Gaussian 09 GINC-KIMIK2019 CBGUSER 000244144 EM64L-G09RevD.01 19-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 194.12589999999994 0 1 AuxInfo=1/0/N:13,11,12,8,9,10,7,6,15,14,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,14.1/rA:28OO1NNN2C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s3;s8;s9;s11s12;s1s2s3;s4s5s10;s7;s7;s8;s9;s10;s10;s11;s12;s3;s13;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29588.inp" -scrdir="/scratch/" chk=000244144.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 000244144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 7 14 14 10 14 24 15 26 27 15 28 7 8 9 16 17 11 18 12 19 15 20 21 13 22 13 23 25 1.4646 1.3865 1.2102 1.4781 1.4039 1.0197 1.4246 1.0085 1.0062 1.2891 1.0136 1.502 1.4019 1.403 1.1062 1.1076 1.3981 1.0884 1.3967 1.0953 1.5279 1.1266 1.1161 1.3985 1.0884 1.3991 1.0892 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 10 14 15 15 26 15 7 7 8 1 1 1 6 6 16 6 6 11 6 6 12 3 3 3 15 15 20 8 8 13 9 9 13 11 11 12 1 1 2 4 4 5 1 3 3 3 4 4 4 5 6 6 6 7 7 7 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 14 14 24 24 26 27 27 28 8 9 9 6 16 17 16 17 17 11 18 18 12 19 19 15 20 21 20 21 21 13 22 22 13 23 23 12 25 25 2 3 3 5 10 10 116.5081 118.2203 116.768 117.3533 118.166 119.0758 112.923 120.9012 120.2374 119.8558 119.9066 109.3508 100.9512 109.2458 113.8193 112.5581 110.2349 119.9137 120.2771 119.809 119.9516 119.756 120.2893 112.5564 109.6299 108.4728 109.2671 110.465 106.2511 120.1324 119.8695 119.998 120.1189 119.79 120.0911 119.975 120.0276 119.9973 124.3545 107.4138 127.9927 126.0457 114.8976 118.8412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 7 7 14 14 14 24 24 24 10 10 24 24 26 26 27 27 28 28 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 18 18 6 6 19 19 3 3 20 20 21 21 8 8 22 22 9 9 23 23 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 14 14 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 6 16 17 2 3 15 20 21 15 20 21 1 2 1 2 5 10 5 10 4 10 1 16 17 1 16 17 11 18 11 18 12 19 12 19 13 22 13 22 13 23 13 23 4 5 4 5 4 5 12 25 12 25 11 25 11 25 -88.1929 151.547 35.3987 -1.3196 -176.0881 100.1096 -21.7273 -137.3478 -48.623 -170.4599 73.9196 -159.9743 25.5068 -11.4239 174.0571 22.1866 -163.2427 165.6273 -19.8021 -3.977 -178.3542 -101.0334 10.9988 137.3531 79.1539 -168.8138 -42.4596 -179.3064 0.8537 0.5062 -179.3337 179.516 -1.1229 -0.2973 179.0637 -0.3287 179.7807 179.512 -0.3786 -0.0902 179.8177 -179.4477 0.4601 76.0163 -108.9941 -161.9413 13.0483 -45.3982 129.5914 -0.0587 -179.9758 179.8317 -0.0853 0.2687 -179.8142 -179.6389 0.2782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 168 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= 6143 LenP2D= 20337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.80D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00407 0.00604 0.00792 0.01105 0.01214 0.01389 0.01544 0.01611 0.01952 0.02071 0.02089 0.02104 0.02105 0.02111 0.02112 0.02112 0.02124 0.02554 0.03256 0.05247 0.06480 0.07020 0.07181 0.07608 0.10237 0.11994 0.13659 0.14122 0.14549 0.15576 0.15749 0.16000 0.16000 0.16002 0.16008 0.16010 0.16242 0.21894 0.22002 0.22050 0.23213 0.23453 0.24200 0.24513 0.24971 0.25758 0.25810 0.27462 0.29508 0.31330 0.31917 0.32819 0.32911 0.33348 0.33405 0.34268 0.34911 0.34991 0.35000 0.35117 0.35932 0.38859 0.41085 0.41691 0.41920 0.44443 0.44587 0.45330 0.45561 0.45826 0.45926 0.46345 0.46653 0.50904 0.56273 0.68718 0.91563 RFO step: Lambda=-1.55729340D-07. 1 2 3 0.00198021 0.00000222 0.00000000 0.00000407 0.00000386 0.00000386 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 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 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 2.84302 2.66033 2.38022 2.77493 2.60934 1.93016 2.63170 1.92288 1.92574 2.48425 1.96879 2.85960 2.67965 2.68264 2.08127 2.08566 2.66989 2.07341 2.66873 2.07091 2.89791 2.08329 2.08800 2.67281 2.07066 2.67404 2.07058 2.07097 2.01313 2.13393 2.08886 2.04544 2.11581 2.09247 2.07482 1.98516 2.10244 2.10072 2.08002 1.94897 1.79486 1.87889 1.95386 1.94986 1.93036 2.10434 2.08644 2.09240 2.09946 2.07887 2.10477 1.99116 1.94833 1.86396 1.86547 1.90558 1.88702 2.09345 2.09448 2.09525 2.09791 2.09131 2.09396 2.09118 2.09554 2.09646 2.17937 1.90318 2.20031 2.24101 1.99928 2.04224 -1.55864 2.62665 0.58769 -0.08737 3.08013 -2.13688 2.02925 -0.02988 1.19487 -0.92218 -2.98132 -3.05959 0.10830 -0.10368 3.06421 -0.01432 3.08673 3.11320 -0.06894 0.03239 -3.06780 -1.61404 0.38785 2.56376 1.52873 -2.75257 -0.57665 3.13871 -0.00077 -0.00405 3.13966 -3.13782 -0.01005 0.00493 3.13271 0.00171 3.13992 3.14119 -0.00379 -0.00350 3.14129 -3.13107 0.01372 0.64676 -2.53050 2.80910 -0.36816 -1.43688 1.66905 -0.00022 3.13933 -3.13842 0.00113 0.00111 -3.13844 3.13950 -0.00005 -0.00008 0.00004 0.00003 0.00003 -0.00004 0.00000 0.00010 0.00004 0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00006 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00007 -0.00003 0.00004 -0.00001 -0.00003 0.00006 -0.00003 0.00000 -0.00003 0.00003 0.00000 0.00006 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00004 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00018 -0.00007 -0.00015 -0.00017 -0.00005 0.00009 0.00005 0.00000 -0.00023 -0.00005 0.00004 0.00003 0.00002 0.00000 0.00002 0.00003 0.00001 0.00003 0.00000 0.00011 -0.00011 -0.00011 0.00002 0.00001 0.00004 0.00001 0.00001 -0.00018 0.00016 0.00015 0.00030 -0.00003 0.00047 -0.00038 0.00023 -0.00005 0.00007 -0.00002 0.00015 0.00001 -0.00002 -0.00005 -0.00005 -0.00004 0.00002 0.00000 -0.00002 0.00001 0.00004 -0.00005 0.00037 -0.00028 0.00029 -0.00007 -0.00032 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00003 -0.00006 -0.00010 0.00002 0.00009 0.00068 0.00065 0.00070 -0.00050 -0.00064 0.00307 0.00311 0.00310 -0.00041 -0.00038 -0.00038 -0.00124 -0.00139 0.00214 0.00199 0.00011 0.00031 0.00170 0.00190 0.00051 0.00030 0.00088 0.00096 0.00083 0.00086 0.00094 0.00081 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00011 -0.00003 -0.00013 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00012 0.00007 -0.00050 -0.00032 -0.00066 -0.00049 -0.00088 -0.00071 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00005 0.00004 -0.00023 0.00008 0.00008 0.00007 -0.00005 0.00000 0.00017 0.00006 0.00002 0.00013 -0.00004 0.00002 0.00002 -0.00007 0.00002 -0.00001 -0.00007 0.00000 0.00000 -0.00002 -0.00007 0.00005 0.00022 0.00002 -0.00001 -0.00006 0.00000 -0.00001 -0.00019 -0.00011 0.00020 -0.00001 -0.00019 0.00028 -0.00009 -0.00004 -0.00009 0.00009 0.00000 0.00016 -0.00009 0.00007 -0.00005 -0.00004 -0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00005 0.00007 -0.00006 0.00011 -0.00008 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00022 0.00009 0.00013 -0.00011 0.00017 -0.00003 0.00017 0.00021 0.00027 -0.00071 -0.00061 -0.00085 -0.00075 -0.00066 -0.00140 -0.00129 -0.00121 -0.00025 -0.00014 0.00031 0.00042 -0.00091 0.00005 -0.00068 0.00029 0.00005 -0.00094 0.00143 0.00138 0.00125 0.00144 0.00140 0.00127 0.00009 0.00008 0.00007 0.00007 -0.00008 -0.00054 -0.00006 -0.00052 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00018 0.00044 0.00029 0.00156 0.00241 0.00146 0.00231 0.00139 0.00224 -0.00008 0.00007 -0.00009 0.00006 0.00010 -0.00005 0.00025 0.00010 -0.00024 0.00026 0.00002 -0.00008 -0.00022 -0.00005 0.00026 0.00010 0.00002 -0.00011 -0.00010 0.00006 0.00005 -0.00004 0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00004 -0.00006 0.00011 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00037 0.00004 0.00032 0.00027 -0.00024 0.00074 -0.00049 0.00020 -0.00014 0.00016 -0.00002 0.00031 -0.00008 0.00006 -0.00010 -0.00009 -0.00009 0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00004 0.00038 -0.00033 0.00036 -0.00013 -0.00021 -0.00010 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00018 0.00012 0.00007 -0.00022 0.00019 0.00006 0.00085 0.00086 0.00097 -0.00121 -0.00125 0.00222 0.00236 0.00244 -0.00181 -0.00167 -0.00159 -0.00149 -0.00153 0.00245 0.00241 -0.00081 0.00036 0.00102 0.00218 0.00056 -0.00063 0.00231 0.00234 0.00208 0.00231 0.00234 0.00208 0.00009 0.00007 0.00008 0.00007 -0.00009 -0.00065 -0.00009 -0.00065 0.00001 0.00001 0.00002 0.00003 0.00000 -0.00021 0.00057 0.00036 0.00106 0.00208 0.00080 0.00182 0.00051 0.00153 -0.00009 0.00006 -0.00010 0.00006 0.00009 -0.00007 0.00030 0.00014 2.84278 2.66058 2.38024 2.77485 2.60912 1.93011 2.63196 1.92299 1.92576 2.48415 1.96870 2.85966 2.67970 2.68260 2.08130 2.08566 2.66986 2.07342 2.66877 2.07089 2.89795 2.08323 2.08811 2.67285 2.07066 2.67402 2.07058 2.07098 2.01275 2.13397 2.08919 2.04571 2.11558 2.09321 2.07434 1.98536 2.10231 2.10088 2.08000 1.94927 1.79477 1.87895 1.95376 1.94977 1.93028 2.10436 2.08642 2.09241 2.09947 2.07890 2.10473 1.99154 1.94801 1.86432 1.86534 1.90537 1.88692 2.09345 2.09447 2.09527 2.09791 2.09129 2.09398 2.09117 2.09555 2.09646 2.17919 1.90330 2.20038 2.24079 1.99947 2.04230 -1.55780 2.62751 0.58867 -0.08858 3.07888 -2.13466 2.03161 -0.02744 1.19306 -0.92385 -2.98291 -3.06108 0.10677 -0.10123 3.06662 -0.01512 3.08709 3.11421 -0.06676 0.03295 -3.06843 -1.61173 0.39018 2.56585 1.53104 -2.75023 -0.57457 3.13879 -0.00070 -0.00396 3.13973 -3.13791 -0.01070 0.00485 3.13206 0.00172 3.13993 3.14121 -0.00377 -0.00350 3.14109 -3.13050 0.01409 0.64782 -2.52842 2.80991 -0.36633 -1.43637 1.67057 -0.00031 3.13940 -3.13852 0.00118 0.00121 -3.13850 3.13980 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000022 0.007943 0.001980 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.035198e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 7 14 14 10 14 24 15 26 27 15 28 7 8 9 16 17 11 18 12 19 15 20 21 13 22 13 23 25 1.5045 1.4078 1.2596 1.4684 1.3808 1.0214 1.3926 1.0175 1.0191 1.3146 1.0418 1.5132 1.418 1.4196 1.1014 1.1037 1.4128 1.0972 1.4122 1.0959 1.5335 1.1024 1.1049 1.4144 1.0957 1.415 1.0957 1.0959 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 10 10 14 15 15 26 15 7 7 8 1 1 1 6 6 16 6 6 11 6 6 12 3 3 3 15 15 20 8 8 13 9 9 13 11 11 12 1 1 2 4 4 5 1 3 3 3 4 4 4 5 6 6 6 7 7 7 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 14 14 24 24 26 27 27 28 8 9 9 6 16 17 16 17 17 11 18 18 12 19 19 15 20 21 20 21 21 13 22 22 13 23 23 12 25 25 2 3 3 5 10 10 115.3437 122.2653 119.6831 117.1953 121.2272 119.8894 118.8786 113.7416 120.4611 120.3624 119.1765 111.6676 102.8376 107.6526 111.9478 111.7186 110.6017 120.5697 119.5443 119.886 120.2899 119.1107 120.5945 114.0851 111.6313 106.7972 106.8834 109.1819 108.1185 119.9461 120.0046 120.049 120.2014 119.8231 119.9752 119.8158 120.0656 120.1186 124.8689 109.0441 126.0685 128.4004 114.5502 117.0118 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 7 7 14 14 14 24 24 24 10 10 24 24 26 26 27 27 28 28 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 18 18 6 6 19 19 3 3 20 20 21 21 8 8 22 22 9 9 23 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 7 7 7 14 14 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 6 16 17 2 3 15 20 21 15 20 21 1 2 1 2 5 10 5 10 4 10 1 16 17 1 16 17 11 18 11 18 12 19 12 19 