Gaussian 09 GINC-KIMIK2063 CBGUSER 000250342 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.2166999999999 0 1 AuxInfo=1/0/N:20,14,21,15,17,10,18,12,11,9,16,19,6,7,4,8,3,13,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:35NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;;s7;s4;s3;s7s9;s5;s2s8;s10;s12s14;s7;s8;s13;s2s16;s17;s18s20;s6;s1;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25910.inp" -scrdir="/scratch/" chk=000250342.chk nprocshared=4 mem=3GB #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 000250342 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 3 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 16 17 17 18 18 19 20 20 21 5 6 23 13 19 4 5 10 6 9 12 22 8 11 16 13 17 11 24 14 25 26 15 27 18 15 28 29 19 30 20 31 21 32 33 21 34 35 1.4074 1.4043 1.001 1.393 1.3297 1.4493 1.4346 1.4075 1.3944 1.4466 1.4092 1.0766 1.44 1.4703 1.3796 1.4244 1.4289 1.3439 1.0966 1.3846 1.0878 1.0909 1.3837 1.0845 1.4342 1.4197 1.0886 1.0896 1.4299 1.0871 1.3728 1.09 1.3709 1.0911 1.0978 1.4265 1.0887 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 13 4 4 5 3 3 6 1 1 3 1 1 4 8 8 11 7 7 13 4 4 11 3 3 14 7 7 9 5 5 15 2 2 8 10 10 15 12 12 14 7 7 19 8 8 20 13 13 21 2 2 16 17 17 21 18 18 20 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 23 23 19 5 10 10 6 9 9 3 12 12 4 22 22 11 16 16 13 17 17 11 24 24 14 25 25 9 26 26 15 27 27 8 18 18 15 28 28 14 29 29 19 30 30 20 31 31 21 32 32 16 33 33 21 34 34 20 35 35 108.5228 125.7496 125.7272 118.0977 107.1169 133.9258 118.9571 107.1178 125.0078 127.8735 107.6128 130.2129 122.1743 109.6297 121.5608 128.8086 120.1171 118.8863 120.9867 117.9187 123.5268 118.5511 124.484 114.9049 120.6084 118.7638 119.9683 121.2679 122.9226 114.793 122.2842 117.0805 121.072 121.8475 122.2004 117.8871 119.9123 121.4676 120.032 118.5004 121.5566 119.8923 118.551 119.4601 121.3055 119.2303 120.5702 118.7394 120.6884 119.7848 118.0976 122.1175 123.4331 116.9561 119.6106 120.6093 120.7963 118.5941 120.567 120.7723 118.6605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 23 23 5 5 23 23 19 19 13 13 5 5 10 10 4 4 10 10 4 4 5 5 3 3 9 9 3 3 6 6 1 1 3 3 11 11 16 16 8 8 16 16 8 8 11 11 7 7 17 17 7 7 13 13 4 4 24 24 3 3 25 25 5 5 27 27 2 2 8 8 10 10 28 28 7 7 30 30 8 8 31 31 13 13 32 32 17 17 34 34 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 5 5 5 5 6 6 6 6 13 13 19 19 4 4 4 4 5 5 5 5 10 10 10 10 6 6 6 6 9 9 9 9 12 12 12 12 8 8 8 8 11 11 11 11 16 16 16 16 13 13 13 13 17 17 17 17 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 12 3 12 4 22 4 22 8 18 16 33 6 9 6 9 1 12 1 12 14 25 14 25 1 22 1 22 11 24 11 24 15 27 15 27 13 17 13 17 9 26 9 26 19 30 19 30 2 18 2 18 20 31 20 31 7 26 7 26 15 28 15 28 14 29 14 29 21 32 21 32 12 29 12 29 2 33 2 33 21 34 21 34 20 35 20 35 18 35 18 35 0.0313 -179.9483 -179.7327 0.2876 -0.0172 -179.7043 179.7468 0.0598 0.1366 -179.7058 -0.3574 179.8113 0.0229 179.7008 179.844 -0.4781 -0.0333 179.9484 -179.8861 0.0956 -179.9036 0.0137 -0.099 179.8183 -0.0038 179.654 -179.6696 -0.0118 172.6928 -6.7123 -7.6972 172.8978 179.9458 -0.0394 -0.0313 179.9835 178.1872 -2.4936 -0.6803 178.6388 127.9538 -52.218 -53.2028 126.6254 0.4886 179.7466 -178.3687 0.8892 0.3776 -179.7831 -178.9762 0.863 179.9705 -0.5538 -0.7144 178.7613 179.3324 -0.4831 -1.2945 178.8899 0.0437 -179.997 -179.8725 0.0868 -0.0273 179.9974 179.9578 -0.0175 179.4069 -0.4823 -0.4392 179.6716 0.0216 179.9973 -179.9382 0.0374 0.0415 179.8685 -179.232 0.5951 0.1348 179.944 -179.3306 0.4786 -0.1535 -179.9907 179.731 -0.1062 0.3108 -179.8486 -179.5026 0.338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10022 LenP2D= 32367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.03D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.01346 0.01611 0.01634 0.01635 0.01676 0.01706 0.01712 0.01734 0.01761 0.01791 0.01906 0.01938 0.01957 0.01967 0.01979 0.01983 0.02032 0.02044 0.02076 0.02085 0.02097 0.02136 0.02153 0.02163 0.02170 0.02192 0.02263 0.02270 0.02678 0.02838 0.04153 0.14558 0.15265 0.15948 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16015 0.16017 0.16067 0.16228 0.20942 0.21970 0.22032 0.22099 0.22442 0.22557 0.22632 0.22884 0.24227 0.24233 0.24533 0.24867 0.24887 0.25066 0.27900 0.33933 0.34079 0.34657 0.34753 0.34853 0.34858 0.34908 0.34929 0.34970 0.35054 0.35192 0.35268 0.35569 0.35854 0.36478 0.36795 0.37414 0.38173 0.38899 0.39364 0.40421 0.41094 0.41402 0.41499 0.41810 0.42483 0.43238 0.43784 0.45333 0.45664 0.47068 0.47594 0.48384 0.48632 0.49073 0.51874 0.56403 0.58072 RFO step: Lambda=-2.94142955D-08. 