Gaussian 09 GINC-KIMIK2025 CBGUSER 000234106 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.20159999999987 0 1 AuxInfo=1/0/N:13,14,9,10,11,16,12,15,7,8,17,5,6,4,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:28SO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s7;s7;s8;s4s8;s9;s10;s5s13s14;s11;s4s6s16;s9;s10;s11;s12;s13;s14;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13819.inp" -scrdir="/scratch/" chk=000234106.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 000234106 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 1 1 1 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 16 16 2 3 7 8 12 17 15 25 26 17 27 28 9 10 11 12 13 18 14 19 16 20 21 15 22 15 23 17 24 1.4597 1.4603 1.724 1.7262 1.3488 1.3878 1.3968 1.0064 1.0065 1.3843 1.0107 1.0043 1.4009 1.401 1.4014 1.4051 1.3893 1.0971 1.3893 1.0967 1.3883 1.0969 1.1042 1.4173 1.0854 1.4173 1.0855 1.4221 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 12 15 15 25 17 17 27 1 1 9 1 1 11 7 7 13 7 7 14 8 8 16 4 4 8 9 9 15 10 10 15 5 5 13 11 11 17 4 4 6 1 1 1 1 1 1 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 3 7 8 7 8 8 17 25 26 26 27 28 28 9 10 10 11 12 12 13 18 18 14 19 19 16 20 20 8 21 21 15 22 22 15 23 23 13 14 14 17 24 24 6 16 16 119.9901 108.1804 107.2302 108.0015 107.5943 104.8586 117.6906 119.2029 119.1939 114.7073 119.3052 120.2812 116.69 120.1467 120.2368 119.5882 120.6814 120.5481 118.7253 120.9246 119.6233 119.4474 120.911 119.6983 119.3861 120.1957 119.8752 119.9259 123.0376 115.7854 121.1715 119.208 120.287 120.505 119.2222 120.2703 120.5075 119.914 119.9073 120.1251 117.9597 121.1054 120.9349 115.7903 122.3396 121.8377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 7 7 17 17 12 12 25 25 26 26 27 27 28 28 1 1 10 10 1 1 9 9 1 1 12 12 1 1 11 11 7 7 18 18 7 7 19 19 8 8 20 20 9 9 22 22 10 10 23 23 11 11 24 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 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 13 13 13 13 14 14 14 14 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 12 12 17 17 15 15 15 15 17 17 17 17 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 9 10 9 10 9 10 11 12 11 12 11 12 8 21 6 16 13 14 13 14 4 16 4 16 13 18 13 18 14 19 14 19 16 20 16 20 4 21 4 21 15 22 15 22 15 23 15 23 17 24 17 24 5 14 5 14 5 13 5 13 4 6 4 6 -152.2941 25.7605 -21.0013 157.0533 93.5205 -88.4249 154.8909 -22.6312 24.5477 -152.9744 -90.2587 92.2191 -0.4803 178.6784 176.5101 -1.4556 16.7013 -165.9582 166.111 -16.5484 8.7849 -173.2382 166.3341 -15.689 179.5346 0.3202 1.4673 -177.747 -179.5416 -0.3223 -1.4761 177.7432 -179.5963 -0.242 -2.0297 177.3246 179.7892 0.6745 2.2192 -176.8954 -0.3452 179.5906 178.8705 -1.1937 0.3626 -179.5274 -178.8591 1.2509 0.2245 -179.7125 -179.1295 0.9335 176.5559 -0.7787 -3.3798 179.2856 -176.5647 0.7701 3.325 -179.3401 1.5792 -176.2647 -178.4837 3.6724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 149 168 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= 42005 LenC2= 7348 LenP2D= 23967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.94D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.01028 0.01318 0.01735 0.01772 0.01810 0.01837 0.01886 0.01898 0.01910 0.02006 0.02015 0.02021 0.02072 0.02079 0.02116 0.02154 0.02158 0.02166 0.02178 0.02461 0.03377 0.03730 0.10147 0.10760 0.13630 0.14578 0.14895 0.15810 0.15975 0.15999 0.15999 0.16000 0.16000 0.16006 0.16039 0.16055 0.16315 0.18850 0.21997 0.22086 0.22360 0.22975 0.23551 0.24447 0.24529 0.24938 0.24999 0.25000 0.25805 0.32875 0.33425 0.34008 0.34033 0.34052 0.35345 0.35421 0.35744 0.39830 0.40451 0.41247 0.43415 0.43922 0.44267 0.44414 0.45705 0.45870 0.46089 0.46521 0.46576 0.46845 0.47203 0.47810 0.48032 0.48932 0.52055 0.61353 0.91470 RFO step: Lambda=-3.82098416D-08. 1 2 3 0.00150890 0.00000112 0.00000000 0.00000076 0.00000012 0.00000012 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 3.09953 3.10540 3.54962 3.56006 2.57040 2.60225 2.62827 1.91970 1.91974 2.60805 1.92364 1.91897 2.65633 2.65685 2.66342 2.65492 2.65734 2.06960 2.65692 2.06977 2.65098 2.06962 2.06929 2.70061 2.07161 2.70057 2.07151 2.70782 2.06854 2.15431 1.86195 1.86297 1.86400 1.84256 1.86056 2.06006 2.11074 2.11032 2.06173 2.05827 2.12833 2.09617 2.07197 2.06841 2.14101 2.07139 2.09625 2.11307 2.06994 2.09522 2.11766 2.06992 2.09536 2.11749 2.05715 2.09426 2.13144 2.12459 2.04147 2.11696 2.10283 2.09092 2.08939 2.10293 2.09063 2.08957 2.10218 2.10171 2.07925 2.06903 2.10916 2.10495 2.01442 2.14171 2.12702 -2.69839 0.38057 -0.36434 2.71462 1.59908 -1.60515 2.58519 -0.48157 0.26517 -2.80160 -1.71297 1.50345 -0.01668 3.10550 3.13593 -0.01429 0.01097 -3.12062 3.12153 -0.01006 0.01466 -3.11838 3.12526 -0.00778 3.10782 -0.00513 0.03162 -3.08133 -3.10834 0.00258 -0.03201 3.07891 -3.10008 0.01420 -0.03406 3.08022 3.10671 -0.01463 0.04176 -3.07958 -0.00846 -3.13936 3.10411 -0.02679 0.00923 3.13979 -3.10128 0.02928 0.00411 3.13502 -3.10955 0.02136 3.13861 -0.01286 -0.01367 3.11805 -3.13901 0.01246 0.01362 -3.11810 0.02049 -3.13028 -3.11044 0.02197 -0.00001 -0.00004 0.00000 0.00003 0.00006 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00014 0.00026 0.00017 0.00001 0.00011 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00005 -0.00007 -0.00008 -0.00011 0.00008 -0.00001 0.00009 -0.00001 0.00004 -0.00001 -0.00004 0.00001 -0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00009 -0.00005 -0.00001 0.00000 -0.00009 0.00004 -0.00008 0.00003 0.00005 -0.00005 0.00026 -0.00008 -0.00017 -0.00007 -0.00006 0.00013 -0.00014 0.00003 0.00012 -0.00005 0.00009 -0.00004 -0.00006 0.00003 0.00003 -0.00003 0.00003 -0.00001 -0.00004 -0.00015 0.00019 -0.00006 0.00008 -0.00002 -0.00005 0.00008 -0.00003 -0.00006 -0.00003 