Gaussian 09 GINC-KIMIK2072 CBGUSER 000269647 EM64L-G09RevD.01 27-Feb-2018 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 206.13659999999993 0 1 AuxInfo=1/0/N:11,9,10,7,8,16,15,13,6,14,12,4,3,5,1,2/E:(2,3)(4,5)(15,16)/CRV:6.3,7.3,8.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1NN2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s6;s6;s7;s8;s9s10;s3s4;s12;s5s13;s4;s14s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9877.inp" -scrdir="/scratch/" chk=000269647.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 000269647 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 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 5 5 6 12 28 12 15 14 7 8 17 9 18 19 10 20 21 11 22 23 11 24 25 26 27 13 14 29 16 16 30 31 1.2187 1.2198 1.4937 1.3838 1.0181 1.3853 1.3507 1.498 1.5428 1.5424 1.126 1.5322 1.1079 1.1078 1.5336 1.1086 1.1076 1.5343 1.1063 1.1071 1.5342 1.1074 1.1063 1.1074 1.1062 1.4296 1.3871 1.0902 1.3974 1.4063 1.0993 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 12 1 1 2 3 3 3 7 7 8 6 6 6 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 11 11 24 9 9 9 10 10 26 3 3 4 12 12 14 5 5 13 4 4 16 14 14 15 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 28 28 15 2 14 14 7 8 17 8 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 4 13 13 14 29 29 13 16 16 16 30 30 15 31 31 122.4155 115.9097 118.0762 118.3355 124.9379 117.5674 117.4946 111.3433 108.4345 107.6897 111.6654 108.6495 108.9539 112.8252 109.6874 108.4934 110.301 109.7472 105.5115 113.2209 108.053 110.0517 109.4846 110.0423 105.6921 111.367 110.1124 109.6347 110.0409 109.8487 105.6806 111.5802 109.5056 110.2625 109.8084 109.9298 105.5792 111.3878 109.7106 109.9812 109.7326 109.9448 105.938 118.561 119.8779 121.4871 117.4401 121.5258 121.0319 118.8667 119.1129 122.0202 123.6533 115.6045 120.7412 117.0503 121.3209 121.6287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 28 28 28 6 6 28 28 15 15 12 12 1 1 2 2 3 3 3 8 8 8 17 17 17 3 3 3 7 7 7 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 3 3 4 4 12 12 29 29 5 5 13 13 4 4 30 30 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 12 12 12 12 12 12 15 15 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 7 8 17 7 8 17 4 13 4 13 3 13 16 30 13 16 13 16 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 14 29 14 29 5 16 5 16 15 31 15 31 14 31 14 31 80.3384 -156.4278 -38.6735 -77.8314 45.4024 163.1567 9.9091 -173.1702 167.6318 -15.4475 175.4494 -1.4194 0.8345 -179.5158 -178.1995 1.9579 1.8632 -177.9795 70.6367 -52.7571 -167.5396 -50.7316 -174.1255 71.0921 -170.9261 65.68 -49.1025 -72.9843 165.5768 50.6288 50.0551 -71.3838 173.6683 170.0709 48.632 -66.316 54.055 -68.2989 175.8368 177.108 54.754 -61.1102 -67.0585 170.5876 54.7233 -52.6275 -174.4113 69.836 68.0029 -53.7809 -169.5336 -176.2457 61.9704 -53.7823 -55.9586 65.7421 -178.1135 66.4366 -171.8627 -55.7184 -177.6161 -55.9154 60.229 55.1836 -66.5044 177.3595 176.7922 55.1043 -61.0318 -67.4705 170.8415 54.7055 -175.6397 3.8275 1.1887 -179.3441 179.8069 -0.3552 0.337 -179.8252 179.6335 -0.2843 -0.2039 179.8783 -0.0324 179.8852 -179.6648 0.2527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7155 LenP2D= 23822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.33D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00395 0.00477 0.00490 0.00574 0.00721 0.01529 0.01660 0.01806 0.01829 0.01965 0.01970 0.02049 0.02141 0.02177 0.02428 0.03452 0.03728 0.03823 0.04185 0.04338 0.04457 0.04752 0.04800 0.05390 0.05452 0.05557 0.06072 0.06659 0.07942 0.08082 0.08112 0.08149 0.08218 0.08327 0.08757 0.09713 0.12044 0.12202 0.14227 0.15344 0.15675 0.15992 0.15999 0.16024 0.17404 0.21132 0.21193 0.22206 0.22779 0.24262 0.24746 0.25005 0.25013 0.25361 0.27203 0.27387 0.27875 0.28591 0.28830 0.28936 0.29451 0.31941 0.32761 0.32820 0.32833 0.32857 0.32883 0.32899 0.32938 0.32990 0.33043 0.33112 0.33378 0.33817 0.34816 0.34950 0.39338 0.43355 0.44284 0.45088 0.47183 0.47793 0.48774 0.53285 0.63176 0.95703 RFO step: Lambda=-1.06121038D-07. 1 2 0.00066334 0.00000025 0.00000174 0.00000173 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 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 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 2.43537 2.43841 2.80102 2.60338 1.92787 2.60463 2.57401 2.81832 2.93785 2.92544 2.08865 2.92240 2.08790 2.09666 2.93023 2.09297 2.09263 2.92549 2.09675 2.09137 2.92548 2.09134 2.10095 2.09733 2.09198 2.71022 2.64356 2.06616 2.67407 2.66494 2.07046 2.06066 2.15874 2.06336 2.06072 2.06269 2.16764 2.05492 2.06062 1.95013 1.91098 1.85738 1.93396 1.88930 1.92044 1.95912 1.90082 1.88162 1.94262 1.91037 1.86598 1.96863 1.87756 1.91824 1.89415 1.93514 1.86619 1.94387 1.91017 1.91638 1.90937 1.92360 1.85846 1.94179 1.91111 1.93016 1.92703 1.90470 1.84682 1.94227 1.90435 1.92589 1.90249 1.92295 1.86397 2.05232 2.10483 2.12599 2.04846 2.13632 2.09841 2.06898 2.08150 2.13270 2.17365 2.01335 2.09619 2.02284 2.11956 2.14079 1.40195 -2.73195 -0.65691 -1.71005 0.43924 2.51428 0.00708 3.13857 3.11912 -0.03257 3.12255 -0.00882 0.00966 -3.13637 -3.13969 0.00097 0.00256 -3.13997 1.20588 -0.95336 -2.97201 -0.93031 -3.08955 1.17499 -3.03765 1.08630 -0.93235 -1.23457 2.96038 0.93456 0.92426 -1.16398 3.09338 3.01303 