Gaussian 09 GINC-KIMIK2024 CBGUSER 000279853 EM64L-G09RevD.01 27-Apr-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 226.12139999999988 0 1 AuxInfo=1/0/N:11,17,14,12,15,8,16,9,13,7,10,6,3,4,5,1,2/E:(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,13.1,14.1,15.1/rA:28OOO1O1O1NCCC3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;s2;s1s7;s7;s1s9;s8;s9;s6s10;s12;s13s14;s2s3;s16;s7;s8;s11;s11;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30284.inp" -scrdir="/scratch/" chk=000279853.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000279853 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 14 14 15 16 17 17 17 8 10 7 16 16 6 6 13 8 9 18 11 19 10 12 13 20 21 22 14 23 15 15 24 25 17 26 27 28 1.5258 1.3855 1.5109 1.4023 1.2487 1.2967 1.2904 1.4717 1.5467 1.5116 1.1028 1.529 1.1015 1.4222 1.4023 1.4175 1.1043 1.1022 1.1054 1.4204 1.0942 1.4195 1.4068 1.0938 1.0936 1.5111 1.1015 1.0998 1.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 4 4 5 2 2 2 8 8 9 1 1 1 7 7 11 7 7 10 1 1 9 8 8 8 20 20 21 9 9 14 6 6 10 12 12 15 13 13 14 2 2 3 16 16 16 26 26 27 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 10 16 5 13 13 8 9 18 9 18 18 7 11 19 11 19 19 10 12 12 9 13 13 20 21 22 21 22 22 14 23 23 10 15 15 15 24 24 14 25 25 3 17 17 26 27 28 27 28 28 107.0886 115.7967 123.8965 117.6706 118.4329 106.3378 111.591 107.34 103.6114 113.9829 113.7955 105.7236 107.6268 105.1371 114.5375 110.8232 112.274 108.2781 130.1841 121.51 113.2248 127.2043 119.5692 111.3001 110.064 110.0652 108.3114 108.5747 108.4532 118.7136 119.9365 121.3453 122.6637 118.4602 118.8743 120.3437 120.0207 119.6355 120.9759 117.4052 121.618 122.6487 110.9795 126.3617 109.5273 111.2546 109.2557 110.4982 107.6064 108.6135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 16 16 16 7 7 4 4 5 5 2 2 2 9 9 9 18 18 18 2 2 8 8 18 18 1 1 1 7 7 7 19 19 19 7 7 12 12 7 7 10 10 1 1 9 9 9 9 23 23 6 6 10 10 12 12 24 24 2 2 2 3 3 3 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 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 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 8 8 8 10 10 7 7 7 16 16 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 7 11 19 9 13 8 9 18 3 17 10 15 10 15 1 11 19 1 11 19 1 11 19 10 12 10 12 10 12 20 21 22 20 21 22 20 21 22 1 13 1 13 14 23 14 23 6 15 6 15 15 24 15 24 14 25 14 25 13 25 13 25 26 27 28 26 27 28 -12.6967 110.1327 -130.0024 5.928 -173.5962 -161.8265 85.8552 -39.465 -1.7517 177.1625 178.6348 -0.8677 -1.4275 179.07 -103.5124 138.171 9.8979 14.2317 -104.085 127.642 138.4313 20.1147 -108.1583 102.8634 -75.2003 -11.159 170.7773 -135.4804 46.4558 -65.5105 54.5824 174.0652 51.7236 171.8166 -68.7006 179.2608 -60.6462 58.8366 3.5712 -176.8645 -178.1638 1.4005 177.0714 -2.1634 -0.7719 179.9933 -1.07 178.4306 179.4327 -1.0668 -0.1662 179.9597 179.0574 -0.8168 179.6745 0.0056 0.1528 -179.5162 0.4731 -179.872 -179.6522 0.0026 142.8738 20.4202 -99.4907 -38.2616 -160.7152 79.3739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 7017 LenP2D= 23355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.84D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00314 0.00378 0.00553 0.00697 0.01298 0.01402 0.01518 0.01838 0.01878 0.01898 0.01933 0.01940 0.02048 0.02424 0.03818 0.04325 0.04699 0.04803 0.05560 0.05688 0.05745 0.06546 0.06917 0.07334 0.07788 0.09797 0.12923 0.14511 0.15395 0.15986 0.15995 0.16000 0.16001 0.16004 0.16107 0.16174 0.16489 0.18668 0.20606 0.22114 0.23485 0.24130 0.24995 0.24999 0.25006 0.25129 0.25802 0.26712 0.28183 0.29203 0.29465 0.30590 0.31870 0.32723 0.33008 0.33095 0.33220 0.33370 0.33450 0.33513 0.33589 0.33928 0.34380 0.34403 0.34528 0.35538 0.37473 0.39682 0.41777 0.42656 0.43461 0.43923 0.44760 0.45907 0.68122 0.69938 1.12908 RFO step: Lambda=-2.08644077D-08. 1 2 0.00060684 0.00000048 0.00000066 0.00000062 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 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 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 2.88394 2.61812 2.85381 2.65296 2.36636 2.45035 2.43840 2.78122 2.92236 2.85704 2.08362 2.88955 2.08127 2.68766 2.65016 2.67860 2.08688 2.08283 2.08885 2.68433 2.06764 2.68250 2.65839 2.06695 2.06656 2.85541 2.07776 2.08818 2.08266 1.86844 2.02186 2.16248 2.05367 2.06704 1.85570 1.94687 1.87418 1.80762 1.98938 1.98696 1.84451 1.87836 1.83476 1.99862 1.93507 1.96007 1.88938 2.27269 2.12063 1.97591 2.22028 2.08697 1.94252 1.92101 1.92098 1.89044 1.89492 1.89290 2.07192 2.09373 2.11746 2.14096 2.06748 2.07470 2.10040 2.09476 2.08803 2.11149 2.04912 2.12256 2.14184 1.92942 2.21183 1.91434 1.91067 1.93410 1.90281 1.92685 1.87439 -0.23014 1.91267 -2.27804 0.10795 -3.02568 -2.84286 1.48136 -0.70698 -0.00146 -3.12924 3.11818 -0.01428 -0.02449 3.12623 -1.79626 2.42274 0.18287 0.25746 -1.80672 2.23659 2.42569 0.36151 -1.87836 1.78757 -1.32011 -0.20148 2.97403 -2.37129 0.80422 -1.14107 0.95501 3.04043 0.90384 2.99992 -1.19785 3.13103 -1.05607 1.02935 0.06385 -3.08504 -3.10812 0.02618 3.08915 -0.03945 -0.01467 3.13992 -0.01895 3.11348 3.13106 -0.01970 -0.00287 3.14073 3.12554 -0.01404 3.13542 0.00001 0.00260 -3.13281 0.00886 -3.13918 -3.13474 0.00041 -2.90961 1.28647 -0.77777 0.24649 -1.84061 2.37833 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -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 