Gaussian 09 GINC-KIMIK2125 CBGUSER 000066261 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.0788999999999 0 1 AuxInfo=1/0/N:18,14,15,16,17,13,10,11,12,4,7,5,8,6,9,1,2,3/E:(3,4,5)(7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:10.1,11.1,12.1,13.1,14.1,15.1/rA:29OOOO1O1O1O1O1O1NNNCCCCCCHHHHHHHHHHH/rB:;;;;;;;;s1s4s7;s2s5s8;s3s6s9;;s13;s1s13;s2s13;s3s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5549.inp" -scrdir="/scratch/" chk=000066261.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066261 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 16 16 16 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 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 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 1 1 2 2 3 3 4 5 6 7 8 9 13 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 10 15 11 16 12 17 10 11 12 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4225 1.4217 1.4225 1.4216 1.4222 1.4222 1.2316 1.2317 1.2317 1.2331 1.2331 1.2331 1.5583 1.5493 1.5498 1.5539 1.5239 1.0978 1.0978 1.0986 1.0974 1.0989 1.0974 1.0985 1.0983 1.0933 1.0954 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 1 1 4 2 2 5 3 3 6 14 14 14 15 15 16 13 13 13 18 18 19 1 1 1 13 13 21 2 2 2 13 13 23 3 3 3 13 13 25 14 14 14 27 27 28 1 2 3 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 17 4 7 7 5 8 8 6 9 9 15 16 17 16 17 17 18 19 20 19 20 20 13 21 22 21 22 22 13 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 113.5452 113.5478 113.5317 112.8557 117.5927 129.5516 112.8569 117.6003 129.5428 112.8301 117.6189 129.5511 111.3146 112.003 106.489 107.4219 109.8156 109.8038 115.7307 109.6005 109.3514 107.936 107.8608 105.9016 111.0629 109.1929 110.1988 108.8546 109.4717 107.994 112.1766 109.0434 109.9407 108.6224 109.1232 107.8283 111.1874 109.5481 109.6138 108.9404 109.0999 108.3999 111.8375 109.5852 111.8552 107.2776 108.8357 107.2424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 10 16 16 11 11 11 17 17 12 12 12 7 8 9 15 15 15 16 16 16 17 17 17 14 14 14 16 16 16 17 17 17 14 14 14 15 15 15 17 17 17 14 14 14 15 15 15 16 16 16 13 13 13 19 19 19 20 20 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 5 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 15 15 15 11 11 16 16 16 12 12 17 17 17 10 11 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 7 13 21 22 5 8 13 23 24 6 9 13 25 26 1 2 3 18 19 20 18 19 20 18 19 20 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 27 28 29 27 28 29 27 28 29 -0.0069 -179.9754 -179.9953 59.9552 -58.5084 -0.0088 -179.9778 -179.9962 -59.6315 58.3884 -0.0004 -179.977 -179.9974 -59.5306 59.293 -179.9637 -179.9644 -179.9732 59.9977 -62.3116 -177.9897 -60.2873 177.4034 61.7253 179.6664 57.3571 -58.321 59.8871 -179.8626 -62.0245 -177.1608 -56.9105 60.9276 -57.7867 62.4636 -179.6983 -60.3672 179.0241 61.715 177.1059 56.4972 -60.8119 57.7243 -62.8844 179.8065 -179.8966 59.2786 -58.8849 -59.2597 179.9155 61.752 58.6453 -62.1795 179.657 60.6834 179.5117 -61.6928 -176.1278 -57.2996 61.496 -62.1197 56.7085 175.5041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7476 LenP2D= 24452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.31D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00230 0.00236 0.00401 0.00449 0.00809 0.00998 0.01001 0.01008 0.01398 0.01405 0.02895 0.02900 0.03002 0.03289 0.04519 0.04651 0.04832 0.05009 0.05216 0.05314 0.05507 0.05515 0.05564 0.05629 0.05717 0.05723 0.08787 0.10843 0.11084 0.11098 0.12514 0.13445 0.13466 0.13469 0.13753 0.14684 0.15282 0.16001 0.16019 0.16184 0.21981 0.22041 0.22884 0.23216 0.24568 0.25000 0.25000 0.25002 0.25004 0.25023 0.25504 0.26894 0.27404 0.27501 0.27863 0.28811 0.30850 0.33670 0.33829 0.33849 0.33870 0.33924 0.33931 0.33973 0.34130 0.34254 0.34438 0.34497 0.36320 0.42082 0.42128 0.42204 0.42216 0.43324 0.68853 0.89813 0.89827 0.90387 0.90404 0.91204 RFO step: Lambda=-2.59520972D-07. 1 2 3 0.00162937 0.00000163 0.00000000 0.00000114 0.00000005 0.00000005 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 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 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 2.88770 2.80519 2.88767 2.80525 2.88461 2.81148 2.39553 2.39552 2.39437 2.37066 2.37067 2.37181 2.95597 2.93545 2.93551 2.93221 2.91748 2.08935 2.08932 2.08659 2.08715 2.08659 2.08715 2.08483 2.08482 2.08799 2.08660 2.08796 1.95545 1.95555 1.96121 2.03468 1.95870 2.28979 2.03470 1.95869 2.28979 2.03412 1.95951 2.28956 1.95451 1.95435 1.86579 1.83564 1.92744 1.92731 2.01711 1.88344 1.88311 1.90133 1.90135 1.87243 1.84305 1.90872 1.91030 1.94445 1.94386 1.91203 1.84304 1.90867 1.91031 1.94446 1.94391 1.91201 1.85232 1.91127 1.91137 1.93234 1.93245 1.92276 1.96058 1.90884 1.96059 1.86817 1.89300 1.86815 0.02539 -3.12038 3.11909 1.02493 -1.06980 -0.02517 3.12070 -3.12025 -1.02611 1.06858 0.00001 -3.14149 -3.14103 -1.05460 1.05553 3.13645 -3.13633 -3.14147 1.02851 -1.10420 -3.12221 -1.02855 3.12193 1.10392 -3.14149 1.00899 -1.00902 0.99050 3.06101 -1.08159 3.11712 -1.09555 1.04503 -1.08667 0.98384 3.12443 -0.98961 -3.06007 1.08251 -3.11634 1.09639 -1.04421 1.08737 -0.98309 -3.12369 3.14079 1.06819 -1.06962 -1.01211 -3.08471 1.06067 1.01077 -1.06183 3.08355 1.06897 3.14063 -1.07091 -3.09108 -1.01942 1.05222 -1.05374 1.01792 3.08956 0.00006 0.00004 0.00005 0.00004 0.00005 0.00003 0.00018 0.00018 0.00018 0.00009 0.00009 0.00009 0.00002 0.00003 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00003 0.00006 0.00001 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00002 0.00005 -0.00007 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 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 -0.00013 -0.00024 -0.00013 -0.00024 -0.00012 -0.00023 0.00008 0.00008 0.00009 0.00010 0.00010 0.00010 -0.00005 0.00002 0.00000 0.00004 -0.00002 0.00002 0.00002 0.00003 0.00005 0.00003 0.00006 0.00002 0.00002 0.00002 0.00001 0.00002 0.00012 0.00012 0.00016 0.00007 -0.00002 -0.00006 0.00007 -0.00002 -0.00005 0.00008 0.00000 -0.00009 0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00009 0.00012 0.00000 -0.00006 -0.00014 -0.00003 0.00010 0.00014 0.00001 -0.00006 -0.00015 -0.00003 0.00012 0.00012 -0.00005 -0.00006 -0.00010 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00005 -0.00019 -0.00023 -0.00020 0.00001 0.00005 0.00018 0.00022 0.00019 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00004 0.00004 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00016 0.00026 0.00005 0.00015 0.00026 0.00004 0.00011 0.00022 0.00000 -0.00013 -0.00024 -0.00002 -0.00013 -0.00024 -0.00002 -0.00010 -0.00021 0.00002 0.00006 -0.00004 0.00016 0.00009 -0.00001 0.00018 0.00005 -0.00005 0.00014 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00048 0.00007 0.00047 0.00006 0.00045 0.00004 0.00010 0.00010 0.00011 0.00003 0.00003 0.00003 0.00008 0.00012 0.00009 -0.00005 -0.00002 -0.00003 -0.00003 -0.00002 -0.00005 -0.00004 -0.00005 -0.00002 -0.00001 -0.00004 -0.00002 -0.00003 -0.00003 -0.00007 -0.00001 -0.00008 0.00010 -0.00002 -0.00008 0.00009 -0.00001 -0.00003 0.00009 -0.00005 0.00007 0.00002 0.00007 0.00002 -0.00013 -0.00005 0.00002 -0.00001 0.00006 -0.00005 -0.00003 0.00001 0.00015 -0.00005 -0.00003 -0.00010 -0.00005 0.00008 0.00004 0.00002 -0.00003 -0.00009 -0.00007 0.00013 0.00010 0.00009 -0.00007 -0.00005 -0.00013 0.00005 -0.00003 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00003 -0.00067 -0.00183 -0.00177 -0.00182 -0.00012 0.00044 0.00170 0.00162 0.00178 0.00005 -0.00011 -0.00012 -0.00007 0.00001 -0.00086 0.00068 -0.00019 -0.00075 -0.00069 -0.00073 -0.00083 -0.00078 -0.00082 -0.00082 -0.00077 -0.00081 -0.00059 -0.00061 -0.00061 -0.00050 -0.00053 -0.00053 -0.00063 -0.00065 -0.00065 0.00097 0.00098 0.00092 0.00086 0.00086 0.00081 0.00103 0.00104 0.00098 0.00190 0.00175 0.00180 0.00195 0.00180 0.00185 0.00186 0.00171 0.00176 0.00024 0.00023 0.00023 0.00020 0.00020 0.00020 0.00017 0.00017 0.00017 0.00035 -0.00017 0.00034 -0.00018 0.00032 -0.00019 0.00018 0.00019 0.00020 0.00013 0.00013 0.00013 0.00003 0.00014 0.00009 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00010 0.00005 0.00015 0.00000 0.00008 -0.00008 -0.00001 0.00007 -0.00007 0.00005 0.00009 -0.00014 0.00008 0.00002 0.00011 0.00001 -0.00015 -0.00007 0.00001 0.00000 0.00006 -0.00005 -0.00004 0.00003 0.00014 0.00004 0.00010 -0.00010 -0.00011 -0.00006 0.00001 0.00012 0.00011 -0.00008 -0.00013 -0.00001 0.00007 0.00021 0.00005 -0.00009 -0.00018 -0.00004 -0.00004 0.00000 -0.00003 0.00002 0.00002 0.00002 0.00002 -0.00071 -0.00202 -0.00200 -0.00201 -0.00011 0.00048 0.00188 0.00185 0.00197 0.00005 -0.00011 -0.00013 -0.00008 0.00003 -0.00090 0.00072 -0.00019 -0.00077 -0.00071 -0.00076 -0.00084 -0.00078 -0.00084 -0.00083 -0.00077 -0.00083 -0.00043 -0.00035 -0.00057 -0.00035 -0.00027 -0.00049 -0.00051 -0.00043 -0.00066 0.00084 0.00073 0.00090 0.00072 0.00062 0.00079 0.00094 0.00083 0.00100 0.00196 0.00171 0.00196 0.00204 0.00179 0.00203 0.00191 0.00166 0.00191 0.00021 0.00022 0.00024 0.00018 0.00019 0.00020 0.00016 0.00017 0.00018 2.88805 2.80502 2.88801 2.80506 2.88493 2.81129 2.39571 2.39570 2.39456 2.37079 2.37080 2.37195 2.95600 2.93559 2.93560 2.93220 2.91744 2.08934 2.08931 2.08660 2.08716 2.08657 2.08716 2.08483 2.08483 2.08797 2.08660 2.08796 1.95555 1.95559 1.96136 2.03468 1.95878 2.28971 2.03469 1.95876 2.28972 2.03417 1.95960 2.28942 1.95459 1.95437 1.86590 1.83565 1.92729 1.92724 2.01712 1.88343 1.88317 1.90128 1.90131 1.87246 1.84318 1.90876 1.91039 1.94435 1.94375 1.91197 1.84304 1.90879 1.91042 1.94437 1.94378 1.91200 1.85239 1.91148 1.91141 1.93224 1.93226 1.92271 1.96054 1.90884 1.96056 1.86819 1.89302 1.86818 0.02541 -3.12110 3.11708 1.02293 -1.07181 -0.02528 3.12119 -3.11838 -1.02426 1.07055 0.00006 3.14159 -3.14116 -1.05468 1.05556 3.13555 -3.13560 3.14152 1.02774 -1.10490 -3.12297 -1.02940 3.12115 1.10308 3.14086 1.00822 -1.00985 0.99007 3.06067 -1.08216 3.11676 -1.09583 1.04454 -1.08719 0.98341 3.12377 -0.98878 -3.05934 1.08341 -3.11561 1.09701 -1.04342 1.08831 -0.98225 -3.12269 -3.14043 1.06990 -1.06766 -1.01007 -3.08292 1.06271 1.01269 -1.06017 3.08546 1.06919 3.14085 -1.07067 -3.09090 -1.01924 1.05242 -1.05358 1.01808 3.08974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000036 0.008889 0.001629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.431439e-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 