Gaussian 09 GINC-KIMIK2032 CBGUSER 000244292 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:5,6,7,14,15,12,13,10,11,8,9,4,3,1,2/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28O1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s1s3;s2s3;s8;s9s10;s10;s11;s12;s13s14;s5;s5;s5;s6;s6;s6;s7;s7;s7;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20053.inp" -scrdir="/scratch/" chk=000244292.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 000244292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 12 12 13 13 14 14 15 8 9 4 8 9 5 6 7 16 17 18 19 20 21 22 23 24 10 11 11 12 13 14 25 15 26 15 27 28 1.2035 1.2047 1.5192 1.4407 1.4442 1.531 1.5369 1.537 1.0985 1.0947 1.0985 1.1 1.0949 1.0948 1.0949 1.0949 1.1 1.5062 1.5026 1.4192 1.3782 1.3784 1.4151 1.0905 1.415 1.0904 1.3906 1.091 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 4 4 8 3 3 3 5 5 6 4 4 4 16 16 17 4 4 4 19 19 20 4 4 4 22 22 23 1 1 3 2 2 3 8 8 11 9 9 10 10 10 14 11 11 15 12 12 15 13 13 14 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 9 9 5 6 7 6 7 7 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 3 10 10 3 11 11 11 12 12 10 13 13 14 25 25 15 26 26 15 27 27 14 28 28 126.8807 121.7558 111.3636 110.2564 107.5866 107.5919 110.2416 110.2361 110.8582 112.2965 110.9362 112.2978 107.5512 105.9002 107.5528 111.6192 111.9247 110.9874 107.4636 107.0908 107.5133 111.9257 110.9854 111.6227 107.5144 107.4654 107.0851 126.2812 128.2062 105.5126 125.1432 129.0851 105.7716 108.8366 129.8681 121.2952 108.5155 130.1521 121.3324 117.6066 121.4226 120.9708 117.5922 121.4407 120.9671 121.0925 118.921 119.9865 121.081 118.9288 119.9901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 8 8 8 9 9 9 4 4 9 9 4 4 8 8 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 1 1 3 3 2 2 3 3 8 8 12 12 8 8 11 11 9 9 10 10 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 4 4 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 6 7 5 6 7 1 10 1 10 2 11 2 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 11 12 11 12 10 13 10 13 9 13 9 13 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 -0.0503 120.2044 -120.3014 179.9492 -59.7961 59.6981 -0.0409 179.9768 179.9596 -0.0227 0.0317 -179.9758 -179.9687 0.0238 59.6242 -179.9882 -59.5975 -59.019 61.3687 -178.2407 178.2704 -61.342 59.0487 61.5032 -58.9937 -179.1156 -178.2328 61.2703 -58.8515 -55.8878 -176.3847 63.4934 58.9925 179.115 -61.5099 -61.2715 58.851 178.2261 176.3803 -63.4972 55.8779 -179.9694 0.0338 0.0125 -179.9844 179.9769 -0.0238 -0.0152 179.9841 0.0017 -179.9977 179.9989 -0.0005 179.9953 -0.0041 -0.0013 179.9993 -179.9976 0.0042 0.0017 -179.9965 0.0018 -179.9984 -179.9988 0.001 -0.0011 179.9994 179.9971 -0.0024 -0.0006 179.9989 179.9996 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 168 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= 6786 NPrTT= 34807 LenC2= 6343 LenP2D= 21660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.31D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00287 0.00351 0.00433 0.00816 0.00962 0.01309 0.01487 0.01628 0.01727 0.01988 0.02052 0.02063 0.02131 0.02189 0.02213 0.02287 0.05056 0.05294 0.05332 0.05465 0.05487 0.05708 0.05764 0.05891 0.06773 0.13790 0.15428 0.15749 0.15950 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16032 0.16062 0.16202 0.18191 0.22000 0.22482 0.24251 0.24509 0.24932 0.25000 0.25197 0.28263 0.28877 0.29039 0.30570 0.31255 0.33187 0.33471 0.33661 0.33794 0.34017 0.34135 0.34215 0.34251 0.34259 0.34261 0.34702 0.34711 0.34735 0.34757 0.36568 0.37426 0.39187 0.40865 0.42556 0.45603 0.47793 0.48742 0.49339 0.79125 1.02795 RFO step: Lambda=-9.83472862D-08. 1 2 0.00060750 0.00000032 0.00000016 0.00000010 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 A47 A48 A49 A50 A51 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 D67 D68 D69 D70 D71 D72 D73 2.37265 2.37767 2.87063 2.71837 2.71540 2.92533 2.93555 2.93555 2.08133 2.08895 2.08133 2.08124 2.08779 2.08775 2.08779 2.08775 2.08123 2.83379 2.82502 2.66391 2.65099 2.65165 2.68219 2.06822 2.68167 2.06812 2.68137 2.06992 2.06985 2.23795 2.12210 1.92313 1.95066 1.88732 1.88733 1.90126 1.90122 1.93642 1.96192 1.86770 1.96189 1.89418 1.88205 1.89417 1.94597 1.92887 1.90394 1.90417 1.89239 1.88722 1.92886 1.90392 1.94599 1.88722 1.90417 1.89239 2.22735 2.20287 1.85297 2.20079 2.21985 1.86255 1.89732 2.26374 2.12212 1.88881 2.27115 2.12322 2.04882 2.10817 2.12619 2.04848 2.10920 2.12551 2.11210 2.08848 2.08261 2.11162 2.08875 2.08282 -0.00009 2.09249 -2.09263 3.14147 -1.04914 1.04893 -0.00006 -3.14101 3.14157 0.00061 0.00074 3.14090 -3.14089 -0.00072 1.06377 -3.14155 -1.06370 -1.02061 1.05726 3.13511 -3.13506 -1.05719 1.02066 1.05175 -1.06928 3.14125 -3.10808 1.05407 -1.01859 -1.01529 -3.13632 1.07421 1.06932 -3.14121 -1.05172 -1.05401 1.01864 3.10814 3.13636 -1.07418 1.01532 -3.14122 0.00028 -0.00026 3.14125 3.14069 -0.00095 0.00055 -3.14109 -0.00018 3.14146 3.14150 -0.00005 -3.14148 0.00008 0.00001 3.14157 -3.14148 0.00005 0.00006 3.14159 0.00002 3.14158 -3.14154 0.00002 -0.00003 3.14156 -3.14156 0.00003 -0.00001 3.14159 -3.14157 0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 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 0.00001 -0.00003 0.00000 -0.00003 -0.00003 0.00003 -0.00003 0.00003 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 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 0.00024 -0.00005 0.00004 0.00007 -0.00013 -0.00013 -0.00006 0.00003 -0.00006 -0.00006 -0.00006 -0.00003 -0.00006 -0.00003 -0.00006 -0.00004 -0.00004 -0.00001 -0.00004 -0.00003 0.00002 -0.00005 0.00002 -0.00005 -0.00010 -0.00001 -0.00001 0.00015 -0.00016 0.00001 -0.00010 -0.00010 -0.00009 0.00005 0.00005 0.00019 -0.00009 0.00026 -0.00009 -0.00008 0.00007 -0.00007 0.00004 -0.00004 0.00004 