Gaussian 09 GINC-KIMIK2029 CBGUSER 000031907 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.15069999999992 0 1 AuxInfo=1/0/N:18,16,17,12,14,15,11,8,7,6,9,10,13,4,5,1,2,3/E:(2,3)(5,6)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6;s1s4s6;s2s5s6;s7;s8s11;s3s4s5;s7;s7;s14;s15;s16s17;s8;s11;s12;s4;s5;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14409.inp" -scrdir="/scratch/" chk=000031907.chk nprocshared=4 mem=7GB #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 000031907 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 11 11 12 14 14 15 15 16 16 17 17 18 9 10 13 9 13 22 10 13 23 8 9 10 11 14 15 12 19 12 20 21 16 24 17 25 18 26 18 27 28 1.2274 1.2275 1.2322 1.3878 1.3933 1.0164 1.3879 1.3932 1.0163 1.3402 1.4863 1.4861 1.4732 1.3856 1.3857 1.4445 1.0874 1.3425 1.0885 1.0661 1.3949 1.0853 1.3949 1.0868 1.3947 1.0862 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 10 10 13 8 8 9 11 11 14 6 6 12 1 1 4 2 2 5 7 7 12 8 8 11 3 3 4 7 7 16 7 7 17 14 14 18 15 15 18 16 16 17 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 13 22 22 13 23 23 9 10 10 14 15 15 12 19 19 4 6 6 5 6 6 12 20 20 11 21 21 4 5 5 16 24 24 17 25 25 18 26 26 18 27 27 17 28 28 127.6599 116.2057 116.1344 127.6494 116.2044 116.1462 118.7859 118.7889 122.4252 119.3316 119.3401 121.3283 123.2803 120.4371 116.2816 123.3176 123.1315 113.5509 123.3103 123.1253 113.5644 124.994 115.3764 119.6152 122.6573 124.8006 112.1911 122.4248 122.425 115.1502 119.3407 123.6383 116.9894 119.3376 121.5257 119.1366 119.994 120.0508 119.9533 119.9917 120.0179 119.9904 120.0078 120.0036 119.9886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 22 22 9 9 22 22 13 13 23 23 10 10 23 23 9 9 10 10 8 8 10 10 8 8 9 9 14 14 15 15 11 11 15 15 11 11 14 14 6 6 19 19 7 7 20 20 7 7 24 24 7 7 25 25 14 14 26 26 15 15 27 27 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 12 19 12 19 1 4 1 4 2 5 2 5 12 20 12 20 16 24 16 24 17 25 17 25 11 21 11 21 8 21 8 21 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 28 -179.8937 0.0435 0.0356 179.9727 179.8906 -0.0655 -0.0387 -179.9948 179.8928 -0.0571 -0.0268 -179.9767 -179.8829 0.0733 0.0368 179.9929 -179.9935 -0.3626 -0.0253 179.6055 -0.1195 179.9432 179.9136 -0.0237 0.1128 -179.9372 -179.9203 0.0297 20.0074 -158.5987 -160.0396 21.3543 179.9796 2.0899 0.0276 -177.8621 -179.9676 0.1208 -0.0156 -179.9272 -179.9959 -7.3364 0.359 173.0186 179.607 6.1129 -1.8416 -175.3357 -0.0234 -179.5367 178.005 -1.5084 -0.0006 179.9975 179.9132 -0.0888 0.0077 -179.8795 179.5215 -0.3657 0.0044 179.8916 -179.9936 -0.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 6996 LenP2D= 23162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.44D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00548 0.01047 0.01332 0.01502 0.01612 0.01695 0.01781 0.01804 0.01818 0.01823 0.01902 0.02099 0.02128 0.02156 0.02157 0.02164 0.02167 0.02172 0.02183 0.02216 0.02232 0.02353 0.02801 0.02882 0.04559 0.13251 0.15972 0.15997 0.16000 0.16000 0.16000 0.16001 0.16007 0.16037 0.16090 0.21737 0.21999 0.22008 0.22198 0.22617 0.23292 0.23445 0.23629 0.24860 0.24984 0.25002 0.25070 0.25851 0.32036 0.33139 0.35018 0.35115 0.35171 0.35241 0.35263 0.35268 0.35342 0.35543 0.37815 0.38850 0.42355 0.42877 0.43779 0.44447 0.44921 0.44934 0.45507 0.46502 0.46731 0.47134 0.47696 0.48026 0.48372 0.56787 0.69056 0.86574 0.90226 0.92086 RFO step: Lambda=-1.40023147D-07. 1 2 0.00111996 0.00000088 0.00000039 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.39157 2.39713 2.37684 2.67232 2.65208 1.93567 2.67734 2.65384 1.93621 2.63199 2.81428 2.80040 2.76039 2.70080 2.69798 2.71235 2.08120 2.61707 2.08204 2.06687 2.65780 2.06912 2.66162 2.07303 2.67962 2.06966 2.67403 2.06941 2.07007 2.21952 2.03773 2.02593 2.22867 2.03149 2.02303 2.03525 2.15268 2.09525 2.14474 2.07174 2.06671 2.23116 1.99739 2.05464 2.08827 2.17435 2.02056 2.07269 2.19790 2.01259 2.21443 2.01804 2.05071 2.10264 2.05068 2.12986 2.14793 2.14548 1.98977 2.10318 2.09405 2.08596 2.11141 2.07919 2.09259 2.10076 2.09094 2.09148 2.09270 2.09471 2.09578 2.09161 2.09513 2.09644 3.14159 -0.00005 0.00011 -3.14152 -3.14135 0.00039 0.00012 -3.14132 3.14091 0.00002 -0.00086 3.14144 3.14136 -0.00037 -0.00005 3.14140 -3.14128 -0.00028 0.00011 3.14111 -0.00058 3.14106 3.14121 -0.00034 0.00132 -3.14104 -3.14048 0.00035 0.00114 -3.14066 -3.14088 0.00050 3.14106 -0.00005 -0.00010 -3.14121 -3.14109 0.00027 0.00009 3.14145 3.14081 -0.00138 -0.00018 3.14082 3.14153 0.00056 0.00015 -3.14082 0.00012 -3.14139 3.14123 -0.00028 -0.00009 3.14143 -3.14145 0.00008 -0.00011 3.14130 3.14139 -0.00038 0.00010 -3.14132 -3.14142 0.00034 0.00002 -0.00004 0.00006 0.00004 0.00001 0.00001 0.00005 0.00003 0.00001 0.00000 0.00003 0.00002 -0.00003 0.00005 0.00006 0.00000 0.00003 0.00005 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00003 0.00000 0.00007 -0.00005 -0.00002 0.00010 -0.00004 -0.00006 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00005 0.00000 0.00001 0.00000 0.00006 0.00007 0.00000 0.00000 0.00003 0.00002 0.00003 0.00002 0.00003 0.00006 0.00006 0.00003 0.00003 0.00001 0.00003 0.00001 0.00004 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00003 -0.00007 0.00008 -0.00001 -0.00010 0.00006 0.00003 0.00015 -0.00005 -0.00010 0.00004 -0.00004 -0.00001 0.00000 0.00002 -0.00002 -0.00016 0.00003 0.00012 -0.00007 0.00012 -0.00006 0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00006 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00016 0.00011 -0.00015 0.00012 0.00002 -0.00003 0.00001 -0.00004 0.00018 -0.00014 0.00018 -0.00014 -0.00001 0.00005 -0.00001 0.00005 -0.00004 -0.00002 -0.00005 -0.00003 0.00008 -0.00021 0.00009 -0.00020 -0.00012 0.00022 -0.00013 0.00021 0.00207 0.00220 0.00207 0.00220 0.00016 0.00038 0.00016 0.00038 -0.00026 -0.00010 -0.00026 -0.00010 -0.00028 -0.00010 -0.00030 -0.00013 0.00042 0.00024 0.00029 0.00011 0.00003 0.00006 -0.00019 -0.00016 0.00018 0.00012 0.00001 -0.00005 -0.00012 -0.00004 -0.00015 -0.00007 0.00002 -0.00006 0.00008 0.00000 0.00000 -0.00006 0.00005 0.00006 0.00002 0.00002 0.00007 0.00008 0.00002 -0.00005 0.00008 -0.00007 -0.00002 0.00010 0.00008 -0.00002 0.00005 0.00007 -0.00005 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00003 0.00001 0.00000 0.00001 0.00002 -0.00006 0.00009 -0.00004 -0.00002 0.00018 -0.00016 0.00005 -0.00007 0.00001 0.00037 -0.00025 -0.00012 0.00023 -0.00003 -0.00020 -0.00013 0.00010 0.00003 0.00004 -0.00004 0.00000 0.00017 -0.00020 0.00003 -0.00003 -0.00014 0.00018 0.00000 -0.00003 0.00003 0.00003 0.00006 -0.00009 0.00009 -0.00002 -0.00007 0.00004 -0.00009 0.00005 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00001 0.00059 -0.00044 0.00072 -0.00031 0.00034 0.00021 0.00021 0.00008 0.00082 -0.00060 0.00091 -0.00050 0.00023 0.00036 0.00014 0.00027 -0.00013 -0.00001 -0.00023 -0.00012 -0.00104 0.00005 -0.00093 0.00016 -0.00112 0.00041 -0.00123 0.00030 -0.00086 0.00002 -0.00111 -0.00023 -0.00024 -0.00039 0.00002 -0.00014 0.00022 0.00028 -0.00002 0.00004 0.00002 0.00041 -0.00010 0.00030 0.00060 0.00018 -0.00030 -0.00071 -0.00008 -0.00002 0.00008 0.00013 0.00008 0.00010 0.00002 0.00004 0.00014 0.00019 0.00008 0.00014 -0.00014 -0.00020 -0.00016 -0.00022 0.00003 -0.00006 0.00007 0.00007 0.00005 0.00003 0.00013 0.00008 0.00003 -0.00006 0.00014 0.00001 -0.00001 0.00011 0.00011 0.00000 0.00008 0.00009 -0.00001 0.00007 0.00004 0.00003 0.00004 0.00004 0.00005 0.00002 0.00003 0.00003 0.00003 -0.00004 0.00010 -0.00006 0.00001 0.00018 -0.00019 -0.00002 0.00001 0.00001 0.00027 -0.00018 -0.00009 0.00039 -0.00008 -0.00031 -0.00009 0.00007 0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00017 0.00015 -0.00010 -0.00002 0.00012 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00007 0.00000 -0.00007 0.00004 -0.00011 0.00007 -0.00002 -0.00003 0.00005 -0.00002 0.00004 -0.00002 0.00043 -0.00033 0.00057 -0.00019 0.00036 0.00018 0.00022 0.00004 0.00100 -0.00073 0.00109 -0.00064 0.00022 0.00041 0.00013 0.00031 -0.00017 -0.00003 -0.00028 -0.00015 -0.00096 -0.00016 -0.00085 -0.00004 -0.00124 0.00063 -0.00136 0.00051 0.00121 0.00222 0.00096 0.00196 -0.00008 -0.00001 0.00018 0.00025 -0.00004 0.00018 -0.00028 -0.00006 -0.00026 0.00031 -0.00040 0.00017 0.00101 0.00042 -0.00001 -0.00060 -0.00005 0.00004 -0.00012 -0.00003 0.00026 0.00022 0.00003 -0.00001 0.00002 0.00015 -0.00007 0.00007 -0.00012 -0.00026 -0.00008 -0.00022 2.39159 2.39706 2.37692 2.67240 2.65212 1.93570 2.67747 2.65392 1.93624 2.63194 2.81442 2.80041 2.76037 2.70091 2.69809 2.71235 2.08129 2.61716 2.08203 2.06695 2.65784 2.06915 2.66166 2.07307 2.67968 2.06967 2.67406 2.06943 2.07010 2.21949 2.03783 2.02587 2.22868 2.03167 2.02284 2.03523 2.15269 2.09526 2.14500 2.07156 2.06662 2.23154 1.99731 2.05433 2.08819 2.17441 2.02058 2.07274 2.19788 2.01257 2.21445 2.01787 2.05087 2.10254 2.05067 2.12998 2.14794 2.14545 1.98979 2.10319 2.09407 2.08593 2.11148 2.07918 2.09252 2.10080 2.09084 2.09155 2.09268 2.09468 2.09583 2.09160 2.09517 2.09642 -3.14117 -0.00038 0.00068 3.14147 -3.14099 0.00056 0.00035 -3.14129 -3.14127 -0.00071 0.00023 3.14080 3.14159 0.00003 0.00008 -3.14148 -3.14144 -0.00031 -0.00017 3.14096 -0.00154 3.14090 3.14036 -0.00038 0.00008 -3.14041 3.14134 0.00086 0.00236 -3.13844 -3.13992 0.00246 3.14098 -0.00006 0.00007 -3.14096 -3.14113 0.00045 -0.00019 3.14139 3.14055 -0.00107 -0.00057 3.14099 -3.14064 0.00098 0.00014 -3.14142 0.00007 -3.14134 3.14111 -0.00031 0.00017 -3.14153 -3.14141 0.00007 -0.00010 3.14146 3.14132 -0.00031 -0.00002 -3.14158 -3.14151 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000022 0.003780 0.001120 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.530031e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 11 11 12 14 14 15 15 16 16 17 17 18 9 10 13 9 13 22 10 13 23 8 9 10 11 14 15 12 19 12 20 21 16 24 17 25 18 26 18 27 28 1.2656 1.2685 1.2578 1.4141 1.4034 1.0243 1.4168 1.4044 1.0246 1.3928 1.4893 1.4819 1.4607 1.4292 1.4277 1.4353 1.1013 1.3849 1.1018 1.0937 1.4064 1.0949 1.4085 1.097 1.418 1.0952 1.415 1.0951 1.0954 -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 = 0.0001|-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 = 0.0001|-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 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 9 9 13 10 10 13 8 8 9 11 11 14 6 6 12 1 1 4 2 2 5 7 7 12 8 8 11 3 3 4 7 7 16 7 7 17 14 14 18 15 15 18 16 16 17 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 13 22 22 13 23 23 9 10 10 14 15 15 12 19 19 4 6 6 5 6 6 12 20 20 11 21 21 4 5 5 16 24 24 17 25 25 18 26 26 18 27 27 17 28 28 127.1693 116.7534 116.0773 127.6935 116.3956 115.911 116.6115 123.3394 120.0491 122.8843 118.7019 118.4138 127.8359 114.4421 117.7221 119.6493 124.5809 115.7697 118.7566 125.9305 115.3129 126.8776 115.6252 117.4972 120.4723 117.4956 122.0321 123.0674 122.9271 114.0055 120.5032 119.9801 119.5166 120.9749 119.1286 119.8965 120.3645 119.8023 119.8332 119.9029 120.0178 120.0793 119.8407 120.0422 120.1171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 22 22 9 9 22 22 13 13 23 23 10 10 23 23 9 9 10 10 8 8 10 10 8 8 9 9 14 14 15 15 11 11 15 15 11 11 14 14 6 6 19 19 7 7 20 20 7 7 24 24 7 7 25 25 14 14 26 26 15 15 27 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 12 19 12 19 1 4 1 4 2 5 2 5 12 20 12 20 16 24 16 24 17 25 17 25 