353 2.43828 2.43829 2.63156 2.65480 2.71888 2.57304 2.81042 2.66883 2.79915 2.71518 2.79932 2.66591 2.67434 2.69106 2.68433 2.80507 2.66710 2.06440 2.66337 2.06543 2.67104 2.84185 2.65646 2.06861 2.66053 2.06372 2.66769 2.06737 2.06698 2.66758 2.06499 2.66541 2.06520 1.89643 1.89859 1.96619 2.04691 2.26846 1.82246 2.16993 2.05647 2.05678 1.83890 2.14864 2.28605 1.84704 2.24631 2.17789 2.10821 2.06574 2.10847 2.08875 2.11074 2.08365 1.95003 2.11531 2.21260 2.07519 2.11230 2.09540 2.08417 2.08031 2.11853 2.11351 2.07688 2.09244 2.10679 2.09119 2.08506 2.10234 2.08368 2.09716 2.10507 2.08736 2.09075 2.07950 2.09770 2.10586 2.13309 1.96174 2.18836 2.06909 2.12657 2.08752 2.07366 2.12313 2.08639 2.07483 2.07754 2.13081 2.15171 1.95592 2.17549 1.86691 1.84833 1.96779 1.84571 1.96642 1.95961 0.01141 -3.12724 0.02868 -3.10090 -0.00319 -3.08984 -0.00742 3.00046 3.07044 -0.20487 2.49291 -0.60706 -0.58250 2.60072 0.01275 3.05150 -0.00065 3.13662 -3.13982 -0.00255 0.01434 2.99442 -2.97878 0.00130 -0.87361 2.27784 2.09686 -1.03487 -0.01755 -3.04930 -3.00574 0.24570 0.86162 -2.27691 -2.46948 0.67517 -3.13131 -0.01596 -0.03237 3.08298 3.11930 -0.00209 0.01935 -3.10205 -3.13577 -0.01294 -0.00389 3.11895 3.14034 0.00371 0.00858 -3.12804 0.55624 -2.57314 -2.70469 0.44911 0.02022 -3.09290 -3.09539 0.07467 0.00637 -3.13743 3.12731 -0.01649 0.00482 3.12905 3.11769 -0.04126 -2.65519 -0.53988 1.54188 0.51452 2.62983 -1.57160 -0.00253 3.13577 -3.12542 0.01288 -0.00669 3.13383 3.12989 -0.01277 -0.01826 3.14077 3.12554 0.00139 -3.14156 0.00449 0.00325 -3.13388 -3.13703 0.00010 0.00561 -3.14045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000010 0.005279 0.000881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.524676e-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 1 2 3 4 4 5 5 6 7 8 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 26 26 27 27 30 30 30 25 39 29 40 25 29 12 12 11 13 15 17 28 14 16 17 25 18 19 21 22 29 20 31 23 32 24 30 26 33 27 34 24 35 36 28 37 28 38 1.4127 1.4155 1.425 1.4038 0.9965 1.3941 0.9961 1.2489 1.2507 1.2903 1.2903 1.3926 1.4048 1.4388 1.3616 1.4872 1.4123 1.4812 1.4368 1.4813 1.4107 1.4152 1.4241 1.4205 1.4844 1.4114 1.0924 1.4094 1.093 1.4135 1.5039 1.4057 1.0947 1.4079 1.0921 1.4117 1.094 1.0938 1.4116 1.0927 1.4105 1.0929 -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 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 25 29 11 11 13 10 8 8 9 10 10 14 13 13 17 10 10 18 13 13 21 11 11 14 15 15 20 15 15 23 18 18 24 16 16 26 16 16 27 19 19 24 20 20 23 4 4 6 21 21 28 22 22 28 12 12 26 5 5 7 1 1 1 2 2 3 4 5 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 39 40 13 15 15 17 9 28 28 14 16 16 17 25 25 18 19 19 21 22 22 14 29 29 20 31 31 23 32 32 24 30 30 26 33 33 27 34 34 24 35 35 23 36 36 6 14 14 28 37 37 28 38 38 26 27 27 7 17 17 2 3 20 3 20 20 108.654 108.7777 112.6568 117.2813 129.9678 104.4179 124.3295 117.8258 117.8445 105.3602 123.0984 130.9891 105.8267 128.6979 124.7915 120.788 118.3606 120.8079 119.6717 120.9423 119.3836 111.7294 121.2016 126.7688 118.8996 121.0255 120.0577 119.4134 119.1936 121.3825 121.0943 119.0027 119.8826 120.7104 119.8158 119.4651 120.4556 119.3866 120.1572 120.6117 119.5972 119.791 119.1467 120.1898 120.6559 122.215 112.3942 125.3906 118.55 121.8432 119.6065 118.8124 121.6459 119.5417 118.8789 119.0345 122.0861 123.2823 112.0659 124.6479 106.9635 105.9004 112.7371 105.7561 112.6661 112.2876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 40 40 13 15 11 11 15 15 11 11 13 13 10 10 8 8 9 9 10 10 16 16 10 10 14 14 13 13 25 25 13 13 17 17 10 10 19 19 10 10 18 18 13 13 22 22 13 13 21 21 11 11 14 14 15 15 31 31 15 15 32 32 18 18 30 30 18 18 18 24 24 24 16 16 33 33 16 16 34 34 19 19 35 35 21 21 37 37 22 22 38 4 4 5 5 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 25 25 29 29 11 11 13 13 13 13 15 15 15 15 17 17 28 28 28 28 14 14 14 14 16 16 16 16 17 17 17 17 25 25 25 25 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 29 29 29 29 20 20 20 20 23 23 23 23 24 24 24 24 30 30 30 30 30 30 26 26 26 26 27 27 27 27 24 24 24 24 28 28 28 28 28 28 28 6 14 7 17 17 17 14 16 14 16 18 19 18 19 14 29 26 27 26 27 17 25 17 25 21 22 21 22 11 29 11 29 4 6 4 6 20 31 20 31 23 32 23 32 26 33 26 33 27 34 27 34 5 7 5 7 24 30 24 30 24 35 24 35 23 36 23 36 1 2 3 1 2 3 28 37 28 37 28 38 28 38 20 36 20 36 12 27 12 27 12 26 12 0.6519 -179.1786 1.6398 -177.6727 -0.1789 -177.0054 -0.4239 171.8967 175.8954 -11.784 142.8068 -34.8131 -33.3712 149.0089 0.7228 174.8376 -0.0101 179.742 -179.8818 -0.1297 0.8164 171.5671 -170.6548 0.0959 -50.0165 130.549 120.1545 -59.28 -0.9974 -174.7117 -172.2111 14.0746 49.3556 -130.4685 -141.498 38.678 -179.4145 -0.9214 -1.8532 176.64 178.7253 -0.1153 1.106 -177.7347 -179.6658 -0.7441 -0.2225 178.6992 179.9261 0.2129 0.4901 -179.2231 31.8491 -147.4523 -154.9799 25.7188 1.1571 -177.2012 -177.351 4.2906 0.3682 -179.7589 179.1827 -0.9445 0.2783 179.2788 178.6224 -2.3772 -152.0242 -30.8371 88.4509 29.5972 150.7843 -89.9277 -0.1443 179.667 -179.0699 0.7415 -0.3812 179.5576 179.3298 -0.7314 -1.0494 179.9549 179.078 0.0823 -179.9982 0.2577 0.1861 -179.558 -179.7397 0.004 0.3202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 411.2043095999997 