13 22 13 22 13 23 13 23 4 5 4 5 4 5 12 25 12 25 11 25 11 -89.3038 150.4958 33.6723 -5.006 176.4784 -122.4344 116.2677 -1.7121 68.4608 -52.8371 -170.8169 -175.3018 6.205 -5.9407 175.566 -0.8202 176.8565 178.373 -3.9502 1.8561 -175.7719 -92.4776 22.2219 146.8928 87.5898 -157.7107 -33.0398 179.8347 -0.0443 -0.2319 179.8891 -179.784 -0.5756 0.2826 179.4909 0.0982 179.9042 179.9767 -0.2172 -0.2005 179.9829 -179.397 0.7864 37.0566 -144.9869 160.9497 -21.0938 -82.3271 95.6293 -0.0124 179.8704 -179.8184 0.0645 0.0637 -179.8191 179.8801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12589999999994 AuxInfo=1/0/N:13,11,12,8,9,10,7,6,15,14,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,14.1/rA:28OO1NNN2C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s3;s8;s9;s11s12;s1s2s3;s4s5s10;s7;s7;s8;s9;s10;s10;s11;s12;s3;s13;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298036 0.000000 2.249064 2.351002 0.000000 4.942927 5.036957 3.153081 0.000000 4.860222 4.087754 3.394501 2.419241 0.000000 2.420531 3.334171 4.352350 6.535914 5.798470 0.000000 1.464583 2.741032 3.615001 6.306369 5.893740 1.502037 0.000000 3.357225 4.686086 5.354307 7.213742 6.678632 1.401911 2.518389 0.000000 3.157636 3.108980 4.556212 6.497890 5.257325 1.403005 2.514500 2.427984 0.000000 3.608771 2.910930 1.478095 2.489356 2.428312 5.401900 4.868181 6.460283 5.271813 0.000000 4.557687 5.595615 6.340971 7.806038 7.046760 2.423800 3.801492 1.398070 2.798665 7.274062 0.000000 4.410882 4.362291 5.681606 7.147140 5.717253 2.424022 3.798136 2.799317 1.396696 6.241644 2.422454 0.000000 4.987556 5.464801 6.483236 7.776781 6.612285 2.799238 4.301238 2.423483 2.422677 7.179622 1.398464 1.399097 0.000000 1.386514 1.210245 1.403860 4.305256 3.898939 3.177916 2.424891 4.355887 3.347884 2.473460 5.379099 4.600450 5.481415 0.000000 4.315838 3.888871 2.500390 1.424622 1.289128 5.746662 5.562687 6.618892 5.498544 1.527925 7.200869 6.185408 7.007174 3.402367 0.000000 1.996037 3.705277 4.195558 6.864277 6.759862 2.195848 1.106173 2.670656 3.453734 5.579117 4.062073 4.613017 4.855779 3.216954 6.295835 0.000000 2.107421 2.426147 3.869940 6.784017 6.167152 2.181594 1.107610 3.356777 2.753730 4.993723 4.531320 4.105528 4.830772 2.552047 5.887998 1.816025 0.000000 3.511173 5.230274 5.611530 7.521823 7.309150 2.165303 2.730646 1.088390 3.416446 6.857964 2.156859 3.887674 3.408039 4.729056 7.082131 2.427186 3.656756 0.000000 3.154722 2.328847 4.161743 6.246116 4.815115 2.166461 2.717321 3.419212 1.095323 4.703457 3.893939 2.166491 3.417177 2.911514 5.091164 3.791778 2.602556 4.320227 0.000000 3.904664 2.489701 2.138392 3.414820 2.534636 5.410016 4.932194 6.608738 5.050500 1.126566 7.369934 6.012795 7.112000 2.563164 2.177080 5.777012 4.842295 7.129585 4.291357 0.000000 4.350580 3.733622 2.115639 2.684323 3.213304 6.359030 5.659679 7.406358 6.318413 1.116117 8.292405 7.335989 8.262650 3.287081 2.184667 6.259859 5.730929 7.712018 5.725227 1.794050 0.000000 5.404359 6.630297 7.211334 8.511045 7.902172 3.409781 4.674116 2.157497 3.887045 8.179898 1.088381 3.408859 2.159223 6.329370 8.030370 4.745006 5.459355 2.481169 4.982315 8.351577 9.176642 0.000000 5.182159 4.701659 6.154631 7.407540 5.676964 3.410330 4.669185 3.888540 2.156119 6.485458 3.410177 1.089234 2.161491 5.121030 6.346192 5.569316 4.823436 4.976886 2.490307 6.116990 7.588752 4.309397 0.000000 2.335260 3.209168 1.019666 2.932867 3.772021 4.511798 3.799369 5.290017 4.932293 2.140577 6.292524 5.992246 6.601006 2.079902 2.736658 4.173682 4.286282 5.395913 4.744318 3.036930 2.581503 7.054481 6.571024 0.000000 6.042209 6.433439 7.433411 8.464213 7.204263 3.887731 5.389721 3.409569 3.408452 8.030706 2.159632 2.159880 1.088495 6.483918 7.720404 5.924816 5.898158 4.305892 4.315510 7.944328 9.129348 2.487324 2.489421 7.539821 0.000000 5.489449 5.728423 3.957622 1.008475 2.689261 6.838664 6.792343 7.367555 6.776436 3.397399 7.812981 7.255230 7.761603 4.988157 2.098306 7.335376 7.368264 7.685648 6.641349 4.248168 3.685649 8.434988 7.493790 3.636273 8.351266 0.000000 4.729230 5.136705 2.958719 1.006216 3.282709 6.569890 6.162439 7.204280 6.734331 2.634055 7.930455 7.503029 8.069069 4.247194 2.106007 6.580537 6.675451 7.373273 6.526308 3.714183 2.608181 8.598964 7.884608 2.499291 8.826232 1.679276 0.000000 5.606007 5.000913 4.269861 2.663850 1.013579 6.342473 6.604751 7.080011 5.761794 3.370533 7.285276 6.011470 6.790051 4.775537 2.007800 7.450643 6.964337 7.728736 5.438051 3.543046 4.072832 8.064025 5.904802 4.500134 7.255701 2.554449 3.632300 0.000000 0.9680528 0.3080552 0.2748412 -10.04051 -9.98317 -9.95068 -9.94241 -9.90760 -9.90116 -9.90050 -9.90005 -9.89752 -9.89319 -1.02276 -0.94119 -0.87894 -0.84594 -0.78813 -0.78157 -0.70692 -0.67489 -0.66666 -0.62361 -0.55104 -0.54643 -0.53864 -0.52479 -0.49475 -0.48239 -0.47994 -0.46185 -0.43678 -0.41772 -0.41100 -0.40248 -0.38858 -0.38322 -0.37343 -0.36375 -0.35661 -0.34048 -0.32811 -0.31933 -0.30833 -0.30668 -0.29135 -0.24879 -0.23416 -0.22768 -0.22471 -0.22059 -0.21527 -0.19476 -0.03923 -0.03151 -0.02129 0.00312 0.02920 0.07144 0.08211 0.10227 0.10704 0.11078 0.11577 0.11624 0.12948 0.13446 0.13866 0.14615 0.15761 0.16071 0.16198 0.17270 0.17517 0.19231 0.20223 0.22461 0.23224 0.23700 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13233 0.85935 0.94678 0.87746 1.01183 1.25353 1.17855 0.19809 0.45183 0.36765 1.13242 0.85926 0.96926 0.83562 1.26409 1.09228 1.06650 0.41306 0.39592 0.21944 1.15919 0.83116 0.82665 0.71706 0.98033 1.14552 0.97443 0.14659 0.43117 0.15254 