Gaussian 09 GINC-KIMIK2030 CBGUSER 000148524 EM64L-G09RevD.01 23-Jul-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 396.18459999999976 0 1 AuxInfo=1/0/N:29,28,25,22,23,27,18,16,17,26,21,24,19,20,11,10,15,14,12,13,1,8,9,6,7,2,4,3,5/E:(4,5)(13,14)(19,20)(22,23)(24,25)(26,27,28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:39O1O1O1O1O1O1O1O1O1NN2NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;;s1;s10;s2s4;s3s5;s6s7;s8s9;;s10;;s12s16;s13s16;s11s18;s17s19;s17s20;s14s18;s21;s15s25;s24s26;s16;s18;s22;s23;s25;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2564.inp" -scrdir="/scratch/" chk=000148524.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 000148524 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 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 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 (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 1 2 3 4 5 6 7 8 9 10 10 11 12 13 14 15 16 16 16 17 17 18 18 18 19 20 21 22 23 24 25 25 26 27 28 28 28 29 29 29 10 12 13 12 13 14 14 15 15 11 17 21 19 20 24 26 19 20 28 22 23 21 24 29 22 23 25 30 31 27 26 32 27 33 34 35 36 37 38 39 1.2792 1.2534 1.2535 1.2535 1.2535 1.2536 1.2535 1.2547 1.2547 1.2801 1.4562 1.4007 1.4227 1.4227 1.4226 1.4201 1.3949 1.3949 1.4986 1.3787 1.3786 1.395 1.3948 1.4974 1.3948 1.3949 1.3948 1.0864 1.0864 1.3948 1.3948 1.088 1.3949 1.0874 1.095 1.0956 1.083 1.095 1.0956 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 11 10 2 2 4 3 3 5 6 6 7 8 8 9 19 19 20 10 10 22 21 21 24 12 12 16 13 13 16 11 11 18 17 17 19 17 17 20 14 14 18 21 21 26 15 15 25 24 24 26 16 16 16 34 34 35 18 18 18 37 37 38 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 28 28 28 29 29 29 29 29 29 11 17 17 21 4 19 19 5 20 20 7 24 24 9 26 26 20 28 28 22 23 23 24 29 29 16 22 22 16 23 23 18 25 25 19 30 30 20 31 31 18 27 27 26 32 32 25 27 27 26 33 33 34 35 36 35 36 36 37 38 39 38 39 39 125.5454 118.6705 115.781 118.1332 122.245 118.8735 118.8815 122.2434 118.8775 118.8791 122.2355 118.8785 118.886 122.0388 118.9788 118.9824 119.9942 120.0021 120.0037 118.811 118.8109 122.3781 119.9931 119.6548 120.3521 121.0863 118.9042 120.0095 121.0921 118.9102 119.9977 120.878 119.1159 120.0061 118.8049 120.3499 120.8386 118.8155 119.9416 121.2404 121.039 118.9552 120.0058 119.9931 118.5537 121.4532 119.9873 120.0072 120.0056 119.9963 120.2296 119.7742 111.208 109.2185 123.4198 111.7395 107.8744 91.7868 112.5406 111.6725 111.6624 103.5933 104.2965 112.5991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 17 1 1 11 11 10 10 2 2 4 4 3 3 5 5 6 6 7 7 8 8 9 9 20 20 28 28 19 19 28 28 19 19 19 20 20 20 10 10 23 23 10 10 22 22 24 24 29 29 21 21 29 29 21 21 21 24 24 24 12 12 16 16 13 13 16 16 11 11 18 18 14 14 18 18 21 21 32 32 15 15 25 25 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 11 11 17 17 17 17 21 21 19 19 19 19 20 20 20 20 24 24 24 24 26 26 26 26 19 19 19 19 20 20 20 20 28 28 28 28 28 28 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 29 29 29 29 29 29 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 26 26 26 26 27 27 27 27 21 21 22 23 22 23 18 25 16 22 16 22 16 23 16 23 18 27 18 27 25 27 25 27 12 22 12 22 13 23 13 23 34 35 36 34 35 36 19 30 19 30 20 31 20 31 11 25 11 25 14 27 14 27 37 38 39 37 38 39 17 30 17 30 17 31 17 31 26 32 26 32 26 33 26 33 15 27 15 27 24 33 24 33 -0.4186 -179.7646 150.6079 -29.3384 -29.9986 150.0552 -90.0003 89.9941 179.9954 -0.0038 -0.0204 179.9804 179.9998 0.0108 -0.0323 179.9787 179.9896 -0.01 -0.026 179.9744 -0.0028 -179.9999 179.9752 -0.0219 -179.9983 0.001 0.0486 -179.9521 -179.9861 0.0028 -0.033 179.9559 104.2303 -131.9893 -26.3492 -75.7229 48.0576 153.6977 -179.9424 -0.8671 0.0019 179.0772 179.9461 -0.6192 0.0018 179.4365 -179.9951 0.0106 -0.0065 179.9992 179.9927 -0.0077 0.0042 -179.9962 -1.234 -117.2588 115.6723 178.7545 62.7298 -64.3392 179.996 0.9254 -0.0033 -179.0739 179.985 0.5579 -0.0041 -179.4312 -179.9991 0.0322 -0.0047 -179.9734 179.9985 0.0096 -0.0011 -179.99 179.9988 -0.0041 -0.0334 179.9636 -179.9959 -0.007 0.007 179.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 234 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 39 39 39 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= 18915 NPrTT= 100320 LenC2= 14284 LenP2D= 44357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.33D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00425 0.00477 0.00776 0.00876 0.01345 0.01425 0.01527 0.01618 0.01797 0.01916 0.01936 0.01945 0.01960 0.01981 0.02056 0.02115 0.02156 0.02166 0.02170 0.02214 0.02253 0.02273 0.02330 0.02413 0.02697 0.05652 0.06167 0.07065 0.07262 0.07392 0.07450 0.09432 0.09597 0.09801 0.11181 0.15126 0.15691 0.15842 0.15957 0.15996 0.16008 0.16018 0.16029 0.16051 0.16186 0.22192 0.23322 0.23463 0.23500 0.23543 0.24339 0.24539 0.24779 0.24892 0.24968 0.24981 0.24997 0.24999 0.25001 0.25008 0.25010 0.25021 0.25103 0.25532 0.26988 0.29475 0.32306 0.32720 0.33103 0.33614 0.33843 0.34128 0.34181 0.34315 0.35045 0.35117 0.35233 0.35346 0.35379 0.37233 0.38100 0.39817 0.40855 0.41310 0.41996 0.42216 0.42322 0.43376 0.44661 0.45339 0.45544 0.46210 0.46394 0.47133 0.48177 0.49122 0.52449 0.63408 0.69102 0.74038 0.74472 0.79205 0.81316 0.81495 0.81803 0.81855 0.81931 0.81962 0.83931 0.86959 RFO step: Lambda=-1.79088112D-07. 