1 1 2 2 3 3 4 5 6 7 8 9 13 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 10 15 11 16 12 17 10 11 12 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.5281 1.4844 1.5281 1.4845 1.5265 1.4878 1.2677 1.2677 1.267 1.2545 1.2545 1.2551 1.5642 1.5534 1.5534 1.5517 1.5439 1.1056 1.1056 1.1042 1.1045 1.1042 1.1045 1.1032 1.1032 1.1049 1.1042 1.1049 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 12 1 1 4 2 2 5 3 3 6 14 14 14 15 15 16 13 13 13 18 18 19 1 1 1 13 13 21 2 2 2 13 13 23 3 3 3 13 13 25 14 14 14 27 27 28 1 2 3 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 17 4 7 7 5 8 8 6 9 9 15 16 17 16 17 17 18 19 20 19 20 20 13 21 22 21 22 22 13 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 112.0391 112.0445 112.369 116.5787 112.2254 131.1953 116.5796 112.2247 131.1951 116.5466 112.2715 131.1819 111.9851 111.976 106.9021 105.1746 110.4343 110.4269 115.5718 107.9129 107.8942 108.9384 108.9393 107.2825 105.5987 109.3617 109.4518 111.4088 111.3749 109.5511 105.5982 109.3589 109.4526 111.4093 111.3777 109.5503 106.1303 109.5077 109.5133 110.7148 110.721 110.1658 112.3329 109.3683 112.3336 107.0381 108.461 107.0372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 10 10 10 16 16 11 11 11 17 17 12 12 12 7 8 9 15 15 15 16 16 16 17 17 17 14 14 14 16 16 16 17 17 17 14 14 14 15 15 15 17 17 17 14 14 14 15 15 15 16 16 16 13 13 13 19 19 19 20 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 5 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 10 10 15 15 15 11 11 16 16 16 12 12 17 17 17 10 11 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 7 13 21 22 5 8 13 23 24 6 9 13 25 26 1 2 3 18 19 20 18 19 20 18 19 20 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 27 28 29 27 28 29 27 28 1.4547 -178.7848 178.7109 58.724 -61.2949 -1.4421 178.8032 -178.7774 -58.7918 61.225 0.0003 180.0058 -179.9679 -60.4239 60.4777 179.7053 -179.6982 180.0068 58.929 -63.2658 -178.8894 -58.9318 178.8734 63.2498 180.0059 57.8111 -57.8125 56.7514 175.3831 -61.9704 178.5976 -62.7707 59.8758 -62.2618 56.3699 179.0164 -56.7007 -175.3291 62.0231 -178.5529 62.8188 -59.829 62.3016 -56.3267 -178.9745 -180.0459 61.2026 -61.2844 -57.9895 -176.741 60.772 57.9131 -60.8384 176.6746 61.2477 179.9449 -61.3586 -177.106 -58.4087 60.2878 -60.3749 58.3224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.0788999999999 AuxInfo=1/0/N:18,14,15,16,17,13,10,11,12,4,7,5,8,6,9,1,2,3/E:(3,4,5)(7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:10.1,11.1,12.1,13.1,14.1,15.1/rA:29OOOO1O1O1O1O1O1NNNCCCCCCHHHHHHHHHHH/rB:;;;;;;;;s1s4s7;s2s5s8;s3s6s9;;s13;s1s13;s2s13;s3s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.904916 0.000000 3.432555 3.434003 0.000000 2.213926 6.178348 4.751771 0.000000 6.162856 2.213922 4.745235 6.763614 0.000000 4.729276 4.745654 2.213328 6.416669 6.430668 0.000000 2.273549 7.171079 5.279613 2.229705 8.285899 6.254502 0.000000 7.169633 2.273560 5.282512 8.296121 2.229635 6.286510 9.428313 0.000000 5.281634 5.277204 2.273535 6.289181 6.279385 2.229689 6.619002 6.614334 0.000000 1.422518 6.135043 4.470123 1.231628 7.107635 5.803556 1.233096 8.362714 6.028195 0.000000 6.128773 1.422457 4.468918 7.115661 1.231669 5.825214 8.359361 1.233066 6.021194 7.253311 0.000000 4.462431 4.466824 1.422181 5.822322 5.822288 1.231650 6.014728 6.025185 1.233061 5.414763 5.419701 0.000000 2.450482 2.467057 2.456566 4.017976 4.020374 4.021863 4.723590 4.739782 4.729638 3.748061 3.759448 3.753475 0.000000 2.972293 3.011638 3.775574 4.765759 4.790993 4.791538 5.062554 5.110394 5.984843 4.289239 4.327709 4.872334 1.558279 0.000000 1.421684 3.782819 2.937923 2.474555 4.791560 4.731759 3.507616 5.990025 5.026202 2.379182 4.876127 4.253395 1.549334 2.565893 0.000000 3.773301 1.421633 2.931912 4.804070 2.474566 4.730986 5.985808 3.507575 5.019627 4.876662 2.379122 4.248979 1.549840 2.576797 2.498062 0.000000 2.919293 2.939785 1.422198 4.727907 4.738095 2.473645 5.004108 5.031225 3.507862 4.238734 4.258329 2.379146 1.553906 2.493472 2.539159 2.539388 0.000000 3.626387 3.667998 5.050638 4.921838 4.953687 6.288593 5.458433 5.511527 7.314706 4.653223 4.697400 6.268711 2.610063 1.523910 3.119549 3.136382 3.908463 0.000000 2.665176 3.993457 4.022449 4.687275 5.839118 4.704547 4.494338 6.104381 6.104340 3.955331 5.359307 4.949860 2.186559 1.097772 2.822095 3.519856 2.689372 2.134891 0.000000 3.957001 2.704305 4.025210 5.816791 4.717729 4.712994 6.056992 4.550886 6.109129 5.323162 3.999336 4.955479 2.183336 1.097754 3.510023 2.826839 2.693713 2.133900 1.752289 0.000000 2.062769 4.002787 2.605950 2.423314 4.688594 4.633497 3.793416 6.077783 4.435620 2.636273 4.927750 3.896941 2.169670 3.508777 1.098595 2.682944 2.779047 4.119515 3.814472 4.330016 0.000000 2.074314 4.066529 3.940673 2.414414 4.751084 5.791245 3.801541 6.155675 6.037645 2.639992 4.998803 5.301740 2.176734 2.815463 1.097378 2.725932 3.492192 2.787413 3.201338 3.816828 1.776513 0.000000 3.991903 2.061059 2.599881 4.698384 2.417186 4.634995 6.074056 3.789353 4.430240 4.927109 2.631558 3.894105 2.167296 3.514729 2.676126 1.098861 2.779447 