11 21 11 21 8 21 8 21 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 -180.0003 -0.0028 0.0065 180.004 -179.9861 0.0221 0.0071 -179.9846 -180.0389 0.0014 -0.0491 179.9912 179.9868 -0.0214 -0.0031 -180.0113 -179.982 -0.016 0.0063 179.9722 -0.0332 179.9694 179.9781 -0.0192 0.0756 -179.9681 180.0635 0.0198 0.0654 -179.9466 -179.9593 0.0287 179.9694 -0.0029 -0.006 -179.9782 -179.9711 0.0153 0.0053 179.9917 179.9549 -0.0791 -0.0101 179.9559 -180.0037 0.0319 0.0085 -179.9559 0.0067 -179.9881 179.9791 -0.0158 -0.0053 -180.0092 -179.9916 0.0045 -0.0066 179.9835 179.9882 -0.0217 0.0058 -179.9842 -179.9903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:18,16,17,12,14,15,11,8,7,6,9,10,13,4,5,1,2,3/E:(2,3)(5,6)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6;s1s4s6;s2s5s6;s7;s8s11;s3s4s5;s7;s7;s14;s15;s16s17;s8;s11;s12;s4;s5;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.770856 0.000000 4.605122 4.605051 0.000000 2.302991 4.065022 2.302296 0.000000 4.065191 2.303015 2.302199 2.352045 0.000000 2.389478 2.389340 4.076968 2.404860 2.404953 0.000000 6.542238 4.470962 8.743243 7.353647 6.544599 4.948825 0.000000 2.806314 2.806149 5.417167 3.633484 3.633567 1.340199 3.830465 0.000000 1.227390 3.732969 3.604878 1.387810 2.837948 1.486272 6.255412 2.433822 0.000000 3.732920 1.227465 3.604760 2.837703 1.387851 1.486124 5.164762 2.433730 2.605045 0.000000 5.085279 3.804694 7.645804 6.055529 5.573010 3.674268 1.473191 2.445699 4.877662 4.192329 0.000000 4.250461 2.557933 6.326109 4.855810 4.230728 2.450960 2.498168 1.444472 3.796725 2.850105 1.342453 0.000000 3.608075 3.607946 1.232177 1.393290 1.393179 2.844791 7.565519 4.184990 2.496008 2.495832 6.431589 5.121988 0.000000 7.184095 4.147305 8.677422 7.607629 6.396312 5.257895 1.385632 4.386422 6.685558 5.089936 2.467830 2.951143 7.575583 0.000000 7.446095 5.805394 10.000515 8.494736 7.838615 6.107932 1.385651 4.894370 7.317196 6.455238 2.467953 3.701890 8.806531 2.415902 0.000000 8.575907 5.321199 9.910684 8.958337 7.612786 6.629205 2.399959 5.776189 8.069352 6.357456 3.746980 4.336655 8.849391 1.394879 2.789768 0.000000 8.796559 6.694709 11.087678 9.723044 8.859317 7.321783 2.399933 6.170802 8.599989 7.495419 3.747036 4.878693 9.923664 2.789710 1.394874 2.416060 0.000000 9.296683 6.490237 11.047114 9.928766 8.760132 7.544944 2.771089 6.540789 8.929952 7.453354 4.244280 5.133377 9.942552 2.415816 2.415973 1.394748 1.394969 0.000000 2.492676 3.893357 6.041262 3.995925 4.514245 2.110744 4.127960 1.087435 2.632226 3.436987 2.654923 2.158711 4.827806 4.946096 4.966371 6.310225 6.326113 6.898940 0.000000 4.903762 4.662900 8.083438 6.263076 6.171853 4.010198 2.174789 2.673703 4.964778 4.836440 1.088537 2.105082 6.851915 3.390457 2.659104 4.554822 4.039972 4.812326 2.418628 0.000000 4.949890 1.891772 6.218292 5.108350 3.972595 2.801939 2.601883 2.231774 4.273654 2.615293 2.004954 1.066094 5.084134 2.553491 3.923664 3.875397 4.888181 4.868731 3.136036 2.990711 0.000000 2.513411 5.080600 2.504938 1.016426 3.262596 3.328729 8.253124 4.463226 2.050602 3.853529 6.908009 5.764717 2.054743 8.571073 9.348892 9.933131 10.611634 10.873660 4.652276 7.013290 6.086144 0.000000 5.080693 2.513315 2.504990 3.262617 1.016342 3.328675 6.969543 4.463137 3.853696 2.050559 6.161899 4.833372 2.054705 6.632350 8.293271 7.741055 9.204160 8.960259 5.413432 6.871108 4.372627 4.086473 0.000000 6.822939 3.309931 7.851165 6.966522 5.566359 4.719420 2.182605 4.073232 6.180088 4.330905 2.735388 2.714820 6.799674 1.085254 3.418187 2.120723 3.873524 3.377821 4.812720 3.764826 2.054464 7.953498 5.724273 0.000000 7.269151 6.338676 10.258191 8.572848 8.200833 6.255335 2.162394 4.965935 7.313082 6.824066 2.699586 4.005912 9.041516 3.406500 1.086784 3.876463 2.145451 3.394986 4.809476 2.456925 4.457401 9.355542 8.756723 4.331881 0.000000 9.209871 5.518708 10.088695 9.361844 7.800214 7.124865 3.386277 6.422787 8.593830 6.645973 4.620509 5.001558 9.102500 2.154748 3.875940 1.086192 3.400046 2.153593 7.066676 5.502681 4.370431 10.358398 7.792884 2.431604 4.962625 0.000000 9.572078 7.731910 12.070454 10.631249 9.865478 8.241865 3.385946 7.044470 9.463889 8.495814 4.620196 5.821374 10.894421 3.875786 2.154296 3.400163 1.086075 2.154088 7.091405 4.734079 5.904993 11.491712 10.236415 4.959472 2.467370 4.296682 0.000000 10.378759 7.415739 12.004452 10.964388 9.707020 8.592535 3.857206 7.615134 9.992739 8.430040 5.330396 6.198782 10.925298 3.400124 3.400168 2.154066 2.154104 1.086118 7.985040 5.879573 5.876628 11.919556 9.844444 4.266665 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0.39002 0.39638 0.41317 0.41857 0.42375 0.42526 0.43969 0.45047 0.45972 0.47811 0.48054 0.48573 0.48955 0.49528 0.50496 0.51539 0.52343 0.53956 0.55743 0.57503 0.59289 0.60079 0.60762 0.61138 0.63574 0.64933 0.66498 0.69229 0.69998 0.71156 0.73758 0.74898 0.75746 0.76422 0.76968 0.79863 0.80462 0.80997 0.82313 0.85595 0.87294 0.89896 0.90331 0.91815 0.92585 0.94117 0.97380 0.97703 0.98746 1.01632 1.03338 1.04783 1.05822 1.07469 1.08629 1.12431 1.16469 1.17235 1.24824 1.28476 1.29139 1.32990 1.38360 1.39562 1.42289 1.48127 1.60825 1.65629 1.74745 22.24601 22.36564 22.40220 22.48039 22.52452 22.53952 22.54478 22.58106 22.64341 22.67994 22.75312 22.77849 22.79775 31.42584 31.47019 41.51043 41.52621 41.56320 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76938 -18.76505 -18.76302 -14.06564 -14.06418 -10.06666 -10.03614 -10.03222 -9.94187 -9.93532 -9.92908 -9.92891 -9.91964 -9.91933 -9.91844 -9.91732 -9.91660 -9.90727 -1.02293 -0.99888 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13246 0.85922 0.97260 0.84478 1.31995 1.05673 