1.15921 0.83121 0.83144 0.73660 1.16783 0.98485 0.96820 0.52196 0.18266 0.21183 1.15970 0.83050 0.88343 0.74312 0.93245 0.93302 1.09111 0.34979 0.00987 0.37967 1.17436 0.81400 0.76005 0.34233 0.85181 0.86883 0.88783 0.03070 -0.08535 -0.13288 1.17437 0.81408 0.74318 0.70677 0.71768 0.92002 0.97078 0.06109 0.14070 0.25705 1.17438 0.81404 0.75470 0.53005 0.85008 0.88992 0.88595 0.14395 0.18610 0.19633 1.17437 0.81399 0.75471 0.55517 0.86178 0.87604 0.88788 0.18302 0.06418 0.18303 1.17429 0.81424 0.73041 0.68230 0.86992 0.83558 0.93827 0.14452 0.07431 0.20919 1.17438 0.81414 0.75606 0.50547 0.85709 0.87747 0.88818 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AuxInfo=1/0/N:13,11,12,8,9,10,7,6,15,14,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,14.1/rA:28OO1NNN2C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s3;s8;s9;s11s12;s1s2s3;s4s5s10;s7;s7;s8;s9;s10;s10;s11;s12;s3;s13;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365547 0.000000 2.270910 2.353939 0.000000 4.547381 4.085761 2.836019 0.000000 5.869747 5.181281 3.632179 2.437625 0.000000 2.496885 3.452873 4.389565 6.876712 7.958578 0.000000 1.504462 2.792909 3.654662 5.779324 7.219448 1.513237 0.000000 3.371526 4.785152 5.315792 7.891312 8.904154 1.418009 2.544849 0.000000 3.327835 3.324211 4.700308 7.189457 8.015201 1.419594 2.544956 2.447177 0.000000 3.673137 2.917404 1.468430 2.462871 2.431262 5.565072 4.942245 6.569005 5.585597 0.000000 4.608381 5.737793 6.319276 9.022035 9.793143 2.458598 3.845273 1.412844 2.828714 7.444353 0.000000 4.574010 4.587815 5.808500 8.412892 8.990227 2.456011 3.842864 2.823240 1.412232 6.590250 2.448081 0.000000 5.102669 5.658039 6.534307 9.256631 9.833845 2.840070 4.353305 2.447791 2.450972 7.455160 1.414389 1.415041 0.000000 1.407785 1.259560 1.380803 3.667671 4.807004 3.264866 2.461389 4.388416 3.553300 2.495545 5.451572 4.802163 5.625050 0.000000 4.673943 4.036600 2.519097 1.392637 1.314610 6.840250 5.995203 7.830708 6.982379 1.533506 8.809094 8.062042 8.914464 3.618469 0.000000 2.052491 3.750055 4.295708 6.200309 7.824534 2.179156 1.101362 2.686108 3.441216 5.678048 4.084834 4.614719 4.873473 3.268148 6.576974 0.000000 2.118623 2.401970 3.877109 5.654137 7.223168 2.178085 1.103681 3.408400 2.722395 4.984400 4.592346 4.106578 4.871564 2.541611 5.967750 1.812882 0.000000 3.457296 5.283463 5.515807 7.953791 9.109246 2.179211 2.748529 1.097202 3.441217 6.880306 2.178258 3.920441 3.441526 4.698764 8.011585 2.458439 3.725422 0.000000 3.368732 2.610427 4.399495 6.656203 7.488982 2.174833 2.739874 3.436738 1.095880 5.097164 3.924524 2.184198 3.447436 3.195886 6.458169 3.769053 2.524863 4.341416 0.000000 4.263758 3.669555 2.136623 3.340631 2.487013 5.935164 5.546225 6.815102 5.869126 1.102431 7.534282 6.688148 7.478348 3.208556 2.132832 6.310802 5.717364 7.169845 5.473513 0.000000 3.899713 2.429469 2.077232 2.909839 2.986409 5.488606 4.924604 6.644217 5.279312 1.104921 7.469583 6.283802 7.313142 2.527468 2.164704 5.782230 4.757451 7.088890 4.609159 1.787127 0.000000 5.428866 6.759933 7.152324 9.859710 10.606526 3.449796 4.721804 2.178329 3.924454 8.313811 1.095745 3.441929 2.180197 6.375362 9.648477 4.779847 5.538501 2.507505 5.020261 8.350962 8.421906 0.000000 5.377653 4.961352 6.337121 8.852311 9.258400 3.447093 4.719203 3.918939 2.175791 6.916218 3.441285 1.095702 2.179955 5.368932 8.409254 5.571754 4.814633 5.016140 2.514953 6.954551 6.478314 4.347916 0.000000 2.348053 3.226469 1.021398 3.200779 3.919854 4.554619 3.845926 5.242022 5.086249 2.164486 6.259822 6.127595 6.651774 2.058883 2.931798 4.294343 4.304085 5.278462 4.986684 2.531069 3.003303 6.975402 6.763993 0.000000 6.164073 6.639314 7.487231 10.238294 10.672650 3.935981 5.449217 3.441295 3.443828 8.330515 2.180513 2.181668 1.095911 6.637379 9.818393 5.949498 5.947293 4.347133 4.353972 8.260590 8.174008 2.512115 2.512400 7.591946 0.000000 5.448355 5.027516 3.830972 1.017546 2.741453 7.814761 6.648902 8.813200 8.165449 3.415619 9.978587 9.409383 10.249187 4.644920 2.108116 6.985318 6.489217 8.817294 7.618029 4.204382 3.830015 10.799209 9.850742 4.098422 11.239963 0.000000 3.765231 3.442457 2.470998 1.019059 3.323254 6.099137 4.904286 7.130978 6.498216 2.589759 8.323905 7.786559 8.614692 3.002272 2.095794 5.276343 4.743056 7.165621 5.990704 3.610024 2.928222 9.169077 8.289141 2.886046 9.634045 1.753703 0.000000 6.612332 5.958753 4.448386 2.602963 1.041840 8.806876 7.959287 9.758903 8.920542 3.358921 10.707483 9.947212 10.795359 5.597162 1.979008 8.491891 7.919541 9.903855 8.370981 3.519827 3.858178 11.513633 10.231392 4.681158 11.657934 2.496545 3.607120 0.000000 1.6577200 0.2196810 0.2119659 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= 171 171 171 171 171 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 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= 5946 LenP2D= 19644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.10D-03 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= 168 168 168 168 168 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -702.342191629022 -702.264847169448 0.077344459573 -702.541269214598 -0.276422045150 -702.583135945789 -0.041866731191 -702.657011136976 -0.073875191187 -702.659912622388 -0.002901485412 -702.660168814546 -0.000256192158 -702.660227272985 -0.000058458440 -702.660233997076 -0.000006724090 -702.660524452460 -0.000290455385 -702.660525523081 -0.000001070620 -702.660525341138 0.000000181942 -702.660525672756 -0.000000331617 -702.660525699741 -0.000000026985 -702.660525701072 -0.000000001331 -702.660525701322 -0.000000000250 -702.660525701328 -0.000000000006 -702.660525701351 -0.000000000024 -702.660525701 18 6.998782102153e+02 -3.536408448083e+03 1.186034038400e+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. -3.43054225e-01 2.26993462e-01 -1.96449062e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007885372 -0.002033262 -0.016638245 0.005704061 0.007199773 0.064458851 0.004519289 0.012241313 0.015340150 0.011673591 -0.003992032 0.011249950 0.012036847 -0.006425457 0.025841098 -0.000036767 -0.012533639 0.000317084 0.004515824 -0.010127165 -0.002130588 0.001271824 -0.002672007 -0.004083181 -0.006457333 0.000401117 0.011107402 -0.009822726 -0.009782563 0.011964591 0.006747317 0.001830664 -0.008249823 -0.001540137 0.006613798 0.006915136 0.006367227 0.008561224 0.000274283 -0.025206242 -0.009946539 -0.061799608 -0.015849653 -0.000679212 -0.011799456 0.006158877 0.001936685 0.004215490 0.000192767 0.001384323 -0.001225992 0.000195550 -0.004421151 -0.003632001 0.000864052 -0.000724546 -0.000305687 0.001848866 0.000641817 -0.017777735 0.003211334 0.004038201 -0.001144940 0.003655439 0.000993507 -0.003657394 -0.000282479 0.002815819 0.003302112 0.004343917 -0.004061599 -0.001720489 0.003238678 0.004085970 0.000063848 -0.000132861 0.013180511 -0.002975036 -0.006343732 -0.013813968 -0.005652037 -0.002988157 0.015288418 -0.012257782 0.064458851 0.012722376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -702.683634763767 -702.683794925997 -0.000160162231 -702.683785414978 0.000009511020 -702.683796965565 -0.000011550587 -702.683717249983 0.000079715582 -702.683717233541 0.000000016442 -702.683717432377 -0.000000198837 -702.683717463641 -0.000000031263 -702.683717487157 -0.000000023517 -702.683717487675 -0.000000000518 -702.683717487704 -0.000000000028 -702.683717487693 0.000000000010 -702.683717488 12 6.992932727781e+02 -3.482196497123e+03 1.159127984837e+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 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 -18.801503 -18.750443 -14.038436 -14.017870 -13.964504 -10.049094 -9.978279 -9.958869 -9.942374 -9.918755 -9.911506 -9.911296 -9.910746 -9.909012 -9.906273 -1.007651 -0.927408 -0.876244 -0.848764 -0.781057 -0.776115 -0.709077 -0.677585 -0.671896 -0.625505 -0.554583 -0.550403 -0.539335 -0.530063 -0.497571 -0.488653 -0.470279 -0.461290 -0.429239 -0.423469 -0.413854 -0.404326 -0.387431 -0.382637 -0.378013 -0.371219 -0.361466 -0.353381 -0.329231 -0.314318 -0.311875 -0.308821 -0.297503 -0.252276 -0.236770 -0.231346 -0.229491 -0.226470 -0.203900 -0.203371 -0.051469 -0.041211 -0.012352 -0.008937 0.045271 0.055633 0.074802 0.088920 0.094018 0.100297 0.110125 0.112970 0.127366 0.130040 0.135573 0.141600 0.152784 0.157751 0.161054 0.172326 0.177991 0.183833 0.192671 0.207647 0.221275 0.228978 0.253907 0.261605 0.273881 0.278835 0.281609 0.289846 0.298402 0.302197 0.317517 0.324837 0.330374 0.339442 0.345872 0.350435 0.356259 0.358860 0.367361 0.378028 0.380879 0.395516 0.400276 0.401607 0.416291 0.424046 0.439379 0.446886 0.460828 0.465434 0.482095 0.489887 0.499870 0.506676 0.520028 0.528329 0.548525 0.584578 0.593426 0.605589 0.613924 0.615741 0.622558 0.658336 0.660176 0.686860 0.718692 0.749258 0.755516 0.785358 0.794236 0.808262 0.826648 0.835991 0.850689 0.880799 0.908439 0.924848 0.942649 0.951508 0.965387 0.979399 0.986739 1.003019 1.020843 1.032244 1.086059 1.098362 1.111356 1.132801 1.145197 1.175517 1.222514 1.256539 1.300988 1.321368 1.347331 1.412555 1.470308 1.482302 1.666297 1.735662 22.293915 22.360881 22.429044 22.517962 22.550102 22.591315 22.599004 22.650520 22.669357 22.771911 31.431800 31.472148 31.546533 41.516132 41.536085 29.116317 29.117670 22.045955 22.046820 22.047981 15.959317 15.959405 15.958029 15.957249 15.955456 15.955265 15.956022 15.956133 15.955899 15.954772 2.406872 2.761204 1.888562 2.045913 1.505022 2.035333 1.601474 1.607664 1.660483 1.694387 1.752474 1.430115 1.541040 1.549225 1.519059 1.366399 1.441588 1.224322 1.485858 1.409836 1.450860 1.458775 2.039221 1.303573 1.258623 1.363955 1.495423 1.552357 1.159016 1.458919 1.703834 1.394038 1.542109 2.265625 2.182191 1.971236 1.246595 1.415547 1.821696 1.693922 1.546673 1.377047 2.328108 1.955108 1.524787 1.874008 1.423805 1.456110 1.369520 1.385846 1.447915 1.535396 1.231451 1.269719 1.269709 1.650127 1.248989 1.169700 1.280311 1.562763 1.508292 1.394715 1.965772 1.649562 1.000190 1.351410 1.384706 1.462072 1.510386 1.268464 1.790281 1.307092 1.542759 1.545335 1.436075 1.810156 1.751197 1.949946 1.784716 1.614385 1.781513 1.473124 1.770260 1.821614 1.789760 1.618047 1.984010 1.718987 1.818468 1.830358 2.260722 1.916031 2.665573 2.247896 2.663614 1.814768 2.245510 2.248407 2.517561 2.210548 2.571720 2.312221 2.140402 2.363437 2.257774 2.413204 2.746943 2.072181 2.132913 2.288547 2.828955 2.404743 2.650432 2.777390 2.640904 2.575876 2.957763 2.773436 2.821274 2.739168 2.938499 2.969367 2.991051 2.954541 2.925428 3.007387 2.859126 2.934190 2.844632 2.986349 2.638839 2.714680 2.621729 2.667877 2.711432 2.596087 3.007378 2.826574 3.303631 2.718633 2.915728 3.566752 3.813911 2.966930 5.142031 5.176758 57.409356 57.396601 57.409651 57.409728 57.406506 57.396997 57.386406 57.386825 57.395435 57.381207 80.074767 80.073046 80.067605 105.845124 105.846600 6.992932727781D+02 PT2977.600S 2018-01-19T18:24:44.000+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 N N C C C C C C C C C C H H H H H H H H H H H H H -0.277396 -0.247874 -0.364641 -0.595788 -0.312669 0.488325 -0.505710 -0.425485 -0.354175 -0.473015 -0.228051 -0.239080 -0.239342 0.327362 0.126443 0.219980 0.243689 0.236843 0.287875 0.285882 0.233507 0.228664 0.233407 0.301280 0.231655 0.304843 0.291454 0.222016 0.00000 -10.04909 -9.97828 -9.95887 -9.94237 -9.91875 -9.91151 -9.91130 -9.91075 -9.90901 -9.90627 -1.00765 -0.92741 -0.87624 -0.84876 -0.78106 -0.77611 -0.70908 -0.67758 -0.67190 -0.62550 -0.55458 -0.55040 -0.53934 -0.53006 -0.49757 -0.48865 -0.47028 -0.46129 -0.42924 -0.42347 -0.41385 -0.40433 -0.38743 -0.38264 -0.37801 -0.37122 -0.36147 -0.35338 -0.32923 -0.31432 -0.31187 -0.30882 -0.29750 -0.25228 -0.23677 -0.23135 -0.22949 -0.22647 -0.20390 -0.20337 -0.05147 -0.04121 -0.01235 -0.00894 0.04527 0.05563 0.07480 0.08892 0.09402 0.10030 0.11013 0.11297 0.12737 0.13004 0.13557 0.14160 0.15278 0.15775 0.16105 0.17233 0.17799 0.18383 0.19267 0.20765 0.22128 0.22898 0.25391 0.26161 0.27388 0.27884 0.28161 0.28985 0.29840 0.30220 0.31752 0.32484 0.33037 0.33944 0.34587 0.35043 0.35626 0.35886 0.36736 0.37803 0.38088 0.39552 0.40028 0.40161 0.41629 0.42405 0.43938 0.44689 0.46083 0.46543 0.48210 0.48989 0.49987 0.50668 0.52003 0.52833 0.54852 0.58458 0.59343 0.60559 0.61392 0.61574 0.62256 0.65834 0.66018 0.68686 0.71869 0.74926 0.75552 0.78536 0.79424 0.80826 0.82665 0.83599 0.85069 0.88080 0.90844 0.92485 0.94265 0.95151 0.96539 0.97940 0.98674 1.00302 1.02084 1.03224 1.08606 1.09836 1.11136 1.13280 1.14520 1.17552 1.22251 1.25654 1.30099 1.32137 1.34733 1.41256 1.47031 1.48230 1.66630 1.73566 22.29392 22.36088 22.42904 22.51796 22.55010 22.59132 22.59900 22.65052 22.66936 22.77191 31.43180 31.47215 31.54653 41.51613 41.53609 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 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13241 0.85930 0.95010 0.89271 1.07103 1.18503 1.15607 0.28835 0.39157 0.36590 1.13251 0.85921 0.97091 0.85705 1.20785 1.13978 1.03861 0.43458 0.40086 0.25444 1.15910 0.83126 0.81934 0.70434 1.05343 1.07041 1.00253 0.27804 0.28143 0.19786 1.15910 0.83137 0.82001 0.71855 0.99384 0.98362 1.16772 0.22221 0.22134 0.50354 1.15984 0.83037 0.88865 0.78308 0.92079 1.05073 0.94147 0.05539 0.35980 0.35989 1.17440 0.81404 0.75869 0.36583 0.87407 0.80421 0.90998 -0.08545 0.12737 -0.21228 1.17441 0.81407 0.74266 0.71498 0.79670 0.82463 0.97047 0.07383 0.12928 0.23680 1.17441 0.81407 0.75488 0.54473 0.88703 0.79382 0.92445 0.07830 0.21594 0.20042 1.17441 0.81403 0.75532 0.56358 0.90654 0.78469 0.91448 0.14514 0.19678 0.10997 1.17427 0.81423 0.73462 0.64292 0.81306 0.94330 0.90239 0.04978 0.20012 0.14249 1.17442 0.81416 0.75589 0.52037 0.89767 0.79219 0.91424 0.12850 0.18965 0.03837 1.17442 0.81415 0.75617 0.52153 0.88201 0.79129 0.93017 0.01080 0.20005 0.14756 1.17443 0.81417 0.75706 0.53121 0.89946 0.79320 0.90549 0.13703 0.21969 0.00061 1.17453 0.81435 0.80219 0.13044 0.80894 0.81984 0.83787 0.09866 0.10234 0.09309 1.17457 0.81425 0.78659 0.24080 0.90659 0.82391 0.76857 0.05708 0.10074 0.19828 0.51528 0.26440 0.50827 0.24745 0.51589 0.25203 0.51142 0.21604 0.50831 0.23337 0.50300 0.22378 0.51598 0.25671 0.51569 0.25525 0.48888 0.18171 0.51578 0.25424 0.49369 0.18910 0.48906 0.17926 0.50533 0.28435 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.292465 -0.295801 -0.397732 -0.621289 -0.349996 0.469150 -0.477832 -0.388035 -0.364943 -0.417177 -0.225463 -0.228149 -0.232367 0.317738 0.128629 0.220318 0.244284 0.232075 0.272538 0.258312 0.273226 0.227315 0.229063 0.329403 0.229984 0.317207 0.331688 0.210319 0.00000 2.00213922e-01 -8.44114769e-01 -1.09792932e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5089 -2.1455 -2.7907 3.5567 -73.7898 -94.8934 -85.1165 15.0644 8.7208 2.9814 10.8101 -10.2934 -0.5166 15.0644 8.7208 2.9814 -28.1214 -70.2682 16.6356 41.7022 -59.1271 -45.1276 19.9008 -9.1280 -2.4290 8.6194 -4739.9459 -714.3997 -480.3796 839.5568 63.3545 549.1946 -28.9986 -169.4458 -20.2502 -1289.0684 -968.5671 -187.4752 12.7502 -44.8968 141.1165 0 -702.6837175 8.977E-9 3.332E-5 8.0370222,-7.6529229,-0.3840993,11.2000176,6.4837035,2.2165677 C01[X(C10H13N3O2)] 0.2002139 -0.8441148 -1.0979293 @ 0.000067512 -0.000092149 -0.000059631 0.000002938 -0.000023117 0.000021138 0.000075834 0.000074912 -0.000033530 0.000046803 -0.000024627 -0.000019476 -0.000033749 0.000005936 -0.000023070 -0.000003726 -0.000012674 0.000059362 -0.000067690 0.000094345 -0.000000961 0.000015386 0.000022822 -0.000010744 0.000011796 -0.000042758 -0.000000359 -0.000020752 -0.000018532 -0.000037335 -0.000011606 -0.000011286 -0.000016977 0.000020841 0.000008313 -0.000001064 -0.000008063 -0.000000740 0.000022179 -0.000059073 0.000050300 0.000000924 0.000014000 0.000071703 0.000096619 0.000001822 -0.000010316 0.000006499 -0.000003004 -0.000000178 0.000009275 -0.000002025 -0.000006980 -0.000000805 -0.000002949 0.000024717 -0.000006341 0.000016503 -0.000025165 -0.000013127 -0.000029278 0.000002683 0.000058707 0.000001467 -0.000003757 -0.000000320 -0.000005383 0.000006944 0.000002859 -0.000000768 -0.000040062 -0.000015103 0.000001039 0.000002615 0.000001463 -0.000038369 -0.000013344 -0.000017082 -0.000012850 -0.000049802 -0.000010817 0.000023343 0.000010197 -0.000012283 194.12589999999994 AuxInfo=1/0/N:13,11,12,8,9,10,7,6,15,14,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,14.1/rA:28OO1NNN2C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s3;s8;s9;s11s12;s1s2s3;s4s5s10;s7;s7;s8;s9;s10;s10;s11;s12;s3;s13;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000244144 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12589999999994 