AuxInfo=1/0/N:23,24,19,21,22,26,27,18,16,20,28,15,14,17,13,25,29,30,1,2,3,11,10,12,4,6,5,7,8,9/E:(4,5)(6,7)(19,20,21)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,26.1,28.1,29.1,30.1/rA:40FFFOOO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;;;s10;s8s9;s10;s13;s10;s13;s11s14;s15;s15;s18;s16;s16;s19;s20s23;s4s6s14;s21;s22;s12s26s27;s5s7s17;s1s2s3s20;s18;s19;s21;s22;s23;s24;s26;s27;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168879 0.000000 2.174562 2.174566 0.000000 8.782217 7.388414 7.152085 0.000000 9.612887 8.772514 9.127364 5.739791 0.000000 10.163141 8.987559 8.737400 2.272990 4.572291 0.000000 10.493103 9.394018 9.558917 4.348034 2.272965 2.689189 0.000000 6.978341 6.557144 4.862400 6.481485 10.805389 8.230548 10.235506 0.000000 6.597228 5.625519 4.538509 6.265172 10.805537 8.363866 10.235703 2.195329 0.000000 6.052838 5.252787 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5.187927 6.481534 1.487212 4.288860 5.324676 5.303806 2.807700 6.521763 4.735658 6.451258 5.478130 2.421888 2.426043 7.012132 6.588872 5.559852 1.411630 1.410465 0.000000 9.446830 8.358425 9.166683 4.341693 1.394140 3.267737 1.250724 10.080056 10.002146 3.602628 2.480184 9.378298 3.718140 2.611718 4.863267 5.145135 1.484360 5.966356 5.273549 7.199658 6.046881 5.898868 6.639487 7.502050 3.184363 7.394150 7.274561 7.905087 0.000000 1.412740 1.415495 1.425033 7.985027 8.860278 9.127609 9.275854 6.462006 6.871925 4.989568 6.107114 6.202290 5.498663 6.825935 3.803380 5.096212 7.086203 2.512327 4.321426 1.503873 4.903675 5.478044 3.815608 2.525397 8.022274 5.109873 5.660098 5.473094 8.437948 0.000000 4.006213 2.487103 3.345218 5.305627 6.723437 6.488331 6.769505 5.939550 5.957318 2.726850 3.967453 5.307845 2.912921 4.198701 2.184556 2.673603 4.655751 1.092440 3.450819 2.174833 3.080271 3.122014 3.921737 3.445810 5.343891 3.789144 3.818108 4.087985 6.049613 2.714291 0.000000 6.118398 6.102490 6.079002 6.871428 4.436914 6.519385 5.962576 8.656232 9.416035 2.650173 2.550747 8.420315 3.968385 4.554430 2.169398 4.857471 3.820123 3.438354 1.092982 3.910617 4.802892 6.150492 2.187558 3.448182 5.958699 6.040744 7.163513 7.095085 4.744777 5.414130 4.342940 0.000000 6.324202 5.464137 4.851279 5.100244 6.376918 5.372053 6.739227 4.833410 5.771006 2.934693 4.069952 4.658984 2.722615 3.839345 2.989442 2.185506 4.467578 3.299396 3.691383 4.155580 1.094660 3.447959 4.483563 4.685536 4.674920 2.165226 3.927534 3.415768 5.872018 5.042792 3.450704 4.062585 0.000000 7.317393 5.298242 6.213428 2.435619 6.801431 4.483844 5.733048 5.777086 4.845103 3.917795 4.820751 4.667010 2.736622 3.195729 4.667949 2.175498 4.455251 4.405611 6.058132 5.658220 3.443251 1.092075 7.013595 6.855334 3.300563 3.931084 2.172476 3.420936 5.594568 5.990159 3.505906 6.523020 4.347638 0.000000 4.874261 5.790813 5.343490 8.949186 6.829910 8.904982 8.371994 9.108487 10.119694 4.618152 4.883237 9.085921 5.895159 6.790902 3.429962 6.381937 6.217292 3.923975 2.169414 3.429001 6.016772 7.559930 1.094006 2.173551 8.225083 6.914817 8.296856 7.992867 7.182403 4.696258 5.015504 2.519017 5.293533 8.061961 0.000000 2.515417 4.026463 3.378503 9.320368 8.542662 9.866667 9.620996 8.170501 9.074633 5.355466 6.097471 8.165320 6.368475 7.562565 3.917121 6.398114 7.364912 3.447991 3.443814 2.179267 5.981564 7.254664 2.182633 1.093806 8.952147 6.491761 7.682371 7.319332 8.557148 2.736738 4.344546 4.357859 5.593351 7.809770 2.512953 0.000000 6.651680 5.723128 4.567684 6.280045 8.825985 7.037047 8.897781 2.427786 3.973465 5.207244 6.474440 2.692888 4.698866 5.839490 5.039451 3.460543 6.766409 4.701784 5.799139 5.166244 2.188848 3.931462 6.187629 5.899821 6.317218 1.092745 3.448947 2.170474 8.182542 5.390555 4.534817 6.377103 2.520866 5.023474 6.996344 6.536195 0.000000 7.591170 5.556407 5.981018 4.415199 9.143752 6.396483 8.173050 3.974200 2.431235 5.819082 6.973801 2.693883 4.710714 5.445783 6.181289 3.455465 6.764622 5.528925 7.525711 6.428545 3.925471 2.188854 8.201077 7.727245 5.391803 3.448789 1.092861 2.168823 7.993975 6.275099 4.572697 8.164665 5.020014 2.529988 9.261959 8.500109 4.333435 0.000000 10.248622 8.373132 9.138532 0.996471 6.251938 2.390958 4.537002 7.701198 6.839535 5.299205 5.548368 6.700615 4.012576 3.253132 6.570259 4.132237 4.458741 6.891650 7.728408 8.276245 5.237304 3.724684 8.980957 9.232465 1.964280 5.878479 4.577352 5.576312 4.924465 8.914808 6.258515 7.764071 5.840721 3.182656 9.887442 10.285250 6.842516 4.795596 0.000000 10.649211 9.847148 10.595531 6.229302 0.996067 4.807319 2.403481 11.817801 11.889087 5.098991 3.759752 11.200424 5.509618 4.514391 6.131138 6.957106 3.246226 7.369730 6.137726 8.441975 7.704130 7.814417 7.396808 8.467958 5.021820 9.085484 9.181545 9.726087 1.956984 9.788167 7.641302 5.353874 7.344218 7.543436 7.685483 9.447271 9.775856 9.933818 6.710577 0.000000 0.1728918 0.1138551 0.0758358 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= 305 305 305 305 305 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 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 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= 20100 NPrTT= 106690 LenC2= 16101 LenP2D= 49943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.02D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 301 301 301 301 301 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1604.39339880428 -1602.94971462236 1.443684181919 -1604.05154642266 -1.101831800299 -1602.52700894437 1.524537478294 -1605.04717308696 -2.520164142590 -1605.05221162481 -0.005038537854 -1605.06792891438 -0.015717289568 -1605.06964436064 -0.001715446259 -1605.07151627127 -0.001871910630 -1605.07167162357 -0.000155352299 -1605.07169580779 -0.000024184227 -1605.07170319061 -0.000007382815 -1605.07170606602 -0.000002875412 -1605.07171919529 -0.000013129269 -1605.07172493496 -0.000005739673 -1605.07171889614 0.000006038824 -1605.07172787570 -0.000008979565 -1605.07172824144 -0.000000365737 -1605.07172831020 -0.000000068762 -1605.07172831258 -0.000000002374 -1605.07172831280 -0.000000000227 -1605.07172831287 -0.000000000061 -1605.07172831283 0.000000000040 -1605.07172831 23 1.600519242636e+03 -9.652675761899e+03 3.503319166810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329670 IEndB= 329670 NGot= 939524096 MDV= 939313787 LenX= 939313787 LenY= 939210946 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. -8.05012008e-01 1.66117836e+00 -3.79064710e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 9 9 9 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.022278399 0.032622367 -0.010699334 -0.007603540 -0.007702660 0.045821271 0.012844321 -0.041001542 -0.020527151 0.028686562 0.000733561 0.014110274 0.009469659 0.027891901 -0.003448406 -0.005860780 -0.005188372 -0.006015927 -0.007733912 -0.009872906 0.004125960 0.010914143 -0.012212096 -0.048400546 0.019163630 -0.005620097 0.046682400 0.022491449 0.004583238 -0.000750881 -0.010814534 0.022046313 -0.001521033 0.005950192 -0.003030712 -0.000168985 0.003277319 -0.003694850 0.005032988 -0.000027222 -0.001630569 0.002491457 0.006193202 0.000389122 -0.000876654 0.001414582 -0.004874512 -0.003152942 -0.021246977 -0.000564790 -0.002250226 0.016813845 0.012225793 0.014739074 -0.007917077 0.016513982 -0.013660867 0.000780790 0.009320264 -0.006964925 0.001577284 -0.001553401 -0.007124666 0.005675565 -0.009699414 0.008638819 -0.002021288 0.004101649 -0.001606706 0.011321612 0.011921273 -0.005356255 -0.027171675 -0.020807401 -0.007262053 -0.000255950 -0.002255022 -0.017556938 -0.001067870 0.001928570 0.019879109 -0.023446380 0.014193107 -0.000793117 -0.030151373 -0.008820736 0.004345749 -0.017590891 0.010603372 -0.008828916 -0.004196093 -0.014623065 0.002403833 -0.006105363 -0.004011367 0.001545691 -0.003476855 0.001379339 -0.003145884 -0.003193951 0.001142461 0.002971615 -0.001052960 0.004408519 -0.002249803 0.005388454 0.001737622 0.000533297 0.006352854 -0.003769712 -0.001110910 0.006476312 -0.003450322 0.000439742 -0.006012674 -0.009324195 -0.001415905 -0.010122810 -0.004034713 0.001127750 0.048400546 0.013577306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1605.11946589315 -1605.11956416643 -0.000098273280 -1605.11956395634 0.000000210088 -1605.11956477562 -0.000000819276 -1605.11956488976 -0.000000114143 -1605.11956512608 -0.000000236313 -1605.11956515560 -0.000000029519 -1605.11956515589 -0.000000000298 -1605.11956515613 -0.000000000240 -1605.11956515610 0.000000000034 -1605.11956516 10 1.598147965849e+03 -9.468668420813e+03 3.412848296100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329670 IEndB= 329670 NGot= 939524096 MDV= 939313787 LenX= 939313787 LenY= 939210946 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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-10.170368 -10.066863 -10.062598 -10.005832 -10.004112 -9.995468 -9.984803 -9.977355 -9.976003 -9.968208 -9.964647 -9.958738 -9.958524 -9.957746 -9.956711 -9.956448 -9.955066 -9.953574 -1.203992 -1.130612 -1.122889 -1.122450 -1.039302 -1.035933 -1.019082 -0.967917 -0.958948 -0.955134 -0.856241 -0.842329 -0.816770 -0.796251 -0.754055 -0.751420 -0.729222 -0.728146 -0.678595 -0.666557 -0.661157 -0.648517 -0.601721 -0.599409 -0.593499 -0.579806 -0.561968 -0.553018 -0.537710 -0.531520 -0.530140 -0.518583 -0.500408 -0.489839 -0.485878 -0.481595 -0.474854 -0.471469 -0.462304 -0.453449 -0.443417 -0.439858 -0.436279 -0.431777 -0.431512 -0.426308 -0.421246 -0.407788 -0.406772 -0.404990 -0.403199 -0.387560 -0.384933 -0.381150 -0.377124 -0.374619 -0.370240 -0.363818 -0.361223 -0.357831 -0.354982 -0.351290 -0.350086 -0.309277 -0.301685 -0.299133 -0.288912 -0.284714 -0.283611 -0.280229 -0.273129 -0.269034 -0.265755 -0.257677 -0.253092 -0.250759 -0.248001 -0.154472 -0.115789 -0.107041 -0.101776 -0.082924 -0.077520 -0.065885 -0.038624 0.011367 0.015151 0.021184 0.024927 0.025557 0.031602 0.040305 0.050945 0.061327 0.077199 0.082143 0.092510 0.094881 0.104636 0.107994 0.108836 0.119844 0.127130 0.128077 0.130106 0.138633 0.141862 0.145744 0.148787 0.159487 0.167821 0.174095 0.183295 0.189518 0.192294 0.195122 0.208493 0.212811 0.222977 0.224088 0.227156 0.240202 0.250320 0.253367 0.256546 0.261905 0.266120 0.269306 0.279972 0.281815 0.285909 0.291147 0.294251 0.301016 0.305618 0.309571 0.315165 0.316883 0.321691 0.328090 0.330233 0.332685 0.335941 0.341948 0.348269 0.353034 0.355410 0.362744 0.365824 0.372960 0.377063 0.381825 0.384779 0.389210 0.400064 0.401817 0.407929 0.415757 0.427069 0.430158 0.432204 0.443215 0.451571 0.456915 0.465939 0.471880 0.477015 0.488520 0.493719 0.512261 0.520355 0.525605 0.530772 0.536107 0.545120 0.560828 0.562842 0.575365 0.586882 0.590533 0.593656 0.598148 0.600485 0.613942 0.617786 0.626150 0.639243 0.648388 0.651663 0.655594 0.657306 0.672574 0.680441 0.688694 0.698639 0.709321 0.726523 0.739224 0.742963 0.750637 0.755599 0.760841 0.782943 