1 2 3 0.00141007 0.00000124 0.00000000 0.00000113 0.00000053 0.00000053 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 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 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 2.47599 2.43580 2.43528 2.43391 2.43440 2.43647 2.43624 2.43646 2.43409 2.50214 2.78600 2.70222 2.82310 2.82228 2.82193 2.81096 2.69806 2.69546 2.85855 2.65462 2.65202 2.71725 2.69368 2.85166 2.65807 2.65940 2.67222 2.06316 2.06485 2.66028 2.65276 2.06497 2.65217 2.06471 2.08675 2.07835 2.07869 2.08515 2.07881 2.08829 2.22286 2.05018 2.00994 2.05588 2.17478 2.04497 2.06303 2.17547 2.04456 2.06274 2.16862 2.04840 2.06585 2.17712 2.05221 2.05386 1.98625 2.14786 2.14734 2.11193 2.05689 2.11436 2.01667 2.10333 2.15989 2.11130 2.00374 2.16813 2.11066 2.00500 2.16752 2.16503 1.98961 2.12471 2.06430 2.11180 2.10708 2.06549 2.10533 2.11236 2.11177 2.00944 2.16198 2.08048 2.10217 2.10049 2.07876 2.07872 2.12571 2.05504 2.11280 2.11522 1.92815 1.94279 1.94260 1.86751 1.86675 1.91302 1.92648 1.95636 1.92538 1.89994 1.88390 1.86948 -0.03564 3.12870 3.13523 -0.00390 -0.02673 3.11732 -0.95445 2.27998 2.58884 -0.55664 -0.58237 2.55534 -2.57718 0.56822 0.59407 -2.54371 -2.68215 0.46100 0.48522 -2.65481 0.01035 -3.12779 -3.13217 0.01287 3.11399 -0.02333 -0.08924 3.05662 -3.11415 0.02326 0.08906 -3.05671 1.59772 -2.61323 -0.47345 -1.61115 0.46108 2.60087 3.13127 -0.01400 -0.01286 3.12506 -3.13124 0.01272 0.01281 -3.12641 -3.10932 -0.06747 -0.05174 2.99011 -3.09689 0.04300 0.13176 -3.01154 -0.43990 -2.56097 1.64059 2.61051 0.48945 -1.59219 -3.11848 0.02678 0.01908 -3.11885 3.11866 -0.02531 -0.01898 3.12024 3.10836 -0.04387 0.05720 -3.09503 3.13234 -0.02570 -0.00764 3.11750 3.12668 -0.01845 -0.00428 3.13377 3.13208 0.00697 -0.00597 -3.13109 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00004 -0.00007 -0.00003 -0.00007 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 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-0.00018 0.00018 0.00000 0.00005 0.00005 -0.00010 0.00005 -0.00001 -0.00005 0.00000 0.00010 -0.00010 -0.00011 0.00005 0.00010 -0.00021 -0.00001 0.00016 0.00029 -0.00029 0.00009 -0.00024 0.00041 -0.00025 0.00067 0.00009 -0.00061 -0.00051 -0.00009 0.00001 -0.00108 -0.00113 -0.00144 -0.00142 -0.00216 -0.00215 -0.00059 -0.00056 -0.00016 -0.00014 0.00213 0.00181 0.00190 0.00158 -0.00008 -0.00006 -0.00004 -0.00002 0.00021 0.00019 0.00031 0.00030 -0.00015 -0.00017 -0.00024 -0.00027 0.00056 0.00026 0.00058 0.00067 0.00037 0.00069 0.00003 0.00014 -0.00007 0.00004 0.00000 0.00001 0.00009 0.00010 0.00053 0.00058 0.00092 0.00097 -0.00080 -0.00044 -0.00125 -0.00089 0.00167 0.00197 0.00241 0.00212 0.00242 0.00286 -0.00009 -0.00020 -0.00008 -0.00019 0.00002 0.00000 0.00004 0.00003 -0.00031 -0.00041 -0.00035 -0.00045 0.00039 0.00023 0.00006 -0.00011 -0.00006 -0.00008 0.00004 0.00002 0.00020 0.00036 0.00022 0.00038 2.47594 2.43583 2.43534 2.43399 2.43443 2.43651 2.43624 2.43645 2.43411 2.50210 2.78602 2.70239 2.82276 2.82203 2.82154 2.81086 2.69807 2.69548 2.85850 2.65460 2.65200 2.71716 2.69370 2.85170 2.65807 2.65940 2.67216 2.06317 2.06486 2.66020 2.65279 2.06497 2.65219 2.06472 2.08682 2.07836 2.07865 2.08503 2.07897 2.08818 2.22289 2.05017 2.00993 2.05565 2.17474 2.04497 2.06304 2.17540 2.04459 2.06277 2.16863 2.04840 2.06584 2.17700 2.05227 2.05391 1.98632 2.14766 2.14747 2.11193 2.05688 2.11437 2.01672 2.10373 2.15947 2.11126 2.00381 2.16811 2.11067 2.00508 2.16743 2.16494 1.98973 2.12468 2.06429 2.11174 2.10715 2.06554 2.10536 2.11228 2.11160 2.00961 2.16198 2.08053 2.10222 2.10039 2.07881 2.07871 2.12566 2.05505 2.11290 2.11512 1.92804 1.94284 1.94270 1.86730 1.86674 1.91319 1.92676 1.95607 1.92546 1.89970 1.88431 1.86923 -0.03496 3.12879 3.13463 -0.00442 -0.02682 3.11733 -0.95553 2.27885 2.58740 -0.55807 -0.58453 2.55319 -2.57777 0.56766 0.59390 -2.54385 -2.68002 0.46281 0.48713 -2.65323 0.01027 -3.12786 -3.13220 0.01285 3.11420 -0.02314 -0.08893 3.05692 -3.11430 0.02309 0.08882 -3.05698 1.59828 -2.61297 -0.47287 -1.61048 0.46146 2.60156 3.13130 -0.01386 -0.01293 3.12510 -3.13125 0.01273 0.01290 -3.12631 -3.10879 -0.06689 -0.05082 2.99109 -3.09769 0.04256 0.13051 -3.01243 -0.43824 -2.55900 1.64300 2.61263 0.49186 -1.58932 -3.11857 0.02658 0.01900 -3.11904 3.11868 -0.02531 -0.01894 3.12026 3.10805 -0.04428 0.05686 -3.09547 3.13274 -0.02547 -0.00758 3.11739 3.12663 -0.01853 -0.00424 3.13379 3.13228 0.00733 -0.00575 -3.13070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000021 0.007306 0.001410 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.689803e-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 