Gaussian 09 GINC-KIMIK2025 CBGUSER 000286346 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.14729999999992 0 1 AuxInfo=1/0/N:16,17,11,14,10,15,8,6,9,7,12,13,4,5,3,1,2/E:(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.2,16.1,17.1/rA:28O1O1N2NNC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s3s8;s6;s8;s1s4s7;s2s5s7;s9;s3s10;s11;s14s16;s7;s10;s11;s14;s15;s16;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26754.inp" -scrdir="/scratch/" chk=000286346.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286346 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 14 14 15 16 16 17 12 13 9 15 12 25 26 13 27 28 7 8 10 12 13 18 9 11 14 15 19 16 20 17 21 22 17 23 24 1.2166 1.2217 1.3935 1.3269 1.3911 1.0127 1.0104 1.3805 1.008 1.0107 1.508 1.4438 1.3731 1.5351 1.5366 1.1354 1.4249 1.4295 1.4338 1.4331 1.098 1.3729 1.0912 1.3707 1.092 1.0987 1.4257 1.09 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 12 25 13 13 27 7 7 8 6 6 6 12 12 13 6 6 9 3 3 8 6 6 15 8 8 16 1 1 4 2 2 5 9 9 17 3 3 10 11 11 17 14 14 16 3 4 4 4 5 5 5 6 6 6 7 7 7 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 15 25 26 26 27 28 28 8 10 10 12 13 18 13 18 18 9 11 11 8 14 14 15 19 19 16 20 20 4 7 7 5 7 7 17 21 21 10 22 22 17 23 23 16 24 24 118.0892 122.7941 119.3599 116.4069 123.0766 119.7711 116.6907 118.1261 122.9961 118.8711 116.8417 112.2973 106.4898 108.0636 106.0252 106.4452 117.7227 124.1763 118.101 122.3133 117.4696 120.217 119.6897 121.8448 118.4381 120.7773 119.3642 119.8584 120.3013 126.0111 113.6695 121.4601 120.7578 117.7288 119.8255 118.0759 122.0985 123.3094 117.29 119.4006 120.732 120.6424 118.6257 120.3469 120.8703 118.7828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 25 25 26 26 27 27 28 28 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 13 13 18 18 6 6 12 12 18 18 6 6 11 11 6 6 9 9 3 3 8 8 6 6 19 19 8 8 20 20 9 9 21 21 11 11 23 23 3 3 3 3 4 4 4 4 5 5 5 5 6 6 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 9 9 15 15 12 12 12 12 13 13 13 13 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 14 10 22 1 7 1 7 2 7 2 7 12 13 18 12 13 18 9 11 9 11 15 19 15 19 1 4 1 4 1 4 2 5 2 5 2 5 3 14 3 14 16 20 16 20 17 21 17 21 3 22 3 22 17 23 17 23 16 24 16 24 14 24 14 24 0.1125 -179.9835 -0.3385 179.6153 170.4836 -10.9753 4.6733 -176.7855 -176.7886 5.8481 -4.8469 177.7898 162.2558 -72.074 44.0613 -18.6992 106.971 -136.8937 179.665 -0.2938 0.5797 -179.3791 -179.8369 2.1002 -0.7987 -178.8616 8.3526 -170.0902 -119.4049 62.1523 126.7986 -51.6443 144.8872 -37.7301 -84.7923 92.5905 28.7251 -153.8922 -0.233 179.8655 179.7284 -0.1731 -179.9254 0.1668 0.116 -179.7919 -179.8037 0.2904 0.1024 -179.8035 0.7052 -179.2477 178.8339 -1.119 0.0131 -179.9828 179.9205 -0.0755 0.0296 -179.9344 179.9316 -0.0324 -0.0885 179.8762 179.9076 -0.1277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 40293 LenC2= 7158 LenP2D= 24322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.96D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00574 0.00655 0.01544 0.01666 0.01720 0.01735 0.01799 0.01834 0.01890 0.01943 0.01962 0.01973 0.01988 0.02044 0.02082 0.02101 0.02170 0.02232 0.02283 0.02618 0.03903 0.04189 0.04943 0.06226 0.07282 0.13218 0.15393 0.15711 0.16000 0.16000 0.16001 0.16007 0.16014 0.16020 0.16197 0.20570 0.21586 0.21956 0.22250 0.22534 0.23057 0.24258 0.24555 0.24914 0.25124 0.26108 0.26786 0.29158 0.30098 0.31449 0.33733 0.33822 0.34575 0.34670 0.34801 0.34805 0.36058 0.38191 0.38688 0.39506 0.40530 0.41343 0.42589 0.44727 0.45702 0.45892 0.46093 0.46445 0.47248 0.47431 0.48549 0.49022 0.49795 0.55498 0.58010 0.80673 0.95751 RFO step: Lambda=-3.34617043D-07. 1 2 3 0.00129998 0.00000162 0.00000000 0.00000142 0.00000090 0.00000090 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.38809 2.40903 2.62940 2.54305 2.59589 1.94467 1.92631 2.58979 1.92760 1.92764 2.87224 2.73823 2.64866 2.98289 2.94031 2.09199 2.74691 2.71236 2.70534 2.70212 2.06257 2.64060 2.06940 2.63727 2.06777 2.07195 2.70288 2.07016 2.06972 2.04320 2.09034 2.06497 2.12308 2.12132 2.06767 2.09411 2.10220 2.12380 2.05644 2.00173 1.99250 1.90725 1.93158 1.79972 1.81033 2.05609 2.16777 2.05929 2.14723 2.04524 2.09071 2.09664 2.10328 2.08217 2.11188 2.09894 2.07233 2.15473 2.14859 1.97799 2.13082 2.10696 2.04541 2.10565 2.04476 2.13278 2.16657 2.02769 2.08886 2.10573 2.09013 2.08732 2.09291 2.10008 2.09019 0.00036 3.13892 0.00911 3.13948 3.05566 -0.15012 0.01740 3.09480 -3.12941 0.01539 -0.00202 -3.14040 2.51279 -1.51535 0.50259 -0.67132 1.58372 -2.68153 3.12273 -0.00953 0.02205 -3.11021 -3.11404 0.07807 -0.01390 -3.10497 -0.14086 3.06467 -2.42580 0.77973 1.93085 -1.14681 2.92648 -0.21827 -1.06695 2.07148 0.85270 -2.29205 -0.01599 3.12871 3.11686 -0.02163 -3.13166 0.01846 0.01928 -3.11379 -3.12869 0.01143 0.00998 -3.13309 -0.00221 -3.13222 3.08948 -0.04053 -0.00506 3.13860 3.12814 -0.01139 0.00468 -3.14080 -3.13536 0.00234 -0.00732 3.13814 3.13221 -0.00552 0.00000 -0.00008 0.00001 0.00000 0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00003 -0.00006 0.00007 0.00001 -0.00014 -0.00006 0.00001 0.00002 0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00007 -0.00007 0.00001 -0.00005 0.00012 0.00000 -0.00009 0.00004 -0.00003 -0.00003 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00019 -0.00004 -0.00015 0.00008 -0.00006 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00005 -0.00006 0.00003 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00004 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 0.00000 -0.00005 0.00008 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00004 0.00020 -0.00001 -0.00047 -0.00015 -0.00007 0.00001 0.00004 0.00004 0.00004 0.00002 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00005 0.00000 0.00002 0.00007 -0.00005 0.00001 0.00003 0.00017 0.00001 -0.00019 -0.00014 0.00013 0.00001 0.00021 0.00007 0.00016 -0.00042 0.00009 -0.00012 -0.00011 0.00012 -0.00001 0.00005 -0.00008 0.00003 0.00005 -0.00028 0.00022 0.00002 0.00005 -0.00007 0.00016 -0.00006 -0.00013 0.00011 -0.00026 0.00014 -0.00002 0.00009 -0.00007 -0.00007 -0.00005 0.00012 -0.00002 -0.00003 0.00005 0.00002 -0.00005 0.00003 0.00032 0.00037 -0.00018 -0.00015 0.00034 0.00008 0.00036 0.00011 0.00037 0.00055 -0.00048 -0.00030 0.00128 0.00094 0.00094 0.00159 0.00125 0.00125 -0.00011 -0.00030 -0.00041 -0.00060 0.00025 0.00044 0.00054 0.00073 -0.00090 -0.00066 -0.00080 -0.00055 -0.00054 -0.00030 -0.00211 -0.00229 -0.00214 -0.00232 -0.00226 -0.00244 -0.00002 -0.00008 0.00016 0.00010 0.00004 0.00011 -0.00016 -0.00008 -0.00005 -0.00004 0.00000 0.00001 -0.00026 -0.00029 -0.00046 -0.00049 0.00011 0.00012 0.00003 0.00004 -0.00005 0.00001 -0.00006 0.00001 0.00000 -0.00007 -0.00001 -0.00008 -0.00007 -0.00014 0.00004 0.00003 0.00003 0.00004 0.00002 0.00006 -0.00001 -0.00005 -0.00006 -0.00007 0.00004 0.00015 -0.00006 0.00007 0.00002 0.00007 -0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00004 0.00008 -0.00012 -0.00015 -0.00013 -0.00006 0.00021 0.00016 -0.00015 0.00000 -0.00025 -0.00006 0.00012 0.00001 0.00005 0.00019 0.00005 -0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00004 0.00026 -0.00022 -0.00001 -0.00004 0.00005 0.00027 0.00002 -0.00032 0.00023 0.00029 -0.00051 0.00002 -0.00009 0.00007 0.00005 0.00001 -0.00006 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00049 -0.00022 0.00017 0.00000 -0.00079 -0.00124 0.00119 0.00074 -0.00131 -0.00121 -0.00041 -0.00030 -0.00051 -0.00079 -0.00051 -0.00010 -0.00038 -0.00010 0.00068 0.00074 0.00029 0.00035 -0.00101 -0.00100 -0.00060 -0.00060 -0.00014 0.00029 0.00015 0.00059 -0.00009 0.00035 -0.00028 -0.00039 -0.00068 -0.00078 -0.00052 -0.00063 0.00027 -0.00001 0.00022 -0.00006 -0.00028 0.00008 -0.00023 0.00014 0.00003 -0.00022 0.00029 0.00004 0.00039 0.00056 0.00040 0.00057 0.00030 0.00022 -0.00007 -0.00015 -0.00023 -0.00023 0.00003 0.00003 -0.00007 -0.00007 0.00001 0.00001 -0.00001 -0.00009 0.00004 -0.00002 0.00011 0.00003 0.00002 0.00008 0.00001 -0.00004 -0.00010 0.00013 0.00003 -0.00032 -0.00021 0.00000 0.00003 0.00012 0.00003 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00007 0.00000 0.00000 0.00003 0.00003 -0.00010 -0.00012 0.00004 -0.00006 0.00002 0.00003 -0.00001 0.00001 -0.00004 0.00002 0.00028 -0.00041 0.00014 0.00007 -0.00005 0.00008 -0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00044 -0.00003 -0.00045 0.00034 0.00003 -0.00037 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00006 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00018 0.00015 -0.00002 -0.00015 -0.00046 -0.00116 0.00155 0.00084 -0.00095 -0.00066 -0.00089 -0.00060 0.00077 0.00015 0.00043 0.00149 0.00087 0.00115 0.00057 0.00044 -0.00012 -0.00025 -0.00076 -0.00057 -0.00006 0.00013 -0.00104 -0.00036 -0.00064 0.00004 -0.00063 0.00005 -0.00239 -0.00268 -0.00282 -0.00310 -0.00279 -0.00307 0.00024 -0.00009 0.00037 0.00004 -0.00025 0.00020 -0.00039 0.00006 -0.00002 -0.00026 0.00029 0.00005 0.00014 0.00027 -0.00005 0.00008 0.00040 0.00034 -0.00004 -0.00011 -0.00028 -0.00021 -0.00003 0.00004 -0.00006 -0.00013 0.00001 -0.00006 2.38808 2.40894 2.62944 2.54303 2.59599 1.94470 1.92634 2.58986 1.92761 1.92760 2.87214 2.73836 2.64869 2.98257 2.94010 2.09198 2.74694 2.71248 2.70537 2.70217 2.06256 2.64059 2.06940 2.63728 2.06778 2.07196 2.70295 2.07016 2.06973 2.04323 2.09037 2.06486 2.12297 2.12136 2.06761 2.09413 2.10222 2.12379 2.05645 2.00169 1.99252 1.90753 1.93117 1.79986 1.81040 2.05603 2.16785 2.05927 2.14725 2.04520 2.09072 2.09664 2.10327 2.08217 2.11189 2.09896 2.07230 2.15516 2.14856 1.97754 2.13115 2.10699 2.04504 2.10564 2.04476 2.13278 2.16656 2.02765 2.08892 2.10571 2.09014 2.08733 2.09293 2.10006 2.09019 0.00018 3.13907 0.00909 3.13934 3.05520 -0.15128 0.01894 3.09564 -3.13036 0.01473 -0.00290 -3.14100 2.51356 -1.51520 0.50302 -0.66983 1.58459 -2.68038 3.12330 -0.00910 0.02193 -3.11047 -3.11480 0.07750 -0.01395 -3.10484 -0.14190 3.06431 -2.42644 0.77977 1.93022 -1.14676 2.92409 -0.22095 -1.06977 2.06838 0.84991 -2.29512 -0.01574 3.12862 3.11724 -0.02159 -3.13191 0.01866 0.01890 -3.11373 -3.12871 0.01116 0.01027 -3.13304 -0.00207 -3.13194 3.08942 -0.04044 -0.00466 3.13893 3.12810 -0.01149 0.00440 -3.14102 -3.13539 0.00238 -0.00738 3.13801 3.13221 -0.00558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000036 0.007562 0.001300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.193545e-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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 14 14 15 16 16 17 12 13 9 15 12 25 26 13 27 28 7 8 10 12 13 18 9 11 14 15 19 16 20 17 21 22 17 23 24 1.2637 1.2748 1.3914 1.3457 1.3737 1.0291 1.0194 1.3705 1.02 1.0201 1.5199 1.449 1.4016 1.5785 1.5559 1.107 1.4536 1.4353 1.4316 1.4299 1.0915 1.3973 1.0951 1.3956 1.0942 1.0964 1.4303 1.0955 1.0952 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 12 12 25 13 13 27 7 7 8 6 6 6 12 12 13 6 6 9 3 3 8 6 6 15 8 8 16 1 1 4 2 2 5 9 9 17 3 3 10 11 11 17 14 14 16 3 4 4 4 5 5 5 6 6 6 7 7 7 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 15 25 26 26 27 28 28 8 10 10 12 13 18 13 18 18 9 11 11 8 14 14 15 19 19 16 20 20 4 7 7 5 7 7 17 21 21 10 22 22 17 23 23 16 24 24 117.0668 119.7677 118.3139 121.6437 121.5428 118.4685 119.9837 120.4471 121.6849 117.8251 114.6908 114.162 109.2775 110.6714 103.1165 103.7245 117.8052 124.204 117.9887 123.0272 117.1838 119.7888 120.1283 120.5093 119.2998 121.0018 120.2606 118.7359 123.4567 123.1051 113.3302 122.0869 120.7197 117.1931 120.6447 117.1562 122.1991 124.1355 116.1783 119.6831 120.6496 119.7559 119.5944 119.9147 120.326 119.759 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 9 9 25 25 26 26 27 