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 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 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 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 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00013 -0.00001 -0.00010 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00004 -0.00003 -0.00001 -0.00006 0.00000 0.00000 0.00000 0.00007 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00009 0.00008 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 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 -0.00003 0.00006 -0.00004 0.00015 -0.00003 -0.00008 0.00001 -0.00008 0.00001 -0.00020 -0.00032 -0.00030 0.00018 0.00004 -0.00091 -0.00091 -0.00086 0.00041 0.00030 0.00025 0.00022 0.00021 0.00018 0.00018 0.00025 0.00023 0.00015 0.00022 0.00020 0.00014 0.00021 0.00019 0.00000 0.00006 -0.00005 0.00001 -0.00006 0.00000 0.00010 0.00009 0.00010 0.00002 0.00001 0.00002 0.00007 0.00006 0.00007 -0.00008 0.00004 -0.00014 -0.00001 -0.00004 0.00007 0.00003 0.00014 0.00008 0.00012 -0.00007 -0.00003 -0.00001 0.00005 -0.00012 -0.00006 0.00009 -0.00005 0.00005 -0.00008 -0.00003 0.00011 -0.00010 0.00004 0.00150 0.00141 0.00146 0.00139 0.00130 0.00135 0.00000 -0.00001 0.00014 -0.00005 0.00009 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00007 0.00008 -0.00008 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00006 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00007 -0.00001 -0.00006 0.00002 0.00006 0.00003 -0.00005 0.00017 0.00024 0.00023 -0.00009 0.00006 -0.00058 -0.00061 -0.00063 -0.00002 0.00013 -0.00029 -0.00022 -0.00029 -0.00022 -0.00024 -0.00028 -0.00027 -0.00017 -0.00021 -0.00020 -0.00012 -0.00016 -0.00015 0.00008 -0.00002 0.00012 0.00001 0.00006 -0.00005 0.00006 0.00006 0.00006 0.00010 0.00010 0.00009 0.00007 0.00007 0.00006 -0.00002 -0.00015 0.00008 -0.00006 0.00017 0.00009 0.00005 -0.00002 -0.00004 -0.00011 0.00012 0.00005 -0.00003 -0.00007 0.00004 0.00000 -0.00010 0.00003 -0.00004 0.00009 0.00003 -0.00011 0.00007 -0.00007 -0.00047 -0.00051 -0.00043 -0.00032 -0.00035 -0.00027 0.00001 0.00001 0.00001 -0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00002 0.00004 -0.00005 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00009 0.00002 0.00005 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00014 -0.00011 0.00014 -0.00009 -0.00005 0.00008 -0.00005 -0.00004 -0.00003 -0.00008 -0.00006 0.00008 0.00010 -0.00149 -0.00153 -0.00149 0.00039 0.00044 -0.00003 0.00000 -0.00007 -0.00004 -0.00006 -0.00003 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00005 0.00004 0.00009 0.00005 0.00007 0.00003 0.00000 -0.00004 0.00016 0.00015 0.00015 0.00013 0.00012 0.00012 0.00014 0.00013 0.00013 -0.00010 -0.00011 -0.00006 -0.00007 0.00013 0.00016 0.00008 0.00012 0.00004 0.00001 0.00005 0.00002 -0.00004 -0.00002 -0.00008 -0.00005 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00103 0.00090 0.00104 0.00107 0.00095 0.00108 2.88395 2.61814 2.85382 2.65290 2.36635 2.45035 2.43840 2.78122 2.92235 2.85704 2.08360 2.88956 2.08126 2.68766 2.65015 2.67859 2.08689 2.08283 2.08885 2.68433 2.06763 2.68250 2.65838 2.06695 2.06656 2.85532 2.07778 2.08822 2.08261 1.86844 2.02183 2.16248 2.05367 2.06703 1.85569 1.94691 1.87409 1.80764 1.98943 1.98695 1.84450 1.87835 1.83478 1.99858 1.93509 1.96008 1.88937 2.27269 2.12063 1.97591 2.22028 2.08697 1.94253 1.92100 1.92100 1.89043 1.89492 1.89290 2.07192 2.09370 2.11749 2.14096 2.06748 2.07471 2.10040 2.09476 2.08803 2.11149 2.04913 2.12256 2.14181 1.92956 2.21172 1.91449 1.91058 1.93405 1.90289 1.92681 1.87435 -0.23018 1.91259 -2.27810 0.10803 -3.02558 -2.84436 1.47984 -0.70847 -0.00107 -3.12880 3.11815 -0.01429 -0.02456 3.12619 -1.79633 2.42271 0.18283 0.25744 -1.80671 2.23660 2.42571 0.36156 -1.87832 1.78765 -1.32007 -0.20141 2.97405 -2.37129 0.80417 -1.14091 0.95516 3.04058 0.90396 3.00003 -1.19773 3.13117 -1.05594 1.02948 0.06375 -3.08515 -3.10818 0.02611 3.08928 -0.03929 -0.01459 3.14004 -0.01891 3.11349 3.13111 -0.01968 -0.00292 3.14072 3.12546 -0.01409 3.13541 -0.00001 0.00262 -3.13280 0.00885 -3.13918 -3.13477 0.00038 -2.90858 1.28738 -0.77673 0.24756 -1.83967 2.37941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.003216 0.000607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.502190e-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 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 14 14 15 16 17 17 17 8 10 7 16 16 6 6 13 8 9 18 11 19 10 12 13 20 21 22 14 23 15 15 24 25 17 26 27 28 1.5261 1.3855 1.5102 1.4039 1.2522 1.2967 1.2903 1.4718 1.5464 1.5119 1.1026 1.5291 1.1014 1.4222 1.4024 1.4175 1.1043 1.1022 1.1054 1.4205 1.0941 1.4195 1.4068 1.0938 1.0936 1.511 1.0995 1.105 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 4 4 5 2 2 2 8 8 9 1 1 1 7 7 11 7 7 10 1 1 9 8 8 8 20 20 21 9 9 14 6 6 10 12 12 15 13 13 14 2 2 3 16 16 16 26 26 27 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 10 16 5 13 13 8 9 18 9 18 18 7 11 19 11 19 19 10 12 12 9 13 13 20 21 22 21 22 22 14 23 23 10 15 15 15 24 24 14 25 25 3 17 17 26 27 28 27 28 28 107.0537 115.8442 123.9009 117.6667 118.4324 106.3238 111.5475 107.3826 103.5691 113.983 113.8442 105.6825 107.6222 105.1242 114.5122 110.8712 112.3037 108.2533 130.2157 121.5029 113.2113 