Gaussian 09 GINC-KIMIK2064 CBGUSER 000209345 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.10389999999995 0 1 AuxInfo=1/0/N:14,12,13,7,8,11,9,10,5,4,6,2,3,1/E:(12,13)/CRV:6.3,7.3,8.3,9.2,12.1,13.1/rA:27OO1O1NN2NCCC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s1s7;s4s5;s4s6;s5s10;s9;s1;s13;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18039.inp" -scrdir="/scratch/" chk=000209345.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209345 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 5 5 6 7 7 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14 8 13 6 6 7 9 10 9 11 10 8 15 16 17 18 12 11 19 20 21 22 14 23 24 25 26 27 1.4464 1.4547 1.2194 1.2272 1.4735 1.3949 1.4198 1.38 1.3712 1.4374 1.5341 1.1232 1.1194 1.1044 1.1056 1.472 1.4177 1.083 1.1123 1.1015 1.1045 1.5174 1.1039 1.1042 1.0963 1.0993 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 9 9 2 2 3 4 4 4 8 8 15 1 1 1 7 7 17 4 4 5 4 4 6 5 5 10 9 9 9 20 20 21 1 1 1 14 14 23 13 13 13 25 25 26 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 9 10 10 11 3 10 10 8 15 16 15 16 16 7 17 18 17 18 18 5 12 12 6 11 11 10 19 19 20 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 113.8396 127.2702 126.1257 106.5341 107.0512 124.3847 117.2106 118.4045 111.888 109.4067 109.0228 109.9277 109.2549 107.2225 103.8022 109.882 109.0633 113.1083 111.1397 109.6505 110.4285 124.1183 125.4523 126.3413 106.1917 127.4637 109.7867 123.3158 126.8974 111.8233 111.8817 110.9902 107.4807 107.5177 106.8927 103.9082 108.9266 108.5206 112.6405 112.5027 110.0481 111.3578 110.9927 111.6318 107.8749 107.92 106.8598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 8 9 9 9 10 10 10 7 7 10 10 7 7 9 9 11 11 9 9 2 2 3 3 4 4 4 15 15 15 16 16 16 4 4 4 5 5 5 4 4 6 6 1 1 1 23 23 23 24 24 24 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 8 8 8 13 13 13 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 11 11 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 14 14 14 14 14 14 14 14 14 7 17 18 14 23 24 8 15 16 8 15 16 5 12 5 12 6 11 6 11 4 12 10 19 4 11 4 11 1 17 18 1 17 18 1 17 18 20 21 22 20 21 22 5 19 5 19 25 26 27 25 26 27 25 26 27 178.7392 57.501 -62.7185 -178.4136 -58.1387 61.6673 78.6481 -159.2807 -42.3115 -97.8938 24.1774 141.1466 -177.9732 2.3449 -0.8863 179.4318 -2.654 177.9652 -179.7839 0.8353 0.571 -179.7522 -0.0207 -179.944 179.6728 -1.0763 -0.1873 179.0636 -90.6717 28.3782 152.226 147.556 -93.3941 30.4537 30.1532 149.2032 -86.9491 -41.5165 79.1157 -161.5773 138.8494 -100.5184 18.7886 -0.5145 179.4053 -179.8862 0.0336 -172.8618 -52.6594 66.442 69.4063 -170.3914 -51.2899 -55.6814 64.5209 -176.3776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5626 LenP2D= 19089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.41D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00243 0.00387 0.00794 0.00968 0.01019 0.01224 0.01240 0.01519 0.01766 0.01930 0.03850 0.04966 0.05235 0.05345 0.05416 0.05596 0.05701 0.05730 0.05821 0.06054 0.07318 0.07668 0.09423 0.09711 0.11025 0.11213 0.12996 0.13586 0.13632 0.15602 0.15898 0.15995 0.16011 0.16038 0.16048 0.16313 0.21866 0.22257 0.23089 0.23928 0.24180 0.25020 0.25041 0.25067 0.25444 0.27681 0.30382 0.31145 0.31446 0.31963 0.32281 0.33083 0.33190 0.33224 0.33262 0.33330 0.33550 0.33706 0.33823 0.34054 0.34198 0.35537 0.35653 0.36014 0.37722 0.38500 0.39770 0.41019 0.45348 0.47947 0.48588 0.52089 0.67990 0.93868 RFO step: Lambda=-7.89744297D-08. 1 2 0.00098130 0.00000048 0.00000042 0.00000037 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 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 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 2.76778 2.78563 2.44861 2.47073 2.79833 2.62898 2.67030 2.58699 2.61110 2.69535 2.89576 2.07803 2.08349 2.09659 2.10225 2.82353 2.65818 2.05324 2.08632 2.09159 2.07910 2.88670 2.10125 2.10220 2.08812 2.08580 2.08567 1.96586 2.18782 2.24440 1.85035 1.85125 2.15582 2.04860 2.07874 1.97102 1.90069 1.87531 1.90402 1.90397 1.90799 1.87693 1.94240 1.92949 1.92877 1.89796 1.88812 1.94495 2.16763 2.17059 2.19489 1.85976 2.22853 1.91842 2.14303 2.22173 1.93336 1.95624 1.88567 1.88691 1.91364 1.88735 1.88021 1.90878 1.91080 1.93932 1.93871 1.88590 1.92470 1.93118 1.92959 1.89228 1.89218 1.89285 3.04781 0.93303 -1.16571 -3.12904 -1.01929 1.04395 1.67990 -2.48533 -0.42051 -1.41850 0.69945 2.76428 -3.11441 0.02283 -0.00794 3.12931 -0.02526 3.11373 -3.13020 0.00879 0.00373 -3.13351 0.00208 3.14015 -3.10379 0.04095 0.04480 -3.09364 -1.17023 0.95308 3.02311 2.99689 -1.16299 0.90704 0.91371 3.03702 -1.17614 -0.95959 1.14956 -3.05593 2.17710 -1.99693 0.08077 -0.00688 3.13843 3.13204 -0.00583 3.13915 -1.05055 1.04682 1.04865 -3.14105 -1.04368 -1.05142 1.04206 3.13943 0.00000 -0.00003 -0.00005 -0.00008 -0.00001 -0.00004 -0.00004 0.00003 0.00000 -0.00006 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00002 -0.00005 -0.00002 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00002 0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00005 0.00001 -0.00003 0.00003 0.00005 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00015 -0.00015 -0.00001 0.00001 0.00010 0.00004 -0.00014 0.00005 -0.00008 0.00004 0.00000 0.00005 -0.00006 0.00004 0.00001 -0.00005 0.00000 -0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00013 0.00003 0.00010 -0.00002 0.00002 0.00000 0.00004 0.00000 0.00000 0.00007 -0.00005 -0.00007 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00030 -0.00034 -0.00032 -0.00003 -0.00004 -0.00003 -0.00036 -0.00039 -0.00048 -0.00052 -0.00055 -0.00064 -0.00053 -0.00021 -0.00040 -0.00008 0.00035 0.00032 0.00021 0.00018 0.00046 0.00014 -0.00034 -0.00019 0.00009 0.00013 0.00016 0.00020 -0.00016 -0.00012 -0.00012 -0.00008 -0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00088 0.00100 0.00092 0.00124 0.00137 0.00128 0.00010 -0.00006 0.00007 -0.00009 -0.00022 -0.00019 -0.00020 -0.00019 -0.00016 -0.00018 -0.00022 -0.00019 -0.00020 0.00006 -0.00006 -0.00006 -0.00010 -0.00001 -0.00011 0.00001 0.00005 0.00001 -0.00008 -0.00007 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00004 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00010 -0.00011 0.00007 0.00003 -0.00002 0.00000 -0.00003 0.00003 -0.00009 0.00000 0.00010 -0.00024 0.00018 0.00006 -0.00006 0.00007 -0.00008 0.00002 -0.00007 0.00012 0.00001 -0.00008 0.00007 0.00000 -0.00003 0.00003 0.00000 0.00004 -0.00005 -0.00010 0.00005 -0.00004 0.00004 0.00005 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00003 -0.00002 -0.00009 -0.00005 0.00006 -0.00001 0.00008 0.00001 0.00084 0.00081 0.00067 0.00040 0.00037 0.00038 0.00001 -0.00036 -0.00024 0.00021 -0.00016 -0.00003 -0.00004 -0.00008 -0.00021 -0.00025 -0.00018 -0.00003 -0.00001 0.00015 0.00018 0.00022 -0.00008 -0.00001 -0.00034 -0.00052 -0.00033 -0.00051 -0.00066 -0.00061 -0.00049 -0.00043 -0.00038 -0.00026 -0.00047 -0.00041 -0.00030 -0.00019 -0.00017 -0.00017 -0.00023 -0.00022 -0.00021 -0.00004 -0.00011 0.00011 0.00004 0.00066 0.00056 0.00058 0.00064 0.00055 0.00057 0.00067 0.00057 0.00059 0.00004 -0.00005 -0.00009 -0.00012 -0.00002 -0.00009 -0.00004 0.00006 -0.00002 -0.00005 -0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00006 0.00005 -0.00007 0.00003 -0.00001 0.00010 0.00001 -0.00011 -0.00005 -0.00008 0.00015 -0.00024 0.00023 0.00000 -0.00001 0.00007 -0.00013 0.00002 -0.00009 0.00013 -0.00001 -0.00004 0.00005 -0.00013 0.00000 0.00012 -0.00002 0.00006 -0.00004 -0.00006 0.00005 -0.00003 0.00011 -0.00001 -0.00006 -0.00005 0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00006 -0.00002 0.00004 -0.00001 0.00006 -0.00001 0.00053 0.00048 0.00035 0.00037 0.00033 0.00035 -0.00035 -0.00075 -0.00071 -0.00031 -0.00071 -0.00067 -0.00057 -0.00029 -0.00061 -0.00033 0.00017 0.00029 0.00020 0.00032 0.00064 0.00036 -0.00042 -0.00020 -0.00025 -0.00039 -0.00017 -0.00031 -0.00082 -0.00073 -0.00061 -0.00051 -0.00042 -0.00030 -0.00051 -0.00041 -0.00030 0.00069 0.00083 0.00076 0.00101 0.00115 0.00108 0.00006 -0.00017 0.00018 -0.00005 0.00044 0.00037 0.00038 0.00045 0.00038 0.00039 0.00045 0.00038 0.00039 2.76781 2.78558 2.44852 2.47061 2.79831 2.62889 2.67026 2.58705 2.61108 2.69530 2.89574 2.07804 2.08350 2.09660 2.10224 2.82352 2.65819 2.05324 2.08634 2.09161 2.07909 2.88669 2.10126 2.10221 2.08810 2.08581 2.08566 1.96580 2.18787 2.24433 1.85037 1.85125 2.15592 2.04861 2.07863 1.97098 1.90061 1.87546 1.90378 1.90421 1.90799 1.87692 1.94247 1.92936 1.92878 1.89787 1.88825 1.94494 2.16760 2.17064 2.19476 1.85977 2.22865 1.91840 2.14309 2.22169 1.93330 1.95629 1.88563 1.88702 1.91364 1.88729 1.88017 1.90880 1.91082 1.93930 1.93874 1.88590 1.92464 1.93116 1.92963 1.89228 1.89224 1.89284 3.04834 0.93351 -1.16536 -3.12868 -1.01896 1.04430 1.67955 -2.48608 -0.42122 -1.41881 0.69875 2.76360 -3.11498 0.02254 -0.00855 3.12898 -0.02509 3.11402 -3.13000 0.00911 0.00437 -3.13315 0.00166 3.13994 -3.10404 0.04056 0.04463 -3.09395 -1.17105 0.95235 3.02250 2.99638 -1.16341 0.90674 0.91320 3.03660 -1.17643 -0.95889 1.15039 -3.05517 2.17811 -1.99578 0.08184 -0.00683 3.13826 3.13222 -0.00588 3.13959 -1.05018 1.04719 1.04910 -3.14067 -1.04330 -1.05097 1.04245 3.13982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000018 0.003010 0.000981 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.226827e-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 1 1 2 3 4 4 4 5 5 6 7 7 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14 8 13 6 6 7 9 10 9 11 10 8 15 16 17 18 12 11 19 20 21 22 14 23 24 25 26 27 1.4646 1.4741 