Gaussian 09 GINC-KIMIK2025 CBGUSER 000221491 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.20629999999977 0 1 AuxInfo=1/0/N:19,22,25,23,24,20,21,18,17,14,12,15,16,10,13,9,11,5,7,6,8,2,1,3,4/E:(4,5)(6,7)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.2,20.2,22.1,23.1,24.1,25.1/rA:41O1O1O1O1NN2N2NCC3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s4;s6;s7;s1s5s9;;s8s10;s12s13;s2s9;s5;s10;s12s17;s12;s16;s16;s15;s20;s21;s23s24;s9;s14;s5;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2790.inp" -scrdir="/scratch/" chk=000221491.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 5 5 5 6 6 7 8 9 9 9 10 10 12 12 12 13 14 15 16 16 17 17 18 19 19 19 20 20 21 21 22 22 22 23 23 24 24 25 11 15 8 8 11 16 28 7 9 10 13 11 15 26 13 17 14 18 19 14 27 22 20 21 18 29 30 31 32 33 23 34 24 35 36 37 38 25 39 25 40 41 1.2153 1.2036 1.2184 1.2251 1.396 1.4374 1.0328 1.2422 1.4857 1.4395 1.4746 1.5472 1.5572 1.1287 1.4086 1.4108 1.3943 1.4127 1.4914 1.4102 1.097 1.4875 1.4114 1.4032 1.3882 1.0947 1.0928 1.0992 1.1007 1.1009 1.3937 1.0899 1.3973 1.094 1.0964 1.1129 1.1007 1.4002 1.0899 1.3972 1.0901 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 11 11 16 7 6 3 3 4 6 6 6 11 11 15 7 7 13 1 1 5 14 14 18 8 8 10 12 12 13 2 2 9 5 5 20 10 10 18 12 12 17 12 12 12 31 31 32 16 16 23 16 16 24 15 15 15 36 36 37 20 20 25 21 21 25 23 23 24 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 16 28 28 9 10 4 13 13 11 15 26 15 26 26 13 17 17 5 9 9 18 19 19 10 14 14 13 27 27 9 22 22 20 21 21 18 29 29 17 30 30 31 32 33 32 33 33 23 34 34 24 35 35 36 37 38 37 38 38 25 39 39 25 40 40 24 41 41 125.6295 119.0847 114.8301 115.3723 119.5528 123.7161 117.734 118.5486 106.4014 108.8996 114.14 113.1393 108.3478 106.0727 121.356 118.5867 119.524 124.1222 122.317 113.4523 119.2643 120.9118 119.8235 122.7232 117.436 119.8404 120.485 120.7304 118.7846 120.3497 124.4757 115.0943 116.6037 122.7602 120.6299 120.0501 119.3045 120.6453 120.8246 119.5103 119.6649 112.972 111.4947 111.4025 106.719 106.7442 107.1638 119.2264 120.7356 120.0378 119.1021 120.7394 120.1575 113.6404 110.4264 111.4561 106.1124 107.9868 106.8577 120.5286 119.5722 119.8992 120.7447 119.2955 119.9598 119.7675 120.0384 120.194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 28 28 11 11 28 28 9 7 7 7 6 6 3 3 4 4 6 6 15 15 26 26 6 6 11 11 26 26 7 7 17 17 7 7 13 13 18 18 19 19 14 14 19 19 14 14 14 18 18 18 8 8 10 10 2 2 2 9 9 9 5 5 21 21 5 5 20 20 10 10 29 29 16 16 34 34 16 16 35 35 20 20 39 39 21 21 40 40 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 11 11 11 11 16 16 16 16 7 9 9 9 10 10 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 19 19 14 14 14 14 22 22 22 22 22 22 20 20 20 20 21 21 21 21 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 1 9 1 9 20 21 20 21 10 11 15 26 13 17 10 14 10 14 1 5 1 5 1 5 2 22 2 22 2 22 8 14 8 14 18 29 18 29 13 27 13 27 17 30 17 30 31 32 33 31 32 33 12 27 12 27 36 37 38 36 37 38 23 34 23 34 24 35 24 35 12 30 12 30 25 39 25 39 25 40 25 40 24 41 24 41 23 41 23 41 -4.0417 179.6776 -175.8749 7.8445 -174.4373 6.4616 -2.2994 178.5995 179.9976 138.5246 -99.2159 19.0857 101.7675 -86.6502 171.483 -8.7545 -8.9246 170.8379 122.5892 -61.0541 3.0527 179.4095 -114.2654 62.0914 14.0959 -169.0202 132.187 -50.929 -109.1683 67.7156 -10.0487 170.1943 178.4464 -1.3106 -170.8127 9.304 0.9274 -178.9559 0.0652 -179.8392 179.8306 -0.0739 -0.4568 179.3623 179.7753 -0.4056 1.4831 121.665 -118.665 -178.7528 -58.5709 61.0991 -178.9509 0.9554 0.8188 -179.2749 127.0376 -113.8652 4.7462 -49.7003 69.3969 -171.9917 -178.821 1.3199 0.3005 -179.5586 178.8298 -1.534 -0.2362 179.4001 -0.0427 -179.8615 179.839 0.0202 -0.1372 179.943 179.723 -0.1969 0.0085 179.9562 -179.6299 0.3177 -0.0868 -179.9783 179.8328 -0.0587 0.1526 -179.9561 -179.7947 0.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 86478 LenC2= 13631 LenP2D= 42079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.73D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00361 0.00556 0.00687 0.00804 0.00915 0.01211 0.01534 0.01544 0.01590 0.01698 0.01760 0.01856 0.01939 0.01984 0.02006 0.02056 0.02080 0.02087 0.02091 0.02100 0.02108 0.02110 0.02120 0.02125 0.02137 0.02138 0.02770 0.03737 0.05197 0.06278 0.06706 0.07180 0.07304 0.07416 0.07627 0.09184 0.09635 0.10839 0.15114 0.15617 0.15854 0.15996 0.16000 0.16000 0.16000 0.16001 0.16004 0.16008 0.16019 0.16022 0.16031 0.16079 0.16416 0.17763 0.19627 0.21722 0.21994 0.22009 0.22185 0.22539 0.23264 0.23570 0.23789 0.24205 0.24556 0.24971 0.25013 0.25034 0.25656 0.25800 0.26995 0.27989 0.30015 0.30641 0.32165 0.33207 0.33348 0.33426 0.33543 0.33604 0.33653 0.33777 0.33818 0.34055 0.34173 0.34273 0.34486 0.34654 0.34797 0.34819 0.35103 0.35139 0.35668 0.38649 0.40566 0.41034 0.41108 0.41653 0.42015 0.42385 0.43668 0.44215 0.45174 0.45471 0.45754 0.45963 0.46523 0.47072 0.47823 0.52603 0.68670 0.70629 0.91327 0.94956 0.96429 1.00464 RFO step: Lambda=-2.58746879D-07. 