0 1 AuxInfo=1/0/N:13,11,12,8,9,10,7,6,15,14,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,14.1/rA:28OO1NNN2C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s3;s8;s9;s11s12;s1s2s3;s4s5s10;s7;s7;s8;s9;s10;s10;s11;s12;s3;s13;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8390.inp" -scrdir="/scratch/" chk=000244144-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 000244144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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| 0.000118 0.000044 0.115350 0.032735 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.785413e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 921.0915125285 176 412 176 55 55 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 0 194.12589999999994 AuxInfo=1/0/N:13,11,12,8,9,10,7,6,15,14,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,14.1/rA:28OO1NNN2C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s3;s8;s9;s11s12;s1s2s3;s4s5s10;s7;s7;s8;s9;s10;s10;s11;s12;s3;s13;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365548 0.000000 2.270910 2.353938 0.000000 4.547381 4.085761 2.836019 0.000000 5.869747 5.181281 3.632179 2.437625 0.000000 2.496886 3.452873 4.389566 6.876713 7.958578 0.000000 1.504462 2.792910 3.654662 5.779324 7.219448 1.513237 0.000000 3.371526 4.785152 5.315793 7.891312 8.904154 1.418009 2.544850 0.000000 3.327836 3.324212 4.700308 7.189457 8.015202 1.419594 2.544956 2.447177 0.000000 3.673137 2.917404 1.468430 2.462871 2.431262 5.565073 4.942245 6.569005 5.585597 0.000000 4.608381 5.737793 6.319276 9.022035 9.793142 2.458598 3.845273 1.412844 2.828713 7.444353 0.000000 4.574011 4.587816 5.808500 8.412893 8.990228 2.456010 3.842864 2.823240 1.412232 6.590250 2.448080 0.000000 5.102670 5.658038 6.534307 9.256631 9.833844 2.840070 4.353305 2.447791 2.450972 7.455159 1.414389 1.415040 0.000000 1.407785 1.259559 1.380803 3.667672 4.807004 3.264866 2.461389 4.388416 3.553301 2.495545 5.451571 4.802163 5.625050 0.000000 4.673944 4.036600 2.519098 1.392637 1.314609 6.840251 5.995203 7.830708 6.982379 1.533506 8.809094 8.062042 8.914464 3.618470 0.000000 2.052492 3.750055 4.295708 6.200309 7.824534 2.179157 1.101363 2.686109 3.441216 5.678049 4.084834 4.614720 4.873473 3.268148 6.576975 0.000000 2.118623 2.401971 3.877109 5.654137 7.223168 2.178086 1.103682 3.408401 2.722396 4.984401 4.592346 4.106579 4.871564 2.541611 5.967750 1.812883 0.000000 3.457296 5.283463 5.515807 7.953791 9.109246 2.179211 2.748528 1.097202 3.441218 6.880306 2.178259 3.920441 3.441527 4.698764 8.011585 2.458439 3.725422 0.000000 3.368733 2.610428 4.399495 6.656203 7.488982 2.174833 2.739875 3.436738 1.095880 5.097164 3.924524 2.184198 3.447435 3.195886 6.458169 3.769053 2.524863 4.341417 0.000000 4.263758 3.669555 2.136624 3.340632 2.487013 5.935164 5.546225 6.815102 5.869127 1.102431 7.534282 6.688148 7.478348 3.208557 2.132832 6.310802 5.717365 7.169845 5.473513 0.000000 3.899713 2.429468 2.077231 2.909839 2.986409 5.488606 4.924604 6.644217 5.279312 1.104921 7.469582 6.283802 7.313141 2.527468 2.164704 5.782230 4.757451 7.088890 4.609160 1.787126 0.000000 5.428866 6.759933 7.152324 9.859710 10.606525 3.449796 4.721804 2.178329 3.924453 8.313811 1.095745 3.441928 2.180197 6.375362 9.648477 4.779847 5.538501 2.507506 5.020261 8.350961 8.421905 0.000000 5.377654 4.961353 6.337121 8.852311 9.258400 3.447093 4.719203 3.918939 2.175790 6.916218 3.441285 1.095702 2.179954 5.368932 8.409254 5.571754 4.814633 5.016141 2.514953 6.954552 6.478314 4.347915 0.000000 2.348053 3.226469 1.021398 3.200780 3.919853 4.554620 3.845926 5.242022 5.086250 2.164486 6.259822 6.127596 6.651774 2.058883 2.931798 4.294344 4.304085 5.278462 4.986685 2.531069 3.003303 6.975402 6.763994 0.000000 6.164074 6.639314 7.487231 10.238294 10.672650 3.935981 5.449217 3.441295 3.443827 8.330515 2.180513 2.181668 1.095911 6.637379 9.818394 5.949498 5.947293 4.347134 4.353972 8.260590 8.174007 2.512115 2.512399 7.591947 0.000000 5.448355 5.027516 3.830972 1.017546 2.741453 7.814762 6.648902 8.813201 8.165449 3.415619 9.978587 9.409384 10.249186 4.644921 2.108116 6.985318 6.489217 8.817294 7.618030 4.204382 3.830015 10.799208 9.850743 4.098421 11.239963 0.000000 3.765230 3.442457 2.470997 1.019059 3.323254 6.099137 4.904286 7.130978 6.498216 2.589759 8.323905 7.786559 8.614691 3.002272 2.095794 5.276343 4.743056 7.165620 5.990704 3.610024 2.928221 9.169077 8.289141 2.886046 9.634045 1.753703 0.000000 6.612332 5.958753 4.448386 2.602964 1.041841 8.806877 7.959287 9.758903 8.920543 3.358922 10.707483 9.947212 10.795359 5.597162 1.979009 8.491892 7.919542 9.903855 8.370982 3.519827 3.858179 11.513633 10.231393 4.681158 11.657934 2.496546 3.607121 0.000000 C10H13N3O2 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 0 194.12589999999994 AuxInfo=1/0/N:13,11,12,8,9,10,7,6,15,14,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,14.1/rA:28OO1NNN2C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s3;s8;s9;s11s12;s1s2s3;s4s5s10;s7;s7;s8;s9;s10;s10;s11;s12;s3;s13;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6577199 0.2196810 0.2119659 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= 5946 LenP2D= 19644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.10D-03 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= 168 168 168 168 168 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -702.374220169767 -702.254785931382 0.119434238384 -702.562825844857 -0.308039913475 -702.588852830790 -0.026026985933 -702.675434165596 -0.086581334806 -702.682695868056 -0.007261702460 -702.683750923588 -0.001055055532 -702.683831677329 -0.000080753741 -702.683847958395 -0.000016281066 -702.683749147189 0.000098811206 -702.683749690159 -0.000000542969 -702.683749621751 0.000000068408 -702.683749799503 -0.000000177752 -702.683749811166 -0.000000011663 -702.683749811784 -0.000000000618 -702.683749811972 -0.000000000188 -702.683749811990 -0.000000000019 -702.683749812 17 6.992931501918e+02 -3.482196310055e+03 1.159127897523e+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=124094573. 