27 28 28 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 13 13 18 18 6 6 12 12 18 18 6 6 11 11 6 6 9 9 3 3 8 8 6 6 19 19 8 8 20 20 9 9 21 21 11 11 23 3 3 3 3 4 4 4 4 5 5 5 5 6 6 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 9 9 15 15 12 12 12 12 13 13 13 13 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 14 10 22 1 7 1 7 2 7 2 7 12 13 18 12 13 18 9 11 9 11 15 19 15 19 1 4 1 4 1 4 2 5 2 5 2 5 3 14 3 14 16 20 16 20 17 21 17 21 3 22 3 22 17 23 17 23 16 24 16 24 14 24 14 0.0205 179.8471 0.5219 179.8792 175.0765 -8.6015 0.9967 177.3187 -179.302 0.8816 -0.1155 -179.9318 143.9723 -86.8231 28.7961 -38.4639 90.7406 -153.6402 178.9192 -0.5461 1.2634 -178.202 -178.4213 4.473 -0.7961 -177.9018 -8.0706 175.5926 -138.9879 44.6753 110.6296 -65.7072 167.6752 -12.5057 -61.1317 118.6873 48.8562 -131.3247 -0.916 179.2617 178.5832 -1.239 -179.4307 1.0575 1.1049 -178.4069 -179.2609 0.6547 0.5716 -179.5129 -0.1266 -179.4628 177.014 -2.3221 -0.2901 179.8284 179.229 -0.6524 0.2684 -179.9547 -179.6428 0.1341 -0.4194 179.8024 179.4622 -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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.14729999999992 AuxInfo=1/0/N:16,17,11,14,10,15,8,6,9,7,12,13,4,5,3,1,2/E:(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.2,16.1,17.1/rA:28O1O1N2NNC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s3s8;s6;s8;s1s4s7;s2s5s7;s9;s3s10;s11;s14s16;s7;s10;s11;s14;s15;s16;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.268690 0.000000 5.162244 6.206521 0.000000 2.263421 3.061038 6.566114 0.000000 3.929702 2.271283 4.948061 3.949764 0.000000 2.958242 3.594108 2.843157 3.809069 2.882937 0.000000 2.456143 2.402831 4.350778 2.450759 2.498139 1.508038 0.000000 4.374483 4.059253 2.468779 4.944007 3.507264 1.443752 2.532064 0.000000 5.268663 5.414898 1.393520 6.209259 4.507066 2.455313 3.827898 1.424855 0.000000 2.768918 4.682776 2.429611 4.365885 3.507919 1.373064 2.532733 2.425708 2.770210 0.000000 5.225147 3.734786 3.745698 5.197875 3.837133 2.538990 2.961330 1.429476 2.447935 3.762266 0.000000 1.216600 3.147932 5.248013 1.391099 3.291293 2.592525 1.535080 3.888940 5.031945 2.984992 4.456238 0.000000 3.456830 1.221697 5.122497 2.936551 1.380492 2.528543 1.536557 3.195305 4.483474 3.515920 3.271417 2.486009 0.000000 6.654495 6.280817 2.416834 7.410338 5.533984 3.778499 5.010392 2.478398 1.433827 4.203801 2.819877 6.324655 5.507391 0.000000 4.099072 5.889037 1.326864 5.786654 4.518450 2.426624 3.838384 2.780127 2.333166 1.433141 4.206138 4.407903 4.719125 3.625965 0.000000 6.564025 4.871881 4.196753 6.537734 4.959536 3.781172 4.334214 2.436562 2.804221 4.860758 1.372928 5.824224 4.531443 2.426186 4.991610 0.000000 7.190086 6.053750 3.673147 7.541106 5.715024 4.275102 5.202342 2.832982 2.426883 5.042681 2.432746 6.642975 5.520870 1.370726 4.758332 1.425740 0.000000 3.165327 2.539128 4.788093 2.623409 3.364608 2.129666 1.135450 2.668150 4.038035 3.314935 2.656926 2.146640 2.153622 5.029229 4.483677 3.962955 4.994064 0.000000 2.043950 4.901908 3.392657 4.021582 3.726944 2.163746 2.793729 3.441842 3.865916 1.097996 4.691802 2.654448 3.758418 5.298766 2.181329 5.872060 6.129691 3.688764 0.000000 5.015536 2.896613 4.641274 4.539984 3.592696 2.786224 2.606976 2.182627 3.438265 4.144342 1.091193 4.056329 2.726818 3.910989 4.881435 2.137135 3.422254 2.080862 4.907116 0.000000 7.403018 7.314245 2.604919 8.350837 6.394935 4.627606 5.960881 3.452333 2.173069 4.802745 3.911561 7.198424 6.485907 1.092029 3.927887 3.432515 2.159218 6.041866 5.864504 5.002738 0.000000 4.488984 6.794559 2.074764 6.429148 5.284278 3.414497 4.721672 3.878851 3.324095 2.192520 5.304451 5.040231 5.596858 4.490860 1.098736 6.055844 5.715722 5.431201 2.495485 5.968910 4.589488 0.000000 7.318890 5.104913 5.286069 6.996587 5.540954 4.678585 4.984214 3.430279 3.893997 5.848068 2.144431 6.464082 5.016547 3.398607 6.065141 1.090027 2.170249 4.463079 6.818754 2.471764 4.318588 7.136501 0.000000 8.275598 6.961227 4.559553 8.569768 6.685335 5.365118 6.260604 3.922645 3.425919 6.108627 3.405103 7.712115 6.512826 2.144890 5.729919 2.172027 1.090095 5.994176 7.200418 4.301377 2.510351 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|27 H 1S|2S|28 H 1S|2S 1.13242 0.85927 0.96906 0.83909 1.25144 1.10213 1.06700 0.42194 0.28535 0.29831 1.13242 0.85927 0.96765 0.83876 1.05211 1.12593 1.23967 0.35685 0.27792 0.38696 1.15975 0.83029 0.88839 0.74790 1.09532 0.98069 0.85152 0.14257 0.12497 0.18375 1.15913 0.83125 0.82678 0.73373 1.01481 1.04585 1.08608 0.25594 0.29580 0.37010 1.15911 0.83126 0.82764 0.71504 1.15535 0.98761 1.00850 0.48529 0.18607 0.24445 1.17434 0.81382 0.75063 0.39606 0.89216 0.89415 0.81996 -0.16769 -0.05438 0.11691 1.17418 0.81394 0.71528 0.70494 0.88093 0.93552 0.86644 0.09804 0.21672 0.06763 1.17429 0.81372 0.75057 0.46362 0.91259 0.89482 0.82318 -0.12737 -0.06289 0.12353 1.17436 0.81379 0.76214 0.40628 0.93486 0.84793 0.80634 0.01093 0.14621 0.17392 1.17433 0.81392 0.74807 0.59466 0.95578 0.88622 0.79770 0.16861 0.03496 0.17659 1.17432 0.81396 0.75144 0.54845 0.94353 0.88885 0.80790 0.10281 0.14426 0.18774 1.17452 0.81395 0.78989 0.21725 0.86153 0.81980 0.81414 0.12435 0.04377 0.12779 1.17452 0.81402 0.79113 0.24069 0.76405 0.84504 0.88563 0.14613 0.02827 0.11103 1.17439 0.81398 0.75712 0.53483 0.91986 0.90524 0.79396 0.15243 0.09055 0.16982 1.17441 0.81408 0.76721 0.51848 0.87879 0.91542 0.79555 0.15773 0.18636 0.20955 1.17438 0.81405 0.75384 0.54249 0.91689 0.90049 0.80357 -0.00679 0.16339 0.22255 1.17439 0.81411 0.75579 0.52935 0.92999 0.88870 0.80309 0.11864 0.01810 0.18615 0.49403 0.22948 0.50112 0.19101 0.51914 0.22630 0.51252 0.22196 0.51589 0.24305 0.51817 0.24692 0.51789 0.24513 0.48928 0.16390 0.49368 0.17698 0.49357 0.16010 0.49154 0.17297 1.1929 1.0384 -2.1719 2.6867 -90.9362 -95.8802 -100.5654 -3.8287 3.1650 6.9818 4.8578 -0.0863 -4.7715 -3.8287 3.1650 6.9818 16.2589 -37.2987 15.5158 14.4336 30.1110 -1.9331 -4.3943 -27.8196 18.9772 31.4459 -2717.3815 -986.3570 -869.8422 -76.0711 -17.9511 -213.7122 195.4182 -229.7489 250.4502 -677.8435 -693.5793 -314.3539 136.6154 -1.7554 -105.2673 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 0 218.14729999999992 AuxInfo=1/0/N:16,17,11,14,10,15,8,6,9,7,12,13,4,5,3,1,2/E:(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.2,16.1,17.1/rA:28O1O1N2NNC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s3s8;s6;s8;s1s4s7;s2s5s7;s9;s3s10;s11;s14s16;s7;s10;s11;s14;s15;s16;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.308143 0.000000 5.080912 6.473613 0.000000 2.323380 2.762742 6.595103 0.000000 4.465556 2.315033 4.864668 4.067280 0.000000 2.926392 3.754814 2.890254 3.817709 2.823620 0.000000 2.503511 2.464269 4.409903 2.469016 2.499610 1.519926 0.000000 4.209488 4.515524 2.500754 4.986395 3.512416 1.449008 2.577185 0.000000 5.100621 5.857346 1.391420 6.254982 4.486837 2.485480 3.890156 1.453604 0.000000 2.883092 4.655763 2.452585 4.358978 3.367276 1.401613 2.551981 2.441337 2.781825 0.000000 5.023582 4.451142 3.774932 5.289200 3.935482 2.549125 3.028604 1.435320 2.476162 3.788893 0.000000 1.263723 3.075892 5.274836 1.373684 3.591648 2.608856 1.578477 3.873487 5.029483 3.049706 4.440042 0.000000 3.675108 1.274806 5.225023 2.870029 1.370455 2.582083 1.555946 3.426017 4.692559 3.442541 3.648762 2.578090 0.000000 6.421156 6.860476 2.409478 7.463007 5.551009 3.800112 5.072586 2.496025 1.431605 4.213278 2.838663 6.299464 5.783492 0.000000 4.117920 5.943363 1.345723 5.774462 4.363189 2.453787 3.861739 2.796106 2.334753 1.429900 4.226916 4.442186 4.687592 3.629556 0.000000 6.333051 5.694598 4.228404 6.655030 5.094550 3.815721 4.425829 2.465517 2.838615 4.904127 1.397343 5.816348 4.956196 2.446298 5.025560 0.000000 6.943335 6.798243 3.696801 7.635646 5.808862 4.313263 5.289081 2.865781 2.456397 5.080646 2.456841 6.628432 5.896178 1.395585 4.789810 1.430301 0.000000 3.072003 2.628052 4.898394 2.696115 3.217320 2.155620 1.107032 2.688358 4.114227 3.408920 2.630910 2.123724 2.112774 5.085105 4.585305 3.970103 5.033401 0.000000 2.383671 4.657869 3.414425 3.974590 3.557370 2.170051 2.777931 3.444232 3.871021 1.091466 4.705459 2.746097 3.557183 5.301861 2.182533 5.904885 6.159010 3.767184 0.000000 4.871783 3.704543 4.687533 4.677893 3.740466 2.813141 2.696597 2.200796 3.477776 4.195329 1.095080 4.075018 3.159968 3.933282 4.921578 2.150146 3.440531 2.014825 4.945980 0.000000 7.164674 7.852320 2.580275 8.388109 6.385852 4.646968 6.016358 3.469158 2.162578 4.802079 3.932330 7.167330 6.729525 1.094216 3.921158 3.454953 2.184583 6.108649 5.859038 5.027128 0.000000 4.580831 6.747268 2.077257 6.404952 5.097697 3.442282 4.740301 3.892507 3.317516 2.190779 5.322618 5.091090 5.505989 4.485447 1.096428 6.084304 5.739269 5.544809 2.507293 6.008497 4.570803 0.000000 7.068518 6.007581 5.323510 7.121570 5.705002 4.706411 5.068316 3.455761 3.934052 5.890558 2.161504 6.444853 5.469665 3.433597 6.101502 1.095480 2.189396 4.438210 6.849159 2.467562 4.359808 7.168312 0.000000 8.011024 7.767953 4.574132 8.679549 6.801242 5.408486 6.357950 3.960923 3.451506 6.146858 3.442564 7.699522 6.917994 2.165821 5.757292 2.190991 1.095250 6.043057 7.230751 4.332777 2.531740 6.647957 2.514948 0.000000 3.232547 1.964534 6.941594 1.029074 3.745085 4.070612 2.576265 5.104098 6.461348 4.803210 5.198405 2.085590 2.478003 7.590512 6.220039 6.533562 7.625606 2.653376 4.538118 4.445494 8.569044 6.928371 6.890387 8.640134 0.000000 2.558740 3.667488 7.320355 1.019362 4.986097 4.656991 3.415628 5.869873 7.079758 5.026153 6.223432 2.062624 3.850181 8.314679 6.414582 7.578422 8.532170 3.631512 4.490939 5.627634 9.207372 6.938054 8.044199 9.575775 1.788512 0.000000 4.437168 3.234644 3.968396 4.562952 1.020042 2.408613 2.665340 3.026541 3.747571 2.697686 3.742505 3.799594 2.093141 4.861551 3.486081 4.832503 5.317013 3.485079 3.040032 3.836514 5.603203 4.199263 5.592661 6.319645 4.432306 5.455313 0.000000 5.352951 2.540506 5.709170 4.689161 1.020065 3.837673 3.434366 4.422711 5.335696 4.323581 4.703673 4.428622 2.061898 6.299121 5.240564 5.755005 6.483809 4.058034 4.444847 4.442600 7.106255 5.907076 6.265295 7.413690 4.213712 5.567378 1.766639 0.000000 0.7857872 0.3402421 0.2894441 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 40293 LenC2= 7131 LenP2D= 24169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.25D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -777.306065263607 -777.214593916039 0.091471347568 -777.523553044327 -0.308959128288 -777.539389977113 -0.015836932786 -777.617574502874 -0.078184525761 -777.622713016481 -0.005138513606 -777.623113904898 -0.000400888417 -777.623185428034 -0.000071523136 -777.623194566669 -0.000009138635 -777.623053742623 0.000140824047 -777.623053874294 -0.000000131671 -777.623054083346 -0.000000209052 -777.623054248799 -0.000000165453 -777.623054281214 -0.000000032416 -777.623054282426 -0.000000001212 -777.623054282544 -0.000000000118 -777.623054282555 -0.000000000011 -777.623054283 17 7.746896488510e+02 -4.136132950687e+03 1.422941585714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.69304102e-01 4.08553455e-01 -8.54478117e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009246612 -0.052990760 0.044152749 0.024080164 0.059066332 -0.027596976 -0.018259896 -0.001397458 -0.003091510 -0.005439697 0.001224260 -0.006943242 -0.003773990 -0.000915796 0.006186234 0.001283531 0.012573520 -0.004865598 -0.015051928 0.014289465 0.004958739 0.004647082 0.004554691 -0.000615130 -0.009977614 -0.012363704 0.003758869 0.003205468 -0.026925603 0.013358621 0.018415284 -0.000540173 0.005262700 0.009658219 