1.2957 1.3075 1.4808 1.3912 1.4131 1.369 1.3817 1.4263 1.5324 1.0996 1.1025 1.1095 1.1125 1.4941 1.4066 1.0865 1.104 1.1068 1.1002 1.5276 1.1119 1.1124 1.105 1.1038 1.1037 -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 = -0.0001|-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 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 8 7 7 9 9 2 2 3 4 4 4 8 8 15 1 1 1 7 7 17 4 4 5 4 4 6 5 5 10 9 9 9 20 20 21 1 1 1 14 14 23 13 13 13 25 25 26 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 9 10 10 11 3 10 10 8 15 16 15 16 16 7 17 18 17 18 18 5 12 12 6 11 11 10 19 19 20 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 112.6357 125.3529 128.5947 106.017 106.0691 123.5195 117.3764 119.1029 112.9312 108.9018 107.4474 109.0923 109.0897 109.3196 107.5402 111.2913 110.5519 110.5102 108.7449 108.1814 111.4374 124.1963 124.3658 125.7579 106.5566 127.6853 109.9175 122.7866 127.2956 110.7734 112.0845 108.0407 108.1118 109.6435 108.1374 107.7284 109.3649 109.481 111.115 111.08 108.0543 110.2773 110.6485 110.5574 108.4199 108.4142 108.4524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 8 8 8 9 9 9 10 10 10 7 7 10 10 7 7 9 9 11 11 9 9 2 2 3 3 4 4 4 15 15 15 16 16 16 4 4 4 5 5 5 4 4 6 6 1 1 1 23 23 23 24 24 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 8 8 8 13 13 13 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 11 11 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 14 14 14 14 14 14 14 14 7 17 18 14 23 24 8 15 16 8 15 16 5 12 5 12 6 11 6 11 4 12 10 19 4 11 4 11 1 17 18 1 17 18 1 17 18 20 21 22 20 21 22 5 19 5 19 25 26 27 25 26 27 25 26 174.6267 53.4585 -66.7902 -179.2809 -58.4011 59.8139 96.2511 -142.3991 -24.0935 -81.2739 40.0758 158.3815 -178.4427 1.3083 -0.455 179.296 -1.4473 178.4035 -179.3473 0.5034 0.2138 -179.5368 0.1191 179.9171 -177.8343 2.3465 2.5668 -177.2524 -67.0491 54.6075 173.2115 171.709 -66.6344 51.9697 52.3516 174.0082 -67.3877 -54.9804 65.8651 -175.0917 124.7388 -114.4156 4.6275 -0.3945 179.819 179.4525 -0.3341 179.86 -60.1923 59.9781 60.0832 -179.9691 -59.7987 -60.2418 59.7058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10389999999995 AuxInfo=1/0/N:14,12,13,7,8,11,9,10,5,4,6,2,3,1/E:(12,13)/CRV:6.3,7.3,8.3,9.2,12.1,13.1/rA:27OO1O1NN2NCCC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s1s7;s4s5;s4s6;s5s10;s9;s1;s13;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.283228 0.000000 4.875680 2.164073 0.000000 3.128117 3.606875 2.863332 0.000000 4.678061 4.180788 4.555711 2.278998 0.000000 5.140749 1.219377 1.227229 2.549709 3.675279 0.000000 2.346104 4.350368 2.831087 1.473539 3.707448 3.141018 0.000000 1.446362 5.083937 3.538414 2.492045 4.442341 3.937450 1.534116 0.000000 3.407818 4.504860 4.194922 1.394900 1.379978 3.653346 2.570313 3.315059 0.000000 4.382298 2.270708 2.291435 1.419819 2.281729 1.437449 2.579555 3.478354 2.255855 0.000000 5.142758 2.857706 3.629800 2.268979 1.371250 2.560299 3.702988 4.511703 2.212331 1.417676 0.000000 3.062375 5.947682 5.384246 2.532965 2.535260 5.022129 3.113612 3.591521 1.471995 3.680150 3.639797 0.000000 1.454675 7.316046 5.944995 4.415588 5.740949 6.235563 3.703384 2.430804 4.587867 5.546925 6.230876 4.127023 0.000000 2.340893 8.476509 7.187701 5.249761 6.244685 7.387067 4.659729 3.687101 5.080234 6.506830 7.000117 4.190160 1.517418 0.000000 3.272338 3.959517 2.091708 2.129064 4.377843 2.760166 1.123245 2.188569 3.434901 2.724651 4.056020 4.154831 4.527777 5.595899 0.000000 2.361693 5.262452 3.760903 2.121207 4.075031 4.070220 1.119359 2.176938 2.795310 3.388703 4.333785 2.882045 3.796487 4.444942 1.805321 0.000000 2.097182 4.716551 3.502713 2.606169 4.221094 3.705520 2.214306 1.104410 3.342591 3.270733 4.178852 3.834891 2.678008 4.024973 2.792556 3.074547 0.000000 2.087821 5.529617 3.706293 3.404315 5.483871 4.395889 2.190744 1.105634 4.368421 4.249934 5.423695 4.622645 2.706626 4.051802 2.379817 2.713537 1.806487 0.000000 6.182869 2.785057 4.154892 3.322860 2.164398 2.955052 4.719859 5.493272 3.250868 2.241950 1.083014 4.628672 7.213283 8.002697 4.954978 5.384306 5.061459 6.362523 0.000000 2.096510 6.310167 5.450069 2.780589 3.360339 5.285904 2.897920 2.945784 2.149693 4.077157 4.302052 1.112264 3.055171 3.097372 4.014167 2.653060 3.272735 3.920694 5.331973 0.000000 3.555507 6.409634 5.739246 3.005703 3.150544 5.457976 3.388947 4.129067 2.142080 4.179195 4.202929 1.101459 4.719979 4.634088 4.321685 2.821954 4.593159 5.049166 5.175935 1.785036 0.000000 3.841295 6.573337 6.269064 3.417510 2.692717 5.768685 4.157733 4.480082 2.133419 4.362324 3.992776 1.104506 4.653720 4.500915 5.203230 3.982887 4.553471 5.538777 4.845725 1.787911 1.772052 0.000000 2.091949 7.068920 5.929698 4.476034 5.560963 6.094624 4.031551 2.670057 4.596717 