0.92480 -1.10103 0.96077 -1.15270 3.09642 3.09648 0.98301 -1.05105 -1.12784 3.04188 1.00781 -0.94483 -3.07979 1.17493 1.13380 -1.00116 -3.02963 -3.10464 1.04358 -0.98489 -0.96809 1.13192 -3.10844 1.14585 -3.03732 -0.99451 -3.09957 -0.99955 1.04326 0.95567 -1.14544 3.09771 3.08140 0.98029 -1.05974 -1.17888 3.00320 0.96317 -3.12853 0.01095 0.00253 -3.14117 -3.13905 0.00351 0.00460 -3.13602 3.13961 0.00076 -0.00296 3.14138 -0.00385 3.13496 -3.14081 -0.00200 0.00010 0.00011 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00006 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00007 -0.00001 -0.00005 0.00003 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00004 -0.00004 0.00008 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00009 0.00010 0.00004 0.00000 0.00004 0.00002 0.00003 0.00026 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00002 0.00004 -0.00001 -0.00001 -0.00002 0.00004 0.00005 -0.00003 -0.00004 -0.00013 0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00007 0.00004 -0.00001 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-0.00008 0.00005 0.00021 0.00020 0.00010 0.00013 0.00012 0.00002 0.00020 0.00019 0.00009 0.00002 -0.00008 0.00037 0.00027 -0.00025 -0.00023 -0.00016 -0.00014 -0.00008 -0.00014 -0.00010 -0.00015 0.00034 0.00039 -0.00009 -0.00003 0.00006 0.00006 0.00005 0.00003 -0.00006 0.00002 -0.00002 0.00011 0.00000 0.00009 0.00007 0.00004 -0.00005 0.00000 0.00006 0.00002 -0.00007 0.00002 -0.00007 0.00000 0.00004 0.00001 -0.00006 -0.00006 -0.00001 0.00013 -0.00004 -0.00008 -0.00009 0.00008 0.00003 -0.00007 0.00003 0.00003 -0.00003 0.00004 -0.00020 0.00010 0.00009 0.00011 0.00008 -0.00007 0.00005 -0.00007 -0.00010 0.00012 0.00001 -0.00014 0.00004 -0.00009 0.00005 0.00013 -0.00002 0.00005 -0.00011 -0.00003 -0.00003 0.00000 0.00001 0.00004 -0.00008 0.00004 -0.00001 0.00002 0.00003 0.00008 0.00002 -0.00009 -0.00007 0.00001 -0.00003 0.00004 -0.00007 0.00003 0.00001 0.00002 0.00003 -0.00005 -0.00008 0.00010 -0.00002 -0.00004 -0.00012 0.00016 0.00003 -0.00008 0.00006 -0.00010 0.00005 0.00005 -0.00033 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-0.00032 -0.00017 -0.00017 -0.00028 -0.00013 0.00019 0.00026 0.00016 0.00017 0.00024 0.00014 0.00012 0.00019 0.00009 0.00010 0.00007 0.00066 0.00062 -0.00031 -0.00037 -0.00028 -0.00034 -0.00033 -0.00026 -0.00027 -0.00020 0.00072 0.00065 -0.00004 -0.00011 2.43552 2.43857 2.80111 2.60341 1.92785 2.60466 2.57402 2.81869 2.93786 2.92549 2.08874 2.92243 2.08785 2.09666 2.93027 2.09295 2.09258 2.92549 2.09672 2.09136 2.92551 2.09133 2.10092 2.09732 2.09194 2.71031 2.64340 2.06612 2.67394 2.66502 2.07048 2.06060 2.15871 2.06344 2.06069 2.06270 2.16758 2.05493 2.06067 1.95024 1.91098 1.85727 1.93401 1.88926 1.92041 1.95919 1.90091 1.88146 1.94266 1.91023 1.86607 1.96869 1.87746 1.91829 1.89401 1.93515 1.86630 1.94381 1.91021 1.91639 1.90934 1.92360 1.85851 1.94174 1.91114 1.93026 1.92700 1.90467 1.84680 1.94225 1.90435 1.92589 1.90241 1.92294 1.86409 2.05232 2.10483 2.12599 2.04827 2.13646 2.09846 2.06878 2.08133 2.13307 2.17369 2.01331 2.09618 2.02261 2.11973 2.14085 1.40110 -2.73265 -0.65771 -1.71171 0.43772 2.51266 0.00689 3.13892 3.11975 -0.03141 3.12282 -0.00908 0.00920 -3.13611 -3.13971 0.00101 0.00238 -3.14009 1.20624 -0.95316 -2.97188 -0.93006 -3.08947 1.17500 -3.03738 1.08640 -0.93232 -1.23502 2.96014 0.93421 0.92399 -1.16404 3.09322 3.01274 0.92471 -1.10122 0.96075 -1.15267 3.09635 3.09666 0.98324 -1.05092 -1.12761 3.04215 1.00800 -0.94477 -3.07968 1.17498 1.13367 -1.00124 -3.02976 -3.10472 1.04356 -0.98497 -0.96829 1.13161 -3.10860 1.14564 -3.03764 -0.99468 -3.09973 -0.99984 1.04313 0.95586 -1.14518 3.09788 3.08157 0.98053 -1.05959 -1.17875 3.00339 0.96326 -3.12843 0.01102 0.00319 -3.14055 -3.13936 0.00313 0.00433 -3.13637 3.13928 0.00049 -0.00322 3.14118 -0.00314 3.13561 -3.14085 -0.00210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000018 0.003694 0.000663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.373033e-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 1 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 5 5 6 12 28 12 15 14 7 8 17 9 18 19 10 20 21 11 22 23 11 24 25 26 27 13 14 29 16 16 30 31 1.2887 1.2904 1.4822 1.3776 1.0202 1.3783 1.3621 1.4914 1.5546 1.5481 1.1053 1.5465 1.1049 1.1095 1.5506 1.1076 1.1074 1.5481 1.1096 1.1067 1.5481 1.1067 1.1118 1.1099 1.107 1.4342 1.3989 1.0934 1.4151 1.4102 1.0956 1.0905 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 12 12 1 1 2 3 3 3 7 7 8 6 6 6 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 11 11 24 9 9 9 10 10 26 3 3 4 12 12 14 5 5 13 4 4 16 14 14 15 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 28 28 15 2 14 14 7 8 17 8 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 4 13 13 14 29 29 13 16 16 16 30 30 15 31 31 123.6869 118.2217 118.0706 118.1835 124.1967 117.7383 118.0649 111.7341 109.4913 106.4203 110.8075 108.2486 110.0329 112.2492 108.909 107.8091 111.3037 109.4563 106.9128 112.7939 107.5763 109.907 108.5266 110.8752 106.9247 111.3754 109.4445 109.8004 109.3989 110.2144 106.4816 111.2563 109.4984 110.5902 110.4106 109.1315 105.8148 111.2841 109.1113 110.3455 109.0049 110.1772 106.7976 117.5891 120.5978 121.8105 117.368 122.4019 120.23 118.5436 