4.128853 4.333421 3.820769 2.390944 3.014696 0.000000 4.054797 2.071135 3.934376 4.763322 2.409647 5.789069 6.151885 3.796380 6.031327 4.998620 2.635130 5.296872 2.172739 2.821121 2.719861 1.097445 3.489653 2.801730 3.824468 3.199135 3.017460 2.485873 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4.143495 5.433333 6.690648 4.755871 6.322208 7.543074 3.958920 5.384621 6.565449 2.906494 2.181232 2.830861 3.547391 4.287695 1.093215 2.501390 3.062157 3.845622 2.241298 4.374280 3.089969 4.756942 4.405916 1.778226 1.762055 0.000000 0.4343340 0.2619085 0.1939708 -18.84647 -18.84622 -18.84500 -18.84099 -14.29006 -14.28992 -14.28446 -9.99885 -9.99866 -9.98973 -9.98520 -9.93084 -9.91299 -1.22466 -1.22444 -1.21903 -1.05514 -1.05475 -1.04934 -1.03110 -1.02943 -1.02350 -0.81979 -0.73436 -0.72642 -0.72087 -0.65278 -0.62891 -0.58160 -0.57413 -0.55327 -0.55258 -0.54797 -0.54593 -0.54469 -0.54132 -0.53212 -0.50007 -0.49795 -0.49278 -0.48285 -0.47486 -0.45636 -0.43697 -0.41225 -0.40483 -0.40021 -0.39498 -0.38137 -0.36313 -0.35144 -0.33109 -0.33024 -0.32073 -0.31938 -0.31925 -0.31641 -0.31455 -0.31239 -0.30770 -0.30637 -0.29820 -0.28653 -0.28466 -0.28018 -0.13878 -0.13769 -0.13280 -0.06101 -0.04016 -0.03180 0.02548 0.04458 0.06506 0.06944 0.08121 0.09826 0.11098 0.11510 0.11667 0.11794 0.12527 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0.36554 1.13249 0.85905 0.96282 0.91329 1.31617 0.89223 1.17839 0.45196 0.13905 0.33540 1.13266 0.85886 0.99050 0.90313 1.34219 1.05784 0.93365 0.37933 0.34547 0.19155 1.13266 0.85886 0.99047 0.90316 1.34137 1.05787 0.93451 0.37850 0.34563 0.19230 1.13266 0.85886 0.99054 0.90324 1.07939 1.34781 0.90627 0.37147 0.39640 0.14866 1.13273 0.85877 0.99804 0.90328 0.96377 1.10135 1.24393 0.21167 0.35251 0.35492 1.13273 0.85877 0.99808 0.90319 0.96139 1.10248 1.24512 0.21054 0.35298 0.35552 1.13273 0.85877 0.99748 0.90254 1.08359 1.11428 1.11257 0.35589 0.28660 0.27993 1.15968 0.83066 0.93332 0.41671 0.95199 1.00586 0.96427 0.13447 0.25645 0.15796 1.15968 0.83066 0.93311 0.41745 0.95208 1.00592 0.96409 0.13391 0.25674 0.15861 1.15968 0.83065 0.93286 0.41788 1.01165 0.93900 0.97119 0.27394 0.17695 0.09874 1.17436 0.81388 0.72105 0.54876 0.83941 0.85932 0.87625 -0.00960 -0.00909 -0.01574 1.17424 0.81419 0.72070 0.63793 0.94984 0.86488 0.86607 0.19296 0.05661 0.13135 1.17428 0.81407 0.74141 0.66046 0.74394 0.98533 0.90553 0.00261 0.22254 0.12607 1.17428 0.81408 0.74110 0.66070 0.74495 0.98513 0.90542 0.00169 0.21822 0.12774 1.17431 0.81403 0.74490 0.64995 1.00662 0.81530 0.80590 0.24715 0.03516 0.05003 1.17418 0.81433 0.72332 0.69597 0.93108 0.86895 0.93381 0.22441 0.12350 0.24149 0.51473 0.24676 0.51495 0.24775 0.51178 0.21696 0.51417 0.23251 0.51163 0.21835 0.51429 0.23443 0.51174 0.21879 0.51167 0.21787 0.51713 0.25561 0.51222 0.24705 0.51721 0.25482 0.0419 3.6215 1.5285 3.9311 -132.2543 -110.9752 -107.9924 0.0505 0.0186 3.5292 -15.1803 6.0988 9.0815 0.0505 0.0186 3.5292 0.2135 44.1533 3.1790 0.1842 -33.7794 5.4140 -0.0034 -2.0475 4.9096 0.2273 -4431.5180 -2405.0246 -688.5587 1.0990 0.5061 -0.9191 -14.3729 -0.0291 14.7923 -945.6955 -791.1068 -517.9005 36.0098 -0.8817 0.0869 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 0 258.0788999999999 AuxInfo=1/0/N:18,14,15,16,17,13,10,11,12,4,7,5,8,6,9,1,2,3/E:(3,4,5)(7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:10.1,11.1,12.1,13.1,14.1,15.1/rA:29OOOO1O1O1O1O1O1NNNCCCCCCHHHHHHHHHHH/rB:;;;;;;;;s1s4s7;s2s5s8;s3s6s9;;s13;s1s13;s2s13;s3s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.838545 0.000000 3.454242 3.453480 0.000000 2.382331 6.390120 4.826696 0.000000 6.390272 2.382324 4.826613 7.266466 0.000000 4.897319 4.896206 2.379981 6.590759 6.590269 0.000000 2.314971 7.153278 5.327625 2.296852 8.606618 6.365176 0.000000 7.153274 2.314952 5.327593 8.606502 2.296850 6.364631 9.467787 0.000000 5.357477 5.355888 2.314657 6.296378 6.295372 2.296725 6.712178 6.711142 0.000000 1.528105 6.199031 4.526610 1.267658 7.470742 5.968144 1.254499 8.496976 6.087344 0.000000 6.199082 1.528090 4.526388 7.470651 1.267654 5.967465 8.497014 1.254503 6.086138 7.459521 0.000000 4.568709 4.567383 1.526470 5.927391 5.926725 1.267044 6.108850 6.108147 1.255110 5.524187 5.523319 0.000000 2.420051 2.420090 2.429781 4.196555 4.196711 4.202065 4.734647 4.734691 4.744418 3.822372 3.822457 3.830352 0.000000 2.883776 2.883093 3.796840 4.912722 4.911892 5.047948 4.999809 4.998502 6.068320 4.318862 4.317841 5.006046 1.564230 0.000000 1.484445 3.760779 2.871002 2.663543 5.002685 4.876204 3.603994 6.029302 4.975376 2.498211 4.964795 4.289788 1.553373 2.584390 0.000000 3.760780 1.484473 2.870053 5.002500 2.663679 4.875205 6.029261 3.604065 4.973961 4.964713 2.498301 4.288570 1.553404 2.584277 2.467652 0.000000 2.905965 2.906292 1.487772 4.871946 4.872652 2.669969 5.000736 5.001595 3.610306 4.304556 4.305264 2.504427 1.551661 2.503158 2.550226 2.550138 0.000000 3.552181 3.551113 5.054459 5.074576 5.072907 6.551405 5.414532 5.412171 7.367816 4.685361 4.683488 6.395399 2.629662 1.543864 3.138769 3.138629 3.933252 0.000000 2.523248 3.870143 4.047383 4.762943 5.967888 4.964113 4.355201 