127.2125 119.5747 111.2984 110.0655 110.0642 108.3143 108.5709 108.4554 118.7121 119.9621 121.3215 122.6682 118.458 118.8718 120.3439 120.0209 119.6351 120.9793 117.4061 121.6136 122.7186 110.5476 126.7284 109.6837 109.4733 110.816 109.023 110.4006 107.3945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 16 16 16 7 7 4 4 5 5 2 2 2 9 9 9 18 18 18 2 2 8 8 18 18 1 1 1 7 7 7 19 19 19 7 7 12 12 7 7 10 10 1 1 9 9 9 9 23 23 6 6 10 10 12 12 24 24 2 2 2 3 3 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 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 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 8 8 8 10 10 7 7 7 16 16 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 7 11 19 9 13 8 9 18 3 17 10 15 10 15 1 11 19 1 11 19 1 11 19 10 12 10 12 10 12 20 21 22 20 21 22 20 21 22 1 13 1 13 14 23 14 23 6 15 6 15 15 24 15 24 14 25 14 25 13 25 13 25 26 27 28 26 27 -13.1863 109.5878 -130.522 6.185 -173.3587 -162.8841 84.8759 -40.507 -0.0839 -179.2923 178.6587 -0.8184 -1.4032 179.1198 -102.9184 138.8126 10.4775 14.7514 -103.5176 128.1472 138.982 20.713 -107.6221 102.4201 -75.6368 -11.5439 170.3992 -135.8649 46.0782 -65.3787 54.7178 174.2037 51.786 171.8825 -68.6316 179.3949 -60.5086 58.9773 3.6582 -176.7597 -178.082 1.5001 176.9951 -2.2602 -0.8405 179.9042 -1.0858 178.3892 179.3963 -1.1286 -0.1646 179.9508 179.0801 -0.8044 179.6465 0.0006 0.1491 -179.4967 0.5075 -179.8617 -179.6075 0.0233 -166.7083 73.7096 -44.5627 14.1228 -105.4594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.12139999999988 AuxInfo=1/0/N:11,17,14,12,15,8,16,9,13,7,10,6,3,4,5,1,2/E:(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,13.1,14.1,15.1/rA:28OOO1O1O1NCCC3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;s2;s1s7;s7;s1s9;s8;s9;s6s10;s12;s13s14;s2s3;s16;s7;s8;s11;s11;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.308154 0.000000 5.105266 2.326968 0.000000 4.341084 6.803012 7.990149 0.000000 2.736618 5.759087 7.439851 2.283125 0.000000 3.052632 5.684497 7.050764 1.296665 1.290375 0.000000 2.449407 1.510920 2.751074 6.050862 5.017474 4.905970 0.000000 1.525794 2.447469 4.222516 5.794047 4.250901 4.526441 1.546747 0.000000 2.344382 2.499722 3.305116 4.823755 4.271227 3.823470 1.511585 2.403698 0.000000 1.385499 3.310626 4.645309 3.679964 2.851883 2.535167 2.378197 2.343085 1.422151 0.000000 2.465549 3.719903 5.069377 6.441268 4.832041 5.210372 2.587416 1.529035 3.395060 3.308543 0.000000 3.659385 3.344833 3.267612 5.033339 5.094763 4.325881 2.643287 3.783923 1.402337 2.464494 4.648231 0.000000 2.510765 4.548542 5.663358 2.370590 2.374745 1.471716 3.721801 3.730360 2.453854 1.417498 4.554654 2.854976 0.000000 4.205336 4.571609 4.600524 4.158901 4.831904 3.787277 3.888837 4.760480 2.428588 2.828273 5.593256 1.420406 2.459603 0.000000 3.762080 5.051991 5.626880 2.752206 3.648103 2.484378 4.296971 4.734728 2.804866 2.442877 5.551830 2.452653 1.419521 1.406781 0.000000 4.608146 1.402254 1.248684 7.747080 6.974224 6.732259 2.468445 3.727248 3.237485 4.358261 4.817021 3.568738 5.461445 4.855388 5.651329 0.000000 5.639374 2.401478 2.465782 8.700188 7.882070 7.709032 3.799934 4.809070 4.552190 5.504566 5.985638 4.859198 6.541705 6.012723 6.747430 1.511111 0.000000 3.344768 2.119501 2.451837 6.864451 5.909937 5.759644 1.102806 2.235010 2.201418 3.249190 2.689753 2.977255 4.525959 4.326913 4.940778 2.579093 4.012279 0.000000 2.102129 2.409657 4.517656 6.376522 4.648777 5.092185 2.194739 1.101451 3.213753 3.102486 2.197239 4.573077 4.437013 5.559928 5.499835 3.755240 4.532466 2.901258 0.000000 2.766855 4.192487 5.157357 6.167747 4.848554 5.035752 2.804061 2.187284 3.247891 3.229358 1.104321 4.304773 4.310662 5.152195 5.152388 5.147170 6.471462 2.720433 3.115495 0.000000 2.656045 4.540160 6.104736 6.439761 4.589745 5.212780 3.526400 2.170054 4.190923 3.760597 1.102198 5.491445 4.861333 6.285775 6.021376 5.745313 6.810181 3.769427 2.545625 1.788629 0.000000 3.437225 3.834122 4.966811 7.516430 5.911249 6.282191 2.915858 2.172462 4.039496 4.229464 1.105386 5.214176 5.541724 6.316292 6.448923 4.754964 5.853645 2.693746 2.535916 1.794183 1.791091 0.000000 4.511036 3.426250 2.590510 6.103186 6.166775 5.420010 2.931276 4.322983 2.166846 3.451577 5.115245 1.094174 3.949023 2.198116 3.450712 3.222077 4.517679 2.942189 5.055348 4.773217 6.072466 5.481368 0.000000 5.298570 5.396684 5.040945 4.790721 5.784390 4.651176 4.809528 5.799136 3.422843 3.921986 6.592607 2.183685 3.445591 1.093777 2.167279 5.454822 6.546593 5.122240 6.594629 6.088819 7.322356 7.262417 2.536886 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13246 0.85915 0.95999 0.91699 1.05011 1.08048 1.26166 0.24798 0.26899 0.42717 1.13247 0.85918 0.95717 0.90066 1.10448 1.15600 1.13795 0.30562 0.34923 0.36065 1.13252 0.85917 0.97382 0.86395 1.17791 1.10047 1.10339 0.41858 0.32834 0.29415 1.13276 0.85884 0.98977 0.93066 0.96638 1.25830 1.06233 0.24550 0.39632 0.38001 1.13278 0.85879 0.99416 0.92903 1.35349 0.87862 1.04845 0.43419 0.18661 0.36948 1.15966 0.83048 0.89369 0.64464 0.97785 0.96308 0.97027 0.14433 0.09340 0.30634 1.17443 0.81391 0.74083 0.65023 0.85914 0.89850 0.80283 0.07970 0.07056 0.11753 1.17451 0.81391 0.74981 0.60075 0.69555 0.91033 0.92407 0.05781 0.07374 0.11375 1.17430 0.81395 0.75189 0.38684 0.86865 0.92628 0.83103 -0.17503 -0.07890 0.21901 1.17441 0.81376 0.77530 0.32618 0.94792 0.79412 0.80584 -0.01440 0.08522 0.17834 1.17422 0.81434 0.72710 0.68784 0.93268 0.92603 0.86484 0.21386 0.21913 0.13161 1.17442 0.81399 0.75726 0.57832 0.94004 0.92450 0.73719 0.13507 0.11145 0.21094 1.17430 0.81393 0.75783 0.38072 0.82598 0.89669 0.87624 -0.06846 -0.14165 0.21724 1.17437 0.81415 0.75147 0.53683 0.89531 0.94248 0.78023 -0.05762 0.14347 0.23301 1.17440 0.81400 0.75743 0.57438 0.96161 0.89724 0.74667 0.14015 0.07939 0.20850 1.17470 0.81403 0.81609 0.22043 0.78010 0.76956 0.87347 0.09444 0.09867 0.04383 1.17416 0.81434 0.72755 0.71809 0.91246 0.95422 0.88212 0.19162 0.22030 0.16001 0.50790 0.20438 0.51195 0.21428 0.50811 0.25957 0.50696 0.23620 0.50663 0.27075 0.50970 0.20160 0.51358 0.24417 0.50542 0.20386 0.50334 0.24625 0.50508 0.23862 0.50135 0.24747 5.9825 -1.4948 -1.1353 6.2700 -110.7766 -96.3483 -93.9585 15.4742 9.4567 -6.9781 -10.4154 4.0128 6.4026 15.4742 9.4567 -6.9781 126.2524 7.9267 12.9748 -1.0402 -6.8920 14.8468 14.1232 12.4450 -3.8977 -11.0588 -3927.5464 -1278.1834 -540.4480 289.7494 191.3616 268.0284 80.3185 -20.9846 87.0787 -888.0397 -664.0835 -313.2836 -42.6551 17.2161 40.4479 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 0 226.12139999999988 AuxInfo=1/0/N:11,17,14,12,15,8,16,9,13,7,10,6,3,4,5,1,2/E:(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,13.1,14.1,15.1/rA:28OOO1O1O1NCCC3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;s2;s1s7;s7;s1s9;s8;s9;s6s10;s12;s13s14;s2s3;s16;s7;s8;s11;s11;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.300327 0.000000 5.105609 2.332247 0.000000 4.341284 6.795605 7.984446 0.000000 2.736945 5.750105 7.436576 2.283151 0.000000 3.052844 5.676816 7.046368 1.296670 1.290347 0.000000 2.448757 1.510174 2.756046 6.050782 5.017217 4.905866 0.000000 1.526117 2.446410 4.228555 5.793863 4.251315 4.526406 1.546448 0.000000 2.344240 2.498704 3.304988 4.823859 4.271403 3.823644 1.511879 2.402992 0.000000 1.385451 3.305083 4.643825 3.679961 2.851967 2.535220 2.378145 2.342789 1.422246 0.000000 2.465777 3.722710 5.079810 6.434995 4.830149 5.205209 2.586837 1.529085 3.388295 3.303046 0.000000 3.659272 3.347591 3.265842 5.033365 5.094909 4.326018 2.643951 3.782958 1.402402 2.464549 4.638639 0.000000 2.510770 4.542767 5.659386 2.370583 2.374754 1.471760 3.721788 3.729934 2.453965 1.417452 4.547534 2.855072 0.000000 4.205235 4.572167 4.596173 4.158784 4.831927 3.787295 3.889380 4.759509 2.428694 2.828253 5.582556 1.420487 2.459620 0.000000 3.762011 5.048863 5.621707 2.752113 3.648086 2.484382 4.297187 4.733948 2.804940 2.442802 5.542217 2.452707 1.419515 1.406758 0.000000 4.599303 1.403886 1.252223 7.727166 6.958019 6.714305 2.469806 3.731007 3.228793 4.345871 4.829124 3.559413 5.444784 4.841280 5.633985 0.000000 5.608179 2.396489 2.472714 8.623801 7.822877 7.641467 3.796871 4.812926 4.516441 5.458159 6.012439 4.814750 6.478298 5.950791 6.677497 1.511018 0.000000 3.346888 2.119261 2.459715 6.867513 5.913092 5.762673 1.102602 2.234585 2.202109 3.251373 2.690772 2.977053 4.528407 4.327705 4.942606 2.586906 4.030698 0.000000 2.102170 2.410689 4.524203 6.379435 4.650285 5.094782 2.195014 1.101361 3.216791 3.105199 2.197581 4.577066 4.440224 5.564326 5.503851 3.761696 4.544906 2.898167 0.000000 2.765858 4.194437 5.168108 6.156071 4.843458 5.025823 2.803843 2.187314 3.237184 3.219789 1.104331 4.289400 4.298007 5.134473 5.135931 5.157498 6.491186 2.725942 3.115710 0.000000 2.657296 4.541608 6.114322 6.434617 4.589101 5.208756 3.525975 2.170111 4.185767 3.756495 1.102187 5.483483 4.855524 6.276581 6.013148 5.755590 6.833340 3.770231 2.545213 1.788661 0.000000 3.437584 3.840952 4.979868 7.510364 5.909953 6.277453 2.914669 2.172482 4.032345 4.224371 1.105373 5.203577 5.534894 6.304797 6.439068 4.775138 5.905475 2.690950 2.537211 1.794136 1.791098 0.000000 4.511177 3.433628 2.591413 6.103083 6.167003 5.420125 2.932595 4.322359 2.167156 3.451811 5.105894 1.094146 3.949102 2.197915 3.450576 3.219436 4.487762 2.940822 5.059774 4.758540 6.064545 5.470412 0.000000 5.298463 5.398863 5.036169 4.790538 5.784380 4.651157 4.810191 5.798064 3.422958 3.921967 6.580913 2.183764 3.445597 1.093782 2.167257 5.441489 6.483098 5.122607 6.599347 6.069710 7.312047 7.249533 2.536568 0.000000 4.652582 6.102935 6.637469 2.361149 3.927733 2.644010 5.386621 5.748561 3.898211 3.419260 6.507389 3.454062 2.154067 2.188079 1.093576 6.662005 7.638771 6.028534 6.494981 6.061438 6.891233 7.445368 4.371519 2.520918 0.000000 6.597298 3.329436 2.642322 9.531310 8.839116 8.589566 4.600098 5.731487 5.299292 6.369487 6.821507 5.402282 7.360018 6.546341 7.421893 2.147387 1.099502 4.628522 5.520920 7.235077 7.702720 6.611505 4.874999 6.943178 8.366621 0.000000 5.646844 2.769869 3.091562 8.209233 7.563405 7.318738 4.163888 5.132584 4.576993 5.380709 6.483317 4.775651 6.221479 5.712140 6.354672 2.148832 1.105015 4.612001 4.863301 6.941255 7.241366 6.541831 4.569105 6.203818 7.230666 1.794991 0.000000 5.638838 2.568581 3.254728 8.980370 7.921397 7.917948 4.033367 4.742543 4.981316 5.754723 5.901341 5.530109 6.873298 6.690495 7.271928 2.163648 1.102096 4.309509 4.241708 6.544906 6.616864 5.708576 5.321607 7.329338 8.252426 1.807848 1.778712 0.000000 0.7908293 0.3026157 0.2536832 