119.2614 122.195 124.5407 115.3562 120.1026 115.9 121.4417 122.6581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 12 28 28 28 6 6 28 28 15 15 12 12 1 1 2 2 3 3 3 8 8 8 17 17 17 3 3 3 7 7 7 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 3 3 4 4 12 12 29 29 5 5 13 13 4 4 30 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 12 12 12 12 12 12 15 15 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 7 8 17 7 8 17 4 13 4 13 3 13 16 30 13 16 13 16 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 14 29 14 29 5 16 5 16 15 31 15 31 14 31 14 80.326 -156.5291 -37.6381 -97.9784 25.1665 144.0575 0.4054 179.8269 178.7122 -1.8663 178.9087 -0.5054 0.5533 -179.7009 -179.8908 0.0555 0.1466 -179.907 69.0919 -54.6234 -170.2834 -53.3028 -177.0181 67.322 -174.0444 62.2403 -53.4196 -70.7356 169.6174 53.5462 52.956 -66.691 177.2378 172.6339 52.9869 -63.0843 55.0481 -66.0449 177.4117 177.4155 56.3225 -60.2209 -64.6204 174.2866 57.7433 -54.1345 -176.4588 67.3185 64.9622 -57.3621 -173.5847 -177.883 59.7927 -56.43 -55.4675 64.8544 -178.1007 65.6522 -174.0259 -56.9811 -177.5921 -57.2702 59.7746 54.7558 -65.6288 177.486 176.5513 56.1667 -60.7185 -67.5446 172.0708 55.1856 -179.2517 0.6273 0.145 -179.976 -179.8545 0.2008 0.2638 -179.6809 179.8862 0.0433 -0.1695 179.9876 -0.2206 179.6202 -179.9551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.13659999999993 AuxInfo=1/0/N:11,9,10,7,8,16,15,13,6,14,12,4,3,5,1,2/E:(2,3)(4,5)(15,16)/CRV:6.3,7.3,8.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1NN2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s6;s6;s7;s8;s9s10;s3s4;s12;s5s13;s4;s14s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162381 0.000000 5.969278 5.044569 0.000000 4.969414 4.977284 2.380595 0.000000 1.218676 1.219842 4.918655 4.290835 0.000000 7.256602 6.500708 1.493655 2.855208 6.279868 0.000000 7.776842 7.071412 2.507694 3.428615 6.836817 1.542773 0.000000 8.386978 7.387753 2.463170 4.264169 7.338512 1.542445 2.552713 0.000000 8.345188 7.310493 3.132630 4.613522 7.308707 2.561554 1.532155 2.968510 0.000000 8.929796 7.633629 3.112362 5.270769 7.794509 2.568339 2.971121 1.533594 2.534673 0.000000 9.373424 8.154392 3.717573 5.592611 8.269812 2.985340 2.532659 2.537027 1.534256 1.534214 0.000000 4.734501 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13261 0.85892 0.98321 0.90973 1.01089 1.29228 1.04397 0.21377 0.38139 0.35089 1.13260 0.85893 0.98238 0.90903 1.36371 0.93878 1.04639 0.42578 0.17308 0.35296 1.15914 0.83111 0.81877 0.76069 0.94924 0.97619 1.18328 0.11384 0.13177 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0.54920 0.95666 0.90162 0.79532 0.13768 0.00705 0.23730 0.50544 0.24237 0.51267 0.25121 0.51318 0.28588 0.51246 0.28315 0.51267 0.26768 0.51558 0.28846 0.51468 0.27483 0.51440 0.27049 0.51776 0.29776 0.51400 0.28650 0.51582 0.27897 0.49961 0.20508 0.50743 0.21700 0.51401 0.24261 0.50674 0.21601 -5.0701 -0.5758 -0.1133 5.1040 -106.4615 -95.0887 -95.3629 -10.9636 -1.5416 -1.1188 -7.4905 3.8823 3.6081 -10.9636 -1.5416 -1.1188 -89.2507 -17.7290 -2.0524 6.4122 -42.9276 -14.7294 14.5183 2.1898 -4.0583 -3.1472 -5786.1741 -839.5210 -426.7802 -92.8328 -25.8589 -34.1569 -25.4382 13.7684 -26.1120 -1047.0923 -932.7390 -218.1943 -23.6855 -6.0624 27.6018 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 0 206.13659999999993 AuxInfo=1/0/N:11,9,10,7,8,16,15,13,6,14,12,4,3,5,1,2/E:(2,3)(4,5)(15,16)/CRV:6.3,7.3,8.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1NN2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s6;s6;s7;s8;s9s10;s3s4;s12;s5s13;s4;s14s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279279 0.000000 6.043575 5.077953 0.000000 5.030082 5.030550 2.357213 0.000000 1.288741 1.290351 4.926936 4.296073 0.000000 7.324145 6.534526 1.482237 2.838148 6.285145 0.000000 7.876895 7.213328 2.514067 3.343254 6.904095 1.554642 0.000000 8.466534 7.389784 2.474839 4.287521 7.342012 1.548077 2.554079 0.000000 8.424069 7.448408 3.125526 4.496393 7.362478 2.574706 1.546468 2.983956 0.000000 8.992920 7.635141 3.108917 5.248627 7.789996 2.580871 2.991351 1.550610 2.555997 0.000000 9.448877 8.230664 3.716546 5.530118 8.300021 3.009731 2.556044 2.557644 1.548100 1.548097 0.000000 4.802273 4.201227 1.377649 1.378311 3.788598 2.521934 3.287411 3.761157 4.074445 4.479706 4.950251 0.000000 3.637350 2.768377 2.442584 2.457759 2.484957 3.830649 4.562651 4.871164 5.069142 5.363932 5.911965 1.434188 0.000000 2.382067 2.387472 3.689963 2.804699 1.491391 4.942211 5.553921 6.117348 6.186349 6.711673 7.173854 2.420426 1.398913 0.000000 4.190703 4.782129 3.596870 1.362110 3.771070 4.200074 4.596815 5.636005 5.705949 6.584186 6.835112 2.351270 2.777687 2.394672 0.000000 2.784470 3.662864 4.190372 2.454045 2.507937 5.142139 5.616970 6.489382 6.507279 7.287300 7.624293 2.813196 2.463485 1.415059 1.410227 0.000000 7.298698 6.793667 2.084432 2.510188 6.374554 1.105266 2.171327 2.188703 3.510105 3.529018 3.981831 2.657197 4.048980 4.954145 3.795490 4.901224 0.000000 7.250269 6.843855 2.716835 2.785674 6.388470 2.179662 1.104867 3.503170 2.203142 3.995034 3.523280 3.011763 4.242463 5.017860 3.868143 4.910008 2.504891 0.000000 8.801607 8.249740 3.441844 4.018911 7.878226 2.168644 1.109506 2.829117 2.183026 