Gaussian 09 GINC-KIMIK2111 CBGUSER 000150605 EM64L-G09RevD.01 2-Sep-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 218.14729999999992 0 1 AuxInfo=1/0/N:14,17,16,15,13,12,10,9,8,6,7,11,4,3,5,1,2/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:26O1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s1s2;s3;s4s6;s7;s8;s6;s3s4s5;s9s10;s8;s3;s9;s13;s15s16;s10;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12498.inp" -scrdir="/scratch/" chk=000150605.chk nprocshared=8 mem=21GB #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 000150605 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 3 4 4 5 6 6 7 8 8 9 9 10 10 12 13 13 14 14 14 15 15 16 16 17 5 5 6 11 14 7 11 11 7 10 8 9 13 12 15 12 18 19 16 20 21 22 23 17 24 17 25 26 1.2649 1.2648 1.3717 1.3662 1.446 1.3791 1.3135 1.3994 1.3919 1.394 1.4183 1.4185 1.4074 1.4049 1.4034 1.4 1.084 1.0892 1.3938 1.0872 1.0931 1.0919 1.0927 1.3973 1.088 1.3941 1.0862 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 7 1 1 2 3 3 7 4 4 6 7 7 9 8 8 12 6 6 12 3 3 4 9 9 10 8 8 16 3 3 3 21 21 22 9 9 17 13 13 17 15 15 16 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 11 14 14 11 2 11 11 7 10 10 6 8 8 9 13 13 12 15 15 12 18 18 4 5 5 10 19 19 16 20 20 21 22 23 22 23 23 17 24 24 17 25 25 16 26 26 107.8175 125.8367 126.3458 105.2345 120.4006 119.7974 119.8019 104.5477 131.9527 123.4996 110.5203 130.522 118.9577 118.8128 120.7541 120.4331 119.8153 118.463 121.7217 117.0677 122.4117 120.5204 111.88 124.5382 123.5814 121.847 120.0183 118.1347 119.8559 121.0394 119.1048 109.1121 110.1528 108.4657 108.2256 111.3724 109.5092 120.7429 120.5281 118.7289 120.1251 119.9504 119.9246 120.3801 119.7862 119.8337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 11 11 14 14 6 6 14 14 6 6 6 11 11 11 11 11 7 7 1 1 2 2 3 3 10 10 3 3 7 7 4 4 6 6 7 7 13 13 7 7 9 9 8 8 15 15 8 8 12 12 6 6 18 18 8 8 20 20 9 9 24 24 13 13 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 6 6 6 6 11 11 11 11 14 14 14 14 14 14 7 7 11 11 11 11 11 11 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 7 10 7 10 4 5 4 5 21 22 23 21 22 23 6 8 3 5 3 4 3 4 4 8 4 8 12 18 12 18 9 13 9 13 12 15 12 15 16 20 16 20 10 19 10 19 17 24 17 24 9 19 9 19 17 25 17 25 16 26 16 26 15 26 15 26 0.0018 -179.9861 -179.9945 0.0177 -0.0059 -179.8043 179.9903 0.192 -132.647 -13.9772 105.8639 47.3574 166.0272 -74.1317 -0.0062 179.9784 0.0074 179.808 -150.2227 30.0019 29.7597 -150.0156 0.0027 -179.9839 179.9919 0.0053 179.9941 -0.1846 0.0082 179.8295 -179.9924 0.0203 -0.0089 -179.9962 -0.0008 -179.9834 179.9865 0.0039 179.9907 -0.0147 0.0037 179.9982 0.0148 -179.9634 179.9969 0.0186 -0.0067 -179.9989 -179.989 0.0188 -0.0183 179.9604 -179.8431 0.1355 -0.0086 179.9989 179.9968 0.0043 0.0019 -179.9981 179.9942 -0.0057 0.0059 -179.9942 179.9984 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 156 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6582 LenP2D= 22475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.91D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00397 0.01659 0.01909 0.01929 0.01974 0.02028 0.02049 0.02059 0.02075 0.02083 0.02084 0.02100 0.02128 0.02132 0.02144 0.02148 0.02169 0.03138 0.03256 0.07298 0.07772 0.09725 0.14270 0.15905 0.15997 0.16000 0.16001 0.16007 0.16065 0.16181 0.16548 0.20482 0.22017 0.22502 0.22890 0.24400 0.24606 0.24739 0.24996 0.25110 0.26242 0.27809 0.32101 0.34320 0.34534 0.34757 0.34904 0.35041 0.35132 0.35226 0.35269 0.35520 0.37148 0.38241 0.39873 0.40936 0.41566 0.42520 0.44089 0.44687 0.44975 0.45505 0.45586 0.46041 0.46496 0.47562 0.49469 0.51130 0.58089 0.71148 0.76314 RFO step: Lambda=-5.20144298D-08. 1 2 0.00044412 0.00000031 0.00000030 0.00000007 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.42839 2.46764 2.64568 2.66125 2.78818 2.62885 2.54303 2.73893 2.70735 2.69327 2.71786 2.73292 2.69137 2.73584 2.70281 2.63332 2.06749 2.07164 2.64898 2.06831 2.07954 2.08072 2.07953 2.64721 2.07192 2.69731 2.06960 2.06966 1.83550 2.18242 2.26526 1.82329 2.17086 2.06871 2.04361 1.85022 2.29828 2.13469 1.92940 2.24263 2.11115 2.03568 2.15101 2.09650 2.10030 2.06826 2.11463 2.04101 2.13372 2.10846 1.98636 2.14691 2.14991 2.14355 2.05737 2.08226 2.09403 2.07084 2.11831 1.93178 1.88755 1.93192 1.91423 1.88394 1.91453 2.10654 2.07805 2.09860 2.10181 2.09367 2.08770 2.09924 2.09549 2.08845 -0.00006 3.14150 3.14111 -0.00052 0.00000 -3.14145 -3.14113 0.00060 -2.09901 -0.00171 2.09604 1.04204 3.13934 -1.04609 -0.00009 -3.14140 0.00005 3.14151 -3.13986 0.00188 0.00159 -3.13986 0.00009 3.14143 -3.14147 -0.00013 -3.14135 0.00005 0.00020 -3.14158 3.14120 -0.00012 -0.00008 -3.14141 0.00022 -3.14124 3.14156 0.00010 3.14120 -0.00029 -0.00011 3.14158 -0.00016 3.14150 3.14129 -0.00023 -0.00001 3.14144 -3.14147 -0.00002 -0.00005 3.14147 -3.14146 0.00007 0.00004 -3.14147 3.14153 0.00001 -0.00006 3.14155 -3.14151 0.00010 0.00005 -3.14156 3.14156 -0.00005 -0.00009 0.00001 