1 2 3 4 5 6 7 8 9 10 10 11 12 13 14 15 16 16 16 17 17 18 18 18 19 20 21 22 23 24 25 25 26 27 28 28 28 29 29 29 10 12 13 12 13 14 14 15 15 11 17 21 19 20 24 26 19 20 28 22 23 21 24 29 22 23 25 30 31 27 26 32 27 33 34 35 36 37 38 39 1.3102 1.289 1.2887 1.288 1.2882 1.2893 1.2892 1.2893 1.2881 1.3241 1.4743 1.43 1.4939 1.4935 1.4933 1.4875 1.4278 1.4264 1.5127 1.4048 1.4034 1.4379 1.4254 1.509 1.4066 1.4073 1.4141 1.0918 1.0927 1.4078 1.4038 1.0927 1.4035 1.0926 1.1043 1.0998 1.1 1.1034 1.1001 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 1 1 11 10 2 2 4 3 3 5 6 6 7 8 8 9 19 19 20 10 10 22 21 21 24 12 12 16 13 13 16 11 11 18 17 17 19 17 17 20 14 14 18 21 21 26 15 15 25 24 24 26 16 16 16 34 34 35 18 18 18 37 37 38 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 28 28 28 29 29 29 29 29 29 11 17 17 21 4 19 19 5 20 20 7 24 24 9 26 26 20 28 28 22 23 23 24 29 29 16 22 22 16 23 23 18 25 25 19 30 30 20 31 31 18 27 27 26 32 32 25 27 27 26 33 33 34 35 36 35 36 36 37 38 39 38 39 39 127.3603 117.4668 115.1609 117.7931 124.6054 117.1679 118.2027 124.6452 117.1446 118.1862 124.2529 117.3647 118.3643 124.7397 117.5828 117.6774 113.8039 123.063 123.0335 121.0046 117.8513 121.1439 115.5467 120.5118 123.7524 120.9689 114.8059 124.2249 120.9319 114.8779 124.1898 124.0471 113.9963 121.7368 118.2755 120.9972 120.727 118.3439 120.6264 121.0295 120.9956 115.1322 123.8722 119.2026 120.4456 120.349 119.104 119.1016 121.7941 117.7454 121.0543 121.1934 110.4747 111.3136 111.303 107.0003 106.9571 109.6081 110.3789 112.0914 110.3159 108.8587 107.9397 107.1131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 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 1 17 1 1 11 11 10 10 2 2 4 4 3 3 5 5 6 6 7 7 8 8 9 9 20 20 28 28 19 19 28 28 19 19 19 20 20 20 10 10 23 23 10 10 22 22 24 24 29 29 21 21 29 29 21 21 21 24 24 24 12 12 16 16 13 13 16 16 11 11 18 18 14 14 18 18 21 21 32 32 15 15 25 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 11 11 17 17 17 17 21 21 19 19 19 19 20 20 20 20 24 24 24 24 26 26 26 26 19 19 19 19 20 20 20 20 28 28 28 28 28 28 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 29 29 29 29 29 29 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 26 26 26 26 27 27 27 21 21 22 23 22 23 18 25 16 22 16 22 16 23 16 23 18 27 18 27 25 27 25 27 12 22 12 22 13 23 13 23 34 35 36 34 35 36 19 30 19 30 20 31 20 31 11 25 11 25 14 27 14 27 37 38 39 37 38 39 17 30 17 30 17 31 17 31 26 32 26 32 26 33 26 33 15 27 15 27 24 33 24 -2.0419 179.2611 179.6357 -0.2236 -1.5315 178.6092 -54.6857 130.6331 148.3295 -31.8933 -33.3672 146.41 -147.6617 32.5568 34.0376 -145.7439 -153.676 26.4133 27.8012 -152.1094 0.5933 -179.2093 -179.46 0.7374 178.4185 -1.3368 -5.1131 175.1315 -178.4277 1.3327 5.1028 -175.1368 91.5429 -149.7271 -27.1265 -92.3119 26.4182 149.0188 179.4086 -0.8019 -0.7368 179.0527 -179.4069 0.7287 0.734 -179.1304 -178.1511 -3.8658 -2.9645 171.3208 -177.4389 2.4637 7.5491 -172.5484 -25.2046 -146.7326 93.9986 149.5711 28.0432 -91.2256 -178.6756 1.5343 1.0934 -178.6967 178.6861 -1.4502 -1.0873 178.7764 178.096 -2.5134 3.2775 -177.3319 179.4701 -1.4725 -0.4377 178.6198 179.1458 -1.0571 -0.2454 179.5517 179.4551 0.3991 -0.342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 396.18459999999976 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7.126372 6.864632 4.148059 3.997595 8.116589 8.048432 2.726013 6.314088 7.774200 5.254931 2.176220 7.186928 7.150920 3.423806 5.977593 5.932317 2.771449 4.594852 4.858014 4.137757 9.149662 1.100060 5.833075 5.745502 5.534189 4.843667 9.935734 9.384615 9.401607 1.792304 0.000000 2.434347 7.535663 6.259462 8.770593 7.968787 4.663238 2.808810 7.076233 7.079266 3.076586 3.428309 7.605294 6.713240 3.390517 6.391396 6.816337 4.222071 2.157855 6.445195 5.960455 3.109101 5.268502 4.647100 3.120694 4.415044 4.918218 4.423764 8.231553 1.105077 5.389657 4.249613 5.254604 5.258579 8.934509 8.406351 8.668575 1.786024 1.773910 0.000000 0.2660217 0.0711442 0.0615423 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= 288 289 289 289 289 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 18915 NPrTT= 100320 LenC2= 14119 LenP2D= 43702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.12D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 288 288 288 288 288 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1541.63935456554 -1541.94594986990 -0.306595304352 -1541.93470872989 0.011241140008 -1537.17258202458 4.762126705306 -1537.17246821924 0.000113805341 -1531.17121672828 6.001251490959 -1523.91081249258 7.260404235703 -1477.35085433888 46.559958153694 -1536.31801471938 -58.967160380492 -1531.98159960032 4.336415119056 -1535.42733672555 -3.445737125228 -1540.21376216279 -4.786425437242 -1536.45321845782 3.760543704971 -1542.28102599972 -5.827807541901 -1540.14176088056 2.139265119164 -1540.67848489897 -0.536724018415 -1542.44064806299 -1.762163164020 -1542.57043369876 -0.129785635771 -1542.63727726286 -0.066843564100 -1542.66708943507 -0.029812172210 -1542.68028669540 -0.013197260327 -1542.68260370069 -0.002317005290 -1542.68322223885 -0.000618538159 -1542.68327547507 -0.000053236225 -1542.68332018309 -0.000044708020 -1542.68334697055 -0.000026787455 -1542.68336311615 -0.000016145603 -1542.68336728303 -0.000004166883 -1542.68336907168 -0.000001788642 -1542.68336987087 -0.000000799194 -1542.68337002228 -0.000000151413 -1542.68337004101 -0.000000018728 -1542.68337004543 -0.000000004422 -1542.68337004719 -0.000000001754 -1542.68337004732 -0.000000000129 -1542.68337004736 -0.000000000047 -1542.68337005 36 1.538956040679e+03 -8.958218217079e+03 3.202414489394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310648 IEndB= 310648 NGot= 939524096 MDV= 939326499 LenX= 939326499 LenY= 939229958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60412882e+00 -6.18946183e-01 9.88625547e-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 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.004305508 0.018949853 -0.031019797 0.041410113 -0.029522584 0.013764976 0.029456465 0.035959026 -0.024965147 -0.033515779 -0.021545155 0.020593379 -0.044504690 0.011649393 0.001495197 0.049280166 0.012876480 0.000005590 -0.016195047 -0.040490877 -0.020566975 -0.034727774 0.029740341 0.021808940 0.048500109 -0.003408471 -0.009102516 -0.010771551 0.005134662 -0.004144152 -0.002881335 -0.023041089 0.039724877 -0.005733737 -0.006633097 0.004131189 -0.004276831 0.006120641 -0.002210906 0.005924685 0.000275599 -0.000705285 0.005668596 0.006227535 0.002857659 -0.045194865 -0.018606319 0.011065532 0.007760702 -0.000409837 0.001129023 -0.014465064 -0.030518939 -0.014372805 0.024382530 0.024733294 -0.016802059 0.028483560 -0.016634221 0.009487901 0.012875885 0.013965650 -0.002553965 0.004268430 -0.020083405 0.010196012 0.002414654 0.017913076 -0.012003224 -0.010038589 0.029837913 0.020251690 -0.012483005 0.009721117 0.007961881 -0.015270462 -0.029743291 -0.013184689 0.020012951 0.004401216 -0.000908492 -0.033939157 -0.007328551 -0.027278928 -0.026248858 -0.002066985 0.002888549 0.001966151 -0.002531553 0.003747378 0.000130369 0.003940804 -0.003897478 0.001508778 0.005243476 0.002567606 0.004184283 0.000233169 -0.000521085 -0.005365555 0.006391887 -0.002064111 0.000041325 0.023591043 -0.002682561 0.017994239 -0.010306427 0.018924807 -0.007838314 0.007537772 0.005417153 0.006271067 -0.004537942 -0.006601506 0.006610048 -0.007035206 -0.002433659 0.049280166 0.018356011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1542.76735504939 -1542.76737466916 -0.000019619771 -1542.76737199983 0.000002669331 -1542.76737494107 -0.000002941236 -1542.76737497157 -0.000000030498 -1542.76737500876 -0.000000037196 -1542.76737501772 -0.000000008961 -1542.76737501920 -0.000000001482 -1542.76737501933 -0.000000000125 -1542.76737501934 -0.000000000015 -1542.76737501924 0.000000000102 -1542.76737502 11 1.536404498333e+03 -8.844458312732e+03 3.147420101915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310648 IEndB= 310648 NGot= 939524096 MDV= 939326499 LenX= 939326499 LenY= 939229958 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 V V V V V V V V -18.843151 -18.842367 -18.842029 -18.841386 -18.831794 -18.829465 -18.828507 -18.828006 -18.827779 -14.253057 -14.252233 -14.239982 -14.239315 -14.231154 -14.099406 -10.031908 -10.031588 -10.031445 -10.019471 -10.016761 -10.013587 -10.012736 -10.001168 -9.996810 -9.995829 -9.980456 -9.979719 -9.939893 -9.932291 -1.152981 -1.152205 -1.139386 -1.138447 -1.113564 -0.997871 -0.997122 -0.983952 -0.983738 -0.942974 -0.890959 -0.869408 -0.823378 -0.811394 -0.800075 -0.779278 -0.733994 -0.722530 -0.708681 -0.696600 -0.687799 -0.660662 -0.640891 -0.621721 -0.579023 -0.565138 -0.563248 -0.539202 -0.536246 -0.523284 -0.521695 -0.513463 -0.511225 -0.506039 -0.502910 -0.498581 -0.497207 -0.495048 -0.489694 -0.488184 -0.485035 -0.475099 -0.471859 -0.465073 -0.463587 -0.453897 -0.429150 -0.424758 -0.423076 -0.408655 -0.405920 -0.392634 -0.389813 -0.388552 -0.378519 -0.377290 -0.342508 -0.323703 -0.309505 -0.308168 -0.306109 -0.305960 -0.298751 -0.295525 -0.294769 -0.293012 -0.290615 -0.286000 -0.281400 -0.277753 -0.277087 -0.272709 -0.268000 -0.265254 -0.261910 -0.179236 -0.178216 -0.170919 -0.167251 -0.162676 -0.102309 -0.098680 -0.082783 -0.078101 -0.009845 0.011818 0.022609 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1.11612 1.23400 0.22101 0.36130 0.38287 1.13279 0.85878 0.99445 0.93644 0.93110 0.99690 1.35102 0.21996 0.32070 0.42630 1.13278 0.85879 0.99396 0.93302 0.89989 1.04756 1.33276 0.19620 0.35621 0.42673 1.13278 0.85880 0.99321 0.93636 1.26200 1.07613 0.94378 0.38140 0.37425 0.21798 1.13277 0.85880 0.99354 0.92906 1.21640 1.05161 1.01451 0.36420 0.34809 0.27928 1.13278 0.85879 0.99421 0.92991 0.87446 1.12096 1.28595 0.17806 0.38368 0.42313 1.15956 0.83053 0.87607 0.69630 1.00388 0.99571 0.95016 0.20658 0.30772 0.08122 1.15989 0.83005 0.89216 0.85101 0.92976 