3.397771 2.834013 4.198465 5.549098 6.478578 5.229888 6.390623 2.431884 1.779038 0.000000 9.351243 8.408883 3.408838 4.858535 8.277529 2.158409 2.817911 1.107551 3.382312 2.173117 2.823500 4.590092 5.812883 6.983759 6.193818 7.195631 2.446596 3.816134 2.640269 0.000000 8.322096 7.175368 2.676302 4.490744 7.189568 2.188661 3.515141 1.107374 3.993258 2.203268 3.523929 3.860300 4.810228 6.048978 5.765204 6.503807 2.547701 4.342382 3.833944 1.779617 0.000000 7.682658 6.574344 2.850099 4.338319 6.589816 2.866179 2.182908 3.400091 1.109552 2.841596 2.183750 3.676555 4.413134 5.545262 5.456648 6.041260 3.871601 2.515842 3.096831 4.068667 4.234232 0.000000 9.034194 8.178589 4.119200 5.158326 8.041661 3.528213 2.185378 3.988752 1.106706 3.516426 2.192125 4.905459 5.876157 6.879277 6.264218 7.094678 4.335501 2.544490 2.502843 4.208264 5.040143 1.775573 0.000000 9.926495 8.471368 4.095095 6.248105 8.703330 3.527940 3.989048 2.185113 3.517612 1.106691 2.194620 5.472370 6.307196 7.673058 7.587406 8.284783 4.350642 5.036707 4.212985 2.484158 2.535759 3.855179 4.360236 0.000000 8.358772 6.818033 2.865715 5.182361 7.113205 2.903956 3.435583 2.202948 2.854708 1.111774 2.181927 4.174913 4.794412 6.182556 6.443767 6.944325 3.921594 4.265297 4.106693 3.101360 2.533899 2.691292 3.858529 1.769587 0.000000 10.286151 9.187914 4.433162 6.028176 9.173520 3.409172 2.831327 2.836760 2.180245 2.178859 1.109857 5.646654 6.745810 7.964065 7.346211 8.275784 4.185381 3.845493 2.657487 2.651062 3.847458 3.094601 2.502492 2.496831 3.091661 0.000000 9.959385 8.589055 4.499261 6.401138 8.784091 4.018860 3.517434 3.518372 2.194043 2.191886 1.107027 5.704308 6.497666 7.777090 7.664576 8.342276 5.038459 4.370008 3.843307 3.833127 4.368339 2.507148 2.536078 2.542558 2.490098 1.779727 0.000000 6.222706 4.894261 1.020185 3.275903 5.007368 2.160544 3.115650 2.592205 3.272525 2.795574 3.596822 2.064314 2.609451 3.992796 4.409832 4.772044 2.942851 3.465512 4.072755 3.669263 2.653674 2.797060 4.319253 3.705458 2.221025 4.468219 4.194272 0.000000 3.965871 2.427244 2.733982 3.454042 2.686990 4.215356 4.997178 4.983238 5.223270 5.225969 5.883129 2.221011 1.093367 2.166230 3.871044 3.449182 4.629698 4.844277 6.035767 6.021890 4.839477 4.438796 6.080469 6.087717 4.467875 6.817218 6.325608 2.467311 0.000000 4.883281 5.773087 4.438114 2.081820 4.676085 4.764494 5.010897 6.222418 6.251713 7.269775 7.421115 3.320189 3.872606 3.402531 1.095639 2.176937 4.186311 4.207035 5.456070 6.623300 6.405725 6.143343 6.700012 8.261529 7.256651 7.805786 8.303918 5.332680 4.965937 0.000000 2.480119 4.017663 5.280581 3.440939 2.738073 6.200152 6.616974 7.561625 7.519304 8.376116 8.682669 3.903571 3.452287 2.191184 2.199428 1.090453 5.898578 5.841707 7.348520 8.238736 7.560616 7.046280 8.044635 9.374864 8.027448 9.320559 9.391446 5.850563 4.349682 2.548356 0.000000 1.2333840 0.2315071 0.2130153 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7151 LenP2D= 23773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.36D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -741.418953944607 -741.499729353930 -0.080775409323 -739.573533616417 1.926195737513 -741.628106670325 -2.054573053908 -741.686224144836 -0.058117474511 -741.701912415800 -0.015688270965 -741.793184902293 -0.091272486493 -741.815192437589 -0.022007535296 -741.828783851500 -0.013591413911 -741.832423010245 -0.003639158745 -741.832566103074 -0.000143092829 -741.832584682717 -0.000018579643 -741.832902537431 -0.000317854713 -741.832889092043 0.000013445387 -741.832905287671 -0.000016195627 -741.832906016324 -0.000000728654 -741.832906329446 -0.000000313121 -741.832906396261 -0.000000066815 -741.832906402427 -0.000000006166 -741.832906403176 -0.000000000749 -741.832906403279 -0.000000000103 -741.832906403307 -0.000000000028 -741.832906403 22 7.389345119061e+02 -3.882436638517e+03 1.325253867715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.99474905e+00 -2.26520087e-01 -4.45651299e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 7 7 7 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 0.084027015 -0.044105732 0.004441725 -0.018721394 0.093081550 0.006698586 -0.003018273 -0.014064587 0.004252945 -0.013072872 0.008469465 -0.001407020 -0.057364023 -0.041916256 -0.009683319 0.007810798 -0.006257495 -0.011526339 0.003349399 -0.008973022 0.004015635 -0.001729900 -0.004405362 -0.008310489 -0.002117049 -0.000922258 0.007383414 -0.005946247 0.004229372 -0.003302842 -0.005172975 0.005557054 0.004472251 0.000031273 -0.002839983 -0.003526088 -0.007347963 0.003615963 -0.000152553 -0.001407842 0.000677685 0.000748951 0.002476654 -0.003742194 0.000631691 0.009226646 -0.012737497 -0.000299258 0.000987701 0.012469078 0.007098484 0.000385675 0.000268019 -0.002271459 -0.001926389 0.000373339 -0.001046557 -0.000741731 0.000167068 0.002236249 0.001714415 -0.001168768 0.000690723 0.001523559 0.002193512 -0.000514065 0.000429460 -0.000221966 0.000170674 0.000749824 0.000393184 -0.000465186 0.001968612 0.002593417 0.001425941 0.000057280 -0.001987197 -0.001068975 -0.000431346 0.000950272 0.000458074 0.001907624 0.003471652 -0.001555568 0.000745079 0.002352864 -0.000087934 0.000479638 0.002445340 0.000358651 0.001127352 0.000033485 0.000133659 0.093081550 