0.00004 -0.00005 -0.00001 0.00003 -0.00002 0.00008 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00001 0.00004 -0.00001 0.00002 0.00004 -0.00007 0.00007 -0.00004 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00005 0.00004 -0.00008 0.00000 0.00005 -0.00004 -0.00002 0.00003 -0.00001 0.00007 -0.00004 0.00004 -0.00002 0.00001 -0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00011 0.00016 0.00007 0.00011 0.00009 -0.00008 -0.00010 0.00112 0.00111 0.00103 0.00134 0.00133 0.00126 0.00014 0.00010 -0.00015 -0.00014 -0.00067 -0.00069 -0.00071 -0.00073 -0.00008 -0.00004 0.00000 0.00004 0.00007 0.00008 -0.00004 -0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00002 0.00009 -0.00012 -0.00007 0.00010 -0.00004 0.00019 0.00002 -0.00004 0.00001 0.00003 0.00001 -0.00003 0.00001 0.00005 0.00000 0.00000 0.00002 0.00000 0.00001 0.00007 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00009 -0.00009 -0.00002 0.00016 0.00002 -0.00017 -0.00002 -0.00002 0.00003 -0.00003 0.00007 -0.00004 0.00003 -0.00004 0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00006 -0.00005 0.00007 -0.00009 0.00002 0.00001 0.00010 -0.00011 0.00001 0.00005 -0.00006 0.00000 0.00007 -0.00009 -0.00004 0.00012 -0.00006 0.00001 0.00004 -0.00005 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00003 -0.00001 -0.00002 0.00010 0.00010 -0.00004 0.00006 -0.00016 -0.00006 0.00028 0.00028 0.00019 0.00042 0.00041 0.00033 -0.00008 -0.00002 0.00008 -0.00002 0.00052 0.00063 0.00074 0.00085 0.00005 0.00000 0.00006 0.00001 0.00005 0.00007 0.00004 0.00006 -0.00010 -0.00009 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00004 -0.00001 0.00005 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00007 -0.00002 -0.00008 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00019 0.00003 0.00012 -0.00013 -0.00006 0.00014 -0.00011 0.00025 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00005 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00005 0.00009 -0.00005 -0.00003 0.00014 0.00004 -0.00019 0.00000 -0.00002 0.00002 -0.00004 0.00007 -0.00003 0.00004 -0.00006 0.00002 -0.00003 -0.00002 0.00004 -0.00001 0.00008 -0.00008 0.00012 -0.00006 -0.00006 0.00000 0.00015 -0.00015 -0.00001 0.00008 -0.00007 0.00007 0.00003 -0.00005 -0.00006 0.00013 -0.00012 0.00001 0.00006 -0.00006 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00002 -0.00012 0.00027 0.00017 0.00006 0.00015 -0.00024 -0.00016 0.00140 0.00139 0.00122 0.00176 0.00175 0.00158 0.00006 0.00008 -0.00008 -0.00016 -0.00016 -0.00007 0.00003 0.00012 -0.00003 -0.00004 0.00006 0.00004 0.00012 0.00015 0.00001 0.00004 -0.00008 -0.00006 -0.00006 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00007 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 2.42820 2.46767 2.64580 2.66112 2.78813 2.62900 2.54292 2.73918 2.70734 2.69326 2.71785 2.73294 2.69139 2.73580 2.70283 2.63338 2.06750 2.07164 2.64900 2.06830 2.07954 2.08076 2.07952 2.64722 2.07192 2.69733 2.06960 2.06967 1.83546 2.18251 2.26521 1.82326 2.17100 2.06876 2.04343 1.85022 2.29826 2.13471 1.92936 2.24270 2.11112 2.03572 2.15095 2.09651 2.10027 2.06824 2.11467 2.04100 2.13380 2.10838 1.98648 2.14685 2.14985 2.14355 2.05752 2.08211 2.09402 2.07092 2.11824 1.93186 1.88758 1.93187 1.91417 1.88407 1.91441 2.10654 2.07811 2.09854 2.10180 2.09368 2.08770 2.09925 2.09547 2.08847 -0.00008 3.14138 3.14137 -0.00036 0.00007 -3.14131 -3.14137 0.00044 -2.09761 -0.00032 2.09726 1.04380 3.14109 -1.04451 -0.00003 -3.14132 -0.00003 3.14135 -3.14002 0.00181 0.00161 -3.13974 0.00007 3.14138 -3.14140 -0.00009 -3.14123 0.00020 0.00020 -3.14155 3.14112 -0.00018 -0.00014 -3.14145 0.00024 -3.14122 3.14156 0.00010 3.14117 -0.00031 -0.00013 3.14158 -0.00013 3.14149 3.14133 -0.00024 0.00000 3.14145 -3.14146 -0.00001 -0.00009 3.14147 -3.14153 0.00003 0.00005 -3.14147 3.14153 0.00001 -0.00008 3.14154 -3.14153 0.00010 0.00006 -3.14157 3.14157 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000015 0.003093 0.000444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.232230e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 5 6 6 7 8 8 9 9 10 10 12 13 13 14 14 14 15 15 16 16 17 5 5 6 11 14 7 11 11 7 10 8 9 13 12 15 12 18 19 16 20 21 22 23 17 24 17 25 26 1.285 1.3058 1.4 1.4083 1.4754 1.3911 1.3457 1.4494 1.4327 1.4252 1.4382 1.4462 1.4242 1.4477 1.4303 1.3935 1.0941 1.0963 1.4018 1.0945 1.1004 1.1011 1.1004 1.4008 1.0964 1.4274 1.0952 1.0952 -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 = 0.0001|-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 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 6 6 11 7 1 1 2 3 3 7 4 4 6 7 7 9 8 8 12 6 6 12 3 3 4 9 9 10 8 8 16 3 3 3 21 21 22 9 9 17 13 13 17 15 15 16 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 11 14 14 11 2 11 11 7 10 10 6 8 8 9 13 13 12 15 15 12 18 18 4 5 5 10 19 19 16 20 20 21 22 23 22 23 23 17 24 24 17 25 25 16 26 26 105.1667 125.0436 129.7897 104.4668 