1 2 3 0.00123976 0.00000129 0.00000000 0.00000113 0.00000004 0.00000004 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 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.38979 2.37682 2.43814 2.45907 2.61071 2.70291 1.94655 2.44682 2.81902 2.69311 2.77507 2.97263 2.92613 2.10630 2.68823 2.68288 2.66810 2.69339 2.86452 2.66844 2.06687 2.85512 2.68726 2.68446 2.65504 2.06915 2.07169 2.08300 2.08965 2.08982 2.66193 2.07085 2.66811 2.06161 2.09134 2.08924 2.07988 2.67382 2.07019 2.67075 2.07074 2.06973 2.23227 2.04611 2.00426 1.94094 2.02904 2.14780 2.07066 2.06472 1.87698 1.89730 1.92623 2.02106 1.86736 1.87442 2.10443 2.10860 2.05942 2.18800 2.14263 1.95247 2.06190 2.11545 2.10578 2.09995 2.06115 2.12146 2.10019 2.11565 2.06718 2.08071 2.14769 2.05235 2.03865 2.14960 2.09493 2.10025 2.05919 2.12364 2.12283 2.07951 2.08083 1.94978 1.93852 1.93907 1.88214 1.88297 1.86806 2.09296 2.09366 2.09656 2.07995 2.09039 2.11285 1.93888 1.90022 1.91544 1.85476 1.92064 1.93323 2.10241 2.08283 2.09794 2.11414 2.07592 2.09313 2.08197 2.09993 2.10129 0.01176 -3.11641 -3.09244 0.06258 3.11627 -0.02224 -0.06196 3.08271 3.07153 1.83415 -2.24850 -0.19701 2.51742 -0.78423 2.83533 -0.34367 -0.30948 2.79471 2.13046 -1.02415 0.00528 3.13385 -2.08329 1.04528 0.25478 -2.95948 2.36909 -0.84517 -1.82938 1.23955 -0.21744 2.96288 3.07979 -0.02308 -2.97915 0.14669 0.00642 3.13225 0.00196 -3.11993 3.13310 0.01121 -0.01860 3.12609 3.13339 -0.00511 0.01033 2.11256 -2.09335 3.14120 -1.03975 1.03753 -3.08468 0.03775 0.01902 3.14145 2.23539 -2.01115 0.10747 -0.83053 1.20612 -2.95845 -3.13875 0.00609 -0.00013 -3.13848 3.13897 -0.00366 0.00055 3.14110 0.01440 -3.13028 -3.11084 0.02766 0.00030 3.14134 3.13864 -0.00350 -0.00115 3.14076 3.14150 0.00022 -0.00087 3.14024 3.14127 -0.00081 0.00131 -3.13980 -3.14060 0.00147 -0.00001 -0.00006 0.00009 0.00006 0.00000 0.00004 -0.00002 -0.00012 0.00001 -0.00001 -0.00005 0.00004 0.00005 -0.00004 -0.00002 0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00003 0.00002 0.00002 0.00002 0.00004 0.00002 -0.00007 0.00008 -0.00001 -0.00001 -0.00010 0.00000 0.00004 -0.00008 0.00005 0.00003 -0.00001 -0.00005 0.00006 0.00001 0.00000 -0.00001 -0.00007 0.00008 -0.00001 0.00000 0.00001 -0.00001 0.00011 -0.00001 -0.00009 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00006 0.00000 -0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00004 0.00000 0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00005 -0.00015 0.00002 0.00004 0.00002 -0.00007 0.00002 0.00006 -0.00002 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00009 0.00002 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0.00006 0.00003 0.00007 0.00001 0.00005 -0.00001 -0.00001 -0.00001 0.00008 0.00004 0.00002 0.00009 0.00001 0.00004 -0.00016 0.00013 0.00003 0.00002 0.00007 0.00024 -0.00003 -0.00022 0.00002 0.00023 0.00020 -0.00062 -0.00003 0.00022 -0.00018 0.00002 0.00020 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00004 -0.00018 0.00028 -0.00010 0.00002 0.00013 -0.00015 0.00068 -0.00006 -0.00057 -0.00006 0.00006 0.00001 -0.00014 0.00007 0.00007 -0.00003 0.00000 0.00003 0.00004 -0.00003 0.00005 -0.00010 0.00003 0.00000 0.00000 0.00007 -0.00007 0.00000 -0.00002 0.00002 0.00029 -0.00015 0.00004 0.00019 0.00003 -0.00041 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00041 0.00011 0.00024 -0.00005 -0.00021 -0.00026 -0.00005 -0.00010 0.00009 0.00114 0.00053 0.00105 -0.00120 -0.00092 0.00114 0.00087 0.00092 0.00065 -0.00011 0.00017 -0.00001 0.00027 0.00012 0.00040 -0.00122 -0.00059 -0.00145 -0.00081 -0.00172 -0.00108 -0.00058 -0.00031 -0.00083 -0.00056 0.00018 0.00029 0.00041 0.00052 0.00041 0.00043 0.00064 0.00066 -0.00056 -0.00044 -0.00079 -0.00067 -0.00322 -0.00335 -0.00333 -0.00299 -0.00311 -0.00309 0.00042 0.00040 0.00015 0.00013 0.00247 0.00278 0.00221 0.00177 0.00208 0.00152 -0.00003 -0.00002 0.00002 0.00003 0.00007 0.00019 0.00002 0.00014 0.00014 0.00003 0.00003 -0.00009 -0.00007 -0.00007 -0.00007 -0.00007 -0.00002 -0.00007 -0.00014 -0.00019 0.00007 0.00015 0.00007 0.00015 -0.00003 -0.00010 0.00002 -0.00005 2.38977 2.37669 2.43835 2.45896 2.61072 2.70296 1.94647 2.44678 2.81892 2.69333 2.77513 2.97285 2.92641 2.10616 2.68818 2.68291 2.66807 2.69352 2.86454 2.66848 2.06692 2.85533 2.68731 2.68453 2.65516 2.06914 2.07170 2.08304 2.08970 2.08985 2.66200 2.07086 2.66815 2.06159 2.09133 2.08923 2.07996 2.67386 2.07021 2.67084 2.07076 2.06976 2.23212 2.04625 2.00429 1.94095 2.02911 2.14805 2.07063 2.06450 1.87700 1.89753 1.92643 2.02043 1.86733 1.87464 2.10424 2.10862 2.05962 2.18802 2.14263 1.95246 2.06194 2.11545 2.10574 2.09977 2.06143 2.12135 2.10021 2.11578 2.06703 2.08139 2.14762 2.05178 2.03858 2.14966 2.09493 2.10011 2.05926 2.12371 2.12280 2.07951 2.08087 1.94982 1.93850 1.93912 1.88203 1.88301 1.86806 2.09296 2.09373 2.09649 2.07995 2.09037 2.11287 1.93917 1.90007 1.91548 1.85495 1.92066 1.93282 2.10241 2.08286 2.09792 2.11413 2.07596 2.09309 2.08198 2.09992 2.10129 0.01216 -3.11630 -3.09220 0.06253 3.11606 -0.02250 -0.06201 3.08262 3.07162 1.83528 -2.24798 -0.19596 2.51622 -0.78515 2.83647 -0.34280 -0.30855 2.79536 2.13034 -1.02399 0.00527 3.13412 -2.08317 1.04568 0.25356 -2.96006 2.36764 -0.84598 -1.83109 1.23847 -0.21802 2.96257 3.07896 -0.02364 -2.97897 0.14697 0.00683 3.13278 0.00237 -3.11950 3.13373 0.01187 -0.01915 3.12564 3.13261 -0.00578 0.00710 2.10921 -2.09668 3.13821 -1.04286 