0.00007 -0.00008 -0.00003 -0.00004 0.00005 0.00004 -0.00003 0.00007 -0.00009 -0.00002 0.00003 -0.00002 -0.00008 0.00010 -0.00001 0.00003 -0.00005 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00012 -0.00009 -0.00002 0.00011 -0.00010 0.00001 -0.00012 0.00011 0.00001 -0.00012 0.00010 -0.00010 -0.00017 -0.00004 0.00006 -0.00001 0.00011 0.00007 -0.00044 -0.00007 -0.00059 -0.00072 0.00057 -0.00059 0.00070 -0.00004 -0.00002 0.00001 0.00012 0.00014 0.00017 -0.00018 -0.00016 -0.00013 0.00024 0.00015 0.00019 0.00008 0.00000 0.00003 0.00030 0.00022 0.00025 -0.00015 -0.00018 -0.00023 0.00000 -0.00003 -0.00008 -0.00022 -0.00025 -0.00030 -0.00027 -0.00019 0.00023 0.00032 0.00077 0.00084 -0.00055 -0.00048 0.00019 0.00013 0.00011 0.00005 -0.00011 -0.00007 -0.00002 0.00002 -0.00013 -0.00007 -0.00006 0.00001 -0.00002 0.00001 -0.00006 -0.00003 0.00002 0.00004 -0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00003 -0.00024 0.00011 -0.00003 -0.00008 0.00018 0.00018 0.00007 0.00000 0.00008 0.00008 0.00009 0.00006 0.00009 0.00005 0.00008 0.00006 0.00005 -0.00005 0.00006 0.00005 -0.00002 0.00007 -0.00002 0.00006 0.00015 0.00002 0.00002 -0.00012 0.00018 -0.00006 0.00015 0.00015 0.00015 -0.00011 -0.00012 -0.00022 0.00012 -0.00035 0.00012 0.00009 -0.00005 0.00009 -0.00004 0.00000 -0.00009 -0.00005 0.00014 0.00005 0.00000 -0.00009 -0.00003 0.00005 -0.00005 0.00013 0.00004 -0.00006 0.00002 0.00010 -0.00014 0.00003 -0.00002 0.00004 -0.00002 0.00002 -0.00005 0.00003 0.00003 -0.00013 0.00010 0.00001 -0.00012 0.00011 -0.00002 0.00012 -0.00010 -0.00002 0.00012 -0.00009 -0.00012 -0.00007 -0.00016 -0.00008 -0.00003 -0.00013 0.00031 -0.00042 0.00028 -0.00045 -0.00021 0.00041 -0.00018 0.00043 0.00008 0.00002 -0.00003 -0.00013 -0.00018 -0.00023 0.00028 0.00023 0.00017 -0.00037 -0.00028 -0.00028 -0.00017 -0.00008 -0.00008 -0.00052 -0.00043 -0.00043 0.00030 0.00030 0.00038 0.00009 0.00009 0.00018 0.00044 0.00044 0.00053 -0.00043 -0.00043 0.00029 0.00028 0.00038 0.00036 -0.00024 -0.00026 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00007 0.00001 0.00000 0.00004 0.00005 0.00002 0.00003 0.00002 0.00001 0.00003 0.00003 0.00003 0.00003 0.00001 0.00002 0.00001 -0.00007 0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 0.00006 0.00000 0.00000 0.00002 0.00002 -0.00005 0.00005 0.00004 0.00006 -0.00006 -0.00006 -0.00002 0.00003 -0.00009 0.00003 0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00005 0.00002 0.00005 0.00002 -0.00004 -0.00004 0.00000 0.00002 0.00002 0.00005 0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00022 -0.00024 -0.00021 -0.00003 -0.00004 -0.00001 0.00038 -0.00086 0.00021 -0.00103 -0.00093 0.00098 -0.00077 0.00114 0.00004 0.00001 -0.00002 -0.00001 -0.00003 -0.00007 0.00010 0.00007 0.00004 -0.00013 -0.00013 -0.00010 -0.00008 -0.00008 -0.00005 -0.00021 -0.00021 -0.00018 0.00015 0.00012 0.00015 0.00009 0.00006 0.00010 0.00022 0.00020 0.00023 -0.00070 -0.00062 0.00052 0.00060 0.00115 0.00120 -0.00079 -0.00074 0.00017 0.00012 0.00009 0.00005 -0.00009 -0.00007 0.00000 0.00002 -0.00012 -0.00005 -0.00007 0.00000 -0.00003 0.00000 -0.00005 -0.00002 0.00004 0.00004 -0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00002 2.37267 2.37770 2.87063 2.71843 2.71541 2.92532 2.93559 2.93559 2.08135 2.08897 2.08135 2.08125 2.08782 2.08778 2.08782 2.08778 2.08125 2.83381 2.82503 2.66384 2.65102 2.65167 2.68219 2.06824 2.68167 2.06814 2.68143 2.06992 2.06986 2.23797 2.12212 1.92309 1.95071 1.88737 1.88739 1.90120 1.90116 1.93640 1.96194 1.86761 1.96192 1.89419 1.88207 1.89418 1.94598 1.92884 1.90389 1.90419 1.89244 1.88724 1.92883 1.90388 1.94599 1.88724 1.90419 1.89244 2.22737 2.20284 1.85297 2.20081 2.21980 1.86257 1.89733 2.26373 2.12213 1.88882 2.27112 2.12325 2.04882 2.10817 2.12620 2.04847 2.10919 2.12552 2.11209 2.08848 2.08262 2.11161 2.08875 2.08282 -0.00030 2.09226 -2.09283 3.14144 -1.04918 1.04891 0.00032 3.14131 -3.14141 -0.00042 -0.00020 -3.14130 3.14153 0.00042 1.06380 -3.14154 -1.06372 -1.02061 1.05723 3.13504 -3.13496 -1.05712 1.02070 1.05163 -1.06940 3.14115 -3.10816 1.05399 -1.01864 -1.01550 -3.13653 1.07403 1.06947 -3.14109 -1.05156 -1.05391 1.01870 3.10824 3.13658 -1.07398 1.01555 3.14127 -0.00033 0.00026 -3.14134 -3.14134 0.00025 -0.00024 3.14135 -0.00001 3.14158 3.14159 0.00000 -3.14157 0.00001 0.00001 3.14159 3.14159 0.00000 -0.00001 -3.14159 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000010 0.002517 0.000607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.733208e-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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 12 12 13 13 14 14 15 8 9 4 8 9 5 6 7 16 17 18 19 20 21 22 23 24 10 11 11 12 13 14 25 15 26 15 27 28 1.2556 1.2582 1.5191 1.4385 1.4369 1.548 1.5534 1.5534 1.1014 1.1054 1.1014 1.1013 1.1048 1.1048 1.1048 1.1048 1.1013 1.4996 1.4949 1.4097 1.4028 1.4032 1.4194 1.0945 1.4191 1.0944 1.4189 1.0954 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 4 4 8 3 3 3 5 5 6 4 4 4 16 16 17 4 4 4 19 19 20 4 4 4 22 22 23 1 1 3 2 2 3 8 8 11 9 9 10 10 10 14 11 11 15 12 12 15 13 13 14 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 9 9 5 6 7 6 7 7 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 3 10 10 3 11 11 11 12 12 10 13 13 14 25 25 15 26 26 15 27 27 14 28 28 128.2251 121.5874 110.1875 111.7648 108.1357 108.1362 108.9343 108.9321 110.9486 112.4095 107.0114 112.4081 108.5283 107.8337 108.528 111.4961 110.5162 109.0876 109.1009 108.4257 108.1298 110.5158 109.0867 111.4971 108.1297 109.1009 108.426 127.6179 126.215 106.1671 126.0959 127.1878 106.7163 108.7084 129.7029 121.5888 108.2207 130.1276 121.6517 117.3889 120.7894 121.8217 117.3694 120.8481 121.7825 121.0145 119.6609 119.3246 120.9868 119.6767 119.3366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 