0.051788904 -0.028442220 -0.013995206 -0.044894949 0.010846538 0.004356936 -0.016753446 0.010313481 0.010544869 -0.001353338 0.002408077 -0.014744604 0.005991913 -0.006886357 -0.005915415 0.015495525 -0.009988045 0.010325750 -0.013486959 -0.006609076 -0.004354185 0.003703384 -0.002842509 0.000736382 0.002474310 -0.001883848 0.000149512 -0.001827579 0.001013446 -0.001025959 0.000847632 -0.000778631 0.000604000 0.003462997 -0.001688718 -0.003676358 0.000138175 -0.000996987 -0.005750170 0.005367861 -0.007305314 0.005175820 -0.004594081 0.007399075 -0.005127189 -0.007248104 0.007906577 0.004662579 0.004312983 -0.007030943 0.059066332 0.015569433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -777.637736380633 -777.637762541487 -0.000026160853 -777.637757182944 0.000005358543 -777.637763205518 -0.000006022573 -777.637763408950 -0.000000203432 -777.637763423070 -0.000000014121 -777.637763424790 -0.000000001719 -777.637763424880 -0.000000000090 -777.637763424886 -0.000000000006 -777.637763424893 -0.000000000007 -777.637763425 10 7.739312005102e+02 -4.107022732412e+03 1.408801081571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760510 -18.744238 -14.047106 -14.021015 -14.005072 -10.035095 -10.020022 -9.950929 -9.950792 -9.946733 -9.943248 -9.937878 -9.923412 -9.923052 -9.921126 -9.920528 -9.915502 -0.974107 -0.956219 -0.873767 -0.855385 -0.833359 -0.785974 -0.765240 -0.700259 -0.691513 -0.680100 -0.591647 -0.581939 -0.577247 -0.559237 -0.531777 -0.515062 -0.495751 -0.488218 -0.477824 -0.459575 -0.439765 -0.433428 -0.410874 -0.400984 -0.393998 -0.385928 -0.378634 -0.373877 -0.369851 -0.360316 -0.350970 -0.339493 -0.321973 -0.316777 -0.314495 -0.285060 -0.257095 -0.241327 -0.236471 -0.234380 -0.218160 -0.214489 -0.208479 -0.096591 -0.060227 -0.054517 -0.032810 -0.027815 0.026338 0.045169 0.073977 0.079752 0.091451 0.101741 0.105857 0.112678 0.121535 0.128975 0.137284 0.140449 0.147505 0.155040 0.168253 0.184693 0.189234 0.197451 0.211593 0.214193 0.220140 0.231563 0.238537 0.250418 0.254771 0.268478 0.274281 0.284614 0.291966 0.295348 0.297011 0.313165 0.316891 0.334084 0.340235 0.343453 0.348740 0.353673 0.362781 0.365787 0.369984 0.375891 0.390183 0.391867 0.399385 0.410907 0.414081 0.430111 0.436852 0.442443 0.447653 0.458146 0.459202 0.480338 0.488293 0.497694 0.502163 0.510648 0.533277 0.541041 0.548264 0.557317 0.560037 0.582591 0.603706 0.608608 0.617278 0.633193 0.656576 0.657072 0.684042 0.698776 0.710408 0.746606 0.772686 0.785281 0.795420 0.808690 0.819906 0.841671 0.879304 0.884662 0.903680 0.918830 0.924974 0.936874 0.955305 0.956932 0.970678 0.980932 0.999581 1.009770 1.019661 1.061502 1.110789 1.125320 1.145105 1.156501 1.181806 1.219124 1.224042 1.283600 1.335041 1.366191 1.377527 1.430997 1.473537 1.494856 1.655008 1.683472 22.281440 22.413325 22.474911 22.495275 22.540486 22.563543 22.616902 22.654163 22.668056 22.681638 22.740194 22.774059 31.432586 31.467899 31.540704 41.529767 41.546476 29.117648 29.117376 22.045264 22.045093 22.045801 15.958586 15.958444 15.953578 15.954780 15.954352 15.954848 15.953008 15.954171 15.955371 15.955715 15.953030 15.954075 2.441871 2.532358 1.804980 2.129980 2.149674 1.596373 1.566807 1.637329 1.674031 1.664057 1.598844 1.589630 1.705600 1.523528 1.550491 1.449639 1.406017 1.291746 1.454218 1.396190 1.521457 1.259797 1.413230 1.491355 1.488134 1.671335 1.385674 1.306417 1.645937 1.820779 1.968668 1.573811 1.437471 1.493048 1.123609 1.306761 1.986529 1.245634 2.032955 2.064217 1.681101 2.034363 2.018815 1.551013 1.584270 1.964144 1.822598 1.948760 1.669267 1.434717 1.485060 1.291459 1.308864 1.365477 1.494546 1.797418 1.456495 1.370613 1.417706 1.274610 1.540549 1.450414 1.417302 1.464146 1.798692 1.856482 1.319976 1.526298 1.362371 1.498212 1.245184 1.186695 1.344001 1.582356 1.423024 1.789921 1.476600 1.448963 1.872620 1.903512 1.788026 1.837134 1.507107 1.909326 1.903606 1.578113 1.610491 1.670182 1.902150 1.912819 1.604786 2.170454 1.917588 2.045011 2.126082 2.059284 2.310559 2.300377 2.241496 2.245777 2.156685 2.203601 2.485606 2.300109 2.563368 2.301803 2.047285 2.534056 2.349321 2.555958 2.358609 1.925499 2.210780 2.261435 3.102558 2.435625 2.221586 2.347765 2.518715 2.480264 2.297832 2.401091 2.312888 2.578517 2.516291 2.601879 2.520718 2.943608 2.771167 2.662355 2.815549 2.810389 2.888229 2.933811 2.577765 2.911468 2.908289 2.943722 2.915875 2.993589 2.941166 2.888677 2.884916 2.626878 2.896277 2.788079 2.629499 2.934341 2.857192 3.104258 3.261523 3.370286 3.231935 3.057325 2.944286 3.744932 5.134491 5.127613 57.411287 57.396421 57.407085 57.398821 57.408473 57.401656 57.407965 57.399431 57.398475 57.399653 57.394281 57.380479 80.073861 80.073734 80.068767 105.845040 105.845222 7.739312005102D+02 PT2789.600S 2018-03-27T19:54:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N C C C C C C C C C C C C H H H H H H H H H H H -0.226021 -0.237539 -0.005153 -0.619457 -0.600314 0.364044 -0.473606 0.233939 -0.076748 -0.350838 -0.363256 0.213009 0.199502 -0.312183 -0.417566 -0.284865 -0.218312 0.276484 0.307874 0.254557 0.265520 0.241061 0.234908 0.236984 0.346821 0.329333 0.346333 0.335490 0.00000 -10.03510 -10.02002 -9.95093 -9.95079 -9.94673 -9.94325 -9.93788 -9.92341 -9.92305 -9.92113 -9.92053 -9.91550 -0.97411 -0.95622 -0.87377 -0.85539 -0.83336 -0.78597 -0.76524 -0.70026 -0.69151 -0.68010 -0.59165 -0.58194 -0.57725 -0.55924 -0.53178 -0.51506 -0.49575 -0.48822 -0.47782 -0.45957 -0.43976 -0.43343 -0.41087 -0.40098 -0.39400 -0.38593 -0.37863 -0.37388 -0.36985 -0.36032 -0.35097 -0.33949 -0.32197 -0.31678 -0.31449 -0.28506 -0.25710 -0.24133 -0.23647 -0.23438 -0.21816 -0.21449 -0.20848 -0.09659 -0.06023 -0.05452 -0.03281 -0.02782 0.02634 0.04517 0.07398 0.07975 0.09145 0.10174 0.10586 0.11268 0.12153 0.12898 0.13728 0.14045 0.14751 