1.03444 -3.08426 0.03815 0.01917 3.14157 2.23785 -2.00837 0.10968 -0.82876 1.20820 -2.95693 -3.13877 0.00606 -0.00011 -3.13846 3.13903 -0.00347 0.00057 3.14125 0.01455 -3.13025 -3.11081 0.02757 0.00023 3.14128 3.13857 -0.00357 -0.00116 3.14070 3.14135 0.00003 -0.00080 3.14038 3.14134 -0.00066 0.00128 -3.13991 -3.14058 0.00142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000026 0.007426 0.001240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.726053e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 5 6 6 7 8 9 9 9 10 10 12 12 12 13 14 15 16 16 17 17 18 19 19 19 20 20 21 21 22 22 22 23 23 24 24 25 11 15 8 8 11 16 28 7 9 10 13 11 15 26 13 17 14 18 19 14 27 22 20 21 18 29 30 31 32 33 23 34 24 35 36 37 38 25 39 25 40 41 1.2646 1.2578 1.2902 1.3013 1.3815 1.4303 1.0301 1.2948 1.4918 1.4251 1.4685 1.573 1.5484 1.1146 1.4226 1.4197 1.4119 1.4253 1.5158 1.4121 1.0937 1.5109 1.422 1.4206 1.405 1.0949 1.0963 1.1023 1.1058 1.1059 1.4086 1.0958 1.4119 1.091 1.1067 1.1056 1.1006 1.4149 1.0955 1.4133 1.0958 1.0953 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 11 11 16 7 6 3 3 4 6 6 6 11 11 15 7 7 13 1 1 5 14 14 18 8 8 10 12 12 13 2 2 9 5 5 20 10 10 18 12 12 17 12 12 12 31 31 32 16 16 23 16 16 24 15 15 15 36 36 37 20 20 25 21 21 25 23 23 24 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 16 28 28 9 10 4 13 13 11 15 26 15 26 26 13 17 17 5 9 9 18 19 19 10 14 14 13 27 27 9 22 22 20 21 21 18 29 29 17 30 30 31 32 33 32 33 33 23 34 34 24 35 35 36 37 38 37 38 38 25 39 39 25 40 40 24 41 41 127.8999 117.2337 114.8355 111.2074 116.2556 123.0601 118.6398 118.2998 107.5431 108.7071 110.3647 115.7979 106.9919 107.3966 120.5748 120.814 117.9962 125.3633 122.7637 111.8684 118.1381 121.2065 120.6526 120.3183 118.0953 121.5506 120.3321 121.2178 118.4407 119.2159 123.0535 117.591 116.806 123.1632 120.0305 120.3353 117.9829 121.6754 121.6294 119.1474 119.223 111.7141 111.0692 111.1003 107.8384 107.8863 107.0317 119.918 119.9578 120.124 119.1725 119.7703 121.0572 111.0897 108.8743 109.7464 106.2699 110.0443 110.7659 120.4595 119.3375 120.203 121.1313 118.9413 119.9274 119.2881 120.3169 120.395 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 28 28 11 11 28 28 9 7 7 7 6 6 3 3 4 4 6 6 15 15 26 26 6 6 11 11 26 26 7 7 17 17 7 7 13 13 18 18 19 19 14 14 19 19 14 14 14 18 18 18 8 8 10 10 2 2 2 9 9 9 5 5 21 21 5 5 20 20 10 10 29 29 16 16 34 34 16 16 35 35 20 20 39 39 21 21 40 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 11 11 11 11 16 16 16 16 7 9 9 9 10 10 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 19 19 14 14 14 14 22 22 22 22 22 22 20 20 20 20 21 21 21 21 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 1 9 1 9 20 21 20 21 10 11 15 26 13 17 10 14 10 14 1 5 1 5 1 5 2 22 2 22 2 22 8 14 8 14 18 29 18 29 13 27 13 27 17 30 17 30 31 32 33 31 32 33 12 27 12 27 36 37 38 36 37 38 23 34 23 34 24 35 24 35 12 30 12 30 25 39 25 39 25 40 25 40 24 41 24 41 23 41 23 0.6736 -178.5572 -177.1836 3.5857 178.5494 -1.2742 -3.5501 176.6263 175.9856 105.089 -128.8298 -11.2877 144.2374 -44.9328 162.4526 -19.6906 -17.7317 160.1251 122.0663 -58.6797 0.3025 179.5565 -119.3638 59.8902 14.598 -169.5655 135.7389 -48.4247 -104.8157 71.0208 -12.4583 169.7603 176.459 -1.3223 -170.6926 8.4046 0.3677 179.4649 0.1123 -178.7587 179.5132 0.6422 -1.0655 179.1115 179.5301 -0.2929 0.5917 121.0409 -119.9399 179.9777 -59.5731 59.446 -176.7393 2.1627 1.0897 179.9917 128.0782 -115.2303 6.1576 -47.5859 69.1056 -169.5065 -179.8369 0.3487 -0.0075 -179.8219 179.8495 -0.2099 0.0314 179.9719 0.8252 -179.3519 -178.2379 1.5849 0.0169 179.9857 179.831 -0.2003 -0.0657 179.9525 179.9945 0.0126 -0.05 179.9223 179.9815 -0.0462 0.075 -179.8973 -179.9433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.20629999999977 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8.610022 2.438830 7.900983 5.623849 3.824972 0.000000 10.407835 8.343358 5.843193 6.850603 9.094895 7.005092 6.248527 5.715955 8.373154 4.888448 9.343807 2.173874 4.495512 3.286896 8.964709 10.033083 4.202826 2.873388 1.105794 9.891511 11.247753 10.453046 10.985653 12.210881 12.104309 8.468166 3.565610 8.262789 4.970125 2.808645 1.784537 0.000000 10.083671 8.456147 5.908020 6.718132 8.794004 6.893333 6.308563 5.682927 8.359505 4.889873 9.102223 2.174334 4.487389 3.281026 9.026465 9.580836 4.206946 2.873072 1.105887 9.424135 10.697552 10.536118 10.407689 11.563416 11.443101 8.641171 3.550194 8.052606 4.983552 2.804460 1.785156 1.778239 0.000000 4.894449 7.103346 4.082224 2.359144 2.634693 4.699711 4.330853 3.523575 4.769765 4.904756 4.013904 6.966701 4.644401 5.803302 6.294126 2.186187 6.234399 7.122989 8.261725 1.095849 3.454383 6.982139 2.175905 3.916296 3.443592 4.663141 5.956471 2.279488 6.710276 8.146612 8.262881 9.065302 8.695901 0.000000 2.200402 6.163541 7.954414 5.726553 2.756062 5.047451 5.754603 6.948537 4.340984 6.798237 2.774723 9.382013 7.402683 8.688302 5.116580 2.178797 7.661439 8.891351 10.807027 3.448769 1.090956 5.065390 3.926485 2.184704 3.452150 4.818842 9.254540 3.764254 7.507699 9.627312 11.178055 11.526745 10.996562 4.353071 0.000000 3.225628 3.202300 8.511800 6.543969 4.400089 4.229256 4.923061 7.408898 2.816946 