Gaussian 09 GINC-KIMIK2026 CBGUSER 000220410 EM64L-G09RevD.01 5-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 236.13939999999985 0 1 AuxInfo=1/0/N:18,15,16,13,14,11,10,7,9,12,17,8,6,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,18.1/rA:28O1O1OO1NNC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s1s5s7;s5;s7;s7;s2s6s11;s9;s9;s13;s14;s3s4s10;s15s16;s10;s10;s6;s11;s13;s14;s15;s16;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22421.inp" -scrdir="/scratch/" chk=000220410.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 000220410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 5 5 5 6 6 7 7 7 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 18 8 12 17 28 17 6 8 9 12 21 8 10 11 13 14 17 19 20 12 22 15 23 16 24 18 25 18 26 27 1.2185 1.2159 1.3745 0.9972 1.2074 1.4027 1.4149 1.4557 1.4148 1.0292 1.4996 1.4948 1.341 1.4045 1.405 1.4999 1.1272 1.1212 1.4736 1.1041 1.3967 1.0922 1.3968 1.0893 1.3987 1.0907 1.3989 1.0904 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 6 8 5 5 12 8 8 10 1 1 5 5 5 13 7 7 7 17 17 19 7 7 12 2 2 6 9 9 15 9 9 16 13 13 18 14 14 18 3 3 4 15 15 16 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 8 9 9 12 21 21 10 11 11 5 7 7 13 14 14 17 19 20 19 20 20 12 22 22 6 11 11 15 23 23 16 24 24 18 25 25 18 26 26 4 10 10 16 27 27 112.775 120.9115 115.9426 122.6535 123.1693 116.0423 120.1679 113.3293 121.4024 125.2653 119.4543 124.0637 116.4745 118.5841 120.2362 121.1796 114.7812 110.3466 109.4265 109.842 108.857 102.912 122.0285 122.9814 114.9901 116.5007 127.5616 115.9367 118.9143 120.4728 120.5914 118.9089 121.1584 119.9186 120.482 119.4986 120.0194 120.4695 119.5602 119.9687 120.1035 108.8288 131.054 120.036 119.9836 119.979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 8 8 9 9 6 6 9 9 6 6 8 8 5 5 21 21 10 10 11 11 8 8 8 11 11 11 8 8 10 10 5 5 14 14 5 5 13 13 7 7 19 19 20 20 7 7 22 22 9 9 23 23 9 9 24 24 13 13 25 25 14 14 26 26 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 4 10 12 21 12 21 1 7 1 7 13 14 13 14 2 11 2 11 1 5 1 5 17 19 20 17 19 20 12 22 12 22 15 23 15 23 16 24 16 24 3 4 3 4 3 4 2 6 2 6 18 25 18 25 18 26 18 26 16 27 16 27 15 27 15 27 -0.068 -178.8627 -2.1877 -173.1518 -174.3459 14.6901 179.3399 0.3019 -9.0392 171.9229 -138.3829 41.6233 49.609 -130.3847 -176.9839 3.3461 -6.3775 173.9525 0.5641 179.5528 -178.8344 0.1544 152.9528 28.2071 -84.3433 -27.676 -152.4217 95.0279 1.1709 -178.7742 -178.1526 1.9023 179.413 -2.261 -0.5932 177.7327 -178.9568 2.4091 1.0496 -177.5846 -152.9889 28.3939 -27.9784 153.4044 84.0011 -94.6161 177.5357 -2.8369 -2.5151 177.1123 -0.3262 179.5965 -178.65 1.2726 -0.5923 179.874 178.0591 -1.4745 0.7749 -179.6515 -179.1473 0.4263 -0.3067 -179.8803 179.2251 -0.3485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8256 NPrTT= 43186 LenC2= 7231 LenP2D= 24016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.79D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00416 0.00617 0.01092 0.01125 0.01289 0.01397 0.01460 0.01705 0.01828 0.02007 0.02052 0.02063 0.02091 0.02098 0.02106 0.02116 0.02118 0.02121 0.02125 0.03435 0.04057 0.04113 0.04477 0.06385 0.10882 0.14150 0.14962 0.15584 0.15930 0.15999 0.16001 0.16025 0.16053 0.16144 0.21223 0.21980 0.22100 0.23266 0.23548 0.23762 0.24162 0.24821 0.24931 0.25145 0.25500 0.26748 0.30698 0.30961 0.31399 0.32408 0.33168 0.33281 0.34378 0.34548 0.34749 0.34813 0.34897 0.35089 0.37000 0.38203 0.39639 0.41301 0.41739 0.43007 0.43498 0.45034 0.45661 0.45841 0.46194 0.47317 0.48284 0.53334 0.56155 0.59939 0.79211 0.96631 1.01812 RFO step: Lambda=-2.26116234D-07. 1 2 3 0.00172776 0.00000333 0.00000000 0.00000181 0.00000027 0.00000027 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 2.40575 2.39868 2.64914 1.88189 2.36230 2.67752 2.66700 2.72813 2.64742 1.93522 2.82250 2.86038 2.59274 2.67845 2.68315 2.86327 2.09384 2.09342 2.78025 2.06371 2.66521 2.06116 2.66633 2.07029 2.67255 2.06939 2.67076 2.06943 2.06914 1.90694 2.09619 2.01509 2.16717 2.18873 2.01392 2.06644 1.95501 2.12554 2.20263 2.12225 2.13394 2.02656 2.10325 2.07977 2.09999 2.06592 1.90368 1.90900 1.88937 1.88408 1.79201 2.12814 2.12089 2.03391 2.09018 2.19339 1.99934 2.08125 2.09404 2.10776 2.08884 2.10293 2.09059 2.10953 2.07886 2.09478 2.10076 2.08357 2.09874 2.12173 1.90306 2.25837 2.08588 2.09919 2.09810 -0.00550 3.12827 0.02682 -2.93134 -3.01468 0.31034 3.13228 -0.04025 -0.11858 2.99207 -2.53101 0.59038 0.71525 -2.44654 -3.09448 0.02317 -0.14133 2.97632 -0.02475 -3.13518 3.11470 0.00427 3.02672 0.85751 -1.08983 -0.11262 -2.28183 2.05401 0.04760 -3.11848 -3.09645 0.02066 3.11541 -0.04397 -0.00575 3.11805 -3.10625 0.07915 0.01518 -3.08260 3.07659 -0.07362 -1.03034 2.10263 0.89771 -2.25250 3.05622 -0.05978 -0.06204 3.10514 -0.00750 3.13960 -3.13116 0.01594 -0.01145 -3.13638 3.08665 -0.03829 0.01122 -3.13694 -3.13593 -0.00091 -0.00162 -3.13665 3.12317 -0.01186 0.00000 -0.00007 0.00005 -0.00001 0.00007 -0.00004 0.00006 -0.00001 0.00004 0.00001 0.00003 -0.00002 -0.00003 0.00006 0.00004 0.00007 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00009 0.00010 0.00006 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-0.00002 0.00002 -0.00003 -0.00003 -0.00004 0.00007 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00016 -0.00001 -0.00017 0.00017 0.00001 0.00002 -0.00005 0.00013 0.00003 -0.00016 0.00004 -0.00003 -0.00002 0.00014 -0.00015 0.00001 -0.00018 0.00013 -0.00006 0.00022 -0.00008 -0.00001 0.00000 0.00004 -0.00004 -0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00005 0.00003 -0.00009 -0.00003 0.00001 0.00001 0.00016 0.00048 0.00021 0.00029 0.00030 0.00038 0.00030 -0.00017 0.00017 -0.00030 -0.00077 -0.00103 -0.00066 -0.00092 0.00066 -0.00027 0.00058 -0.00034 -0.00039 0.00008 -0.00022 0.00025 -0.00154 -0.00182 -0.00185 -0.00172 -0.00200 -0.00203 -0.00034 -0.00020 -0.00014 0.00000 -0.00011 -0.00022 0.00016 0.00004 0.00016 0.00001 -0.00010 -0.00025 0.00293 0.00328 0.00316 0.00351 0.00322 0.00357 -0.00066 0.00033 -0.00079 0.00020 -0.00010 -0.00007 0.00001 0.00004 -0.00001 -0.00004 0.00014 0.00011 -0.00001 0.00010 -0.00004 0.00007 0.00007 -0.00004 0.00010 -0.00001 0.00002 0.00000 -0.00010 -0.00003 0.00006 0.00000 0.00000 0.00008 -0.00005 -0.00003 0.00002 0.00003 -0.00004 0.00006 0.00011 0.00015 -0.00002 -0.00004 0.00005 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00007 -0.00009 0.00012 0.00007 0.00016 -0.00010 0.00013 0.00000 0.00003 -0.00003 0.00009 -0.00008 -0.00001 0.00007 0.00011 -0.00017 -0.00016 -0.00006 -0.00002 0.00004 -0.00003 0.00031 0.00002 0.00005 -0.00007 0.00006 0.00003 -0.00011 0.00007 -0.00004 -0.00002 0.00011 0.00009 -0.00022 0.00005 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00016 0.00016 -0.00032 -0.00005 0.00003 0.00001 -0.00043 -0.00044 0.00099 -0.00023 -0.00003 -0.00124 -0.00022 -0.00048 0.00089 0.00063 0.00112 0.00141 0.00007 0.00036 -0.00023 -0.00091 0.00100 0.00031 -0.00042 -0.00017 -0.00022 0.00003 -0.00155 -0.00142 -0.00174 -0.00176 -0.00163 -0.00195 0.00000 0.00008 0.00023 0.00031 0.00000 0.00018 -0.00029 -0.00011 -0.00014 0.00035 0.00015 0.00064 -0.00140 -0.00141 -0.00158 -0.00159 -0.00122 -0.00123 -0.00032 0.00041 -0.00040 0.00033 0.00022 0.00014 0.00004 -0.00003 0.00006 0.00016 -0.00041 -0.00031 -0.00001 -0.00015 0.00007 -0.00007 -0.00014 0.00001 -0.00024 -0.00010 -0.00004 -0.00007 -0.00014 -0.00003 -0.00001 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00010 -0.00001 -0.00006 0.00008 0.00008 0.00012 -0.00006 0.00004 0.00005 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00009 -0.00010 -0.00005 0.00024 0.00017 -0.00008 0.00008 0.00013 0.00006 -0.00019 0.00012 -0.00011 -0.00003 0.00020 -0.00004 -0.00016 -0.00034 0.00007 -0.00008 0.00026 -0.00011 0.00030 0.00002 0.00009 -0.00011 0.00002 0.00005 -0.00011 0.00005 -0.00003 -0.00001 0.00010 0.00012 -0.00023 0.00007 -0.00008 0.00001 0.00002 -0.00003 0.00001 0.00021 0.00019 -0.00041 -0.00007 0.00005 0.00003 -0.00027 0.00004 0.00119 0.00007 0.00027 -0.00086 0.00007 -0.00065 0.00106 0.00034 0.00035 0.00037 -0.00059 -0.00057 0.00043 -0.00118 0.00158 -0.00004 -0.00081 -0.00009 -0.00044 0.00028 -0.00309 -0.00324 -0.00359 -0.00348 -0.00363 -0.00398 -0.00034 -0.00012 0.00009 0.00030 -0.00010 -0.00004 -0.00013 -0.00007 0.00002 0.00036 0.00005 0.00039 0.00153 0.00187 0.00159 0.00193 0.00200 0.00234 -0.00098 0.00074 -0.00119 0.00053 0.00011 0.00007 0.00005 0.00001 0.00005 0.00012 -0.00028 -0.00020 -0.00002 -0.00005 0.00003 0.00000 -0.00007 -0.00003 -0.00014 -0.00011 2.40571 2.39860 2.64900 1.88185 2.36229 2.67754 2.66701 2.72814 2.64743 1.93521 2.82260 2.86037 2.59268 2.67853 2.68324 2.86339 2.09378 2.09346 2.78030 2.06372 2.66521 2.06112 2.66634 2.07030 2.67255 2.06940 2.67075 2.06944 2.06914 1.90703 2.09609 2.01504 2.16741 2.18890 2.01384 2.06652 1.95514 2.12560 2.20244 2.12238 2.13383 2.02652 2.10345 2.07973 2.09983 2.06558 1.90374 1.90892 1.88963 1.88397 1.79231 2.12816 2.12098 2.03381 2.09020 2.19344 1.99923 2.08130 2.09401 2.10775 2.08894 2.10305 2.09036 2.10961 2.07878 2.09479 2.10077 2.08354 2.09875 2.12194 1.90325 2.25796 2.08581 2.09924 2.09812 -0.00577 3.12831 0.02801 -2.93128 -3.01441 0.30949 3.13235 -0.04090 -0.11752 2.99241 -2.53067 0.59075 0.71466 -2.44711 -3.09404 0.02199 -0.13975 2.97628 -0.02557 -3.13527 3.11426 0.00455 3.02363 0.85427 -1.09342 -0.11610 -2.28547 2.05003 0.04726 -3.11860 -3.09636 0.02096 3.11530 -0.04402 -0.00588 3.11798 -3.10623 0.07951 0.01523 -3.08222 3.07812 -0.07175 -1.02876 2.10456 0.89971 -2.25016 3.05524 -0.05904 -0.06324 3.10567 -0.00739 3.13967 -3.13111 0.01595 -0.01140 -3.13626 3.08637 -0.03849 0.01120 -3.13699 -3.13591 -0.00091 -0.00168 -3.13668 3.12303 -0.01197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000030 0.009287 0.001727 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.456917e-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 5 5 5 6 6 7 7 7 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 18 8 12 17 28 17 6 8 9 12 21 8 10 11 13 14 17 19 20 12 22 15 23 16 24 18 25 18 26 27 1.2731 1.2693 1.4019 0.9959 1.2501 1.4169 1.4113 1.4437 1.401 1.0241 1.4936 1.5136 1.372 1.4174 1.4199 1.5152 1.108 1.1078 1.4712 1.0921 1.4104 1.0907 1.411 1.0956 1.4143 1.0951 1.4133 1.0951 1.0949 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 17 6 6 8 5 5 12 8 8 10 1 1 5 5 5 13 7 7 7 17 17 19 7 7 12 2 2 6 9 9 15 9 9 16 13 13 18 14 14 18 3 3 4 15 15 16 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 8 9 9 12 21 21 10 11 11 5 7 7 13 14 14 17 19 20 19 20 20 12 22 22 6 11 11 15 23 23 16 24 24 18 25 25 18 26 26 4 10 10 16 27 27 109.2594 120.103 115.4561 124.1697 125.4049 115.3893 118.3981 112.0139 121.7846 126.2014 121.5962 122.2659 116.1131 120.5072 119.1621 120.3205 118.3686 109.0726 109.3777 108.2532 107.9497 102.6747 