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= 7.65D-15 1.15D-09 XBig12= 2.25D+02 6.46D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.65D-15 1.15D-09 XBig12= 7.06D+01 2.08D+00. 84 vectors produced by pass 2 Test12= 7.65D-15 1.15D-09 XBig12= 3.39D-01 5.82D-02. 84 vectors produced by pass 3 Test12= 7.65D-15 1.15D-09 XBig12= 1.35D-04 1.05D-03. 61 vectors produced by pass 4 Test12= 7.65D-15 1.15D-09 XBig12= 1.98D-08 2.75D-05. 3 vectors produced by pass 5 Test12= 7.65D-15 1.15D-09 XBig12= 2.31D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 7.65D-15 1.15D-09 XBig12= 5.80D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 402 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.396 3.380 124.373 8.410 -5.568 100.102 257.077 4.462 246.442 20.479 -24.246 203.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1214.700S 2018-01-19T18:30:00.000+01:00 -18.80152 -18.75045 -14.03842 -14.01788 -13.96450 -10.04909 -9.97828 -9.95888 -9.94237 -9.91877 -9.91151 -9.91130 -9.91075 -9.90901 -9.90628 -1.00765 -0.92741 -0.87624 -0.84876 -0.78105 -0.77611 -0.70908 -0.67759 -0.67189 -0.62551 -0.55458 -0.55040 -0.53933 -0.53006 -0.49757 -0.48866 -0.47028 -0.46128 -0.42924 -0.42347 -0.41386 -0.40432 -0.38743 -0.38264 -0.37802 -0.37122 -0.36146 -0.35338 -0.32924 -0.31432 -0.31188 -0.30882 -0.29750 -0.25228 -0.23677 -0.23134 -0.22949 -0.22648 -0.20390 -0.20337 -0.05147 -0.04122 -0.01234 -0.00894 0.04528 0.05564 0.07481 0.08893 0.09403 0.10030 0.11013 0.11296 0.12736 0.13004 0.13557 0.14160 0.15278 0.15772 0.16104 0.17232 0.17800 0.18383 0.19267 0.20765 0.22126 0.22897 0.25391 0.26159 0.27388 0.27883 0.28162 0.28985 0.29838 0.30216 0.31754 0.32481 0.33040 0.33945 0.34588 0.35044 0.35627 0.35884 0.36736 0.37801 0.38088 0.39553 0.40025 0.40165 0.41630 0.42405 0.43939 0.44686 0.46084 0.46541 0.48210 0.48983 0.49990 0.50666 0.52001 0.52831 0.54852 0.58457 0.59344 0.60560 0.61391 0.61576 0.62254 0.65831 0.66015 0.68687 0.71869 0.74924 0.75550 0.78537 0.79426 0.80824 0.82666 0.83600 0.85070 0.88078 0.90844 0.92485 0.94265 0.95149 0.96540 0.97940 0.98675 1.00303 1.02088 1.03221 1.08605 1.09836 1.11135 1.13281 1.14521 1.17552 1.22252 1.25654 1.30101 1.32138 1.34733 1.41251 1.47034 1.48229 1.66632 1.73563 22.29391 22.36088 22.42905 22.51796 22.55010 22.59131 22.59901 22.65051 22.66936 22.77191 31.43180 31.47216 31.54653 41.51612 41.53608 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.292400 -0.295731 -0.397738 -0.621349 -0.350033 0.468757 -0.477935 -0.387898 -0.364686 -0.417142 -0.225488 -0.228064 -0.232343 0.317633 0.128675 0.220347 0.244385 0.232031 0.272540 0.258301 0.273207 0.227311 0.229046 0.329377 0.229967 0.317225 0.331683 0.210322 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 N N C C C C C C C C C C -0.292400 -0.295731 -0.068361 0.027560 -0.139711 0.468757 -0.013203 -0.155867 -0.092146 0.114365 0.001824 0.000982 -0.002376 0.317633 0.128675 0.00000 -2.49056764e-01 1.35938406e+00 -2.21037194e-01 1.76396424e+02 3.37994223e+00 1.24372655e+02 8.40965437e+00 -5.56777734e+00 1.00102385e+02 -15.5433 -2.3695 -0.0008 -0.0004 0.0005 8.4482 17.5549 25.6567 34.6288 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 17.0136 25.5260 34.2252 45.6652 61.7228 87.8638 152.0497 181.1737 251.3079 279.8872 287.5484 345.6888 396.1220 403.8004 432.0954 438.2937 476.3882 492.6677 522.4947 587.5084 614.6760 617.7535 637.2583 654.7393 697.9184 705.4745 758.2733 815.6803 826.7615 836.0531 858.8387 870.5882 922.0499 939.3029 975.0794 982.7730 990.2499 1001.2987 1020.7566 1026.5409 1052.6106 1080.2583 1091.0497 1110.7507 1173.3246 1189.2636 1194.9875 1222.0413 1239.2166 1241.7507 1331.5404 1333.3289 1350.1959 1379.2175 1385.2107 1442.0259 1456.2366 1462.3290 1483.4914 1487.4400 1594.1926 1604.1476 1614.1755 1645.4683 1660.4955 3024.0710 3035.4830 3090.7487 3109.6148 3119.0810 3128.0122 3139.8992 3150.8060 3164.8751 3320.3337 3525.3372 3560.9585 3675.1434 4.6304 4.6817 4.5756 4.7838 5.3975 6.4206 5.8031 3.7377 5.1425 5.7771 4.6681 2.8328 2.7380 2.8193 1.3569 1.1861 3.2773 1.6690 2.8823 4.0446 3.0671 3.5036 3.6406 1.7185 7.1069 1.9625 2.1402 3.5398 1.9420 2.2729 1.2491 3.0991 2.9116 1.8419 1.8206 1.4169 5.2136 1.3438 2.0712 2.2196 1.6938 1.7636 1.5231 3.7211 1.0542 1.1738 1.8788 2.8358 1.1633 1.2416 1.2562 1.2814 1.2548 3.3727 7.9918 2.1703 1.0876 1.1360 2.1998 1.8970 6.0404 1.3078 6.0081 4.3744 7.0504 1.0596 1.0586 1.1034 1.1072 1.0868 1.0873 1.0920 1.0964 1.1016 1.0761 1.0448 1.0771 1.1037 0.0008 0.0018 0.0032 0.0059 0.0121 0.0292 0.0790 0.0723 0.1914 0.2666 0.2274 0.1995 0.2531 0.2709 0.1493 0.1342 0.4382 0.2387 0.4636 0.8225 0.6828 0.7878 0.8711 0.4341 2.0396 0.5755 0.7250 1.3876 0.7821 0.9361 0.5428 1.3839 1.4585 0.9575 1.0199 0.8063 3.0122 0.7938 1.2715 1.3781 1.1057 1.2126 1.0682 2.7049 0.8551 0.9782 1.5807 2.4952 1.0525 1.1280 1.3122 1.3422 1.3478 3.7801 9.0349 2.6590 1.3589 1.4313 2.8524 2.4728 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