0.15504 0.16825 0.18469 0.18923 0.19745 0.21159 0.21419 0.22014 0.23156 0.23854 0.25042 0.25477 0.26848 0.27428 0.28461 0.29197 0.29535 0.29701 0.31317 0.31689 0.33408 0.34024 0.34345 0.34874 0.35367 0.36278 0.36579 0.36998 0.37589 0.39018 0.39187 0.39938 0.41091 0.41408 0.43011 0.43685 0.44244 0.44765 0.45815 0.45920 0.48034 0.48829 0.49769 0.50216 0.51065 0.53328 0.54104 0.54826 0.55732 0.56004 0.58259 0.60371 0.60861 0.61728 0.63319 0.65658 0.65707 0.68404 0.69878 0.71041 0.74661 0.77269 0.78528 0.79542 0.80869 0.81991 0.84167 0.87930 0.88466 0.90368 0.91883 0.92497 0.93687 0.95530 0.95693 0.97068 0.98093 0.99958 1.00977 1.01966 1.06150 1.11079 1.12532 1.14510 1.15650 1.18181 1.21912 1.22404 1.28360 1.33504 1.36619 1.37753 1.43100 1.47354 1.49486 1.65501 1.68347 22.28144 22.41332 22.47491 22.49528 22.54049 22.56354 22.61690 22.65416 22.66806 22.68164 22.74019 22.77406 31.43259 31.46790 31.54070 41.52977 41.54648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76051 -18.74424 -14.04711 -14.02102 -14.00507 -10.03510 -10.02002 -9.95093 -9.95079 -9.94673 -9.94325 -9.93788 -9.92341 -9.92305 -9.92113 -9.92053 -9.91550 -0.97411 -0.95622 -0.87377 -0.85539 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|27 H 1S|2S|28 H 1S|2S 1.13252 0.85919 0.97402 0.85762 1.24406 1.07430 1.05983 0.43517 0.35735 0.25226 1.13250 0.85924 0.96726 0.87085 1.04999 1.11121 1.22351 0.31797 0.34156 0.42611 1.15980 0.83024 0.89206 0.76237 1.07679 0.98865 0.84392 0.12768 0.11884 0.21270 1.15913 0.83125 0.82590 0.74037 1.00615 1.10162 1.03532 0.24582 0.40836 0.26334 1.15913 0.83126 0.82846 0.72485 1.09343 1.02410 1.02506 0.37199 0.26055 0.27452 1.17437 0.81386 0.74961 0.43124 0.89186 0.88821 0.80515 -0.19336 -0.04536 0.13515 1.17423 0.81393 0.71510 0.72838 0.87446 0.93501 0.85451 0.09585 0.21330 0.06935 1.17434 0.81375 0.74977 0.48706 0.90576 0.89234 0.81063 -0.14221 -0.08192 0.14675 1.17438 0.81381 0.76245 0.41476 0.93101 0.84842 0.79786 0.00037 0.14403 0.18578 1.17436 0.81395 0.75194 0.56555 0.94677 0.89010 0.78533 0.17505 0.02962 0.17414 1.17436 0.81399 0.75047 0.56220 0.93314 0.88847 0.79848 0.11292 0.13773 0.20472 1.17458 0.81408 0.78850 0.23232 0.83495 0.77080 0.85621 0.11544 0.11483 0.09573 1.17460 0.81409 0.79119 0.25656 0.79051 0.80631 0.86103 0.10997 0.04596 0.11513 1.17441 0.81399 0.75710 0.54613 0.91911 0.90706 0.77979 0.13877 0.08161 0.18339 1.17442 0.81412 0.76863 0.51096 0.87210 0.92730 0.78365 0.14367 0.17956 0.22183 1.17442 0.81409 0.75461 0.54475 0.91034 0.90289 0.78909 -0.00819 0.15687 0.22419 1.17442 0.81414 0.75570 0.54258 0.93103 0.88586 0.78675 0.11808 0.02051 0.19838 0.50599 0.20868 0.50990 0.21774 0.51772 0.25401 0.51138 0.22439 0.51607 0.24090 0.51546 0.25313 0.51503 0.24950 0.46955 0.15921 0.48846 0.18025 0.48472 0.15852 0.48601 0.17502 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 N N N C C C C C C C C C C C C H H H H H H H H H H H -0.246337 -0.300189 -0.013053 -0.617256 -0.593340 0.349273 -0.474123 0.243733 -0.072875 -0.306803 -0.376465 0.202557 0.234633 -0.301371 -0.396228 -0.263053 -0.227449 0.285332 0.272360 0.228270 0.264231 0.243035 0.231408 0.235464 0.371236 0.331285 0.356761 0.338964 0.00000 2.19455283e-01 2.03496940e-01 -1.30606894e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5578 0.5172 -3.3197 3.4057 -92.0007 -93.8786 -104.2055 -7.0893 4.0022 4.7044 4.6942 2.8163 -7.5106 -7.0893 4.0022 4.7044 -5.2391 -37.0251 -4.4860 12.6453 15.1710 12.7743 -7.9254 -29.5686 13.8392 29.8060 -2865.7768 -986.1810 -937.3462 -157.4715 60.6750 -243.3587 125.7580 -228.5737 197.0322 -702.2470 -725.5484 -304.2469 123.5052 9.9153 -113.3290 0 -777.6377634 4.86E-9 4.002E-5 3.4900564,2.093882,-5.5839384,-5.2707178,2.9755273,3.4975977 C01 [X(C12H11N3O2)] 0.2194553 0.2034969 -1.3060689 @ -0.000093443 -0.000014301 -0.000017739 -0.000066051 -0.000010745 0.000075135 -0.000000566 -0.000008093 0.000004232 -0.000082549 0.000129615 -0.000069153 -0.000042134 -0.000050208 -0.000015566 0.000096567 0.000005078 -0.000025481 -0.000048932 0.000009147 0.000016675 -0.000010780 0.000000210 -0.000003379 -0.000000497 -0.000014381 -0.000014588 0.000007711 0.000004173 0.000023421 -0.000041779 0.000046600 0.000009674 0.000056946 -0.000126230 0.000018162 0.000161290 0.000087107 0.000010851 -0.000016875 0.000007956 0.000009205 0.000018438 -0.000005552 0.000004852 0.000019507 0.000016159 -0.000016161 -0.000004085 -0.000021695 0.000000365 0.000018903 0.000016631 0.000004694 0.000009455 0.000008046 -0.000004668 -0.000012905 -0.000001391 -0.000006495 -0.000001943 -0.000006298 -0.000006116 -0.000010594 -0.000005703 0.000003607 0.000003817 -0.000003064 -0.000003670 -0.000001547 -0.000010448 0.000000406 0.000021559 -0.000047111 -0.000033137 0.000007096 -0.000023988 0.000001145 0.000031132 -0.000011390 0.000013371 -0.000017739 0.000029877 0.000020357 218.14729999999992 AuxInfo=1/0/N:16,17,11,14,10,15,8,6,9,7,12,13,4,5,3,1,2/E:(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.2,16.1,17.1/rA:28O1O1N2NNC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s3s8;s6;s8;s1s4s7;s2s5s7;s9;s3s10;s11;s14s16;s7;s10;s11;s14;s15;s16;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000286346 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:16,17,11,14,10,15,8,6,9,7,12,13,4,5,3,1,2/E:(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.2,16.1,17.1/rA:28O1O1N2NNC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s3s8;s6;s8;s1s4s7;s2s5s7;s9;s3s10;s11;s14s16;s7;s10;s11;s14;s15;s16;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27477.inp" -scrdir="/scratch/" chk=000286346-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 000286346 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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| 0.000185 0.000068 0.058526 0.019170 