1.02441 0.44778 0.19707 0.36147 1.13243 0.85923 0.96845 0.85188 1.13686 1.24786 1.02847 0.27354 0.37709 0.37618 1.13248 0.85921 0.97487 0.83906 1.10032 1.25263 1.04394 0.25352 0.38598 0.37339 1.15913 0.83108 0.83293 0.70733 1.00999 0.97876 1.15947 0.16908 0.06955 0.46539 1.15914 0.83105 0.83247 0.71264 0.97954 1.00915 1.15876 0.01171 0.22032 0.46544 1.17423 0.81390 0.74758 0.46551 0.93145 0.88984 0.83987 -0.04236 -0.09179 0.26625 1.17431 0.81388 0.76075 0.36889 0.92208 0.92406 0.79275 -0.13705 -0.25356 0.16169 1.17442 0.81378 0.76285 0.58985 0.94701 0.97525 0.68373 -0.00565 0.13146 0.18826 1.17444 0.81396 0.79024 0.18964 0.89426 0.88402 0.75141 0.14236 0.05498 0.15704 1.17444 0.81391 0.78843 0.20882 0.84975 0.92756 0.75112 0.01294 0.14161 0.15062 1.17445 0.81377 0.76328 0.55954 0.94773 0.94698 0.70107 0.02452 0.17204 0.23759 1.17429 0.81388 0.75863 0.50569 0.91713 0.99256 0.75002 -0.04291 0.06037 0.21646 1.17440 0.81442 0.79442 0.11510 0.87817 0.86534 0.78915 0.09445 0.18282 0.14693 1.17433 0.81397 0.75386 0.54677 0.94546 0.92027 0.77495 0.15281 0.08505 0.22070 1.17434 0.81400 0.75404 0.53703 0.92613 0.93952 0.77253 0.05471 0.20270 0.22665 1.17438 0.81407 0.75590 0.51912 0.92031 0.93908 0.76517 -0.02665 0.16890 0.22474 1.17438 0.81410 0.75582 0.51717 0.93776 0.91998 0.76816 0.10814 0.01751 0.22765 1.17439 0.81411 0.75878 0.51404 0.94272 0.91755 0.76003 0.12496 0.01723 0.21097 0.51325 0.21179 0.52216 0.24997 0.51557 0.17575 0.48549 0.14873 0.48553 0.15218 0.51888 0.22191 0.51933 0.23278 0.51990 0.24091 0.52002 0.24197 0.51961 0.24009 -4.3780 -0.0842 0.0013 4.3789 -100.3444 -104.2163 -105.6275 0.0539 1.2225 -2.5422 3.0516 -0.8202 -2.2314 0.0539 1.2225 -2.5422 -192.9033 -30.5019 -0.1610 -45.8383 33.9634 -8.0707 21.8198 -0.6732 -0.1535 7.0979 -7848.0091 -1070.9413 -133.8061 415.4329 107.8795 -116.3017 -9.6004 -5.4310 6.7855 -1497.0978 -1405.0023 -201.6527 -51.3310 -11.6092 -5.5310 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:18,16,17,12,14,15,11,8,7,6,9,10,13,4,5,1,2,3/E:(2,3)(5,6)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6;s1s4s6;s2s5s6;s7;s8s11;s3s4s5;s7;s7;s14;s15;s16s17;s8;s11;s12;s4;s5;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.874593 0.000000 4.657342 4.649933 0.000000 2.317777 4.110297 2.340475 0.000000 4.096447 2.312061 2.339759 2.354866 0.000000 2.441103 2.451798 4.175781 2.459440 2.449230 0.000000 6.484406 5.048910 9.117061 7.516529 6.950122 5.077402 0.000000 2.838723 2.994857 5.566675 3.712912 3.757027 1.392792 3.837041 0.000000 1.265564 3.767993 3.663863 1.414132 2.833420 1.489255 6.289335 2.452753 0.000000 3.755586 1.268504 3.669680 2.846126 1.416790 1.481910 5.533334 2.530742 2.573743 0.000000 5.025479 4.272377 7.907641 6.159996 5.864652 3.769932 1.460734 2.448287 4.882790 4.470040 0.000000 4.266681 2.937483 6.588657 4.993430 4.491548 2.540173 2.545517 1.435312 3.836916 3.089434 1.384892 0.000000 3.641628 3.642876 1.257771 1.403418 1.404352 2.918020 7.886315 4.309015 2.523381 2.532314 6.656813 5.349470 0.000000 7.311812 4.811880 9.263816 7.967202 6.974564 5.516447 1.429203 4.501236 6.891465 5.594676 2.538377 3.069187 8.092709 0.000000 7.326700 6.457071 10.379671 8.634988 8.279028 6.254786 1.427710 4.922761 7.329034 6.866422 2.485002 3.799395 9.132955 2.454149 0.000000 8.701793 6.053466 10.594959 9.364301 8.282225 6.917949 2.461974 5.902573 8.297912 6.928249 3.816726 4.473158 9.445699 1.406448 2.822794 0.000000 8.717808 7.430516 11.585164 9.941276 9.409008 7.522903 2.468196 6.233675 8.667816 7.992753 3.786876 5.006360 10.352979 2.833093 1.408469 2.451503 0.000000 9.333079 7.261623 11.686255 10.270456 9.414084 7.811844 2.848698 6.649455 9.098423 8.022960 4.308706 5.280815 10.496407 2.450526 2.444030 1.417995 1.415033 0.000000 2.387293 4.079961 6.063378 3.941623 4.550200 2.102896 4.119272 1.101325 2.536990 3.480202 2.658948 2.178005 4.831485 5.058730 4.945552 6.416797 6.332131 6.965159 0.000000 4.717175 5.054508 8.195951 6.230099 6.342702 4.026689 2.177085 2.634300 4.857444 5.016192 1.101768 2.130912 6.939130 3.489036 2.635636 4.639018 4.042522 4.864588 2.365476 0.000000 4.937380 2.202275 6.440439 5.197507 4.178042 2.797624 2.851827 2.169318 4.258392 2.777449 2.172784 1.093743 5.262124 2.830691 4.254975 4.197045 5.266808 5.246430 3.130278 3.121924 0.000000 2.508138 5.133541 2.543493 1.024313 3.276211 3.384175 8.364539 4.528932 2.086406 3.870282 6.967479 5.878216 2.069453 8.897809 9.414947 10.300908 10.753451 11.156698 4.568808 6.920702 6.164780 0.000000 5.120202 2.490145 2.539308 3.275210 1.024597 3.372744 7.463281 4.594051 3.857838 2.085136 6.509910 5.125210 2.068701 7.301841 8.841866 8.533401 9.884889 9.751748 5.469648 7.099476 4.619622 4.110965 0.000000 7.014402 3.887788 8.458340 7.365599 6.133578 4.971756 2.192131 4.178925 6.421905 4.804737 2.783380 2.781144 7.334802 1.094932 3.451230 2.166652 3.927987 3.438930 4.938887 3.864875 2.175323 8.338967 6.366827 0.000000 7.026268 6.922082 10.498218 8.585070 8.530328 6.323382 2.183238 4.937448 7.216781 7.146372 2.682734 4.067405 9.240729 3.447674 1.097002 3.919792 2.174270 3.438246 4.714893 2.359422 4.750594 9.278486 9.192594 4.359000 0.000000 9.413499 6.246630 10.879877 9.855807 8.542032 7.455467 3.452868 6.578939 8.892321 7.257533 4.704530 5.146868 9.789440 2.169963 3.918005 1.095215 3.442974 2.180684 7.210164 5.610993 4.663185 10.827947 8.665599 2.490228 5.015005 0.000000 9.435278 8.479949 12.539322 10.807676 10.404547 8.427090 3.458454 7.096168 9.493453 8.988113 4.658187 5.951185 11.296467 3.928176 2.173985 3.444994 1.095083 2.180554 7.071935 4.718105 6.298333 11.577802 10.916874 5.023065 2.503090 4.349039 0.000000 10.428491 