0.016387670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -741.847552445183 -741.847557982980 -0.000005537797 -741.847557738783 0.000000244197 -741.847558017031 -0.000000278248 -741.847558031391 -0.000000014360 -741.847558039419 -0.000000008028 -741.847558039967 -0.000000000548 -741.847558040067 -0.000000000100 -741.847558040082 -0.000000000015 -741.847558040080 0.000000000002 -741.847558040 10 7.383300556688e+02 -3.867723679253e+03 1.318358148628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 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 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 -18.806859 -18.806297 -14.216266 -14.031684 -14.009258 -9.997642 -9.984290 -9.954313 -9.942893 -9.937721 -9.926512 -9.905962 -9.905597 -9.898419 -9.895901 -9.893628 -1.115824 -0.960660 -0.906524 -0.847826 -0.783452 -0.756968 -0.705796 -0.677797 -0.675021 -0.662418 -0.598726 -0.571406 -0.556652 -0.543611 -0.508927 -0.505440 -0.475104 -0.473599 -0.462359 -0.442879 -0.436499 -0.432962 -0.414600 -0.408293 -0.405793 -0.395938 -0.380248 -0.357313 -0.348846 -0.342550 -0.340126 -0.335913 -0.313069 -0.295862 -0.285725 -0.279241 -0.274073 -0.268755 -0.267112 -0.261692 -0.243790 -0.223349 -0.196956 -0.144287 -0.061857 -0.041971 0.037179 0.052456 0.075289 0.085758 0.093513 0.099751 0.101608 0.110037 0.115830 0.118980 0.136043 0.138987 0.143402 0.149397 0.157251 0.164928 0.171938 0.174838 0.179064 0.184172 0.190803 0.193228 0.198121 0.205127 0.205800 0.219910 0.223326 0.226744 0.242224 0.253035 0.256691 0.278176 0.285663 0.294953 0.298452 0.305815 0.306227 0.309908 0.318598 0.322100 0.330491 0.342675 0.344502 0.355206 0.364545 0.369013 0.375984 0.384355 0.391067 0.405497 0.416494 0.432660 0.436896 0.448533 0.455002 0.469868 0.473855 0.487098 0.492936 0.516517 0.524015 0.531183 0.542394 0.563405 0.587432 0.593139 0.611160 0.624818 0.635461 0.655200 0.672737 0.680997 0.707423 0.715996 0.735145 0.736661 0.771422 0.800442 0.806159 0.842875 0.849154 0.876405 0.909212 0.916043 0.933652 0.954182 0.959924 0.970141 1.003029 1.028707 1.036060 1.050577 1.086116 1.101271 1.105497 1.123491 1.145398 1.162968 1.174814 1.196185 1.213018 1.243739 1.281582 1.317105 1.336763 1.354968 1.397954 1.439514 1.472627 1.539684 1.585818 1.728415 22.277254 22.461093 22.506838 22.526588 22.587070 22.599787 22.648262 22.653057 22.661504 22.680029 22.705946 31.335280 31.501184 31.565532 41.441452 41.541729 29.116797 29.116862 22.046798 22.045182 22.045783 15.956842 15.955201 15.955873 15.959770 15.953039 15.953861 15.957475 15.958366 15.958570 15.958451 15.957314 2.503080 2.823374 1.823057 1.840119 1.893331 1.390042 1.638277 1.442655 1.759211 1.816868 1.608834 1.623448 1.378111 1.578605 2.137446 1.393831 1.514146 1.715272 1.745925 1.550092 1.893503 1.368487 1.322506 1.285592 1.056615 1.118593 1.134620 1.459843 1.240310 1.198823 1.157472 1.297441 1.145583 1.289894 1.118593 1.479965 2.287497 1.366545 1.386963 2.383908 2.592488 1.881319 1.626554 2.493195 1.708904 1.893644 1.375643 2.745933 1.935935 1.218012 1.103497 1.070137 1.093633 1.400172 1.595142 1.517255 1.456313 1.680226 1.446519 1.468129 1.730948 1.473943 1.353790 1.357324 1.547683 1.733066 2.244508 1.506525 1.402299 1.248424 1.182871 1.299655 1.636129 1.345357 1.547960 1.345421 1.813625 1.488018 1.434276 1.474553 1.672452 1.518477 1.473439 1.470761 1.313131 1.451625 1.678523 2.256904 1.599742 1.712233 1.444389 1.752672 1.756375 2.536568 2.063485 1.613288 2.241410 2.572543 2.615270 2.322003 2.448200 2.154494 2.272179 2.410751 2.023014 2.467925 2.391053 2.518951 2.038231 2.627087 2.696046 2.738040 2.561520 1.770782 2.120027 1.986810 2.592160 2.312571 1.967748 1.856419 2.046025 2.240989 2.501614 2.441459 2.519456 2.732700 2.726115 2.824677 2.758553 2.817720 2.812780 2.858190 2.942677 2.903397 2.957667 2.980698 2.949743 3.016545 2.882129 2.629275 2.606217 2.657016 2.773074 2.608521 2.766735 2.720183 2.715423 2.759143 2.745875 2.842801 3.003516 3.913569 3.089994 2.938534 3.606605 4.832028 3.995856 5.348751 57.409420 57.421578 57.405995 57.401432 57.412643 57.412214 57.393720 57.368257 57.384336 57.387420 57.387440 80.067067 80.069756 80.071592 105.851791 105.839102 7.383300556688D+02 PT2249.600S 2018-02-27T12:49:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N N N 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 -0.177658 -0.183650 -0.396453 -0.053496 0.044455 -0.054184 -0.423433 -0.444028 -0.414620 -0.421794 -0.378768 0.215302 -0.467530 0.389603 -0.328911 -0.320382 0.252193 0.236115 0.200936 0.204387 0.219645 0.195958 0.210499 0.215111 0.184482 0.199498 0.205212 0.295309 0.275567 0.243382 0.277252 0.00000 -9.99764 -9.98429 -9.95431 -9.94289 -9.93772 -9.92651 -9.90596 -9.90560 -9.89842 -9.89590 -9.89363 -1.11582 -0.96066 -0.90652 -0.84783 -0.78345 -0.75697 -0.70580 -0.67780 -0.67502 -0.66242 -0.59873 -0.57141 -0.55665 -0.54361 -0.50893 -0.50544 -0.47510 -0.47360 -0.46236 -0.44288 -0.43650 -0.43296 -0.41460 -0.40829 -0.40579 -0.39594 -0.38025 -0.35731 -0.34885 -0.34255 -0.34013 -0.33591 -0.31307 -0.29586 -0.28572 -0.27924 -0.27407 -0.26876 -0.26711 -0.26169 -0.24379 -0.22335 -0.19696 -0.14429 -0.06186 -0.04197 0.03718 0.05246 0.07529 0.08576 0.09351 0.09975 0.10161 0.11004 0.11583 0.11898 0.13604 0.13899 