8 9 9 9 4 4 9 9 4 4 8 8 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 1 1 3 3 2 2 3 3 8 8 12 12 8 8 11 11 9 9 10 10 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 4 4 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 6 7 5 6 7 1 10 1 10 2 11 2 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 11 12 11 12 10 13 10 13 9 13 9 13 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 -0.005 119.891 -119.8987 179.9929 -60.1111 60.0992 -0.0035 180.0332 -180.0016 0.0351 0.0423 -180.0396 180.0405 -0.0413 60.9493 -179.9976 -60.9455 -58.4766 60.5766 179.6286 -179.6255 -60.5724 58.4796 60.2611 -61.265 179.9802 -178.08 60.3939 -58.3609 -58.1716 -179.6977 61.5475 61.2678 -179.9783 -60.2589 -60.3902 58.3638 178.0832 179.7002 -61.5459 58.1736 180.0213 0.0161 -0.0146 -180.0198 -180.0516 -0.0544 0.0314 180.0286 -0.0103 179.9922 179.9944 -0.0031 -179.9935 0.0044 0.0007 179.9986 180.0066 0.0031 0.0035 -180.0 0.001 179.9992 -179.9969 0.0013 -0.0018 -180.002 180.0018 0.0016 -0.0005 -180.0003 -179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:5,6,7,14,15,12,13,10,11,8,9,4,3,1,2/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28O1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s1s3;s2s3;s8;s9s10;s10;s11;s12;s13s14;s5;s5;s5;s6;s6;s6;s7;s7;s7;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.646117 0.000000 2.361406 2.353770 0.000000 3.074402 2.953207 1.519174 0.000000 2.708134 4.437519 2.502479 1.531006 0.000000 4.135162 3.052273 2.465980 1.536947 2.516827 0.000000 4.136841 3.051167 2.466070 1.536956 2.516750 2.531128 0.000000 1.203535 3.535985 1.440705 2.647753 2.927681 3.644946 3.645711 0.000000 3.540797 1.204718 1.444241 2.589050 3.871848 3.061375 3.060621 2.382732 0.000000 2.441229 3.544309 2.346291 3.834303 4.396152 4.633805 4.633877 1.506222 2.372044 0.000000 3.546418 2.447829 2.350200 3.811796 4.812544 4.376275 4.375642 2.379777 1.502630 1.419239 0.000000 3.136093 4.810946 3.699184 5.152829 5.527349 5.951725 5.951825 2.613374 3.687503 1.378246 2.438431 0.000000 4.809660 3.153189 3.704145 5.119038 6.185065 5.546052 5.545040 3.694802 2.613200 2.438973 1.378359 2.851916 0.000000 4.520808 5.197403 4.678755 6.191796 6.770425 6.866604 6.866253 3.847763 4.253056 2.389464 2.771515 1.415071 2.442920 0.000000 5.188698 4.536055 4.680740 6.178178 7.042431 6.699003 6.698194 4.258209 3.845577 2.772076 2.389317 2.443119 1.415001 1.390650 0.000000 2.411394 4.859488 2.778263 2.197017 1.098512 2.784182 3.491438 2.851371 4.163314 4.308556 4.904694 5.312053 6.265233 6.603240 6.998899 0.000000 3.758466 5.109182 3.461881 2.177208 1.094739 2.780952 2.780635 4.019524 4.733860 5.476914 5.807806 6.621927 7.165946 7.857281 8.086741 1.769316 0.000000 2.412917 4.858871 2.778060 2.197011 1.098484 3.491470 2.784321 2.851627 4.162697 4.308191 4.903965 5.311678 6.264274 6.602551 6.997971 1.753447 1.769312 0.000000 4.793494 2.377084 2.737827 2.194968 3.486522 1.099967 2.767407 4.064080 2.774652 4.753404 4.165759 6.091321 5.154670 6.810710 6.422630 3.810044 3.785815 4.357072 0.000000 3.978569 3.555695 2.719655 2.194959 2.796512 1.094948 3.495946 3.585136 3.359778 4.528951 4.426086 5.737943 5.574186 6.671981 6.604001 2.615979 3.166914 3.805187 1.769668 0.000000 4.903007 3.947133 3.435905 2.183179 2.763125 1.094848 2.815919 4.576428 4.087896 5.672309 5.446438 6.985122 6.613843 7.941317 7.784820 3.114470 2.577238 3.790005 1.765354 1.766100 0.000000 3.981580 3.553996 2.719767 2.194973 2.796435 3.495940 1.094938 3.586460 3.358538 4.529041 4.424953 5.738089 5.572391 6.671316 6.602532 3.805275 3.166492 2.616138 3.771805 4.354863 3.833996 0.000000 4.904460 3.946280 3.435971 2.183174 2.762999 2.815929 1.094861 4.577051 4.087326 5.672367 5.445920 6.985205 6.612976 7.941002 7.784106 3.789800 2.576817 3.114698 3.145081 3.833987 2.659179 1.766114 0.000000 4.795079 2.375773 2.738046 2.195023 3.486496 2.767389 1.099972 4.064919 2.773970 4.753645 4.165261 6.091595 5.153742 6.810534 6.421956 4.357106 3.785558 3.810184 2.547702 3.771840 3.144968 1.769683 1.765304 0.000000 3.010529 5.701475 4.240855 5.568325 5.650708 6.444409 6.444875 2.921025 4.527384 2.157776 3.434795 1.090528 3.942443 2.186303 3.432113 5.321780 6.731365 5.321698 6.741965 6.160722 7.419661 6.161541 7.420069 6.742583 0.000000 5.703460 3.034266 4.248377 5.512938 6.747129 5.770415 5.769053 4.535452 2.924226 3.435241 2.157998 3.942363 1.090448 3.431860 2.186133 6.913345 7.651592 6.912267 5.183027 5.889316 6.792615 5.886950 6.791436 5.181654 5.032888 0.000000 5.273333 6.284375 5.707710 7.208823 7.684345 7.900677 7.900382 4.760167 5.342197 3.376302 3.862465 2.164679 3.429508 1.090975 2.154223 7.455658 8.778035 7.454990 7.876805 7.653783 8.970518 7.653218 8.970245 7.876688 2.503937 4.330866 0.000000 6.275184 5.292205 5.710561 7.187890 8.108757 7.639581 7.638578 5.347420 4.759265 3.862991 3.376244 3.429664 2.164673 2.154234 1.090942 8.073927 9.142236 8.072884 7.271877 7.547798 8.722272 7.545990 8.721371 7.270989 4.331067 2.503878 2.481223 0.000000 1.2413186 0.4502007 0.3566705 -9.95905 -9.93396 -9.93362 -9.93090 -9.93068 -9.92990 -9.92952 -9.87880 -9.87879 -9.87667 -1.00740 -0.99742 -0.87744 -0.81174 -0.75196 -0.71007 -0.69979 -0.62444 -0.62310 -0.60598 -0.60234 -0.55145 -0.53716 -0.50150 -0.46818 -0.44105 -0.43467 -0.43280 -0.41214 -0.40840 -0.39221 -0.39084 -0.38864 -0.37751 -0.37106 -0.34860 -0.34539 -0.34078 -0.33559 -0.33301 -0.33021 -0.31425 -0.30220 -0.29830 -0.25694 -0.25548 -0.23907 -0.23183 -0.21782 -0.11103 -0.07168 -0.01330 0.02591 0.08467 0.08855 0.09956 0.10685 0.10853 0.11704 0.12202 0.12456 0.13030 0.13389 0.14619 0.15278 0.16194 0.16810 0.17816 0.18337 0.18948 0.19680 0.21235 0.21536 0.21906 0.22510 0.23987 0.24013 0.24794 0.25579 0.27562 0.27627 0.28538 0.28770 0.29468 0.29750 0.30191 0.31574 