0.00009 -0.00003 0.00005 -0.00002 0.00004 0.00007 -0.00011 -0.00102 -0.00096 -0.00094 -0.00087 -0.00101 -0.00095 0.00012 0.00007 0.00007 0.00002 0.00008 0.00004 -0.00014 0.00001 0.00028 0.00012 -0.00052 -0.00055 0.00059 0.00056 -0.00006 0.00011 0.00004 0.00020 -0.00006 0.00012 -0.00012 0.00006 0.00007 0.00002 0.00013 0.00008 0.00004 -0.00014 0.00009 -0.00009 0.00007 -0.00008 0.00004 -0.00011 -0.00002 0.00016 -0.00020 -0.00003 -0.00001 -0.00016 0.00004 -0.00010 -0.00011 -0.00016 0.00008 0.00002 0.00011 0.00013 -0.00006 -0.00004 -0.00009 -0.00012 0.00005 0.00002 0.00001 -0.00017 0.00006 -0.00012 -0.00003 -0.00005 -0.00003 0.00005 0.00004 -0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00004 0.00002 0.00006 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00003 0.00002 0.00001 -0.00009 0.00002 0.00004 -0.00002 0.00006 -0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00006 -0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00004 -0.00093 -0.00097 -0.00097 -0.00101 -0.00095 -0.00099 0.00001 0.00004 0.00000 0.00003 -0.00005 -0.00003 0.00021 0.00007 -0.00020 -0.00016 -0.00060 -0.00012 0.00014 0.00061 -0.00001 -0.00005 0.00025 0.00022 0.00017 0.00002 0.00021 0.00006 -0.00011 0.00007 -0.00015 0.00003 -0.00006 0.00005 -0.00008 0.00002 -0.00011 0.00003 -0.00009 0.00005 -0.00003 -0.00012 0.00012 0.00003 -0.00008 0.00006 -0.00026 -0.00012 0.00012 0.00013 0.00002 0.00003 0.00027 -0.00019 0.00037 -0.00010 -0.00022 0.00025 -0.00036 0.00010 0.00000 0.00003 -0.00001 0.00002 -0.00003 -0.00006 0.00010 0.00030 0.00021 -0.00001 0.00007 0.00002 0.00002 -0.00001 -0.00001 0.00005 -0.00001 -0.00005 -0.00002 -0.00012 0.00006 -0.00001 0.00008 0.00000 0.00002 0.00000 -0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00006 0.00001 0.00010 -0.00014 0.00002 0.00004 -0.00011 0.00010 -0.00009 0.00003 0.00004 -0.00002 0.00025 -0.00007 -0.00018 -0.00001 -0.00011 0.00012 -0.00015 0.00003 0.00012 -0.00005 0.00013 -0.00008 -0.00005 -0.00002 0.00007 -0.00004 0.00003 0.00001 -0.00004 -0.00015 0.00018 -0.00006 0.00008 -0.00002 -0.00005 0.00007 -0.00002 -0.00007 -0.00003 0.00009 -0.00003 0.00006 -0.00002 0.00007 0.00008 -0.00015 -0.00196 -0.00193 -0.00190 -0.00188 -0.00196 -0.00193 0.00013 0.00011 0.00007 0.00005 0.00003 0.00000 0.00007 0.00008 0.00009 -0.00005 -0.00111 -0.00067 0.00073 0.00117 -0.00007 0.00006 0.00029 0.00042 0.00011 0.00014 0.00009 0.00013 -0.00004 0.00009 -0.00002 0.00011 -0.00001 -0.00009 0.00001 -0.00007 -0.00004 -0.00005 -0.00005 -0.00006 -0.00005 0.00003 -0.00008 0.00000 -0.00009 -0.00009 -0.00022 -0.00022 0.00001 -0.00003 0.00009 0.00005 0.00038 -0.00006 0.00030 -0.00014 -0.00031 0.00013 -0.00031 0.00013 0.00001 -0.00014 0.00005 -0.00010 3.09950 3.10534 3.54973 3.56037 2.57060 2.60224 2.62835 1.91972 1.91976 2.60804 1.92363 1.91902 2.65632 2.65680 2.66340 2.65480 2.65740 2.06959 2.65700 2.06977 2.65100 2.06962 2.06924 2.70064 2.07160 2.70056 2.07150 2.70788 2.06854 2.15441 1.86181 1.86299 1.86404 1.84245 1.86067 2.05997 2.11077 2.11035 2.06171 2.05852 2.12826 2.09600 2.07196 2.06830 2.14113 2.07124 2.09628 2.11319 2.06989 2.09535 2.11758 2.06986 2.09534 2.11757 2.05711 2.09429 2.13145 2.12455 2.04133 2.11714 2.10277 2.09099 2.08937 2.10288 2.09070 2.08955 2.10212 2.10168 2.07934 2.06899 2.10922 2.10492 2.01448 2.14180 2.12687 -2.70034 0.37864 -0.36624 2.71275 1.59712 -1.60708 2.58532 -0.48147 0.26524 -2.80156 -1.71294 1.50345 -0.01661 3.10558 3.13602 -0.01434 0.00986 -3.12129 3.12226 -0.00889 0.01459 -3.11831 3.12555 -0.00735 3.10793 -0.00498 0.03170 -3.08121 -3.10838 0.00267 -0.03202 3.07902 -3.10009 0.01411 -0.03405 3.08015 3.10667 -0.01468 0.04171 -3.07964 -0.00851 -3.13932 3.10403 -0.02679 0.00914 3.13969 -3.10150 0.02906 0.00413 3.13499 -3.10946 0.02141 3.13899 -0.01291 -0.01336 3.11792 -3.13931 0.01259 0.01331 -3.11797 0.02050 -3.13042 -3.11039 0.02188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000011 0.005371 0.001509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.869371e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 16 16 2 3 7 8 12 17 15 25 26 17 27 28 9 10 11 12 13 18 14 19 16 20 21 15 22 15 23 17 24 1.6402 1.6433 1.8784 1.8839 1.3602 1.3771 1.3908 1.0159 1.0159 1.3801 1.0179 1.0155 1.4057 1.4059 1.4094 1.4049 1.4062 1.0952 1.406 1.0953 1.4028 1.0952 1.095 1.4291 1.0963 1.4291 1.0962 1.4329 1.0946 -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 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 2 2 2 3 3 7 12 15 15 25 17 17 27 1 1 9 1 1 11 7 7 13 7 7 14 8 8 16 4 4 8 9 9 15 10 10 15 5 5 13 11 11 17 4 4 6 1 1 1 1 1 1 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 3 7 8 7 8 8 17 25 26 26 27 28 28 9 10 10 11 12 12 13 18 18 14 19 19 16 20 20 8 21 21 15 22 22 15 23 23 13 14 14 17 24 24 6 16 16 123.4329 106.6819 106.7402 106.7991 105.5708 106.6025 118.0326 120.9366 120.9122 118.1282 117.9301 121.9443 120.1018 118.715 118.5112 122.6708 118.6818 120.1063 121.0698 118.5987 120.0475 121.3328 118.5975 120.0551 121.3235 117.866 119.9924 122.1223 121.73 116.9676 121.2927 120.4831 119.8008 119.7133 120.489 119.7843 119.7236 120.4461 120.419 119.1324 118.5465 120.846 120.6046 115.4175 122.7112 121.8693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 7 7 17 17 12 12 25 25 26 26 27 27 28 28 1 1 10 10 1 1 9 9 1 1 12 12 1 1 11 11 7 7 18 18 7 7 19 19 8 8 20 20 9 9 22 22 10 10 23 23 11 11 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 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 13 13 13 13 14 14 14 14 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 12 12 17 17 15 15 15 15 17 17 17 17 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 9 10 9 10 9 10 11 12 11 12 11 12 8 21 6 16 13 14 13 14 4 16 4 16 13 18 13 18 14 19 14 19 16 