5.417038 5.988461 4.324268 1.103857 2.193318 4.851652 4.369461 2.440151 3.067052 6.885115 3.353394 5.116151 4.705300 0.000000 2.087018 7.674419 6.091047 5.018754 6.602470 6.576408 4.054058 2.691417 5.419548 6.096230 6.950119 5.059125 1.104159 2.191853 4.665220 4.158401 3.050248 2.494667 7.926572 4.003351 5.556040 5.681785 1.809232 0.000000 3.321643 9.383815 8.087362 6.275971 7.220179 8.317219 5.666410 4.560747 6.109998 7.484993 7.966121 5.224410 2.171630 1.096253 6.556082 5.495747 4.797404 4.787326 8.939444 4.148168 5.687783 5.430925 2.613740 2.526008 0.000000 2.529986 8.772887 7.347551 5.401476 6.532689 7.625960 4.660668 3.922573 5.267912 6.753392 7.314305 4.260171 2.169395 1.099320 5.546200 4.200424 4.515734 4.195207 8.361833 3.213494 4.441488 4.685299 3.100161 2.576823 1.774847 0.000000 2.653938 8.385520 7.334231 5.079950 5.681782 7.353492 4.790069 4.004829 4.629687 6.311902 6.588674 3.602901 2.175937 1.097439 5.834170 4.576376 4.210211 4.613447 7.556942 2.610190 4.124670 3.684963 2.507322 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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 -18.79342 -18.79294 -18.77970 -14.22801 -14.08824 -14.00501 -9.98849 -9.98754 -9.96614 -9.96004 -9.95814 -9.94656 -9.90183 -9.89790 -1.17306 -1.00107 -0.96749 -0.95910 -0.83875 -0.76661 -0.72724 -0.69646 -0.67866 -0.61303 -0.60354 -0.56737 -0.55556 -0.52008 -0.50659 -0.49643 -0.46747 -0.46198 -0.45036 -0.44547 -0.43529 -0.41701 -0.39661 -0.38626 -0.38246 -0.37220 -0.36262 -0.35219 -0.35153 -0.33503 -0.32723 -0.28805 -0.27424 -0.26528 -0.26249 -0.24345 -0.22982 -0.22673 -0.22361 -0.11697 -0.02836 0.00742 0.03850 0.06534 0.06991 0.07428 0.08688 0.09844 0.10089 0.10815 0.11651 0.12607 0.14158 0.14521 0.14813 0.15770 0.15864 0.16356 0.17326 0.18103 0.18319 0.18999 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13237 0.85939 0.94254 0.90760 1.04995 1.15979 1.21850 0.23312 0.36678 0.41830 1.13260 0.85893 0.98217 0.91061 0.95412 1.35345 1.04252 0.21014 0.41862 0.32076 1.13257 0.85897 0.97678 0.91093 1.14881 1.14299 1.06849 0.32526 0.31176 0.34690 1.15925 0.83095 0.83328 0.71401 1.00032 0.98859 1.08285 0.16322 0.08583 0.33728 1.15985 0.83026 0.89384 0.76854 0.89955 1.11619 0.88382 0.03585 0.25431 0.24826 1.15946 0.83058 0.90023 0.53589 0.98583 1.01521 0.99598 0.09677 0.17851 0.23285 1.17427 0.81420 0.73046 0.68104 0.83386 0.92142 0.89231 0.08414 0.16493 0.13242 1.17441 0.81417 0.75169 0.58989 0.83179 0.82854 0.93454 0.06328 0.09922 0.15261 1.17447 0.81417 0.78451 0.25758 0.89712 0.80744 0.81905 0.00940 0.00473 0.16955 1.17424 0.81425 0.76122 0.25293 0.84114 0.83358 0.91913 -0.00490 -0.02461 0.17194 1.17438 0.81415 0.76807 0.51234 0.93216 0.84345 0.82257 0.17282 0.11102 0.20338 1.17410 0.81430 0.71952 0.73071 0.92113 0.92250 0.92732 0.17809 0.19851 0.20888 1.17441 0.81422 0.75059 0.58117 0.78098 0.93922 0.87233 0.05165 0.11696 0.13023 1.17420 0.81433 0.72750 0.67835 0.91595 0.88514 0.92901 0.19716 0.14998 0.21898 0.49406 0.23408 0.50208 0.25428 0.51473 0.26542 0.51572 0.27151 0.51083 0.20267 0.49321 0.20470 0.50613 0.25471 0.50317 0.23614 0.51788 0.28295 0.51797 0.28271 0.51153 0.27348 0.50940 0.25644 0.51223 0.26101 5.6855 -1.0041 0.7296 5.8194 -84.1219 -94.9668 -80.7745 4.4371 -5.0783 -0.7412 2.4991 -8.3457 5.8466 4.4371 -5.0783 -0.7412 45.9674 13.4423 25.5838 40.5275 -9.3475 2.0778 -2.4724 10.3240 17.3353 -4.0135 -2818.0806 -1283.8930 -245.7214 346.0252 -108.8801 281.2211 8.3706 -49.8878 15.0662 -764.5360 -525.3005 -240.5006 40.5193 -35.3597 92.4744 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 0 186.10389999999995 AuxInfo=1/0/N:14,12,13,7,8,11,9,10,5,4,6,2,3,1/E:(12,13)/CRV:6.3,7.3,8.3,9.2,12.1,13.1/rA:27OO1O1NN2NCCC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s1s7;s4s5;s4s6;s5s10;s9;s1;s13;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.834464 0.000000 4.456785 2.293352 0.000000 2.971729 3.658722 2.888437 0.000000 4.431614 4.223183 4.617412 2.280716 0.000000 4.675175 1.295746 1.307456 2.527186 3.667827 0.000000 2.417881 4.456088 2.871104 1.480810 3.703068 3.170424 0.000000 1.464645 4.944516 3.204043 2.511812 4.530678 3.712430 1.532372 0.000000 3.343929 4.541237 4.223111 1.391199 1.368975 3.625203 2.551906 3.455222 0.000000 4.004688 2.326592 2.357515 1.413061 2.282999 1.426320 2.607708 3.390604 2.239870 0.000000 4.746075 2.882680 3.691031 2.260138 1.381733 2.542848 3.711062 4.488381 2.197824 1.406647 0.000000 3.329879 6.009323 5.420920 2.550379 2.532937 5.016736 3.088019 3.853374 1.494145 3.687496 3.645857 0.000000 1.474093 6.634264 5.290936 4.286598 5.566315 5.584634 3.763426 2.445408 4.645194 5.098656 5.797271 4.621732 0.000000 2.424418 7.710638 6.610290 5.132454 5.920317 6.715671 4.831856 3.760701 5.091609 6.004347 6.418321 