1 2 0.00086989 0.00000030 0.00000016 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.65307 2.63464 1.92374 2.62976 2.55058 2.76385 2.71542 2.68080 2.65942 2.74657 2.66706 2.05661 2.75151 2.77382 2.66836 2.74520 2.70927 2.59898 2.07697 2.66206 2.07042 2.07323 2.66392 2.07037 2.70686 2.69538 2.07006 2.07012 2.68774 2.06792 2.64175 2.06851 2.63757 2.06804 2.07309 2.70208 2.07070 2.07028 1.91427 2.18505 2.18376 2.03584 1.87856 2.33105 2.07356 1.85137 2.18988 2.24190 1.86674 2.27411 2.14234 1.91383 2.10861 2.26058 2.11786 2.03600 2.12915 2.06368 2.16004 2.05939 2.21256 2.00662 2.06380 2.07557 2.11050 2.09711 2.18906 2.03678 2.05734 2.04575 2.12634 2.11110 2.15218 2.04250 2.08849 2.11527 2.08872 2.07920 2.11388 2.08529 2.08402 2.10841 2.10422 2.06994 2.11511 2.09313 2.07481 2.10779 2.04341 2.13198 2.17008 2.02328 2.08971 2.10307 2.09187 2.08823 2.09232 2.09975 2.09110 -0.00153 3.14101 -3.12793 0.01461 0.00277 -3.12147 3.12918 0.00494 -0.00488 -3.13997 -0.01205 -3.13681 0.00182 3.13530 3.13772 -0.01199 -0.00021 3.14052 -3.13709 0.00365 -3.14012 -0.00247 -0.00473 3.13292 -0.00280 3.11948 -3.13595 -0.01368 3.01379 -0.10522 -0.13776 3.02641 3.14031 -0.00076 -0.00021 -3.14127 3.11250 -0.04232 -0.00920 3.11916 2.83223 -0.30474 -0.33032 2.81589 -0.00616 3.09719 -3.12773 -0.02437 0.01547 -3.13279 -3.11367 0.02126 3.13637 -0.02321 -0.01842 3.10519 3.09563 -0.05063 -0.06919 3.06773 0.00260 -3.14102 -3.13508 0.00449 -0.00207 3.14120 3.13900 -0.00092 3.12545 -0.01097 -0.00989 3.13688 0.00090 3.14082 -3.13868 0.00123 0.01806 -3.14096 -3.08603 0.03813 0.00390 3.13983 -3.11989 0.01604 -0.00501 -3.14000 3.13114 -0.00385 0.00819 -3.13997 -3.12775 0.00728 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00006 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00015 -0.00009 0.00011 0.00016 0.00008 0.00011 -0.00018 -0.00014 -0.00002 -0.00043 0.00053 -0.00028 -0.00012 -0.00006 0.00002 0.00008 0.00016 0.00011 0.00005 0.00000 -0.00016 -0.00013 -0.00001 0.00001 0.00003 -0.00002 -0.00004 -0.00008 -0.00042 -0.00046 -0.00034 -0.00039 -0.00005 0.00001 0.00001 0.00007 0.00033 0.00026 0.00041 0.00035 0.00114 0.00115 0.00105 0.00106 0.00004 0.00028 0.00013 0.00037 -0.00044 -0.00002 -0.00038 0.00004 0.00015 0.00019 0.00008 0.00013 0.00035 0.00035 0.00040 0.00039 0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00004 -0.00007 -0.00002 0.00026 0.00031 -0.00014 -0.00008 0.00000 -0.00005 -0.00003 -0.00008 -0.00055 0.00029 -0.00079 0.00005 -0.00010 -0.00001 -0.00015 -0.00006 0.00012 0.00012 0.00006 0.00006 0.00000 0.00000 -0.00009 -0.00009 2.65305 2.63465 1.92377 2.62978 2.55056 2.76384 2.71543 2.68082 2.65944 2.74657 2.66707 2.05662 2.75156 2.77403 2.66836 2.74524 2.70932 2.59897 2.07695 2.66208 2.07043 2.07321 2.66394 2.07038 2.70683 2.69540 2.07007 2.07012 2.68776 2.06791 2.64179 2.06847 2.63761 2.06804 2.07309 2.70206 2.07071 2.07029 1.91428 2.18506 2.18374 2.03583 1.87856 2.33106 2.07356 1.85137 2.18992 2.24186 1.86674 2.27409 2.14235 1.91382 2.10858 2.26062 2.11779 2.03600 2.12921 2.06370 2.16006 2.05936 2.21257 2.00662 2.06378 2.07556 2.11051 2.09711 2.18913 2.03673 2.05731 2.04575 2.12634 2.11110 2.15216 2.04250 2.08852 2.11528 2.08871 2.07919 2.11386 2.08531 2.08401 2.10839 2.10432 2.06986 2.11512 2.09312 2.07481 2.10778 2.04340 2.13199 2.17013 2.02330 2.08965 2.10307 2.09188 2.08822 2.09233 2.09973 2.09110 -0.00168 3.14091 -3.12782 0.01477 0.00285 -3.12136 3.12900 0.00480 -0.00490 -3.14040 -0.01152 -3.13708 0.00171 3.13525 3.13774 -0.01191 -0.00005 3.14064 -3.13704 0.00364 -3.14028 -0.00261 -0.00474 3.13293 -0.00277 3.11946 -3.13598 -0.01375 3.01338 -0.10568 -0.13810 3.02602 3.14025 -0.00074 -0.00020 -3.14120 3.11282 -0.04206 -0.00879 3.11951 2.83338 -0.30359 -0.32927 2.81695 -0.00613 3.09747 -3.12760 -0.02401 0.01503 -3.13281 -3.11405 0.02130 3.13652 -0.02301 -0.01834 3.10532 3.09598 -0.05028 -0.06880 3.06812 0.00261 -3.14098 -3.13510 0.00450 -0.00207 3.14124 3.13893 -0.00094 3.12570 -0.01066 -0.01003 3.13679 0.00090 3.14077 -3.13871 0.00116 0.01751 -3.14068 -3.08682 0.03818 0.00380 3.13982 -3.12004 0.01598 -0.00489 -3.13989 3.13119 -0.00380 0.00820 -3.13997 -3.12784 0.00718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000008 0.003104 0.000870 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.444667e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 16 17 17 18 18 19 20 20 21 5 6 23 13 19 4 5 10 6 9 12 22 8 11 16 13 17 11 24 14 25 26 15 27 18 15 28 29 19 30 20 31 21 32 33 21 34 35 1.4039 1.3942 1.018 1.3916 1.3497 1.4626 1.4369 1.4186 1.4073 1.4534 1.4113 1.0883 1.456 1.4678 1.412 1.4527 1.4337 1.3753 1.0991 1.4087 1.0956 1.0971 1.4097 1.0956 1.4324 1.4263 1.0954 1.0955 1.4223 1.0943 1.398 1.0946 1.3957 1.0944 1.097 1.4299 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 6 13 4 4 5 3 3 6 1 1 3 1 1 4 8 8 11 7 7 13 4 4 11 3 3 14 7 7 9 5 5 15 2 2 8 10 10 15 12 12 14 7 7 19 8 8 20 13 13 21 2 2 16 17 17 21 18 18 20 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 23 23 19 5 10 10 6 9 9 3 12 12 4 22 22 11 16 16 13 17 17 11 24 24 14 25 25 9 26 26 15 27 27 8 18 18 15 28 28 14 29 29 19 30 30 20 31 31 21 32 32 16 33 33 21 34 34 20 35 35 109.6798 125.194 125.12 116.645 107.6336 133.5593 118.8064 106.0756 125.4711 128.4514 106.9563 130.2969 122.7468 109.6545 120.8147 129.5217 121.3442 116.6543 121.9914 118.2404 123.7609 117.9945 126.7701 114.9706 118.2472 118.9212 120.9228 120.1556 125.4239 116.6988 117.8768 117.2129 121.8302 120.9569 123.3107 117.0269 119.6614 121.196 119.6746 119.1293 121.1162 119.4784 119.4053 120.8032 120.5627 118.5988 121.1871 119.9273 118.8778 120.7674 117.0786 122.1534 124.3363 115.9253 119.7314 120.4969 119.8556 119.6467 119.8813 120.3067 119.811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 23 23 5 5 23 23 19 19 13 13 5 5 10 10 4 4 10 10 4 4 5 5 3 3 9 9 3 3 6 6 1 1 3 3 11 11 16 16 8 8 16 16 8 8 11 11 7 7 17 17 7 7 13 13 4 4 24 24 