20 16 20 4 21 4 21 15 22 15 22 15 23 15 23 17 24 17 24 5 14 5 14 5 13 5 13 4 6 4 -154.6062 21.8051 -20.8749 155.5365 91.6205 -91.9682 148.1207 -27.5922 15.1929 -160.52 -98.1458 86.1413 -0.9558 177.9319 179.6757 -0.8189 0.6285 -178.7984 178.8507 -0.5762 0.8401 -178.6698 179.0644 -0.4455 178.0651 -0.2937 1.8115 -176.5474 -178.0947 0.1476 -1.8338 176.4086 -177.6214 0.8136 -1.9514 176.4836 178.0015 -0.8384 2.3927 -176.4472 -0.4846 -179.8718 177.8523 -1.535 0.5291 179.8966 -177.69 1.6775 0.2356 179.6233 -178.164 1.2237 179.8292 -0.7366 -0.783 178.6512 -179.8518 0.7138 0.7803 -178.6541 1.1742 -179.3518 -178.215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.20159999999987 AuxInfo=1/0/N:13,14,9,10,11,16,12,15,7,8,17,5,6,4,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:28SO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s7;s7;s8;s4s8;s9;s10;s5s13s14;s11;s4s6s16;s9;s10;s11;s12;s13;s14;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.459735 0.000000 1.460285 2.528686 0.000000 3.994703 4.253754 4.957330 0.000000 5.920452 6.529029 6.523508 7.929339 0.000000 5.866837 6.421312 6.498122 2.348201 9.292178 0.000000 1.723990 2.583284 2.580815 4.738834 4.196506 6.513226 0.000000 1.726193 2.569698 2.576059 2.420778 6.569208 4.141810 2.734621 0.000000 2.713043 3.831139 2.922792 5.647332 3.696184 7.080376 1.400922 3.568994 0.000000 2.714325 2.947499 3.845620 4.998510 3.696203 6.933582 1.401009 3.519538 2.421494 0.000000 2.722541 3.833702 2.940730 2.816072 7.054052 3.690954 3.544154 1.401362 3.908213 4.539460 0.000000 2.723917 2.923431 3.835041 1.348797 7.089645 3.577675 3.564513 1.405129 4.616477 3.868568 2.414734 0.000000 4.010146 4.969667 4.296349 6.601523 2.436012 7.939461 2.427628 4.767007 1.389345 2.806982 5.075015 5.656146 0.000000 4.010873 4.315122 4.979324 6.047357 2.435955 7.806706 2.427475 4.729357 2.806704 1.389270 5.582386 5.054923 2.456414 0.000000 4.525083 5.167295 5.163207 6.774391 1.396756 8.270966 2.801143 5.249100 2.420913 2.421050 5.807536 5.839521 1.417304 1.417333 0.000000 4.011175 4.953324 4.309378 2.461643 7.915392 2.452659 4.742761 2.418331 5.093827 5.561974 1.388329 2.775471 6.121258 6.521308 6.765577 0.000000 4.486088 5.092811 5.134655 1.387800 8.290773 1.384322 5.209132 2.760253 5.829302 5.720973 2.408529 2.341994 6.786118 6.691719 7.171880 1.422063 0.000000 2.859916 4.160993 2.529716 5.868735 4.584266 7.098687 2.164612 3.644067 1.097076 3.414502 3.662686 4.896368 2.152334 3.903538 3.416486 4.886562 5.846786 0.000000 2.863291 2.576943 4.188762 4.704791 4.583254 6.836274 2.165201 3.558430 3.414664 1.096718 4.788885 3.559079 3.903464 2.151311 3.415830 5.725752 5.653706 4.318076 0.000000 2.878404 4.184618 2.573207 3.912603 7.008462 4.599422 3.603477 2.167537 3.623149 4.815932 1.096861 3.412423 4.816730 5.780140 5.778528 2.156375 3.411892 3.088526 5.243804 0.000000 2.905030 2.568852 4.202686 2.081883 7.092156 4.429303 3.664046 2.190844 4.917367 3.639613 3.427081 1.104198 5.885842 4.852813 5.857136 3.878898 3.326016 5.358209 3.036752 4.341543 0.000000 4.864619 5.924194 4.907339 7.417665 2.679752 8.549283 3.410741 5.563439 2.151578 3.892332 5.655288 6.543250 1.085361 3.442394 2.179098 6.651701 7.447098 2.476221 4.988762 5.237637 6.866669 0.000000 4.865785 4.934485 5.940451 6.528283 2.679731 8.329707 3.410674 5.506139 3.892208 2.151460 6.445390 5.605444 3.442552 1.085512 2.179276 7.292819 7.293998 4.988994 2.474759 6.744454 5.246719 4.344727 0.000000 4.880125 5.923566 4.946280 3.438746 8.488295 2.721433 5.542620 3.407983 5.676935 6.447066 2.157891 3.858862 6.643193 7.321251 7.405492 1.083730 2.186599 5.321861 6.706934 2.495551 4.961904 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5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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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 0.74087 1.22762 0.97459 1.00609 1.13917 0.45276 1.80054 1.80000 1.80055 0.20799 0.20824 0.20673 0.76380 0.74826 0.76492 0.47786 0.45161 0.19119 1.13252 0.85910 0.95282 1.02850 1.25684 1.15558 1.00120 0.45390 0.41943 0.30998 1.13252 0.85910 0.95250 1.02683 1.25537 1.14395 1.01462 0.45917 0.41282 0.32079 1.15974 0.83036 0.88628 0.74055 0.94370 0.91279 1.07491 0.11237 0.17941 0.20192 1.15908 0.83130 0.81962 0.76354 1.02235 1.13642 0.98985 0.29182 0.44989 0.19197 1.15908 0.83130 0.82257 0.74369 1.03608 1.11656 1.00136 0.30090 0.41641 0.18218 1.17416 0.81391 0.73502 0.53262 0.86748 0.88404 0.94336 0.05733 0.10807 0.06160 1.17415 0.81393 0.73793 0.51634 0.87281 0.88441 0.94254 0.04826 0.09839 -0.04632 1.17438 0.81401 0.75479 0.52852 0.86188 0.81251 0.94266 0.04608 0.12640 0.14770 1.17438 0.81401 0.75530 0.52511 0.86448 0.80821 0.94429 0.05365 0.10917 0.14173 1.17441 0.81404 0.75968 0.50848 0.85651 0.80422 0.94955 0.05336 0.09818 0.14221 1.17442 0.81405 0.76501 0.53345 0.82251 0.78886 0.97040 0.13609 0.16370 0.20169 1.17428 0.81414 0.74614 0.52407 0.88434 0.85262 0.91487 0.16793 0.21288 0.09820 1.17429 0.81414 0.74640 0.52429 0.88193 0.85446 0.91522 0.15665 0.22173 0.09828 1.17446 0.81408 0.77402 0.31688 0.81260 0.78556 0.95680 0.04555 0.06292 -0.21175 1.17428 0.81419 0.74885 0.49085 0.88139 0.85811 0.91593 0.13926 0.18821 0.10070 1.17447 0.81419 0.78077 0.27378 0.81963 0.79610 0.91431 0.05387 0.08173 0.13101 0.50950 0.22409 0.50974 0.22720 0.50850 0.21972 0.50728 0.21662 0.51824 0.24544 0.51802 0.24502 0.51727 0.24541 0.50248 0.19620 0.50236 0.19590 0.49172 0.17955 0.50151 0.19020 -1.3497 -7.5627 2.0714 7.9565 -57.1437 -122.1886 -100.6631 0.2883 7.3895 -1.3701 36.1881 -28.8568 -7.3313 0.2883 7.3895 -1.3701 -17.1460 -66.7887 7.3669 11.6221 -134.3090 27.2031 -15.0061 -30.7241 -2.1809 -9.8120 -2976.9300 -1350.4355 -672.7241 -2.8982 79.0989 -28.6560 -1.0727 37.5865 -9.6079 -747.2885 -758.8469 -354.1041 -19.4970 9.5633 18.7337 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 0 238.20159999999987 AuxInfo=1/0/N:13,14,9,10,11,16,12,15,7,8,17,5,6,4,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:28SO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s7;s7;s8;s4s8;s9;s10;s5s13s14;s11;s4s6s16;s9;s10;s11;s12;s13;s14;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.640202 0.000000 1.643308 2.891503 0.000000 4.142328 4.475307 5.200311 0.000000 6.072590 6.715347 6.723702 8.257888 0.000000 6.007391 6.618916 6.665132 2.330757 9.834472 0.000000 1.878379 2.826195 2.830728 4.976516 4.194845 6.819315 0.000000 1.883904 2.831852 2.812753 2.415358 6.887262 4.125148 3.016557 0.000000 2.835732 4.078726 3.089236 5.839595 3.730810 7.369378 1.405670 3.803372 0.000000 2.833044 3.084276 4.084908 5.286375 3.730411 7.316315 1.405943 3.804357 2.467029 0.000000 2.843285 4.061044 3.043954 2.848519 7.518668 3.714957 3.871904 1.409420 4.227353 4.891142 0.000000 2.859743 3.151270 4.097560 1.360195 7.329478 3.576821 3.767047 1.404921 4.770763 4.098051 2.450322 0.000000 4.146271 5.200622 4.470948 6.827117 2.447672 8.311751 2.417780 5.027847 1.406204 2.838444 5.455113 5.828264 0.000000 4.144264 4.464293 5.208046 6.360462 2.447319 8.264321 2.417807 5.028253 2.838443 1.405981 5.983339 5.291956 2.464367 0.000000 4.681794 5.374479 5.382158 7.066713 1.390823 8.731214 2.804041 5.553809 2.461429 2.461287 6.235768 6.061671 1.429103 1.429078 0.000000 4.145129 5.174656 4.429097 2.466207 8.449860 2.458916 5.076184 2.408884 5.422919 5.945258 1.402840 2.790721 6.531614 6.970509 7.239659 0.000000 4.629274 5.308636 5.317915 1.377051 8.755287 1.380120 5.502597 2.746397 6.096927 6.073713 2.437706 2.346695 7.118276 7.097980 7.578215 1.432918 0.000000 2.940899 4.401529 2.619921 5.998964 4.629373 7.307350 2.171869 3.813108 1.095185 3.449576 3.907497 4.999533 2.185983 3.932758 3.462376 5.138666 6.040216 0.000000 2.936389 2.616763 4.406783 5.018360 4.628814 7.214829 2.172271 3.815955 3.449624 1.095276 5.091280 3.810246 3.932785 2.185759 3.462219 6.071480 6.000660 4.337285 0.000000 2.946507 4.366877 2.552243 3.942684 7.510149 4.638899 3.925222 2.174662 3.986646 5.149404 1.095195 3.437914 5.253913 6.181553 6.239381 2.191184 3.450664 3.403503 5.501703 0.000000 3.000100 2.757026 4.475930 2.097637 7.188418 4.427667 3.764099 2.184264 4.976197 3.750067 3.447260 1.095019 5.940703 4.959877 5.946637 3.885055 3.327259 5.387623 3.197689 4.347315 0.000000 5.006053 6.174442 5.057760 7.633729 2.688643 8.923017 3.414810 5.817583 2.170583 3.934600 6.035628 6.709185 1.096250 3.458375 2.190242 7.067571 7.776473 2.520706 5.028730 5.694210 6.919699 0.000000 5.002947 5.051213 6.182071 6.882530 2.688241 8.844459 3.414722 5.818031 3.934549 2.170161 6.865155 5.869054 3.458400 1.096196 2.190287 7.774711 7.743365 5.028668 2.520103 7.156420 5.379564 4.365722 0.000000 5.019979 6.148928 5.028671 3.448052 9.121022 2.728685 5.908296 3.414227 6.059455 6.870627 2.177348 3.884596 7.131616 7.831404 7.958112 1.094622 2.201939 5.627856 7.080413 2.546542 4.978466 7.533635 8.677707 0.000000 6.652659 7.445841 7.108198 8.893112 1.015861 10.324912 4.797054 7.447927 4.059595 4.557979 7.927542 8.002091 2.661810 3.372972 2.102156 8.848585 9.265943 4.791302 5.523344 7.811691 7.962003 2.469023 3.701368 9.424745 0.000000 6.651161 7.099304 7.454109 8.644046 1.015884 10.296970 4.796510 7.447321 4.557981 4.058497 8.191779 7.733226 3.373113 2.660870 2.101928 9.081401 9.253982 5.523564 4.789908 8.277180 7.471323 3.701761 2.467929 9.808820 1.742715 0.000000 6.506657 6.918500 7.336619 2.472120 10.179611 1.017946 7.275020 4.660726 7.944322 7.599641 4.500318 3.828426 8.834489 8.525730 9.109679 3.362789 2.063257 7.994152 7.383455 5.493571 4.483788 9.509134 8.995827 3.737660 10.733053 10.554001 0.000000 6.637501 7.384744 7.100262 3.274896 10.404261 1.015473 7.451566 4.767650 7.857804 8.061045 4.083628 4.433213 8.795626 8.976998 9.324156 2.697462 2.102128 7.682305 8.045793 4.851843 5.354079 9.310961 9.612561 2.541542 10.818648 10.922505 1.761896 0.000000 0.7245227 0.2275648 0.2089834 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 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= 42005 LenC2= 7241 LenP2D= 23397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.34D-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= 189 189 189 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1136.76890227611 -1136.76339923502 0.005503041093 -1137.14815617717 -0.384756942152 -1137.14890348262 -0.000747305448 -1137.28122596616 -0.132322483545 -1137.29260783705 -0.011381870891 -1137.29413743312 -0.001529596071 -1137.29425967975 -0.000122246631 -1137.29426832624 -0.000008646487 -1137.29426885950 -0.000000533260 -1137.29401371692 0.000255142585 -1137.29401410140 -0.000000384482 -1137.29401396493 0.000000136468 -1137.29401423923 -0.000000274297 -1137.29401424517 -0.000000005945 -1137.29401424599 -0.000000000814 -1137.29401424607 -0.000000000083 -1137.29401424613 -0.000000000061 -1137.29401424610 0.000000000034 -1137.29401425 19 1.134484783390e+03 -5.286791730532e+03 1.706841469273e+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. -5.31027297e-01 -2.97537599e+00 8.14969487e-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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002292645 -0.091014434 0.001541974 0.002928802 0.084098651 -0.155914583 0.000019122 0.090685697 0.151811152 0.010292900 -0.008210433 0.007026899 0.002718410 0.008273696 -0.000504133 -0.003135753 0.007884687 -0.001278755 -0.048996424 -0.036415486 0.000856203 0.046970387 -0.037126912 -0.003020768 0.007764922 0.006325255 0.014376078 0.008413692 0.004721122 -0.014244882 -0.006634539 0.004637459 0.013852740 -0.003610342 0.002466404 -0.010253847 -0.001690335 -0.001003894 -0.004909425 -0.001747604 -0.000467323 0.004574786 -0.010075658 -0.013049240 0.000611275 0.004281174 -0.002241470 -0.004216239 0.000040713 -0.004248414 -0.013507210 0.000550534 0.001097072 -0.001238819 0.000538528 0.001186657 0.000817385 -0.000305249 0.000962042 -0.001152588 0.000822082 -0.000423673 0.005690232 -0.003347912 -0.002044935 0.005525948 -0.002894862 -0.002630400 -0.005370075 0.002946521 -0.002356960 0.006018631 -0.003605397 -0.002779867 0.011155232 -0.002792973 -0.004055951 -0.010913570 -0.001475913 -0.000309757 -0.008988577 0.004317819 -0.003959593 0.011654933 0.155914583 0.031037587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1137.36668957772 -1137.36672625774 -0.000036680018 -1137.36672544471 0.000000813024 -1137.36672647874 -0.000001034032 -1137.36672650036 -0.000000021619 -1137.36672651950 -0.000000019133 -1137.36672652007 -0.000000000576 -1137.36672652019 -0.000000000115 -1137.36672652021 -0.000000000020 -1137.36672652020 0.000000000008 -1137.36672652 10 1.132774583751e+03 -5.188349868372e+03 1.659046096530e+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. (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 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 -88.278015 -18.742664 -18.742308 -14.027435 -14.026567 -14.006892 -9.996730 -9.971772 -9.953374 -9.941905 -9.938495 -9.937811 -9.927239 -9.925971 -9.925664 -9.918583 -9.918314 -7.869735 -5.889530 -5.887677 -5.886935 -0.947125 -0.899221 -0.860112 -0.855996 -0.832232 -0.784691 -0.750607 -0.707115 -0.694448 -0.687845 -0.631469 -0.595369 -0.578228 -0.576576 -0.545659 -0.502869 -0.498442 -0.494817 -0.490986 -0.472062 -0.438121 -0.428715 -0.412544 -0.410731 -0.407821 -0.392194 -0.384059 -0.378659 -0.373498 -0.362049 -0.358853 -0.355860 -0.320994 -0.303835 -0.292938 -0.267961 -0.242316 -0.236856 -0.226282 -0.220712 -0.219727 -0.212470 -0.205069 -0.191080 -0.069434 -0.065805 -0.050827 -0.046273 -0.042097 0.010893 0.020744 0.022198 0.046259 0.053953 0.081858 0.090565 0.093641 0.096773 0.103144 0.114050 0.134060 0.142844 0.149079 0.152209 0.154111 0.173230 0.179621 0.191521 0.206124 0.210650 0.235648 0.245705 0.250478 0.265286 0.272177 0.275596 0.280344 0.295235 0.307331 0.310706 0.327383 0.330581 0.334819 0.336818 0.343211 0.350676 0.365169 0.370518 0.375666 0.382543 0.383664 0.386665 0.394016 0.401125 0.403914 0.407948 0.415077 0.426095 0.436106 0.445100 0.452747 0.455810 0.478049 0.487038 0.493127 0.498431 0.515311 0.544579 0.575200 0.583873 0.590074 0.601709 0.606787 0.612052 0.631679 0.639111 0.648204 0.656401 0.666166 0.673946 0.710927 0.724579 0.739745 0.769277 0.777608 0.788511 0.795601 0.801809 0.814054 0.871770 0.874520 0.882780 0.896017 0.905049 0.911076 0.930875 0.947670 0.960990 0.975328 0.991065 1.003267 1.032109 1.036058 1.075979 1.100723 1.112017 1.176442 1.184311 1.201671 1.235558 1.325626 1.352872 1.375190 1.387183 1.439989 1.458787 1.496322 1.540951 5.080452 5.131286 5.190046 7.478037 22.254350 22.295180 22.480761 22.529711 22.558405 22.560896 22.616136 22.637971 22.690685 22.721139 22.764351 31.452216 31.474794 31.539369 41.453224 41.466287 191.737266 121.098077 29.119321 29.119296 22.046095 22.046899 22.046234 15.958113 15.958142 15.955088 15.952821 15.953362 15.955113 15.955090 15.954906 15.955083 15.955134 15.955252 18.406580 17.468760 17.474838 17.476085 2.561251 1.850276 1.850325 2.827446 1.921553 1.618490 1.792404 1.931758 1.615505 1.781909 2.296973 1.541753 1.724458 1.425609 1.879540 1.301552 1.316757 1.315744 1.389164 1.750892 1.761897 1.941157 1.322278 1.497666 1.312066 1.219427 1.197593 1.605014 2.235160 1.533234 1.562845 1.367342 1.388628 1.286822 1.288481 1.306294 1.159810 2.068946 2.065541 2.240706 2.318680 1.975585 1.635419 1.593055 1.584571 2.238409 1.430679 2.712886 1.807403 2.586547 2.612033 2.645670 1.374681 1.400195 1.928362 1.189615 1.598102 1.409352 1.490358 1.421750 1.345806 1.357994 1.455957 1.545354 1.511560 1.601310 1.656883 1.145704 1.239754 0.974271 1.212978 1.422563 1.310866 1.212755 1.209210 1.339904 1.061966 1.323213 1.788075 1.561163 1.546182 1.654223 1.666410 1.760598 1.865710 1.704033 2.129642 1.798152 2.106879 1.671040 2.032776 2.187716 2.234357 1.979101 1.898796 2.006641 2.225359 2.249796 2.082771 1.964426 2.088136 2.106622 1.695649 1.944228 2.154593 2.038414 2.292583 2.997585 1.813446 2.361443 3.089202 2.535745 2.818301 3.167213 2.113167 2.177666 2.052967 2.104666 2.296653 2.490808 2.598457 2.382545 2.539215 2.608657 2.563900 2.772104 2.772043 2.550266 2.758655 2.802301 2.653512 2.887820 2.958014 2.750741 3.017163 2.897588 2.718214 2.913335 3.003927 2.997513 3.037227 3.109060 3.426065 3.010586 2.500920 2.631091 2.611030 2.563536 2.764073 3.024886 2.958304 3.058566 3.305659 3.362196 4.417987 3.262019 4.013624 4.740559 13.874437 13.816270 13.875098 29.812391 57.411011 57.405853 57.408296 57.407291 57.399967 57.406559 57.394631 57.395703 57.396931 57.388037 57.383236 80.070535 80.070989 80.070549 105.856062 105.853028 495.494163 1.132774583751D+03 PT2454.900S 2017-12-18T19:06:08.000+01:00 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 S O O N N N C C C C C C C C C C C H H H H H H H H H H H 1.037207 -0.569855 -0.577669 -0.042017 -0.655850 -0.610129 -0.177587 -0.042433 -0.208940 -0.190335 -0.160628 -0.370200 -0.389483 -0.387385 0.468882 -0.311773 0.160135 0.266414 0.263062 0.271779 0.276097 0.236324 0.236966 0.237326 0.301325 0.301742 0.328726 0.308299 0.00000 -14.00689 -9.99673 -9.97177 -9.95337 -9.94190 -9.93849 -9.93781 -9.92724 -9.92597 -9.92566 -9.91858 -9.91831 -7.86973 -5.88953 -5.88768 -5.88694 -0.94712 -0.89922 -0.86011 -0.85600 -0.83223 -0.78469 -0.75061 -0.70711 -0.69445 -0.68785 -0.63147 -0.59537 -0.57823 -0.57658 -0.54566 -0.50287 -0.49844 -0.49482 -0.49099 -0.47206 -0.43812 -0.42872 -0.41254 -0.41073 -0.40782 -0.39219 -0.38406 -0.37866 -0.37350 -0.36205 -0.35885 -0.35586 -0.32099 -0.30383 -0.29294 -0.26796 -0.24232 -0.23686 -0.22628 -0.22071 -0.21973 -0.21247 -0.20507 -0.19108 -0.06943 -0.06580 -0.05083 -0.04627 -0.04210 0.01089 0.02074 0.02220 0.04626 0.05395 0.08186 0.09057 0.09364 0.09677 0.10314 0.11405 0.13406 0.14284 0.14908 0.15221 0.15411 0.17323 0.17962 0.19152 0.20612 0.21065 0.23565 0.24570 0.25048 0.26529 0.27218 0.27560 0.28034 0.29523 0.30733 0.31071 0.32738 0.33058 0.33482 0.33682 0.34321 0.35068 0.36517 0.37052 0.37567 0.38254 0.38366 0.38666 0.39402 0.40113 0.40391 0.40795 0.41508 0.42609 0.43611 0.44510 0.45275 0.45581 0.47805 0.48704 0.49313 0.49843 0.51531 0.54458 0.57520 0.58387 0.59007 0.60171 0.60679 0.61205 0.63168 0.63911 0.64820 0.65640 0.66617 0.67395 0.71093 0.72458 0.73975 0.76928 0.77761 0.78851 0.79560 0.80181 0.81405 0.87177 0.87452 0.88278 0.89602 0.90505 0.91108 0.93087 0.94767 0.96099 0.97533 0.99106 1.00327 1.03211 1.03606 1.07598 1.10072 1.11202 1.17644 1.18431 1.20167 1.23556 1.32563 1.35287 1.37519 1.38718 1.43999 1.45879 1.49632 1.54095 5.08045 5.13129 5.19005 7.47804 22.25435 22.29518 22.48076 22.52971 22.55841 22.56090 22.61614 22.63797 22.69068 22.72114 22.76435 31.45222 31.47479 31.53937 41.45322 41.46629 191.73727 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 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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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74101 1.22741 0.97764 1.00508 1.12152 0.66116 1.79789 1.79726 1.79659 0.20939 0.20931 0.20770 0.70932 0.70011 0.70938 0.50302 0.49518 0.26924 1.13286 0.85893 0.97759 1.01622 1.25950 1.13661 0.86556 0.50536 0.45939 0.32680 1.13285 0.85893 0.97680 1.01479 1.25556 1.13652 0.87135 0.50930 0.46347 0.33046 1.15973 0.83037 0.88618 0.73965 0.93422 0.92363 1.07373 0.09167 0.21532 0.20432 1.15902 0.83142 0.81109 0.75805 1.03454 1.13742 0.98486 0.30385 0.44591 0.22451 1.15905 0.83135 0.81802 0.74471 1.03812 1.11795 0.99871 0.29879 0.41869 0.20412 1.17439 0.81396 0.73943 0.56911 0.80917 0.84019 0.93818 0.07534 0.14580 -0.00427 1.17439 0.81396 0.74176 0.55227 0.81914 0.83930 0.93514 0.07207 0.13593 -0.07836 1.17440 0.81406 0.75581 0.53524 0.86304 0.80375 0.94319 0.05545 0.13383 0.13967 1.17440 0.81406 0.75594 0.53842 0.86424 0.80292 0.94291 0.05646 0.13134 0.13846 1.17443 0.81408 0.76116 0.52093 0.85489 0.80107 0.94568 0.03633 0.12748 0.13678 1.17442 0.81409 0.76686 0.52390 0.82804 0.78387 0.96991 0.13714 0.16033 0.19078 1.17432 0.81417 0.74558 0.53638 0.88052 0.84380 0.90800 0.17226 0.22251 0.09448 1.17432 0.81417 0.74566 0.53709 0.87964 0.84404 0.90879 0.16902 0.22380 0.09546 1.17447 0.81413 0.77276 0.30859 0.81057 0.78735 0.95079 0.01162 0.09943 -0.24154 1.17431 0.81422 0.74852 0.50231 0.88253 0.84595 0.90794 0.14454 0.18852 0.10533 1.17446 0.81421 0.78097 0.26147 0.82133 0.80170 0.91086 0.02113 0.10927 0.12120 0.50784 0.21802 0.50755 0.21794 0.50570 0.20622 0.51078 0.21237 0.51382 0.25850 0.51373 0.25784 0.51272 0.25676 0.49441 0.19330 0.49433 0.19290 0.48648 0.17998 0.49352 0.18969 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 S O O N N N C C C C C C C C C C C H H H H H H H H H H H 0.861814 -0.538831 -0.550030 -0.058817 -0.690657 -0.629520 -0.101299 -0.005600 -0.218438 -0.219132 -0.172815 -0.349339 -0.392023 -0.391988 0.511836 -0.314172 0.183397 0.274149 0.274508 0.288080 0.276854 0.227684 0.228426 0.230515 0.312291 0.312773 0.333543 0.316792 0.00000 -5.20103639e-01 -3.33079027e+00 7.71669234e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3220 -8.4660 1.9614 8.7902 -57.0025 -119.6395 -101.3717 2.1985 8.5460 -1.5723 35.6687 -26.9682 -8.7005 2.1985 8.5460 -1.5723 -13.1937 -80.0366 3.7095 5.0566 -156.2037 30.0136 -15.3671 -32.3013 -1.7519 -7.7256 -3534.8740 -1293.3758 -714.9985 43.2957 95.4751 -6.6305 -13.3739 14.4123 -19.6179 -756.4182 -829.8025 -363.4844 -29.9256 -5.0365 25.3512 0 -1137.3667265 4.189E-9 2.023E-5 26.518804,-20.0502292,-6.4685747,1.6345411,6.3537465,-1.1689802 C01 [X(C11H11N3O2S1)] -0.5201036 -3.3307903 0.7716692 @ -0.000020095 0.000036471 0.000019352 -0.000001134 -0.000025480 -0.000006466 -0.000000707 -0.000010701 -0.000040200 0.000061711 -0.000045161 -0.000002783 -0.000028712 0.000037685 0.000003095 -0.000025903 0.000031635 -0.000013508 -0.000003412 0.000011874 -0.000009764 0.000036466 -0.000018533 -0.000024061 0.000026063 0.000000400 0.000007130 0.000006542 0.000023931 -0.000007607 -0.000015431 -0.000003197 0.000014209 -0.000069202 0.000054170 0.000012962 -0.000011023 0.000002337 0.000014686 -0.000016894 -0.000007480 -0.000002642 0.000039616 -0.000019675 -0.000006915 0.000003777 0.000006673 0.000019016 -0.000014048 -0.000010028 -0.000030090 -0.000005872 0.000006054 0.000000510 0.000005944 -0.000005441 -0.000001901 0.000004048 0.000007829 -0.000000863 0.000011702 -0.000011964 0.000006685 -0.000004927 0.000002684 0.000001886 -0.000004945 -0.000006583 -0.000000207 0.000005930 0.000001642 0.000006937 -0.000003150 -0.000013114 0.000020988 -0.000002493 -0.000018240 -0.000013184 0.000012747 -0.000013426 0.000007083 0.000013401 -0.000014364 0.000025653 238.20159999999987 AuxInfo=1/0/N:13,14,9,10,11,16,12,15,7,8,17,5,6,4,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:28SO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s7;s7;s8;s4s8;s9;s10;s5s13s14;s11;s4s6s16;s9;s10;s11;s12;s13;s14;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000234106 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H11N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.20159999999987 