124.3811 118.5285 117.0903 106.0099 131.6815 122.3085 110.5466 128.4934 120.96 116.6358 123.2438 120.1204 120.3384 118.5023 121.1593 116.941 122.2532 120.8057 113.81 123.009 123.181 122.8163 117.8788 119.305 119.9791 118.6505 121.3704 110.6831 108.1485 110.6909 109.6775 107.9419 109.6947 120.6956 119.0636 120.2408 120.4248 119.9587 119.6165 120.2777 120.063 119.6593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 11 11 14 14 6 6 14 14 6 6 6 11 11 11 11 11 7 7 1 1 2 2 3 3 10 10 3 3 7 7 4 4 6 6 7 7 13 13 7 7 9 9 8 8 15 15 8 8 12 12 6 6 18 18 8 8 20 20 9 9 24 24 13 13 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 6 6 6 6 11 11 11 11 14 14 14 14 14 14 7 7 11 11 11 11 11 11 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 7 10 7 10 4 5 4 5 21 22 23 21 22 23 6 8 3 5 3 4 3 4 4 8 4 8 12 18 12 18 9 13 9 13 12 15 12 15 16 20 16 20 10 19 10 19 17 24 17 24 9 19 9 19 17 25 17 25 16 26 16 26 15 26 15 -0.0033 179.9946 179.9721 -0.03 0.0002 -179.9921 -179.9736 0.0341 -120.2645 -0.0979 120.0944 59.7046 179.8712 -59.9365 -0.005 -179.9889 0.003 179.9953 -179.9009 0.1075 0.0909 -179.9007 0.0053 179.9906 -179.9928 -0.0075 -179.9863 0.0029 0.0113 -179.9995 179.9776 -0.007 -0.0048 -179.9894 0.0128 -179.9796 179.998 0.0055 179.9778 -0.0163 -0.0063 179.9996 -0.0094 179.9945 179.9829 -0.0133 -0.0006 179.9911 -179.993 -0.0013 -0.0029 179.9932 -179.9922 0.0039 0.0022 -179.9931 179.9961 0.0009 -0.0036 179.9975 -179.9951 0.006 0.0028 -179.9983 179.9981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.14729999999992 AuxInfo=1/0/N:14,17,16,15,13,12,10,9,8,6,7,11,4,3,5,1,2/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:26O1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s1s2;s3;s4s6;s7;s8;s6;s3s4s5;s9s10;s8;s3;s9;s13;s15s16;s10;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195182 0.000000 3.531289 2.860256 0.000000 2.812311 3.474187 2.220196 0.000000 1.264884 1.264803 2.448000 2.391020 0.000000 4.481013 4.157511 1.371686 2.277075 3.563397 0.000000 4.111210 4.404848 2.185908 1.379063 3.497749 1.391938 0.000000 5.325061 5.800144 3.531311 2.540712 4.853298 2.420921 1.418331 0.000000 6.534764 6.728815 4.120743 3.773264 5.916260 2.776008 2.441929 1.418486 0.000000 5.853911 5.357980 2.526165 3.607916 4.899665 1.394037 2.454135 2.849138 2.451343 0.000000 2.305966 2.305949 1.366202 1.313495 1.399399 2.212434 2.139869 3.535725 4.529103 3.587611 0.000000 6.734605 6.525367 3.718779 4.162014 5.915003 2.383147 2.800655 2.442820 1.404860 1.399970 4.529289 0.000000 5.610975 6.490443 4.636287 3.038331 5.419549 3.714745 2.456419 1.407415 2.452630 4.256547 4.283020 3.731605 0.000000 4.192980 2.844945 1.446017 3.611112 3.016617 2.508995 3.597577 4.877301 5.245936 3.153147 2.509805 4.530366 6.053930 0.000000 7.736585 8.075346 5.519453 4.958106 7.213899 4.179347 3.716350 2.424731 1.403445 3.739204 5.848176 2.452885 2.800328 6.643787 0.000000 6.979449 7.875280 5.906515 4.429843 6.813186 4.844925 3.725965 2.424143 2.819805 5.093276 5.658794 4.224547 1.393770 7.286972 2.422088 0.000000 7.926370 8.573367 6.272316 5.220729 7.595714 5.028816 4.212432 2.794151 2.434559 4.885885 6.317124 3.728211 2.415921 7.537798 1.397315 1.394140 0.000000 6.393915 5.584801 2.893965 4.452409 5.341248 2.176775 3.440199 3.933111 3.430810 1.084004 4.163619 2.162490 5.340506 2.998956 4.613296 6.149473 5.848252 0.000000 7.785267 7.465911 4.639863 5.248649 6.929072 3.367469 3.889764 3.431405 2.165846 2.141081 5.559337 1.089166 4.614579 5.254945 2.699337 4.870405 4.091074 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31.31687 31.47924 31.54555 41.46036 41.56310 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79784 -18.79584 -14.22008 -14.09452 -14.01853 -10.02071 -9.96728 -9.95731 -9.94870 -9.93503 -9.93095 -9.92931 -9.92873 -9.91725 -9.91473 -9.91381 -9.91102 -1.14339 -1.00185 -0.96873 -0.86693 -0.82634 -0.78653 -0.75707 -0.71231 -0.70712 -0.68871 -0.65457 -0.60496 -0.58059 -0.56275 -0.53910 -0.51100 -0.50335 -0.49540 -0.48308 -0.46332 -0.45688 -0.44885 -0.43534 -0.42884 -0.40356 -0.39916 -0.39685 -0.38595 -0.38449 -0.36597 -0.35841 -0.32045 -0.31616 -0.31397 -0.28654 -0.26857 -0.26682 -0.26534 -0.24744 -0.23201 -0.22899 -0.21064 -0.13643 -0.08212 -0.05169 -0.02690 0.00232 0.04764 0.06031 0.06926 0.08486 0.09874 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0.01388 0.00360 -0.00912 0.01805 0.00218 0.00468 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13274 0.85882 0.99202 0.92758 1.34703 0.91914 1.03154 0.42451 0.20461 0.32864 1.13268 0.85889 0.98468 0.92860 1.08646 1.18929 1.04058 0.29786 0.34694 0.34093 1.15910 0.83101 0.83117 0.67054 1.00029 0.98645 1.13971 0.07808 0.07326 0.40036 1.15970 0.83031 0.88483 0.74102 0.90830 1.16361 0.87386 -0.12650 0.26263 0.26565 1.15949 0.83060 0.89416 0.57426 1.00623 0.98143 0.99181 0.15200 0.09983 0.24490 1.17423 0.81384 0.76566 0.26590 0.82346 0.98212 0.84190 -0.09741 -0.10219 