3 3 25 25 5 5 27 27 2 2 8 8 10 10 28 28 7 7 30 30 8 8 31 31 13 13 32 32 17 17 34 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 5 5 5 5 6 6 6 6 13 13 19 19 4 4 4 4 5 5 5 5 10 10 10 10 6 6 6 6 9 9 9 9 12 12 12 12 8 8 8 8 11 11 11 11 16 16 16 16 13 13 13 13 17 17 17 17 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 12 3 12 4 22 4 22 8 18 16 33 6 9 6 9 1 12 1 12 14 25 14 25 1 22 1 22 11 24 11 24 15 27 15 27 13 17 13 17 9 26 9 26 19 30 19 30 2 18 2 18 20 31 20 31 7 26 7 26 15 28 15 28 14 29 14 29 21 32 21 32 12 29 12 29 2 33 2 33 21 34 21 34 20 35 20 35 18 35 18 -0.0877 179.9665 -179.2171 0.8372 0.1586 -178.8471 179.2888 0.283 -0.2796 -179.907 -0.6902 -179.7257 0.1045 179.6396 179.7779 -0.687 -0.012 179.9387 -179.7419 0.2089 -179.9158 -0.1416 -0.271 179.5032 -0.1602 178.7328 -179.6767 -0.7837 172.6776 -6.0288 -7.8929 173.4007 179.9263 -0.0433 -0.012 -179.9816 178.3329 -2.4249 -0.5274 178.7149 162.275 -17.4604 -18.926 161.3386 -0.3532 177.4559 -179.2055 -1.3964 0.8864 -179.4955 -178.4001 1.218 179.7009 -1.3297 -1.0551 177.9143 177.3667 -2.9007 -3.9645 175.7681 0.1489 -179.9669 -179.6271 0.2571 -0.1184 179.9777 179.8514 -0.0525 179.0749 -0.6285 -0.5668 179.7298 0.0515 179.9555 -179.8333 0.0707 1.0349 -179.964 -176.8164 2.1846 0.2234 179.8989 -178.7566 0.9189 -0.2872 -179.9089 179.4008 -0.2209 0.4694 -179.9071 -179.2068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.2166999999999 AuxInfo=1/0/N:20,14,21,15,17,10,18,12,11,9,16,19,6,7,4,8,3,13,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:35NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;;s7;s4;s3;s7s9;s5;s2s8;s10;s12s14;s7;s8;s13;s2s16;s17;s18s20;s6;s1;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.716377 0.000000 2.293618 7.679973 0.000000 2.287395 6.600882 1.449271 0.000000 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.15912 0.83115 0.82696 0.72586 0.98427 1.13445 1.00315 0.14110 0.43522 0.17157 1.15974 0.83030 0.88765 0.74735 1.12668 0.92983 0.87211 0.22959 -0.04017 0.26860 1.17428 0.81379 0.75069 0.45782 0.89804 0.81657 0.92165 -0.10551 0.19918 -0.05593 1.17424 0.81390 0.74750 0.40480 0.91555 0.84187 0.89081 -0.15923 0.19625 -0.18129 1.17433 0.81393 0.75903 0.31888 0.95110 0.83345 0.80879 -0.08570 0.18814 0.01666 1.17432 0.81409 0.74961 0.53633 0.80821 0.83414 0.96070 0.11789 0.23711 0.16180 1.17436 0.81379 0.75952 0.39936 0.91044 0.91902 0.77770 -0.15484 -0.08266 0.14297 1.17430 0.81373 0.75198 0.45875 0.90912 0.91354 0.80525 -0.14937 -0.06797 0.16248 1.17436 0.81389 0.75422 0.52629 0.92426 0.78229 0.92032 0.02387 0.21620 0.17640 1.17433 0.81402 0.75093 0.53076 0.93805 0.78576 0.91481 0.14031 0.23768 0.10855 1.17428 0.81392 0.74320 0.55482 0.91616 0.82251 0.90573 0.02842 0.25016 0.12471 1.17430 0.81412 0.74756 0.51644 0.91371 0.80845 0.92800 0.10146 0.24659 0.10921 1.17436 0.81379 0.76210 0.41012 0.92456 0.86614 0.79637 0.05454 0.06951 0.20725 1.17437 0.81412 0.75230 0.51571 0.91167 0.78656 0.92685 -0.01844 0.23534 0.16008 1.17438 0.81415 0.75461 0.51369 0.93478 0.78141 0.90474 0.12554 0.22267 -0.01194 1.17434 0.81396 0.75103 0.54739 0.91855 0.92262 0.79507 0.14478 0.08334 0.20371 1.17434 0.81396 0.75243 0.54457 0.94053 0.90504 0.78799 0.15662 0.06947 0.23961 1.17438 0.81398 0.75674 0.53114 0.92471 0.91469 0.78046 0.17934 0.03489 0.20691 1.17441 0.81412 0.76835 0.49944 0.88501 0.92520 0.77906 0.16371 0.16734 0.21844 1.17438 0.81408 0.75435 0.52716 0.90797 0.93252 0.78171 -0.01744 0.16550 0.21910 1.17439 0.81411 0.75568 0.52697 0.91591 0.92569 0.77979 0.07532 0.05404 0.19749 0.51955 0.21582 0.50073 0.19428 0.51643 0.24156 0.51978 0.24465 0.51895 0.25272 0.51975 0.24431 0.51921 0.25371 0.51867 0.25400 0.51721 0.23269 0.51880 0.23264 0.51336 0.22403 0.51701 0.24734 0.51927 0.25022 0.51863 0.24815 4.0987 1.7660 -2.9774 5.3650 -118.3099 -118.2524 -110.6491 -5.0548 -5.3315 -7.5268 -2.5727 -2.5153 5.0880 -5.0548 -5.3315 -7.5268 130.5715 -2.7148 -27.0625 -35.5627 80.4718 -46.1223 60.5410 3.3019 -4.8550 -18.7693 -9606.5503 -1032.7231 -749.0243 -52.0559 -101.2553 120.6695 135.0131 -58.4234 140.1198 -1926.0779 -1724.2393 -340.1455 -7.0931 -4.2892 78.5665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:20,14,21,15,17,10,18,12,11,9,16,19,6,7,4,8,3,13,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:35NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;;s7;s4;s3;s7s9;s5;s2s8;s10;s12s14;s7;s8;s13;s2s16;s17;s18s20;s6;s1;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.847576 0.000000 2.283106 7.809726 0.000000 2.290009 6.721511 1.462566 0.000000 1.403946 9.034521 1.436940 2.340337 0.000000 1.394191 7.521478 2.293362 1.407306 2.287613 0.000000 5.953214 2.908422 5.117361 3.892878 6.231231 4.619320 0.000000 6.932405 2.503465 6.378697 5.067857 7.386275 5.554900 1.456036 0.000000 3.706339 5.289107 2.592028 1.453420 3.746036 2.576202 2.527110 3.819996 0.000000 3.617725 8.067144 1.418619 2.647853 2.457998 3.697803 5.657457 7.008634 3.287265 0.000000 4.495883 4.376010 3.873472 2.529241 4.859085 3.155476 1.467841 2.549133 1.375319 4.656928 0.000000 2.554599 10.299822 2.500146 3.694414 1.411348 3.670343 7.554704 8.747204 5.037239 2.884488 6.221391 0.000000 8.321142 1.391611 7.595435 6.357880 8.693722 6.949675 2.496409 1.452697 