4.745874 1.527577 0.000000 3.368584 4.208091 2.348351 2.111166 4.343851 2.947210 1.099644 2.158637 3.349692 2.816736 4.089575 4.017964 4.585613 5.789530 0.000000 2.589904 5.433812 3.919438 2.094618 3.974959 4.171044 1.102538 2.160751 2.657082 3.425991 4.309127 2.650738 4.015079 4.863819 1.796390 0.000000 2.134523 4.282947 2.639279 2.745627 4.632933 3.169095 2.184133 1.109467 3.817940 3.157102 4.302365 4.524718 2.678304 4.085687 2.550513 3.086259 0.000000 2.127617 5.698427 3.679298 3.450822 5.569829 4.463259 2.163648 1.112464 4.424289 4.335153 5.517436 4.653064 2.772663 4.145048 2.429248 2.532948 1.799646 0.000000 5.720984 2.791140 4.229727 3.318524 2.171558 2.948831 4.737516 5.447380 3.238215 2.238605 1.086529 4.634013 6.663799 7.254296 5.019047 5.380385 5.123554 6.473774 0.000000 2.511587 6.388637 5.540192 2.853512 3.277097 5.312891 3.013096 3.357072 2.149765 4.096471 4.256140 1.104033 3.698297 3.720773 4.064319 2.546786 4.117006 4.086984 5.268304 0.000000 3.876679 6.439670 5.677280 2.942563 3.238152 5.397321 3.185556 4.191905 2.168194 4.155731 4.255140 1.106823 5.252418 5.465297 3.944723 2.456749 4.997769 4.806847 5.251430 1.789889 0.000000 4.168545 6.586869 6.297405 3.415349 2.610450 5.731778 4.150979 4.848202 2.112139 4.330212 3.935437 1.100214 5.310130 5.171111 5.069477 3.749001 5.439281 5.689501 4.777183 1.801673 1.787089 0.000000 2.120457 6.120194 4.960247 4.380934 5.574564 5.206757 4.054611 2.689422 4.856633 4.895935 5.586456 5.134064 1.111933 2.189445 4.777177 4.562161 2.443029 3.148478 6.331461 4.344755 5.866127 5.784260 0.000000 2.122315 7.229760 5.615838 4.947298 6.482351 6.133994 4.123628 2.702562 5.458364 5.805064 6.658713 5.371584 1.112439 2.189386 4.786034 4.309542 3.009073 2.561119 7.551342 4.424105 5.840418 6.145830 1.800174 0.000000 3.394587 8.439938 7.357657 6.129045 6.889339 7.507305 5.806224 4.600606 6.136214 6.902604 7.316449 5.835955 2.173579 1.104984 6.708413 5.897417 4.781026 4.874054 8.087921 4.817167 6.567684 6.212023 2.533570 2.534325 0.000000 2.681951 8.338671 7.114943 5.396912 6.211289 7.260977 4.967131 4.061470 5.248312 6.454038 6.869050 4.602997 2.177362 1.103758 5.941731 4.752569 4.635133 4.307952 7.779452 3.509334 5.168063 5.015932 3.107348 2.535878 1.791655 0.000000 2.678794 7.400936 6.610846 4.883856 5.260488 6.499133 4.908458 4.051182 4.620846 5.652951 5.839629 4.323116 2.176158 1.103690 5.932875 4.979809 4.289713 4.677809 6.606848 3.407465 5.195169 4.566527 2.535325 3.106614 1.791535 1.790970 0.000000 0.9281607 0.4565802 0.3653180 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5677 LenP2D= 19152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.45D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 162 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -701.211143228479 -701.228091392403 -0.016948163923 -701.046929372514 0.181162019889 -701.344238826093 -0.297309453579 -701.509937701573 -0.165698875481 -701.523616466111 -0.013678764537 -701.561582074718 -0.037965608607 -701.579049015487 -0.017466940768 -701.579759422484 -0.000710406998 -701.579811763531 -0.000052341047 -701.579816485083 -0.000004721552 -701.579811202430 0.000005282653 -701.579811082473 0.000000119957 -701.579811478620 -0.000000396147 -701.579811520175 -0.000000041556 -701.579811562581 -0.000000042405 -701.579811569833 -0.000000007252 -701.579811570447 -0.000000000614 -701.579811570448 -0.000000000001 -701.579811570473 -0.000000000025 -701.579811570 20 6.991323707395e+02 -3.500354054191e+03 1.169160031588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.23683238e+00 -3.95059981e-01 2.87035212e-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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002610271 -0.005499122 0.002498697 -0.088187155 0.014531908 -0.044522300 0.057511089 0.072776670 0.038116450 -0.010094055 0.004318628 -0.002146194 0.010732467 -0.007647500 0.003711352 0.026391262 -0.074483363 0.005130023 -0.001719737 0.014107804 0.013925409 -0.000075347 -0.000555922 0.009496184 -0.018305180 0.007701668 -0.008549185 -0.000867926 -0.022216571 -0.002217791 0.006583078 0.015436121 0.005073295 0.016944895 -0.011247154 -0.000347456 -0.001038775 -0.004746355 0.006151970 0.008824009 -0.003777717 -0.002116778 0.002760497 -0.015237910 -0.006347598 -0.001046818 0.002850842 -0.010037442 -0.004802269 0.003567815 -0.002283597 -0.001379050 0.004860869 -0.000234137 -0.002355907 -0.000903751 -0.001391335 -0.006839218 0.000328142 0.002659108 -0.000293816 -0.000228163 0.004315612 -0.005069428 0.002300408 0.000108242 0.002716197 0.000644784 -0.005690313 0.004788649 0.002973886 -0.002410011 0.005174789 -0.000477546 -0.003087173 0.000374447 0.003097392 0.002848224 -0.003336968 -0.002475861 -0.002653258 0.088187155 