121.9332 121.5183 116.5347 119.7583 125.6718 114.5539 119.2468 119.9797 120.7656 119.6817 120.489 119.7819 120.8674 119.1098 120.0221 120.3646 119.3795 120.249 121.5659 109.0372 129.3951 119.512 120.2748 120.2122 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 28 28 8 8 9 9 6 6 9 9 6 6 8 8 5 5 21 21 10 10 11 11 8 8 8 11 11 11 8 8 10 10 5 5 14 14 5 5 13 13 7 7 19 19 20 20 7 7 22 22 9 9 23 23 9 9 24 24 13 13 25 25 14 14 26 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 4 10 12 21 12 21 1 7 1 7 13 14 13 14 2 11 2 11 1 5 1 5 17 19 20 17 19 20 12 22 12 22 15 23 15 23 16 24 16 24 3 4 3 4 3 4 2 6 2 6 18 25 18 25 18 26 18 26 16 27 16 27 15 27 15 -0.3154 179.2369 1.5366 -167.9535 -172.7285 17.7814 179.4662 -2.3063 -6.7943 171.4332 -145.0165 33.8261 40.9811 -140.1764 -177.3005 1.3275 -8.0975 170.5305 -1.4181 -179.6326 178.4594 0.2449 173.4185 49.1315 -62.4427 -6.4525 -130.7395 117.6863 2.7272 -178.6756 -177.4135 1.1836 178.4996 -2.5196 -0.3295 178.6513 -177.9749 4.535 0.8699 -176.6202 176.2758 -4.2179 -59.0344 120.472 51.4349 -129.0588 175.1085 -3.4253 -3.5548 177.9113 -0.4299 179.8856 -179.4025 0.913 -0.6561 -179.7016 176.8519 -2.1936 0.6426 -179.7335 -179.6758 -0.0519 -0.0926 -179.7167 178.9446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13939999999985 AuxInfo=1/0/N:18,15,16,13,14,11,10,7,9,12,17,8,6,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,18.1/rA:28O1O1OO1NNC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s1s5s7;s5;s7;s7;s2s6s11;s9;s9;s13;s14;s3s4s10;s15s16;s10;s10;s6;s11;s13;s14;s15;s16;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.330621 0.000000 4.780194 6.600118 0.000000 5.088639 4.855114 2.238744 0.000000 2.276428 3.541036 5.956034 5.380686 0.000000 3.550449 2.239509 6.362310 5.286703 1.402680 0.000000 2.404259 3.601729 3.645024 3.003381 2.478441 2.807463 0.000000 1.218465 4.114826 4.682384 4.449095 1.414910 2.451240 1.499626 0.000000 2.810113 4.658514 7.124772 6.763013 1.455742 2.423484 3.846126 2.518701 0.000000 2.797792 4.928529 2.338787 2.467080 3.791625 4.296987 1.494848 2.501790 5.017549 0.000000 3.596946 2.415482 4.290818 2.892555 2.831720 2.448853 1.340957 2.478430 4.278534 2.519408 0.000000 4.121742 1.215931 5.727058 4.262244 2.478046 1.414807 2.462837 2.904112 3.757374 3.874506 1.473591 0.000000 2.858917 5.807288 7.584501 7.508496 2.459298 3.599004 4.520291 3.065083 1.404470 5.448801 5.188985 4.858058 0.000000 4.010582 4.938937 8.024315 7.547145 2.480532 2.913142 4.825247 3.651270 1.404982 6.065964 5.040190 4.265441 2.447389 0.000000 4.083319 6.956005 8.839860 8.854975 3.736612 4.751344 5.884487 4.410396 2.412536 6.779106 6.533341 6.093595 1.396731 2.807286 0.000000 4.953629 6.254106 9.220135 8.889491 3.750526 4.258738 6.121009 4.834006 2.412945 7.282114 6.417105 5.635744 2.807501 1.396771 2.423233 0.000000 4.209590 5.261863 1.374531 1.207407 4.956801 5.179761 2.522697 3.804659 6.253318 1.499932 2.968082 4.424240 6.840291 7.149398 8.164668 8.425541 0.000000 4.987730 7.148062 9.588962 9.475407 4.241018 5.018045 6.570330 5.143803 2.785437 7.593233 7.059391 6.421002 2.426800 2.426802 1.398733 1.398868 8.877484 0.000000 2.398720 5.728728 2.406519 3.292111 3.961291 4.750023 2.162599 2.569387 4.954561 1.127184 3.383467 4.598832 5.243557 5.990138 6.474135 7.090278 2.160574 7.303707 0.000000 3.103399 5.395054 2.801291 3.026722 4.233334 4.778165 2.146317 2.964280 5.418026 1.121241 3.082191 4.377328 5.630993 6.610476 6.968202 7.775292 2.143387 7.933513 1.758564 0.000000 4.342744 2.484912 7.388665 6.250987 2.072259 1.029165 3.831686 3.349798 2.536488 5.319042 3.395771 2.127043 3.712773 2.668172 4.658543 3.882342 6.198042 4.727887 5.748235 5.756559 0.000000 4.543937 2.681881 4.082363 2.221951 3.933691 3.422155 2.151545 3.504751 5.377228 2.820687 1.104104 2.182935 6.286369 6.084787 7.635849 7.472515 2.718957 8.154352 3.824518 3.325455 4.285372 0.000000 2.440861 5.993989 7.129568 7.187141 2.676520 3.899780 4.239659 2.853188 2.172877 4.972078 5.058214 4.968658 1.092234 3.435943 2.167160 3.899459 6.437714 3.419055 4.764805 4.966655 4.195023 6.112682 0.000000 4.476919 4.416540 7.947409 7.270764 2.721580 2.713701 4.810293 3.898086 2.178138 6.119520 4.797334 3.900204 3.437705 1.089303 3.896177 2.157617 7.019112 3.411721 6.138433 6.786939 2.417014 5.753089 4.340148 0.000000 4.597634 7.875308 9.364789 9.539209 4.611199 5.686438 6.579877 5.107055 3.401972 7.332112 7.326511 6.984558 2.154201 3.897892 1.090653 3.411615 8.771583 2.161575 6.962763 7.396139 5.627224 8.417790 2.489726 4.986659 0.000000 5.927832 6.747243 9.996883 9.596953 4.631568 4.943709 6.953820 5.749427 3.402598 8.145946 7.141903 6.263602 3.897861 2.154673 3.411001 1.090380 9.200898 2.160928 7.960132 8.711249 4.457496 8.153370 4.989761 2.478130 4.311512 0.000000 5.978955 8.173142 10.596999 10.547010 5.330282 6.078410 7.648015 6.208925 3.874728 8.636604 8.147764 7.486465 3.411971 3.411981 2.160068 2.160140 9.928332 1.089294 8.297108 8.961201 5.726261 9.241769 4.316884 4.307896 2.488768 2.487850 0.000000 5.742979 7.075320 0.997216 2.369462 6.791784 7.077864 4.445320 5.576244 7.993849 3.241837 4.893817 6.317456 8.523365 8.826845 9.780890 10.047749 1.986206 10.483027 3.388447 3.681575 8.092825 4.495899 8.099541 8.666991 10.332980 10.779912 11.494522 0.000000 0.8432799 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13241 0.85926 0.96771 0.84664 