0.14340 0.14940 0.15725 0.16493 0.17194 0.17484 0.17906 0.18417 0.19080 0.19323 0.19812 0.20513 0.20580 0.21991 0.22333 0.22674 0.24222 0.25304 0.25669 0.27818 0.28566 0.29495 0.29845 0.30581 0.30623 0.30991 0.31860 0.32210 0.33049 0.34267 0.34450 0.35521 0.36455 0.36901 0.37598 0.38435 0.39107 0.40550 0.41649 0.43266 0.43690 0.44853 0.45500 0.46987 0.47385 0.48710 0.49294 0.51652 0.52402 0.53118 0.54239 0.56341 0.58743 0.59314 0.61116 0.62482 0.63546 0.65520 0.67274 0.68100 0.70742 0.71600 0.73515 0.73666 0.77142 0.80044 0.80616 0.84288 0.84915 0.87640 0.90921 0.91604 0.93365 0.95418 0.95992 0.97014 1.00303 1.02871 1.03606 1.05058 1.08612 1.10127 1.10550 1.12349 1.14540 1.16297 1.17481 1.19618 1.21302 1.24374 1.28158 1.31710 1.33676 1.35497 1.39795 1.43951 1.47263 1.53968 1.58582 1.72842 22.27725 22.46109 22.50684 22.52659 22.58707 22.59979 22.64826 22.65306 22.66150 22.68003 22.70595 31.33528 31.50118 31.56553 41.44145 41.54173 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 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 -18.80686 -18.80630 -14.21627 -14.03168 -14.00926 -9.99764 -9.98429 -9.95431 -9.94289 -9.93772 -9.92651 -9.90596 -9.90560 -9.89842 -9.89590 -9.89363 -1.11582 -0.96066 -0.90652 -0.84783 -0.78345 -0.75697 -0.70580 -0.67780 -0.67502 -0.66242 -0.59873 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13277 0.85881 0.99244 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0.19899 0.23043 1.17445 0.81401 0.77535 0.32258 0.83663 0.89785 0.82466 -0.11845 -0.16605 0.21713 1.17444 0.81417 0.77009 0.49541 0.87044 0.96351 0.74459 0.13107 0.13697 0.22012 1.17431 0.81413 0.74806 0.55258 0.95402 0.89220 0.79388 0.13378 0.01305 0.24067 0.51423 0.23252 0.51290 0.24650 0.51289 0.29247 0.51234 0.28184 0.51338 0.26897 0.51345 0.28664 0.51461 0.27982 0.51440 0.27305 0.51577 0.30391 0.51322 0.29159 0.51510 0.28035 0.49729 0.19959 0.50521 0.21882 0.51543 0.24007 0.50555 0.21484 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 O O N N N 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 -0.198047 -0.205329 -0.415516 -0.063331 0.031488 -0.030002 -0.426103 -0.464793 -0.399315 -0.412767 -0.377072 0.225309 -0.462125 0.421848 -0.320822 -0.316682 0.253245 0.240599 0.194641 0.205811 0.217652 0.199908 0.205572 0.212556 0.180323 0.195190 0.204552 0.303125 0.275972 0.244499 0.279612 0.00000 -2.10335098e+00 -2.63606175e-01 -1.92308926e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3462 -0.6700 -0.4888 5.4101 -108.7823 -95.1535 -95.1706 -11.9634 -0.0927 -1.3789 -9.0801 4.5486 4.5315 -11.9634 -0.0927 -1.3789 -100.2492 -20.0531 -3.6152 4.3784 -47.4797 -13.0668 13.4190 2.2059 -1.8560 -1.9283 -5890.8176 -858.3888 -418.6655 -131.6145 -3.3700 -55.4286 -0.3573 22.9685 2.4702 -1067.7849 -942.8772 -218.1407 -8.6647 8.9678 21.8110 0 -741.847558 2.687E-9 3.931E-5 -6.7508671,3.3817847,3.3690824,-8.8944624,-0.0689131,-1.0251734 C01 [X(C11H15N3O2)] -2.103351 -0.2636062 -0.1923089 @ 0.000091378 -0.000042990 0.000007296 -0.000014050 0.000105628 -0.000029175 -0.000006911 0.000027142 -0.000004968 0.000010754 -0.000011238 0.000008650 -0.000036901 -0.000020072 0.000003631 -0.000033033 -0.000007919 0.000037415 0.000025353 -0.000015684 0.000018385 0.000016530 -0.000008783 -0.000042902 0.000007972 0.000015766 0.000016726 0.000005194 0.000004535 -0.000024317 -0.000027093 0.000003592 0.000004173 0.000002713 -0.000048480 -0.000050990 0.000085922 0.000082376 0.000020760 -0.000195517 -0.000130593 -0.000023212 -0.000045432 0.000017511 0.000087330 0.000115624 0.000056547 0.000009208 0.000017158 -0.000033286 -0.000005955 -0.000010176 0.000020145 0.000015268 -0.000008733 0.000018988 0.000006527 0.000001676 -0.000016266 0.000020796 -0.000006182 -0.000019804 0.000011558 -0.000008872 0.000015206 -0.000012138 -0.000002122 0.000027047 -0.000003396 0.000002916 -0.000009979 -0.000011703 -0.000010366 -0.000004331 -0.000019989 0.000006856 0.000001891 -0.000013068 0.000011784 0.000005337 -0.000025450 0.000011128 -0.000012829 -0.000015464 0.000008801 -0.000014708 -0.000005143 -0.000000373 -0.000008712 0.000013877 -0.000015999 0.000003961 0.000006269 206.13659999999993 AuxInfo=1/0/N:11,9,10,7,8,16,15,13,6,14,12,4,3,5,1,2/E:(2,3)(4,5)(15,16)/CRV:6.3,7.3,8.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1NN2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s6;s6;s7;s8;s9s10;s3s4;s12;s5s13;s4;s14s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000269647 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:11,9,10,7,8,16,15,13,6,14,12,4,3,5,1,2/E:(2,3)(4,5)(15,16)/CRV:6.3,7.3,8.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1NN2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s6;s6;s7;s8;s9s10;s3s4;s12;s5s13;s4;s14s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26862.inp" -scrdir="/scratch/" chk=000269647-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 000269647 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 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000197 0.000044 0.036770 0.009477 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.351107e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1069.1879113990 190 444 190 59 59 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 31 31 31 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 0 206.13659999999993 AuxInfo=1/0/N:11,9,10,7,8,16,15,13,6,14,12,4,3,5,1,2/E:(2,3)(4,5)(15,16)/CRV:6.3,7.3,8.