0 1 AuxInfo=1/0/N:13,14,9,10,11,16,12,15,7,8,17,5,6,4,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:28SO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s7;s7;s8;s4s8;s9;s10;s5s13s14;s11;s4s6s16;s9;s10;s11;s12;s13;s14;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14508.inp" -scrdir="/scratch/" chk=000234106-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 000234106 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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| 0.000101 0.000026 0.063889 0.023040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.142974e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1259.1625116957 200 464 200 65 65 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 0 238.20159999999987 AuxInfo=1/0/N:13,14,9,10,11,16,12,15,7,8,17,5,6,4,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:28SO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s7;s7;s8;s4s8;s9;s10;s5s13s14;s11;s4s6s16;s9;s10;s11;s12;s13;s14;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.640202 0.000000 1.643307 2.891503 0.000000 4.142328 4.475306 5.200310 0.000000 6.072590 6.715347 6.723702 8.257888 0.000000 6.007390 6.618915 6.665131 2.330757 9.834471 0.000000 1.878379 2.826195 2.830728 4.976516 4.194845 6.819314 0.000000 1.883903 2.831851 2.812752 2.415359 6.887262 4.125148 3.016556 0.000000 2.835732 4.078726 3.089236 5.839595 3.730810 7.369378 1.405670 3.803371 0.000000 2.833045 3.084277 4.084908 5.286375 3.730410 7.316315 1.405943 3.804358 2.467029 0.000000 2.843284 4.061044 3.043954 2.848519 7.518667 3.714957 3.871904 1.409420 4.227353 4.891142 0.000000 2.859742 3.151270 4.097559 1.360195 7.329477 3.576820 3.767047 1.404921 4.770763 4.098051 2.450322 0.000000 4.146271 5.200622 4.470948 6.827117 2.447673 8.311751 2.417780 5.027846 1.406203 2.838443 5.455112 5.828264 0.000000 4.144265 4.464294 5.208046 6.360463 2.447319 8.264321 2.417807 5.028253 2.838443 1.405980 5.983339 5.291956 2.464367 0.000000 4.681795 5.374479 5.382158 7.066713 1.390822 8.731214 2.804041 5.553809 2.461428 2.461287 6.235768 6.061671 1.429103 1.429078 0.000000 4.145128 5.174656 4.429097 2.466207 8.449859 2.458916 5.076183 2.408884 5.422919 5.945258 1.402840 2.790721 6.531614 6.970509 7.239659 0.000000 4.629274 5.308636 5.317915 1.377051 8.755287 1.380120 5.502597 2.746398 6.096927 6.073713 2.437706 2.346695 7.118277 7.097981 7.578216 1.432918 0.000000 2.940898 4.401529 2.619921 5.998964 4.629373 7.307349 2.171869 3.813107 1.095185 3.449576 3.907497 4.999532 2.185982 3.932758 3.462375 5.138666 6.040216 0.000000 2.936389 2.616763 4.406782 5.018359 4.628814 7.214828 2.172271 3.815954 3.449623 1.095277 5.091280 3.810245 3.932784 2.185759 3.462219 6.071480 6.000660 4.337284 0.000000 2.946505 4.366876 2.552242 3.942684 7.510149 4.638899 3.925222 2.174661 3.986646 5.149404 1.095195 3.437913 5.253912 6.181553 6.239381 2.191185 3.450664 3.403502 5.501702 0.000000 3.000100 2.757027 4.475930 2.097637 7.188418 4.427667 3.764099 2.184265 4.976196 3.750067 3.447260 1.095020 5.940703 4.959877 5.946637 3.885054 3.327260 5.387623 3.197688 4.347315 0.000000 5.006053 6.174443 5.057760 7.633728 2.688644 8.923016 3.414810 5.817583 2.170583 3.934600 6.035627 6.709185 1.096250 3.458376 2.190242 7.067571 7.776473 2.520706 5.028730 5.694209 6.919699 0.000000 5.002947 5.051214 6.182071 6.882530 2.688240 8.844459 3.414722 5.818031 3.934549 2.170161 6.865155 5.869054 3.458400 1.096196 2.190287 7.774711 7.743366 5.028667 2.520103 7.156420 5.379563 4.365722 0.000000 5.019978 6.148928 5.028671 3.448052 9.121022 2.728685 5.908296 3.414228 6.059455 6.870627 2.177348 3.884596 7.131616 7.831404 7.958112 1.094623 2.201938 5.627856 7.080413 2.546543 4.978466 7.533635 8.677707 0.000000 6.652659 7.445841 7.108197 8.893112 1.015862 10.324912 4.797054 7.447927 4.059595 4.557978 7.927542 8.002091 2.661810 3.372972 2.102155 8.848585 9.265943 4.791302 5.523344 7.811691 7.962002 2.469023 3.701368 9.424745 0.000000 6.651162 7.099305 7.454109 8.644046 1.015884 10.296970 4.796510 7.447322 4.557981 4.058497 8.191779 7.733226 3.373114 2.660870 2.101929 9.081402 9.253983 5.523564 4.789908 8.277180 7.471323 3.701762 2.467929 9.808821 1.742715 0.000000 6.506657 6.918500 7.336619 2.472120 10.179611 1.017947 7.275020 4.660727 7.944322 7.599642 4.500318 3.828427 8.834489 8.525731 9.109680 3.362789 2.063257 7.994151 7.383455 5.493571 4.483789 9.509134 8.995828 3.737660 10.733053 10.554002 0.000000 6.637501 7.384744 7.100262 3.274897 10.404261 1.015473 7.451566 4.767650 7.857804 8.061046 4.083628 4.433214 8.795627 8.976999 9.324157 2.697463 2.102128 7.682305 8.045793 4.851844 5.354079 9.310961 9.612561 2.541542 10.818648 10.922506 1.761896 0.000000 C11H11N3O2S 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 0 238.20159999999987 AuxInfo=1/0/N:13,14,9,10,11,16,12,15,7,8,17,5,6,4,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:28SO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s7;s7;s8;s4s8;s9;s10;s5s13s14;s11;s4s6s16;s9;s10;s11;s12;s13;s14;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7245228 0.2275648 0.2089834 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= 42005 LenC2= 7241 LenP2D= 23397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.34D-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= 189 189 189 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1136.79422367307 -1136.36603585392 0.428187819154 -1137.01034174884 -0.644305894918 -1136.90773085756 0.102610891276 -1137.33037002178 -0.422639164222 -1137.35592801181 -0.025557990029 -1137.36539809462 -0.009470082807 -1137.36604236041 -0.000644265791 -1137.36670859959 -0.000666239182 -1137.36675349370 -0.000044894107 -1137.36675629898 -0.000002805276 -1137.36675247744 0.000003821540 -1137.36675232985 0.000000147581 -1137.36675267962 -0.000000349768 -1137.36675281192 -0.000000132296 -1137.36675283743 -0.000000025515 -1137.36675283819 -0.000000000761 -1137.36675283854 -0.000000000345 -1137.36675283858 -0.000000000041 -1137.36675283857 0.000000000010 -1137.36675284 20 1.132774288843e+03 -5.188349251156e+03 1.659045697779e+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=206083695. 