0.19669 1.17420 0.81375 0.75881 0.39383 0.93303 0.87981 0.83779 -0.05814 0.20588 0.22795 1.17426 0.81371 0.75565 0.43468 0.92149 0.94043 0.78699 -0.14628 -0.17224 0.20237 1.17425 0.81378 0.75865 0.38446 0.93977 0.92593 0.79222 -0.19062 -0.27284 0.20313 1.17428 0.81408 0.74489 0.53190 0.92286 0.93375 0.79763 0.10167 0.13680 0.25080 1.17409 0.81422 0.77423 0.18938 0.86758 0.84250 0.93076 -0.03501 0.17893 0.18836 1.17436 0.81396 0.75382 0.56671 0.93093 0.94126 0.74957 0.18036 0.10532 0.24067 1.17434 0.81398 0.75374 0.54973 0.94181 0.94208 0.74773 0.10370 0.15926 0.22283 1.17417 0.81433 0.73742 0.70581 0.88721 0.85130 0.98484 0.12638 0.12920 0.22185 1.17434 0.81398 0.75264 0.54861 0.92781 0.94460 0.75845 0.08366 0.18768 0.24570 1.17438 0.81408 0.75594 0.52196 0.93125 0.94638 0.74757 -0.01159 0.11998 0.23951 1.17437 0.81411 0.75566 0.51768 0.94946 0.92217 0.75470 0.14976 -0.03572 0.23883 0.51786 0.23827 0.51778 0.23259 0.51553 0.20047 0.51173 0.23165 0.51573 0.25463 0.51100 0.21674 0.51972 0.23163 0.51977 0.23905 0.51982 0.24321 4.1114 5.5106 0.2438 6.8797 -101.7151 -89.6541 -100.1217 -14.6193 -1.7504 2.2835 -4.5515 7.5095 -2.9581 -14.6193 -1.7504 2.2835 141.4326 20.7476 -0.6669 25.1043 37.7815 9.5166 -16.3638 -3.9654 -3.3969 -5.1159 -4346.2194 -1141.1729 -126.5263 -139.0084 -53.7010 -50.4196 12.4679 3.1368 -5.5026 -861.3874 -754.5163 -244.5505 23.0284 12.8624 13.2284 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 0 218.14729999999992 AuxInfo=1/0/N:14,17,16,15,13,12,10,9,8,6,7,11,4,3,5,1,2/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:26O1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s1s2;s3;s4s6;s7;s8;s6;s3s4s5;s9s10;s8;s3;s9;s13;s15s16;s10;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291654 0.000000 3.653295 2.811290 0.000000 2.799607 3.601415 2.307450 0.000000 1.285048 1.305819 2.511538 2.458975 0.000000 4.568229 4.164215 1.400033 2.320940 3.628050 0.000000 4.141604 4.493258 2.262530 1.391129 3.568824 1.432669 0.000000 5.336422 5.919270 3.632956 2.548408 4.933137 2.498210 1.438228 0.000000 6.583894 6.818309 4.197854 3.793243 6.001398 2.824336 2.454580 1.446200 0.000000 5.987170 5.381304 2.577812 3.671886 5.000032 1.425219 2.503289 2.934440 2.494888 0.000000 2.351834 2.351522 1.408272 1.345714 1.449381 2.230468 2.163686 3.574378 4.565926 3.640328 0.000000 6.822079 6.561059 3.762982 4.196061 5.995673 2.402646 2.822478 2.510491 1.447745 1.393494 4.560274 0.000000 5.618264 6.682214 4.775135 3.086553 5.534019 3.820058 2.518469 1.424211 2.487379 4.358217 4.362704 3.810759 0.000000 4.423253 2.771081 1.475444 3.738765 3.143156 2.551321 3.696579 4.999485 5.332129 3.198210 2.611448 4.569846 6.214722 0.000000 7.805265 8.208890 5.625586 5.009726 7.331100 4.254555 3.762531 2.472096 1.430265 3.794389 5.917715 2.506875 2.843520 6.752746 0.000000 6.998124 8.073449 6.041371 4.484416 6.935202 4.944227 3.785293 2.447146 2.850623 5.181601 5.741880 4.298329 1.401778 7.438473 2.452747 0.000000 7.982449 8.752350 6.399077 5.285247 7.727379 5.120096 4.272992 2.836259 2.460403 4.954848 6.403361 3.787921 2.455362 7.671013 1.400843 1.427355 0.000000 6.565354 5.585959 2.942553 4.532602 5.454089 2.211902 3.501800 4.028480 3.485533 1.094071 4.230887 2.168036 5.452136 3.031347 4.673996 6.245712 5.921444 0.000000 7.896466 7.513757 4.702502 5.291828 7.029097 3.404719 3.918385 3.486626 2.186788 2.153846 5.608324 1.096266 4.671778 5.312689 2.712411 4.912660 4.108432 2.490428 0.000000 4.941821 6.323361 4.850909 2.782282 5.085071 4.173073 2.748135 2.172808 3.470514 4.993463 4.127702 4.680743 1.094502 6.325994 3.937910 2.181807 3.456611 6.074170 5.622487 0.000000 4.412208 2.571947 2.129517 4.159608 3.169212 3.268263 4.289958 5.616920 6.015659 3.948029 2.958745 5.291780 6.768393 1.100443 7.428029 8.019396 8.308029 3.756771 6.025017 6.802169 0.000000 5.460429 3.869898 2.097937 4.381499 4.194012 2.624209 3.993573 5.108779 5.134463 2.734703 3.453502 4.120759 6.443748 1.101072 6.501037 7.544498 7.569889 2.232692 4.682621 6.731512 1.799814 0.000000 4.415603 2.573535 2.129614 4.160596 3.171715 3.267424 4.289933 5.616481 6.014370 3.946133 2.960185 5.289903 6.768332 1.100442 7.426543 8.018926 8.306927 3.754249 6.022728 6.802700 1.779897 1.800003 0.000000 8.750474 8.971342 6.275992 5.952058 8.184742 4.876679 4.636257 3.465263 2.184340 4.117401 6.746273 2.726442 3.939932 7.254180 1.096412 3.448927 2.170611 4.810204 2.470555 5.034317 7.944877 6.847120 7.942949 0.000000 7.458972 8.767100 6.940721 5.170335 7.564544 5.929527 4.680463 3.441044 3.945745 6.255070 6.486186 5.393473 2.167416 8.372612 3.439274 1.095184 2.186739 7.326696 5.988627 2.518490 8.920049 8.548083 8.919782 4.346633 0.000000 9.031573 9.846286 7.483131 6.363306 8.811860 6.186266 5.368189 3.931414 3.452960 5.922883 7.496549 4.672094 3.441752 8.733617 2.167719 2.187230 1.095215 6.836492 4.806379 4.357245 9.372902 8.587209 9.371645 2.501685 2.510545 0.000000 