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 7021 LenP2D= 23384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.84D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -855.070537357032 -855.075353951787 -0.004816594755 -852.405626637942 2.669727313845 -855.161221650832 -2.755595012891 -855.087084962449 0.074136688383 -855.456964839787 -0.369879877338 -855.476909136051 -0.019944296264 -855.515122620320 -0.038213484269 -855.519594830567 -0.004472210247 -855.520068441393 -0.000473610825 -855.520100929537 -0.000032488145 -855.520115706855 -0.000014777318 -855.520204488970 -0.000088782114 -855.520199894253 0.000004594716 -855.520205401630 -0.000005507377 -855.520205235756 0.000000165875 -855.520205544522 -0.000000308766 -855.520205692287 -0.000000147765 -855.520205698320 -0.000000006034 -855.520205698584 -0.000000000264 -855.520205698610 -0.000000000025 -855.520205698603 0.000000000006 -855.520205699 22 8.517531111797e+02 -4.413254664423e+03 1.499911690220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.35368152e+00 -5.88094774e-01 -4.46673331e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000008726 -0.000032816 0.000036678 -0.000545654 0.000922549 0.000227776 0.000245710 -0.003747111 -0.003959046 -0.000006215 -0.000007389 0.000006392 -0.000002244 -0.000003084 -0.000000667 0.000006949 -0.000000815 0.000001899 0.000053133 0.000045677 0.000090399 0.000019414 0.000001179 -0.000002642 0.000001509 -0.000003545 -0.000024103 -0.000001430 0.000012016 -0.000002714 -0.000027280 -0.000009732 -0.000005977 -0.000010623 0.000010631 -0.000008235 -0.000000846 -0.000006315 0.000000617 -0.000014033 -0.000003402 0.000006124 0.000010080 -0.000008787 -0.000003345 0.000172849 0.002625224 0.003308157 0.000084978 0.000178578 0.000315930 0.000011672 0.000018192 -0.000002979 0.000000152 0.000007201 -0.000026190 -0.000014781 0.000004271 -0.000000672 0.000006088 0.000008092 -0.000000456 -0.000002840 -0.000009397 -0.000005409 -0.000012928 -0.000008015 -0.000002255 -0.000002243 -0.000002759 0.000001109 0.000001639 -0.000004073 0.000003117 0.000013546 0.000013804 -0.000019100 0.000036333 -0.000033942 0.000039840 -0.000031663 0.000033768 0.000025754 0.003959046 0.000763830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -855.519832133429 -855.520300676323 -0.000468542894 -855.520358061209 -0.000057384886 -855.520344965993 0.000013095216 -855.520358666096 -0.000013700102 -855.520359241031 -0.000000574935 -855.520359470624 -0.000000229593 -855.520359515222 -0.000000044598 -855.520359519163 -0.000000003941 -855.520359519287 -0.000000000124 -855.520359519349 -0.000000000062 -855.520359519318 0.000000000031 -855.520359519 12 8.517375710769e+02 -4.414396855398e+03 1.500485344438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.825640 -18.822750 -18.791358 -18.789752 -18.781069 -14.205084 -10.050964 -10.003347 -9.996486 -9.989739 -9.979974 -9.945069 -9.941622 -9.941387 -9.932603 -9.923744 -9.915636 -1.100798 -1.027530 -1.006985 -0.949168 -0.944051 -0.818522 -0.772509 -0.735618 -0.719479 -0.700491 -0.651554 -0.646710 -0.583204 -0.574056 -0.555472 -0.528584 -0.489798 -0.475985 -0.467983 -0.463109 -0.456958 -0.453002 -0.436359 -0.432620 -0.421750 -0.419800 -0.401422 -0.393871 -0.379830 -0.373963 -0.369986 -0.359487 -0.355723 -0.347161 -0.338435 -0.335009 -0.317032 -0.308762 -0.279490 -0.263119 -0.257404 -0.247887 -0.247179 -0.227295 -0.224930 -0.130861 -0.072240 -0.064583 -0.048677 0.015096 0.038094 0.048326 0.077483 0.081411 0.094744 0.097441 0.103311 0.112307 0.120116 0.126671 0.132046 0.137662 0.141120 0.146990 0.152821 0.157463 0.164875 0.166324 0.175385 0.183387 0.193599 0.211810 0.218149 0.220776 0.227183 0.242982 0.249372 0.251377 0.258221 0.262330 0.271354 0.286971 0.290432 0.307538 0.312073 0.319161 0.330554 0.339556 0.343435 0.350272 0.356687 0.362837 0.372024 0.374188 0.384657 0.396621 0.408175 0.415028 0.440089 0.450422 0.454464 0.470000 0.481577 0.496090 0.507395 0.519652 0.539178 0.558980 0.563107 0.573076 0.587600 0.592904 0.609226 0.616802 0.635967 0.664864 0.678486 0.684487 0.701870 0.725186 0.734331 0.747675 0.762847 0.768950 0.817031 0.826351 0.864558 0.868939 0.875904 0.895383 0.923385 0.934267 0.947118 0.972712 0.980001 1.000940 1.010474 1.037306 1.053272 1.070523 1.073026 1.081056 1.100600 1.141450 1.152657 1.168440 1.203122 1.236920 1.272800 1.321579 1.355425 1.388468 1.427447 1.556949 1.637758 1.719263 1.747304 1.803585 22.251745 22.350679 22.480045 22.535886 22.555337 22.592100 22.599300 22.608354 22.655818 22.661659 22.751708 31.350769 41.457377 41.495550 41.509823 41.537386 41.569522 29.115496 29.115677 29.116668 29.116953 29.116993 22.046951 15.958167 15.953476 15.957639 15.958334 15.953658 15.952420 15.954694 15.954357 15.955496 15.954763 15.956016 2.487836 2.453503 2.462207 2.816920 2.818129 1.645511 1.730166 1.783814 1.640740 1.592127 1.563884 1.981220 1.689059 1.512764 1.795668 1.771219 1.907931 1.897105 1.408550 1.651237 1.705902 1.527174 1.937577 1.348101 2.070788 1.617852 1.500705 1.436171 1.213285 1.435258 1.281080 1.399310 1.487463 1.480889 1.549273 2.049715 2.148762 1.476735 2.309905 1.576810 2.331814 2.393893 2.402700 2.603988 1.836286 2.434539 1.891248 2.149048 1.803734 2.256817 2.172536 2.284343 1.694504 1.647604 1.889068 1.552304 1.844956 1.452493 1.127380 1.509128 1.686593 