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1NN2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s6;s6;s7;s8;s9s10;s3s4;s12;s5s13;s4;s14s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279279 0.000000 6.043576 5.077953 0.000000 5.030083 5.030550 2.357213 0.000000 1.288741 1.290351 4.926936 4.296074 0.000000 7.324145 6.534526 1.482236 2.838148 6.285145 0.000000 7.876895 7.213328 2.514067 3.343253 6.904095 1.554642 0.000000 8.466535 7.389784 2.474840 4.287520 7.342012 1.548078 2.554080 0.000000 8.424069 7.448407 3.125525 4.496393 7.362478 2.574707 1.546469 2.983956 0.000000 8.992920 7.635142 3.108917 5.248627 7.789996 2.580871 2.991351 1.550609 2.555997 0.000000 9.448878 8.230664 3.716546 5.530118 8.300021 3.009731 2.556044 2.557644 1.548101 1.548096 0.000000 4.802273 4.201227 1.377649 1.378311 3.788598 2.521934 3.287411 3.761157 4.074445 4.479706 4.950251 0.000000 3.637350 2.768377 2.442584 2.457759 2.484957 3.830649 4.562651 4.871165 5.069142 5.363933 5.911965 1.434188 0.000000 2.382067 2.387472 3.689964 2.804699 1.491391 4.942211 5.553920 6.117348 6.186349 6.711674 7.173854 2.420426 1.398913 0.000000 4.190703 4.782129 3.596870 1.362111 3.771069 4.200074 4.596815 5.636005 5.705949 6.584186 6.835112 2.351270 2.777687 2.394671 0.000000 2.784470 3.662863 4.190372 2.454046 2.507937 5.142139 5.616970 6.489383 6.507279 7.287300 7.624293 2.813196 2.463484 1.415058 1.410227 0.000000 7.298699 6.793667 2.084431 2.510187 6.374555 1.105266 2.171326 2.188703 3.510104 3.529018 3.981830 2.657197 4.048980 4.954145 3.795490 4.901225 0.000000 7.250269 6.843855 2.716835 2.785673 6.388470 2.179662 1.104867 3.503170 2.203142 3.995034 3.523280 3.011763 4.242463 5.017860 3.868142 4.910009 2.504890 0.000000 8.801607 8.249740 3.441845 4.018911 7.878226 2.168644 1.109506 2.829118 2.183026 3.397771 2.834013 4.198464 5.549098 6.478578 5.229888 6.390624 2.431884 1.779038 0.000000 9.351244 8.408883 3.408838 4.858535 8.277530 2.158410 2.817911 1.107551 3.382313 2.173116 2.823500 4.590092 5.812884 6.983760 6.193819 7.195632 2.446596 3.816134 2.640270 0.000000 8.322096 7.175368 2.676302 4.490743 7.189568 2.188661 3.515141 1.107374 3.993259 2.203269 3.523929 3.860300 4.810228 6.048978 5.765204 6.503806 2.547701 4.342382 3.833945 1.779617 0.000000 7.682658 6.574344 2.850099 4.338318 6.589816 2.866179 2.182909 3.400091 1.109552 2.841596 2.183750 3.676554 4.413134 5.545261 5.456647 6.041260 3.871601 2.515843 3.096831 4.068667 4.234232 0.000000 9.034195 8.178589 4.119200 5.158326 8.041661 3.528214 2.185378 3.988752 1.106706 3.516426 2.192125 4.905459 5.876157 6.879277 6.264218 7.094678 4.335500 2.544490 2.502844 4.208265 5.040144 1.775573 0.000000 9.926495 8.471368 4.095095 6.248103 8.703330 3.527940 3.989048 2.185112 3.517612 1.106691 2.194619 5.472370 6.307196 7.673058 7.587406 8.284783 4.350641 5.036706 4.212985 2.484157 2.535759 3.855179 4.360235 0.000000 8.358773 6.818033 2.865715 5.182361 7.113205 2.903956 3.435583 2.202947 2.854708 1.111774 2.181926 4.174913 4.794412 6.182556 6.443767 6.944325 3.921594 4.265297 4.106693 3.101359 2.533899 2.691292 3.858529 1.769587 0.000000 10.286150 9.187913 4.433162 6.028175 9.173520 3.409172 2.831327 2.836760 2.180245 2.178858 1.109857 5.646653 6.745810 7.964064 7.346210 8.275784 4.185380 3.845493 2.657487 2.651062 3.847459 3.094600 2.502492 2.496831 3.091660 0.000000 9.959385 8.589056 4.499261 6.401138 8.784092 4.018860 3.517435 3.518371 2.194044 2.191886 1.107027 5.704308 6.497667 7.777090 7.664576 8.342277 5.038458 4.370008 3.843307 3.833127 4.368339 2.507148 2.536078 2.542558 2.490098 1.779726 0.000000 6.222706 4.894261 1.020185 3.275902 5.007368 2.160544 3.115650 2.592205 3.272525 2.795575 3.596823 2.064314 2.609451 3.992796 4.409832 4.772044 2.942851 3.465512 4.072755 3.669264 2.653674 2.797060 4.319253 3.705457 2.221025 4.468219 4.194272 0.000000 3.965871 2.427243 2.733983 3.454043 2.686990 4.215357 4.997178 4.983239 5.223270 5.225970 5.883130 2.221011 1.093368 2.166230 3.871044 3.449182 4.629699 4.844277 6.035768 6.021891 4.839478 4.438796 6.080469 6.087717 4.467876 6.817218 6.325609 2.467312 0.000000 4.883282 5.773088 4.438115 2.081821 4.676086 4.764493 5.010896 6.222418 6.251713 7.269776 7.421115 3.320190 3.872606 3.402531 1.095640 2.176938 4.186311 4.207035 5.456070 6.623300 6.405725 6.143343 6.700013 8.261528 7.256651 7.805785 8.303918 5.332681 4.965938 0.000000 2.480119 4.017663 5.280580 3.440939 2.738073 6.200152 6.616973 7.561625 7.519304 8.376116 8.682669 3.903571 3.452286 2.191184 2.199427 1.090452 5.898577 5.841706 7.348520 8.238736 7.560616 7.046279 8.044635 9.374863 8.027448 9.320558 9.391446 5.850562 4.349682 2.548356 0.000000 C11H15N3O2 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 0 206.13659999999993 AuxInfo=1/0/N:11,9,10,7,8,16,15,13,6,14,12,4,3,5,1,2/E:(2,3)(4,5)(15,16)/CRV:6.3,7.3,8.