1.30329 1.06814 1.04866 0.41933 0.20864 0.37232 1.13242 0.85925 0.96952 0.84127 1.30708 1.06231 1.04506 0.45148 0.19674 0.37006 1.13232 0.85942 0.95200 0.87627 1.07466 1.17299 1.21623 0.29004 0.37932 0.45745 1.13245 0.85923 0.97372 0.83395 1.20735 1.13760 1.06868 0.37596 0.25532 0.36747 1.15922 0.83094 0.82394 0.75599 0.98749 0.88056 1.18700 0.11128 0.05252 0.42666 1.15924 0.83102 0.83387 0.73868 1.00409 0.86309 1.20866 0.18057 0.09329 0.46262 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0.48083 0.17247 0.49613 0.19281 0.51073 0.21056 0.51562 0.21515 0.51703 0.24501 0.51728 0.24502 0.51776 0.24305 0.46944 0.14915 -2.1969 2.2770 -0.2740 3.1759 -79.2252 -123.0291 -97.7952 11.3408 -1.2476 -0.9278 20.7913 -23.0126 2.2213 11.3408 -1.2476 -0.9278 -5.6843 58.9410 14.4134 -35.1555 68.1222 27.7860 -0.2582 7.9044 -0.3588 23.7265 -4530.0266 -1646.7472 -305.5613 265.4772 22.2285 126.8121 84.5403 -46.3080 57.4091 -1119.3476 -890.7240 -260.7383 31.4132 11.7239 38.7688 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 0 236.13939999999985 AuxInfo=1/0/N:18,15,16,13,14,11,10,7,9,12,17,8,6,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,18.1/rA:28O1O1OO1NNC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s1s5s7;s5;s7;s7;s2s6s11;s9;s9;s13;s14;s3s4s10;s15s16;s10;s10;s6;s11;s13;s14;s15;s16;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.476224 0.000000 4.921464 6.759829 0.000000 5.142432 4.901236 2.315735 0.000000 2.344186 3.636393 6.155934 5.444263 0.000000 3.621447 2.310653 6.536154 5.326279 1.416880 0.000000 2.425228 3.665856 3.781197 3.050915 2.465415 2.782236 0.000000 1.273067 4.203488 4.863014 4.509777 1.411317 2.450563 1.493604 0.000000 2.894383 4.721072 7.379743 6.838434 1.443663 2.418698 3.832142 2.522825 0.000000 2.760177 5.007734 2.376268 2.502531 3.784932 4.289519 1.513649 2.493354 5.012212 0.000000 3.662689 2.440034 4.424945 2.930623 2.839270 2.416661 1.372021 2.504415 4.270055 2.574247 0.000000 4.210679 1.269324 5.892736 4.316620 2.504042 1.400954 2.486439 2.937615 3.751402 3.919837 1.471245 0.000000 2.893222 5.949414 7.735588 7.576104 2.484071 3.656897 4.534344 3.072265 1.417372 5.446250 5.240310 4.925873 0.000000 4.171811 4.893668 8.459322 7.682854 2.469381 2.840959 4.832082 3.701223 1.419864 6.110780 5.000088 4.181585 2.461077 0.000000 4.167488 7.070271 9.072490 8.956487 3.766065 4.794857 5.918585 4.448582 2.439553 6.810669 6.583975 6.142473 1.410370 2.823252 0.000000 5.138084 6.215154 9.697438 9.050306 3.760923 4.212569 6.152291 4.906102 2.447631 7.353975 6.398826 5.569554 2.834149 1.410964 2.442696 0.000000 4.269352 5.368672 1.401863 1.250074 5.056336 5.262974 2.601215 3.894356 6.373775 1.515178 3.055368 4.526553 6.919070 7.369210 8.292142 8.673130 0.000000 5.143659 7.192273 9.977876 9.624912 4.271802 5.026798 6.617096 5.214597 2.828552 7.662481 7.086266 6.420443 2.456816 2.450372 1.414253 1.413308 9.087369 0.000000 2.540413 5.706578 2.609302 3.181779 4.003181 4.727310 2.148231 2.654876 5.036599 1.108015 3.324243 4.559759 5.381188 6.096446 6.658026 7.250713 2.138958 7.500746 0.000000 2.745001 5.597021 2.545460 3.217013 4.085406 4.733422 2.151985 2.762127 5.211078 1.107790 3.261521 4.499310 5.389777 6.458438 6.744203 7.623273 2.134837 7.753257 1.730184 0.000000 4.405983 2.529951 7.545530 6.278960 2.073778 1.024076 3.795081 3.336065 2.528109 5.298683 3.350721 2.091903 3.767819 2.562421 4.693718 3.802492 6.266532 4.716263 5.729516 5.685417 0.000000 4.572556 2.700573 4.135575 2.212020 3.930776 3.394823 2.154447 3.506119 5.358409 2.851839 1.092071 2.189232 6.325036 6.035589 7.674618 7.442325 2.750031 8.169055 3.688860 3.585572 4.248834 0.000000 2.377408 6.198038 7.128985 7.220003 2.712223 3.994337 4.256785 2.835055 2.177982 4.944849 5.147365 5.090755 1.090716 3.447927 2.180042 3.924780 6.443114 3.447369 4.902210 4.698083 4.287552 6.188564 0.000000 4.648130 4.283472 8.456778 7.418794 2.699210 2.586061 4.805457 3.949050 2.189684 6.167105 4.715140 3.749098 3.455022 1.095552 3.917870 2.174082 7.272572 3.439939 6.203061 6.670580 2.243194 5.663018 4.355033 0.000000 4.647444 8.022721 9.522315 9.625561 4.646299 5.749208 6.618282 5.138464 3.428930 7.356359 7.396891 7.060390 2.165882 3.918312 1.095075 3.436697 8.864347 2.179230 7.164119 7.153397 5.684931 8.476848 2.501159 5.012807 0.000000 6.132762 6.644012 10.555677 9.775318 4.636392 4.869324 6.982973 5.828546 3.437425 8.229456 7.098562 6.155391 3.929180 2.169358 3.438337 1.095094 9.485496 2.180828 8.117098 8.577338 4.342292 8.096428 5.019754 2.492638 4.346576 0.000000 6.143678 8.211610 11.013769 10.709511 5.366701 6.089822 7.703577 6.288644 3.923489 8.718220 8.178871 7.485536 3.447398 3.442444 2.181827 2.180306 10.154474 1.094940 8.515383 8.783829 5.716732 9.260192 4.351271 4.343375 2.514168 2.515973 0.000000 5.882783 7.185664 0.995851 2.388008 6.980127 7.231031 4.546698 5.740976 8.251116 3.252207 4.980839 6.446196 8.674263 9.280690 10.022114 10.552322 1.969238 10.893233 3.521791 3.479224 8.231529 4.492232 8.091786 9.203272 10.496682 11.377814 11.938661 0.000000 0.8543616 0.2189386 0.1789621 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7196 LenP2D= 23869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.23D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -872.081077103258 -871.107751610336 0.973325492922 -871.977623498710 -0.869871888374 -872.540254721967 -0.562631223257 -872.528595144718 0.011659577249 -872.553234977419 -0.024639832700 -872.572167880479 -0.018932903061 -872.572768646421 -0.000600765942 -872.572889966464 -0.000121320043 -872.572903947436 -0.000013980972 -872.572906504797 -0.000002557361 -872.572952307618 -0.000045802821 -872.572952505742 -0.000000198124 -872.572952437258 0.000000068484 -872.572952564865 -0.000000127608 -872.572952578687 -0.000000013821 -872.572952579065 -0.000000000379 -872.572952579101 -0.000000000035 -872.572952579122 -0.000000000021 -872.572952579 19 8.694521205902e+02 -4.519301277234e+03 1.537419729926e+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. -8.64345927e-01 8.95848484e-01 -1.07809994e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006639044 0.075501076 -0.009575603 0.016186451 -0.077510292 0.006914006 0.009151957 0.028840559 0.004819418 0.020933421 -0.065736331 0.010902970 -0.009011136 0.003327963 0.003509641 0.007065643 0.003888814 0.000640136 -0.014808657 0.021577378 -0.003452524 0.005790086 -0.063795785 0.004577600 0.020366402 -0.001796621 -0.004887013 -0.007469077 0.018623629 -0.006139688 0.006594655 -0.034093007 0.004686951 -0.022378690 0.056851874 -0.002678234 0.005108701 0.004312476 -0.006499970 0.004822389 -0.005939195 0.002801999 -0.002566111 0.007059183 -0.007300594 -0.007467130 -0.004309107 0.007257260 -0.011812671 0.046402163 -0.009700081 -0.011240368 0.003096167 0.001399544 0.004120395 -0.013386651 -0.002989516 0.000910476 -0.002019335 0.006180942 0.005969685 0.000876755 -0.000521989 -0.006511302 0.003914963 -0.001489049 -0.000137169 -0.001429593 0.000441624 0.002793573 -0.002422931 0.002383902 -0.001077623 0.001824653 -0.002148770 -0.001731702 -0.001177345 0.002556535 -0.003840889 0.001161637 0.000453300 -0.003122264 -0.003643095 -0.002142798 0.077510292 0.019565954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -872.590557939793 -872.590617097330 -0.000059157538 -872.590616788419 0.000000308911 -872.590681118740 -0.000064330321 -872.590676968600 0.000004150139 -872.590681488339 -0.000004519738 -872.590681485836 0.000000002503 -872.590681603364 -0.000000117529 -872.590681604620 -0.000000001256 -872.590681605129 -0.000000000509 -872.590681605161 -0.000000000031 -872.590681605137 0.000000000024 -872.590681605 12 8.685966342298e+02 -4.490302330846e+03 1.523317516218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825153 -18.786506 -18.756251 -18.746753 -14.113607 -14.089376 -10.059592 -10.029756 -10.022797 -9.979811 -9.964779 -9.943595 -9.938681 -9.935045 -9.930892 -9.927952 -9.927644 -9.927055 -1.034454 -1.001857 -0.961733 -0.954349 -0.934896 -0.820239 -0.784296 -0.781458 -0.718552 -0.700426 -0.697418 -0.629323 -0.625079 -0.584655 -0.565793 -0.557815 -0.538736 -0.506256 -0.490883 -0.463197 -0.453447 -0.446959 -0.439218 -0.427895 -0.419502 -0.415517 -0.410903 -0.396723 -0.380391 -0.375356 -0.369784 -0.367549 -0.357880 -0.351855 -0.346382 -0.340048 -0.329211 -0.310527 -0.293221 -0.260312 -0.255931 -0.251437 -0.250504 -0.230339 -0.221468 -0.201175 -0.114184 -0.068381 -0.061705 -0.059988 -0.033731 0.026356 0.033351 0.045872 0.059288 0.071745 0.085215 0.091801 0.114188 0.117761 0.122653 0.126183 0.137122 0.139812 0.152832 0.154650 0.161305 0.170714 0.180172 0.194252 0.195837 0.207687 0.220367 0.227065 0.235901 0.238348 0.245896 0.259383 0.265916 0.270370 0.276710 0.293274 0.299226 0.304580 0.310088 0.321788 0.326598 0.331183 0.337707 0.350708 0.355446 0.361213 0.363369 0.370966 0.375620 0.380389 0.391538 0.402422 0.407646 0.410059 0.417182 0.433537 0.436899 0.446311 0.453998 0.464204 0.471307 0.482002 0.489568 0.509218 0.537123 0.544771 0.570679 0.582915 0.593282 0.596645 0.601866 0.619749 0.626720 0.631939 0.638254 0.651774 0.679850 0.692059 0.704913 0.717087 0.746676 0.767796 0.782107 0.798702 0.801064 0.820315 0.838210 0.863845 0.880348 0.891670 0.891955 0.901483 0.911423 0.926240 0.934375 0.959654 0.976871 0.990548 1.013158 1.029122 1.044776 1.051753 1.084543 1.110785 1.130873 1.158692 1.232570 1.264527 1.307768 1.324483 1.367647 1.400758 1.454793 1.476937 1.556401 1.664711 1.687623 1.734896 22.262845 22.326337 22.414131 22.499541 22.516114 22.534612 22.583840 22.608087 22.626330 22.650295 22.699267 22.746591 31.421926 31.476107 41.438707 41.510329 41.537632 41.571181 29.115974 29.117053 29.117268 29.117726 22.045682 22.045100 15.957763 15.955877 15.956651 15.956460 15.954616 15.954420 15.952376 15.954681 15.955919 15.955052 15.955022 15.956149 2.509652 2.056186 2.512194 2.856106 2.536322 1.851519 1.901840 1.606994 1.557050 1.620679 1.754228 1.738693 1.719361 1.671024 1.605145 1.822414 1.497477 1.391129 1.568523 1.343913 1.266344 1.952428 1.326258 1.847220 1.527751 1.427723 1.437193 1.226269 2.149418 1.617253 1.765040 1.505831 2.168905 2.174483 1.365007 1.464484 1.389365 1.587360 2.399703 1.558165 1.491201 1.666955 1.990811 2.342776 2.402728 2.103406 1.794184 2.261108 1.494649 1.536640 2.131197 1.614333 2.572451 2.054909 1.782606 1.631992 1.583136 1.627497 1.348012 2.069693 1.571145 1.711569 1.370838 1.471353 1.607193 2.294386 2.197275 1.316614 1.578983 1.420539 1.099828 1.547150 1.374031 1.209405 1.308181 1.605174 1.240783 1.896045 1.398655 1.380786 1.590160 2.481332 1.337737 1.818481 1.496234 1.915881 1.563622 2.050581 1.925586 1.998092 1.967020 1.498293 1.550534 1.791275 1.993991 1.893209 1.741656 1.719737 1.661930 1.889636 2.118815 