5.013127 8.070038 3.855793 10.027247 0.000000 4.174538 9.442638 2.435120 3.862038 2.792395 4.655901 7.066082 8.411731 4.674632 1.408702 6.040513 2.469775 9.473181 0.000000 3.766738 10.461981 2.833634 4.266616 2.408061 4.645994 7.895269 9.182376 5.391013 2.469890 6.701730 1.409686 10.357125 1.426334 0.000000 6.694685 2.451574 5.452164 4.477711 6.725476 5.460765 1.412035 2.441010 3.038049 5.673785 2.518837 7.943132 2.776940 7.049807 8.061554 0.000000 6.848488 3.774909 6.727033 5.334107 7.523226 5.489239 2.548659 1.433686 4.356507 7.561355 3.017390 8.910947 2.474062 8.926877 9.523546 3.788287 0.000000 9.390329 2.408314 8.852058 7.560628 9.876566 8.007571 3.809627 2.494324 6.285158 9.397708 5.042151 11.234050 1.432410 10.799377 11.635210 4.209185 2.834718 0.000000 8.109947 1.349710 6.847231 5.897152 8.140627 6.856686 2.464476 2.794709 4.452574 6.971933 3.820804 9.340494 2.333015 8.318800 9.397722 1.422291 4.223847 3.629455 0.000000 8.102933 4.230573 8.098125 6.704010 8.846939 6.767710 3.820007 2.466870 5.752528 8.939115 4.414818 10.232325 2.840890 10.298046 10.877872 4.905011 1.397955 2.445655 5.026131 0.000000 9.301360 3.697234 9.073809 7.711650 9.948556 7.935980 4.321000 2.866028 6.594558 9.781893 5.268432 11.329869 2.458733 11.169552 11.871738 5.079189 2.455136 1.395742 4.790427 1.429880 0.000000 2.163958 7.385777 3.363520 2.261469 3.312091 1.088310 4.528666 5.229891 3.018533 4.750771 3.120727 4.648640 6.655921 5.743375 5.702764 5.561231 4.945653 7.583102 6.888895 6.131384 7.367799 0.000000 1.018001 9.666183 3.267228 3.267236 2.157508 2.147813 6.764219 7.641292 4.643159 4.545779 5.299487 2.913765 9.057635 4.930272 4.277213 7.586751 7.413628 10.052637 8.990954 8.593595 9.855534 2.539393 0.000000 4.429581 5.131812 2.775332 2.160818 4.142026 3.491022 2.756730 4.165317 1.099083 2.963499 2.128448 5.266226 5.134592 4.363548 5.330780 2.745852 4.966725 6.496182 4.101336 6.336956 7.003807 4.068889 5.421311 0.000000 4.476313 7.354433 2.193237 2.991909 3.462082 4.270924 5.199316 6.580770 3.123003 1.095621 4.444233 3.979973 7.501961 2.176117 3.460676 4.997987 7.303833 8.864328 6.202990 8.668787 9.378003 5.240827 5.454949 2.456851 0.000000 4.258777 4.970346 4.217344 2.765690 4.924835 2.870600 2.192098 2.751390 2.122773 5.238070 1.097109 6.330638 4.182519 6.556665 7.017937 3.457883 2.679833 5.153050 4.641924 4.020128 5.095018 2.482827 4.906455 3.090535 5.214577 0.000000 2.900545 11.227908 3.497177 4.533215 2.196185 4.216696 8.425620 9.556259 5.940598 3.980073 7.040083 1.095591 10.881485 3.466171 2.185505 8.900761 9.605055 12.041985 10.311009 10.887284 12.049808 5.063533 2.871918 6.269722 5.075530 7.019673 0.000000 5.268893 9.839948 3.430076 4.794724 3.887623 5.698047 7.671170 9.040019 5.418632 2.170791 6.784601 3.450717 9.998767 1.095429 2.180719 7.486053 9.661179 11.350701 8.660861 11.026645 11.814459 6.781113 6.021152 4.922930 2.501413 7.403850 4.357129 0.000000 4.698771 11.503101 3.928871 5.360475 3.407103 5.682390 8.974654 10.268061 6.478574 3.452468 7.794963 2.169581 11.429588 2.183752 1.095458 9.098862 10.610443 12.713537 10.414179 11.960258 12.956476 6.719168 5.070684 6.375074 4.351535 8.108974 2.512361 2.497423 0.000000 6.357642 3.410803 4.867683 4.114537 6.201563 5.253278 2.182365 3.450252 2.769986 4.911745 2.762867 7.324167 3.868319 6.241199 7.318139 1.094295 4.713405 5.299783 2.170349 5.912797 6.161912 5.541977 7.298220 2.173713 4.172228 3.812840 8.321226 6.610768 8.321825 0.000000 5.957123 4.684697 6.085267 4.678259 6.734258 4.637400 2.801323 2.195333 3.944537 7.052997 2.694546 8.119883 3.473018 8.370074 8.836194 4.190791 1.094606 3.928853 4.913721 2.151847 3.439820 4.020956 6.456005 4.736472 6.942545 2.030661 8.745663 9.180948 9.914729 4.951807 0.000000 10.397695 2.576652 9.747095 8.497881 10.827890 9.016022 4.657692 3.467378 7.169827 10.202909 5.983279 12.168794 2.162539 11.600242 12.503220 4.796746 3.928505 1.094359 3.921020 3.454220 2.184374 8.625010 11.085503 7.271313 9.594594 6.179512 13.007761 12.088833 13.572401 5.853542 5.022757 0.000000 8.782738 2.078435 7.329802 6.536428 8.677369 7.598604 3.452866 3.891700 5.121674 7.268206 4.701280 9.793743 3.315742 8.546540 9.713839 2.184948 5.320091 4.485196 1.097031 6.085099 5.739787 7.727509 9.698937 4.579117 6.402107 5.599562 10.801771 8.765636 10.683452 2.490438 6.001330 4.570166 0.000000 8.289951 5.325907 8.546467 7.148299 9.151395 7.019110 4.708571 3.457228 6.367844 9.487852 5.064536 10.524262 3.936599 10.805733 11.271218 5.891981 2.163361 3.433739 6.102128 1.095769 2.189822 6.279838 8.669159 7.060867 9.317590 4.475552 11.093088 11.590476 12.340691 6.858584 2.472138 4.359902 7.169235 0.000000 10.267187 4.573299 10.125222 8.755057 10.962506 8.915347 5.416537 3.961492 7.670517 10.852813 6.339240 12.345030 3.453588 12.234747 12.916180 6.145116 3.442132 2.166002 5.757693 2.191418 1.095545 8.294014 10.775382 8.093527 10.456682 6.104252 13.037358 12.884511 13.999114 7.233009 4.334290 2.531065 6.647999 2.516552 0.000000 0.8667513 0.1214461 0.1083145 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= 229 229 229 229 229 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9906 LenP2D= 31905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.47D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 