1.0839742 0.2969618 0.2334458 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6547 LenP2D= 22291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.03D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -775.894108396521 -775.400130831058 0.493977565463 -774.375060772424 1.025070058633 -776.072795795787 -1.697735023363 -776.281805271125 -0.209009475338 -776.247248835914 0.034556435211 -776.283998467143 -0.036749631229 -776.301821348059 -0.017822880916 -776.302132508450 -0.000311160391 -776.302194790566 -0.000062282116 -776.302201512742 -0.000006722176 -776.302240687876 -0.000039175134 -776.302240834006 -0.000000146130 -776.302240919061 -0.000000085054 -776.302241044640 -0.000000125580 -776.302241052549 -0.000000007909 -776.302241052873 -0.000000000324 -776.302241053370 -0.000000000497 -776.302241053421 -0.000000000052 -776.302241053434 -0.000000000013 -776.302241053 20 7.740354432806e+02 -4.071996433493e+03 1.390784356031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327067. IVT= 127266 IEndB= 127266 NGot= 2818572288 MDV= 2660620762 LenX= 2660620762 LenY= 2660584977 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61755886e+00 2.16804384e+00 9.59247272e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.008390347 -0.033456343 0.016507800 -0.027316991 0.038257471 -0.023376695 -0.021506269 0.029161023 0.001010021 0.024399240 -0.035661478 0.000905410 -0.013633949 -0.016603365 0.006739611 -0.010268430 0.006302665 -0.000001417 0.011779339 -0.013449766 -0.001027589 -0.007082307 -0.024576269 -0.001323895 0.004480390 -0.005515271 -0.000190580 0.019462931 0.015393608 0.001118841 0.013961095 0.002411080 0.000270854 -0.022052307 0.028033139 0.001142998 0.006188585 -0.011110306 -0.000359727 -0.004827820 0.006842284 -0.000797453 0.020026271 -0.004609547 -0.000171333 -0.008599119 -0.015663490 -0.000461501 0.013718527 0.016423824 0.000454764 -0.002340650 0.006454845 0.000060785 0.004172576 0.002423265 -0.000121444 -0.006564179 -0.000846078 0.000029406 -0.007777418 0.001711440 -0.000059454 0.004003419 0.004614615 0.001594805 -0.008370508 0.003659223 -0.001916343 0.001516253 0.005894967 0.000206672 0.002134429 -0.005811767 -0.000200674 0.006106544 -0.000279769 -0.000033862 0.038257471 0.012920375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -776.322037676236 -776.322061143809 -0.000023467573 -776.322059220845 0.000001922964 -776.322061370778 -0.000002149933 -776.322061363822 0.000000006955 -776.322061397713 -0.000000033891 -776.322061397867 -0.000000000154 -776.322061397931 -0.000000000065 -776.322061397923 0.000000000008 -776.322061398 9 7.727882995433e+02 -4.032141118315e+03 1.371741079787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327067. IVT= 127266 IEndB= 127266 NGot= 2818572288 MDV= 2660620762 LenX= 2660620762 LenY= 2660584977 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799710 -18.797074 -14.215449 -14.100328 -14.026420 -10.025583 -9.976876 -9.960885 -9.958022 -9.940826 -9.937293 -9.937055 -9.936632 -9.923464 -9.921824 -9.921555 -9.918149 -1.110240 -0.978227 -0.952620 -0.857608 -0.813352 -0.771307 -0.742325 -0.706078 -0.699138 -0.683985 -0.647828 -0.595127 -0.575003 -0.557011 -0.535235 -0.505520 -0.498683 -0.482482 -0.477129 -0.461901 -0.448568 -0.438149 -0.433978 -0.422514 -0.402052 -0.398144 -0.390753 -0.388128 -0.385805 -0.363475 -0.351117 -0.324588 -0.315340 -0.310675 -0.285241 -0.265713 -0.261373 -0.256855 -0.254125 -0.234559 -0.228700 -0.213545 -0.140254 -0.083828 -0.057127 -0.032974 -0.003844 0.036910 0.050563 0.059113 0.071627 0.085501 0.094179 0.099585 0.115138 0.122475 0.123711 0.132273 0.140161 0.140783 0.148880 0.167924 0.170497 0.193198 0.196481 0.199422 0.209855 0.217491 0.230005 0.237070 0.246027 0.248769 0.251939 0.263085 0.282362 0.287683 0.290018 0.292480 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15.955735 15.955859 15.954234 2.471925 1.838669 2.784843 2.059002 1.538403 1.649275 1.863679 1.653105 1.754672 1.647794 1.837394 1.583708 1.645836 1.668088 1.692932 1.643325 1.864684 1.488650 1.796368 1.303382 1.856711 1.357357 2.157342 1.514145 1.413017 1.323999 1.052733 1.342056 1.364141 1.393745 1.073098 1.525587 1.422006 1.176153 1.351792 2.431877 1.325278 2.403941 1.999038 2.543352 1.399912 1.356917 2.485948 1.530312 1.589355 1.789099 1.873977 1.740454 2.437359 1.644284 2.261812 1.684082 1.311907 1.498336 1.499996 1.855023 1.204687 1.722781 1.687000 1.985585 0.927025 1.758821 1.518726 1.223300 1.484790 1.385133 1.616697 1.845416 1.632546 1.827217 1.642353 1.619455 1.267119 1.931742 1.357055 1.602647 1.300544 2.278016 2.039543 1.396235 1.863955 1.871730 1.680192 2.137592 1.410675 2.042074 1.932855 1.432578 1.670132 2.259507 1.507184 1.954528 2.127479 2.100415 1.569361 2.251061 2.448822 1.494666 2.096541 2.481440 3.010211 1.567708 2.540108 1.876705 2.389428 2.461082 2.043784 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13279 0.85877 0.99592 