8.216009 12.704877 11.341292 10.412736 8.881855 3.944127 7.737676 10.184093 9.035843 5.404091 6.358701 11.529209 3.441167 3.437229 2.183112 2.181248 1.095431 8.060126 5.938732 6.268150 12.236836 10.702092 4.339688 4.343790 2.511255 2.513540 0.000000 1.2690881 0.1495914 0.1338179 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 8256 NPrTT= 43186 LenC2= 6871 LenP2D= 22670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.83D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -835.110593454519 -835.193246277676 -0.082652823157 -835.388779572545 -0.195533294869 -834.480702796896 0.908076775649 -835.450819024161 -0.970116227264 -835.518853125243 -0.068034101082 -835.524563389324 -0.005710264081 -835.524925229968 -0.000361840644 -835.524965788882 -0.000040558914 -835.524973994200 -0.000008205319 -835.524981296633 -0.000007302432 -835.524980659848 0.000000636784 -835.524981609922 -0.000000950073 -835.524981606599 0.000000003322 -835.524981635346 -0.000000028747 -835.524981635956 -0.000000000609 -835.524981635970 -0.000000000014 -835.524981636011 -0.000000000041 -835.524981636 18 8.329336810818e+02 -4.273478117844e+03 1.443540647841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.72245625e+00 -3.31196476e-02 5.15481850e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.007449498 0.050407785 0.003252803 -0.023093717 -0.051482751 -0.002805946 0.032618575 -0.017490301 -0.001295795 0.011807757 0.003973424 0.000307146 0.002009186 -0.012497401 -0.000738679 0.031399670 -0.014740594 -0.001550664 0.044905697 0.018657424 0.000752665 -0.047221120 0.003609870 0.002339931 -0.023257604 -0.043257695 -0.002920925 0.027783316 0.044618897 0.002784520 -0.030997145 0.025452216 0.005332255 0.004127475 0.008028238 -0.006791522 -0.016527455 0.010283091 0.000690704 -0.008463981 -0.029260715 0.005989867 -0.019563590 0.012345312 -0.003573939 0.001891627 -0.010980067 0.002750235 -0.009017531 0.008965010 -0.004183435 -0.013385857 -0.005685732 -0.001215786 0.003790592 0.007682577 0.000863607 -0.000933017 0.010466605 -0.000559706 0.013587054 -0.014360515 0.001003114 0.007967042 0.001320443 0.000047254 0.003401194 -0.007500246 -0.000534529 0.008150092 0.001144460 0.000927061 0.003289967 0.005812950 -0.000804203 -0.000514116 -0.006016343 0.001666349 -0.005246040 0.003244557 -0.001704887 -0.005957569 -0.002740497 -0.000027495 0.051482751 0.016769911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -835.555146542836 -835.555351431269 -0.000204888433 -835.555351130583 0.000000300686 -835.555351821507 -0.000000690924 -835.555370519694 -0.000018698187 -835.555370479167 0.000000040527 -835.555370636088 -0.000000156921 -835.555370683984 -0.000000047896 -835.555370703442 -0.000000019458 -835.555370704394 -0.000000000952 -835.555370704418 -0.000000000025 -835.555370704424 -0.000000000005 -835.555370704 12 8.316271291933e+02 -4.214652126075e+03 1.414878674034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765865 -18.764402 -18.761244 -14.063803 -14.063721 -10.062867 -10.037769 -10.034214 -9.951078 -9.948903 -9.948096 -9.945423 -9.934734 -9.934482 -9.932604 -9.931675 -9.931349 -9.929797 -1.003254 -0.973146 -0.971131 -0.889778 -0.852404 -0.807575 -0.774902 -0.740153 -0.701879 -0.695359 -0.642752 -0.617968 -0.607749 -0.583538 -0.569478 -0.540389 -0.527930 -0.503282 -0.486462 -0.461524 -0.444869 -0.442861 -0.433381 -0.418806 -0.399840 -0.399577 -0.392434 -0.387066 -0.377635 -0.377269 -0.374293 -0.365084 -0.360717 -0.348951 -0.331731 -0.321468 -0.315484 -0.272615 -0.260655 -0.256950 -0.256047 -0.252750 -0.242931 -0.221073 -0.219704 -0.142682 -0.072428 -0.061508 -0.055393 -0.032650 0.000092 0.052261 0.072502 0.075026 0.075171 0.083391 0.089751 0.103087 0.109476 0.112627 0.118837 0.124128 0.144372 0.149762 0.159295 0.166176 0.174988 0.178985 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31.424951 31.463965 41.513599 41.521786 41.559599 29.117567 29.117346 29.117422 22.043283 22.043394 15.959118 15.956729 15.956797 15.953738 15.954131 15.952976 15.954606 15.956038 15.954616 15.954398 15.955654 15.955561 15.953169 2.276772 2.539445 2.569710 2.360229 2.218340 1.494194 1.606224 1.630571 1.610035 1.676872 1.839972 1.691580 1.891464 1.465336 1.473839 1.393030 1.500131 1.427566 1.118622 1.584959 1.440054 1.264567 1.441009 1.391139 1.255809 2.489096 1.589947 1.681501 2.243731 1.552367 1.426973 2.118687 0.983173 1.314562 1.459198 1.371389 1.152051 1.291011 2.069364 2.387931 2.231677 1.139497 2.393629 1.425713 2.474056 1.587903 1.659589 1.422676 2.261222 2.009561 1.629704 1.405471 1.302754 1.291443 2.263527 1.638946 1.252917 1.522354 1.667986 1.286023 1.550725 1.511262 1.531482 2.420647 1.566989 2.352451 1.800259 1.315126 1.432786 1.180918 1.122888 1.534773 1.201737 1.676914 1.287981 1.200974 1.501734 1.293662 1.607411 1.640193 1.474555 1.014318 1.448084 1.328025 2.241540 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.216462 -0.251994 -0.215407 -0.382706 -0.380221 0.005511 0.472206 -0.260962 0.147663 0.180800 -0.340979 -0.146133 0.144792 -0.388170 -0.401650 -0.255020 -0.240674 -0.234772 0.274956 0.227867 0.308686 0.365774 0.362295 0.259207 0.247889 0.239187 0.238012 0.240303 0.00000 -10.06287 -10.03777 -10.03421 -9.95108 -9.94890 -9.94810 -9.94542 -9.93473 -9.93448 -9.93260 -9.93168 -9.93135 -9.92980 -1.00325 -0.97315 -0.97113 -0.88978 -0.85240 -0.80758 -0.77490 -0.74015 -0.70188 -0.69536 -0.64275 -0.61797 -0.60775 -0.58354 -0.56948 -0.54039 -0.52793 -0.50328 -0.48646 -0.46152 -0.44487 -0.44286 -0.43338 -0.41881 -0.39984 -0.39958 -0.39243 -0.38707 -0.37763 -0.37727 -0.37429 -0.36508 -0.36072 -0.34895 -0.33173 -0.32147 -0.31548 -0.27262 -0.26065 -0.25695 -0.25605 -0.25275 -0.24293 -0.22107 -0.21970 -0.14268 -0.07243 -0.06151 -0.05539 -0.03265 0.00009 0.05226 0.07250 0.07503 0.07517 0.08339 0.08975 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6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13253 0.85917 0.97464 0.86119 1.31468 1.03252 1.02522 0.46093 0.21308 0.37471 1.13252 0.85918 0.97204 0.86811 1.18018 1.16884 1.02624 0.34703 0.32928 0.38268 1.13254 0.85916 0.97723 0.85089 1.05500 1.27264 1.04716 0.24015 0.41449 0.38291 1.15918 0.83108 0.83145 0.72376 0.99337 0.97645 1.15528 0.14803 0.10725 0.46717 1.15918 0.83106 0.83172 0.72556 0.96872 0.99973 1.15454 0.03206 0.22161 0.46867 1.17427 0.81396 0.74543 0.48057 0.91752 0.87442 0.84015 -0.05138 -0.11629 0.26995 1.17437 0.81393 0.75797 0.42102 0.91240 0.91777 0.77316 -0.13532 -0.31469 0.21086 1.17448 0.81381 0.76452 0.59399 0.93300 0.96837 0.67289 -0.03586 0.12185 0.19761 1.17453 0.81397 0.78955 0.23896 0.86669 0.87992 0.74237 0.11521 0.05890 0.16932 1.17453 0.81391 0.78768 0.26116 0.82680 0.91529 0.74430 0.04281 0.12048 0.16281 1.17449 0.81384 0.76465 0.57259 0.93368 0.94363 0.69534 0.00052 0.14882 0.23821 1.17435 0.81394 0.75379 0.55561 0.90815 0.96977 0.74684 -0.00421 0.08973 0.21503 1.17446 0.81444 0.79513 0.13616 0.87116 0.85303 0.78019 0.07043 0.19962 0.15426 1.17439 0.81400 0.75428 0.56999 0.94184 0.92106 0.74212 0.12517 0.10065 0.22728 1.17441 0.81402 0.75595 0.55582 0.92184 0.93668 0.74215 0.05706 0.17673 0.24324 1.17441 0.81410 0.75568 0.53321 0.91331 0.94345 0.74816 -0.03296 0.14433 0.24010 1.17441 0.81413 0.75503 0.53525 0.93295 0.92323 0.75085 0.08492 0.02562 0.23805 1.17445 0.81413 0.75969 0.53680 0.94190 0.91509 0.73368 0.12667 -0.00941 0.23377 0.50691 0.22948 0.51439 0.25735 0.50651 0.19144 0.48104 0.15224 0.48109 0.15414 0.51539 0.23902 0.51502 0.24881 0.51478 0.24859 0.51505 0.24870 0.51475 0.24725 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.248667 -0.266094 -0.232175 -0.393014 -0.392871 0.051388 0.468534 -0.204649 0.150585 0.150220 -0.285752 -0.222997 0.151118 -0.370786 -0.377900 -0.233785 -0.234438 -0.226760 0.263611 0.228265 0.302052 0.366717 0.364766 0.245590 0.236168 0.236633 0.236246 0.237995 0.00000 -2.42933847e+00 1.05548908e-01 -9.36149954e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1748 0.2683 -0.0238 6.1806 -99.0162 -104.7402 -107.4378 0.1427 -0.0277 -0.1898 4.7152 -1.0088 -3.7064 0.1427 -0.0277 -0.1898 -280.6671 -23.0372 -0.9516 -44.1753 33.1884 -3.0648 22.9862 0.5924 1.3837 4.7767 -8688.9153 -1092.0320 -115.2872 421.7750 -36.2705 -85.7091 33.1740 -7.2568 35.0064 -1507.8168 -1557.0312 -204.8785 -2.6525 5.0761 6.4345 0 -835.5553707 9.13E-9 3.097E-5 3.505653,-0.7500117,-2.7556413,0.1060939,-0.0205946,-0.1411325 C01 [X(C13H10N2O3)] -2.4293385 0.1055489 -0.0093615 @ 0.000012224 0.000026634 -0.000001587 0.000036045 0.000028133 0.000041327 0.000056481 -0.000024153 0.000002952 0.000022134 0.000022409 0.000005057 -0.000016459 -0.000031572 0.000032141 -0.000023192 0.000016249 0.000020507 0.000120025 -0.000010807 0.000003053 0.000033825 -0.000096343 0.000041257 -0.000036924 -0.000002092 -0.000000641 -0.000070380 -0.000019256 -0.000108677 -0.000038956 0.000059052 -0.000056412 -0.000017696 0.000019389 -0.000040975 -0.000019133 0.000026826 -0.000011477 -0.000035839 -0.000036609 0.000018469 -0.000022226 0.000018271 0.000013906 0.000000760 -0.000004439 -0.000004568 -0.000018597 0.000009840 -0.000003653 -0.000012732 -0.000001682 -0.000004275 -0.000014842 0.000026790 0.000002069 -0.000024269 0.000000870 0.000034287 0.000018612 -0.000021209 0.000018047 0.000015524 -0.000000816 0.000003309 0.000032192 -0.000005604 -0.000002163 0.000007843 -0.000010686 -0.000002146 -0.000002557 0.000011967 0.000000304 0.000012224 -0.000008604 -0.000003452 -0.000003404 0.000007967 -0.000004185 -0.000010683 -0.000000526 0.000007527 232.15069999999992 AuxInfo=1/0/N:18,16,17,12,14,15,11,8,7,6,9,10,13,4,5,1,2,3/E:(2,3)(5,6)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6;s1s4s6;s2s5s6;s7;s8s11;s3s4s5;s7;s7;s14;s15;s16s17;s8;s11;s12;s4;s5;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000031907 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:18,16,17,12,14,15,11,8,7,6,9,10,13,4,5,1,2,3/E:(2,3)(5,6)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6;s1s4s6;s2s5s6;s7;s8s11;s3s4s5;s7;s7;s14;s15;s16s17;s8;s11;s12;s4;s5;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14970.inp" -scrdir="/scratch/" chk=000031907-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000031907 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000033 0.007871 0.003206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.445201e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1132.5909895991 200 472 200 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:18,16,17,12,14,15,11,8,7,6,9,10,13,4,5,1,2,3/E:(2,3)(5,6)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6;s1s4s6;s2s5s6;s7;s8s11;s3s4s5;s7;s7;s14;s15;s16s17;s8;s11;s12;s4;s5;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.874592 0.000000 4.657341 4.649932 0.000000 2.317777 4.110296 2.340474 0.000000 4.096447 2.312060 2.339759 2.354867 0.000000 2.441103 2.451798 4.175780 2.459440 2.449230 0.000000 6.484405 5.048910 9.117060 7.516528 6.950121 5.077402 0.000000 2.838723 2.994857 5.566675 3.712913 3.757027 1.392793 3.837040 0.000000 1.265563 3.767993 3.663863 1.414132 2.833421 1.489255 6.289335 2.452753 0.000000 3.755586 1.268504 3.669679 2.846126 1.416789 1.481909 5.533333 2.530742 2.573743 0.000000 5.025479 4.272378 7.907641 6.159996 5.864652 3.769932 1.460733 2.448287 4.882790 4.470040 0.000000 4.266681 2.937482 6.588657 4.993430 