227 227 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -840.511266388345 -840.585005385142 -0.073738996797 -840.700133239022 -0.115127853880 -840.364650705264 0.335482533758 -840.755949727373 -0.391299022109 -840.783393087810 -0.027443360437 -840.785170175157 -0.001777087348 -840.785288015440 -0.000117840282 -840.785304590626 -0.000016575186 -840.785309611311 -0.000005020685 -840.785492849477 -0.000183238165 -840.785501515999 -0.000008666522 -840.785500470464 0.000001045535 -840.785501637301 -0.000001166836 -840.785501666781 -0.000000029481 -840.785501667290 -0.000000000509 -840.785501667407 -0.000000000116 -840.785501667428 -0.000000000021 -840.785501667 18 8.372236576669e+02 -4.753191781812e+03 1.675269109007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. 1.61256142e+00 6.94814329e-01 -1.17138530e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013040384 -0.006783716 0.018916762 -0.016241419 0.005927107 0.002282802 0.002692295 0.003272196 -0.011570398 0.002187176 -0.001517366 0.003223121 0.000086343 0.001278018 -0.004764054 0.011334988 0.002339120 -0.000889244 0.007125544 0.013669803 -0.008206768 0.003257439 0.002078897 -0.004388008 0.020007641 -0.003123583 0.004554344 -0.013788300 -0.001905651 -0.000953464 -0.023362158 -0.000990228 -0.002828632 -0.007252489 0.003440118 -0.016333026 -0.012546543 -0.007467387 0.005872132 0.012526832 -0.000539188 0.008444917 0.007952280 -0.003147940 0.015568747 -0.008014328 -0.015015085 0.010588599 0.015421943 -0.010180958 -0.001811864 -0.000432615 -0.019345341 0.006429535 0.009941038 -0.007007466 0.001115379 -0.011950331 0.011921105 -0.000460213 -0.000833528 0.018333039 -0.005759101 -0.003475405 0.001171662 -0.007650264 0.007525333 0.004450986 -0.012467244 -0.004336651 0.000292625 0.001208660 -0.002777857 -0.001565165 0.004711837 0.003990913 0.005067054 -0.003732844 0.006307536 0.002040367 -0.003958942 0.000798566 -0.001151221 0.004586915 0.004100882 0.000376127 0.000879805 0.003959965 -0.002775497 -0.001513266 0.003028464 0.002063206 -0.000697448 -0.001117536 -0.001907160 0.001037471 -0.000875434 0.000268222 -0.000163599 0.001537658 0.004345175 -0.001744309 -0.003737857 0.002088128 0.000471665 0.023362158 0.007817620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -840.795705819660 -840.795756857065 -0.000051037405 -840.795756875100 -0.000000018035 -840.795756949472 -0.000000074372 -840.795757006520 -0.000000057048 -840.795757009812 -0.000000003291 -840.795757009934 -0.000000000122 -840.795757009985 -0.000000000051 -840.795757009973 0.000000000011 -840.795757010 9 8.364762213546e+02 -4.717667165035e+03 1.657865917952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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 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 -14.062613 -13.986664 -9.950366 -9.949853 -9.935009 -9.930051 -9.928409 -9.920470 -9.918525 -9.917667 -9.916928 -9.915562 -9.911056 -9.910758 -9.909107 -9.908836 -9.908565 -9.907559 -9.906823 -9.906113 -9.900991 -0.914273 -0.855482 -0.774581 -0.769979 -0.755396 -0.734049 -0.688389 -0.679613 -0.677429 -0.667389 -0.655257 -0.600304 -0.577042 -0.567604 -0.564083 -0.545609 -0.524869 -0.500426 -0.495702 -0.470316 -0.461592 -0.451807 -0.441393 -0.431354 -0.414496 -0.398346 -0.395361 -0.390340 -0.388142 -0.386102 -0.379802 -0.370727 -0.363007 -0.361467 -0.350137 -0.331173 -0.321226 -0.310065 -0.307923 -0.304715 -0.303245 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0.53938 0.22721 -0.03282 0.93780 -1.19937 -0.96373 -1.75094 -0.37906 -0.97837 -1.61704 0.67838 -0.06225 -0.04891 -0.06723 -0.01694 -0.05083 0.03035 -0.01476 0.02812 0.05216 -0.02176 -0.00074 0.00214 -0.02615 -0.01977 0.03742 -0.07228 0.03315 0.01041 0.00223 0.00207 -0.04063 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.15913 0.83114 0.82771 0.72743 0.98292 1.10235 1.03343 0.12578 0.37649 0.23902 1.15980 0.83025 0.89045 0.76468 1.11242 0.91679 0.88105 0.19768 0.05900 0.21575 1.17430 0.81381 0.74904 0.47865 0.89476 0.83724 0.89177 -0.11827 0.14308 0.00465 1.17427 0.81391 0.74500 0.43052 0.91061 0.84907 0.87382 -0.17821 0.11581 -0.08332 1.17433 0.81394 0.75918 0.31992 0.94888 0.82773 0.81732 -0.10349 0.14904 0.05976 1.17434 0.81410 0.75056 0.54366 0.81205 0.85554 0.92593 0.11996 0.21765 0.17673 1.17440 0.81383 0.75790 0.42509 0.91149 0.87664 0.79844 -0.18366 -0.06078 0.10083 1.17433 0.81376 0.74947 0.48429 0.90826 0.88123 0.81747 -0.16334 -0.03819 0.12608 1.17438 0.81387 0.75019 0.56441 0.92154 0.81615 0.86967 0.01519 0.19620 0.18739 1.17436 0.81405 0.74997 0.55241 0.92962 0.80850 0.87841 0.13168 0.21244 0.14069 1.17432 0.81391 0.74355 0.56609 0.90998 0.85271 0.86337 0.00553 0.20580 0.17280 1.17433 0.81415 0.74610 0.53554 0.90924 0.83069 0.89136 0.08822 0.21898 0.14755 1.17439 0.81381 0.76272 0.41787 0.92949 0.84386 0.80180 0.02170 0.11184 0.18519 1.17440 0.81415 0.75233 0.52815 0.90591 0.81259 0.88735 -0.01448 0.22100 0.17343 1.17442 0.81417 0.75453 0.52789 0.93479 0.80174 0.86457 0.12228 0.17253 0.04840 1.17434 0.81399 0.74810 0.56015 0.92720 0.88556 0.81418 0.12996 0.10217 0.18087 1.17436 0.81399 0.75095 0.55389 0.93843 0.87446 0.80502 0.13872 0.10945 0.21928 1.17441 0.81400 0.75660 