6.274157 3.274740 9.038379 7.371249 8.671413 2.170433 5.464467 6.770098 8.158046 10.517981 6.619039 5.724699 1.106691 7.777931 7.039210 7.969980 2.731349 9.508566 4.769011 6.205370 8.693601 11.132030 10.777807 10.962383 6.773327 5.130695 0.000000 2.292853 3.109904 8.979905 6.855981 4.252212 4.176191 5.216260 7.776429 2.939288 6.463152 2.908192 9.184688 7.644683 8.914487 2.141429 5.163561 6.826998 8.211838 10.649286 6.504732 5.113169 1.105577 7.567861 6.421774 7.541967 3.459909 9.799300 4.875994 6.164622 8.668716 11.321513 11.005438 10.925158 6.856814 4.289867 1.769926 0.000000 3.953963 2.571244 9.510424 7.602168 5.520627 4.619484 5.542750 8.325187 3.537163 6.704154 4.205483 9.257999 7.988575 9.160935 2.148888 6.645079 6.832201 8.163982 10.665433 7.888986 6.802356 1.100623 9.067377 8.148415 9.191243 3.842034 10.113078 5.896975 6.029338 8.484490 11.420951 10.841507 10.993621 8.056503 6.054025 1.808619 1.815633 0.000000 6.419090 9.332467 5.894224 4.709295 4.595774 7.018247 6.783690 5.672685 6.991104 7.261348 5.901671 9.019560 6.860199 7.825410 8.438788 3.439817 8.532660 9.309007 10.165429 2.167140 3.931029 8.919506 1.095495 3.436823 2.182124 6.957702 7.772654 4.611531 9.024519 10.311674 10.023218 11.072068 10.494527 2.495363 5.021945 8.686220 8.576630 10.017000 0.000000 4.705222 8.644906 9.016076 7.026585 4.666921 7.258575 7.772047 8.246677 6.710287 8.654372 5.143378 10.992033 8.959508 10.149560 7.607375 3.431927 9.626246 10.723430 12.322465 3.916232 2.166008 7.522068 3.435509 1.095790 2.177948 7.067246 10.513129 5.498935 9.634915 11.518545 12.533424 13.163085 12.466225 5.012075 2.505103 7.483996 6.712032 8.498638 4.346191 0.000000 6.363144 9.979829 8.203212 6.655492 5.358965 8.052789 8.193979 7.760294 7.764795 8.857980 6.341373 10.856334 8.758337 9.809326 8.981121 3.930432 10.003254 10.916406 12.063055 3.443354 3.451468 9.153118 2.183142 2.182513 1.095252 7.924335 9.911497 5.829785 10.282050 11.828028 12.051484 12.983409 12.264217 4.348286 4.356861 8.989641 8.534823 10.214850 2.518895 2.514150 0.000000 0.2685634 0.1422897 0.0996525 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= 268 268 268 268 268 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 16653 NPrTT= 86478 LenC2= 13723 LenP2D= 42274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.95D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 267 267 267 267 267 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1175.08687763908 -1173.83149709746 1.255380541626 -1174.82750986022 -0.996012762759 -1173.29258505086 1.534924809351 -1175.62163999096 -2.329054940094 -1175.60709534666 0.014544644299 -1175.61709142483 -0.009996078174 -1175.67685040752 -0.059758982688 -1175.67785832668 -0.001007919155 -1175.67796989517 -0.000111568490 -1175.67803730164 -0.000067406477 -1175.67804750001 -0.000010198366 -1175.67806474121 -0.000017241199 -1175.67806391630 0.000000824904 -1175.67806514321 -0.000001226903 -1175.67806511894 0.000000024267 -1175.67806528423 -0.000000165285 -1175.67806530100 -0.000000016778 -1175.67806530193 -0.000000000929 -1175.67806530200 -0.000000000065 -1175.67806530199 0.000000000004 -1175.67806530 21 1.171625352723e+03 -6.903270056008e+03 2.476631078382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29307950e+00 -2.63425919e-01 2.17953330e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.045915635 0.034872435 -0.041095710 -0.068542906 0.023383775 -0.029420274 -0.019958693 -0.089752611 0.031760585 0.085911399 0.045770914 0.006021222 -0.001726759 -0.001538053 -0.003229954 0.033599730 0.010288026 -0.034359862 -0.032693910 -0.012630954 0.035167778 -0.055316502 0.038458657 -0.032332072 -0.003181295 -0.004331773 0.009272960 0.014704359 0.009637819 0.001776740 -0.033797379 -0.040221097 0.040574420 -0.003713777 -0.001624126 -0.000467968 -0.011360645 -0.000635810 -0.002297065 0.004706576 -0.008039518 0.004573129 0.055856559 -0.023908269 0.026704106 -0.018306900 0.007972999 0.007797213 0.005591008 0.010353103 -0.000614868 -0.005557119 0.000443533 -0.003044392 -0.011558592 -0.008181273 -0.002172676 -0.004288437 0.000845840 0.002105045 0.004641314 0.014041020 -0.006442946 0.017381187 0.019309196 -0.006959638 0.000064037 -0.010641762 0.003038140 0.006738796 0.002008055 -0.004176619 0.008628381 -0.006865057 -0.002291144 -0.005221590 -0.002146956 -0.007792380 0.000920930 0.002303104 -0.000683091 0.000708056 0.004628678 -0.002530056 0.001679871 -0.000012677 0.001464073 -0.001501595 0.000771895 -0.001278422 0.001869931 -0.002210921 0.001371534 -0.003008625 0.002206572 0.000780368 -0.001321772 0.000789399 -0.003451132 -0.004190906 -0.000378791 0.002237021 -0.001248264 -0.003239427 0.001701382 0.000933190 -0.004056897 0.005934110 -0.004978746 -0.002533096 0.003642897 -0.005194350 0.000544193 0.000481187 -0.000264462 -0.003702761 0.001169157 0.002833609 0.001502556 -0.001867022 0.004248659 -0.003479940 -0.001065778 0.089752611 0.020687751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1175.71178559207 -1175.71182639220 -0.000040800130 -1175.71181864205 0.000007750151 -1175.71182687331 -0.000008231260 -1175.71182696577 -0.000000092464 -1175.71182707225 -0.000000106476 -1175.71182707657 -0.000000004326 -1175.71182707695 -0.000000000378 -1175.71182707696 -0.000000000008 -1175.71182707692 0.000000000033 -1175.71182708 10 1.170285317762e+03 -6.880449203562e+03 2.466087494666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13251 0.85917 0.97308 0.86421 1.13071 1.21656 1.03209 0.32326 0.37650 0.33987 1.13257 0.85912 0.98050 0.86407 1.08445 1.32123 0.95380 0.25144 0.41488 0.33361 1.13277 0.85881 0.99233 0.93209 1.33684 0.93787 1.00907 0.42862 0.24661 0.31927 1.13271 0.85887 0.98207 0.94735 0.92791 1.19341 1.17687 0.19792 0.39290 0.41877 1.15914 0.83106 0.82254 0.77143 1.02540 0.98545 1.11012 0.25363 0.09705 0.39955 1.16015 0.82988 0.91742 0.90598 0.85802 0.82268 1.09967 0.12491 0.11429 0.20734 1.15994 0.83003 0.90519 0.83128 0.90459 0.85238 1.09303 0.15296 0.11124 0.23947 1.15965 0.83049 0.89147 0.65691 0.96813 0.96760 0.97595 0.12385 0.16199 0.24184 1.17432 0.81381 0.73136 0.66982 0.82229 0.87966 0.92240 0.06211 0.10033 0.19897 1.17435 0.81391 0.76925 0.36529 0.87732 0.88839 0.82574 0.05883 -0.05689 0.13822 1.17451 0.81412 0.78442 0.27875 0.85729 0.84495 0.78015 0.06748 0.07041 0.12053 1.17444 0.81403 0.76134 0.39096 0.88863 0.88793 0.79074 -0.08655 -0.19469 0.08268 1.17435 0.81385 0.76377 0.37990 0.85559 0.89470 0.83391 -0.05302 -0.07781 0.14618 1.17437 0.81396 0.75377 0.58419 0.87939 0.93876 0.80178 0.17416 0.21707 0.20706 1.17470 0.81385 0.79710 0.34032 0.86044 0.89909 0.66840 0.02813 0.08407 0.13563 1.17440 0.81410 0.76657 0.30465 0.84345 0.88063 0.84484 -0.06902 -0.10841 0.09626 1.17438 0.81403 0.75686 0.55801 0.88968 0.94659 0.77725 0.03875 0.17691 0.16221 1.17442 0.81402 0.75619 0.56985 0.90938 0.89598 0.79691 0.14701 0.05655 0.21639 1.17418 0.81433 0.72309 0.73689 0.88164 0.92398 0.93251 0.15656 0.22669 0.22697 1.17435 0.81407 0.74970 0.56729 0.91613 0.89182 0.81855 0.19774 0.07846 0.23651 1.17436 0.81409 0.75248 0.54848 0.86634 0.95686 0.80070 0.06551 0.16792 0.20179 1.17418 0.81428 0.72703 0.71909 0.91107 0.91038 0.92671 0.18114 0.18786 0.21442 1.17442 0.81415 0.75623 0.52203 0.87949 0.92647 0.79786 0.00825 0.14265 0.18538 1.17442 0.81412 0.75583 0.53387 0.89863 0.90365 0.80013 0.14595 -0.02715 0.21729 1.17441 0.81418 0.75485 0.53020 0.89370 0.91188 0.79964 0.11915 0.07033 0.18065 0.50059 0.22164 0.50703 0.20300 0.48144 0.14117 0.50591 0.20469 0.51293 0.23894 0.51027 0.25402 0.50601 0.25337 0.50599 0.25317 0.51167 0.21296 0.50715 0.19116 0.50387 0.26594 0.49357 0.20916 0.50545 0.24670 0.51568 0.25497 0.51572 0.25760 0.51570 0.25526 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.247958 -0.195669 -0.194265 -0.228797 -0.455375 -0.040333 -0.080098 0.022113 -0.375073 0.145592 0.207397 0.490491 0.268574 -0.544519 0.198272 0.452529 -0.294667 -0.336698 -0.796835 -0.444610 -0.348528 -0.766169 -0.206923 -0.216737 -0.248996 0.277768 0.289966 0.377385 0.289407 0.248124 0.235716 0.240612 0.240842 0.275368 0.301690 0.230189 0.297277 0.247857 0.229350 0.226688 0.229039 0.00000 -1.62144242e+00 -6.09964568e-01 4.57403736e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1213 -1.5504 0.1163 4.4048 -112.4958 -149.3619 -150.6194 6.5232 6.2185 12.0703 24.9966 -11.8695 -13.1271 6.5232 6.2185 12.0703 -173.3539 -61.1642 -44.6220 29.8883 -83.2937 -64.8440 -8.6802 9.5967 -0.4493 3.3049 -7756.6680 -4492.4429 -673.2001 -260.8350 167.7824 -158.5935 280.8040 239.5549 177.2342 -2086.2911 -1621.0218 -909.6191 82.9405 123.9250 -95.9288 0 -1175.7118271 5.675E-9 3.294E-5 18.5843487,-8.8247049,-9.7596438,4.8498641,4.6233398,8.9739799 C01 [X(C17H16N4O4)] -1.6214424 -0.6099646 0.0457404 @ -0.000024202 0.000008676 -0.000007227 0.000078616 0.000026583 -0.000012121 -0.000029632 -0.000065378 0.000054250 0.000043019 0.000066835 -0.000013812 -0.000064272 -0.000001692 0.000024007 -0.000051455 -0.000056724 0.000094533 0.000040227 0.000038163 -0.000078516 -0.000029055 0.000033363 -0.000068481 -0.000017449 -0.000061712 0.000070998 -0.000030443 0.000015844 0.000002208 0.000092396 0.000014694 0.000011571 0.000019092 -0.000048912 0.000018496 0.000038960 -0.000044197 0.000056850 -0.000034570 0.000053871 -0.000004931 -0.000151147 0.000023311 -0.000034202 0.000034483 0.000012500 -0.000016999 0.000002208 0.000023910 -0.000018379 -0.000009631 0.000018763 -0.000024487 0.000013756 0.000011736 0.000000877 -0.000019066 0.000009574 0.000011302 -0.000002347 0.000005671 -0.000007709 0.000031452 -0.000059137 0.000035932 0.000005628 -0.000006927 -0.000005188 0.000004087 0.000015023 -0.000004108 0.000001123 -0.000012039 0.000006529 0.000016585 -0.000012846 -0.000040525 0.000010947 -0.000014516 0.000006645 0.000012763 0.000001397 -0.000011313 0.000014808 -0.000000696 0.000004609 -0.000001340 -0.000012843 -0.000009444 0.000001115 -0.000012289 -0.000002583 -0.000004487 -0.000004968 0.000025649 -0.000014375 0.000010975 -0.000002353 0.000010258 -0.000008072 -0.000005323 0.000000222 -0.000004032 -0.000000213 0.000004847 0.000001972 -0.000010329 -0.000009563 0.000024531 -0.000026922 0.000007531 0.000021852 -0.000012095 0.000004348 -0.000003416 0.000003417 0.000001036 -0.000003517 -0.000005219 0.000003527 -0.000005330 -0.000005391 324.20629999999977 