0.32328 0.32856 0.33113 0.34827 0.35004 0.35432 0.36756 0.38009 0.38344 0.38529 0.39578 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0.26735 0.50946 0.22608 0.51325 0.21757 0.51344 0.21681 0.51666 0.24371 0.51669 0.24351 1.8919 -0.1174 0.0016 1.8955 -70.1981 -97.0947 -88.9061 -0.2662 -0.0036 0.0096 15.2016 -11.6951 -3.5065 -0.2662 -0.0036 0.0096 61.2541 -6.6528 -0.6589 36.2243 -0.9196 -0.1899 -0.3143 0.1777 -0.2299 -0.0400 -2687.4935 -1029.5585 -266.1152 6.6787 0.6228 2.5851 0.4595 0.6947 0.3951 -616.2972 -585.1231 -204.1268 0.0265 0.2756 -0.5614 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 0 190.13389999999993 AuxInfo=1/0/N:5,6,7,14,15,12,13,10,11,8,9,4,3,1,2/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28O1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s1s3;s2s3;s8;s9s10;s10;s11;s12;s13s14;s5;s5;s5;s6;s6;s6;s7;s7;s7;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.745502 0.000000 2.418794 2.403773 0.000000 3.151088 2.986779 1.519073 0.000000 2.826497 4.499217 2.539258 1.548016 0.000000 4.222468 3.090870 2.487922 1.553426 2.523901 0.000000 4.222605 3.091296 2.487931 1.553426 2.523867 2.559649 0.000000 1.255555 3.571450 1.438497 2.661021 2.998963 3.672428 3.672489 0.000000 3.575547 1.258211 1.436926 2.580510 3.896515 3.077038 3.076944 2.358104 0.000000 2.459660 3.570928 2.349313 3.841027 4.458812 4.655370 4.655860 1.499577 2.353697 0.000000 3.573389 2.468141 2.352726 3.810420 4.857842 4.391772 4.392311 2.364744 1.494934 1.409680 0.000000 3.138227 4.857786 3.724937 5.183064 5.612658 5.996097 5.996797 2.627620 3.695986 1.402845 2.454983 0.000000 4.856042 3.160566 3.729441 5.136611 6.252829 5.574777 5.575589 3.706535 2.628240 2.456038 1.403191 2.880848 0.000000 4.530396 5.235148 4.706910 6.221193 6.854922 6.909700 6.910608 3.861324 4.267900 2.411325 2.794836 1.419352 2.469908 0.000000 5.223955 4.550306 4.708818 6.202317 7.122705 6.733831 6.734789 4.275180 3.858805 2.795962 2.411135 2.470485 1.419078 1.418922 0.000000 2.556203 4.940064 2.835275 2.215710 1.101392 2.782422 3.506910 2.957805 4.209587 4.408688 4.981733 5.435522 6.367149 6.726008 7.117345 0.000000 3.908164 5.097178 3.466692 2.149323 1.105424 2.719059 2.718981 4.090475 4.710308 5.529750 5.818631 6.711453 7.193100 7.935110 8.140414 1.791314 0.000000 2.556316 4.940197 2.835226 2.215694 1.101394 3.506927 2.782383 2.957796 4.209478 4.408977 4.981991 5.435989 6.367569 6.726581 7.117898 1.780211 1.791313 0.000000 4.866477 2.400844 2.751470 2.209058 3.498798 1.101345 2.810491 4.072460 2.785950 4.754379 4.164990 6.114224 5.161347 6.831398 6.432548 3.813639 3.723110 4.381055 0.000000 4.037579 3.636571 2.746498 2.199256 2.772295 1.104812 3.522463 3.608910 3.402850 4.563106 4.469404 5.790717 5.639289 6.733458 6.669975 2.574605 3.095368 3.795928 1.797194 0.000000 4.986049 3.976761 3.448016 2.180857 2.733525 1.104790 2.802296 4.601476 4.099622 5.693779 5.461293 7.031555 6.643817 7.987901 7.822831 3.081769 2.461676 3.756346 1.789607 1.789075 0.000000 4.037823 3.637223 2.746527 2.199252 2.772217 3.522460 1.104812 3.609026 3.402735 4.563982 4.470339 5.791976 5.640695 6.735076 6.671660 3.795877 3.095218 2.574507 3.827020 4.370571 3.811206 0.000000 4.986169 3.977081 3.448015 2.180846 2.733492 2.802269 1.104790 4.601524 4.099540 5.694183 5.461725 7.032159 6.644500 7.988694 7.823661 3.756301 2.461587 3.081773 3.157619 3.811193 2.591070 1.789075 0.000000 4.866590 2.401410 2.751475 2.209067 3.498777 2.810520 1.101341 4.072508 2.785842 4.754857 4.165560 6.114911 5.162233 6.832321 6.433559 4.381064 3.723062 3.813587 2.612071 3.827037 3.157681 1.797192 1.789607 0.000000 2.981568 5.746711 4.255182 5.589590 5.726552 6.479864 6.480507 2.928814 4.527148 2.176616 3.447026 1.094457 3.975225 2.202400 3.470574 5.436284 6.829545 5.436752 6.757341 6.195427 7.456976 6.196591 7.457544 6.757955 0.000000 5.749525 3.013037 4.262336 5.513869 6.794362 5.780414 5.781203 4.539303 2.934895 3.448174 2.177503 3.975173 1.094402 3.469807 2.201695 6.993261 7.644055 6.993642 5.172793 5.944808 6.802910 5.946157 6.803579 5.173686 5.069492 0.000000 5.288475 6.324510 5.744427 7.248349 7.783108 7.952096 7.953083 4.787093 5.361915 3.409372 3.890055 2.180157 3.453997 1.095352 2.176124 7.594555 8.877519 7.595198 7.902832 7.722173 9.026800 7.723934 9.027680 7.903830 2.538582 4.367188 0.000000 6.312573 5.313075 5.747076 7.219777 8.194433 7.682453 7.683505 5.369297 4.786475 3.891143 3.409372 3.454544 2.180054 2.176227 1.095320 8.196959 9.198080 8.197566 7.291228 7.624703 8.769125 7.626549 8.770053 7.292347 4.368003 2.537883 2.492018 0.000000 1.2151042 0.4438014 0.3509686 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6327 LenP2D= 21556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.66D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.066260566406 -668.941396561902 0.124864004504 -669.321139967900 -0.379743405998 -669.384809376586 -0.063669408686 -669.424531744785 -0.039722368199 -669.432040286703 -0.007508541918 -669.432469218149 -0.000428931446 -669.432474622496 -0.000005404347 -669.432488794552 -0.000014172056 -669.432530566101 -0.000041771549 -669.432530692287 -0.000000126186 -669.432530745887 -0.000000053601 -669.432530847169 -0.000000101282 -669.432530867214 -0.000000020045 -669.432530867730 -0.000000000516 -669.432530867768 -0.000000000038 -669.432530867767 0.000000000001 -669.432530867783 -0.000000000016 -669.432530868 18 6.668261613888e+02 -3.532927772990e+03 1.210356865835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.44311422e-01 -4.61870333e-02 6.41348511e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014805175 0.075361755 -0.000101488 -0.023427408 -0.074166535 0.000068109 0.001379882 -0.000921167 0.000026083 0.006434784 -0.001143816 -0.000011552 0.000276824 0.010838921 -0.000037853 -0.000107130 -0.008292417 -0.004648678 -0.000111927 -0.008307649 0.004645469 0.020454103 -0.072840657 0.000075425 0.023109092 0.074746833 -0.000074091 -0.016992129 -0.013208985 0.000031407 -0.016586240 0.013458491 -0.000009234 0.010270416 0.011149150 -0.000017758 0.010105949 -0.011554043 0.000004751 0.005241348 0.016106104 -0.000020713 0.004594064 -0.016430220 0.000017372 -0.000249720 -0.000057443 -0.002649225 -0.006814454 -0.005769718 0.000014511 -0.000230727 -0.000042524 0.002677077 0.000831895 -0.001333074 0.001298400 0.002484524 0.005338471 -0.004163552 -0.006952174 0.001586150 0.001786333 0.002493165 0.005342688 0.004163663 -0.006946330 0.001597427 -0.001779219 0.000830082 -0.001321481 -0.001296108 -0.000702113 0.002889011 -0.000002559 -0.000698349 -0.002895780 0.000004768 0.003075647 0.000723748 -0.000002029 0.003042102 -0.000853242 0.000000690 0.075361755 0.017745654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -669.443903366205 -669.443968555269 -0.000065189064 -669.443968021342 0.000000533927 -669.444038050940 -0.000070029599 -669.444036793374 0.000001257567 -669.444038449778 -0.000001656405 -669.444038423283 0.000000026495 -669.444038474937 -0.000000051654 -669.444038475441 -0.000000000504 -669.444038475601 -0.000000000160 -669.444038475575 0.000000000026 -669.444038475595 -0.000000000020 -669.444038476 12 6.661373374491e+02 -3.514841910525e+03 1.201713227713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.767816 -18.766255 -14.055233 -10.026964 -10.025341 -9.964124 -9.938653 -9.938338 -9.936158 -9.935931 -9.935421 -9.935141 -9.884088 -9.884076 -9.883001 -0.982364 -0.967056 -0.880769 -0.808975 -0.752066 -0.707536 -0.701041 -0.623776 -0.622215 -0.609571 -0.603589 -0.553258 -0.539845 -0.500131 -0.467837 -0.439935 -0.434761 -0.429383 -0.411532 -0.409934 -0.389448 -0.388499 -0.386684 -0.373569 -0.359992 -0.346513 -0.345814 -0.340413 -0.333931 -0.333009 -0.331300 -0.318103 -0.303099 -0.298351 -0.255605 -0.254184 -0.236086 -0.235800 -0.218800 -0.120735 -0.077202 -0.021043 0.014582 0.080360 0.081726 0.096332 0.100378 0.104052 0.114644 0.116757 0.122637 0.125657 0.130976 0.137826 0.149968 0.158629 0.160548 0.174013 0.178799 0.180158 0.191852 0.204896 0.208781 0.213564 0.219641 0.232119 0.239782 0.246155 0.252568 0.271637 0.275331 0.282447 0.288565 0.291523 0.292691 0.295464 0.314783 0.318471 0.320290 0.326314 0.340869 0.345957 0.348050 0.360211 0.374889 0.378582 0.387904 0.388467 0.392020 0.393928 0.416927 0.421484 0.432659 0.442358 0.456377 0.470544 0.479769 0.486730 0.515977 0.523531 0.526960 0.568202 0.570732 0.595360 0.600114 0.611301 0.652851 0.668739 0.681673 0.686647 0.751155 0.760554 0.781707 0.788604 0.798798 0.849689 0.868000 0.889403 0.904544 0.917219 0.955576 0.970279 0.977020 0.982965 1.002289 1.005623 1.048900 1.083744 1.092160 1.107026 1.150886 1.151641 1.155935 1.166343 1.173517 1.188789 1.192545 1.201068 1.247277 1.262678 1.282343 1.349699 1.439517 1.487459 1.681691 1.729245 22.253787 22.469384 22.515186 22.558425 22.564595 22.581100 22.634583 22.641685 22.649771 22.670093 22.674063 22.775623 31.508849 41.537254 41.561334 29.116747 29.116701 22.045426 15.955765 15.955526 15.962570 15.950511 15.950579 15.954825 15.954885 15.956225 15.956293 15.955454 15.956299 15.955734 2.412890 2.659955 2.121627 1.538185 1.442432 1.667577 1.665516 1.512503 1.337518 1.773610 1.521119 1.640395 1.491797 1.316491 1.535760 1.271285 1.642709 1.181544 1.276357 1.446164 1.039105 1.530838 1.797524 2.038722 1.385846 1.492491 1.270732 1.432693 1.172734 1.184018 1.444547 1.083648 1.284253 1.311904 1.586509 1.252700 2.323899 1.806388 2.431145 1.927882 1.543552 1.721405 2.184170 1.272086 1.813737 1.541348 1.888185 1.385346 1.128292 1.231110 1.141262 1.307290 1.250059 1.611142 1.376479 1.126794 1.444332 0.820780 1.468442 1.281807 1.345991 1.256470 1.334166 1.610979 1.833817 1.704117 1.315503 1.504145 1.555889 1.619633 1.333671 1.332215 1.289494 1.672141 1.688273 1.166061 1.593135 2.315648 1.922113 1.313097 1.803584 1.630845 1.597381 1.877182 1.860561 1.768541 1.100736 2.435284 1.362171 2.253009 2.716773 1.814090 2.268622 2.130717 2.167192 1.484238 2.242670 2.164317 1.739066 2.779876 2.713321 1.691435 2.073383 2.376261 2.248500 2.928530 2.678242 2.439549 1.927004 2.753183 2.543646 2.374563 2.689246 2.396296 2.560401 2.909544 2.653125 2.803959 2.918040 2.909708 2.894791 3.166028 2.906290 2.985006 2.965923 2.830796 2.914805 2.847703 2.629484 2.735416 2.890269 2.848665 2.605941 2.701960 2.629443 2.864739 2.952347 2.884897 2.780313 2.571218 2.821952 2.998214 2.878603 4.090653 5.171289 5.229383 57.409956 57.407366 57.416668 57.404590 57.409266 57.400234 57.398435 57.372140 57.397533 57.398302 57.392530 57.386915 80.072625 105.843298 105.842273 6.661373374491D+02 PT1443.900S 2018-01-24T18:42:50.000+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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.163784 -0.169670 -0.318689 0.335037 -0.719007 -0.725262 -0.725368 0.069622 0.113312 0.157621 0.194428 -0.364943 -0.372080 -0.214044 -0.217094 0.236545 0.215820 0.236410 0.264389 0.222965 0.219008 0.222941 0.219021 0.264460 0.269180 0.269751 0.239628 0.239801 0.00000 -9.96412 -9.93865 -9.93834 -9.93616 -9.93593 -9.93542 -9.93514 -9.88409 -9.88408 -9.88300 -0.98236 -0.96706 -0.88077 -0.80898 -0.75207 -0.70754 -0.70104 -0.62378 -0.62221 -0.60957 -0.60359 -0.55326 -0.53985 -0.50013 -0.46784 -0.43994 -0.43476 -0.42938 -0.41153 -0.40993 -0.38945 -0.38850 -0.38668 -0.37357 -0.35999 -0.34651 -0.34581 -0.34041 -0.33393 -0.33301 -0.33130 -0.31810 -0.30310 -0.29835 -0.25560 -0.25418 -0.23609 -0.23580 -0.21880 -0.12074 -0.07720 -0.02104 0.01458 0.08036 0.08173 0.09633 0.10038 0.10405 0.11464 0.11676 0.12264 0.12566 0.13098 0.13783 0.14997 0.15863 0.16055 0.17401 0.17880 