0.54436 0.92917 0.87753 0.79943 0.16418 0.07433 0.17728 1.17442 0.81410 0.76696 0.50685 0.88295 0.89078 0.80918 0.16034 0.18267 0.21181 1.17441 0.81410 0.75347 0.53964 0.91043 0.89042 0.80314 -0.02403 0.18141 0.21940 1.17442 0.81414 0.75536 0.53862 0.92612 0.87989 0.79818 0.08710 0.08125 0.17417 0.51404 0.22431 0.49271 0.19521 0.51717 0.26510 0.51614 0.25236 0.51916 0.27904 0.51457 0.25441 0.51580 0.25968 0.51566 0.25891 0.51622 0.26224 0.51843 0.26342 0.51196 0.22791 0.51721 0.24872 0.51621 0.25860 0.51565 0.25448 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 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.405401 -0.027864 0.130961 0.348545 0.233382 -0.390528 0.385822 0.246623 -0.309002 -0.392132 -0.308055 -0.356168 -0.062685 -0.254819 -0.215321 -0.336522 -0.378552 -0.311285 -0.400073 -0.262382 -0.229232 0.261646 0.312078 0.217738 0.231506 0.201804 0.231018 0.224515 0.225423 0.221539 0.218152 0.260133 0.234076 0.225195 0.229864 0.00000 1.91729191e+00 9.17329072e-01 -1.18092544e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8733 2.3316 -3.0016 6.1802 -115.6703 -117.5399 -113.9658 -3.8660 -2.2899 -13.8925 0.0550 -1.8146 1.7595 -3.8660 -2.2899 -13.8925 132.0146 -3.9301 -25.7952 -11.5459 76.3357 -65.8680 47.6496 4.9303 -11.4342 -26.0679 -10137.0880 -1004.9134 -805.3037 75.7943 -20.1147 304.2915 277.4639 -103.2081 282.6545 -2030.9840 -1922.8835 -262.1329 -77.8612 3.9757 119.6463 0 -840.795757 5.052E-9 1.636E-5 0.0409153,-1.3490949,1.3081796,-2.8742721,-1.7025087,-10.3287701 C01 [X(C19H14N2)] 1.9172919 0.9173291 -1.1809254 @ 0.000005706 0.000004328 0.000024521 0.000007528 -0.000005653 0.000014713 -0.000005212 0.000015070 0.000000004 0.000012549 -0.000011726 0.000013334 -0.000001453 0.000002746 -0.000010163 -0.000011408 0.000006389 0.000000615 -0.000062615 -0.000016979 0.000040502 0.000016262 -0.000009046 -0.000007219 0.000006224 0.000008751 -0.000014733 -0.000014228 -0.000005194 -0.000004647 0.000066565 0.000023702 -0.000019441 -0.000012143 0.000006840 -0.000016490 -0.000032604 0.000021140 0.000022353 0.000011508 -0.000004617 -0.000003565 0.000009995 -0.000011544 0.000009198 0.000020019 -0.000005431 -0.000005228 0.000022499 0.000011268 -0.000006308 0.000009343 -0.000039100 0.000010746 -0.000022929 -0.000024639 -0.000056959 -0.000028081 0.000008591 0.000012992 0.000016731 0.000024919 -0.000013891 0.000000627 0.000012158 -0.000001879 0.000002760 0.000011464 -0.000007353 -0.000006879 -0.000008671 -0.000012522 0.000000107 -0.000008264 -0.000001772 -0.000006538 -0.000000357 -0.000000843 0.000005149 0.000007587 -0.000000182 0.000000372 -0.000012462 -0.000003261 0.000002079 -0.000001997 -0.000002494 -0.000006812 -0.000002916 0.000004947 -0.000002806 -0.000004478 0.000009733 -0.000001908 0.000000215 0.000000739 0.000005423 -0.000002434 0.000002766 0.000000383 0.000008115 0.000009541 -0.000006213 0.000002224 0.000012247 256.2166999999999 AuxInfo=1/0/N:20,14,21,15,17,10,18,12,11,9,16,19,6,7,4,8,3,13,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:35NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;;s7;s4;s3;s7s9;s5;s2s8;s10;s12s14;s7;s8;s13;s2s16;s17;s18s20;s6;s1;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000250342 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C19H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.2166999999999 0 1 AuxInfo=1/0/N:20,14,21,15,17,10,18,12,11,9,16,19,6,7,4,8,3,13,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:35NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;;s7;s4;s3;s7s9;s5;s2s8;s10;s12s14;s7;s8;s13;s2s16;s17;s18s20;s6;s1;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26545.inp" -scrdir="/scratch/" chk=000250342-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250342 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000093 0.000031 0.079715 0.029332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.982649e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1382.5292444577 238 560 238 71 71 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 35 35 35 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 0 256.2166999999999 AuxInfo=1/0/N:20,14,21,15,17,10,18,12,11,9,16,19,6,7,4,8,3,13,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:35NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;;s7;s4;s3;s7s9;s5;s2s8;s10;s12s14;s7;s8;s13;s2s16;s17;s18s20;s6;s1;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.847576 0.000000 2.283105 7.809726 0.000000 2.290009 6.721511 1.462565 0.000000 1.403947 9.034521 1.436940 2.340337 0.000000 1.394191 7.521478 2.293361 1.407306 2.287613 0.000000 5.953215 2.908422 5.117360 3.892878 6.231231 4.619320 0.000000 6.932406 2.503464 6.378697 5.067858 7.386276 5.554901 1.456037 0.000000 3.706339 5.289106 2.592028 1.453421 3.746036 2.576203 2.527109 3.819996 0.000000 3.617725 8.067144 1.418619 2.647852 2.457998 3.697803 5.657456 7.008634 3.287265 0.000000 4.495883 4.376010 3.873472 2.529241 4.859085 3.155476 1.467841 2.549134 1.375319 4.656928 0.000000 2.554599 10.299822 2.500146 3.694414 1.411348 3.670343 7.554704 8.747205 5.037240 2.884489 6.221391 0.000000 8.321143 1.391611 7.595435 6.357881 8.693722 6.949676 2.496410 1.452697 5.013127 8.070038 3.855793 10.027247 0.000000 4.174539 9.442638 