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.737177e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1146.6526858951 192 452 192 60 60 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 0 218.14729999999992 AuxInfo=1/0/N:16,17,11,14,10,15,8,6,9,7,12,13,4,5,3,1,2/E:(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.2,16.1,17.1/rA:28O1O1N2NNC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s3s8;s6;s8;s1s4s7;s2s5s7;s9;s3s10;s11;s14s16;s7;s10;s11;s14;s15;s16;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.308143 0.000000 5.080912 6.473614 0.000000 2.323379 2.762742 6.595103 0.000000 4.465556 2.315033 4.864668 4.067280 0.000000 2.926392 3.754813 2.890255 3.817708 2.823620 0.000000 2.503510 2.464269 4.409904 2.469016 2.499610 1.519926 0.000000 4.209488 4.515524 2.500754 4.986394 3.512416 1.449008 2.577185 0.000000 5.100621 5.857346 1.391420 6.254982 4.486837 2.485480 3.890156 1.453604 0.000000 2.883092 4.655763 2.452585 4.358978 3.367277 1.401613 2.551981 2.441337 2.781825 0.000000 5.023582 4.451143 3.774933 5.289200 3.935482 2.549126 3.028605 1.435320 2.476162 3.788893 0.000000 1.263723 3.075892 5.274836 1.373684 3.591648 2.608856 1.578477 3.873486 5.029483 3.049706 4.440041 0.000000 3.675108 1.274806 5.225023 2.870029 1.370455 2.582083 1.555946 3.426016 4.692559 3.442541 3.648762 2.578090 0.000000 6.421156 6.860476 2.409477 7.463007 5.551009 3.800112 5.072586 2.496025 1.431605 4.213277 2.838663 6.299464 5.783492 0.000000 4.117920 5.943363 1.345723 5.774462 4.363189 2.453787 3.861738 2.796106 2.334753 1.429900 4.226916 4.442186 4.687592 3.629555 0.000000 6.333051 5.694598 4.228404 6.655030 5.094551 3.815722 4.425829 2.465518 2.838614 4.904127 1.397343 5.816348 4.956196 2.446298 5.025560 0.000000 6.943336 6.798243 3.696801 7.635646 5.808863 4.313264 5.289082 2.865781 2.456397 5.080646 2.456842 6.628432 5.896179 1.395585 4.789810 1.430302 0.000000 3.072003 2.628052 4.898395 2.696115 3.217320 2.155620 1.107033 2.688358 4.114227 3.408920 2.630910 2.123724 2.112774 5.085105 4.585305 3.970103 5.033401 0.000000 2.383671 4.657869 3.414425 3.974589 3.557370 2.170051 2.777930 3.444231 3.871021 1.091466 4.705459 2.746097 3.557182 5.301860 2.182533 5.904884 6.159010 3.767185 0.000000 4.871784 3.704543 4.687533 4.677894 3.740466 2.813141 2.696598 2.200795 3.477775 4.195329 1.095080 4.075018 3.159968 3.933282 4.921578 2.150146 3.440532 2.014825 4.945980 0.000000 7.164673 7.852320 2.580274 8.388109 6.385852 4.646968 6.016358 3.469158 2.162578 4.802079 3.932330 7.167330 6.729525 1.094216 3.921158 3.454954 2.184583 6.108649 5.859038 5.027128 0.000000 4.580831 6.747268 2.077257 6.404952 5.097697 3.442282 4.740300 3.892507 3.317516 2.190778 5.322618 5.091090 5.505989 4.485446 1.096428 6.084304 5.739269 5.544809 2.507293 6.008496 4.570803 0.000000 7.068518 6.007582 5.323510 7.121570 5.705002 4.706411 5.068317 3.455761 3.934052 5.890557 2.161503 6.444852 5.469665 3.433597 6.101502 1.095480 2.189396 4.438209 6.849158 2.467562 4.359808 7.168312 0.000000 8.011024 7.767953 4.574132 8.679548 6.801242 5.408485 6.357950 3.960923 3.451505 6.146857 3.442564 7.699521 6.917994 2.165821 5.757292 2.190991 1.095249 6.043056 7.230750 4.332776 2.531740 6.647957 2.514947 0.000000 3.232548 1.964534 6.941594 1.029075 3.745085 4.070612 2.576265 5.104098 6.461348 4.803211 5.198406 2.085590 2.478003 7.590512 6.220040 6.533562 7.625607 2.653376 4.538118 4.445495 8.569044 6.928371 6.890387 8.640134 0.000000 2.558740 3.667488 7.320355 1.019362 4.986096 4.656991 3.415628 5.869872 7.079757 5.026153 6.223432 2.062624 3.850181 8.314679 6.414582 7.578422 8.532170 3.631513 4.490939 5.627634 9.207372 6.938053 8.044199 9.575775 1.788513 0.000000 4.437168 3.234644 3.968396 4.562952 1.020042 2.408613 2.665340 3.026541 3.747571 2.697686 3.742506 3.799594 2.093140 4.861551 3.486081 4.832503 5.317013 3.485080 3.040032 3.836513 5.603202 4.199264 5.592660 6.319644 4.432306 5.455313 0.000000 5.352951 2.540505 5.709170 4.689160 1.020065 3.837672 3.434366 4.422711 5.335696 4.323581 4.703674 4.428622 2.061898 6.299121 5.240564 5.755005 6.483809 4.058034 4.444846 4.442600 7.106254 5.907076 6.265295 7.413690 4.213712 5.567377 1.766639 0.000000 C12H11N3O2 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 0 218.14729999999992 AuxInfo=1/0/N:16,17,11,14,10,15,8,6,9,7,12,13,4,5,3,1,2/E:(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.2,16.1,17.1/rA:28O1O1N2NNC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s3s8;s6;s8;s1s4s7;s2s5s7;s9;s3s10;s11;s14s16;s7;s10;s11;s14;s15;s16;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7857872 0.3402421 0.2894441 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 40293 LenC2= 7131 LenP2D= 24169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.25D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -777.323428995207 -777.134065764389 0.189363230818 -777.523389049401 -0.389323285012 -777.560180982232 -0.036791932832 -777.626646121229 -0.066465138997 -777.636310985213 -0.009664863984 -777.637601471649 -0.001290486436 -777.637675857317 -0.000074385669 -777.637702351556 -0.000026494239 -777.637793982546 -0.000091630989 -777.637793737747 0.000000244799 -777.637794260492 -0.000000522745 -777.637794335508 -0.000000075017 -777.637794372160 -0.000000036651 -777.637794375112 -0.000000002952 -777.637794375273 -0.000000000161 -777.637794375360 -0.000000000087 -777.637794375306 0.000000000055 -777.637794375 18 7.739310419018e+02 -4.107022426873e+03 1.408800904701e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255496. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.10D-15 1.15D-09 XBig12= 4.66D+02 1.14D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.10D-15 1.15D-09 XBig12= 1.38D+02 1.78D+00. 84 vectors produced by pass 2 Test12= 9.10D-15 1.15D-09 XBig12= 7.39D-01 7.11D-02. 