4.491548 2.540173 2.545517 1.435311 3.836916 3.089434 1.384892 0.000000 3.641627 3.642876 1.257771 1.403418 1.404353 2.918020 7.886315 4.309016 2.523382 2.532313 6.656814 5.349470 0.000000 7.311812 4.811881 9.263816 7.967202 6.974564 5.516447 1.429203 4.501237 6.891466 5.594677 2.538377 3.069188 8.092709 0.000000 7.326700 6.457071 10.379670 8.634988 8.279028 6.254786 1.427710 4.922761 7.329033 6.866423 2.485002 3.799395 9.132955 2.454149 0.000000 8.701792 6.053466 10.594959 9.364301 8.282225 6.917949 2.461974 5.902573 8.297912 6.928250 3.816725 4.473158 9.445699 1.406447 2.822794 0.000000 8.717808 7.430516 11.585163 9.941275 9.409007 7.522903 2.468197 6.233675 8.667816 7.992753 3.786876 5.006360 10.352979 2.833093 1.408469 2.451503 0.000000 9.333078 7.261623 11.686254 10.270455 9.414083 7.811843 2.848698 6.649454 9.098422 8.022960 4.308705 5.280815 10.496407 2.450525 2.444030 1.417995 1.415033 0.000000 2.387293 4.079960 6.063377 3.941623 4.550199 2.102896 4.119272 1.101324 2.536990 3.480202 2.658947 2.178004 4.831485 5.058729 4.945552 6.416796 6.332131 6.965158 0.000000 4.717175 5.054507 8.195950 6.230098 6.342701 4.026689 2.177085 2.634300 4.857443 5.016192 1.101768 2.130912 6.939130 3.489036 2.635635 4.639018 4.042522 4.864588 2.365476 0.000000 4.937380 2.202275 6.440439 5.197507 4.178042 2.797624 2.851826 2.169319 4.258392 2.777450 2.172784 1.093743 5.262125 2.830691 4.254975 4.197045 5.266808 5.246430 3.130278 3.121924 0.000000 2.508138 5.133541 2.543493 1.024314 3.276212 3.384176 8.364539 4.528933 2.086407 3.870282 6.967479 5.878217 2.069453 8.897810 9.414947 10.300908 10.753452 11.156698 4.568809 6.920702 6.164781 0.000000 5.120202 2.490145 2.539307 3.275210 1.024597 3.372744 7.463281 4.594052 3.857838 2.085136 6.509911 5.125210 2.068701 7.301842 8.841866 8.533401 9.884889 9.751748 5.469648 7.099476 4.619623 4.110965 0.000000 7.014402 3.887788 8.458339 7.365599 6.133577 4.971756 2.192131 4.178924 6.421905 4.804737 2.783380 2.781145 7.334802 1.094933 3.451230 2.166652 3.927987 3.438930 4.938886 3.864875 2.175323 8.338967 6.366827 0.000000 7.026268 6.922082 10.498217 8.585070 8.530328 6.323382 2.183238 4.937448 7.216781 7.146372 2.682734 4.067405 9.240730 3.447674 1.097002 3.919792 2.174270 3.438246 4.714892 2.359422 4.750594 9.278486 9.192595 4.359000 0.000000 9.413499 6.246630 10.879877 9.855807 8.542032 7.455467 3.452868 6.578938 8.892321 7.257534 4.704529 5.146868 9.789440 2.169963 3.918006 1.095216 3.442974 2.180684 7.210163 5.610993 4.663184 10.827947 8.665599 2.490228 5.015005 0.000000 9.435278 8.479949 12.539321 10.807676 10.404547 8.427090 3.458454 7.096167 9.493453 8.988113 4.658186 5.951185 11.296467 3.928175 2.173985 3.444994 1.095083 2.180554 7.071934 4.718105 6.298332 11.577802 10.916874 5.023065 2.503090 4.349039 0.000000 10.428491 8.216009 12.704877 11.341292 10.412736 8.881856 3.944127 7.737676 10.184093 9.035843 5.404091 6.358701 11.529210 3.441167 3.437230 2.183113 2.181248 1.095432 8.060126 5.938732 6.268150 12.236836 10.702093 4.339688 4.343790 2.511256 2.513540 0.000000 C13H10N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:18,16,17,12,14,15,11,8,7,6,9,10,13,4,5,1,2,3/E:(2,3)(5,6)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6;s1s4s6;s2s5s6;s7;s8s11;s3s4s5;s7;s7;s14;s15;s16s17;s8;s11;s12;s4;s5;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2690882 0.1495914 0.1338179 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= 8256 NPrTT= 43186 LenC2= 6871 LenP2D= 22670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.83D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -835.153225694684 -835.211245496325 -0.058019801641 -835.426486961737 -0.215241465412 -834.535306054360 0.891180907377 -835.484872208300 -0.949566153940 -835.544721550241 -0.059849341940 -835.554376740133 -0.009655189892 -835.555215918203 -0.000839178071 -835.555318177139 -0.000102258935 -835.555329695391 -0.000011518252 -835.555379026506 -0.000049331115 -835.555377039965 0.000001986541 -835.555379333892 -0.000002293927 -835.555379342326 -0.000000008434 -835.555379380247 -0.000000037921 -835.555379382012 -0.000000001765 -835.555379382201 -0.000000000189 -835.555379382221 -0.000000000020 -835.555379382 18 8.316270589758e+02 -4.214651979945e+03 1.414878551988e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083772. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.92D-15 1.15D-09 XBig12= 2.43D+03 4.56D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.92D-15 1.15D-09 XBig12= 3.80D+02 3.95D+00. 84 vectors produced by pass 2 Test12= 9.92D-15 1.15D-09 XBig12= 2.93D+00 2.55D-01. 84 vectors produced by pass 3 Test12= 9.92D-15 1.15D-09 XBig12= 3.53D-03 9.58D-03. 71 vectors produced by pass 4 Test12= 9.92D-15 1.15D-09 XBig12= 1.73D-06 2.12D-04. 19 vectors produced by pass 5 Test12= 9.92D-15 1.15D-09 XBig12= 1.24D-10 1.14D-06. 2 vectors produced by pass 6 Test12= 9.92D-15 1.15D-09 XBig12= 1.49D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 428 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.226 -2.311 166.046 -0.002 -0.003 62.634 983.793 -22.671 369.731 -0.013 0.003 91.