5.984349 6.205042 3.922824 5.353659 5.085483 2.175572 1.105635 2.827984 3.520024 2.682319 2.171160 0.000000 3.870651 2.522001 4.046564 5.968428 4.761552 4.963228 5.985524 4.353302 6.203889 5.354458 3.921216 5.084459 2.175315 1.105622 3.519917 2.827409 2.682036 2.171161 1.780771 0.000000 2.123584 4.096835 2.494462 2.587952 5.013456 4.677731 3.879746 6.250981 4.294104 2.726683 5.134298 3.853284 2.210055 3.548940 1.104178 2.734610 2.784975 4.176935 3.809996 4.362302 0.000000 2.124949 4.063570 3.870685 2.605937 4.980689 5.952090 3.907537 6.224252 5.961790 2.749123 5.104136 5.337107 2.209850 2.866863 1.104472 2.709130 3.521470 2.834203 3.242907 3.864008 1.804244 0.000000 4.096884 2.123569 2.492977 5.013328 2.588975 4.676099 6.250678 3.880276 4.292006 5.134139 2.727302 3.851405 2.210085 3.548830 2.735044 1.104175 2.784525 4.177034 4.362488 3.809173 2.536854 3.090164 0.000000 4.063599 2.124983 3.869719 4.980490 2.605198 5.951206 6.224504 3.907163 5.960259 5.104180 2.748677 5.335908 2.209912 2.867182 2.708779 1.104472 3.521425 2.834542 3.864423 3.242990 3.088975 2.479513 1.804232 0.000000 3.913489 2.562327 2.127635 5.948540 4.716848 2.612875 6.008796 4.357651 3.905613 5.362803 3.908093 2.750357 2.199050 2.749719 3.514886 2.809012 1.103243 4.210128 3.045233 2.459968 3.793107 4.375923 3.129819 3.829390 0.000000 2.561543 3.914094 2.127704 4.715472 5.949223 2.613712 4.356156 6.009928 3.905957 3.906739 5.363654 2.750877 2.199126 2.750514 2.808686 3.514849 1.103240 4.210821 2.461154 3.046158 3.129720 3.829009 3.792491 4.375966 1.809275 0.000000 4.309894 3.145879 5.287357 5.597147 4.276537 6.945794 6.275921 4.732253 7.573206 5.411252 3.986956 6.682223 2.934611 2.213764 3.546273 2.855365 4.322620 1.104916 3.109248 2.544763 4.443498 3.109156 3.898757 2.285791 4.485646 4.834087 0.000000 4.293081 4.290749 5.936205 5.898886 5.895686 7.180790 5.934872 5.930371 8.229063 5.387201 5.383604 7.181516 3.563592 2.175644 4.134309 4.133547 4.678747 1.104181 2.487024 2.486468 5.204479 3.856694 5.203992 3.856447 4.819221 4.820499 1.776235 0.000000 3.147188 4.310113 5.288633 4.279221 5.597306 6.946681 4.734637 6.274957 7.574799 3.989321 5.410963 6.683503 2.935449 2.213760 2.856518 3.547633 4.323160 1.104900 2.544204 3.109209 3.899847 2.286719 4.445396 3.111038 4.833919 4.486216 1.792990 1.776211 0.000000 0.4263650 0.2522357 0.1865423 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= 194 195 197 197 197 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7443 LenP2D= 24227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.35D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1074.02482590807 -1074.29463759473 -0.269811686661 -1074.37057862323 -0.075941028493 -1072.19126462236 2.179314000864 -1074.57687279717 -2.385608174811 -1074.23556212506 0.341310672114 -1074.82982555849 -0.594263433425 -1074.86817392044 -0.038348361952 -1074.87142786473 -0.003253944297 -1074.87209867893 -0.000670814199 -1074.87227985991 -0.000181180980 -1074.87231176739 -0.000031907473 -1074.87235965650 -0.000047889109 -1074.87235755643 0.000002100061 -1074.87236022002 -0.000002663583 -1074.87236028800 -0.000000067981 -1074.87236033328 -0.000000045287 -1074.87236035970 -0.000000026419 -1074.87236036362 -0.000000003914 -1074.87236036368 -0.000000000059 -1074.87236036367 0.000000000002 -1074.87236036372 -0.000000000045 -1074.87236036 22 1.072138834267e+03 -5.439693864901e+03 1.834265083024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 4160749568 MDV= 3950408965 LenX= 3950408965 LenY= 3950367720 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64942346e-02 1.42482515e+00 6.01362481e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.008596697 -0.020485013 0.060963024 0.009421378 -0.021288240 0.062488652 -0.000583649 0.026972200 -0.057812678 0.001192585 0.023254634 -0.061530597 -0.000918240 0.023286538 -0.061548398 0.000688596 -0.023342854 0.061113656 0.025420011 -0.010246592 0.025148798 -0.025488941 -0.010215046 0.025082497 -0.000453351 -0.015704346 -0.034608888 0.005600229 0.001020590 -0.004248470 -0.005452242 0.001253635 -0.004426117 0.000063912 -0.006193632 0.001747930 -0.000172944 -0.012204093 0.013866790 -0.001134835 -0.004448629 0.003191691 -0.033851264 0.006842516 -0.024346846 0.033969369 0.008311594 -0.025421046 0.000060551 0.021597254 0.031426515 0.000052654 0.002182321 -0.001235270 0.005340730 -0.004160237 0.000779620 -0.005440967 -0.004004961 0.001216523 -0.000171789 -0.001462474 -0.005324190 0.000471757 0.004799235 -0.002536339 0.000279096 -0.001462225 -0.005189325 -0.000461636 0.004967619 -0.002739029 -0.002825711 -0.000200043 0.003473549 0.002957789 -0.000135115 0.003312011 -0.005463924 0.004162362 -0.003710404 0.000009066 0.002816670 0.004617057 0.005488467 0.004086333 -0.003750718 0.062488652 0.020317798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1074.91156931919 -1074.91160795750 -0.000038638310 -1074.91160032827 0.000007629227 -1074.91160879759 -0.000008469319 -1074.91160902631 -0.000000228722 -1074.91160906880 -0.000000042492 -1074.91160910290 -0.000000034103 -1074.91160910439 -0.000000001485 -1074.91160910444 -0.000000000054 -1074.91160910446 -0.000000000021 -1074.91160910446 0.000000000007 -1074.91160910 11 1.070660549386e+03 -5.382570280372e+03 1.807281529651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 4160749568 MDV= 3950408965 LenX= 3950408965 LenY= 3950367720 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13273 0.85886 0.97921 0.93896 0.88530 1.30292 1.11050 0.16600 0.45722 0.37027 1.13273 0.85886 0.97921 0.93896 0.88454 1.30268 1.11151 0.16606 0.45721 0.37023 1.13272 0.85889 0.97708 0.93861 1.31620 0.86557 1.12086 0.46787 0.19555 0.34529 1.13279 0.85876 0.99995 0.91306 1.33415 1.06899 0.88251 0.40163 0.36220 0.18004 1.13279 0.85876 0.99995 0.91306 1.33438 1.06901 0.88227 0.40189 0.36226 0.17972 1.13279 0.85876 1.00013 0.91296 1.08542 1.29573 0.90434 0.37751 0.39074 0.17413 1.13280 0.85873 1.00275 0.91414 1.02255 1.08117 1.17914 0.24603 0.35470 0.33008 1.13280 0.85873 1.00275 0.91415 1.02486 1.08188 1.17611 0.24718 0.35506 0.32857 1.13279 0.85873 1.00238 0.91401 1.07426 1.17645 1.03267 0.35886 0.32371 0.25143 1.15987 0.83057 0.93790 0.47237 0.93381 0.97439 0.94242 0.15524 0.26745 0.11620 1.15987 0.83057 0.93791 0.47235 0.93364 0.97436 0.94262 0.15592 0.26766 0.11531 1.15987 0.83056 0.93787 0.47164 0.97726 0.92506 0.94806 0.28128 0.19031 0.06688 1.17438 0.81390 0.72372 0.55008 0.83863 0.86106 0.87151 -0.00397 -0.02918 -0.03341 1.17427 0.81422 0.72002 0.65466 0.94831 0.85417 0.86028 0.17367 0.05832 0.13306 1.17439 0.81404 0.74244 0.68689 0.73489 0.98185 0.87634 0.01767 0.23426 0.11275 1.17439 0.81404 0.74244 0.68688 0.73607 0.98216 0.87483 0.01828 0.23440 0.11209 1.17441 0.81401 0.74592 0.66867 0.99974 0.80817 0.78119 0.24830 0.04078 0.04913 1.17422 0.81436 0.72227 0.70516 0.92396 0.86097 0.92648 0.22824 0.12972 0.24126 0.51122 0.25451 0.51122 0.25451 0.50826 0.21827 0.51146 0.24396 0.50826 0.21820 0.51145 0.24401 0.50891 0.22473 0.50891 0.22468 0.51233 0.26089 0.50898 0.25427 0.51233 0.26088 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 O O O O O O O O O N N N C C C C C C H H H H H H H H H H H -0.201987 -0.201995 -0.218627 -0.134074 -0.134080 -0.132502 -0.122085 -0.122093 -0.125301 0.209786 0.209798 0.211207 0.233288 -0.390994 -0.375535 -0.375590 -0.330332 -0.726646 0.234274 0.234263 0.273468 0.244586 0.273541 0.244538 0.266361 0.266405 0.226779 0.236752 0.226795 0.00000 4.94882218e-03 1.27369400e+00 3.62204462e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0126 3.2374 0.9206 3.3658 -129.7991 -108.9489 -107.6564 0.0670 0.0825 1.0864 -14.3309 6.5192 7.8117 0.0670 0.0825 1.0864 -1.5098 35.6562 -6.2668 -0.0404 -33.1197 -7.1785 -0.3001 -1.2354 1.4873 0.1350 -4503.2423 -2418.8668 -673.4285 3.9062 7.1579 1.1749 -59.8407 6.1839 -38.5029 -980.1510 -824.0821 -522.1277 9.6804 1.3899 0.5473 0 -1074.9116091 6.197E-9 5.296E-5 -10.6547004,4.8468876,5.8078128,0.0498438,0.0613461,0.8077127 C01 [X(C6H11N3O9)] 0.0049488 1.273694 0.3622045 @ -0.000012743 0.000032889 0.000008896 0.000019296 0.000031204 0.000020599 0.000010214 0.000018899 0.000014120 0.000011233 0.000070517 -0.000168496 -0.000008591 0.000067107 -0.000172339 -0.000004041 -0.000083911 0.000165357 0.000097951 0.000015895 0.000025586 -0.000095483 0.000010477 0.000024149 -0.000004394 -0.000092818 -0.000052227 -0.000040786 -0.000114416 0.000133342 0.000044542 -0.000103753 0.000133001 0.000013460 0.000117693 -0.000143405 -0.000008208 -0.000013177 0.000026776 -0.000006910 0.000012972 0.000013267 -0.000015281 0.000001503 -0.000027008 0.000002641 0.000001574 -0.000038636 -0.000013806 0.000030550 -0.000025609 -0.000000248 -0.000005141 0.000005813 -0.000007940 0.000006453 -0.000002849 0.000005329 0.000011840 -0.000006245 0.000009066 0.000003816 0.000013387 -0.000011809 -0.000010784 0.000016792 -0.000003496 0.000006184 0.000018622 0.000015686 -0.000010202 0.000020216 0.000006387 0.000008813 -0.000011626 -0.000003903 0.000009647 -0.000007511 0.000008063 -0.000009562 0.000010393 -0.000000008 -0.000005407 -0.000000720 -0.000006222 -0.000008863 0.000006356 258.0788999999999 AuxInfo=1/0/N:18,14,15,16,17,13,10,11,12,4,7,5,8,6,9,1,2,3/E:(3,4,5)(7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:10.1,11.1,12.1,13.1,14.1,15.1/rA:29OOOO1O1O1O1O1O1NNNCCCCCCHHHHHHHHHHH/rB:;;;;;;;;s1s4s7;s2s5s8;s3s6s9;;s13;s1s13;s2s13;s3s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000066261 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C6H11N3O9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.0788999999999 0 1 AuxInfo=1/0/N:18,14,15,16,17,13,10,11,12,4,7,5,8,6,9,1,2,3/E:(3,4,5)(7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:10.1,11.1,12.1,13.1,14.1,15.1/rA:29OOOO1O1O1O1O1O1NNNCCCCCCHHHHHHHHHHH/rB:;;;;;;;;s1s4s7;s2s5s8;s3s6s9;;s13;s1s13;s2s13;s3s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11883.inp" -scrdir="/scratch/" chk=000066261-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066261 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 16 16 16 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 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 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| 0.000184 0.000074 0.034448 0.007763 