2.474443 2.030075 2.205488 2.487904 2.117948 2.075836 2.601981 3.067591 1.736541 2.823313 2.344273 2.225180 2.275962 1.927461 2.365106 3.342260 2.165835 2.608328 2.473765 1.997779 2.355509 2.519247 2.740506 2.279100 2.550791 2.783624 2.628991 2.574346 2.610022 2.622856 2.449660 2.690885 2.949203 2.895052 2.814781 2.835587 2.863745 2.855978 2.812129 2.924233 2.932274 2.977468 2.993447 2.983993 2.979270 2.859684 2.773927 2.666056 2.614880 2.895521 2.570527 2.704227 2.752416 2.866840 3.048077 3.533536 3.126663 3.585305 3.352292 4.769557 5.159360 5.143221 5.250033 57.409833 57.411821 57.401363 57.405122 57.408239 57.406079 57.397682 57.392508 57.390981 57.396110 57.389158 57.381425 80.085215 80.058676 105.854694 105.842536 105.845365 105.840883 8.685966342298D+02 PT3246.700S Tue Dec 5 22:19:21 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.226390 -0.235197 -0.410694 -0.211739 -0.215605 -0.375123 0.275418 0.089625 0.451763 -0.592886 -0.414624 0.192430 -0.342194 -0.407321 -0.218751 -0.199835 0.198370 -0.241931 0.304451 0.278255 0.346703 0.311061 0.278714 0.269235 0.237961 0.237704 0.239191 0.381409 0.00000 -14.08938 -10.05959 -10.02976 -10.02280 -9.97981 -9.96478 -9.94359 -9.93868 -9.93505 -9.93089 -9.92795 -9.92764 -9.92706 -1.03445 -1.00186 -0.96173 -0.95435 -0.93490 -0.82024 -0.78430 -0.78146 -0.71855 -0.70043 -0.69742 -0.62932 -0.62508 -0.58466 -0.56579 -0.55781 -0.53874 -0.50626 -0.49088 -0.46320 -0.45345 -0.44696 -0.43922 -0.42789 -0.41950 -0.41552 -0.41090 -0.39672 -0.38039 -0.37536 -0.36978 -0.36755 -0.35788 -0.35185 -0.34638 -0.34005 -0.32921 -0.31053 -0.29322 -0.26031 -0.25593 -0.25144 -0.25050 -0.23034 -0.22147 -0.20118 -0.11418 -0.06838 -0.06170 -0.05999 -0.03373 0.02636 0.03335 0.04587 0.05929 0.07175 0.08521 0.09180 0.11419 0.11776 0.12265 0.12618 0.13712 0.13981 0.15283 0.15465 0.16131 0.17071 0.18017 0.19425 0.19584 0.20769 0.22037 0.22707 0.23590 0.23835 0.24590 0.25938 0.26592 0.27037 0.27671 0.29327 0.29923 0.30458 0.31009 0.32179 0.32660 0.33118 0.33771 0.35071 0.35545 0.36121 0.36337 0.37097 0.37562 0.38039 0.39154 0.40242 0.40765 0.41006 0.41718 0.43354 0.43690 0.44631 0.45400 0.46420 0.47131 0.48200 0.48957 0.50922 0.53712 0.54477 0.57068 0.58292 0.59328 0.59665 0.60187 0.61975 0.62672 0.63194 0.63825 0.65177 0.67985 0.69206 0.70491 0.71709 0.74668 0.76780 0.78211 0.79870 0.80106 0.82031 0.83821 0.86384 0.88035 0.89167 0.89196 0.90148 0.91142 0.92624 0.93438 0.95965 0.97687 0.99055 1.01316 1.02912 1.04478 1.05175 1.08454 1.11078 1.13087 1.15869 1.23257 1.26453 1.30777 1.32448 1.36765 1.40076 1.45479 1.47694 1.55640 1.66471 1.68762 1.73490 22.26285 22.32634 22.41413 22.49954 22.51611 22.53461 22.58384 22.60809 22.62633 22.65030 22.69927 22.74659 31.42193 31.47611 41.43871 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13252 0.85917 0.97200 0.86883 1.30888 1.02191 1.04535 0.43620 0.22870 0.38897 1.13254 0.85916 0.97479 0.86472 1.30012 1.02268 1.04545 0.46390 0.21859 0.38534 1.13237 0.85936 0.95460 0.89351 1.01528 1.17170 1.25629 0.22434 0.40117 0.50217 1.13254 0.85916 0.97701 0.85862 1.27403 1.08290 1.01872 0.41573 0.26148 0.35878 1.15923 0.83095 0.82548 0.75322 0.99380 0.87622 1.18008 0.09720 0.05173 0.41980 1.15923 0.83105 0.83395 0.73139 1.01775 0.86038 1.20056 0.18264 0.09070 0.45260 1.17442 0.81389 0.75588 0.43782 0.88215 0.92736 0.76129 -0.08628 -0.12702 0.22200 1.17445 0.81397 0.78418 0.25151 0.87922 0.85061 0.78580 0.09298 0.08873 0.17259 1.17436 0.81411 0.76273 0.33206 0.78607 0.90447 0.88972 -0.11229 0.02452 -0.01609 1.17415 0.81416 0.72320 0.68629 0.84573 0.92384 0.95231 0.05380 0.14990 0.22167 1.17438 0.81389 0.75513 0.61423 0.96140 0.91287 0.73983 0.19179 0.03767 0.19939 1.17448 0.81406 0.78942 0.21197 0.85629 0.88440 0.77082 0.07734 0.06582 0.17291 1.17438 0.81406 0.75670 0.54345 0.93275 0.84801 0.83480 0.07116 0.15711 0.20368 1.17435 0.81410 0.74936 0.55198 0.91617 0.86671 0.84294 0.06746 0.24683 0.17736 1.17442 0.81412 0.75682 0.53363 0.90790 0.85444 0.84123 -0.00974 0.18691 0.15472 1.17442 0.81415 0.75649 0.52657 0.91306 0.84464 0.84587 0.04343 0.11629 0.16698 1.17470 0.81392 0.80834 0.24308 0.89119 0.80255 0.72205 0.11986 0.06596 0.16456 1.17442 0.81416 0.75657 0.53685 0.93651 0.83600 0.82972 0.14441 0.10599 0.10641 0.49531 0.20280 0.49721 0.21061 0.48329 0.16524 0.50031 0.17914 0.50932 0.20220 0.51349 0.22120 0.51466 0.24999 0.51486 0.24913 0.51479 0.24800 0.47152 0.14410 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.262543 -0.267287 -0.410777 -0.238967 -0.187705 -0.360233 0.238480 0.105962 0.440330 -0.545039 -0.400580 0.182491 -0.336104 -0.407256 -0.214460 -0.201906 0.193811 -0.241058 0.301895 0.292180 0.351478 0.320552 0.288478 0.265312 0.235345 0.236011 0.237215 0.384377 0.00000 -9.72633106e-01 9.17993553e-01 -2.73833941e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4722 2.3333 -0.6960 3.4699 -77.2423 -123.7495 -101.4203 11.4352 -2.9782 0.2021 23.5618 -22.9455 -0.6163 11.4352 -2.9782 0.2021 3.9712 61.8675 10.0681 -41.0232 61.1095 4.1014 -6.8065 6.3256 -4.7533 25.5627 -4481.6980 -1692.2554 -264.4692 253.6808 -115.1146 93.1187 158.4941 -43.1254 116.6401 -1178.4989 -1002.1580 -259.6967 17.1457 13.5625 18.4510 0 -872.5906816 4.434E-9 4.797E-5 17.5175964,-17.0594073,-0.4581891,8.5018148,-2.2142207,0.1502468 C01 [X(C12H10N2O4)] -0.9726331 0.9179936 -0.2738339 @ 0.000057744 0.000010106 0.000031133 -0.000010412 0.000061242 -0.000076534 0.000038304 0.000032346 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AuxInfo=1/0/N:18,15,16,13,14,11,10,7,9,12,17,8,6,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,18.1/rA:28O1O1OO1NNC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s1s5s7;s5;s7;s7;s2s6s11;s9;s9;s13;s14;s3s4s10;s15s16;s10;s10;s6;s11;s13;s14;s15;s16;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000220410 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:18,15,16,13,14,11,10,7,9,12,17,8,6,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,18.1/rA:28O1O1OO1NNC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s1s5s7;s5;s7;s7;s2s6s11;s9;s9;s13;s14;s3s4s10;s15s16;s10;s10;s6;s11;s13;s14;s15;s16;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28567.inp" -scrdir="/scratch/" chk=000220410-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 000220410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000060 0.053031 0.007954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.201084e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1225.7975073917 200 472 200 64 64 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 0 236.13939999999985 AuxInfo=1/0/N:18,15,16,13,14,11,10,7,9,12,17,8,6,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,18.1/rA:28O1O1OO1NNC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s1s5s7;s5;s7;s7;s2s6s11;s9;s9;s13;s14;s3s4s10;s15s16;s10;s10;s6;s11;s13;s14;s15;s16;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.476224 0.000000 4.921464 6.759828 0.000000 5.142432 4.901235 2.315736 0.000000 2.344186 3.636393 6.155934 5.444264 0.000000 3.621447 2.310652 6.536155 5.326278 1.416881 0.000000 2.425228 3.665856 3.781196 3.050915 2.465416 2.782237 0.000000 1.273067 4.203487 4.863015 4.509777 1.411317 2.450562 1.493604 0.000000 2.894383 4.721072 7.379743 6.838433 1.443662 2.418698 3.832142 2.522824 0.000000 2.760176 5.007734 2.376268 2.502532 3.784932 4.289519 1.513648 2.493355 5.012212 0.000000 3.662689 2.440034 4.424945 2.930622 2.839271 2.416661 1.372022 2.504415 4.270056 2.574247 0.000000 4.210678 1.269324 5.892736 4.316620 2.504043 1.400954 2.486439 2.937614 3.751403 3.919836 1.471245 0.000000 2.893222 5.949414 7.735588 7.576104 2.484071 3.656897 4.534343 3.072265 1.417372 5.446250 5.240309 4.925873 0.000000 4.171811 4.893667 8.459322 7.682854 2.469380 2.840959 4.832083 3.701223 1.419864 6.110780 5.000088 4.181585 2.461076 0.000000 4.167488 7.070270 9.072490 8.956486 3.766064 4.794857 5.918584 4.448581 2.439552 6.810668 6.583975 6.142473 1.410369 2.823251 0.000000 5.138085 6.215155 9.697439 9.050306 3.760923 4.212569 6.152292 4.906102 2.447632 7.353975 6.398826 5.569554 2.834149 1.410964 2.442696 0.000000 4.269353 5.368672 1.401863 1.250074 5.056336 5.262974 2.601215 3.894357 6.373775 1.515179 3.055368 4.526552 6.919070 7.369210 8.292142 8.673131 0.000000 5.143659 7.192274 9.977877 9.624912 4.271802 5.026799 6.617096 5.214596 2.828552 7.662481 7.086266 6.420444 2.456816 2.450372 1.414252 1.413308 9.087370 0.000000 2.540413 5.706577 2.609302 3.181779 4.003181 4.727310 2.148230 2.654876 5.036599 1.108015 3.324243 4.559759 5.381187 6.096446 6.658025 7.250714 2.138958 7.500746 0.000000 2.745001 5.597020 2.545460 3.217013 4.085407 4.733422 2.151985 2.762128 5.211077 1.107790 3.261521 4.499309 5.389776 6.458438 6.744203 7.623273 2.134837 7.753257 1.730184 0.000000 4.405983 2.529950 7.545530 6.278960 2.073778 1.024075 3.795081 3.336064 2.528110 5.298683 3.350721 2.091903 3.767818 2.562421 4.693718 3.802493 6.266532 4.716264 5.729516 5.685417 0.000000 4.572556 2.700573 4.135575 2.212020 3.930777 3.394823 2.154447 3.506119 5.358409 2.851840 1.092071 2.189232 6.325035 6.035589 7.674617 7.442325 2.750030 8.169055 3.688860 3.585572 4.248834 0.000000 2.377408 6.198039 7.128985 7.220003 2.712223 3.994337 4.256785 2.835055 2.177983 4.944848 5.147365 5.090756 1.090717 3.447928 2.180042 3.924781 6.443115 3.447369 4.902210 4.698083 4.287553 6.188564 0.000000 4.648130 4.283472 8.456778 7.418794 2.699209 2.586061 4.805457 3.949049 2.189684 6.167104 4.715140 3.749098 3.455022 1.095551 3.917870 2.174082 7.272572 3.439940 6.203060 6.670580 2.243194 5.663018 4.355033 0.000000 4.647444 8.022720 9.522315 9.625561 4.646298 5.749207 6.618282 5.138463 3.428930 7.356358 7.396891 7.060390 2.165882 3.918312 1.095075 3.436698 8.864347 2.179229 7.164119 7.153397 5.684931 8.476848 2.501159 5.012806 0.000000 6.132763 6.644013 10.555677 9.775319 4.636392 4.869325 6.982974 5.828546 3.437425 8.229457 7.098563 6.155391 3.929180 2.169359 3.438337 1.095094 9.485497 2.180828 8.117098 8.577339 4.342293 8.096429 5.019755 2.492639 4.346576 0.000000 6.143678 8.211610 11.013769 10.709511 5.366700 6.089822 7.703577 6.288644 3.923489 8.718220 8.178871 7.485536 3.447398 3.442444 2.181827 2.180306 10.154475 1.094940 8.515383 8.783829 5.716732 9.260192 4.351271 4.343375 2.514167 2.515974 0.000000 5.882783 7.185664 0.995851 2.388009 6.980127 7.231032 4.546697 5.740977 8.251116 3.252207 4.980839 6.446196 8.674263 9.280690 10.022114 10.552322 1.969238 10.893233 3.521790 3.479225 8.231528 4.492232 8.091786 9.203271 10.496682 11.377814 11.938661 0.000000 C12H10N2O4 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 0 236.13939999999985 