0.93445 1.37113 0.86976 1.03596 0.43514 0.17807 0.35993 1.13276 0.85885 0.98815 0.93791 1.07330 1.15343 1.06052 0.30639 0.32601 0.39384 1.15920 0.83100 0.82882 0.71203 0.98315 0.96791 1.12578 0.09273 0.09325 0.40546 1.15982 0.83020 0.89268 0.76642 0.89781 1.14147 0.86524 -0.09859 0.26177 0.27324 1.15962 0.83055 0.89234 0.62409 0.98322 0.95711 0.98433 0.14838 0.03359 0.31009 1.17432 0.81391 0.76271 0.32516 0.80787 0.96009 0.82870 -0.10734 -0.09770 0.20495 1.17428 0.81379 0.75728 0.44483 0.91988 0.86454 0.82778 -0.06319 0.18863 0.23573 1.17432 0.81377 0.75353 0.46774 0.90731 0.92862 0.78101 -0.15867 -0.19703 0.20734 1.17434 0.81383 0.75370 0.45657 0.92356 0.90641 0.77950 -0.17480 -0.27768 0.21220 1.17432 0.81410 0.74573 0.53984 0.91716 0.92418 0.79414 0.08951 0.12106 0.25255 1.17426 0.81423 0.77429 0.25066 0.84482 0.81250 0.91223 -0.04203 0.17199 0.19805 1.17440 0.81399 0.75402 0.57303 0.92946 0.92568 0.74611 0.17218 0.11001 0.24379 1.17437 0.81401 0.75354 0.55810 0.93628 0.93234 0.74724 0.10654 0.15182 0.22651 1.17424 0.81433 0.73751 0.71304 0.89132 0.81996 0.98157 0.12800 0.12494 0.22760 1.17438 0.81400 0.75287 0.56015 0.91625 0.94092 0.75427 0.08557 0.17947 0.24922 1.17442 0.81412 0.75571 0.53649 0.92105 0.93619 0.74328 -0.00769 0.11646 0.24309 1.17441 0.81415 0.75505 0.53345 0.94163 0.91220 0.75080 0.14499 -0.03243 0.24257 0.51333 0.24867 0.51451 0.24182 0.51166 0.20702 0.50706 0.22394 0.51322 0.26657 0.50707 0.22392 0.51578 0.24004 0.51526 0.24868 0.51547 0.25183 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 O O N N N C C C C C C C C C C C C H H H H H H H H H -0.171917 -0.231143 -0.199343 0.009942 0.076672 0.327313 -0.163561 0.322082 0.432372 -0.372592 0.088997 -0.442687 -0.400747 -0.612521 -0.427094 -0.233113 -0.236826 0.238007 0.243671 0.281323 0.268997 0.220215 0.269005 0.244184 0.236058 0.232707 0.00000 1.71154609e+00 2.18683623e+00 5.46902536e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3503 5.5584 0.1390 7.0598 -101.9364 -89.8622 -100.0142 -14.8722 -0.3746 0.2625 -4.6655 7.4087 -2.7432 -14.8722 -0.3746 0.2625 152.3981 29.2924 -0.8038 27.4723 38.7893 0.8813 -20.5543 -4.2270 0.7825 1.1467 -4491.9308 -1213.7444 -109.9109 -132.8700 -4.0386 -56.6439 -11.0655 0.9804 -16.0298 -889.4624 -761.1303 -253.4582 -3.0602 -2.5542 21.8588 0 -776.3220614 7.489E-9 3.462E-5 -3.4686734,5.5082106,-2.0395371,-11.0571187,-0.2784843,0.1951296 C01 [X(C12H9N3O2)] 1.7115461 2.1868362 0.0546903 @ 0.000023423 0.000077420 -0.000006758 0.000013142 0.000020174 -0.000011096 -0.000067422 -0.000029177 0.000010020 -0.000060180 -0.000015518 0.000016137 -0.000092494 -0.000164019 0.000019119 0.000057792 0.000010690 0.000009360 0.000022477 -0.000020449 -0.000015403 0.000009568 0.000018817 -0.000003208 0.000000397 0.000031074 0.000000000 -0.000051897 0.000002113 -0.000002766 0.000114155 0.000087212 -0.000013423 0.000044256 -0.000034503 -0.000003229 -0.000034701 0.000008167 0.000002591 -0.000023494 -0.000053358 0.000015742 -0.000011834 0.000016820 0.000000553 0.000022781 -0.000002482 -0.000000390 0.000005431 -0.000006127 -0.000001591 0.000006212 0.000005467 0.000000468 -0.000021504 0.000018406 -0.000000918 0.000015192 -0.000004377 0.000000366 0.000009416 0.000000960 0.000003095 -0.000004648 0.000014108 -0.000006688 0.000007134 0.000000069 -0.000011665 0.000006722 0.000001249 -0.000000208 0.000003866 0.000002423 0.000000159 0.000006211 0.000014841 -0.000000268 218.14729999999992 AuxInfo=1/0/N:14,17,16,15,13,12,10,9,8,6,7,11,4,3,5,1,2/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:26O1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s1s2;s3;s4s6;s7;s8;s6;s3s4s5;s9s10;s8;s3;s9;s13;s15s16;s10;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000150605 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H9N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:14,17,16,15,13,12,10,9,8,6,7,11,4,3,5,1,2/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:26O1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s1s2;s3;s4s6;s7;s8;s6;s3s4s5;s9s10;s8;s3;s9;s13;s15s16;s10;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13956.inp" -scrdir="/scratch/" chk=000150605-Freq.chk nprocshared=8 mem=21GB #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 000150605 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000171 0.000039 0.004925 0.001117 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.622460e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1111.2896851268 188 444 188 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 218.14729999999992 AuxInfo=1/0/N:14,17,16,15,13,12,10,9,8,6,7,11,4,3,5,1,2/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:26O1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s1s2;s3;s4s6;s7;s8;s6;s3s4s5;s9s10;s8;s3;s9;s13;s15s16;s10;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291654 0.000000 3.653295 2.811289 0.000000 2.799607 3.601415 2.307450 0.000000 