84 vectors produced by pass 3 Test12= 9.10D-15 1.15D-09 XBig12= 3.71D-04 1.46D-03. 72 vectors produced by pass 4 Test12= 9.10D-15 1.15D-09 XBig12= 6.98D-08 2.49D-05. 10 vectors produced by pass 5 Test12= 9.10D-15 1.15D-09 XBig12= 8.54D-12 3.50D-07. 3 vectors produced by pass 6 Test12= 9.10D-15 1.15D-09 XBig12= 2.07D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 421 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.534 6.647 168.749 -1.470 17.003 98.051 384.020 0.188 399.138 -6.464 59.292 169.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1754S 2018-03-27T20:01:30.000+02:00 -18.76051 -18.74424 -14.04710 -14.02100 -14.00507 -10.03510 -10.02002 -9.95094 -9.95079 -9.94674 -9.94325 -9.93790 -9.92342 -9.92306 -9.92113 -9.92053 -9.91551 -0.97411 -0.95622 -0.87377 -0.85538 -0.83335 -0.78598 -0.76524 -0.70026 -0.69152 -0.68010 -0.59165 -0.58194 -0.57725 -0.55924 -0.53178 -0.51506 -0.49575 -0.48822 -0.47783 -0.45958 -0.43977 -0.43343 -0.41088 -0.40099 -0.39400 -0.38593 -0.37864 -0.37388 -0.36985 -0.36032 -0.35097 -0.33949 -0.32198 -0.31678 -0.31450 -0.28506 -0.25710 -0.24133 -0.23647 -0.23438 -0.21816 -0.21449 -0.20848 -0.09659 -0.06023 -0.05452 -0.03282 -0.02782 0.02633 0.04517 0.07397 0.07974 0.09144 0.10173 0.10585 0.11267 0.12151 0.12897 0.13729 0.14044 0.14750 0.15504 0.16824 0.18469 0.18924 0.19744 0.21156 0.21418 0.22011 0.23154 0.23851 0.25042 0.25473 0.26847 0.27428 0.28461 0.29198 0.29531 0.29701 0.31316 0.31690 0.33408 0.34024 0.34346 0.34874 0.35366 0.36280 0.36577 0.36998 0.37588 0.39015 0.39186 0.39935 0.41089 0.41406 0.43010 0.43684 0.44240 0.44762 0.45816 0.45920 0.48036 0.48829 0.49766 0.50218 0.51064 0.53332 0.54106 0.54826 0.55734 0.56005 0.58261 0.60373 0.60863 0.61729 0.63321 0.65657 0.65709 0.68407 0.69879 0.71045 0.74660 0.77271 0.78529 0.79544 0.80867 0.81990 0.84167 0.87928 0.88465 0.90369 0.91886 0.92498 0.93689 0.95533 0.95694 0.97068 0.98088 0.99957 1.00976 1.01964 1.06152 1.11076 1.12528 1.14510 1.15651 1.18179 1.21910 1.22403 1.28360 1.33502 1.36620 1.37752 1.43101 1.47355 1.49491 1.65498 1.68344 22.28143 22.41332 22.47491 22.49528 22.54048 22.56354 22.61689 22.65416 22.66805 22.68163 22.74019 22.77405 31.43259 31.46791 31.54071 41.52976 41.54647 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 N N N C C C C C C C C C C C C H H H H H H H H H H H -0.246323 -0.300139 -0.013041 -0.617250 -0.593291 0.349446 -0.474128 0.243547 -0.072834 -0.306844 -0.376485 0.202605 0.234563 -0.301450 -0.396242 -0.263050 -0.227450 0.285356 0.272357 0.228299 0.264255 0.243027 0.231424 0.235452 0.371221 0.331274 0.356737 0.338963 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 -0.246323 -0.300139 -0.013041 0.085246 0.102409 0.349446 -0.188772 0.243547 -0.072834 -0.034487 -0.148186 0.202605 0.234563 -0.037196 -0.153216 -0.031626 0.008002 0.00000 1.17851907e-01 -1.05600366e+00 8.16101691e-01 2.00533592e+02 6.64655709e+00 1.68748914e+02 -1.47013338e+00 1.70031408e+01 9.80510061e+01 -11.7794 -0.0002 0.0008 0.0009 4.3525 11.0487 27.1704 45.2865 68.2358 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 27.0920 45.2524 68.2289 78.9684 125.7571 156.6079 178.0229 210.0238 278.5529 287.6743 331.8841 382.7213 413.0518 434.2011 470.2417 487.1767 517.1872 520.8733 531.0895 544.7502 588.0654 596.9444 610.7370 637.4445 656.6045 666.0013 687.3022 755.5511 766.4490 772.1336 797.3915 807.5961 840.8023 853.9548 877.9620 902.1635 911.3702 961.7092 969.4388 998.9201 1021.8532 1033.8922 1064.2514 1085.8911 1103.9827 1147.1938 1177.1562 1208.8543 1222.0495 1235.2553 1257.3449 1288.8694 1307.3753 1339.9830 1357.1039 1376.7725 1388.7958 1432.1974 1452.8528 1508.4360 1549.8602 1552.8147 1581.9063 1589.3069 1620.8903 1641.0420 1653.0565 3011.2997 3129.1420 3130.1748 3143.1404 3158.3433 3174.0373 3190.3033 3390.2581 3507.0449 3625.1727 3658.6980 7.0917 5.2564 5.3100 6.3100 5.7070 4.5058 4.7333 6.1646 6.8523 5.0060 5.0781 5.5982 4.3196 3.3762 3.1601 3.1896 5.3218 4.6528 2.0622 3.3231 1.2503 3.2534 1.8047 3.3000 3.8427 2.4106 2.3865 1.1214 2.1662 2.1631 3.0852 5.6941 2.0854 2.3106 1.8126 4.9199 3.4115 1.4211 1.3962 1.3307 3.1467 2.1911 1.9092 2.6414 2.0004 1.3718 1.2172 1.3387 1.9159 1.7713 2.0858 1.7246 2.9754 3.1188 3.5497 2.5579 2.2847 2.6997 2.6769 3.6584 3.0056 3.2755 4.2205 1.3088 6.2491 2.2950 7.3327 1.0806 1.0908 1.0852 1.0897 1.0953 1.0996 1.0940 1.0559 1.0451 1.0953 1.1044 0.0031 0.0063 0.0146 0.0232 0.0532 0.0651 0.0884 0.1602 0.3133 0.2441 0.3296 0.4831 0.4342 0.3750 0.4117 0.4460 0.8387 0.7437 0.3427 0.5810 0.2548 0.6831 0.3966 0.7900 0.9761 0.6300 0.6642 0.3772 0.7497 0.7598 1.1558 2.1881 0.8686 0.9928 0.8232 2.3593 1.6695 0.7744 0.7731 0.7824 1.9359 1.3799 1.2740 1.8351 1.4364 1.0637 0.9938 1.1526 1.6858 1.5924 1.9429 1.6879 2.9964 3.2994 3.8518 2.8566 2.5963 3.2627 3.3291 4.9045 4.2537 4.6534 6.2227 1.9477 9.6733 3.6415 11.8057 5.7731 6.2927 6.2648 6.3428 6.4375 6.5267 6.5603 7.1504 7.5733 8.4808 8.7104 0.0571 3.2625 1.5834 9.3812 0.3796 1.6752 1.1839 18.0797 0.8013 4.9675 17.9982 7.9070 9.2432 9.2473 0.0867 3.5467 1.4632 3.8587 17.5810 25.3750 55.6574 24.5016 159.9484 34.9074 2.4742 37.1323 50.2819 114.9532 78.7044 40.8331 6.1634 1.0977 16.6274 20.5648 0.1969 1.2934 8.8765 1.0890 2.4609 0.3616 2.4394 7.2522 0.6207 5.4591 0.6478 2.5105 4.4403 55.9173 0.6638 2.1167 16.5446 12.7361 165.6239 2.5845 111.6043 4.0500 10.2943 10.4549 3.0728 27.7615 179.8952 135.3845 44.2285 152.8342 2.5281 62.7546 373.9077 5.8458 25.1243 0.9390 14.1299 20.0809 19.1087 1.6489 112.2139 39.2537 75.9959 69.2435 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 1 1 0.19 0.12 0.19 -0.19 -0.15 -0.16 -0.03 0.03 -0.08 0.06 0.02 0.10 -0.11 -0.09 -0.12 0.00 0.08 -0.08 0.00 0.07 -0.08 0.02 0.02 0.00 0.00 0.00 0.00 -0.03 0.10 -0.14 0.05 -0.01 0.09 0.09 0.07 0.09 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