AuxInfo=1/0/N:18,15,16,13,14,11,10,7,9,12,17,8,6,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,18.1/rA:28O1O1OO1NNC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s1s5s7;s5;s7;s7;s2s6s11;s9;s9;s13;s14;s3s4s10;s15s16;s10;s10;s6;s11;s13;s14;s15;s16;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8543617 0.2189386 0.1789621 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7196 LenP2D= 23869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.23D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -872.080448532640 -870.701150365602 1.379298167037 -871.759767357621 -1.058616992019 -872.536477756776 -0.776710399155 -872.529764896652 0.006712860124 -872.544793434654 -0.015028538002 -872.589748775569 -0.044955340915 -872.590320929184 -0.000572153615 -872.590558317315 -0.000237388131 -872.590599546548 -0.000041229233 -872.590605265965 -0.000005719417 -872.590669120260 -0.000063854296 -872.590669136479 -0.000000016219 -872.590669258164 -0.000000121685 -872.590669315102 -0.000000056938 -872.590669361370 -0.000000046267 -872.590669362606 -0.000000001236 -872.590669362935 -0.000000000329 -872.590669362961 -0.000000000025 -872.590669362980 -0.000000000019 -872.590669363 20 8.685966719186e+02 -4.490302500720e+03 1.523317652047e+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=206083737. 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= 1.00D-14 1.15D-09 XBig12= 5.41D+02 1.63D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.00D-14 1.15D-09 XBig12= 2.61D+02 2.56D+00. 84 vectors produced by pass 2 Test12= 1.00D-14 1.15D-09 XBig12= 1.18D+00 7.55D-02. 84 vectors produced by pass 3 Test12= 1.00D-14 1.15D-09 XBig12= 8.66D-04 2.75D-03. 73 vectors produced by pass 4 Test12= 1.00D-14 1.15D-09 XBig12= 1.79D-07 4.58D-05. 14 vectors produced by pass 5 Test12= 1.00D-14 1.15D-09 XBig12= 2.01D-11 4.68D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.15D-09 XBig12= 6.28D-15 9.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 425 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.264 -12.843 173.818 6.774 11.838 77.932 390.577 -35.292 440.048 18.025 35.415 132.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1649.400S Tue Dec 5 22:26:26 2017 -18.82515 -18.78650 -18.75624 -18.74675 -14.11362 -14.08937 -10.05959 -10.02976 -10.02279 -9.97982 -9.96477 -9.94359 -9.93867 -9.93505 -9.93090 -9.92796 -9.92765 -9.92706 -1.03445 -1.00186 -0.96173 -0.95435 -0.93489 -0.82024 -0.78430 -0.78146 -0.71855 -0.70043 -0.69742 -0.62932 -0.62508 -0.58466 -0.56579 -0.55781 -0.53874 -0.50626 -0.49088 -0.46320 -0.45344 -0.44696 -0.43922 -0.42789 -0.41950 -0.41552 -0.41091 -0.39672 -0.38039 -0.37535 -0.36978 -0.36755 -0.35788 -0.35185 -0.34639 -0.34005 -0.32921 -0.31052 -0.29322 -0.26031 -0.25593 -0.25143 -0.25050 -0.23033 -0.22146 -0.20118 -0.11418 -0.06838 -0.06171 -0.05999 -0.03373 0.02636 0.03335 0.04587 0.05930 0.07174 0.08522 0.09181 0.11419 0.11776 0.12266 0.12618 0.13712 0.13981 0.15283 0.15465 0.16130 0.17071 0.18017 0.19425 0.19585 0.20768 0.22036 0.22707 0.23594 0.23834 0.24590 0.25938 0.26590 0.27039 0.27670 0.29326 0.29925 0.30457 0.31008 0.32180 0.32661 0.33118 0.33769 0.35070 0.35544 0.36121 0.36334 0.37098 0.37563 0.38041 0.39147 0.40242 0.40766 0.41008 0.41717 0.43353 0.43689 0.44630 0.45399 0.46419 0.47133 0.48201 0.48957 0.50923 0.53712 0.54479 0.57066 0.58292 0.59326 0.59665 0.60186 0.61975 0.62672 0.63198 0.63831 0.65173 0.67986 0.69205 0.70489 0.71709 0.74666 0.76780 0.78210 0.79870 0.80105 0.82031 0.83821 0.86384 0.88035 0.89165 0.89192 0.90149 0.91141 0.92622 0.93439 0.95966 0.97686 0.99053 1.01317 1.02913 1.04473 1.05176 1.08454 1.11078 1.13080 1.15869 1.23254 1.26452 1.30774 1.32445 1.36764 1.40075 1.45478 1.47691 1.55640 1.66471 1.68764 1.73490 22.26284 22.32634 22.41414 22.49954 22.51611 22.53461 22.58384 22.60808 22.62634 22.65029 22.69927 22.74659 31.42193 31.47609 41.43871 41.51033 41.53764 41.57119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.262572 -0.267290 -0.410777 -0.238973 -0.187821 -0.360150 0.238616 0.105986 0.440208 -0.545023 -0.400637 0.182462 -0.335968 -0.407241 -0.214484 -0.201871 0.193801 -0.241075 0.301880 0.292176 0.351470 0.320526 0.288449 0.265355 0.235345 0.236001 0.237221 0.384386 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C C C C C C C -0.262572 -0.267290 -0.026390 -0.238973 -0.187821 -0.008680 0.238616 0.105986 0.440208 0.049033 -0.080111 0.182462 -0.047520 -0.141887 0.020861 0.034130 0.193801 -0.003854 0.00000 9.84621935e-01 -9.44081564e-01 -5.67150405e-02 2.34263512e+02 -1.28431588e+01 1.73817919e+02 6.77371485e+00 1.18383967e+01 7.79319300e+01 -7.8974 -4.8746 -0.0011 -0.0011 -0.0009 3.3532 10.4753 26.0075 49.0480 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 10.3022 25.9940 49.0471 61.3083 83.2638 104.3673 146.5734 171.8082 215.6598 236.9401 280.3198 303.0630 304.8611 346.7016 402.8503 406.8409 421.7419 476.2384 494.5105 512.1743 535.7996 538.3434 598.2535 613.9383 624.3048 634.7601 657.8016 691.8456 696.9469 723.6770 763.3301 800.6336 824.3573 840.5999 890.8668 905.8894 915.3465 968.7839 969.9399 974.3798 986.9713 995.8734 1025.9666 1047.6557 1072.7689 1089.7503 1169.7881 1177.0211 1194.3811 1202.6267 1225.7116 1240.7298 1256.5588 1305.7878 1315.8302 1329.5617 1382.8785 1392.5049 1413.0991 1434.1599 1452.4147 1480.0746 1553.3331 1588.5395 1593.9655 1607.0117 1660.0310 1670.9360 2999.3211 3033.7796 3134.1144 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