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1NN2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s6;s6;s7;s8;s9s10;s3s4;s12;s5s13;s4;s14s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2333841 0.2315071 0.2130153 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= 8001 NPrTT= 40851 LenC2= 7151 LenP2D= 23773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.36D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -741.420661039607 -741.510723927137 -0.090062887530 -739.750867673550 1.759856253587 -741.624920107984 -1.874052434434 -741.657120098171 -0.032199990187 -741.715010641264 -0.057890543093 -741.732957832616 -0.017947191352 -741.780730026187 -0.047772193572 -741.815267910966 -0.034537884779 -741.846472147665 -0.031204236699 -741.847215538986 -0.000743391321 -741.847341830173 -0.000126291187 -741.847354007188 -0.000012177015 -741.847359648569 -0.000005641380 -741.847533593426 -0.000173944858 -741.847528998371 0.000004595055 -741.847535136337 -0.000006137966 -741.847535328392 -0.000000192055 -741.847535618300 -0.000000289908 -741.847535686939 -0.000000068639 -741.847535693202 -0.000000006263 -741.847535694214 -0.000000001012 -741.847535694237 -0.000000000023 -741.847535694258 -0.000000000020 -741.847535694 24 7.383301801542e+02 -3.867723782118e+03 1.318358154871e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122590. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.05D-15 1.04D-09 XBig12= 4.85D+02 1.13D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.05D-15 1.04D-09 XBig12= 3.69D+02 5.55D+00. 93 vectors produced by pass 2 Test12= 8.05D-15 1.04D-09 XBig12= 9.77D-01 9.08D-02. 93 vectors produced by pass 3 Test12= 8.05D-15 1.04D-09 XBig12= 9.10D-04 3.83D-03. 57 vectors produced by pass 4 Test12= 8.05D-15 1.04D-09 XBig12= 1.66D-07 4.75D-05. 13 vectors produced by pass 5 Test12= 8.05D-15 1.04D-09 XBig12= 1.49D-11 7.47D-07. 2 vectors produced by pass 6 Test12= 8.05D-15 1.04D-09 XBig12= 2.37D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 444 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.487 -8.854 148.013 -8.636 2.050 92.633 387.951 -53.175 352.221 -30.825 9.423 143.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1697.300S 2018-02-27T12:57:12.000+01:00 -18.80686 -18.80630 -14.21627 -14.03168 -14.00926 -9.99764 -9.98429 -9.95431 -9.94289 -9.93772 -9.92651 -9.90596 -9.90559 -9.89842 -9.89590 -9.89362 -1.11582 -0.96066 -0.90652 -0.84783 -0.78345 -0.75697 -0.70580 -0.67780 -0.67502 -0.66242 -0.59873 -0.57141 -0.55665 -0.54361 -0.50893 -0.50544 -0.47510 -0.47360 -0.46236 -0.44288 -0.43650 -0.43296 -0.41460 -0.40829 -0.40579 -0.39594 -0.38025 -0.35731 -0.34885 -0.34255 -0.34013 -0.33591 -0.31307 -0.29586 -0.28572 -0.27924 -0.27407 -0.26876 -0.26711 -0.26169 -0.24379 -0.22335 -0.19696 -0.14429 -0.06186 -0.04197 0.03718 0.05246 0.07529 0.08576 0.09351 0.09975 0.10161 0.11004 0.11583 0.11898 0.13604 0.13899 0.14340 0.14940 0.15725 0.16493 0.17194 0.17484 0.17906 0.18417 0.19080 0.19323 0.19812 0.20513 0.20580 0.21991 0.22333 0.22674 0.24222 0.25304 0.25669 0.27818 0.28567 0.29495 0.29845 0.30581 0.30623 0.30991 0.31860 0.32210 0.33049 0.34268 0.34451 0.35522 0.36455 0.36902 0.37599 0.38436 0.39107 0.40550 0.41650 0.43266 0.43689 0.44853 0.45501 0.46987 0.47386 0.48710 0.49294 0.51652 0.52402 0.53118 0.54240 0.56341 0.58743 0.59314 0.61116 0.62482 0.63546 0.65520 0.67274 0.68100 0.70743 0.71600 0.73515 0.73666 0.77142 0.80045 0.80616 0.84288 0.84916 0.87641 0.90921 0.91605 0.93365 0.95418 0.95993 0.97014 1.00303 1.02871 1.03606 1.05058 1.08612 1.10127 1.10550 1.12349 1.14540 1.16297 1.17482 1.19619 1.21302 1.24374 1.28159 1.31711 1.33676 1.35497 1.39795 1.43951 1.47263 1.53968 1.58582 1.72841 22.27725 22.46110 22.50684 22.52659 22.58707 22.59979 22.64826 22.65306 22.66151 22.68003 22.70595 31.33528 31.50118 31.56553 41.44145 41.54173 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 O O N N N 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 -0.198047 -0.205330 -0.415518 -0.063346 0.031486 -0.029968 -0.426105 -0.464795 -0.399262 -0.412748 -0.377052 0.225315 -0.462130 0.421859 -0.320813 -0.316699 0.253253 0.240593 0.194625 0.205795 0.217652 0.199881 0.205561 0.212550 0.180307 0.195178 0.204549 0.303122 0.275971 0.244498 0.279617 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 O O N N N C C C C C C C C C C C -0.198047 -0.205330 -0.112396 -0.063346 0.031486 0.223286 0.009113 -0.041348 0.006180 -0.019891 0.022674 0.225315 -0.186158 0.421859 -0.076315 -0.037082 0.00000 2.10184235e+00 2.63632372e-01 -2.08057748e-01 2.15486842e+02 -8.85382012e+00 1.48013157e+02 -8.63566877e+00 2.05024889e+00 9.26327162e+01 -8.4312 0.0003 0.0005 0.0007 6.6237 16.8665 38.4067 45.0069 57.0782 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 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 37.4235 44.5210 57.0635 72.5460 137.2983 164.3034 180.7123 206.8277 221.5029 262.4828 336.1805 366.2436 379.9483 424.8385 429.2665 438.8604 461.1016 479.7258 525.1066 545.5777 612.6931 659.7258 668.1525 710.7895 722.9687 773.2732 778.7824 801.3248 824.8480 828.8648 862.3671 872.9107 888.1584 888.7884 921.3130 955.8984 960.0990 1006.8133 1011.2261 1047.8735 1052.5024 1078.8222 1087.6651 1089.8648 1114.2759 1148.2352 1156.2513 1212.6619 1231.8101 1248.6763 1258.5981 1272.1666 1293.7062 1310.4900 1327.3362 1329.6166 1333.6971 1336.4689 1349.3895 1355.7339 1367.0516 1380.7785 1400.4861 1457.1424 1457.9998 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