0.019152129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -701.603366489866 -701.603396470133 -0.000029980266 -701.603396234092 0.000000236041 -701.603396424423 -0.000000190332 -701.603396507682 -0.000000083259 -701.603396646120 -0.000000138439 -701.603396648138 -0.000000002017 -701.603396648246 -0.000000000108 -701.603396648251 -0.000000000005 -701.603396648260 -0.000000000009 -701.603396648 10 6.985109427956e+02 -3.496758894423e+03 1.167869047529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 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 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 -18.794548 -18.794484 -18.778584 -14.214177 -14.091356 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13239 0.85940 0.94174 0.92025 1.08314 1.09019 1.23801 0.27490 0.35307 0.39990 1.13277 0.85882 0.99155 0.93450 0.95680 1.35272 0.97304 0.27275 0.44503 0.29374 1.13275 0.85886 0.98644 0.93630 1.08511 1.09982 1.10507 0.34592 0.32614 0.37227 1.15924 0.83096 0.83307 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0.51502 0.29217 0.50773 0.28130 0.50887 0.26523 0.50844 0.26039 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 O O O N N N C C C C C C C C H H H H H H H H H H H H H -0.292986 -0.211707 -0.248673 -0.189657 -0.090932 0.044502 -0.419088 -0.230432 0.265739 0.319791 -0.356032 -0.775104 -0.199621 -0.680065 0.263468 0.234714 0.228412 0.206807 0.289136 0.284427 0.231242 0.267151 0.198058 0.192811 0.210976 0.225897 0.231165 0.00000 1.91642572e+00 -4.60142280e-01 1.02623995e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8711 -1.1696 2.6084 5.6479 -81.8855 -95.1726 -80.0953 5.0185 -5.9695 1.9118 3.8323 -9.4548 5.6225 5.0185 -5.9695 1.9118 12.9839 22.3177 51.9462 23.8549 6.1090 10.9064 -3.6548 5.4996 35.6755 -9.7772 -2337.9692 -1288.3993 -503.7039 207.5189 -131.1802 165.7292 77.7614 -75.4258 92.1159 -664.4437 -494.9561 -287.0957 75.8798 -48.1336 80.4116 0 -701.6033966 4.751E-9 2.321E-5 2.8492267,-7.0294059,4.1801792,3.7311492,-4.4381801,1.4213716 C01 [X(C8H13N3O3)] 1.9164257 -0.4601423 1.0262399 @ 0.000022803 -0.000012629 0.000005293 0.000040329 -0.000011944 0.000031596 -0.000029618 -0.000078033 -0.000012264 -0.000033993 0.000001029 0.000004878 -0.000065820 -0.000008144 0.000037119 0.000014056 0.000036546 0.000016264 0.000017113 -0.000062423 0.000030592 -0.000011128 0.000043063 -0.000038231 0.000063760 0.000046076 -0.000047154 0.000003031 0.000032700 -0.000012967 0.000015844 -0.000020262 -0.000025596 0.000016692 -0.000003162 0.000016730 -0.000006030 0.000010671 0.000015197 -0.000015356 -0.000019160 -0.000011718 0.000006768 0.000029330 -0.000013403 -0.000020962 0.000005059 0.000010423 -0.000009613 -0.000003655 -0.000006911 0.000001123 -0.000019460 0.000005361 0.000000115 0.000008280 0.000000740 0.000007025 0.000005969 -0.000013875 -0.000008110 -0.000006287 0.000001838 -0.000004337 0.000005874 -0.000000417 -0.000002163 0.000002123 -0.000001878 -0.000000697 0.000002823 -0.000003794 -0.000003180 0.000012338 0.000008722 -0.000001019 -0.000001160 -0.000000579 0.000003367 0.000004439 0.000004035 186.10389999999995 AuxInfo=1/0/N:14,12,13,7,8,11,9,10,5,4,6,2,3,1/E:(12,13)/CRV:6.3,7.3,8.3,9.2,12.1,13.1/rA:27OO1O1NN2NCCC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s1s7;s4s5;s4s6;s5s10;s9;s1;s13;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000209345 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.10389999999995 0 1 AuxInfo=1/0/N:14,12,13,7,8,11,9,10,5,4,6,2,3,1/E:(12,13)/CRV:6.3,7.3,8.3,9.2,12.1,13.1/rA:27OO1O1NN2NCCC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s1s7;s4s5;s4s6;s5s10;s9;s1;s13;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18823.inp" -scrdir="/scratch/" chk=000209345-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 000209345 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000150 0.000041 0.038085 0.012725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.779353e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 928.7755397630 166 388 166 53 53 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 27 27 27 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 0 186.10389999999995 AuxInfo=1/0/N:14,12,13,7,8,11,9,10,5,4,6,2,3,1/E:(12,13)/CRV:6.3,7.3,8.3,9.2,12.1,13.1/rA:27OO1O1NN2NCCC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s1s7;s4s5;s4s6;s5s10;s9;s1;s13;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.834464 0.000000 4.456785 2.293353 0.000000 2.971729 3.658722 2.888437 0.000000 4.431614 4.223183 4.617413 2.280717 0.000000 4.675175 1.295746 1.307457 2.527186 3.667826 0.000000 2.417881 4.456088 2.871104 1.480809 3.703068 3.170424 0.000000 1.464644 4.944517 3.204044 2.511812 4.530678 3.712431 1.532372 0.000000 3.343929 4.541237 4.223111 1.391199 1.368975 