0.92663 1.00549 0.04047 0.29023 0.17455 1.15966 0.83049 0.89241 0.65761 0.95626 0.96081 0.99181 0.14205 0.20055 0.20527 1.15966 0.83049 0.89251 0.65709 0.96789 0.96621 0.97503 0.15727 0.26950 0.12119 1.15967 0.83048 0.89293 0.65710 0.96416 0.97052 0.97282 0.11421 0.29905 0.13327 1.15966 0.83047 0.89501 0.64245 0.95828 0.97238 0.97993 0.08386 0.27190 0.18632 1.17445 0.81383 0.76482 0.41846 0.93922 0.74686 0.86928 -0.09769 0.14620 0.00710 1.17435 0.81397 0.76574 0.33859 0.78902 0.86087 0.93845 -0.09115 0.15113 -0.21318 1.17445 0.81382 0.76462 0.40547 0.90013 0.79809 0.85462 -0.07467 0.07815 0.02996 1.17437 0.81383 0.76027 0.42688 0.93277 0.84565 0.79621 -0.22199 0.18538 -0.05725 1.17437 0.81386 0.76107 0.42026 0.88813 0.84707 0.83999 -0.14703 0.16736 -0.09349 1.17433 0.81393 0.75997 0.40637 0.83111 0.85080 0.90950 -0.02584 0.14226 -0.05776 1.17436 0.81391 0.75852 0.60198 0.93631 0.75930 0.92591 0.15257 0.18374 0.19964 1.17436 0.81391 0.75652 0.61101 0.91289 0.76037 0.94812 0.22462 0.18605 0.17705 1.17437 0.81385 0.76064 0.42334 0.89690 0.84960 0.82807 -0.18346 0.14337 -0.00888 1.17437 0.81392 0.75681 0.59989 0.92138 0.79023 0.90502 0.17698 0.20623 0.19753 1.17436 0.81396 0.76649 0.36466 0.91560 0.83764 0.83228 -0.25147 0.13303 -0.05201 1.17435 0.81393 0.75573 0.61364 0.98843 0.78060 0.85416 0.16445 0.19895 0.18728 1.17416 0.81430 0.72471 0.73170 0.83444 0.94686 0.96355 0.10942 0.22936 0.20929 1.17416 0.81429 0.72347 0.73626 0.92090 0.91068 0.91336 0.20224 0.19346 0.17527 0.49730 0.16099 0.49559 0.16237 0.50112 0.18569 0.49602 0.16875 0.49942 0.21600 0.50619 0.25058 0.50612 0.25078 0.51014 0.27081 0.50565 0.24010 0.49719 0.20493 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 O O O O O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H -0.229172 -0.172047 -0.170129 -0.166876 -0.168427 -0.177921 -0.176676 -0.188271 -0.181933 -0.107741 -0.100245 0.003083 0.003154 0.005801 0.019735 0.217470 0.472205 0.255367 0.343863 0.328410 0.195316 -0.506232 -0.564902 0.302199 -0.542365 0.465455 -0.531513 -0.737787 -0.764087 0.341713 0.342043 0.313186 0.335233 0.284580 0.243233 0.243099 0.219050 0.254252 0.297878 0.00000 -1.63285226e+00 -5.51919366e-01 -1.29773901e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1503 -1.4028 -0.3299 4.3934 -204.4012 -169.4405 -201.8983 3.2157 -2.7744 0.3165 -12.4879 22.4728 -9.9849 3.2157 -2.7744 0.3165 -212.5001 20.1964 -35.9007 -8.0862 -35.0335 0.0454 10.9960 2.6863 -25.0626 -86.0372 -17826.8592 -1068.1456 -3963.8643 445.7744 -347.8698 21.3494 -118.3270 -142.7906 -150.0257 -3045.0979 -4179.9037 -853.7104 -174.5592 -79.0250 -59.1003 0 -1542.767375 4.388E-9 2.967E-5 -9.2844223,16.7079835,-7.4235612,2.390771,-2.0626728,0.2353386 C01 [X(C14H10N6O9)] -1.6328523 -0.5519194 -0.1297739 @ -0.000022629 -0.000031474 0.000010352 0.000016102 0.000028707 0.000001356 0.000015964 0.000021893 -0.000002712 0.000045492 0.000035019 0.000019030 0.000030470 0.000011027 -0.000014049 -0.000000245 -0.000025360 -0.000001431 0.000000400 -0.000006483 0.000025588 0.000023504 0.000009030 -0.000017984 -0.000021545 0.000021318 0.000009982 0.000026468 0.000074260 0.000005949 -0.000051826 -0.000027922 0.000027301 -0.000070195 -0.000062411 -0.000101700 -0.000037021 -0.000073042 0.000036168 -0.000045992 0.000041721 0.000029715 -0.000001598 -0.000020041 0.000005658 -0.000020821 0.000009644 -0.000021375 0.000014559 -0.000015213 0.000007280 -0.000007151 -0.000018609 0.000013405 0.000012222 -0.000010827 0.000081498 0.000010600 0.000033439 -0.000056073 0.000034165 0.000031933 0.000024421 -0.000025598 -0.000003127 -0.000018875 -0.000003996 -0.000004537 0.000033139 0.000057332 -0.000013210 -0.000051781 -0.000031962 -0.000032685 -0.000046409 0.000018668 0.000009843 0.000010509 -0.000046929 0.000016220 -0.000011100 0.000047263 -0.000065268 0.000023732 -0.000042398 0.000047051 0.000000907 0.000011723 0.000012241 0.000006065 -0.000007646 -0.000003505 -0.000012438 0.000004429 0.000015044 -0.000000587 0.000004450 0.000000155 0.000007773 -0.000015894 0.000012996 -0.000005774 -0.000009176 0.000014247 -0.000004912 0.000000060 0.000015023 0.000004171 0.000030270 -0.000007552 -0.000013101 0.000022012 -0.000021793 -0.000005161 0.000036468 -0.000017752 0.000001462 396.18459999999976 AuxInfo=1/0/N:29,28,25,22,23,27,18,16,17,26,21,24,19,20,11,10,15,14,12,13,1,8,9,6,7,2,4,3,5/E:(4,5)(13,14)(19,20)(22,23)(24,25)(26,27,28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:39O1O1O1O1O1O1O1O1O1NN2NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;;s1;s10;s2s4;s3s5;s6s7;s8s9;;s10;;s12s16;s13s16;s11s18;s17s19;s17s20;s14s18;s21;s15s25;s24s26;s16;s18;s22;s23;s25;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000148524 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H10N6O9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.18459999999976 0 1 