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1455.200S Mon May 1 03:55:03 2017 -18.76586 -18.76441 -18.76124 -14.06381 -14.06372 -10.06287 -10.03777 -10.03421 -9.95108 -9.94891 -9.94810 -9.94542 -9.93473 -9.93448 -9.93260 -9.93168 -9.93135 -9.92980 -1.00325 -0.97315 -0.97113 -0.88978 -0.85241 -0.80758 -0.77490 -0.74015 -0.70188 -0.69536 -0.64275 -0.61797 -0.60775 -0.58354 -0.56948 -0.54039 -0.52793 -0.50328 -0.48646 -0.46153 -0.44487 -0.44286 -0.43338 -0.41881 -0.39984 -0.39958 -0.39244 -0.38707 -0.37764 -0.37727 -0.37429 -0.36509 -0.36072 -0.34895 -0.33173 -0.32147 -0.31549 -0.27262 -0.26066 -0.25695 -0.25605 -0.25275 -0.24293 -0.22108 -0.21971 -0.14268 -0.07243 -0.06151 -0.05540 -0.03265 0.00008 0.05226 0.07250 0.07502 0.07517 0.08338 0.08975 0.10308 0.10947 0.11263 0.11883 0.12412 0.14437 0.14976 0.15929 0.16617 0.17498 0.17896 0.19919 0.20601 0.21157 0.21289 0.21672 0.24224 0.24397 0.24886 0.26280 0.27138 0.27355 0.28486 0.29051 0.29615 0.30068 0.30196 0.30450 0.31450 0.32035 0.32403 0.33387 0.34365 0.34502 0.35088 0.35240 0.36416 0.37218 0.38005 0.38310 0.39703 0.40880 0.40901 0.40951 0.42188 0.42669 0.43926 0.45772 0.46322 0.46561 0.47681 0.48016 0.48499 0.49667 0.51794 0.52648 0.53209 0.56056 0.57103 0.57522 0.59524 0.60738 0.61097 0.63993 0.64723 0.68547 0.69141 0.70064 0.71809 0.74227 0.75646 0.75803 0.76765 0.78139 0.79430 0.80637 0.81547 0.85360 0.86064 0.87727 0.88665 0.90604 0.91887 0.92291 0.96048 0.96547 0.99339 1.00298 1.01530 1.04152 1.06219 1.08291 1.09443 1.12025 1.16529 1.17178 1.21502 1.26774 1.29433 1.32092 1.38369 1.40385 1.43304 1.48458 1.61808 1.66179 1.74271 22.23408 22.35772 22.39496 22.46864 22.51241 22.52815 22.53841 22.57994 22.61970 22.66156 22.72645 22.74292 22.76221 31.42495 31.46396 41.51360 41.52178 41.55960 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.248672 -0.266071 -0.232169 -0.393015 -0.392840 0.051393 0.468534 -0.204618 0.150597 0.150160 -0.285749 -0.222999 0.151088 -0.370796 -0.377904 -0.233819 -0.234449 -0.226742 0.263600 0.228267 0.302052 0.366719 0.364765 0.245598 0.236183 0.236647 0.236252 0.237985 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N C C C C C C C C C C C C C -0.248672 -0.266071 -0.232169 -0.026296 -0.028075 0.051393 0.468534 0.058982 0.150597 0.150160 -0.057482 0.079053 0.151088 -0.125197 -0.141721 0.002829 0.001803 0.011243 0.00000 -2.43016346e+00 8.47463818e-02 1.12590901e-03 4.50226104e+02 -2.31080439e+00 1.66046064e+02 -1.84630318e-03 -2.79875792e-03 6.26340813e+01 -6.1053 -0.0006 0.0007 0.0010 2.9743 7.0457 31.8144 38.3867 46.8760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8043 38.3706 46.8636 69.6069 148.1990 156.0793 161.0779 165.6064 200.4243 245.4278 294.5178 345.2670 361.2238 391.1524 398.5907 407.2528 444.7124 494.2113 513.5441 522.6089 590.1530 612.7743 620.3716 636.8117 658.1779 683.9057 690.6448 737.3373 756.4534 773.3897 790.8403 791.9923 848.1040 865.2623 906.9740 941.8606 975.5824 985.1767 987.3518 993.4430 1003.6003 1023.5571 1033.0845 1046.0459 1085.8016 1176.2546 1189.8360 1195.1399 1197.2454 1242.4198 1271.0680 1292.8144 1301.1046 1332.5452 1359.1510 1363.2242 1372.6090 1386.7387 1398.4506 1442.0498 1481.8836 1563.7039 1575.6320 1594.9782 1602.2499 1609.3745 1640.7871 1671.6757 3081.1669 3090.3024 3125.8917 3135.4759 3146.6396 3157.2074 3162.6172 3171.6830 3533.0262 3537.0507 7.2899 4.7558 6.4944 6.5914 5.2480 6.0331 6.7653 10.9743 7.2312 2.0628 5.1534 5.4624 12.6603 13.6937 2.8813 3.3693 7.3272 9.5463 2.8228 5.0985 7.5716 6.4936 7.9961 2.4102 4.8885 2.2819 1.6952 1.8561 2.2702 1.7361 5.6419 4.0720 1.2734 4.3812 1.4778 1.6137 1.5499 1.3993 6.1410 3.4667 1.3418 2.2639 1.1322 4.4268 1.6544 1.0871 1.7130 2.3480 1.7145 2.5869 1.5110 2.3481 1.8718 1.4153 1.9943 1.7265 2.7208 5.5279 3.9490 2.3434 2.2558 7.0183 5.1862 6.0884 5.3222 6.1038 6.3942 5.5534 1.0900 1.0895 1.0877 1.0868 1.0915 1.0958 1.0916 1.1013 1.0767 1.0777 0.0043 0.0041 0.0084 0.0188 0.0679 0.0866 0.1034 0.1773 0.1711 0.0732 0.2634 0.3837 0.9733 1.2344 0.2697 0.3292 0.8538 1.3738 0.4386 0.8204 1.5537 1.4366 1.8131 0.5759 1.2477 0.6288 0.4764 0.5945 0.7654 0.6118 2.0790 1.5049 0.5397 1.9326 0.7163 0.8434 0.8691 0.8002 3.5272 2.0158 0.7963 1.3975 0.7120 2.8539 1.1492 0.8862 1.4289 1.9760 1.4479 2.3527 1.4383 2.3123 1.8669 1.4807 2.1706 1.8904 3.0203 6.2633 4.5502 2.8712 2.9186 10.1109 7.5860 9.1257 8.0502 9.3147 10.1424 9.1435 6.0968 6.1303 6.2617 6.2954 6.3675 6.4357 6.4328 6.5276 7.9183 7.9438 0.2979 0.0584 0.1486 0.4387 2.4423 0.1014 0.3637 7.5089 1.7708 0.8739 0.5741 4.3512 24.3782 13.9945 1.2101 2.7665 73.2758 20.3104 6.4854 13.8331 1.6905 0.2436 0.8485 0.0872 1.2211 39.3941 48.2703 0.2071 113.8010 33.4842 25.5708 151.7055 0.0279 1.1773 0.0015 1.0167 3.7671 0.0010 5.4570 1.1134 1.9795 3.7361 69.7548 0.0788 7.5900 7.8176 216.5482 18.4056 26.0813 72.1554 13.2538 88.9405 150.0461 187.4015 113.0514 12.0408 354.8986 77.6271 132.0317 28.2526 10.3168 732.7684 191.0398 441.4942 92.0584 0.4950 479.6895 600.2465 12.4051 0.3885 4.7724 0.9891 8.7407 35.0360 1.7718 39.2444 83.6230 97.2910 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.11 0.00 0.00 -0.25 0.00 0.00 0.35 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 -0.03 0.00 0.00 -0.17 0.00 0.00 -0.06 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 -0.13 0.00 0.00 0.16 0.00 0.00 -0.03 0.00 0.00 0.27 0.00 0.00 0.17 0.00 0.00 -0.16 0.00 0.00 -0.06 0.00 0.00 -0.22 0.00 0.00 0.17 0.00 0.00 0.07 0.00 0.00 -0.28 0.00 0.00 0.24 0.00 0.00 -0.11 0.00 0.00 0.42 0.00 0.00 0.26 0.00 0.00 -0.15 0.00 0.00 0.21 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.22 0.00 0.00 0.20 0.00 0.00 -0.28 0.00 0.00 0.15 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 0.06 0.00 0.00 -0.17 0.00 0.00 0.15 0.00 0.00 -0.38 0.00 0.00 0.38 0.00 0.00 -0.47 0.00 0.00 0.30 0.00 0.00 -0.14 -0.15 -0.03 0.00 0.17 -0.13 0.00 0.11 0.19 0.00 -0.02 0.08 0.00 0.14 0.02 0.00 0.01 -0.10 0.00 -0.03 -0.05 0.00 -0.02 -0.17 0.00 -0.06 -0.02 0.00 0.11 -0.08 0.00 0.02 -0.16 0.00 -0.01 -0.20 0.00 0.08 0.10 0.00 -0.16 -0.03 0.00 0.06 0.05 0.00 -0.20 0.10 0.00 0.01 0.18 0.00 -0.12 0.20 0.00 -0.06 -0.17 0.00 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