3.625203 2.551906 3.455222 0.000000 4.004688 2.326592 2.357516 1.413062 2.282999 1.426320 2.607708 3.390605 2.239870 0.000000 4.746074 2.882680 3.691031 2.260138 1.381733 2.542848 3.711061 4.488381 2.197824 1.406646 0.000000 3.329879 6.009322 5.420920 2.550379 2.532937 5.016736 3.088018 3.853374 1.494145 3.687496 3.645856 0.000000 1.474093 6.634265 5.290937 4.286598 5.566316 5.584634 3.763426 2.445408 4.645194 5.098656 5.797271 4.621732 0.000000 2.424418 7.710638 6.610290 5.132453 5.920316 6.715671 4.831855 3.760700 5.091609 6.004347 6.418320 4.745874 1.527576 0.000000 3.368584 4.208091 2.348351 2.111166 4.343851 2.947210 1.099644 2.158638 3.349692 2.816736 4.089576 4.017963 4.585614 5.789530 0.000000 2.589904 5.433812 3.919438 2.094617 3.974959 4.171044 1.102538 2.160751 2.657081 3.425991 4.309127 2.650737 4.015079 4.863819 1.796390 0.000000 2.134523 4.282947 2.639279 2.745626 4.632933 3.169095 2.184132 1.109467 3.817940 3.157102 4.302364 4.524718 2.678305 4.085687 2.550512 3.086259 0.000000 2.127616 5.698427 3.679298 3.450821 5.569829 4.463259 2.163648 1.112464 4.424289 4.335153 5.517436 4.653064 2.772663 4.145047 2.429248 2.532948 1.799646 0.000000 5.720984 2.791140 4.229728 3.318524 2.171558 2.948831 4.737515 5.447380 3.238215 2.238605 1.086529 4.634013 6.663800 7.254296 5.019047 5.380385 5.123554 6.473774 0.000000 2.511588 6.388637 5.540192 2.853511 3.277096 5.312891 3.013096 3.357071 2.149764 4.096470 4.256139 1.104032 3.698298 3.720773 4.064318 2.546785 4.117006 4.086984 5.268304 0.000000 3.876679 6.439670 5.677279 2.942562 3.238151 5.397320 3.185555 4.191905 2.168193 4.155730 4.255139 1.106823 5.252419 5.465297 3.944723 2.456748 4.997768 4.806847 5.251429 1.789888 0.000000 4.168546 6.586869 6.297405 3.415350 2.610450 5.731778 4.150979 4.848203 2.112140 4.330212 3.935437 1.100215 5.310131 5.171111 5.069477 3.749001 5.439281 5.689502 4.777183 1.801673 1.787089 0.000000 2.120457 6.120194 4.960247 4.380933 5.574564 5.206757 4.054610 2.689422 4.856633 4.895935 5.586456 5.134064 1.111934 2.189445 4.777177 4.562161 2.443029 3.148478 6.331461 4.344755 5.866127 5.784261 0.000000 2.122315 7.229760 5.615838 4.947297 6.482351 6.133994 4.123628 2.702562 5.458363 5.805064 6.658712 5.371584 1.112438 2.189386 4.786034 4.309542 3.009073 2.561118 7.551342 4.424105 5.840418 6.145830 1.800174 0.000000 3.394587 8.439938 7.357657 6.129044 6.889338 7.507304 5.806223 4.600606 6.136214 6.902604 7.316449 5.835955 2.173578 1.104984 6.708412 5.897417 4.781026 4.874053 8.087921 4.817167 6.567684 6.212023 2.533570 2.534324 0.000000 2.681950 8.338671 7.114943 5.396911 6.211288 7.260977 4.967131 4.061469 5.248311 6.454038 6.869049 4.602996 2.177361 1.103758 5.941730 4.752569 4.635132 4.307951 7.779452 3.509334 5.168062 5.015932 3.107348 2.535877 1.791655 0.000000 2.678795 7.400936 6.610846 4.883856 5.260489 6.499133 4.908458 4.051182 4.620846 5.652951 5.839628 4.323116 2.176157 1.103689 5.932875 4.979809 4.289713 4.677809 6.606849 3.407466 5.195170 4.566527 2.535325 3.106613 1.791534 1.790970 0.000000 C8H13N3O3 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 0 186.10389999999995 AuxInfo=1/0/N:14,12,13,7,8,11,9,10,5,4,6,2,3,1/E:(12,13)/CRV:6.3,7.3,8.3,9.2,12.1,13.1/rA:27OO1O1NN2NCCC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s1s7;s4s5;s4s6;s5s10;s9;s1;s13;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9281607 0.4565802 0.3653180 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= 6105 NPrTT= 31209 LenC2= 5677 LenP2D= 19152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.45D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -701.219699862169 -701.315438162115 -0.095738299946 -701.435009513129 -0.119571351014 -698.853617564316 2.581391948813 -701.026899140814 -2.173281576498 -701.280037729178 -0.253138588364 -701.564935506105 -0.284897776927 -701.589163061144 -0.024227555039 -701.601038232800 -0.011875171656 -701.603207208012 -0.002168975212 -701.603367723718 -0.000160515705 -701.603390673675 -0.000022949958 -701.603392679760 -0.000002006085 -701.603368803006 0.000023876754 -701.603368972585 -0.000000169579 -701.603368791872 0.000000180713 -701.603368982313 -0.000000190442 -701.603369039468 -0.000000057154 -701.603369041026 -0.000000001559 -701.603369041176 -0.000000000150 -701.603369041183 -0.000000000007 -701.603369041172 0.000000000011 -701.603369041 22 6.985110433199e+02 -3.496759343338e+03 1.167869391214e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407269. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.13D-15 1.19D-09 XBig12= 3.93D+02 1.33D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.13D-15 1.19D-09 XBig12= 3.34D+02 6.53D+00. 81 vectors produced by pass 2 Test12= 7.13D-15 1.19D-09 XBig12= 1.13D+00 9.05D-02. 