0.790874 0.797261 0.814608 0.815734 0.826245 0.843658 0.848336 0.858851 0.865923 0.871339 0.880728 0.889442 0.898088 0.905561 0.916989 0.918498 0.934756 0.952509 0.958650 0.968197 0.983551 0.992548 0.994424 1.006400 1.014324 1.020167 1.034346 1.067746 1.072557 1.081582 1.084970 1.093565 1.115073 1.119528 1.133240 1.148072 1.167829 1.195356 1.205989 1.248110 1.249607 1.333887 1.358745 1.376123 1.425397 1.453187 1.480908 1.494017 1.533676 1.556636 1.587437 1.671556 1.730814 1.738716 1.794094 1.839897 2.159370 22.188288 22.250391 22.383818 22.396809 22.473990 22.505803 22.510136 22.521872 22.533675 22.548398 22.581608 22.601759 22.634026 22.660607 22.680375 22.725026 22.735585 22.737036 31.331412 31.459428 31.503010 41.426882 41.435828 41.437870 41.513655 41.534016 41.541361 52.896882 52.917014 53.042903 37.166616 37.166701 37.167092 29.116014 29.115937 29.116144 29.117361 29.116811 29.116987 22.046751 22.044483 22.046643 15.964868 15.956370 15.956276 15.953741 15.955497 15.954538 15.951560 15.953848 15.953191 15.951803 15.952852 15.954514 15.953754 15.954023 15.953880 15.954099 15.955422 15.953902 3.296477 3.868761 2.499511 3.879897 2.468575 2.498388 1.969195 2.819467 2.843313 2.861478 1.675993 1.564793 1.795974 1.752015 1.853608 1.820569 1.729293 1.637951 1.907008 2.164395 1.841752 1.872194 1.577807 1.749588 2.068287 1.933035 1.758429 1.928877 1.449604 2.502104 2.693123 1.789085 2.228866 1.723026 1.414495 1.704210 1.644866 1.807994 1.781211 1.695235 1.703172 1.629701 1.838806 1.347655 1.928425 2.297966 1.455046 1.752349 1.943052 2.855090 2.938942 1.832518 1.963132 1.659478 1.714095 3.111486 2.252487 2.111663 2.088340 3.326240 2.339242 2.186736 1.554992 1.551839 1.622822 2.302354 2.278561 1.743858 1.913274 1.681565 1.516086 2.384748 1.871854 1.808146 2.210426 2.512384 2.253319 2.370834 1.911379 2.101405 1.670472 1.476913 1.805129 2.126887 2.126188 2.046687 3.077293 2.445598 1.687553 3.811558 1.839924 2.476776 2.059467 1.899467 2.414305 2.044978 1.635981 2.164221 1.391997 1.665709 2.108275 1.690872 1.910505 2.495253 1.615169 2.160098 1.864163 2.115815 1.935173 1.691709 1.660357 1.987635 1.758514 1.504906 1.973048 2.075717 1.531057 1.526975 1.557296 1.575291 2.076655 1.637319 1.461110 1.587560 1.911751 1.904949 1.772289 2.132082 1.769833 1.709036 1.517807 1.683831 1.829318 1.716179 1.717241 1.776220 1.926064 1.832499 1.671703 1.688323 1.759060 1.917430 1.710099 1.620115 1.777683 2.036185 2.022874 2.079125 1.770721 1.870236 2.101445 1.854659 2.308039 2.215769 1.971253 1.849772 1.990913 1.888998 1.903181 2.109910 2.141390 1.893687 2.078869 2.506907 2.106022 2.575737 2.558597 2.343241 2.782697 2.340945 2.244044 2.381242 2.431791 2.570665 2.349101 2.294933 2.293695 3.303023 3.099816 2.303031 2.745668 2.562666 2.277901 2.363825 2.012061 2.180150 2.513924 2.382638 2.498024 2.537567 2.392728 2.406878 2.329635 2.486976 2.331717 2.389300 2.320759 2.361470 2.754781 2.616322 2.659123 3.112807 2.934100 2.928308 2.661409 2.771027 2.335075 2.664136 2.745533 2.747897 2.655547 2.912434 2.777744 2.788408 2.836666 2.781739 2.790756 2.911022 2.850428 3.065851 2.987639 2.904195 2.872006 2.839103 2.947536 3.103652 3.059286 2.964652 3.042674 3.091289 3.067371 3.269739 3.235201 2.942192 2.925588 3.343201 3.044228 2.836533 3.001445 3.045109 2.924817 2.740893 2.774379 2.890283 3.051835 2.992061 3.717878 3.346211 3.241624 3.783000 4.133788 4.833037 4.685487 4.701846 5.162503 5.356771 5.275263 6.321218 6.356634 6.456395 57.409388 57.409314 57.394653 57.411359 57.404233 57.402637 57.408016 57.405255 57.407522 57.401548 57.401726 57.393773 57.396443 57.399263 57.400142 57.395320 57.383181 57.383747 80.066629 80.086362 80.049750 105.855347 105.852090 105.854303 105.843206 105.838996 105.838652 135.440661 135.437921 135.432430 1.598147965849D+03 PT26097.400S 2017-09-12T21:18:58.000+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 F F F O O O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.144514 -0.145989 -0.142633 -0.421500 -0.403620 -0.198074 -0.207850 -0.194622 -0.192327 -0.278548 0.029723 0.033510 0.227264 -0.051937 0.508800 0.370092 -0.077598 -0.425108 -0.396044 0.241218 -0.343453 -0.389995 -0.188120 -0.406612 0.093795 -0.355722 -0.360772 0.385478 0.117508 0.250508 0.307096 0.296629 0.263481 0.296706 0.252595 0.278012 0.293912 0.295109 0.393133 0.390467 0.00000 -18.81341 -18.81339 -18.78780 -18.78519 -14.22400 -14.13436 -14.07434 -10.17037 -10.06686 -10.06260 -10.00583 -10.00411 -9.99547 -9.98480 -9.97735 -9.97600 -9.96821 -9.96465 -9.95874 -9.95852 -9.95775 -9.95671 -9.95645 -9.95507 -9.95357 -1.20399 -1.13061 -1.12289 -1.12245 -1.03930 -1.03593 -1.01908 -0.96792 -0.95895 -0.95513 -0.85624 -0.84233 -0.81677 -0.79625 -0.75406 -0.75142 -0.72922 -0.72815 -0.67860 -0.66656 -0.66116 -0.64852 -0.60172 -0.59941 -0.59350 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0.33594 0.34195 0.34827 0.35303 0.35541 0.36274 0.36582 0.37296 0.37706 0.38182 0.38478 0.38921 0.40006 0.40182 0.40793 0.41576 0.42707 0.43016 0.43220 0.44321 0.45157 0.45691 0.46594 0.47188 0.47702 0.48852 0.49372 0.51226 0.52035 0.52560 0.53077 0.53611 0.54512 0.56083 0.56284 0.57536 0.58688 0.59053 0.59366 0.59815 0.60049 0.61394 0.61779 0.62615 0.63924 0.64839 0.65166 0.65559 0.65731 0.67257 0.68044 0.68869 0.69864 0.70932 0.72652 0.73922 0.74296 0.75064 0.75560 0.76084 0.78294 0.79087 0.79726 