2.435121 3.862038 2.792395 4.655902 7.066082 8.411732 4.674632 1.408703 6.040513 2.469775 9.473181 0.000000 3.766738 10.461980 2.833634 4.266616 2.408060 4.645994 7.895269 9.182376 5.391013 2.469890 6.701729 1.409686 10.357125 1.426334 0.000000 6.694686 2.451574 5.452164 4.477711 6.725476 5.460765 1.412035 2.441010 3.038048 5.673785 2.518837 7.943132 2.776941 7.049807 8.061553 0.000000 6.848488 3.774910 6.727033 5.334107 7.523225 5.489239 2.548659 1.433686 4.356506 7.561355 3.017390 8.910947 2.474062 8.926877 9.523545 3.788287 0.000000 9.390329 2.408315 8.852058 7.560628 9.876567 8.007571 3.809627 2.494323 6.285158 9.397708 5.042151 11.234051 1.432410 10.799378 11.635210 4.209185 2.834719 0.000000 8.109948 1.349709 6.847231 5.897153 8.140627 6.856686 2.464477 2.794709 4.452574 6.971933 3.820805 9.340495 2.333015 8.318801 9.397722 1.422292 4.223847 3.629454 0.000000 8.102934 4.230573 8.098124 6.704010 8.846939 6.767709 3.820007 2.466869 5.752528 8.939115 4.414818 10.232325 2.840889 10.298046 10.877872 4.905011 1.397955 2.445654 5.026130 0.000000 9.301360 3.697235 9.073808 7.711651 9.948556 7.935979 4.321001 2.866028 6.594558 9.781893 5.268432 11.329869 2.458733 11.169552 11.871738 5.079189 2.455136 1.395742 4.790426 1.429879 0.000000 2.163958 7.385777 3.363520 2.261469 3.312092 1.088310 4.528666 5.229891 3.018533 4.750771 3.120727 4.648640 6.655921 5.743375 5.702764 5.561231 4.945652 7.583102 6.888895 6.131383 7.367798 0.000000 1.018001 9.666182 3.267228 3.267236 2.157508 2.147813 6.764218 7.641292 4.643160 4.545779 5.299486 2.913766 9.057635 4.930272 4.277214 7.586751 7.413628 10.052637 8.990954 8.593595 9.855533 2.539393 0.000000 4.429581 5.131811 2.775332 2.160818 4.142026 3.491022 2.756730 4.165317 1.099082 2.963499 2.128447 5.266227 5.134591 4.363549 5.330780 2.745852 4.966724 6.496181 4.101336 6.336955 7.003806 4.068889 5.421310 0.000000 4.476313 7.354433 2.193238 2.991909 3.462082 4.270924 5.199316 6.580771 3.123003 1.095621 4.444233 3.979973 7.501961 2.176118 3.460676 4.997987 7.303833 8.864328 6.202991 8.668787 9.378003 5.240827 5.454949 2.456852 0.000000 4.258778 4.970346 4.217344 2.765691 4.924835 2.870600 2.192098 2.751390 2.122773 5.238070 1.097108 6.330638 4.182519 6.556666 7.017938 3.457883 2.679833 5.153050 4.641924 4.020128 5.095018 2.482826 4.906455 3.090534 5.214577 0.000000 2.900545 11.227907 3.497177 4.533215 2.196185 4.216696 8.425619 9.556260 5.940598 3.980073 7.040083 1.095590 10.881485 3.466171 2.185505 8.900761 9.605055 12.041986 10.311009 10.887284 12.049808 5.063533 2.871918 6.269722 5.075529 7.019673 0.000000 5.268893 9.839948 3.430077 4.794724 3.887623 5.698047 7.671170 9.040020 5.418633 2.170792 6.784601 3.450717 9.998768 1.095429 2.180719 7.486053 9.661179 11.350701 8.660862 11.026645 11.814459 6.781113 6.021152 4.922931 2.501413 7.403850 4.357129 0.000000 4.698770 11.503101 3.928871 5.360475 3.407103 5.682390 8.974654 10.268061 6.478575 3.452469 7.794963 2.169580 11.429588 2.183752 1.095458 9.098862 10.610442 12.713538 10.414180 11.960258 12.956476 6.719168 5.070684 6.375075 4.351535 8.108974 2.512360 2.497424 0.000000 6.357642 3.410802 4.867683 4.114537 6.201563 5.253279 2.182365 3.450252 2.769985 4.911744 2.762867 7.324168 3.868319 6.241200 7.318139 1.094294 4.713405 5.299783 2.170349 5.912797 6.161912 5.541977 7.298220 2.173713 4.172228 3.812840 8.321226 6.610768 8.321826 0.000000 5.957123 4.684697 6.085266 4.678259 6.734257 4.637399 2.801323 2.195334 3.944537 7.052997 2.694546 8.119883 3.473018 8.370074 8.836193 4.190791 1.094606 3.928854 4.913721 2.151848 3.439821 4.020955 6.456004 4.736471 6.942545 2.030661 8.745662 9.180948 9.914729 4.951807 0.000000 10.397696 2.576652 9.747094 8.497882 10.827890 9.016022 4.657693 3.467378 7.169827 10.202909 5.983279 12.168795 2.162538 11.600242 12.503220 4.796746 3.928506 1.094359 3.921019 3.454220 2.184374 8.625009 11.085503 7.271313 9.594595 6.179512 13.007761 12.088833 13.572401 5.853541 5.022757 0.000000 8.782738 2.078434 7.329802 6.536427 8.677369 7.598604 3.452866 3.891700 5.121673 7.268206 4.701280 9.793743 3.315742 8.546540 9.713839 2.184948 5.320091 4.485196 1.097031 6.085099 5.739787 7.727508 9.698936 4.579116 6.402107 5.599562 10.801771 8.765636 10.683453 2.490437 6.001330 4.570166 0.000000 8.289952 5.325908 8.546467 7.148299 9.151396 7.019111 4.708572 3.457228 6.367845 9.487853 5.064536 10.524263 3.936600 10.805734 11.271219 5.891982 2.163362 3.433739 6.102129 1.095770 2.189822 6.279838 8.669159 7.060867 9.317590 4.475553 11.093089 11.590477 12.340691 6.858585 2.472139 4.359902 7.169236 0.000000 10.267188 4.573300 10.125222 8.755058 10.962507 8.915347 5.416537 3.961492 7.670517 10.852813 6.339240 12.345031 3.453588 12.234748 12.916180 6.145117 3.442133 2.166003 5.757693 2.191419 1.095545 8.294014 10.775383 8.093527 10.456683 6.104252 13.037359 12.884512 13.999115 7.233009 4.334291 2.531065 6.648000 2.516552 0.000000 C19H14N2 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 0 256.2166999999999 AuxInfo=1/0/N:20,14,21,15,17,10,18,12,11,9,16,19,6,7,4,8,3,13,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:35NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;;s7;s4;s3;s7s9;s5;s2s8;s10;s12s14;s7;s8;s13;s2s16;s17;s18s20;s6;s1;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8667513 