81 vectors produced by pass 3 Test12= 7.13D-15 1.19D-09 XBig12= 5.57D-04 2.48D-03. 52 vectors produced by pass 4 Test12= 7.13D-15 1.19D-09 XBig12= 1.00D-07 2.50D-05. 6 vectors produced by pass 5 Test12= 7.13D-15 1.19D-09 XBig12= 9.54D-12 7.22D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.19D-09 XBig12= 3.89D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 384 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.972 -16.299 136.636 -17.840 -7.831 95.565 247.180 -48.429 314.260 -68.008 -40.996 188.752 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1189.300S 2017-11-12T10:05:41.000+01:00 -18.79454 -18.79448 -18.77856 -14.21418 -14.09135 -14.01061 -9.99814 -9.99246 -9.96606 -9.96475 -9.95693 -9.95167 -9.91237 -9.89795 -1.10434 -0.97105 -0.94713 -0.94611 -0.84296 -0.76932 -0.72367 -0.69810 -0.68185 -0.62109 -0.60255 -0.56571 -0.55708 -0.52001 -0.49640 -0.47595 -0.46190 -0.46062 -0.44330 -0.43869 -0.43064 -0.41286 -0.39720 -0.39348 -0.38361 -0.36953 -0.36564 -0.36079 -0.34769 -0.33796 -0.32281 -0.28629 -0.26841 -0.26272 -0.25812 -0.24006 -0.23340 -0.23107 -0.22189 -0.13311 -0.03102 0.00497 0.04131 0.05975 0.06747 0.07258 0.07854 0.08943 0.09402 0.10439 0.11622 0.12605 0.13413 0.13896 0.14428 0.15103 0.15519 0.16420 0.16728 0.17266 0.17503 0.18077 0.18685 0.19179 0.19946 0.21786 0.23153 0.24335 0.24477 0.26183 0.26898 0.27067 0.28537 0.29386 0.30204 0.31146 0.31522 0.32585 0.33392 0.34015 0.34959 0.36688 0.36945 0.37772 0.38821 0.41076 0.43771 0.44971 0.46491 0.46879 0.49670 0.51047 0.51824 0.53524 0.54579 0.57745 0.59929 0.60241 0.64857 0.65790 0.66784 0.70179 0.74393 0.75345 0.75888 0.80682 0.82275 0.83559 0.84570 0.87706 0.88725 0.90113 0.91351 0.92149 0.94821 0.95733 0.96993 1.00427 1.01148 1.02286 1.06200 1.07511 1.08886 1.10292 1.13251 1.16554 1.17065 1.22030 1.23587 1.24727 1.26441 1.30886 1.35786 1.41594 1.51444 1.57111 1.71815 1.76732 22.37346 22.41493 22.46781 22.51605 22.58101 22.60879 22.61821 22.62601 31.33612 31.45888 31.51865 41.45743 41.51152 41.55804 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 O O O N N N C C C C C C C C H H H H H H H H H H H H H -0.293080 -0.211723 -0.248678 -0.189698 -0.090910 0.044476 -0.419109 -0.230188 0.265616 0.319880 -0.356006 -0.775083 -0.199559 -0.680162 0.263453 0.234735 0.228372 0.206749 0.289130 0.284422 0.231251 0.267147 0.198061 0.192802 0.210995 0.225912 0.231194 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 O O O N N N C C C C C C C C -0.293080 -0.211723 -0.248678 -0.189698 -0.090910 0.044476 0.079079 0.204934 0.265616 0.319880 -0.066875 0.007737 0.191304 -0.012061 0.00000 -2.06463252e+00 9.99237293e-02 8.15721031e-01 1.35972387e+02 -1.62992621e+01 1.36635721e+02 -1.78400052e+01 -7.83090923e+00 9.55646313e+01 -13.1778 -6.0580 -0.0005 -0.0002 0.0006 3.2727 25.9407 50.4964 51.9668 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 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 25.7627 50.4412 51.9632 65.1415 105.7341 121.7332 147.5869 164.9026 188.1660 212.5336 244.9907 273.7294 296.7236 336.0417 378.4307 402.9788 414.6761 498.5342 537.7671 601.3740 635.1828 676.3114 689.7208 719.9152 753.6416 791.0114 815.9634 866.8921 905.1144 940.5993 971.3723 983.8688 1036.4520 1053.9908 1071.2611 1087.2087 1117.5107 1135.1983 1142.7645 1173.1171 1188.3699 1227.1747 1251.8880 1254.6566 1311.7255 1326.0669 1328.4879 1350.7422 1358.2512 1388.6167 1393.8074 1403.4801 1408.0579 1452.5900 1462.3806 1466.0262 1467.6023 1471.5655 1479.4735 1482.9065 1492.4067 1494.2509 2928.4893 2941.8667 2980.3719 2985.4791 2994.7369 3005.3709 3055.6985 3069.2505 3093.5423 3100.8547 3122.6213 3127.2223 3251.3712 4.2801 2.0253 5.0265 5.2919 4.2934 4.9120 3.3831 1.0438 3.2104 5.0534 1.1383 5.3817 3.7748 2.9268 4.1034 3.1145 3.7549 3.1730 3.9966 4.8290 4.1812 4.8316 7.8671 4.7201 7.1764 2.6108 1.0910 1.4329 2.7253 3.2449 1.9705 1.7761 2.8588 1.5088 4.2097 2.5436 2.4551 1.9010 1.7958 2.5561 1.5652 2.5490 1.4629 1.3470 4.4609 2.2410 2.9831 1.7203 1.3702 1.2602 1.2516 1.4002 3.3333 1.1667 1.0434 2.5348 1.3064 1.1890 1.6292 1.1871 1.7841 1.0826 1.0559 1.0592 1.1068 1.0403 1.0358 1.1012 1.0621 1.0952 1.0991 1.1013 1.1028 1.0984 1.0994 0.0017 0.0030 0.0080 0.0132 0.0283 0.0429 0.0434 0.0167 0.0670 0.1345 0.0403 0.2376 0.1958 0.1947 0.3462 0.2980 0.3804 0.4646 0.6810 1.0290 0.9939 1.3021 2.2050 1.4413 2.4015 0.9625 0.4280 0.6344 1.3155 1.6915 1.0954 1.0129 1.8094 0.9876 2.8464 1.7714 1.8065 1.4434 1.3817 2.0726 1.3023 2.2617 1.3508 1.2493 4.5222 2.3218 3.1019 1.8493 1.4894 1.4317 1.4326 1.6250 3.8937 1.4505 1.3147 3.2098 1.6579 1.5170 2.1011 1.5380 2.3412 1.4242 5.3352 5.4011 5.7924 5.4629 5.4733 5.8599 5.8427 6.0785 6.1971 6.2388 6.3358 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