1.285048 1.305819 2.511537 2.458975 0.000000 4.568229 4.164215 1.400033 2.320940 3.628050 0.000000 4.141604 4.493258 2.262530 1.391128 3.568823 1.432670 0.000000 5.336422 5.919270 3.632956 2.548408 4.933137 2.498209 1.438228 0.000000 6.583894 6.818309 4.197855 3.793242 6.001398 2.824336 2.454581 1.446199 0.000000 5.987169 5.381304 2.577813 3.671885 5.000032 1.425218 2.503289 2.934440 2.494888 0.000000 2.351834 2.351522 1.408271 1.345715 1.449380 2.230468 2.163686 3.574379 4.565926 3.640327 0.000000 6.822079 6.561059 3.762982 4.196061 5.995672 2.402646 2.822478 2.510491 1.447745 1.393494 4.560273 0.000000 5.618264 6.682213 4.775135 3.086553 5.534019 3.820058 2.518469 1.424211 2.487379 4.358217 4.362704 3.810759 0.000000 4.423253 2.771081 1.475444 3.738765 3.143155 2.551322 3.696579 4.999486 5.332129 3.198210 2.611448 4.569846 6.214722 0.000000 7.805264 8.208890 5.625587 5.009725 7.331099 4.254555 3.762531 2.472095 1.430265 3.794389 5.917715 2.506875 2.843520 6.752747 0.000000 6.998123 8.073449 6.041371 4.484416 6.935201 4.944226 3.785292 2.447146 2.850623 5.181600 5.741880 4.298328 1.401778 7.438473 2.452747 0.000000 7.982449 8.752351 6.399077 5.285247 7.727379 5.120096 4.272992 2.836259 2.460403 4.954848 6.403362 3.787921 2.455362 7.671013 1.400844 1.427355 0.000000 6.565354 5.585959 2.942554 4.532602 5.454089 2.211902 3.501800 4.028480 3.485533 1.094071 4.230886 2.168036 5.452136 3.031348 4.673996 6.245712 5.921444 0.000000 7.896466 7.513757 4.702502 5.291828 7.029097 3.404719 3.918386 3.486626 2.186788 2.153847 5.608324 1.096266 4.671779 5.312689 2.712412 4.912661 4.108432 2.490428 0.000000 4.941820 6.323360 4.850909 2.782282 5.085070 4.173073 2.748135 2.172808 3.470514 4.993462 4.127703 4.680743 1.094502 6.325994 3.937910 2.181807 3.456612 6.074170 5.622487 0.000000 4.412208 2.571947 2.129517 4.159607 3.169211 3.268263 4.289958 5.616920 6.015659 3.948028 2.958744 5.291780 6.768392 1.100443 7.428028 8.019395 8.308028 3.756771 6.025016 6.802168 0.000000 5.460428 3.869898 2.097937 4.381498 4.194011 2.624210 3.993573 5.108779 5.134463 2.734703 3.453501 4.120760 6.443748 1.101072 6.501037 7.544498 7.569889 2.232692 4.682621 6.731512 1.799814 0.000000 4.415603 2.573535 2.129614 4.160596 3.171715 3.267425 4.289933 5.616482 6.014370 3.946133 2.960184 5.289903 6.768332 1.100442 7.426543 8.018926 8.306927 3.754249 6.022728 6.802699 1.779898 1.800003 0.000000 8.750474 8.971343 6.275993 5.952058 8.184742 4.876679 4.636257 3.465263 2.184340 4.117401 6.746273 2.726442 3.939932 7.254181 1.096412 3.448927 2.170611 4.810204 2.470555 5.034317 7.944877 6.847121 7.942949 0.000000 7.458971 8.767100 6.940720 5.170334 7.564544 5.929526 4.680462 3.441043 3.945744 6.255070 6.486186 5.393472 2.167416 8.372612 3.439274 1.095183 2.186739 7.326696 5.988627 2.518490 8.920049 8.548083 8.919781 4.346632 0.000000 9.031572 9.846286 7.483130 6.363305 8.811860 6.186265 5.368189 3.931413 3.452959 5.922883 7.496549 4.672093 3.441752 8.733617 2.167718 2.187230 1.095215 6.836492 4.806379 4.357245 9.372901 8.587209 9.371645 2.501684 2.510545 0.000000 C12H9N3O2 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 0 218.14729999999992 AuxInfo=1/0/N:14,17,16,15,13,12,10,9,8,6,7,11,4,3,5,1,2/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:26O1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s1s2;s3;s4s6;s7;s8;s6;s3s4s5;s9s10;s8;s3;s9;s13;s15s16;s10;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0839743 0.2969618 0.2334458 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= 7260 NPrTT= 38059 LenC2= 6547 LenP2D= 22291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.03D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -775.910606910836 -775.943255397934 -0.032648487098 -773.740650564095 2.202604833839 -775.896816534985 -2.156165970890 -776.104714778574 -0.207898243589 -776.086681103009 0.018033675565 -776.287766294641 -0.201085191631 -776.316764201956 -0.028997907316 -776.320797560500 -0.004033358544 -776.321866873731 -0.001069313231 -776.321995618504 -0.000128744773 -776.322032111577 -0.000036493073 -776.322034261141 -0.000002149564 -776.322078148317 -0.000043887176 -776.322077299336 0.000000848981 -776.322078594667 -0.000001295331 -776.322078414190 0.000000180477 -776.322078607781 -0.000000193592 -776.322078706356 -0.000000098575 -776.322078706955 -0.000000000599 -776.322078707038 -0.000000000083 -776.322078707048 -0.000000000009 -776.322078707 22 7.727882396681e+02 -4.032141073662e+03 1.371741070160e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327375. IVT= 127574 IEndB= 127574 NGot= 2818572288 MDV= 2660620454 LenX= 2660620454 LenY= 2660584669 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207675. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.40D-15 1.23D-09 XBig12= 1.60D+03 3.33D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.40D-15 1.23D-09 XBig12= 5.26D+02 6.77D+00. 