1.660608 1.280262 1.629628 1.342565 1.409262 1.814442 1.537200 2.083943 2.413987 1.649201 1.754516 1.512026 1.620786 1.273122 1.330462 1.472704 1.322324 1.763874 1.616409 1.620589 1.398191 1.660330 1.962747 1.876755 1.884702 1.746988 1.929236 1.852570 2.323888 2.304189 1.615657 1.887999 1.854390 2.049890 2.579196 2.054743 2.229949 1.967530 1.823473 2.425302 2.022448 1.942774 2.405099 2.313065 1.832377 2.562489 2.155835 2.417307 2.143737 2.930727 2.335933 2.105117 2.609307 2.154606 2.459076 2.644533 2.562278 2.302709 2.492465 2.525726 2.278250 2.484299 2.624265 2.464360 2.851512 2.761438 2.675902 2.978650 2.816412 2.709102 2.877287 2.873423 2.833877 2.898781 2.916858 2.874465 2.647345 2.732258 2.672671 2.765015 2.679098 2.898689 2.777220 3.014496 2.653703 2.997366 2.717567 2.734355 3.037198 3.341558 3.754088 3.030083 4.895565 5.175211 5.180423 5.341806 5.420066 57.410623 57.405207 57.413785 57.409500 57.411029 57.388542 57.400280 57.380647 57.391489 57.398096 57.383351 80.066408 105.851635 105.845878 105.846100 105.840902 105.838709 8.517375710769D+02 PT4734.700S 2018-04-27T19:49:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O N C C C C C C C C C C C H H H H H H H H H H H -0.204988 -0.263419 -0.252311 -0.220864 -0.185610 0.016262 -0.207670 -0.114231 0.281981 0.113307 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13246 0.85915 0.96002 0.91704 1.05115 1.08228 1.25868 0.24869 0.27038 0.42480 1.13246 0.85920 0.95553 0.90427 1.10799 1.15375 1.13844 0.30877 0.34386 0.35602 1.13253 0.85916 0.97448 0.86589 1.17244 1.10024 1.10509 0.41539 0.33083 0.29883 1.13276 0.85884 0.98978 0.93067 0.96335 1.26287 1.06077 0.24439 0.39855 0.37883 1.13278 0.85879 0.99418 0.92904 1.35001 0.87967 1.05085 0.43290 0.18693 0.37030 1.15966 0.83048 0.89368 0.64463 0.97730 0.96358 0.97032 0.14424 0.09406 0.30572 1.17443 0.81392 0.74105 0.64707 0.85636 0.89960 0.80465 0.07396 0.07341 0.11704 1.17451 0.81391 0.74985 0.60116 0.69934 0.91096 0.91962 0.06096 0.07614 0.10968 1.17430 0.81395 0.75191 0.38752 0.86854 0.92643 0.83084 -0.17031 -0.08207 0.21880 1.17441 0.81377 0.77532 0.32509 0.94615 0.79493 0.80679 -0.01560 0.08671 0.17753 1.17422 0.81434 0.72708 0.68775 0.93276 0.92750 0.86334 0.21353 0.22109 0.12974 1.17442 0.81399 0.75714 0.57921 0.93814 0.92542 0.73820 0.13546 0.11362 0.21090 1.17430 0.81393 0.75780 0.38109 0.82766 0.89523 0.87602 -0.06720 -0.14111 0.21583 1.17437 0.81415 0.75145 0.53688 0.89469 0.94269 0.78064 -0.05511 0.14259 0.23145 1.17440 0.81400 0.75742 0.57436 0.96031 0.89738 0.74785 0.14117 0.07841 0.20840 1.17470 0.81403 0.81591 0.22310 0.77412 0.76946 0.87602 0.09903 0.09573 0.04610 1.17416 0.81433 0.72701 0.71938 0.91538 0.95416 0.87891 0.19266 0.21622 0.15958 0.50802 0.20380 0.51197 0.21460 0.50809 0.25957 0.50697 0.23624 0.50661 0.27046 0.50974 0.20130 0.51357 0.24404 0.50541 0.20379 0.50454 0.24646 0.50123 0.24305 0.50340 0.24590 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 O O O O O N C C C C C C C C C C C H H H H H H H H H H H -0.204650 -0.260301 -0.254881 -0.220801 -0.185456 0.016317 -0.201477 -0.116122 0.280094 0.114896 -0.691335 -0.386489 0.266445 -0.213802 -0.353708 0.311806 -0.751796 0.288181 0.273438 0.232335 0.256794 0.222932 0.288962 0.242393 0.290797 0.249004 0.255720 0.250702 0.00000 2.26535338e+00 -6.23885177e-01 -4.32128136e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7580 -1.5858 -1.0984 6.0725 -111.5717 -96.7963 -93.4283 15.7012 9.5693 -7.3772 -10.9729 3.8024 7.1705 15.7012 9.5693 -7.3772 111.3916 6.6563 13.1624 -1.5300 -8.1828 13.6957 14.4272 10.9309 -4.2389 -10.3177 -3916.8051 -1290.6997 -556.8371 298.1693 204.5974 287.3392 88.9181 -4.6174 89.1133 -875.6481 -659.4235 -316.8371 -38.2933 19.9207 45.4250 0 -855.5203595 4.727E-9 1.223E-5 -8.1581188,2.8270208,5.3310981,11.6734952,7.1145512,-5.4848018 C01[X(C11H11N1O5)] 2.2653534 -0.6238852 -0.4321281 @ -0.000001017 -0.000003824 0.000000517 0.000020738 -0.000015509 -0.000023727 -0.000008185 -0.000013352 -0.000008045 0.000000384 -0.000002757 0.000003983 -0.000000066 -0.000001410 0.000004811 -0.000000214 -0.000002129 -0.000005139 -0.000018946 0.000001322 -0.000007432 -0.000001894 0.000009946 0.000004949 0.000010283 -0.000001998 0.000002466 -0.000002302 0.000000706 -0.000000319 -0.000001340 -0.000002433 0.000003876 0.000001843 0.000002779 0.000002208 -0.000000208 -0.000001825 0.000003253 0.000001691 -0.000002144 -0.000001937 0.000000945 0.000000593 0.000000721 -0.000002088 0.000054056 0.000047761 0.000026325 -0.000025626 -0.000048341 0.000002839 -0.000004597 0.000010412 -0.000000871 -0.000001076 -0.000000655 -0.000003430 0.000001171 -0.000001501 -0.000001560 0.000000482 -0.000000099 -0.000003265 0.000000777 -0.000002541 0.000004916 0.000000593 0.000002922 0.000001450 -0.000001312 0.000001490 0.000001483 -0.000002518 0.000001997 0.000006738 0.000005094 -0.000002511 -0.000019365 0.000015208 0.000007726 -0.000014881 -0.000010218 0.000003158 226.12139999999988 AuxInfo=1/0/N:11,17,14,12,15,8,16,9,13,7,10,6,3,4,5,1,2/E:(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,13.1,14.1,15.1/rA:28OOO1O1O1NCCC3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;s2;s1s7;s7;s1s9;s8;s9;s6s10;s12;s13s14;s2s3;s16;s7;s8;s11;s11;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000279853 