0.18016 0.19185 0.20490 0.20878 0.21356 0.21964 0.23212 0.23978 0.24616 0.25257 0.27164 0.27533 0.28245 0.28857 0.29152 0.29269 0.29546 0.31478 0.31847 0.32029 0.32631 0.34087 0.34596 0.34805 0.36021 0.37489 0.37858 0.38790 0.38847 0.39202 0.39393 0.41693 0.42148 0.43266 0.44236 0.45638 0.47054 0.47977 0.48673 0.51598 0.52353 0.52696 0.56820 0.57073 0.59536 0.60011 0.61130 0.65285 0.66874 0.68167 0.68665 0.75115 0.76055 0.78171 0.78860 0.79880 0.84969 0.86800 0.88940 0.90454 0.91722 0.95558 0.97028 0.97702 0.98297 1.00229 1.00562 1.04890 1.08374 1.09216 1.10703 1.15089 1.15164 1.15593 1.16634 1.17352 1.18879 1.19254 1.20107 1.24728 1.26268 1.28234 1.34970 1.43952 1.48746 1.68169 1.72925 22.25379 22.46938 22.51519 22.55843 22.56460 22.58110 22.63458 22.64169 22.64977 22.67009 22.67406 22.77562 31.50885 41.53725 41.56133 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76782 -18.76625 -14.05523 -10.02696 -10.02534 -9.96412 -9.93865 -9.93834 -9.93616 -9.93593 -9.93542 -9.93514 -9.88409 -9.88408 -9.88300 -0.98236 -0.96706 -0.88077 -0.80898 -0.75207 -0.70754 -0.70104 -0.62378 -0.62221 -0.60957 -0.60359 -0.55326 -0.53985 -0.50013 -0.46784 -0.43994 -0.43476 -0.42938 -0.41153 -0.40993 -0.38945 -0.38850 -0.38668 -0.37357 -0.35999 -0.34651 -0.34581 -0.34041 -0.33393 -0.33301 -0.33130 -0.31810 -0.30310 -0.29835 -0.25560 -0.25418 -0.23609 -0.23580 -0.21880 -0.12074 -0.07720 -0.02104 0.01458 0.08036 0.08173 0.09633 0.10038 0.10405 0.11464 0.11676 0.12264 0.12566 0.13098 0.13783 0.14997 0.15863 0.16055 0.17401 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|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 1.13253 0.85913 0.97785 0.85795 1.31763 1.05851 0.99499 0.40928 0.22849 0.36372 1.13253 0.85913 0.97638 0.86013 1.30136 1.07178 0.99861 0.39972 0.24054 0.36854 1.15932 0.83088 0.82436 0.76045 0.96598 0.95616 1.12053 0.15233 0.05914 0.46096 1.17450 0.81402 0.74225 0.45367 0.70371 0.90906 0.89529 0.04123 -0.02851 -0.00563 1.17424 0.81425 0.72478 0.71310 0.90613 0.86975 0.93723 0.18273 0.11569 0.25183 1.17424 0.81427 0.72438 0.70609 0.91677 0.92743 0.86754 0.20276 0.21841 0.14897 1.17424 0.81427 0.72438 0.70609 0.91679 0.92750 0.86744 0.20277 0.21853 0.14883 1.17455 0.81383 0.79203 0.24654 0.89896 0.85169 0.73144 0.15826 0.09094 0.17164 1.17454 0.81383 0.79174 0.24914 0.90662 0.84630 0.73161 0.11841 0.09052 0.16242 1.17431 0.81374 0.75068 0.49882 0.91339 0.92448 0.78624 -0.04433 -0.20726 0.22981 1.17430 0.81374 0.74991 0.49921 0.91231 0.92691 0.78770 -0.04346 -0.24349 0.22614 1.17439 0.81401 0.75521 0.55924 0.91066 0.96058 0.73722 0.04219 0.18349 0.21521 1.17439 0.81402 0.75528 0.55829 0.91111 0.95995 0.73754 0.04504 0.18758 0.21613 1.17444 0.81415 0.75923 0.52385 0.93723 0.91636 0.74068 0.11264 -0.00885 0.24068 1.17444 0.81415 0.75896 0.52387 0.93562 0.91799 0.74097 0.10564 0.00031 0.24120 0.50996 0.25510 0.51051 0.28342 0.50996 0.25511 0.50827 0.22567 0.51012 0.27217 0.50993 0.27800 0.51012 0.27217 0.50993 0.27799 0.50827 0.22568 0.51074 0.21943 0.51092 0.21877 0.51437 0.24799 0.51440 0.24778 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.200080 -0.208719 -0.290108 0.300393 -0.689730 -0.700856 -0.700858 0.070113 0.114863 0.160120 0.196730 -0.352204 -0.359328 -0.210406 -0.213134 0.234939 0.206065 0.234935 0.266060 0.217708 0.212064 0.217710 0.212072 0.266046 0.269830 0.270311 0.237643 0.237822 0.00000 7.35671505e-01 -5.70562385e-02 -4.76269219e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8699 -0.1450 -0.0012 1.8755 -68.9101 -98.5273 -89.3619 -0.4274 -0.0084 0.0050 16.6897 -12.9275 -3.7622 -0.4274 -0.0084 0.0050 60.7215 -8.5428 -0.7259 36.3442 -1.1407 -0.2411 -1.3487 0.4967 -0.2872 -0.0249 -2704.4940 -1057.0179 -270.8383 10.0534 0.6394 4.6554 0.2463 0.8692 0.2309 -627.5373 -596.1422 -208.3406 0.0133 0.3302 -1.4551 0 -669.4440385 4.936E-9 2.766E-5 12.4083701,-9.6112981,-2.797072,-0.3177263,-0.006255,0.0036956 C01 [X(C12H13N1O2)] 0.7356715 -0.0570562 -0.0004763 @ 0.000004842 -0.000006461 0.000022992 -0.000001924 -0.000002371 0.000066319 -0.000040091 -0.000027997 0.000067656 0.000041161 0.000015149 0.000009371 0.000004007 0.000000829 0.000001739 -0.000009600 -0.000017155 -0.000010188 -0.000011898 -0.000014819 0.000007492 0.000016197 0.000041776 -0.000066984 -0.000002324 -0.000006051 -0.000179323 -0.000004330 -0.000047957 0.000022065 0.000005143 0.000048130 0.000058557 0.000011848 0.000002923 -0.000002869 0.000005384 -0.000010456 0.000009167 -0.000003487 0.000022810 -0.000001527 -0.000003810 -0.000025200 -0.000004136 -0.000000452 0.000002281 -0.000000408 -0.000010113 -0.000000129 -0.000000503 -0.000000888 0.000002362 -0.000000500 0.000001568 0.000003302 0.000000861 0.000003859 0.000007741 -0.000003973 -0.000005307 0.000006355 0.000004682 0.000003992 0.000007939 0.000003573 -0.000005289 0.000002923 -0.000002896 0.000003423 -0.000000452 -0.000001759 0.000001649 0.000001941 0.000000579 -0.000002054 -0.000003584 -0.000000015 -0.000000437 -0.000000713 0.000001008 -0.000001067 -0.000003115 -0.000000981 190.13389999999993 AuxInfo=1/0/N:5,6,7,14,15,12,13,10,11,8,9,4,3,1,2/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28O1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s1s3;s2s3;s8;s9s10;s10;s11;s12;s13s14;s5;s5;s5;s6;s6;s6;s7;s7;s7;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000244292 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:5,6,7,14,15,12,13,10,11,8,9,4,3,1,2/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28O1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s1s3;s2s3;s8;s9s10;s10;s11;s12;s13s14;s5;s5;s5;s6;s6;s6;s7;s7;s7;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20589.inp" -scrdir="/scratch/" chk=000244292-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 