78 vectors produced by pass 2 Test12= 9.40D-15 1.23D-09 XBig12= 2.63D+00 1.42D-01. 78 vectors produced by pass 3 Test12= 9.40D-15 1.23D-09 XBig12= 1.87D-03 6.02D-03. 67 vectors produced by pass 4 Test12= 9.40D-15 1.23D-09 XBig12= 6.27D-07 9.36D-05. 19 vectors produced by pass 5 Test12= 9.40D-15 1.23D-09 XBig12= 5.70D-11 1.11D-06. 2 vectors produced by pass 6 Test12= 9.40D-15 1.23D-09 XBig12= 1.10D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 400 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.111 -0.111 180.808 0.003 0.019 63.298 722.850 -16.332 466.128 0.058 0.143 96.882 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1125.900S Sat Sep 2 22:16:35 2017 -18.79971 -18.79708 -14.21545 -14.10033 -14.02642 -10.02559 -9.97688 -9.96088 -9.95802 -9.94083 -9.93729 -9.93705 -9.93663 -9.92346 -9.92183 -9.92156 -9.91815 -1.11024 -0.97823 -0.95262 -0.85761 -0.81335 -0.77131 -0.74233 -0.70608 -0.69914 -0.68398 -0.64783 -0.59513 -0.57500 -0.55701 -0.53524 -0.50552 -0.49868 -0.48248 -0.47713 -0.46190 -0.44857 -0.43815 -0.43398 -0.42251 -0.40205 -0.39814 -0.39075 -0.38813 -0.38580 -0.36347 -0.35112 -0.32459 -0.31534 -0.31067 -0.28524 -0.26571 -0.26137 -0.25686 -0.25413 -0.23456 -0.22870 -0.21354 -0.14025 -0.08383 -0.05713 -0.03297 -0.00385 0.03691 0.05056 0.05911 0.07163 0.08550 0.09418 0.09958 0.11514 0.12248 0.12371 0.13227 0.14016 0.14078 0.14887 0.16792 0.17050 0.19319 0.19648 0.19943 0.20986 0.21748 0.23000 0.23707 0.24603 0.24877 0.25196 0.26308 0.28235 0.28768 0.29003 0.29248 0.30678 0.31041 0.31907 0.33241 0.33278 0.34122 0.34924 0.35409 0.35868 0.36060 0.36622 0.37743 0.38916 0.39149 0.40501 0.40819 0.42003 0.42630 0.43040 0.43592 0.44344 0.47985 0.48635 0.48914 0.51314 0.53014 0.54110 0.54839 0.55505 0.57140 0.58321 0.58406 0.60289 0.61315 0.62436 0.63614 0.65365 0.65952 0.70037 0.70161 0.70315 0.72175 0.75140 0.76030 0.78435 0.79931 0.81658 0.84668 0.85186 0.88587 0.90838 0.92497 0.94617 0.95114 0.96953 0.98192 0.99645 1.01830 1.06232 1.06330 1.08160 1.12025 1.13712 1.16327 1.18161 1.20974 1.23681 1.26556 1.29492 1.32629 1.38617 1.44323 1.46443 1.48453 1.58487 1.74477 22.24794 22.43428 22.46508 22.52337 22.55978 22.56344 22.58685 22.65414 22.67330 22.72156 22.74387 22.77793 31.31959 31.47118 31.53475 41.45618 41.55195 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 O O N N N C C C C C C C C C C C C H H H H H H H H H -0.171916 -0.231134 -0.199322 0.009941 0.076670 0.327286 -0.163592 0.322109 0.432386 -0.372544 0.088981 -0.442693 -0.400779 -0.612538 -0.427097 -0.233121 -0.236831 0.238008 0.243679 0.281323 0.269000 0.220220 0.269010 0.244186 0.236060 0.232709 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C C C C C C C C -0.171916 -0.231134 -0.199322 0.009941 0.076670 0.327286 -0.163592 0.322109 0.432386 -0.134535 0.088981 -0.199015 -0.119456 0.145692 -0.182911 0.002940 -0.004122 0.00000 -1.67172529e+00 2.21807762e+00 -4.83584950e-04 3.07111067e+02 -1.11125035e-01 1.80807628e+02 3.15148900e-03 1.92389200e-02 6.32977201e+01 -5.3204 -0.0005 -0.0002 0.0005 4.7656 7.3476 34.0067 75.3608 85.1959 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.9921 75.3582 85.1934 136.6351 149.4798 166.3780 203.0435 260.1511 281.9957 303.8228 337.8443 339.2936 419.4478 422.4235 471.2073 507.7406 518.5627 562.7649 595.4423 608.6127 629.7933 689.3606 689.7363 695.5340 710.1245 760.8927 762.9100 800.7548 813.3285 818.6244 870.8159 894.9850 957.2191 975.6940 977.5055 1001.5486 1027.0498 1077.5186 1104.0027 1121.6917 1145.5206 1153.1012 1175.3268 1176.1001 1228.1674 1244.1519 1286.5263 1295.0298 1348.1891 1360.7956 1378.9728 1388.7542 1401.4164 1427.2958 1447.7257 1460.0749 1464.8072 1476.7482 1480.7152 1542.0756 1563.7865 1598.6431 1634.3933 3022.5524 3123.7097 3126.4031 3129.0865 3134.1888 3140.4585 3156.6337 3162.3316 3170.2672 8.1170 6.0232 3.4583 7.5407 1.1366 4.0699 4.3780 6.7736 5.1490 4.0426 5.9291 6.1469 7.7855 3.1003 5.6863 7.1232 3.7202 3.3960 7.8388 7.9801 5.8635 6.0208 11.8934 7.4568 3.3020 7.7148 1.2921 6.7374 3.4203 1.5936 4.9783 1.6162 1.3521 4.8023 1.4103 1.3490 2.2020 3.3051 2.2409 1.3174 1.8091 1.8993 2.9917 1.0953 1.8525 3.1911 2.3567 3.1217 4.5751 8.7081 3.6161 4.0629 5.9513 2.5099 1.9383 1.0402 1.7819 2.0151 1.6295 4.7419 6.3999 7.0472 7.1298 1.0328 1.1023 1.0870 1.1027 1.0878 1.0894 1.0947 1.0965 1.1002 0.0055 0.0202 0.0148 0.0829 0.0150 0.0664 0.1063 0.2701 0.2412 0.2199 0.3987 0.4169 0.8070 0.3260 0.7439 1.0819 0.5894 0.6337 1.6375 1.7416 1.3703 1.6858 3.3337 2.1254 0.9811 2.6316 0.4431 2.5453 1.3331 0.6292 2.2243 0.7627 0.7299 2.6936 0.7939 0.7973 1.3685 2.2609 1.6092 0.9766 1.3987 1.4880 2.4349 0.8926 1.6464 2.9103 2.2982 3.0846 4.8996 9.5007 4.0514 4.6167 6.8864 3.0125 2.3936 1.3065 2.2526 2.5892 2.1050 6.6438 9.2210 10.6114 11.2212 5.5591 6.3372 6.2602 6.3611 6.2959 6.3304 6.4267 6.4607 6.5150 0.5663 0.0892 5.3639 1.6500 0.7421 0.2864 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