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H11NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.12139999999988 0 1 AuxInfo=1/0/N:11,17,14,12,15,8,16,9,13,7,10,6,3,4,5,1,2/E:(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,13.1,14.1,15.1/rA:28OOO1O1O1NCCC3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;s2;s1s7;s7;s1s9;s8;s9;s6s10;s12;s13s14;s2s3;s16;s7;s8;s11;s11;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1641.inp" -scrdir="/scratch/" chk=000279853-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 000279853 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000178 0.000044 0.051590 0.013663 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.109540e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1206.6535384507 192 452 192 62 62 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 28 28 28 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 0 226.12139999999988 AuxInfo=1/0/N:11,17,14,12,15,8,16,9,13,7,10,6,3,4,5,1,2/E:(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,13.1,14.1,15.1/rA:28OOO1O1O1NCCC3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;s2;s1s7;s7;s1s9;s8;s9;s6s10;s12;s13s14;s2s3;s16;s7;s8;s11;s11;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.300328 0.000000 5.105610 2.332247 0.000000 4.341285 6.795605 7.984447 0.000000 2.736945 5.750106 7.436576 2.283151 0.000000 3.052843 5.676815 7.046368 1.296671 1.290347 0.000000 2.448757 1.510174 2.756046 6.050782 5.017217 4.905865 0.000000 1.526117 2.446410 4.228555 5.793864 4.251315 4.526405 1.546447 0.000000 2.344241 2.498704 3.304989 4.823859 4.271403 3.823643 1.511880 2.402992 0.000000 1.385452 3.305083 4.643826 3.679961 2.851967 2.535219 2.378145 2.342788 1.422247 0.000000 2.465777 3.722711 5.079810 6.434996 4.830149 5.205208 2.586837 1.529086 3.388296 3.303045 0.000000 3.659273 3.347592 3.265843 5.033366 5.094910 4.326018 2.643952 3.782958 1.402402 2.464550 4.638639 0.000000 2.510770 4.542767 5.659386 2.370583 2.374755 1.471760 3.721788 3.729934 2.453964 1.417451 4.547534 2.855072 0.000000 4.205235 4.572167 4.596173 4.158784 4.831927 3.787296 3.889379 4.759508 2.428693 2.828253 5.582556 1.420487 2.459619 0.000000 3.762011 5.048863 5.621707 2.752114 3.648086 2.484382 4.297186 4.733947 2.804939 2.442801 5.542216 2.452707 1.419515 1.406758 0.000000 4.599303 1.403886 1.252223 7.727166 6.958019 6.714305 2.469806 3.731006 3.228794 4.345872 4.829125 3.559413 5.444784 4.841280 5.633985 0.000000 5.608180 2.396490 2.472715 8.623802 7.822878 7.641467 3.796871 4.812926 4.516442 5.458160 6.012440 4.814750 6.478298 5.950791 6.677497 1.511019 0.000000 3.346889 2.119261 2.459715 6.867513 5.913093 5.762673 1.102602 2.234586 2.202109 3.251374 2.690773 2.977053 4.528407 4.327705 4.942606 2.586906 4.030698 0.000000 2.102170 2.410689 4.524203 6.379436 4.650285 5.094781 2.195014 1.101361 3.216791 3.105199 2.197581 4.577066 4.440224 5.564325 5.503850 3.761696 4.544907 2.898167 0.000000 2.765858 4.194437 5.168108 6.156071 4.843458 5.025823 2.803843 2.187315 3.237184 3.219789 1.104331 4.289400 4.298007 5.134472 5.135931 5.157499 6.491186 2.725943 3.115710 0.000000 2.657296 4.541607 6.114322 6.434618 4.589102 5.208755 3.525975 2.170111 4.185767 3.756494 1.102187 5.483483 4.855523 6.276580 6.013147 5.755590 6.833340 3.770231 2.545212 1.788662 0.000000 3.437584 3.840951 4.979868 7.510365 5.909953 6.277453 2.914669 2.172483 4.032346 4.224372 1.105374 5.203577 5.534894 6.304797 6.439068 4.775139 5.905476 2.690950 2.537211 1.794137 1.791098 0.000000 4.511177 3.433628 2.591413 6.103083 6.167003 5.420124 2.932595 4.322359 2.167155 3.451811 5.105894 1.094146 3.949102 2.197914 3.450576 3.219436 4.487762 2.940822 5.059774 4.758540 6.064545 5.470412 0.000000 5.298463 5.398863 5.036169 4.790538 5.784380 4.651157 4.810191 5.798063 3.422957 3.921967 6.580913 2.183764 3.445596 1.093781 2.167257 5.441489 6.483098 5.122607 6.599347 6.069710 7.312047 7.249533 2.536568 0.000000 4.652582 6.102934 6.637469 2.361149 3.927733 2.644011 5.386620 5.748561 3.898210 3.419259 6.507389 3.454062 2.154067 2.188079 1.093576 6.662005 7.638771 6.028534 6.494980 6.061437 6.891233 7.445368 4.371518 2.520917 0.000000 6.597299 3.329436 2.642321 9.531311 8.839116 8.589566 4.600098 5.731487 5.299292 6.369487 6.821508 5.402282 7.360018 6.546341 7.421893 2.147387 1.099502 4.628521 5.520920 7.235077 7.702720 6.611504 4.874999 6.943178 8.366620 0.000000 5.646845 2.769869 3.091562 8.209234 7.563406 7.318738 4.163889 5.132584 4.576993 5.380710 6.483318 4.775652 6.221480 5.712140 6.354672 2.148832 1.105015 4.612002 4.863301 6.941255 7.241366 6.541831 4.569105 6.203818 7.230666 1.794991 0.000000 5.638838 2.568581 3.254727 8.980370 7.921397 7.917947 4.033366 4.742543 4.981316 5.754723 5.901342 5.530109 6.873297 6.690494 7.271928 2.163647 1.102096 4.309508 4.241708 6.544906 6.616864 5.708576 5.321606 7.329337 8.252425 1.807848 1.778711 0.000000 C11H11NO5 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 0 226.12139999999988 AuxInfo=1/0/N:11,17,14,12,15,8,16,9,13,7,10,6,3,4,5,1,2/E:(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,13.1,14.1,15.1/rA:28OOO1O1O1NCCC3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;s2;s1s7;s7;s1s9;s8;s9;s6s10;s12;s13s14;s2s3;s16;s7;s8;s11;s11;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7908292 0.3026156 