AuxInfo=1/0/N:29,28,25,22,23,27,18,16,17,26,21,24,19,20,11,10,15,14,12,13,1,8,9,6,7,2,4,3,5/E:(4,5)(13,14)(19,20)(22,23)(24,25)(26,27,28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:39O1O1O1O1O1O1O1O1O1NN2NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;;s1;s10;s2s4;s3s5;s6s7;s8s9;;s10;;s12s16;s13s16;s11s18;s17s19;s17s20;s14s18;s21;s15s25;s24s26;s16;s18;s22;s23;s25;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24231.inp" -scrdir="/scratch/" chk=000148524-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 000148524 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 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 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 (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| 0.000121 0.000035 0.044420 0.012492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.696418e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2617.8663871534 310 736 310 104 104 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 39 39 39 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 0 396.18459999999976 AuxInfo=1/0/N:29,28,25,22,23,27,18,16,17,26,21,24,19,20,11,10,15,14,12,13,1,8,9,6,7,2,4,3,5/E:(4,5)(13,14)(19,20)(22,23)(24,25)(26,27,28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:39O1O1O1O1O1O1O1O1O1NN2NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;;s1;s10;s2s4;s3s5;s6s7;s8s9;;s10;;s12s16;s13s16;s11s18;s17s19;s17s20;s14s18;s21;s15s25;s24s26;s16;s18;s22;s23;s25;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.333388 0.000000 4.803431 7.003893 0.000000 7.100415 2.281666 6.516640 0.000000 6.114166 6.522277 2.282062 5.325150 0.000000 6.358265 10.460146 10.861177 12.145135 12.404621 0.000000 4.866699 9.768968 8.976306 11.246250 10.728420 2.279374 0.000000 6.478235 8.189823 10.820974 9.442575 11.266182 6.285001 7.117346 0.000000 7.162591 9.879820 11.867419 11.314507 12.672804 4.841881 6.217511 2.283457 0.000000 1.310240 5.090566 5.037785 6.018154 5.978821 6.668225 5.471856 6.004775 6.995478 0.000000 2.361230 4.860498 6.297354 6.156098 7.071568 6.103834 5.338005 4.960622 6.016213 1.324074 0.000000 6.092822 1.288972 6.099153 1.287971 5.357867 10.924352 10.037583 8.585486 10.334531 4.949015 5.017835 0.000000 4.974182 6.102052 1.288695 5.355311 1.288227 11.202188 9.484342 10.481410 11.748198 4.907210 6.063738 5.076651 0.000000 5.111247 9.541598 9.575044 11.126533 11.143339 1.289325 1.289205 6.075806 5.037116 5.493517 5.065433 9.913029 9.934233 0.000000 6.192484 8.649105 10.799595 10.035576 11.500434 5.051601 6.042658 1.289318 1.288065 5.894510 4.875302 9.070756 10.606285 4.940213 0.000000 5.070112 3.624880 3.620092 2.918262 2.919225 10.885736 9.540832 9.359096 10.894283 4.349634 5.075503 2.542713 2.540680 9.710106 9.660980 0.000000 2.381632 4.141832 4.143687 4.738115 4.735932 8.079212 6.815596 7.006669 8.256429 1.474290 2.363597 3.742665 3.742657 6.903245 7.085286 2.875724 0.000000 3.018767 7.111877 7.614876 8.604237 8.920460 3.642070 2.896950 5.068949 5.073945 3.051917 2.532727 7.408964 7.760654 2.540507 4.343634 7.268688 4.448599 0.000000 4.794683 2.377336 4.731222 2.389419 4.294837 10.122110 9.018262 8.269606 9.869054 3.778044 4.166269 1.493921 3.790497 9.020923 8.618881 1.427752 2.413277 6.514211 0.000000 4.142456 4.733645 2.376433 4.293732 2.389047 10.264281 8.731844 9.241956 10.587884 3.752488 4.776850 3.790920 1.493487 9.032055 9.408379 1.426377 2.413559 6.704467 2.391010 0.000000 2.795175 6.128236 7.347113 7.538929 8.319372 4.779863 4.296840 4.182241 4.807188 2.358732 1.429954 6.397585 7.265753 3.815928 3.789156 6.481154 3.688989 1.437908 5.595573 6.074470 0.000000 3.667864 2.757128 4.974659 3.547388 5.059945 8.749020 7.728611 7.044303 8.530343 2.506093 2.761032 2.444075 4.289080 7.663231 7.298557 2.505204 1.404766 5.139895 1.406591 2.798329 4.189657 0.000000 2.735376 4.973886 2.761239 5.059929 3.545874 8.915923 7.383543 8.186976 9.369772 2.464999 3.633276 4.288342 2.445269 7.675668 8.234882 2.504196 1.403390 5.383276 2.797199 1.407291 4.822832 2.445829 0.000000 4.225592 8.341372 8.915586 9.891396 10.258972 2.379560 2.391906 4.783405 4.176116 4.387293 3.774206 8.705946 9.106415 1.493304 3.771102 8.660136 5.818829 1.425437 7.872689 8.083398 2.422242 6.480538 6.739660 0.000000 3.928469 6.579601 8.440641 7.965233 9.194274 4.980844 5.064410 2.768577 3.642618 3.448016 2.385174 6.910577 8.243358 4.290178 2.492900 7.295051 4.641929 2.491249 6.297186 7.012043 1.414080 4.926805 5.830469 2.798955 0.000000 4.904919 7.896694 9.605297 9.349089 10.485452 4.130733 4.754649 2.377192 2.377329 4.667477 3.686870 8.290169 9.503898 3.740831 1.487498 8.674340 5.962101 2.856206 7.692511 8.327583 2.430479 6.313627 7.089121 2.406471 1.403779 0.000000 5.055068 8.714595 9.844027 10.252239 10.993865 2.743063 3.574462 3.642660 2.769752 5.075735 4.257533 9.122199 9.916481 2.448958 2.492605 9.307971 6.486125 2.500092 8.413714 8.826955 2.833542 7.007893 7.508923 1.407759 2.452825 1.403469 0.000000 6.546109 4.190144 4.182125 2.821601 2.824872 12.357158 10.982343 10.723828 12.339080 5.860063 6.556536 3.023908 3.020823 11.182898 11.091381 