000244292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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| 0.000180 0.000028 0.001837 0.000542 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.356661e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 977.5473060554 176 412 176 54 54 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 0 190.13389999999993 AuxInfo=1/0/N:5,6,7,14,15,12,13,10,11,8,9,4,3,1,2/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28O1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s1s3;s2s3;s8;s9s10;s10;s11;s12;s13s14;s5;s5;s5;s6;s6;s6;s7;s7;s7;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.745502 0.000000 2.418795 2.403772 0.000000 3.151088 2.986779 1.519072 0.000000 2.826497 4.499217 2.539258 1.548016 0.000000 4.222468 3.090869 2.487922 1.553426 2.523901 0.000000 4.222605 3.091296 2.487931 1.553426 2.523867 2.559649 0.000000 1.255554 3.571450 1.438498 2.661020 2.998963 3.672429 3.672490 0.000000 3.575548 1.258211 1.436926 2.580510 3.896516 3.077038 3.076944 2.358105 0.000000 2.459660 3.570928 2.349313 3.841026 4.458812 4.655370 4.655860 1.499577 2.353697 0.000000 3.573389 2.468141 2.352726 3.810419 4.857842 4.391772 4.392311 2.364744 1.494934 1.409679 0.000000 3.138227 4.857786 3.724938 5.183063 5.612658 5.996096 5.996797 2.627620 3.695986 1.402845 2.454982 0.000000 4.856042 3.160566 3.729441 5.136611 6.252829 5.574777 5.575589 3.706535 2.628240 2.456038 1.403191 2.880847 0.000000 4.530396 5.235149 4.706910 6.221193 6.854922 6.909701 6.910609 3.861324 4.267900 2.411325 2.794836 1.419353 2.469908 0.000000 5.223955 4.550307 4.708818 6.202317 7.122705 6.733831 6.734789 4.275180 3.858805 2.795962 2.411135 2.470484 1.419078 1.418922 0.000000 2.556203 4.940063 2.835275 2.215709 1.101392 2.782422 3.506909 2.957805 4.209587 4.408688 4.981732 5.435522 6.367148 6.726008 7.117345 0.000000 3.908165 5.097178 3.466692 2.149323 1.105424 2.719059 2.718981 4.090475 4.710308 5.529750 5.818631 6.711453 7.193100 7.935111 8.140414 1.791314 0.000000 2.556316 4.940197 2.835227 2.215694 1.101395 3.506928 2.782383 2.957796 4.209478 4.408977 4.981991 5.435988 6.367568 6.726582 7.117898 1.780211 1.791314 0.000000 4.866477 2.400843 2.751469 2.209058 3.498798 1.101344 2.810491 4.072460 2.785950 4.754379 4.164990 6.114224 5.161347 6.831398 6.432548 3.813639 3.723110 4.381056 0.000000 4.037579 3.636571 2.746498 2.199256 2.772296 1.104812 3.522463 3.608910 3.402850 4.563106 4.469404 5.790716 5.639288 6.733458 6.669975 2.574605 3.095369 3.795929 1.797194 0.000000 4.986048 3.976760 3.448015 2.180857 2.733525 1.104790 2.802296 4.601476 4.099621 5.693779 5.461293 7.031554 6.643816 7.987901 7.822831 3.081769 2.461676 3.756346 1.789606 1.789075 0.000000 4.037823 3.637222 2.746526 2.199252 2.772217 3.522460 1.104812 3.609026 3.402734 4.563981 4.470338 5.791975 5.640694 6.735076 6.671659 3.795877 3.095217 2.574508 3.827020 4.370571 3.811205 0.000000 4.986170 3.977081 3.448015 2.180846 2.733493 2.802270 1.104790 4.601525 4.099540 5.694183 5.461725 7.032159 6.644499 7.988695 7.823661 3.756301 2.461587 3.081773 3.157619 3.811194 2.591070 1.789075 0.000000 4.866590 2.401409 2.751475 2.209068 3.498777 2.810520 1.101341 4.072508 2.785841 4.754857 4.165560 6.114911 5.162233 6.832321 6.433559 4.381063 3.723062 3.813587 2.612072 3.827037 3.157680 1.797192 1.789607 0.000000 2.981568 5.746711 4.255183 5.589590 5.726552 6.479864 6.480507 2.928814 4.527149 2.176616 3.447026 1.094457 3.975225 2.202400 3.470574 5.436284 6.829545 5.436752 6.757341 6.195427 7.456976 6.196591 7.457544 6.757956 0.000000 5.749525 3.013037 4.262336 5.513869 6.794362 5.780413 5.781203 4.539303 2.934895 3.448174 2.177503 3.975173 1.094402 3.469807 2.201694 6.993260 7.644054 6.993642 5.172793 5.944807 6.802909 5.946156 6.803579 5.173686 5.069492 0.000000 5.288476 6.324511 5.744428 7.248349 7.783109 7.952097 7.953083 4.787094 5.361915 3.409372 3.890055 2.180158 3.453997 1.095353 2.176124 7.594555 8.877520 7.595199 7.902833 7.722173 9.026800 7.723934 9.027680 7.903830 2.538582 4.367187 0.000000 6.312573 5.313075 5.747077 7.219777 8.194433 7.682453 7.683506 5.369297 4.786475 3.891144 3.409372 3.454544 2.180054 2.176226 1.095320 8.196959 9.198080 8.197566 7.291229 7.624703 8.769125 7.626549 8.770054 7.292348 4.368003 2.537884 2.492017 0.000000 C12H13NO2 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 0 190.13389999999993 AuxInfo=1/0/N:5,6,7,14,15,12,13,10,11,8,9,4,3,1,2/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28O1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s1s3;s2s3;s8;s9s10;s10;s11;s12;s13s14;s5;s5;s5;s6;s6;s6;s7;s7;s7;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2151042 0.4438014 0.3509686 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= 6786 NPrTT= 34807 LenC2= 6327 LenP2D= 21556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.66D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.078128576473 -668.859789763150 0.218338813323 -669.323846218754 -0.464056455604 -669.398577473503 -0.074731254749 -669.431184787929 -0.032607314426 -669.443339865438 -0.012155077509 -669.443898332065 -0.000558466627 -669.443949774333 -0.000051442268 -669.443968677954 -0.000018903621 -669.444037002859 -0.000068324905 -669.444036499959 0.000000502900 -669.444037300376 -0.000000800416 -669.444037371072 -0.000000070696 -669.444037404130 -0.000000033058 -669.444037404790 -0.000000000660 -669.444037405147 -0.000000000357 -669.444037405170 -0.000000000023 -669.444037405186 -0.000000000016 -669.444037405 18 6.661373396117e+02 -3.514841902976e+03 1.201713219904e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094524. 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= 15576 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= 7.57D-15 1.15D-09 XBig12= 4.64D+02 1.53D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.57D-15 1.15D-09 XBig12= 2.54D+02 3.15D+00. 