0.81461 0.81573 0.82624 0.84366 0.84834 0.85885 0.86592 0.87134 0.88073 0.88944 0.89809 0.90556 0.91699 0.91850 0.93476 0.95251 0.95865 0.96820 0.98355 0.99255 0.99442 1.00640 1.01432 1.02017 1.03435 1.06775 1.07256 1.08158 1.08497 1.09356 1.11507 1.11953 1.13324 1.14807 1.16783 1.19536 1.20599 1.24811 1.24961 1.33389 1.35874 1.37612 1.42540 1.45319 1.48091 1.49402 1.53368 1.55664 1.58744 1.67156 1.73081 1.73872 1.79409 1.83990 2.15937 22.18829 22.25039 22.38382 22.39681 22.47399 22.50580 22.51014 22.52187 22.53367 22.54840 22.58161 22.60176 22.63403 22.66061 22.68038 22.72503 22.73558 22.73704 31.33141 31.45943 31.50301 41.42688 41.43583 41.43787 41.51366 41.53402 41.54136 52.89688 52.91701 53.04290 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 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5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13103 0.86123 1.03114 0.91163 1.34509 1.16632 1.39830 0.45198 0.36442 0.49793 1.13103 0.86124 1.03058 0.91395 1.41796 1.33825 1.15323 0.49784 0.46224 0.35668 1.13105 0.86123 1.03195 0.91315 1.28199 1.30565 1.31588 0.42189 0.44638 0.45064 1.13237 0.85936 0.95346 0.89883 1.21480 1.04556 1.18234 0.45202 0.26542 0.42308 1.13238 0.85935 0.95680 0.89402 1.05687 1.16817 1.21583 0.26754 0.39876 0.44887 1.13257 0.85910 0.98014 0.86416 1.03925 1.23679 1.08960 0.26034 0.39552 0.34698 1.13256 0.85911 0.97924 0.86619 1.22715 1.09760 1.04120 0.36354 0.33997 0.31106 1.13277 0.85881 0.99254 0.93087 1.15880 1.17675 0.94806 0.36181 0.40062 0.23681 1.13277 0.85881 0.99247 0.93101 1.24417 1.01098 1.02851 0.40775 0.31188 0.28011 1.15929 0.83082 0.83365 0.76869 0.94572 0.98268 1.11547 0.11289 0.17586 0.41724 1.16009 0.82985 0.91220 0.85641 0.79318 1.11869 0.89905 -0.03852 0.21819 0.26513 1.15967 0.83046 0.89507 0.64550 0.99157 0.97081 0.94565 0.21300 0.23542 0.08500 1.17433 0.81385 0.75679 0.37488 0.94358 0.80114 0.83658 -0.15300 -0.02365 0.20560 1.17423 0.81386 0.74474 0.51286 0.89082 0.89737 0.85462 -0.05137 -0.03337 0.22089 1.17434 0.81406 0.76501 0.29686 0.86129 0.85180 0.87470 -0.13179 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0.76968 0.37559 0.79264 0.83442 0.93970 0.00462 0.07687 -0.16382 1.17458 0.81385 0.80185 0.24235 0.90169 0.77540 0.77846 0.15255 0.10970 0.11841 1.17488 0.81370 0.81319 0.37278 0.86560 0.68869 0.73006 0.10215 0.09441 0.09185 0.50961 0.19200 0.50806 0.19813 0.51366 0.21920 0.50932 0.19946 0.51303 0.23878 0.51041 0.21711 0.50540 0.20173 0.50564 0.20197 0.46969 0.13944 0.47167 0.13802 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 F F F O O O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.159070 -0.162996 -0.159810 -0.427249 -0.398570 -0.204462 -0.217633 -0.197844 -0.198484 -0.342316 -0.014275 0.027852 0.269903 -0.024667 0.468575 0.312302 -0.025636 -0.453131 -0.380504 0.323004 -0.326194 -0.330783 -0.190505 -0.360915 0.098500 -0.357948 -0.370569 0.381917 0.131146 0.252682 0.298398 0.293809 0.267139 0.291217 0.248190 0.272485 0.292868 0.292394 0.390872 0.390309 0.00000 -1.14831964e+00 1.40998810e+00 -5.74308878e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9187 3.5838 -1.4597 4.8470 -208.0200 -164.9449 -166.1699 5.3313 0.4091 -16.1936 -28.3084 14.7667 13.5417 5.3313 0.4091 -16.1936 -155.1915 59.8700 -15.7933 -84.4974 140.5352 -18.2749 2.2038 -1.9097 -10.0926 -12.1731 -9297.5795 -5944.9317 -951.8748 -330.3977 391.1646 436.5958 -209.0275 195.3374 75.9736 -2954.7746 -1804.3582 -1114.9638 -71.8650 -50.6502 12.5391 0 -1605.1195652 6.12E-9 1.781E-5 -21.0466219,10.9786704,10.0679515,3.9636642,0.3041606,-12.0395814 C01 [X(C18H10F3N3O6)] -1.1483196 1.4099881 -0.5743089 @ -0.000007524 -0.000028727 -0.000010183 0.000003634 0.000000179 -0.000022252 0.000048323 -0.000046805 -0.000042225 -0.000039436 0.000011166 -0.000029681 0.000001328 -0.000012980 0.000012131 -0.000012803 0.000002353 -0.000010105 0.000002008 0.000003997 0.000005061 -0.000000393 -0.000012428 -0.000004508 0.000004663 -0.000009506 -0.000002233 -0.000004418 0.000012718 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-0.000000822 -0.000000095 0.000001526 0.000000828 -0.000003144 0.000005367 0.000002739 0.000002151 0.000002500 0.000004893 0.000001315 411.2043095999997 AuxInfo=1/0/N:23,24,19,21,22,26,27,18,16,20,28,15,14,17,13,25,29,30,1,2,3,11,10,12,4,6,5,7,8,9/E:(4,5)(6,7)(19,20,21)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,26.1,28.1,29.1,30.1/rA:40FFFOOO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;;;s10;s8s9;s10;s13;s10;s13;s11s14;s15;s15;s18;s16;s16;s19;s20s23;s4s6s14;s21;s22;s12s26s27;s5s7s17;s1s2s3s20;s18;s19;s21;s22;s23;s24;s26;s27;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000178904 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H10F3N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 411.2043095999997 0 1 AuxInfo=1/0/N:23,24,19,21,22,26,27,18,16,20,28,15,14,17,13,25,29,30,1,2,3,11,10,12,4,6,5,7,8,9/E:(4,5)(6,7)(19,20,21)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,26.1,28.1,29.1,30.1/rA:40FFFOOO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;;;s10;s8s9;s10;s13;s10;s13;s11s14;s15;s15;s18;s16;s16;s19;s20s23;s4s6s14;s21;s22;s12s26s27;s5s7s17;s1s2s3s20;s18;s19;s21;s22;s23;s24;s26;s27;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21609.inp" -scrdir="/scratch/" chk=000178904-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 000178904 