0.1214461 0.1083145 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= 11935 NPrTT= 61908 LenC2= 9906 LenP2D= 31905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.47D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -840.540170424984 -840.630430193919 -0.090259768935 -840.710741032727 -0.080310838809 -840.227783222133 0.482957810594 -840.746466088811 -0.518682866678 -840.794766692864 -0.048300604053 -840.795715819218 -0.000949126354 -840.795782792655 -0.000066973436 -840.795832568652 -0.000049775997 -840.795729805263 0.000102763389 -840.795736462575 -0.000006657312 -840.795729580029 0.000006882546 -840.795738768523 -0.000009188494 -840.795739019476 -0.000000250953 -840.795739022836 -0.000000003360 -840.795739023083 -0.000000000247 -840.795739023081 0.000000000003 -840.795739023126 -0.000000000045 -840.795739023 18 8.364763038417e+02 -4.717667320192e+03 1.657866032870e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.70D+03 3.36D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 2.92D+02 3.32D+00. 105 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.34D+00 7.94D-02. 105 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.06D-03 2.27D-03. 86 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.55D-07 3.63D-05. 15 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 2.36D-11 3.15D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 3.45D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 523 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 463.826 -4.689 242.451 0.947 2.399 94.630 864.627 37.262 585.716 7.422 11.218 154.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3454.800S 2018-02-10T16:07:32.000+01:00 -14.06261 -13.98666 -9.95037 -9.94985 -9.93501 -9.93004 -9.92841 -9.92046 -9.91852 -9.91767 -9.91694 -9.91556 -9.91106 -9.91076 -9.90910 -9.90883 -9.90856 -9.90755 -9.90683 -9.90611 -9.90099 -0.91427 -0.85548 -0.77458 -0.76997 -0.75539 -0.73405 -0.68839 -0.67961 -0.67743 -0.66739 -0.65526 -0.60030 -0.57704 -0.56760 -0.56408 -0.54561 -0.52487 -0.50043 -0.49570 -0.47031 -0.46159 -0.45181 -0.44139 -0.43135 -0.41449 -0.39835 -0.39536 -0.39034 -0.38814 -0.38610 -0.37980 -0.37073 -0.36300 -0.36146 -0.35014 -0.33117 -0.32123 -0.31006 -0.30793 -0.30471 -0.30324 -0.30004 -0.29536 -0.27148 -0.23315 -0.22575 -0.21369 -0.20719 -0.19560 -0.17596 -0.09428 -0.05889 -0.04473 -0.04030 -0.02166 0.00124 0.03656 0.04042 0.06195 0.07378 0.09074 0.09570 0.10407 0.11696 0.12001 0.12321 0.12707 0.13694 0.13880 0.14576 0.14894 0.15061 0.15628 0.16394 0.17613 0.18810 0.19063 0.19600 0.20342 0.21285 0.22188 0.22564 0.23185 0.23997 0.24512 0.25004 0.25632 0.25771 0.26607 0.26801 0.27985 0.28614 0.29481 0.29750 0.30146 0.30923 0.31106 0.31917 0.32408 0.32919 0.33400 0.34206 0.34306 0.34740 0.35037 0.35153 0.35916 0.36065 0.36561 0.37134 0.37401 0.37843 0.38164 0.38466 0.38810 0.39279 0.40033 0.40562 0.41020 0.41520 0.41620 0.41909 0.42804 0.43498 0.44184 0.44636 0.45462 0.46052 0.46905 0.48287 0.48749 0.49433 0.50132 0.52236 0.53478 0.54696 0.55920 0.57300 0.57784 0.58249 0.59672 0.60035 0.60378 0.61097 0.62093 0.62169 0.63922 0.64129 0.65946 0.66811 0.68066 0.68924 0.70518 0.74579 0.75430 0.77287 0.78262 0.79795 0.81410 0.82238 0.87630 0.90218 0.90811 0.92094 0.93552 0.94197 0.95444 0.95919 0.97267 0.97806 0.98330 0.98833 1.01587 1.03002 1.05156 1.07297 1.10047 1.12633 1.14356 1.14906 1.15542 1.17024 1.20115 1.20413 1.21941 1.22542 1.25269 1.26976 1.28661 1.35402 1.39071 1.40750 1.44183 1.46412 1.48158 1.50173 22.26052 22.38055 22.48359 22.49816 22.53920 22.56480 22.57367 22.57645 22.60212 22.63109 22.65679 22.67320 22.68105 22.69371 22.73417 22.75074 22.76566 22.79418 22.80045 31.48049 31.55831 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 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.405496 -0.027843 0.130895 0.348370 0.233474 -0.390406 0.385858 0.246521 -0.308917 -0.392083 -0.308196 -0.356117 -0.062709 -0.254829 -0.215309 -0.336411 -0.378438 -0.311309 -0.400088 -0.262392 -0.229220 0.261618 0.312089 0.217697 0.231530 0.201818 0.231000 0.224533 0.225422 0.221522 0.218156 0.260129 0.234078 0.225199 0.229855 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 N N C C C C C C C C C C C C C C C C C C C -0.093407 -0.027843 0.130895 0.348370 0.233474 -0.128788 0.385858 0.246521 -0.091220 -0.160552 -0.106378 -0.125117 -0.062709 -0.030297 0.010114 -0.114890 -0.160281 -0.051179 -0.166010 -0.037193 0.000634 0.00000 -1.84510469e+00 -1.57121660e+00 -1.97958303e-01 4.63825641e+02 -4.68924848e+00 2.42450741e+02 9.46990193e-01 2.39892424e+00 9.46302153e+01 -4.6199 -3.5481 -0.0006 -0.0005 -0.0001 6.7954 15.7325 41.9787 44.2873 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2846 41.9766 44.2656 87.3166 116.7351 156.5669 172.4998 186.4538 201.1504 217.4628 265.9195 328.6234 362.2740 420.8326 427.2066 444.2044 471.1317 488.3613 498.8824 520.8197 540.6243 561.6631 565.7559 573.4358 578.2248 628.8118 629.5657 658.7363 712.7163 750.4680 751.0294 765.5439 769.6602 793.1320 803.1293 805.7848 817.8327 844.0232 854.3015 862.6079 867.0824 871.8268 883.1602 936.3210 953.5236 964.0070 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