0.2536831 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= 7750 NPrTT= 40293 LenC2= 7021 LenP2D= 23384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.84D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -855.070907336226 -855.075099765702 -0.004192429476 -852.405064057759 2.670035707943 -855.161272984445 -2.756208926686 -855.083160167572 0.078112816874 -855.458685761969 -0.375525594397 -855.478074662944 -0.019388900975 -855.515666945072 -0.037592282129 -855.519827982673 -0.004161037601 -855.520280261818 -0.000452279144 -855.520310981387 -0.000030719569 -855.520325085756 -0.000014104369 -855.520353105590 -0.000028019835 -855.520346805873 0.000006299717 -855.520353971172 -0.000007165299 -855.520353993848 -0.000000022676 -855.520353955112 0.000000038736 -855.520354290214 -0.000000335102 -855.520354304469 -0.000000014255 -855.520354304747 -0.000000000278 -855.520354304730 0.000000000017 -855.520354304741 -0.000000000011 -855.520354305 22 8.517375273732e+02 -4.414396584674e+03 1.500485164545e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255503. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.26D-15 1.15D-09 XBig12= 4.54D+02 1.33D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.26D-15 1.15D-09 XBig12= 2.58D+02 4.89D+00. 84 vectors produced by pass 2 Test12= 9.26D-15 1.15D-09 XBig12= 1.60D+00 9.89D-02. 84 vectors produced by pass 3 Test12= 9.26D-15 1.15D-09 XBig12= 1.45D-03 3.60D-03. 68 vectors produced by pass 4 Test12= 9.26D-15 1.15D-09 XBig12= 1.94D-07 4.67D-05. 11 vectors produced by pass 5 Test12= 9.26D-15 1.15D-09 XBig12= 2.16D-11 5.51D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.15D-09 XBig12= 4.08D-15 8.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 417 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.249 6.291 155.017 -10.648 14.004 96.744 350.900 28.884 354.632 -45.002 71.155 179.620 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1582.800S 2018-04-27T19:56:13.000+02:00 -18.82564 -18.82275 -18.79136 -18.78975 -18.78108 -14.20509 -10.05096 -10.00335 -9.99649 -9.98974 -9.97998 -9.94507 -9.94163 -9.94139 -9.93261 -9.92374 -9.91564 -1.10080 -1.02753 -1.00698 -0.94917 -0.94405 -0.81852 -0.77251 -0.73562 -0.71948 -0.70049 -0.65156 -0.64671 -0.58320 -0.57406 -0.55547 -0.52858 -0.48980 -0.47599 -0.46798 -0.46311 -0.45696 -0.45300 -0.43636 -0.43262 -0.42175 -0.41980 -0.40142 -0.39387 -0.37983 -0.37397 -0.36999 -0.35949 -0.35572 -0.34716 -0.33844 -0.33501 -0.31703 -0.30877 -0.27949 -0.26312 -0.25740 -0.24789 -0.24717 -0.22729 -0.22493 -0.13086 -0.07224 -0.06458 -0.04868 0.01510 0.03810 0.04832 0.07749 0.08141 0.09475 0.09745 0.10330 0.11231 0.12012 0.12667 0.13206 0.13765 0.14112 0.14701 0.15283 0.15747 0.16488 0.16632 0.17537 0.18338 0.19360 0.21180 0.21815 0.22076 0.22716 0.24297 0.24935 0.25139 0.25821 0.26233 0.27134 0.28695 0.29046 0.30755 0.31207 0.31918 0.33054 0.33957 0.34343 0.35026 0.35667 0.36284 0.37203 0.37418 0.38467 0.39664 0.40818 0.41504 0.44007 0.45039 0.45446 0.47002 0.48157 0.49607 0.50739 0.51963 0.53917 0.55899 0.56309 0.57308 0.58760 0.59290 0.60926 0.61681 0.63596 0.66488 0.67849 0.68448 0.70192 0.72520 0.73429 0.74765 0.76287 0.76890 0.81700 0.82636 0.86456 0.86894 0.87590 0.89538 0.92337 0.93428 0.94712 0.97269 0.98000 1.00093 1.01048 1.03732 1.05327 1.07052 1.07300 1.08105 1.10058 1.14147 1.15256 1.16840 1.20310 1.23693 1.27281 1.32162 1.35544 1.38850 1.42746 1.55695 1.63778 1.71930 1.74733 1.80361 22.25174 22.35068 22.48004 22.53588 22.55533 22.59210 22.59930 22.60835 22.65581 22.66165 22.75170 31.35077 41.45738 41.49555 41.50982 41.53739 41.56952 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 O O O O O N C C C C C C C C C C C H H H H H H H H H H H -0.204727 -0.260401 -0.254970 -0.220782 -0.185453 0.016348 -0.201586 -0.115897 0.279720 0.115152 -0.691435 -0.386292 0.266260 -0.213799 -0.353666 0.312100 -0.751807 0.288222 0.273379 0.232341 0.256798 0.222948 0.288912 0.242413 0.290800 0.249010 0.255717 0.250696 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 O O O O O N C C C C C C C C C C C -0.204727 -0.260401 -0.254970 -0.220782 -0.185453 0.016348 0.086636 0.157482 0.279720 0.115152 0.020652 -0.097380 0.266260 0.028614 -0.062866 0.312100 0.003616 0.00000 2.33183832e+00 -1.14642040e-01 -5.07351424e-01 1.88248732e+02 6.29066419e+00 1.55017029e+02 -1.06478352e+01 1.40041632e+01 9.67444659e+01 -9.2854 -0.0006 -0.0004 -0.0003 0.5611 8.7752 33.4022 34.1348 41.2806 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 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 33.3855 34.1211 41.2745 66.4551 76.1436 87.0155 132.4361 168.5241 181.7022 223.0935 228.1819 263.6185 278.7396 315.2713 358.5973 368.8241 418.5287 470.1489 478.2684 528.4253 548.6624 565.9167 575.2156 615.8415 627.6575 694.6984 704.6167 731.8692 766.4029 785.9025 808.3753 834.9183 848.8675 883.1066 935.0396 960.9572 963.9712 992.0719 993.7951 1019.6188 1042.6797 1060.5273 1108.6497 1113.7648 1143.9456 1168.8936 1192.8727 1206.5173 1212.6711 1218.8260 1264.6907 1285.7914 1298.9801 1330.2605 1358.8867 1385.4129 1394.0948 1404.4898 1444.9479 1451.4276 1454.0330 1457.5065 1462.6826 1475.3220 1593.0045 1615.1037 1645.4489 2994.1178 3008.1691 3065.3374 3078.1851 3095.7317 3098.9127 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