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 19 19 19 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000129 0.000044 0.120232 0.027015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.853304e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2852.5525606980 320 760 320 107 107 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 0 411.2043095999997 AuxInfo=1/0/N:23,24,19,21,22,26,27,18,16,20,28,15,14,17,13,25,29,30,1,2,3,11,10,12,4,6,5,7,8,9/E:(4,5)(6,7)(19,20,21)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,26.1,28.1,29.1,30.1/rA:40FFFOOO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;;;s10;s8s9;s10;s13;s10;s13;s11s14;s15;s15;s18;s16;s16;s19;s20s23;s4s6s14;s21;s22;s12s26s27;s5s7s17;s1s2s3s20;s18;s19;s21;s22;s23;s24;s26;s27;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272961 0.000000 2.264873 2.264911 0.000000 9.304576 7.468896 8.272608 0.000000 9.751061 8.960941 9.632332 5.672724 0.000000 10.408800 8.904681 9.438309 2.323690 4.377137 0.000000 10.313798 9.038319 10.007532 4.135356 2.328450 3.083973 0.000000 7.630630 6.476865 5.397607 7.313036 10.898052 8.515973 10.618079 0.000000 8.081463 6.402388 6.083521 6.557187 11.037288 8.246985 10.308722 2.281984 0.000000 6.112778 5.115105 5.595218 4.351727 4.134422 4.568618 4.554125 7.204314 7.449076 0.000000 7.089964 6.237530 6.844668 4.668436 2.798620 4.366863 3.584688 8.524964 8.732204 1.392567 0.000000 7.455743 5.967924 5.344297 6.317882 10.309602 7.760979 9.814658 1.290286 1.290286 6.644567 7.955080 0.000000 6.774015 5.389257 5.897765 3.072591 4.610723 3.638897 4.390442 6.476462 6.483082 1.404847 2.328099 5.776059 0.000000 8.056055 6.640164 7.296477 2.397794 3.730351 2.428358 3.096064 7.548393 7.393738 2.240384 2.316673 6.788365 1.412307 0.000000 4.827073 4.208356 4.487567 5.605586 5.163633 5.978110 5.875144 7.059828 7.524886 1.438773 2.417859 6.645998 2.576897 3.656954 0.000000 6.480476 4.931118 5.179924 3.293867 6.060369 4.351299 5.713969 5.028494 5.028587 2.537789 3.729896 4.294911 1.481245 2.633062 3.150138 0.000000 8.169782 7.039125 7.737739 3.676515 2.387842 3.114568 2.424585 8.680583 8.681970 2.176559 1.361591 8.004844 2.272869 1.436823 3.529775 3.730410 0.000000 3.679404 2.816712 3.258791 5.921279 6.423798 6.763361 6.846027 6.400688 6.742266 2.477527 3.636712 5.949181 3.135652 4.412674 1.410738 3.166177 4.590106 0.000000 5.052206 5.046163 5.016149 6.789549 5.195203 6.801291 6.424033 7.973039 8.702016 2.450968 2.847897 7.729152 3.753624 4.628128 1.415190 4.414089 4.149995 2.457227 0.000000 2.428947 2.430209 2.432673 7.313017 7.502892 8.142932 8.135317 6.741558 7.293223 3.756788 4.784469 6.474795 4.522383 5.801334 2.430349 4.427670 5.874034 1.411364 2.817971 0.000000 6.275365 5.064450 4.669520 4.506502 6.759352 5.218430 6.764231 4.177871 4.802279 3.125214 4.381910 3.779730 2.512067 3.698745 3.308336 1.424069 4.610086 3.284741 4.315162 4.254781 0.000000 6.863393 4.969704 5.510549 2.994539 6.991732 4.720476 6.220193 4.806236 4.183211 3.688731 4.796873 3.784343 2.524988 3.337768 4.271914 1.420477 4.606380 3.956122 5.630768 5.146779 2.455764 0.000000 4.220088 4.827230 4.518802 8.027956 6.488837 8.176516 7.783384 8.249628 9.129898 3.742585 4.221053 8.137974 4.970972 5.967117 2.438911 5.390064 5.539534 2.830028 1.409405 2.436063 5.096777 6.516786 0.000000 2.829823 3.685708 3.284968 8.265718 7.545128 8.778189 8.559207 7.679843 8.493140 4.261687 5.033140 7.572476 5.292120 6.470897 2.823337 5.404145 6.283308 2.459749 2.450630 1.413463 5.076016 6.322508 1.411685 0.000000 9.310053 7.718754 8.370054 1.403782 4.437396 1.248886 3.159005 7.753990 7.378459 3.690176 3.727117 6.918187 2.608635 1.481333 5.078200 3.310248 2.586063 5.714978 6.069347 7.116321 4.375774 3.599986 7.403446 7.866598 0.000000 6.465325 5.229137 4.509538 5.276111 8.150239 6.224245 8.037333 2.772886 3.651296 4.481302 5.773416 2.496467 3.807227 4.948078 4.485289 2.459420 5.970996 4.131126 5.453662 4.834555 1.405731 2.839091 6.006814 5.737788 5.405956 0.000000 7.034499 5.130106 5.373479 4.055939 8.346567 5.814021 7.584667 3.651384 2.775958 4.891995 6.095925 2.497469 3.815215 4.683961 5.237898 2.455059 5.969054 4.681224 6.547659 5.634715 2.832978 1.407902 7.254069 6.866748 4.798532 2.469287 0.000000 6.833191 5.245711 4.876159 5.067561 8.833305 6.462479 8.372928 2.380775 2.381008 5.187927 6.481533 1.487212 4.288860 5.324676 5.303806 2.807700 6.521763 4.735658 6.451258 5.478130 2.421888 2.426042 7.012133 6.588872 5.559851 1.411631 1.410464 0.000000 9.446829 8.358425 9.166683 4.341693 1.394140 3.267737 1.250724 10.080057 10.002147 3.602628 2.480183 9.378298 3.718140 2.611718 4.863266 5.145135 1.484359 5.966355 5.273550 7.199658 6.046881 5.898868 6.639487 7.502050 3.184364 7.394150 7.274561 7.905087 0.000000 1.412739 1.415496 1.425033 7.985028 8.860278 9.127609 9.275854 6.462006 6.871925 4.989568 6.107114 6.202290 5.498663 6.825935 3.803380 5.096212 7.086203 2.512328 4.321426 1.503874 4.903675 5.478043 3.815608 2.525398 8.022274 5.109874 5.660099 5.473094 8.437948 0.000000 4.006212 2.487103 3.345218 5.305627 6.723437 6.488331 6.769505 5.939550 5.957318 2.726850 3.967454 5.307844 2.912922 4.198701 2.184556 2.673603 4.655752 1.092441 3.450819 2.174833 3.080270 3.122013 3.921737 3.445811 5.343891 3.789144 3.818108 4.087984 6.049613 2.714292 0.000000 6.118398 6.102490 6.079002 6.871428 4.436913 6.519385 5.962576 