AuxInfo=1/0/N:19,22,25,23,24,20,21,18,17,14,12,15,16,10,13,9,11,5,7,6,8,2,1,3,4/E:(4,5)(6,7)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.2,20.2,22.1,23.1,24.1,25.1/rA:41O1O1O1O1NN2N2NCC3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s4;s6;s7;s1s5s9;;s8s10;s12s13;s2s9;s5;s10;s12s17;s12;s16;s16;s15;s20;s21;s23s24;s9;s14;s5;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000221491 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H16N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.20629999999977 0 1 AuxInfo=1/0/N:19,22,25,23,24,20,21,18,17,14,12,15,16,10,13,9,11,5,7,6,8,2,1,3,4/E:(4,5)(6,7)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.2,20.2,22.1,23.1,24.1,25.1/rA:41O1O1O1O1NN2N2NCC3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s4;s6;s7;s1s5s9;;s8s10;s12s13;s2s9;s5;s10;s12s17;s12;s16;s16;s15;s20;s21;s23s24;s9;s14;s5;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7443.inp" -scrdir="/scratch/" chk=000221491-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 000221491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000166 0.000053 0.136881 0.026972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.239960e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2068.3645821366 282 664 282 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.20629999999977 AuxInfo=1/0/N:19,22,25,23,24,20,21,18,17,14,12,15,16,10,13,9,11,5,7,6,8,2,1,3,4/E:(4,5)(6,7)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.2,20.2,22.1,23.1,24.1,25.1/rA:41O1O1O1O1NN2N2NCC3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s4;s6;s7;s1s5s9;;s8s10;s12s13;s2s9;s5;s10;s12s17;s12;s16;s16;s15;s20;s21;s23s24;s9;s14;s5;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.018438 0.000000 7.617213 7.738030 0.000000 5.360123 6.067933 2.278102 0.000000 2.351636 4.785111 5.422597 3.145135 0.000000 3.476840 2.678312 5.288057 3.504692 2.865108 0.000000 4.432892 3.612500 4.134061 2.608663 3.178228 1.294801 0.000000 6.444126 6.513336 1.290207 1.301285 4.348181 4.011894 2.901704 0.000000 2.495370 2.425047 6.104610 4.098900 2.449904 1.491761 2.302022 4.887937 0.000000 5.625419 4.473815 3.648274 2.828468 4.275540 2.310869 1.425133 2.507836 3.631751 0.000000 1.264621 3.680061 6.397317 4.158785 1.381529 2.472746 3.251959 5.221046 1.573047 4.490763 0.000000 8.369424 6.805937 4.191966 4.802581 6.964028 5.058944 4.284576 3.774814 6.459811 2.869556 7.288616 0.000000 6.563140 5.860252 2.374316 2.379440 4.811984 3.544469 2.473278 1.468502 4.737119 1.422551 5.370775 2.449719 0.000000 7.877990 6.880400 2.784023 3.621299 6.172161 4.752802 3.767018 2.470543 6.044426 2.473820 6.718344 1.411899 1.412079 0.000000 2.949908 1.257762 7.480694 5.589321 3.845522 2.470773 3.444418 6.258327 1.548438 4.603230 2.644281 7.240705 5.883739 7.074033 0.000000 2.993668 6.127200 5.876508 3.717838 1.430318 4.210334 4.458935 4.979660 3.846997 5.385328 2.526283 7.867455 5.680195 6.966971 5.151581 0.000000 6.290371 4.348408 4.802603 4.229509 5.350426 2.873503 2.473759 3.789612 4.280158 1.419720 5.300437 2.470975 2.436254 2.828448 4.848336 6.504585 0.000000 7.635673 5.638301 5.007177 5.018366 6.583287 4.258233 3.751494 4.264386 5.679637 2.450401 6.645871 1.425279 2.797435 2.433706 6.228080 7.635812 1.404987 0.000000 9.846611 8.169340 5.158633 6.145679 8.435309 6.550157 5.799022 5.019935 7.963611 4.385312 8.785047 1.515839 3.846692 2.551278 8.688271 9.273998 3.855542 2.555810 0.000000 4.390950 7.176425 5.148716 3.295383 2.429508 4.950491 4.856795 4.504364 4.831723 5.559113 3.754153 7.751164 5.489318 6.676051 6.271884 1.422036 6.809503 7.780074 9.070644 0.000000 2.912698 6.667957 7.272056 5.125666 2.507337 5.141557 5.632237 6.370780 4.598968 6.591378 3.057759 9.078469 6.995435 8.259720 5.634838 1.420557 7.588926 8.749344 10.475197 2.462137 0.000000 2.956516 2.436721 8.650537 6.656195 4.444796 3.865949 4.785772 7.467197 2.616765 6.039787 3.143748 8.731120 7.256786 8.501303 1.510864 5.557423 6.355184 7.736003 10.187211 6.796142 5.757086 0.000000 5.385263 8.495295 6.062562 4.501239 3.729415 6.312201 6.244128 5.610354 6.171768 6.863139 4.965231 8.867325 6.674370 7.755998 7.560563 2.450426 8.095461 8.989994 10.104811 1.408632 2.835553 7.972586 0.000000 4.275336 8.074353 7.929402 5.959549 3.776856 6.461074 6.858716 7.181657 5.992098 7.715328 4.464574 10.038211 7.948125 9.142745 7.045624 2.442694 8.755415 9.833571 11.371691 2.820451 1.411901 7.115512 2.440483 0.000000 5.348469 8.899623 7.418879 5.717303 4.263850 6.971974 7.131622 6.872417 6.671686 7.846276 5.261526 9.956859 7.823223 8.933619 7.904361 2.835183 8.991865 9.954196 11.216187 2.450916 2.460523 8.120664 1.414925 1.413301 0.000000 3.170416 3.026803 5.793183 3.900108 2.689457 2.150566 2.363963 4.685861 1.114606 3.779113 2.177521 6.607594 4.714130 6.058557 2.161491 4.055967 4.603342 5.962222 8.112743 4.861007 4.947885 2.943101 6.219949 6.286838 6.839345 0.000000 8.635073 7.901700 2.435336 3.906678 6.752560 5.674165 4.626573 2.646016 6.895659 3.448822 7.455765 2.188716 2.159011 1.093742 8.019108 7.395622 3.921618 3.439864 2.787689 6.900468 8.717652 9.408195 7.856762 9.478703 9.109085 6.831067 0.000000 3.235819 4.831695 4.435184 2.163569 1.030070 2.561495 2.462055 3.355091 2.499806 3.492216 