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= 1.01D-14 1.15D-09 XBig12= 5.03D+02 1.23D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.01D-14 1.15D-09 XBig12= 2.02D+02 3.57D+00. 84 vectors produced by pass 2 Test12= 1.01D-14 1.15D-09 XBig12= 1.38D+00 1.74D-01. 84 vectors produced by pass 3 Test12= 1.01D-14 1.15D-09 XBig12= 1.91D-03 3.80D-03. 69 vectors produced by pass 4 Test12= 1.01D-14 1.15D-09 XBig12= 3.54D-07 4.43D-05. 14 vectors produced by pass 5 Test12= 1.01D-14 1.15D-09 XBig12= 6.47D-11 6.88D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.15D-09 XBig12= 1.69D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 422 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.912 0.716 134.167 3.198 4.627 158.548 399.093 0.826 272.348 5.026 20.413 408.450 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1585.500S 2017-12-18T19:13:02.000+01:00 -88.27802 -18.74267 -18.74232 -14.02744 -14.02657 -14.00690 -9.99674 -9.97178 -9.95338 -9.94191 -9.93850 -9.93782 -9.92724 -9.92598 -9.92567 -9.91859 -9.91832 -7.86974 -5.88954 -5.88768 -5.88694 -0.94713 -0.89923 -0.86011 -0.85600 -0.83224 -0.78469 -0.75061 -0.70712 -0.69445 -0.68785 -0.63147 -0.59537 -0.57823 -0.57658 -0.54566 -0.50287 -0.49845 -0.49482 -0.49099 -0.47206 -0.43812 -0.42872 -0.41254 -0.41073 -0.40782 -0.39220 -0.38407 -0.37866 -0.37350 -0.36205 -0.35886 -0.35586 -0.32100 -0.30384 -0.29294 -0.26796 -0.24232 -0.23686 -0.22629 -0.22072 -0.21973 -0.21247 -0.20507 -0.19108 -0.06944 -0.06581 -0.05083 -0.04628 -0.04210 0.01089 0.02074 0.02219 0.04626 0.05395 0.08185 0.09056 0.09364 0.09677 0.10314 0.11404 0.13405 0.14284 0.14907 0.15220 0.15409 0.17322 0.17962 0.19150 0.20607 0.21064 0.23564 0.24568 0.25041 0.26527 0.27212 0.27554 0.28033 0.29522 0.30733 0.31070 0.32737 0.33056 0.33480 0.33681 0.34320 0.35066 0.36516 0.37051 0.37566 0.38250 0.38364 0.38667 0.39399 0.40111 0.40390 0.40789 0.41506 0.42607 0.43610 0.44511 0.45275 0.45580 0.47805 0.48703 0.49311 0.49842 0.51531 0.54458 0.57519 0.58387 0.59007 0.60171 0.60678 0.61205 0.63167 0.63911 0.64825 0.65641 0.66617 0.67397 0.71093 0.72456 0.73974 0.76928 0.77760 0.78851 0.79560 0.80181 0.81405 0.87176 0.87451 0.88276 0.89601 0.90503 0.91107 0.93087 0.94766 0.96099 0.97534 0.99106 1.00326 1.03214 1.03604 1.07597 1.10072 1.11201 1.17643 1.18430 1.20165 1.23556 1.32562 1.35287 1.37519 1.38718 1.43997 1.45879 1.49628 1.54095 5.08045 5.13129 5.19003 7.47802 22.25434 22.29517 22.48076 22.52971 22.55840 22.56089 22.61613 22.63796 22.69068 22.72113 22.76435 31.45221 31.47479 31.53936 41.45322 41.46628 191.73726 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 S O O N N N C C C C C C C C C C C H H H H H H H H H H H 0.861848 -0.538809 -0.550041 -0.058776 -0.690653 -0.629544 -0.101326 -0.005593 -0.218489 -0.219120 -0.172829 -0.349447 -0.391978 -0.392042 0.511833 -0.314136 0.183373 0.274195 0.274505 0.288100 0.276879 0.227692 0.228430 0.230521 0.312290 0.312771 0.333547 0.316799 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 S O O N N N C C C C C C C C C C C 0.861848 -0.538809 -0.550041 -0.058776 -0.065592 0.020802 -0.101326 -0.005593 0.055706 0.055385 0.115270 -0.072568 -0.164286 -0.163612 0.511833 -0.083615 0.183373 0.00000 -4.89945160e-01 -3.27484293e+00 9.97432278e-01 2.42911740e+02 7.16497217e-01 1.34166997e+02 3.19777815e+00 4.62684623e+00 1.58547892e+02 -7.9595 -0.0018 -0.0014 0.0009 3.9575 6.0672 29.3507 31.8159 44.1130 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 29.1555 31.6721 44.0818 94.7324 114.2652 138.1647 155.7541 218.4933 225.7793 262.0466 288.3271 310.9324 337.8303 391.1764 400.3103 400.9498 406.9245 412.8959 414.3924 417.7299 423.0815 463.3096 495.4622 520.9697 555.1659 596.7208 620.0730 623.8071 626.6705 721.5244 754.2817 774.9537 808.6949 818.7424 827.6050 835.9693 839.4639 914.9283 936.9515 953.1843 956.9789 964.2045 973.9660 983.4610 1010.7902 1020.2661 1052.4102 1067.7445 1128.3399 1141.8297 1180.9654 1295.6000 1303.0987 1318.1974 1325.1903 1344.5945 1387.7701 1398.7222 1429.9604 1473.3007 1490.3391 1556.6908 1582.6824 1589.6773 1614.1594 1622.1359 1646.9084 3130.3285 3132.3654 3142.5849 3149.8189 3156.8250 3159.9754 3162.9397 3552.0821 3564.3214 3703.5569 3706.8852 4.3027 5.1722 4.3564 5.2501 7.7793 5.2109 7.2416 8.9953 9.2360 7.0981 5.8635 6.8789 4.5776 2.6977 1.0503 1.7377 1.7187 2.4073 1.7700 3.6317 4.2767 6.4937 1.5885 2.6870 1.7206 7.0473 8.3227 6.9469 7.2050 3.0138 4.6955 12.9055 4.9215 1.2586 4.0446 1.7351 1.7897 14.5546 1.4336 1.3852 4.7959 1.3564 1.3515 4.6869 1.6199 1.4335 2.5228 2.6461 1.1886 1.1798 1.1204 1.2977 1.2776 2.6762 2.7291 7.2844 2.9982 5.7228 3.6760 2.9237 2.9373 6.6918 3.1963 7.3430 4.6058 1.5478 1.2302 1.0888 1.0886 1.0886 1.0923 1.0952 1.0965 1.0979 1.0451 1.0452 1.1040 1.1045 0.0022 0.0031 0.0050 0.0278 0.0598 0.0586 0.1035 0.2530 0.2774 0.2872 0.2872 0.3918 0.3078 0.2432 0.0992 0.1646 0.1677 0.2418 0.1791 0.3734 0.4510 0.8213 0.2298 0.4297 0.3124 1.4785 1.8854 1.5927 1.6671 0.9244 1.5740 4.5664 1.8963 0.4971 1.6322 0.7144 0.7431 7.1784 0.7415 0.7415 2.5878 0.7430 0.7554 2.6708 0.9751 0.8792 1.6463 1.7774 0.8916 0.9063 0.9207 1.2834 1.2782 2.7399 2.8238 7.7593 3.4021 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