8.656232 9.416035 2.650174 2.550747 8.420315 3.968385 4.554430 2.169398 4.857471 3.820123 3.438354 1.092981 3.910617 4.802892 6.150493 2.187558 3.448181 5.958700 6.040745 7.163514 7.095086 4.744777 5.414130 4.342940 0.000000 6.324202 5.464137 4.851280 5.100244 6.376918 5.372053 6.739226 4.833410 5.771005 2.934693 4.069952 4.658984 2.722616 3.839344 2.989442 2.185506 4.467579 3.299396 3.691383 4.155581 1.094659 3.447959 4.483563 4.685536 4.674919 2.165226 3.927534 3.415768 5.872019 5.042793 3.450704 4.062585 0.000000 7.317392 5.298242 6.213428 2.435620 6.801430 4.483845 5.733047 5.777086 4.845103 3.917794 4.820751 4.667010 2.736621 3.195729 4.667948 2.175498 4.455252 4.405611 6.058132 5.658220 3.443251 1.092075 7.013595 6.855334 3.300563 3.931085 2.172476 3.420936 5.594568 5.990159 3.505905 6.523020 4.347638 0.000000 4.874261 5.790814 5.343491 8.949186 6.829909 8.904982 8.371993 9.108487 10.119693 4.618152 4.883237 9.085921 5.895160 6.790901 3.429961 6.381937 6.217292 3.923975 2.169413 3.429001 6.016771 7.559930 1.094006 2.173551 8.225083 6.914817 8.296856 7.992867 7.182402 4.696258 5.015504 2.519016 5.293533 8.061960 0.000000 2.515416 4.026463 3.378504 9.320369 8.542661 9.866667 9.620996 8.170501 9.074633 5.355466 6.097472 8.165320 6.368476 7.562565 3.917121 6.398114 7.364912 3.447991 3.443813 2.179267 5.981564 7.254663 2.182634 1.093806 8.952147 6.491761 7.682371 7.319332 8.557148 2.736738 4.344547 4.357859 5.593351 7.809769 2.512954 0.000000 6.651680 5.723128 4.567683 6.280046 8.825985 7.037047 8.897780 2.427785 3.973464 5.207244 6.474440 2.692887 4.698866 5.839490 5.039452 3.460544 6.766410 4.701783 5.799139 5.166244 2.188848 3.931462 6.187629 5.899821 6.317218 1.092744 3.448947 2.170474 8.182542 5.390555 4.534817 6.377104 2.520866 5.023474 6.996344 6.536195 0.000000 7.591170 5.556407 5.981019 4.415200 9.143753 6.396484 8.173050 3.974200 2.431235 5.819082 6.973802 2.693883 4.710714 5.445783 6.181290 3.455466 6.764623 5.528925 7.525711 6.428545 3.925472 2.188855 8.201078 7.727246 5.391803 3.448790 1.092861 2.168823 7.993976 6.275099 4.572697 8.164666 5.020015 2.529988 9.261959 8.500110 4.333435 0.000000 10.248622 8.373132 9.138532 0.996471 6.251939 2.390959 4.537003 7.701198 6.839534 5.299206 5.548368 6.700615 4.012575 3.253132 6.570259 4.132236 4.458742 6.891650 7.728408 8.276245 5.237304 3.724684 8.980957 9.232465 1.964280 5.878479 4.577352 5.576312 4.924466 8.914808 6.258514 7.764072 5.840721 3.182656 9.887442 10.285250 6.842516 4.795596 0.000000 10.649211 9.847149 10.595532 6.229302 0.996067 4.807319 2.403481 11.817801 11.889087 5.098992 3.759752 11.200424 5.509618 4.514392 6.131138 6.957106 3.246226 7.369731 6.137726 8.441975 7.704130 7.814418 7.396808 8.467959 5.021821 9.085485 9.181546 9.726087 1.956984 9.788167 7.641303 5.353875 7.344218 7.543436 7.685483 9.447272 9.775857 9.933818 6.710578 0.000000 C18H10F3N3O6 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 0 411.2043095999997 AuxInfo=1/0/N:23,24,19,21,22,26,27,18,16,20,28,15,14,17,13,25,29,30,1,2,3,11,10,12,4,6,5,7,8,9/E:(4,5)(6,7)(19,20,21)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,26.1,28.1,29.1,30.1/rA:40FFFOOO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;;;s10;s8s9;s10;s13;s10;s13;s11s14;s15;s15;s18;s16;s16;s19;s20s23;s4s6s14;s21;s22;s12s26s27;s5s7s17;s1s2s3s20;s18;s19;s21;s22;s23;s24;s26;s27;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1728918 0.1138551 0.0758358 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= 20100 NPrTT= 106690 LenC2= 16101 LenP2D= 49943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.02D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 301 301 301 301 301 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1604.43520804359 -1604.39174648038 0.043461563210 -1597.78441889795 6.607327582433 -1604.46239440909 -6.677975511142 -1604.92421015513 -0.461815746036 -1604.67801614417 0.246194010962 -1605.06790627753 -0.389890133363 -1605.01767291936 0.050233358170 -1605.09642815784 -0.078755238485 -1605.11917070809 -0.022742550243 -1605.11950120877 -0.000330500689 -1605.11960822403 -0.000107015255 -1605.11963620112 -0.000027977094 -1605.11956607504 0.000070126081 -1605.11956658757 -0.000000512528 -1605.11956246366 0.000004123912 -1605.11957150406 -0.000009040406 -1605.11957356651 -0.000002062451 -1605.11957371842 -0.000000151902 -1605.11957372784 -0.000000009420 -1605.11957372827 -0.000000000434 -1605.11957372841 -0.000000000142 -1605.11957372837 0.000000000045 -1605.11957373 23 1.598147933755e+03 -9.468668292242e+03 3.412848224060e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330190 IEndB= 330190 NGot= 939524096 MDV= 939313267 LenX= 939313267 LenY= 939210426 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= 939523372 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= 680000000 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= 2.28D-14 1.00D-09 XBig12= 8.21D+02 1.01D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 3.86D+02 3.99D+00. 120 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 1.15D+00 8.87D-02. 120 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.80D-03 3.22D-03. 115 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 4.99D-07 5.63D-05. 37 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 7.75D-11 1.10D-06. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 2.93D-14 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 635 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.482 -20.665 267.913 9.724 42.889 164.693 626.831 -35.057 507.055 26.182 147.929 406.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7573.700S 2017-09-12T21:50:46.000+02:00 -24.32131 -24.32106 -24.31408 -18.83319 -18.82735 -18.81341 -18.81339 -18.78780 -18.78518 -14.22400 -14.13436 -14.07435 -10.17037 -10.06687 -10.06259 -10.00584 -10.00410 -9.99547 -9.98481 -9.97736 -9.97599 -9.96822 -9.96464 -9.95873 -9.95853 -9.95775 -9.95672 -9.95644 -9.95505 -9.95359 -1.20399 -1.13061 -1.12289 -1.12245 -1.03930 -1.03593 -1.01908 -0.96792 -0.95895 -0.95513 -0.85623 -0.84234 -0.81676 -0.79625 -0.75406 -0.75142 -0.72922 -0.72815 -0.67860 -0.66655 -0.66116 -0.64852 -0.60172 -0.59941 -0.59350 -0.57981 -0.56197 -0.55302 -0.53771 -0.53152 -0.53014 -0.51858 -0.50041 -0.48984 -0.48587 -0.48160 -0.47486 -0.47147 -0.46231 -0.45345 -0.44342 -0.43986 -0.43628 -0.43178 -0.43151 -0.42631 -0.42125 -0.40779 -0.40677 -0.40499 -0.40320 -0.38756 -0.38493 -0.38115 -0.37712 -0.37462 -0.37024 -0.36381 -0.36122 -0.35783 -0.35498 -0.35129 -0.35009 -0.30928 -0.30169 -0.29913 -0.28891 -0.28471 -0.28361 -0.28023 -0.27313 -0.26904 -0.26576 -0.25768 -0.25309 -0.25076 -0.24800 -0.15448 -0.11579 -0.10704 -0.10178 -0.08293 -0.07752 -0.06589 -0.03863 0.01136 0.01515 0.02118 0.02492 0.02557 0.03160 0.04030 0.05094 0.06135 0.07720 0.08214 0.09249 0.09488 0.10463 0.10800 0.10883 0.11985 0.12713 0.12808 0.13011 0.13864 0.14186 0.14573 0.14877 0.15948 0.16782 0.17408 0.18330 0.18951 0.19229 0.19512 0.20847 0.21280 0.22297 0.22411 0.22716 0.24018 0.25031 0.25336 0.25655 0.26190 0.26612 0.26931 0.27995 0.28180 0.28590 0.29114 0.29425 0.30103 0.30564 0.30958 0.31515 0.31685 0.32169 0.32810 0.33023 0.33269 0.33594 0.34196 0.34830 0.35301 0.35541 0.36275 0.36585 0.37295 0.37706 0.38182 0.38478 0.38922 0.40007 0.40180 0.40792 0.41576 0.42707 0.43016 0.43221 0.44321 0.45155 0.45691 0.46594 0.47190 0.47701 0.48852 0.49371 0.51223 0.52035 0.52561 0.53076 0.53610 0.54512 0.56083 0.56282 0.57536 0.58688 0.59053 0.59365 0.59814 0.60049 0.61395 0.61778 0.62613 0.63922 0.64839 0.65164 0.65559 0.65729 0.67255 0.68042 0.68870 0.69864 0.70933 0.72650 0.73923 0.74297 0.75063 0.75560 0.76084 0.78293 0.79086 0.79724 0.81460 0.81572 0.82623 0.84366 0.84835 0.85885 0.86592 0.87134 0.88073 0.88943 0.89809 0.90556 0.91698 0.91850 0.93477 0.95251 0.95865 0.96819 0.98355 0.99256 0.99442 1.00642 1.01432 1.02019 1.03433 1.06774 1.07255 1.08157 1.08496 1.09357 1.11508 1.11954 1.13323 1.14807 1.16784 1.19533 1.20598 1.24809 1.24960 1.33386 1.35873 1.37610 1.42540 1.45318 1.48090 1.49399 1.53368 1.55663 1.58744 1.67156 1.73082 1.73872 1.79408 1.83990 2.15937 22.18829 22.25039 22.38382 22.39680 22.47399 22.50580 22.51014 22.52188 22.53367 22.54839 22.58160 22.60177 22.63402 22.66062 22.68037 22.72502 22.73558 22.73704 31.33141 31.45943 31.50301 41.42688 41.43583 41.43787 41.51366 41.53402 41.54136 52.89688 52.91701 53.04290 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 F F F O O O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.159057 -0.163007 -0.159814 -0.427272 -0.398570 -0.204458 -0.217637 -0.197845 -0.198489 -0.342255 -0.014219 0.027830 0.269853 -0.024757 0.468614 0.312191 -0.025645 -0.453367 -0.380531 0.323068 -0.326116 -0.330747 -0.190560 -0.360831 0.098563 -0.358013 -0.370603 0.382058 0.131143 0.252679 0.298512 0.293818 0.267131 0.291153 0.248216 0.272482 0.292882 0.292422 0.390869 0.390308 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 F F F O O O O O O N N N C C C C C C C C C C C C C C C C C C -0.159057 -0.163007 -0.159814 -0.036403 -0.008263 -0.204458 -0.217637 -0.197845 -0.198489 -0.342255 -0.014219 0.027830 0.269853 -0.024757 0.468614 0.312191 -0.025645 -0.154854 -0.086713 0.323068 -0.058985 -0.039594 0.057656 -0.088349 0.098563 -0.065131 -0.078180 0.382058 0.131143 0.252679 0.00000 1.02673853e+00 -1.50370154e+00 -5.66135084e-01 3.34482253e+02 -2.06648094e+01 2.67913401e+02 9.72379260e+00 4.28888195e+01 1.64693423e+02 -5.1708 -4.0709 -1.6683 -0.0004 0.0002 0.0005 10.2634 17.8106 19.5554 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 10.0959 17.7940 19.5093 27.8404 32.5765 39.5171 52.6911 61.3829 67.8889 87.8034 119.1068 128.2002 131.1106 139.9021 146.0655 182.9102 206.4791 215.1055 237.3432 242.6053 283.0591 303.6881 313.3363 328.6436 342.7727 358.9428 378.5170 400.9583 410.4279 429.9775 448.8225 472.7717 481.5958 506.5284 511.9104 523.8903 538.0149 568.1375 593.0354 606.7941 611.0790 624.4810 640.0198 645.2168 654.0687 661.0429 669.6558 690.2667 694.0497 698.1659 719.0574 735.1740 759.8784 785.5862 789.5727 813.0847 814.5240 852.0894 870.7874 911.9277 933.8226 959.0768 985.1426 987.3219 988.7372 990.2499 994.9483 996.1986 1008.8554 1014.8855 1031.2120 1047.3998 1090.2237 1094.1825 1106.8582 1114.6834 1126.7253 1155.7834 1187.7316 1188.8213 1219.6053 1239.7722 1267.3013 1277.0270 1303.5114 1313.1383 1330.7371 1346.7125 1365.1745 1389.8096 1393.9310 1407.0876 1415.8038 1444.1626 1470.1897 1478.3953 1487.5580 1537.8385 1589.7277 1600.5992 1610.2286 1621.8329 1646.2893 1667.0128 3152.7703 3157.0021 3174.9910 3177.2099 3181.3939 3187.4627 3187.6272 3195.5195 3505.0816 3514.5475 17.5656 10.9328 10.5905 9.0933 8.3330 8.5420 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