1.512678 4.386436 8.753522 2.585189 2.583630 7.971636 3.894188 3.893283 10.152085 8.756085 10.145012 10.802643 0.000000 2.878432 7.053724 6.870979 8.524919 8.408886 4.231773 2.798983 6.534571 6.552202 3.070944 3.007555 7.300702 7.172613 3.037566 5.845754 6.884622 4.249823 1.509032 6.302203 6.232734 2.558924 5.052440 4.962465 2.588300 3.862361 4.359581 3.891248 8.307817 0.000000 4.041727 2.451113 6.038185 3.805482 6.132386 8.348107 7.593168 6.328659 7.864196 2.746119 2.449121 2.624802 5.380749 7.360826 6.627040 3.485471 2.178308 4.850152 2.177103 3.890033 3.786336 1.091775 3.437702 6.103576 4.348810 5.721579 6.500618 4.760561 4.963804 0.000000 2.387102 6.037167 2.465141 6.134076 3.808844 8.650005 6.950923 8.418211 9.402869 2.673626 3.982727 5.380812 2.632478 7.377768 8.345470 3.487422 2.173896 5.292307 3.889841 2.181676 4.940861 3.436264 1.092671 6.576889 6.008777 7.148917 7.421657 4.763565 4.794589 4.342049 0.000000 4.338619 6.107487 8.511850 7.371131 8.993392 6.042327 6.140285 2.437833 3.980326 3.651360 2.575679 6.412023 8.156070 5.382539 2.703056 7.005349 4.590429 3.479307 5.938450 6.872644 2.181666 4.654588 5.822121 3.891639 1.092734 2.171354 3.439001 8.410648 4.733987 4.004573 6.139502 0.000000 6.056096 9.749089 10.850281 11.314986 12.044478 2.425587 3.852733 3.995330 2.455720 6.151308 5.349623 10.189186 10.962662 2.638740 2.717463 10.398989 7.571813 3.484473 9.503061 9.900310 3.926132 8.097654 8.569746 2.182299 3.444673 2.179887 1.092597 11.894636 4.766742 7.571032 8.437228 4.342906 0.000000 7.049708 4.657147 4.661935 2.839372 2.852371 12.986630 11.662364 10.894259 12.625527 6.375357 7.053439 3.396603 3.403961 11.816717 11.361742 2.162448 4.921432 9.351768 3.120832 3.124680 8.463095 4.417085 4.420062 10.718239 9.123006 10.517313 11.270120 1.104263 9.035056 5.244929 5.253581 8.675142 12.356135 0.000000 6.833017 5.125602 3.681570 3.892070 2.361455 12.731231 11.202027 11.526313 13.037285 6.315827 7.151225 4.034070 2.664030 11.522091 11.814229 2.169603 4.876199 9.180199 3.441299 2.742491 8.531456 4.625811 4.120628 10.593129 9.424938 10.789803 11.345904 1.099814 8.586572 5.567004 4.816034 9.170337 12.433211 1.771768 0.000000 7.146432 3.695850 5.110951 2.364695 3.894279 12.643678 11.369070 10.959989 12.608150 6.327179 6.858168 2.673029 4.027428 11.513832 11.354497 2.169610 4.875912 9.075414 2.746271 3.437582 8.281548 4.122649 4.622880 10.472261 9.038764 10.430512 11.107543 1.099997 8.621791 4.814140 5.566804 8.668104 12.198182 1.771420 1.797654 0.000000 2.827863 6.074759 6.342967 7.587792 7.752865 5.181611 3.875254 6.782227 7.106749 2.647264 2.613885 6.345997 6.533654 4.051980 6.264769 6.019944 3.557399 2.157395 5.395888 5.500562 2.677235 4.208345 4.343737 3.434989 4.047851 4.813921 4.601456 7.402963 1.103413 4.134738 4.371808 4.739146 5.553465 8.179984 7.702725 7.643360 0.000000 3.941136 7.769104 7.670658 9.367612 9.305303 3.784315 2.368854 7.126373 6.864632 4.148059 3.997595 8.116589 8.048432 2.726014 6.314088 7.774200 5.254931 2.176220 7.186928 7.150919 3.423806 5.977593 5.932317 2.771449 4.594852 4.858014 4.137757 9.149662 1.100060 5.833075 5.745501 5.534189 4.843667 9.935734 9.384615 9.401606 1.792304 0.000000 2.434347 7.535664 6.259462 8.770594 7.968787 4.663237 2.808809 7.076234 7.079266 3.076586 3.428309 7.605295 6.713240 3.390516 6.391396 6.816337 4.222072 2.157855 6.445195 5.960455 3.109101 5.268503 4.647100 3.120694 4.415044 4.918218 4.423764 8.231553 1.105077 5.389658 4.249614 5.254603 5.258578 8.934510 8.406351 8.668576 1.786024 1.773909 0.000000 C14H10N6O9 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 0 396.18459999999976 AuxInfo=1/0/N:29,28,25,22,23,27,18,16,17,26,21,24,19,20,11,10,15,14,12,13,1,8,9,6,7,2,4,3,5/E:(4,5)(13,14)(19,20)(22,23)(24,25)(26,27,28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:39O1O1O1O1O1O1O1O1O1NN2NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;;s1;s10;s2s4;s3s5;s6s7;s8s9;;s10;;s12s16;s13s16;s11s18;s17s19;s17s20;s14s18;s21;s15s25;s24s26;s16;s18;s22;s23;s25;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2660217 0.0711442 0.0615423 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= 18915 NPrTT= 100320 LenC2= 14119 LenP2D= 43702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.12D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 288 288 288 288 288 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1541.65949666026 -1541.98943574260 -0.329939082339 -1542.12369841857 -0.134262675976 -1537.26779464010 4.855903778471 -1542.09530865231 -4.827514012206 -1542.47130658555 -0.375997933244 -1542.51735513139 -0.046048545841 -1542.43620455982 0.081150571571 -1542.73839593462 -0.302191374801 -1542.75593696411 -0.017541029489 -1542.76245439612 -0.006517432006 -1542.76723714603 -0.004782749915 -1542.76739646569 -0.000159319658 -1542.76741886644 -0.000022400754 -1542.76742822422 -0.000009357776 -1542.76733088225 0.000097341966 -1542.76733709101 -0.000006208760 -1542.76730951864 0.000027572373 -1542.76733891641 -0.000029397765 -1542.76734082077 -0.000001904366 -1542.76734087381 -0.000000053041 -1542.76734088367 -0.000000009861 -1542.76734088382 -0.000000000146 -1542.76734088394 -0.000000000116 -1542.76734088404 -0.000000000104 -1542.76734088 25 1.536404730004e+03 -8.844458741886e+03 3.147420283845e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311152 IEndB= 311152 NGot= 939524096 MDV= 939325995 LenX= 939325995 LenY= 939229454 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523392 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= 620000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 1.34D+03 1.18D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 2.66D+03 1.17D+01. 