84 vectors produced by pass 2 Test12= 7.57D-15 1.15D-09 XBig12= 6.73D-01 1.19D-01. 84 vectors produced by pass 3 Test12= 7.57D-15 1.15D-09 XBig12= 4.37D-04 3.16D-03. 57 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 5.06D-08 2.31D-05. 12 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 7.05D-12 3.27D-07. 2 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 1.16D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.94D-15 Solved reduced A of dimension 407 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.040 -0.506 150.952 -0.010 -0.001 78.789 328.338 -3.936 390.264 -0.022 -0.008 120.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1480.100S 2018-01-24T18:49:12.000+01:00 -18.76782 -18.76626 -14.05523 -10.02696 -10.02534 -9.96412 -9.93865 -9.93834 -9.93616 -9.93593 -9.93542 -9.93514 -9.88409 -9.88408 -9.88300 -0.98236 -0.96706 -0.88077 -0.80898 -0.75207 -0.70754 -0.70104 -0.62378 -0.62221 -0.60957 -0.60359 -0.55326 -0.53985 -0.50013 -0.46784 -0.43994 -0.43476 -0.42938 -0.41153 -0.40993 -0.38945 -0.38850 -0.38668 -0.37357 -0.35999 -0.34651 -0.34581 -0.34041 -0.33393 -0.33301 -0.33130 -0.31810 -0.30310 -0.29835 -0.25560 -0.25418 -0.23609 -0.23580 -0.21880 -0.12074 -0.07720 -0.02104 0.01458 0.08036 0.08173 0.09633 0.10038 0.10405 0.11464 0.11676 0.12264 0.12566 0.13098 0.13783 0.14997 0.15863 0.16055 0.17401 0.17880 0.18016 0.19185 0.20490 0.20878 0.21356 0.21964 0.23212 0.23978 0.24616 0.25257 0.27164 0.27533 0.28245 0.28857 0.29152 0.29269 0.29546 0.31478 0.31847 0.32029 0.32631 0.34087 0.34596 0.34805 0.36021 0.37489 0.37858 0.38790 0.38847 0.39202 0.39393 0.41693 0.42149 0.43266 0.44236 0.45638 0.47054 0.47977 0.48673 0.51598 0.52353 0.52696 0.56820 0.57073 0.59536 0.60011 0.61130 0.65285 0.66874 0.68167 0.68665 0.75115 0.76055 0.78171 0.78860 0.79880 0.84969 0.86800 0.88940 0.90454 0.91722 0.95558 0.97028 0.97702 0.98297 1.00229 1.00562 1.04890 1.08374 1.09216 1.10703 1.15089 1.15164 1.15593 1.16634 1.17352 1.18879 1.19254 1.20107 1.24728 1.26268 1.28234 1.34970 1.43952 1.48746 1.68169 1.72925 22.25379 22.46938 22.51519 22.55843 22.56460 22.58110 22.63458 22.64169 22.64977 22.67009 22.67406 22.77562 31.50885 41.53725 41.56133 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.200082 -0.208719 -0.290118 0.300397 -0.689727 -0.700859 -0.700863 0.070122 0.114863 0.160128 0.196716 -0.352196 -0.359331 -0.210407 -0.213132 0.234938 0.206065 0.234934 0.266061 0.217708 0.212065 0.217710 0.212073 0.266047 0.269829 0.270312 0.237644 0.237821 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 O O N C C C C C C C C C C C C -0.200082 -0.208719 -0.290118 0.300397 -0.013789 -0.005026 -0.005033 0.070122 0.114863 0.160128 0.196716 -0.082367 -0.089019 0.027236 0.024690 0.00000 -7.35898790e-01 -5.40211998e-02 8.67006858e-05 1.92040041e+02 -5.06080629e-01 1.50951636e+02 -9.60833059e-03 -7.96807443e-04 7.87885790e+01 -2.5567 -0.0006 0.0005 0.0006 7.2705 8.9608 42.4456 62.9982 132.5388 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 42.3806 62.9730 132.5387 171.3624 176.0805 191.2592 226.4664 247.6388 270.6146 271.5617 307.8958 316.5025 356.1038 357.6598 404.9543 408.9419 451.9210 471.2028 502.8898 526.9923 568.7720 658.0774 671.4124 692.8754 713.1213 778.0040 786.1868 795.8239 854.2445 873.8428 907.1126 919.3643 930.2948 954.0440 975.2452 1003.1515 1005.5273 1010.4565 1037.2950 1069.9148 1081.8505 1155.0444 1171.8348 1181.2574 1217.6620 1232.2290 1260.3754 1280.0716 1290.2061 1375.7800 1383.5775 1410.8703 1417.1599 1450.2014 1453.2119 1458.2894 1461.6739 1468.7566 1476.5051 1485.4992 1501.7204 1613.4847 1621.5807 1623.1657 1669.6226 2989.4186 2992.2257 3001.0594 3082.5956 3085.6772 3097.3212 3110.5018 3114.9322 3121.1608 3138.0020 3152.2627 3164.3454 3173.7500 3.4754 4.4639 4.9628 3.7463 4.0660 1.7507 1.9458 1.1046 3.5378 4.7138 1.0532 3.3048 8.2699 2.4271 2.9548 2.5901 4.8532 3.6513 2.7973 7.4512 8.7111 4.7718 6.9453 7.4199 2.9677 4.0960 4.3463 1.7991 7.4803 3.5033 1.3882 1.7135 1.6149 1.2003 1.4110 2.4443 1.3437 2.1126 1.3866 2.2833 2.6511 1.7824 2.0858 1.4414 2.6804 3.0180 3.4550 1.5750 6.5388 1.1943 1.1963 1.2291 6.3846 1.0478 2.4660 2.6453 1.0611 1.0492 1.0676 1.0526 1.0569 9.1440 8.7531 8.1650 11.9939 1.0357 1.0364 1.0376 1.1001 1.0994 1.0979 1.1002 1.0994 1.1008 1.0864 1.0906 1.0955 1.1003 0.0037 0.0104 0.0514 0.0648 0.0743 0.0377 0.0588 0.0399 0.1526 0.2048 0.0588 0.1951 0.6179 0.1829 0.2855 0.2552 0.5840 0.4777 0.4168 1.2192 1.6604 1.2176 1.8447 2.0987 0.8892 1.4607 1.5828 0.6713 3.2161 1.5761 0.6730 0.8533 0.8234 0.6437 0.7907 1.4493 0.8004 1.2709 0.8791 1.5400 1.8282 1.4010 1.6875 1.1850 2.3416 2.7000 3.2337 1.5206 6.4131 1.3319 1.3493 1.4415 7.5547 1.2983 3.0683 3.3144 1.3358 1.3335 1.3713 1.3685 1.4043 14.0255 13.5610 12.6745 19.6991 5.4535 5.4673 5.5057 6.1591 6.1675 6.2056 6.2716 6.2850 6.3179 6.3028 6.3847 6.4631 6.5297 0.7264 4.3435 0.0436 1.8029 1.2040 0.0444 1.3700 0.2024 1.8407 2.0264 0.2197 0.3831 16.0063 0.4183 1.9238 1.1342 0.0050 0.1373 4.8430 9.7440 2.7227 0.2570 6.8531 1.5559 77.4356 2.2325 5.6664 28.3035 16.8598 10.6936 0.0061 0.9307 4.4440 0.2340 2.2906 60.3528 0.0023 3.2796 0.0525 40.1242 8.2711 8.3200 4.2376 1.8845 85.4386 19.4575 19.4051 23.1961 381.3271 31.6351 39.0241 16.3242 13.6420 0.8405 10.6290 0.4624 5.1999 1.2690 37.8892 5.9596 29.9448 270.5770 141.3912 13.4761 50.8517 31.5048 11.9660 35.3207 13.6348 20.5946 62.8100 0.0002 17.5590 24.1034 2.0316 6.1430 6.2494 21.5569 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.21 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.24 -0.01 0.17 0.08 0.01 -0.17 0.08 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 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