2.066910 6.145522 3.887961 5.268405 4.037151 2.084345 4.706487 5.881744 7.614567 2.527390 3.387810 4.859927 3.933002 4.526684 4.755809 2.513078 5.815563 0.000000 5.917787 3.476730 5.760236 4.889962 5.395960 2.630736 2.680624 4.664562 3.926314 2.161783 5.064822 3.469931 3.421720 3.923139 4.169007 6.637540 1.094949 2.188273 4.742785 7.156944 7.592185 5.669227 8.472237 8.839793 9.242473 4.390696 5.016131 4.912696 0.000000 8.272493 5.918219 6.080504 6.089346 7.445880 4.953884 4.630857 5.360267 6.350696 3.438368 7.373043 2.180676 3.893655 3.426628 6.682036 8.524985 2.163282 1.096289 2.753958 8.753030 9.565727 8.178039 9.959095 10.674415 10.864915 6.709861 4.350834 6.814884 2.515430 0.000000 10.376820 8.980120 4.859114 6.206254 8.771281 7.163189 6.296896 4.992407 8.539923 4.909065 9.270768 2.179255 4.070353 2.661555 9.396748 9.501985 4.649236 3.476707 1.102277 9.134234 10.746652 10.876477 10.081729 11.550261 11.260176 8.610021 2.438830 7.900982 5.623848 3.824972 0.000000 10.407834 8.343358 5.843193 6.850602 9.094895 7.005092 6.248527 5.715954 8.373154 4.888448 9.343808 2.173874 4.495512 3.286896 8.964708 10.033083 4.202825 2.873387 1.105794 9.891511 11.247752 10.453046 10.985652 12.210880 12.104309 8.468166 3.565610 8.262789 4.970124 2.808644 1.784537 0.000000 10.083671 8.456147 5.908019 6.718131 8.794004 6.893334 6.308563 5.682926 8.359506 4.889873 9.102224 2.174334 4.487389 3.281026 9.026465 9.580836 4.206945 2.873072 1.105887 9.424135 10.697552 10.536119 10.407689 11.563416 11.443101 8.641172 3.550194 8.052606 4.983552 2.804460 1.785155 1.778238 0.000000 4.894448 7.103346 4.082225 2.359144 2.634692 4.699710 4.330853 3.523575 4.769764 4.904756 4.013904 6.966701 4.644401 5.803303 6.294125 2.186187 6.234399 7.122989 8.261725 1.095848 3.454383 6.982139 2.175905 3.916296 3.443592 4.663140 5.956471 2.279488 6.710276 8.146612 8.262881 9.065302 8.695902 0.000000 2.200403 6.163542 7.954414 5.726553 2.756062 5.047451 5.754603 6.948537 4.340984 6.798238 2.774723 9.382014 7.402684 8.688303 5.116580 2.178797 7.661440 8.891352 10.807027 3.448770 1.090955 5.065391 3.926485 2.184703 3.452149 4.818842 9.254541 3.764254 7.507699 9.627312 11.178055 11.526745 10.996562 4.353071 0.000000 3.225628 3.202300 8.511800 6.543969 4.400089 4.229256 4.923061 7.408899 2.816945 6.274157 3.274740 9.038380 7.371249 8.671413 2.170434 5.464467 6.770098 8.158046 10.517981 6.619039 5.724698 1.106691 7.777931 7.039210 7.969979 2.731349 9.508567 4.769011 6.205370 8.693600 11.132030 10.777807 10.962383 6.773326 5.130694 0.000000 2.292853 3.109904 8.979905 6.855980 4.252211 4.176191 5.216260 7.776429 2.939287 6.463152 2.908192 9.184688 7.644683 8.914488 2.141429 5.163560 6.826998 8.211838 10.649286 6.504732 5.113168 1.105577 7.567860 6.421773 7.541966 3.459909 9.799300 4.875994 6.164622 8.668716 11.321513 11.005438 10.925158 6.856813 4.289867 1.769926 0.000000 3.953963 2.571245 9.510424 7.602168 5.520628 4.619485 5.542751 8.325188 3.537163 6.704154 4.205483 9.258000 7.988575 9.160936 2.148889 6.645078 6.832202 8.163982 10.665434 7.888986 6.802355 1.100623 9.067377 8.148415 9.191243 3.842035 10.113078 5.896975 6.029339 8.484490 11.420951 10.841508 10.993622 8.056503 6.054025 1.808619 1.815633 0.000000 6.419090 9.332467 5.894225 4.709295 4.595774 7.018247 6.783690 5.672686 6.991104 7.261348 5.901671 9.019560 6.860200 7.825411 8.438787 3.439818 8.532661 9.309008 10.165429 2.167140 3.931029 8.919506 1.095495 3.436822 2.182124 6.957703 7.772655 4.611532 9.024519 10.311674 10.023218 11.072068 10.494528 2.495363 5.021945 8.686220 8.576630 10.017000 0.000000 4.705222 8.644906 9.016077 7.026585 4.666921 7.258575 7.772046 8.246677 6.710287 8.654373 5.143378 10.992033 8.959508 10.149560 7.607374 3.431927 9.626246 10.723431 12.322465 3.916233 2.166008 7.522068 3.435509 1.095790 2.177948 7.067246 10.513129 5.498935 9.634915 11.518545 12.533424 13.163085 12.466225 5.012075 2.505103 7.483996 6.712032 8.498638 4.346191 0.000000 6.363144 9.979829 8.203213 6.655492 5.358964 8.052789 8.193978 7.760294 7.764795 8.857980 6.341372 10.856334 8.758337 9.809326 8.981120 3.930432 10.003254 10.916406 12.063055 3.443354 3.451468 9.153118 2.183142 2.182513 1.095251 7.924334 9.911497 5.829785 10.282049 11.828028 12.051484 12.983408 12.264217 4.348286 4.356860 8.989640 8.534822 10.214850 2.518894 2.514150 0.000000 C17H16N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.20629999999977 AuxInfo=1/0/N:19,22,25,23,24,20,21,18,17,14,12,15,16,10,13,9,11,5,7,6,8,2,1,3,4/E:(4,5)(6,7)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.2,20.2,22.1,23.1,24.1,25.1/rA:41O1O1O1O1NN2N2NCC3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s4;s6;s7;s1s5s9;;s8s10;s12s13;s2s9;s5;s10;s12s17;s12;s16;s16;s15;s20;s21;s23s24;s9;s14;s5;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2685635 0.1422897 0.0996525 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= 16653 NPrTT= 86478 LenC2= 13723 LenP2D= 42274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.95D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 267 267 267 267 267 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1175.10248993042 -1175.05255179692 0.049938133506 -1172.24512499277 2.807426804146 -1175.09930127059 -2.854176277818 -1173.82595589902 1.273345371571 -1175.65573454416 -1.829778645143 -1175.57869654069 0.077038003472 -1173.81114222950 1.767554311189 -1173.81104943604 0.000092793459 -1171.22139286422 2.589656571825 -1174.23740585915 -3.016012994935 -1161.93146073026 12.305945128894 -1173.24390999482 -11.312449264563 -1172.10362909666 1.140280898164 -1175.65963492428 -3.556005827621 -1175.58745667071 0.072178253566 -1175.49603589924 0.091420771472 -1175.69627627168 -0.200240372444 -1175.70954766779 -0.013271396104 -1175.71130224744 -0.001754579651 -1175.71181352931 -0.000511281875 -1175.71183282710 -0.000019297784 -1175.71183422632 -0.000001399217 -1175.71183541362 -0.000001187303 -1175.71183588857 -0.000000474951 -1175.71183602211 -0.000000133537 -1175.71183609420 -0.000000072093 -1175.71183610776 -0.000000013563 -1175.71183611071 -0.000000002942 -1175.71183611100 -0.000000000296 -1175.71183611102 -0.000000000018 -1175.71183611100 0.000000000018 -1175.71183611 32 1.170285295601e+03 -6.880449085539e+03 2.466087371690e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489444. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 1.08D+03 1.51D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 6.29D+02 7.79D+00. 123 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.85D+00 1.16D-01. 123 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.71D-03 2.58D-03. 101 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 3.33D-07 3.70D-05. 20 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 3.41D-11 4.91D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 8.48D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.01D-14 Solved reduced A of dimension 616 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.633 4.511 289.949 4.084 -21.345 133.296 681.026 62.820 647.018 -13.046 -113.544 261.146 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4825.100S Mon Dec 4 22:53:36 2017 -18.81848 -18.81594 -18.76933 -18.76018 -14.22706 -14.08366 -14.08017 -14.05329 -10.02865 -10.00776 -9.99571 -9.98634 -9.96571 -9.95936 -9.95680 -9.95062 -9.94816 -9.94719 -9.92042 -9.90794 -9.90661 -9.90654 -9.90458 -9.90200 -9.89856 -1.12418 -0.99120 -0.97104 -0.96756 -0.96392 -0.87550 -0.84099 -0.78200 -0.77069 -0.76188 -0.72665 -0.68909 -0.68428 -0.67685 -0.66671 -0.65429 -0.60761 -0.58870 -0.57570 -0.56318 -0.54422 -0.52185 -0.50824 -0.50093 -0.48912 -0.48580 -0.47740 -0.47527 -0.46378 -0.45291 -0.43917 -0.43354 -0.42426 -0.41994 -0.40617 -0.40204 -0.39667 -0.38959 -0.38710 -0.38616 -0.38070 -0.37562 -0.37184 -0.36448 -0.35860 -0.35579 -0.34588 -0.33774 -0.33632 -0.32493 -0.32031 -0.31764 -0.30380 -0.28514 -0.27746 -0.27632 -0.27462 -0.25952 -0.25496 -0.22688 -0.22608 -0.21748 -0.20732 -0.20259 -0.15573 -0.12947 -0.07693 -0.07018 -0.06533 -0.05348 -0.03766 -0.01192 0.03380 0.05982 0.06996 0.07773 0.08210 0.08746 0.09917 0.10310 0.10987 0.11791 0.11845 0.12462 0.12951 0.13452 0.13753 0.14079 0.14418 0.14980 0.15426 0.15942 0.16355 0.16611 0.16888 0.17356 0.17926 0.18533 0.19526 0.20332 0.21719 0.21869 0.22153 0.22637 0.22788 0.23248 0.23719 0.24493 0.25056 0.25448 0.25660 0.26537 0.27153 0.27988 0.28623 0.29311 0.29791 0.30303 0.30590 0.30865 0.31552 0.31780 0.32680 0.33109 0.33328 0.34395 0.34795 0.35142 0.35418 0.35834 0.36350 0.36352 0.36975 0.37652 0.38108 0.38689 0.39173 0.39239 0.40121 0.40324 0.40664 0.40994 0.41967 0.42707 0.43604 0.43916 0.44157 0.45579 0.46153 0.46872 0.47356 0.47584 0.48156 0.48725 0.49505 0.50004 0.51130 0.52237 0.53898 0.55532 0.56900 0.57229 0.58384 0.59001 0.59807 0.59936 0.60858 0.61925 0.63363 0.64048 0.64632 0.65099 0.65933 0.66377 0.68073 0.69204 0.70553 0.71657 0.72783 0.74693 0.75305 0.76113 0.79687 0.80301 0.82028 0.84126 0.84983 0.87004 0.87518 0.89283 0.90861 0.91183 0.91754 0.93303 0.93971 0.94382 0.94887 0.95771 0.97291 0.98114 0.99113 1.01181 1.02527 1.03365 1.03540 1.04855 1.07935 1.08795 1.08915 1.10901 1.12254 1.13099 1.15334 1.16380 1.22973 1.23328 1.24888 1.27614 1.28940 1.32564 1.33830 1.36546 1.38687 1.40492 1.43075 1.45887 1.46806 1.51129 1.57848 1.65318 1.71814 1.76683 22.24513 22.29035 22.41212 22.47824 22.51082 22.54953 22.55355 22.55942 22.60143 22.61461 22.61891 22.63249 22.63711 22.66076 22.68132 22.74276 22.77467 31.32777 31.37946 31.51318 31.51479 41.44213 41.51401 41.54239 41.54679 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.247956 -0.195704 -0.194253 -0.228842 -0.455325 -0.040323 -0.080222 0.022106 -0.375114 0.145708 0.207310 0.490446 0.268404 -0.544383 0.198336 0.452531 -0.294549 -0.336777 -0.796766 -0.444668 -0.348364 -0.766105 -0.206878 -0.216805 -0.248956 0.277800 0.289993 0.377380 0.289396 0.248148 0.235703 0.240598 0.240824 0.275388 0.301614 0.230171 0.297241 0.247845 0.229331 0.226708 0.229009 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 O O O O N N N N C C C C C C C C C C C C C C C C C -0.247956 -0.195704 -0.194253 -0.228842 -0.077945 -0.040323 -0.080222 0.022106 -0.097315 0.145708 0.207310 0.490446 0.268404 -0.254391 0.198336 0.452531 -0.005153 -0.088629 -0.079640 -0.169280 -0.046750 0.009152 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