117 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 3.49D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 4.74D-03 4.73D-03. 115 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 1.36D-06 7.32D-05. 37 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 1.70D-10 1.02D-06. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 7.13D-14 3.00D-08. 1 vectors produced by pass 7 Test12= 2.14D-14 1.00D-09 XBig12= 3.23D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 624 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.013 4.961 263.385 11.022 -2.114 141.388 866.266 3.681 682.277 95.561 19.202 295.433 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5778.200S 2017-07-23T01:59:36.000+02:00 -18.84314 -18.84237 -18.84203 -18.84138 -18.83179 -18.82946 -18.82851 -18.82801 -18.82778 -14.25305 -14.25223 -14.23998 -14.23932 -14.23116 -14.09941 -10.03190 -10.03158 -10.03144 -10.01946 -10.01676 -10.01359 -10.01274 -10.00117 -9.99680 -9.99583 -9.98046 -9.97972 -9.93989 -9.93229 -1.15298 -1.15220 -1.13939 -1.13845 -1.11357 -0.99787 -0.99712 -0.98395 -0.98374 -0.94298 -0.89096 -0.86941 -0.82338 -0.81139 -0.80008 -0.77928 -0.73399 -0.72253 -0.70868 -0.69660 -0.68780 -0.66066 -0.64089 -0.62172 -0.57902 -0.56514 -0.56325 -0.53920 -0.53624 -0.52328 -0.52169 -0.51346 -0.51122 -0.50604 -0.50291 -0.49858 -0.49721 -0.49505 -0.48969 -0.48818 -0.48503 -0.47510 -0.47186 -0.46507 -0.46359 -0.45390 -0.42915 -0.42476 -0.42307 -0.40866 -0.40592 -0.39263 -0.38981 -0.38855 -0.37852 -0.37729 -0.34251 -0.32370 -0.30950 -0.30817 -0.30611 -0.30596 -0.29875 -0.29553 -0.29477 -0.29301 -0.29061 -0.28600 -0.28140 -0.27775 -0.27709 -0.27271 -0.26800 -0.26526 -0.26191 -0.17924 -0.17822 -0.17092 -0.16725 -0.16268 -0.10231 -0.09868 -0.08278 -0.07810 -0.00983 0.01181 0.02261 0.03114 0.03575 0.04529 0.04850 0.05724 0.07053 0.07646 0.09635 0.09841 0.10258 0.10893 0.11025 0.11158 0.11699 0.11905 0.12137 0.12349 0.13160 0.13530 0.13743 0.14611 0.15122 0.16795 0.17088 0.17465 0.17677 0.18441 0.19534 0.19845 0.20121 0.20763 0.21431 0.22506 0.23085 0.23222 0.23744 0.24806 0.25716 0.25885 0.26408 0.26808 0.27214 0.27476 0.28204 0.28561 0.28695 0.28801 0.29984 0.30201 0.30820 0.31563 0.31671 0.32225 0.32547 0.32963 0.33465 0.34603 0.35304 0.35351 0.35814 0.35890 0.36644 0.37622 0.37921 0.38824 0.41118 0.42114 0.43619 0.45542 0.46336 0.46705 0.47168 0.48182 0.48254 0.48695 0.49664 0.50417 0.50777 0.51144 0.51618 0.52743 0.52976 0.53262 0.53993 0.54359 0.54869 0.55215 0.55863 0.57008 0.57605 0.58550 0.59024 0.59139 0.59830 0.61099 0.61750 0.62787 0.63525 0.64177 0.64796 0.65698 0.65988 0.68504 0.69259 0.69960 0.70835 0.71074 0.71525 0.72067 0.72638 0.74438 0.76621 0.77650 0.78614 0.79384 0.79672 0.80465 0.81162 0.83376 0.83804 0.85155 0.85922 0.86659 0.87917 0.89391 0.91193 0.91881 0.92771 0.93768 0.94973 0.96944 0.97097 0.99632 1.02716 1.04992 1.05685 1.06755 1.06945 1.08269 1.09943 1.11353 1.12990 1.14187 1.16665 1.22220 1.23277 1.26060 1.27922 1.27957 1.28704 1.32914 1.34900 1.37293 1.38570 1.40935 1.45214 1.50801 1.52494 1.52911 1.53443 1.67279 1.67872 1.69586 1.70405 1.73892 22.18965 22.21471 22.49450 22.50301 22.51292 22.53123 22.57832 22.58849 22.61261 22.62443 22.62832 22.63641 22.71254 22.72589 31.27013 31.29473 31.30951 31.32532 31.35099 31.48053 41.40889 41.41131 41.42005 41.42429 41.49412 41.49547 41.51100 41.51465 41.53602 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 O O O O O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H -0.229188 -0.172042 -0.170148 -0.166919 -0.168446 -0.177924 -0.176677 -0.188260 -0.181926 -0.107665 -0.100284 0.003092 0.003165 0.005791 0.019725 0.217538 0.472180 0.255498 0.343887 0.328351 0.195209 -0.506242 -0.564976 0.302204 -0.542323 0.465472 -0.531537 -0.737688 -0.764085 0.341767 0.342069 0.313176 0.335264 0.284553 0.243215 0.243061 0.219024 0.254240 0.297846 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 O O O O O O O O O N N N N N N C C C C C C C C C C C C C C -0.229188 -0.172042 -0.170148 -0.166919 -0.168446 -0.177924 -0.176677 -0.188260 -0.181926 -0.107665 -0.100284 0.003092 0.003165 0.005791 0.019725 0.217538 0.472180 0.255498 0.343887 0.328351 0.195209 -0.164475 -0.222907 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