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.650750e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1429.7165962829 202 476 202 70 70 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 29 29 29 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 0 258.0788999999999 AuxInfo=1/0/N:18,14,15,16,17,13,10,11,12,4,7,5,8,6,9,1,2,3/E:(3,4,5)(7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:10.1,11.1,12.1,13.1,14.1,15.1/rA:29OOOO1O1O1O1O1O1NNNCCCCCCHHHHHHHHHHH/rB:;;;;;;;;s1s4s7;s2s5s8;s3s6s9;;s13;s1s13;s2s13;s3s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.838545 0.000000 3.454243 3.453479 0.000000 2.382331 6.390120 4.826696 0.000000 6.390272 2.382325 4.826612 7.266465 0.000000 4.897319 4.896205 2.379982 6.590759 6.590269 0.000000 2.314971 7.153278 5.327625 2.296853 8.606618 6.365175 0.000000 7.153274 2.314952 5.327593 8.606501 2.296851 6.364631 9.467787 0.000000 5.357477 5.355887 2.314657 6.296378 6.295371 2.296725 6.712177 6.711142 0.000000 1.528105 6.199031 4.526611 1.267659 7.470742 5.968144 1.254499 8.496976 6.087344 0.000000 6.199082 1.528089 4.526387 7.470651 1.267655 5.967464 8.497014 1.254504 6.086137 7.459521 0.000000 4.568709 4.567383 1.526470 5.927391 5.926725 1.267044 6.108850 6.108147 1.255110 5.524187 5.523319 0.000000 2.420052 2.420089 2.429780 4.196555 4.196711 4.202065 4.734648 4.734690 4.744418 3.822373 3.822457 3.830352 0.000000 2.883777 2.883092 3.796839 4.912722 4.911891 5.047947 4.999809 4.998501 6.068319 4.318863 4.317840 5.006045 1.564229 0.000000 1.484445 3.760780 2.871002 2.663543 5.002685 4.876203 3.603994 6.029302 4.975375 2.498210 4.964795 4.289788 1.553374 2.584390 0.000000 3.760780 1.484473 2.870053 5.002499 2.663679 4.875205 6.029261 3.604066 4.973960 4.964713 2.498300 4.288571 1.553404 2.584277 2.467652 0.000000 2.905965 2.906292 1.487771 4.871945 4.872652 2.669968 5.000736 5.001595 3.610306 4.304555 4.305264 2.504427 1.551661 2.503158 2.550226 2.550138 0.000000 3.552181 3.551114 5.054458 5.074576 5.072907 6.551405 5.414532 5.412171 7.367815 4.685361 4.683488 6.395399 2.629662 1.543864 3.138770 3.138629 3.933252 0.000000 2.523248 3.870143 4.047382 4.762944 5.967888 4.964113 4.355201 5.984349 6.205041 3.922825 5.353658 5.085483 2.175571 1.105635 2.827984 3.520023 2.682319 2.171160 0.000000 3.870651 2.522002 4.046564 5.968428 4.761553 4.963228 5.985523 4.353302 6.203888 5.354458 3.921216 5.084459 2.175315 1.105621 3.519917 2.827410 2.682037 2.171161 1.780771 0.000000 2.123584 4.096835 2.494462 2.587952 5.013456 4.677731 3.879747 6.250981 4.294104 2.726683 5.134298 3.853285 2.210055 3.548939 1.104178 2.734609 2.784974 4.176935 3.809995 4.362302 0.000000 2.124949 4.063570 3.870685 2.605936 4.980690 5.952090 3.907538 6.224253 5.961789 2.749123 5.104135 5.337107 2.209851 2.866862 1.104472 2.709130 3.521470 2.834203 3.242907 3.864008 1.804244 0.000000 4.096884 2.123569 2.492977 5.013328 2.588974 4.676100 6.250679 3.880276 4.292005 5.134140 2.727302 3.851406 2.210086 3.548830 2.735045 1.104175 2.784525 4.177034 4.362488 3.809174 2.536854 3.090164 0.000000 4.063599 2.124984 3.869719 4.980490 2.605199 5.951206 6.224504 3.907163 5.960259 5.104180 2.748676 5.335909 2.209913 2.867182 2.708779 1.104472 3.521425 2.834542 3.864423 3.242991 3.088974 2.479513 1.804232 0.000000 3.913490 2.562326 2.127634 5.948540 4.716848 2.612875 6.008796 4.357650 3.905612 5.362804 3.908093 2.750357 2.199050 2.749720 3.514886 2.809012 1.103244 4.210128 3.045233 2.459968 3.793106 4.375923 3.129819 3.829390 0.000000 2.561543 3.914093 2.127703 4.715472 5.949223 2.613712 4.356156 6.009928 3.905956 3.906739 5.363653 2.750877 2.199126 2.750514 2.808685 3.514849 1.103240 4.210821 2.461153 3.046158 3.129720 3.829009 3.792491 4.375966 1.809275 0.000000 4.309895 3.145879 5.287357 5.597147 4.276538 6.945794 6.275922 4.732253 7.573206 5.411252 3.986955 6.682224 2.934611 2.213764 3.546274 2.855365 4.322621 1.104916 3.109248 2.544764 4.443498 3.109157 3.898758 2.285791 4.485647 4.834087 0.000000 4.293081 4.290750 5.936205 5.898886 5.895687 7.180790 5.934872 5.930371 8.229063 5.387201 5.383604 7.181516 3.563592 2.175644 4.134310 4.133547 4.678747 1.104181 2.487024 2.486468 5.204479 3.856694 5.203992 3.856447 4.819222 4.820500 1.776235 0.000000 3.147188 4.310113 5.288632 4.279221 5.597306 6.946680 4.734637 6.274957 7.574798 3.989321 5.410963 6.683503 2.935449 2.213760 2.856518 3.547632 4.323160 1.104900 2.544204 3.109209 3.899847 2.286719 4.445396 3.111038 4.833919 4.486216 1.792991 1.776211 0.000000 C6H11N3O9 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 0 258.0788999999999 AuxInfo=1/0/N:18,14,15,16,17,13,10,11,12,4,7,5,8,6,9,1,2,3/E:(3,4,5)(7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:10.1,11.1,12.1,13.1,14.1,15.1/rA:29OOOO1O1O1O1O1O1NNNCCCCCCHHHHHHHHHHH/rB:;;;;;;;;s1s4s7;s2s5s8;s3s6s9;;s13;s1s13;s2s13;s3s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4263651 0.2522357 0.1865423 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= 8515 NPrTT= 44367 LenC2= 7443 LenP2D= 24227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.35D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1074.04104757674 -1074.31520928221 -0.274161705468 -1074.36420150488 -0.048992222675 -1070.04016095155 4.324040553332 -1074.34897094515 -4.308809993602 -1074.45380135106 -0.104830405910 -1074.77929778352 -0.325496432458 -1074.79364821574 -0.014350432215 -1074.85301887009 -0.059370654352 -1074.88217517039 -0.029156300298 -1074.91064620248 -0.028471032093 -1074.91144954530 -0.000803342821 -1074.91165313510 -0.000203589799 -1074.91166289640 -0.000009761297 -1074.91166673982 -0.000003843420 -1074.91160393790 0.000062801920 -1074.91160362049 0.000000317411 -1074.91160386855 -0.000000248065 -1074.91160426548 -0.000000396928 -1074.91160434254 -0.000000077066 -1074.91160434585 -0.000000003308 -1074.91160434617 -0.000000000317 -1074.91160434622 -0.000000000046 -1074.91160434624 -0.000000000022 -1074.91160435 24 1.070660467990e+03 -5.382570044283e+03 1.807281375664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388073. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.03D-14 1.11D-09 XBig12= 3.53D+02 9.19D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.03D-14 1.11D-09 XBig12= 6.35D+02 6.12D+00. 87 vectors produced by pass 2 Test12= 1.03D-14 1.11D-09 XBig12= 4.05D+00 2.14D-01. 87 vectors produced by pass 3 Test12= 1.03D-14 1.11D-09 XBig12= 4.36D-03 1.08D-02. 75 vectors produced by pass 4 Test12= 1.03D-14 1.11D-09 XBig12= 1.45D-06 1.15D-04. 15 vectors produced by pass 5 Test12= 1.03D-14 1.11D-09 XBig12= 7.09D-11 1.43D-06. 3 vectors produced by pass 6 Test12= 1.03D-14 1.11D-09 XBig12= 2.56D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 441 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.130 0.006 126.733 -0.002 0.459 123.513 296.587 0.017 209.994 -0.007 -20.392 360.389 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1797.200S 2017-05-31T00:25:09.000+02:00 -18.86321 -18.86320 -18.85908 -18.85872 -18.85872 -18.85767 -18.85766 -18.85490 -18.85372 -14.27847 -14.27846 -14.27505 -9.99403 -9.99402 -9.98739 -9.98104 -9.92913 -9.91271 -1.18389 -1.18384 -1.18011 -1.03137 -1.03135 -1.02747 -0.99119 -0.98670 -0.98105 -0.80215 -0.70661 -0.69599 -0.69186 -0.62955 -0.62238 -0.58698 -0.57739 -0.54017 -0.53816 -0.53482 -0.52579 -0.52378 -0.52371 -0.51940 -0.49461 -0.49339 -0.49009 -0.47496 -0.46392 -0.44558 -0.42584 -0.40060 -0.39736 -0.38836 -0.38363 -0.38019 -0.36437 -0.34523 -0.32786 -0.32592 -0.32000 -0.31963 -0.31607 -0.31606 -0.31092 -0.30885 -0.29915 -0.29911 -0.29303 -0.29044 -0.28715 -0.28567 -0.15075 -0.15013 -0.14659 -0.09884 -0.08595 -0.08052 0.00051 0.02959 0.05650 0.06174 0.07630 0.08739 0.08829 0.09474 0.09769 0.10447 0.11279 0.11700 0.13219 0.13986 0.14339 0.14972 0.16707 0.17382 0.18072 0.18917 0.19520 0.20422 0.22424 0.22762 0.22969 0.23993 0.24735 0.27399 0.27697 0.28965 0.32999 0.33566 0.34454 0.34493 0.35546 0.35584 0.37698 0.38918 0.39963 0.42745 0.42841 0.43118 0.44096 0.44258 0.44778 0.46303 0.46906 0.49112 0.49840 0.52727 0.53328 0.53757 0.55934 0.56691 0.56733 0.57539 0.57779 0.57858 0.61675 0.62364 0.62763 0.64243 0.67980 0.68977 0.69740 0.70724 0.71315 0.72159 0.73074 0.75102 0.75571 0.79346 0.79750 0.81160 0.83010 0.85212 0.89703 0.90512 0.90961 0.93468 0.94655 0.94863 0.98572 0.99213 1.02928 1.03838 1.05758 1.05807 1.10886 1.11091 1.14552 1.16484 1.16518 1.18672 1.21484 1.28761 1.30722 1.31457 1.37147 1.55783 1.56044 1.56148 1.65767 1.65879 1.68293 1.69551 1.70339 1.72981 22.41918 22.55276 22.56268 22.56741 22.62767 22.64097 31.07657 31.09867 31.10314 41.37849 41.39286 41.39718 41.44684 41.45688 41.45768 41.49646 41.49718 41.50183 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 O O O O O O O O O N N N C C C C C C H H H H H H H H H H H -0.201970 -0.201974 -0.218615 -0.134075 -0.134082 -0.132515 -0.122083 -0.122092 -0.125299 0.209789 0.209800 0.211238 0.233529 -0.391030 -0.375619 -0.375687 -0.330567 -0.726502 0.234270 0.234264 0.273449 0.244591 0.273523 0.244551 0.266405 0.266448 0.226760 0.236720 0.226774 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O O O O N N N C C C C C C -0.201970 -0.201974 -0.218615 -0.134075 -0.134082 -0.132515 -0.122083 -0.122092 -0.125299 0.209789 0.209800 0.211238 0.233529 0.077504 0.142421 0.142388 0.202286 -0.036248 0.00000 4.39403141e-04 -1.29352982e+00 -2.83129809e-01 1.64129641e+02 6.28907685e-03 1.26732987e+02 -2.17102350e-03 4.59138487e-01 1.23513239e+02 -9.0888 -5.4084 0.0006 0.0008 0.0009 8.5687 18.1519 23.7048 31.4551 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 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 18.0466 23.7018 31.4547 36.3051 44.0669 56.4944 56.6142 88.2005 104.0845 138.1638 142.8652 153.9664 177.8093 192.8828 222.1738 239.7622 246.9434 275.3032 317.4662 320.1814 345.1802 478.1298 502.3510 515.3854 530.8169 558.3456 599.3064 628.6262 637.4835 638.6878 638.8313 658.5984 745.1804 749.2975 753.7981 785.2936 786.2398 881.1130 910.1848 929.7986 929.9326 961.0049 966.3412 1008.6884 1056.5302 1059.9853 1138.1195 1160.7465 1161.9947 1162.2088 1173.5022 1203.2804 1213.2130 1230.2257 1260.4367 1304.3679 1349.1591 1355.6430 1359.5812 1366.9713 1398.9362 1461.4678 1462.8327 1467.8336 1479.0630 1484.9837 1493.8316 1530.9631 1531.0572 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